REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kqx_1_H DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE GKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXXYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.636 174.600 0.060 0.000 1.055 86 S CA 0.000 58.239 58.200 0.065 0.000 1.107 86 S CB 0.000 63.238 63.200 0.063 0.000 0.593 87 E N 2.235 122.469 120.200 0.057 0.000 2.324 87 E HA 0.515 4.865 4.350 0.000 0.000 0.271 87 E C -0.206 176.436 176.600 0.070 0.000 1.028 87 E CA 0.095 56.528 56.400 0.054 0.000 0.890 87 E CB 0.467 30.194 29.700 0.044 0.000 1.004 87 E HN 0.678 nan 8.360 nan 0.000 0.431 88 V N 4.051 124.008 119.914 0.072 0.000 2.432 88 V HA 0.493 4.613 4.120 0.000 0.000 0.271 88 V C -2.268 173.893 176.094 0.112 0.000 1.046 88 V CA -1.807 60.559 62.300 0.110 0.000 0.945 88 V CB 1.120 32.999 31.823 0.093 0.000 0.992 88 V HN 0.748 nan 8.190 nan 0.000 0.471 89 P HA 0.310 nan 4.420 nan 0.000 0.271 89 P C -1.029 176.307 177.300 0.060 0.000 1.218 89 P CA -0.012 63.119 63.100 0.051 0.000 0.780 89 P CB 0.550 32.231 31.700 -0.032 0.000 0.901 90 Q N 0.275 120.079 119.800 0.007 0.000 2.394 90 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 90 Q C 0.565 176.543 176.000 -0.037 0.000 1.089 90 Q CA -0.951 54.851 55.803 -0.002 0.000 0.812 90 Q CB 2.387 31.124 28.738 -0.001 0.000 1.353 90 Q HN 0.045 nan 8.270 nan 0.000 0.438 91 V N 0.364 120.253 119.914 -0.043 0.000 2.500 91 V HA 0.022 4.142 4.120 0.000 0.000 0.243 91 V C 0.653 176.726 176.094 -0.035 0.000 1.039 91 V CA 0.663 62.934 62.300 -0.049 0.000 1.053 91 V CB 0.472 32.261 31.823 -0.057 0.000 0.695 91 V HN 0.630 nan 8.190 nan 0.000 0.463 92 V N -2.399 117.497 119.914 -0.031 0.000 3.074 92 V HA 0.578 4.698 4.120 0.000 0.000 0.314 92 V C 1.119 177.200 176.094 -0.023 0.000 1.117 92 V CA 0.106 62.391 62.300 -0.025 0.000 1.014 92 V CB 1.403 33.210 31.823 -0.025 0.000 1.057 92 V HN 0.222 nan 8.190 nan 0.000 0.438 93 S N 0.811 116.501 115.700 -0.017 0.000 2.474 93 S HA 0.001 4.471 4.470 0.000 0.000 0.235 93 S C 1.360 175.950 174.600 -0.017 0.000 0.997 93 S CA 1.184 59.376 58.200 -0.014 0.000 0.949 93 S CB -0.768 62.428 63.200 -0.008 0.000 0.766 93 S HN 0.723 nan 8.310 nan 0.000 0.517 94 L N 0.973 122.182 121.223 -0.022 0.000 2.554 94 L HA 0.161 4.501 4.340 0.000 0.000 0.226 94 L C -0.037 176.799 176.870 -0.057 0.000 1.137 94 L CA 0.071 54.895 54.840 -0.028 0.000 0.863 94 L CB -0.610 41.438 42.059 -0.019 0.000 0.985 94 L HN 0.171 nan 8.230 nan 0.000 0.451 95 D N 2.354 122.716 120.400 -0.063 0.000 2.417 95 D HA 0.124 4.764 4.640 0.000 0.000 0.250 95 D C -1.993 174.231 176.300 -0.127 0.000 1.166 95 D CA -1.130 52.810 54.000 -0.100 0.000 0.881 95 D CB 0.731 41.499 40.800 -0.053 0.000 1.164 95 D HN 0.001 nan 8.370 nan 0.000 0.467 96 P HA 0.042 nan 4.420 nan 0.000 0.269 96 P C 0.491 177.717 177.300 -0.123 0.000 1.215 96 P CA -0.130 62.816 63.100 -0.256 0.000 0.780 96 P CB 0.531 31.809 31.700 -0.703 0.000 0.898 97 T N -3.137 111.395 114.554 -0.037 0.000 3.145 97 T HA 0.332 4.682 4.350 0.000 0.000 0.281 97 T C 0.337 175.055 174.700 0.031 0.000 1.003 97 T CA -0.213 61.890 62.100 0.005 0.000 0.901 97 T CB -0.452 68.427 68.868 0.019 0.000 1.112 97 T HN 0.582 nan 8.240 nan 0.000 0.535 98 S N 0.360 116.094 115.700 0.058 0.000 2.615 98 S HA 0.675 5.145 4.470 0.000 0.000 0.269 98 S C -1.214 173.489 174.600 0.171 0.000 1.161 98 S CA -1.205 57.048 58.200 0.088 0.000 0.817 98 S CB 0.718 63.965 63.200 0.080 0.000 1.131 98 S HN 0.278 nan 8.310 nan 0.000 0.467 99 I N 2.638 123.290 120.570 0.137 0.000 2.371 99 I HA 0.348 4.518 4.170 0.000 0.000 0.290 99 I C -2.067 174.090 176.117 0.066 0.000 1.028 99 I CA -2.014 59.376 61.300 0.150 0.000 1.345 99 I CB 1.028 39.065 38.000 0.061 0.000 1.407 99 I HN 0.488 nan 8.210 nan 0.000 0.501 100 P HA 0.327 nan 4.420 nan 0.000 0.276 100 P C -0.758 176.445 177.300 -0.162 0.000 1.243 100 P CA 0.086 63.123 63.100 -0.106 0.000 0.768 100 P CB 0.942 32.491 31.700 -0.252 0.000 0.856 101 I N 1.986 122.479 120.570 -0.128 0.000 2.447 101 I HA 0.256 4.426 4.170 0.000 0.000 0.287 101 I C 0.453 176.442 176.117 -0.214 0.000 1.023 101 I CA -0.773 60.389 61.300 -0.229 0.000 1.083 101 I CB 2.386 40.205 38.000 -0.303 0.000 1.245 101 I HN 0.308 nan 8.210 nan 0.000 0.434 102 E N 5.193 125.306 120.200 -0.146 0.000 2.130 102 E HA 0.220 4.570 4.350 0.000 0.000 0.284 102 E C -0.561 176.039 176.600 0.001 0.000 1.018 102 E CA -0.161 56.225 56.400 -0.023 0.000 0.817 102 E CB 0.812 30.548 29.700 0.060 0.000 1.078 102 E HN 0.490 nan 8.360 nan 0.000 0.396 103 Y N 2.692 123.023 120.300 0.050 0.000 2.301 103 Y HA -0.006 4.545 4.550 0.000 0.000 0.295 103 Y C 1.430 177.052 175.900 -0.463 0.000 1.126 103 Y CA 0.217 58.212 58.100 -0.176 0.000 1.154 103 Y CB 0.188 38.512 38.460 -0.227 0.000 1.075 103 Y HN 0.466 nan 8.280 nan 0.000 0.534 104 N N 1.787 120.400 118.700 -0.145 0.000 2.439 104 N HA 0.039 4.779 4.740 0.000 0.000 0.243 104 N C -0.626 174.843 175.510 -0.069 0.000 1.088 104 N CA 0.091 52.993 53.050 -0.247 0.000 0.940 104 N CB 0.643 39.013 38.487 -0.195 0.000 1.180 104 N HN 0.245 nan 8.380 nan 0.000 0.505 105 T N 1.362 115.976 114.554 0.101 0.000 2.927 105 T HA 0.379 4.729 4.350 0.000 0.000 0.281 105 T C -1.740 172.876 174.700 -0.140 0.000 0.998 105 T CA -1.623 60.487 62.100 0.017 0.000 1.019 105 T CB 1.615 70.533 68.868 0.084 0.000 1.061 105 T HN 0.196 nan 8.240 nan 0.000 0.518 106 P HA -0.077 nan 4.420 nan 0.000 0.216 106 P C 1.734 178.722 177.300 -0.519 0.000 1.150 106 P CA 0.637 63.401 63.100 -0.561 0.000 0.837 106 P CB -0.171 30.798 31.700 -1.218 0.000 0.786 107 I N -0.769 119.444 120.570 -0.594 0.000 2.194 107 I HA -0.251 3.919 4.170 0.000 0.000 0.246 107 I C 2.064 177.833 176.117 -0.580 0.000 1.093 107 I CA 1.794 62.695 61.300 -0.665 0.000 1.355 107 I CB -2.035 35.349 38.000 -1.028 0.000 1.046 107 I HN 0.152 nan 8.210 nan 0.000 0.413 108 H N 0.489 119.363 119.070 -0.326 0.000 2.489 108 H HA -0.103 4.453 4.556 0.000 0.000 0.293 108 H C 1.589 176.788 175.328 -0.215 0.000 1.066 108 H CA 1.165 57.070 56.048 -0.239 0.000 1.305 108 H CB -0.052 29.607 29.762 -0.171 0.000 1.386 108 H HN 0.328 nan 8.280 nan 0.000 0.551 109 D N 0.207 120.531 120.400 -0.127 0.000 2.323 109 D HA 0.003 4.643 4.640 0.000 0.000 0.209 109 D C 0.418 176.625 176.300 -0.154 0.000 0.973 109 D CA 0.289 54.213 54.000 -0.127 0.000 0.874 109 D CB 0.117 40.837 40.800 -0.134 0.000 0.930 109 D HN 0.349 nan 8.370 nan 0.000 0.521 110 I N 1.949 122.406 120.570 -0.189 0.000 2.662 110 I HA -0.066 4.104 4.170 0.000 0.000 0.285 110 I C 0.711 176.759 176.117 -0.115 0.000 1.161 110 I CA 0.303 61.511 61.300 -0.154 0.000 1.415 110 I CB 0.349 38.277 38.000 -0.121 0.000 1.385 110 I HN -0.403 nan 8.210 nan 0.000 0.552 111 K N 6.096 126.428 120.400 -0.113 0.000 2.316 111 K HA 0.373 4.693 4.320 0.000 0.000 0.289 111 K C -0.832 175.801 176.600 0.054 0.000 1.070 111 K CA -0.428 55.853 56.287 -0.011 0.000 0.928 111 K CB 1.270 33.800 32.500 0.049 0.000 1.039 111 K HN 0.345 nan 8.250 nan 0.000 0.480 112 V N 4.597 124.537 119.914 0.042 0.000 2.347 112 V HA 0.141 4.261 4.120 0.000 0.000 0.280 112 V C -0.105 175.976 176.094 -0.022 0.000 1.021 112 V CA -0.747 61.583 62.300 0.050 0.000 0.847 112 V CB 1.251 33.137 31.823 0.104 0.000 0.990 112 V HN 0.655 nan 8.190 nan 0.000 0.444 113 Q N 3.460 123.190 119.800 -0.118 0.000 2.316 113 Q HA 0.587 4.927 4.340 0.000 0.000 0.264 113 Q C -1.091 174.540 176.000 -0.614 0.000 0.987 113 Q CA -0.589 54.984 55.803 -0.383 0.000 0.852 113 Q CB 2.891 31.325 28.738 -0.506 0.000 1.287 113 Q HN 0.544 nan 8.270 nan 0.000 0.448 114 V N 3.726 123.304 119.914 -0.560 0.000 2.384 114 V HA 0.420 4.540 4.120 0.000 0.000 0.287 114 V C -0.904 174.848 176.094 -0.569 0.000 1.020 114 V CA -0.663 61.355 62.300 -0.470 0.000 0.850 114 V CB 0.433 32.145 31.823 -0.184 0.000 0.987 114 V HN 0.606 nan 8.190 nan 0.000 0.436 115 Y N 1.386 121.532 120.300 -0.258 0.000 2.468 115 Y HA 0.416 4.966 4.550 0.000 0.000 0.342 115 Y C 0.466 176.293 175.900 -0.121 0.000 1.021 115 Y CA -0.965 56.975 58.100 -0.267 0.000 1.079 115 Y CB 1.426 39.524 38.460 -0.603 0.000 1.226 115 Y HN 0.515 nan 8.280 nan 0.000 0.460 116 D N 2.477 122.968 120.400 0.152 0.000 2.348 116 D HA 0.026 4.666 4.640 0.000 0.000 0.253 116 D C 0.845 177.287 176.300 0.237 0.000 1.161 116 D CA 0.361 54.446 54.000 0.141 0.000 0.876 116 D CB 1.169 42.027 40.800 0.097 0.000 1.160 116 D HN 0.736 nan 8.370 nan 0.000 0.459 117 I N 3.414 124.124 120.570 0.233 0.000 2.454 117 I HA -0.189 3.981 4.170 0.000 0.000 0.254 117 I C 0.657 176.869 176.117 0.158 0.000 1.156 117 I CA 0.910 62.361 61.300 0.252 0.000 1.433 117 I CB 0.139 38.255 38.000 0.193 0.000 1.082 117 I HN 0.205 nan 8.210 nan 0.000 0.432 118 K N 0.985 121.455 120.400 0.118 0.000 2.412 118 K HA 0.280 4.600 4.320 0.000 0.000 0.284 118 K C 0.651 177.309 176.600 0.095 0.000 1.046 118 K CA 0.655 56.992 56.287 0.083 0.000 0.999 118 K CB 0.553 33.090 32.500 0.062 0.000 0.941 118 K HN 0.425 nan 8.250 nan 0.000 0.474 119 G N 1.698 110.545 108.800 0.079 0.000 2.797 119 G HA2 0.022 3.982 3.960 0.000 0.000 0.195 119 G HA3 0.022 3.982 3.960 0.000 0.000 0.195 119 G C 0.391 175.331 174.900 0.067 0.000 1.026 119 G CA -0.160 44.987 45.100 0.079 0.000 0.759 119 G HN 1.131 nan 8.290 nan 0.000 0.475 120 G N -1.374 107.465 108.800 0.065 0.000 2.746 120 G HA2 0.198 4.158 3.960 0.000 0.000 0.685 120 G HA3 0.198 4.158 3.960 0.000 0.000 0.685 120 G C -0.124 174.716 174.900 -0.099 0.000 1.350 120 G CA 0.043 45.141 45.100 -0.004 0.000 0.837 120 G HN 1.518 nan 8.290 nan 0.000 0.564 121 C N 1.596 120.746 119.300 -0.249 0.000 2.303 121 C HA 0.608 5.068 4.460 0.000 0.000 0.326 121 C C 0.410 175.262 174.990 -0.230 0.000 1.285 121 C CA -1.259 57.415 59.018 -0.573 0.000 1.675 121 C CB 0.459 27.804 27.740 -0.659 0.000 2.289 121 C HN 0.686 nan 8.230 nan 0.000 0.512 122 N N 1.594 120.220 118.700 -0.123 0.000 2.529 122 N HA 0.372 5.112 4.740 0.000 0.000 0.278 122 N C 0.578 176.068 175.510 -0.033 0.000 1.146 122 N CA -0.243 52.783 53.050 -0.039 0.000 0.980 122 N CB 1.430 39.912 38.487 -0.009 0.000 1.124 122 N HN 0.417 nan 8.380 nan 0.000 0.458 123 V N 1.593 121.495 119.914 -0.020 0.000 2.943 123 V HA 0.108 4.228 4.120 0.000 0.000 0.211 123 V C 1.734 177.827 176.094 -0.002 0.000 1.187 123 V CA 1.710 64.003 62.300 -0.012 0.000 1.278 123 V CB -1.225 30.592 31.823 -0.009 0.000 1.008 123 V HN 0.894 nan 8.190 nan 0.000 0.509 124 E N -0.046 120.150 120.200 -0.007 0.000 3.296 124 E HA -0.367 3.983 4.350 0.000 0.000 0.422 124 E C 0.613 177.212 176.600 -0.001 0.000 1.557 124 E CA 1.770 58.167 56.400 -0.004 0.000 1.302 124 E CB -1.954 27.745 29.700 -0.001 0.000 1.497 124 E HN 0.652 nan 8.360 nan 0.000 0.467 125 E N 2.032 122.235 120.200 0.006 0.000 2.485 125 E HA 0.291 4.641 4.350 0.000 0.000 0.266 125 E C 1.526 178.139 176.600 0.021 0.000 1.090 125 E CA 1.172 57.581 56.400 0.014 0.000 0.987 125 E CB -0.079 29.628 29.700 0.011 0.000 0.974 125 E HN 1.746 nan 8.360 nan 0.000 0.455 126 G N 0.976 109.793 108.800 0.029 0.000 2.652 126 G HA2 -0.321 3.639 3.960 0.000 0.000 0.318 126 G HA3 -0.321 3.639 3.960 0.000 0.000 0.318 126 G C -0.400 174.514 174.900 0.023 0.000 1.295 126 G CA 0.676 45.797 45.100 0.034 0.000 0.999 126 G HN 0.465 nan 8.290 nan 0.000 0.548 127 L N 0.527 121.763 121.223 0.022 0.000 2.356 127 L HA 0.727 5.067 4.340 0.000 0.000 0.277 127 L C 0.013 176.881 176.870 -0.005 0.000 0.996 127 L CA -0.141 54.706 54.840 0.012 0.000 0.822 127 L CB 2.143 44.209 42.059 0.012 0.000 1.256 127 L HN 0.657 nan 8.230 nan 0.000 0.413 128 T N 6.388 120.930 114.554 -0.019 0.000 2.772 128 T HA 0.582 4.932 4.350 0.000 0.000 0.288 128 T C -0.379 174.250 174.700 -0.119 0.000 0.994 128 T CA -0.260 61.790 62.100 -0.083 0.000 0.951 128 T CB 0.659 69.463 68.868 -0.107 0.000 0.933 128 T HN 0.267 nan 8.240 nan 0.000 0.447 129 I N 3.752 124.217 120.570 -0.174 0.000 2.362 129 I HA 0.408 4.578 4.170 0.000 0.000 0.289 129 I C -0.470 175.512 176.117 -0.225 0.000 0.994 129 I CA -1.451 59.767 61.300 -0.136 0.000 1.158 129 I CB 0.942 38.871 38.000 -0.119 0.000 1.315 129 I HN 0.576 nan 8.210 nan 0.000 0.451 130 F N 6.021 125.978 119.950 0.012 0.000 2.411 130 F HA 0.342 4.869 4.527 0.000 0.000 0.355 130 F C 0.537 176.336 175.800 -0.002 0.000 1.117 130 F CA -0.446 57.562 58.000 0.014 0.000 1.139 130 F CB 0.778 39.816 39.000 0.063 0.000 1.120 130 F HN 0.155 nan 8.300 nan 0.000 0.493 131 L N 5.925 127.172 121.223 0.040 0.000 2.334 131 L HA 0.355 4.695 4.340 0.000 0.000 0.286 131 L C -0.390 176.506 176.870 0.044 0.000 1.108 131 L CA -0.767 54.049 54.840 -0.041 0.000 0.875 131 L CB -0.036 41.824 42.059 -0.332 0.000 1.246 131 L HN 0.390 nan 8.230 nan 0.000 0.439 132 V N 0.608 120.579 119.914 0.095 0.000 2.417 132 V HA 0.610 4.730 4.120 0.000 0.000 0.291 132 V C -0.265 175.853 176.094 0.040 0.000 1.024 132 V CA -0.711 61.619 62.300 0.051 0.000 0.861 132 V CB 1.554 33.364 31.823 -0.022 0.000 0.985 132 V HN 0.756 nan 8.190 nan 0.000 0.436 133 N N 2.938 121.656 118.700 0.030 0.000 2.563 133 N HA 0.495 5.235 4.740 0.000 0.000 0.288 133 N C -0.691 174.826 175.510 0.012 0.000 1.246 133 N CA -0.847 52.222 53.050 0.030 0.000 0.946 133 N CB 1.378 39.890 38.487 0.042 0.000 1.213 133 N HN 0.711 nan 8.380 nan 0.000 0.578 134 N N -0.331 118.379 118.700 0.017 0.000 2.751 134 N HA 0.286 5.026 4.740 0.000 0.000 0.234 134 N C -3.066 172.454 175.510 0.016 0.000 1.403 134 N CA -1.037 52.018 53.050 0.009 0.000 0.747 134 N CB 0.943 39.429 38.487 -0.002 0.000 1.326 134 N HN 0.444 nan 8.380 nan 0.000 0.532 135 P HA 0.214 nan 4.420 nan 0.000 0.268 135 P C 0.984 178.295 177.300 0.018 0.000 1.204 135 P CA 0.940 64.054 63.100 0.023 0.000 0.768 135 P CB 0.898 32.613 31.700 0.026 0.000 0.842 136 G N 1.167 109.979 108.800 0.020 0.000 3.206 136 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 136 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 136 G C 0.511 175.420 174.900 0.015 0.000 1.350 136 G CA 0.366 45.476 45.100 0.017 0.000 0.836 136 G HN 0.875 nan 8.290 nan 0.000 0.548 137 K N 1.593 122.000 120.400 0.012 0.000 2.382 137 K HA 0.684 5.004 4.320 0.000 0.000 0.286 137 K C 1.434 178.044 176.600 0.015 0.000 1.062 137 K CA 1.746 58.039 56.287 0.010 0.000 1.000 137 K CB -0.996 31.507 32.500 0.005 0.000 0.954 137 K HN 2.002 nan 8.250 nan 0.000 0.470 138 E N 2.473 122.682 120.200 0.015 0.000 2.237 138 E HA -0.277 4.073 4.350 0.000 0.000 0.249 138 E C 0.742 177.357 176.600 0.025 0.000 1.035 138 E CA 2.237 58.649 56.400 0.019 0.000 0.992 138 E CB -0.647 29.063 29.700 0.016 0.000 0.899 138 E HN 0.843 nan 8.360 nan 0.000 0.525 139 N N 0.682 119.397 118.700 0.025 0.000 2.886 139 N HA 0.418 5.158 4.740 0.000 0.000 0.285 139 N C 0.018 175.545 175.510 0.029 0.000 1.706 139 N CA 0.201 53.271 53.050 0.035 0.000 0.904 139 N CB 1.085 39.597 38.487 0.041 0.000 1.224 139 N HN 0.603 nan 8.380 nan 0.000 0.488 140 G N 1.853 110.665 108.800 0.020 0.000 2.699 140 G HA2 0.104 4.064 3.960 0.000 0.000 0.246 140 G HA3 0.104 4.064 3.960 0.000 0.000 0.246 140 G C -2.224 172.677 174.900 0.002 0.000 1.219 140 G CA -0.451 44.654 45.100 0.007 0.000 0.866 140 G HN 0.147 nan 8.290 nan 0.000 0.572 141 P HA 0.202 nan 4.420 nan 0.000 0.274 141 P C 0.220 177.487 177.300 -0.055 0.000 1.246 141 P CA -0.271 62.813 63.100 -0.026 0.000 0.795 141 P CB 1.089 32.765 31.700 -0.040 0.000 1.006 142 V N -2.804 117.056 119.914 -0.089 0.000 2.461 142 V HA 0.671 4.791 4.120 0.000 0.000 0.275 142 V C -0.141 175.873 176.094 -0.132 0.000 1.047 142 V CA -0.493 61.700 62.300 -0.178 0.000 0.955 142 V CB -0.460 31.110 31.823 -0.421 0.000 0.988 142 V HN 0.715 nan 8.190 nan 0.000 0.471 143 K N 5.503 125.829 120.400 -0.124 0.000 2.413 143 K HA 0.768 5.088 4.320 0.000 0.000 0.257 143 K C -0.892 175.627 176.600 -0.135 0.000 0.946 143 K CA -0.628 55.591 56.287 -0.113 0.000 0.823 143 K CB 1.547 34.001 32.500 -0.077 0.000 1.109 143 K HN 0.875 nan 8.250 nan 0.000 0.427 144 I N 2.984 123.445 120.570 -0.183 0.000 2.312 144 I HA 0.081 4.251 4.170 0.000 0.000 0.291 144 I C 1.656 177.680 176.117 -0.155 0.000 1.031 144 I CA -0.199 60.951 61.300 -0.250 0.000 1.293 144 I CB 1.761 39.474 38.000 -0.477 0.000 1.403 144 I HN 0.860 nan 8.210 nan 0.000 0.484 145 S N 2.329 117.981 115.700 -0.079 0.000 2.425 145 S HA 0.056 4.526 4.470 0.000 0.000 0.225 145 S C 1.027 175.622 174.600 -0.008 0.000 1.024 145 S CA -0.145 58.037 58.200 -0.030 0.000 0.951 145 S CB -0.014 63.188 63.200 0.003 0.000 0.796 145 S HN 0.522 nan 8.310 nan 0.000 0.498 146 S N 2.507 118.220 115.700 0.023 0.000 2.560 146 S HA 0.483 4.953 4.470 0.000 0.000 0.284 146 S C 0.348 174.966 174.600 0.029 0.000 1.327 146 S CA -0.099 58.143 58.200 0.070 0.000 1.055 146 S CB 0.494 63.815 63.200 0.201 0.000 0.868 146 S HN 0.826 nan 8.310 nan 0.000 0.506 147 K N 1.964 122.379 120.400 0.026 0.000 2.412 147 K HA 0.409 4.729 4.320 0.000 0.000 0.281 147 K C -0.522 176.081 176.600 0.005 0.000 1.027 147 K CA -0.282 56.010 56.287 0.009 0.000 0.989 147 K CB 0.124 32.630 32.500 0.011 0.000 0.935 147 K HN 0.503 nan 8.250 nan 0.000 0.475 148 V N 3.631 123.546 119.914 0.003 0.000 2.407 148 V HA 0.172 4.292 4.120 0.000 0.000 0.291 148 V C -0.210 175.880 176.094 -0.006 0.000 1.018 148 V CA -1.080 61.224 62.300 0.007 0.000 0.842 148 V CB 1.534 33.386 31.823 0.048 0.000 0.996 148 V HN 0.919 nan 8.190 nan 0.000 0.426 149 N N 3.606 122.294 118.700 -0.020 0.000 2.683 149 N HA 0.095 4.835 4.740 0.000 0.000 0.256 149 N C -0.433 175.073 175.510 -0.007 0.000 1.270 149 N CA 0.301 53.343 53.050 -0.013 0.000 0.954 149 N CB -0.068 38.409 38.487 -0.017 0.000 1.289 149 N HN 0.809 nan 8.380 nan 0.000 0.508 150 D N -1.662 118.738 120.400 -0.001 0.000 2.990 150 D HA 0.367 5.007 4.640 0.000 0.000 0.227 150 D C 0.824 177.129 176.300 0.009 0.000 1.249 150 D CA -0.480 53.522 54.000 0.004 0.000 0.891 150 D CB 1.060 41.863 40.800 0.005 0.000 1.647 150 D HN -0.025 nan 8.370 nan 0.000 0.530 151 K N 1.767 122.173 120.400 0.010 0.000 2.001 151 K HA -0.134 4.186 4.320 0.000 0.000 0.208 151 K C 1.713 178.325 176.600 0.021 0.000 1.048 151 K CA 1.400 57.693 56.287 0.011 0.000 0.932 151 K CB -0.809 31.696 32.500 0.009 0.000 0.715 151 K HN 0.551 nan 8.250 nan 0.000 0.437 152 Q N -0.116 119.701 119.800 0.027 0.000 2.030 152 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 152 Q C 2.525 178.560 176.000 0.059 0.000 0.986 152 Q CA 2.098 57.927 55.803 0.044 0.000 0.843 152 Q CB -0.953 27.813 28.738 0.046 0.000 0.904 152 Q HN 0.563 nan 8.270 nan 0.000 0.420 153 V N -0.089 119.846 119.914 0.034 0.000 2.427 153 V HA -0.206 3.914 4.120 0.000 0.000 0.248 153 V C 2.405 178.537 176.094 0.063 0.000 1.051 153 V CA 2.509 64.828 62.300 0.032 0.000 1.048 153 V CB -0.651 31.174 31.823 0.004 0.000 0.666 153 V HN 0.185 nan 8.190 nan 0.000 0.456 154 S N -0.053 115.668 115.700 0.036 0.000 2.368 154 S HA -0.104 4.366 4.470 0.000 0.000 0.225 154 S C 2.381 176.990 174.600 0.014 0.000 1.030 154 S CA 1.748 59.956 58.200 0.013 0.000 0.999 154 S CB -0.321 62.879 63.200 -0.001 0.000 0.844 154 S HN 0.966 nan 8.310 nan 0.000 0.459 155 E N 0.667 120.885 120.200 0.030 0.000 2.110 155 E HA -0.145 4.205 4.350 0.000 0.000 0.193 155 E C 1.640 178.248 176.600 0.014 0.000 0.988 155 E CA 1.376 57.784 56.400 0.014 0.000 0.804 155 E CB -1.059 28.654 29.700 0.022 0.000 0.745 155 E HN 0.678 nan 8.360 nan 0.000 0.458 156 F N 0.284 120.183 119.950 -0.085 0.000 2.186 156 F HA 0.098 4.625 4.527 0.000 0.000 0.299 156 F C 1.907 177.595 175.800 -0.187 0.000 1.090 156 F CA 1.094 59.018 58.000 -0.126 0.000 1.307 156 F CB 0.206 39.129 39.000 -0.128 0.000 1.019 156 F HN 0.114 nan 8.300 nan 0.000 0.489 157 L N 0.893 122.175 121.223 0.098 0.000 2.645 157 L HA 0.108 4.448 4.340 0.000 0.000 0.234 157 L C 1.007 177.802 176.870 -0.124 0.000 1.165 157 L CA -0.145 54.670 54.840 -0.042 0.000 0.944 157 L CB -1.577 40.426 42.059 -0.094 0.000 1.149 157 L HN -0.006 nan 8.230 nan 0.000 0.446 158 K N 0.266 120.590 120.400 -0.127 0.000 2.436 158 K HA -0.038 4.282 4.320 0.000 0.000 0.275 158 K C 0.847 177.367 176.600 -0.132 0.000 0.999 158 K CA 0.106 56.321 56.287 -0.119 0.000 0.980 158 K CB 0.018 32.452 32.500 -0.110 0.000 0.919 158 K HN 0.036 nan 8.250 nan 0.000 0.484 159 D N 1.867 122.202 120.400 -0.109 0.000 2.170 159 D HA -0.232 4.409 4.640 0.000 0.000 0.193 159 D C 2.380 178.615 176.300 -0.109 0.000 1.004 159 D CA 2.356 56.296 54.000 -0.100 0.000 0.860 159 D CB -0.357 40.394 40.800 -0.081 0.000 0.931 159 D HN 0.894 nan 8.370 nan 0.000 0.448 160 E N 1.783 121.917 120.200 -0.111 0.000 2.035 160 E HA -0.270 4.080 4.350 0.000 0.000 0.204 160 E C 1.750 178.258 176.600 -0.154 0.000 1.025 160 E CA 1.796 58.125 56.400 -0.118 0.000 0.835 160 E CB -1.131 28.504 29.700 -0.109 0.000 0.764 160 E HN 0.409 nan 8.360 nan 0.000 0.457 161 N N -0.246 118.336 118.700 -0.198 0.000 2.309 161 N HA -0.075 4.665 4.740 0.000 0.000 0.182 161 N C 1.708 177.098 175.510 -0.200 0.000 1.018 161 N CA 1.573 54.465 53.050 -0.264 0.000 0.876 161 N CB -0.056 38.160 38.487 -0.451 0.000 0.972 161 N HN 0.309 nan 8.380 nan 0.000 0.434 162 M N 0.917 120.439 119.600 -0.131 0.000 2.514 162 M HA 0.041 4.521 4.480 0.000 0.000 0.258 162 M C 2.251 178.531 176.300 -0.034 0.000 1.119 162 M CA 0.422 55.726 55.300 0.007 0.000 1.111 162 M CB -0.994 31.581 32.600 -0.042 0.000 1.390 162 M HN 0.271 nan 8.290 nan 0.000 0.475 163 E N 2.007 122.138 120.200 -0.116 0.000 2.153 163 E HA -0.213 4.137 4.350 0.000 0.000 0.194 163 E C 1.771 178.274 176.600 -0.161 0.000 0.988 163 E CA 1.780 58.111 56.400 -0.114 0.000 0.811 163 E CB -1.004 28.632 29.700 -0.106 0.000 0.746 163 E HN 0.780 nan 8.360 nan 0.000 0.466 164 K N -1.110 119.102 120.400 -0.314 0.000 2.360 164 K HA 0.064 4.384 4.320 0.000 0.000 0.201 164 K C 0.051 176.377 176.600 -0.456 0.000 1.046 164 K CA 0.588 56.608 56.287 -0.445 0.000 0.945 164 K CB -0.309 31.824 32.500 -0.612 0.000 0.750 164 K HN 0.389 nan 8.250 nan 0.000 0.464 165 F N 1.846 121.824 119.950 0.047 0.000 2.432 165 F HA 0.289 4.816 4.527 0.000 0.000 0.329 165 F C 0.327 176.142 175.800 0.026 0.000 1.076 165 F CA -1.309 56.752 58.000 0.101 0.000 1.018 165 F CB 1.121 40.256 39.000 0.225 0.000 1.201 165 F HN 0.086 nan 8.300 nan 0.000 0.489 166 N N -1.396 117.471 118.700 0.279 0.000 2.653 166 N HA 0.506 5.246 4.740 0.000 0.000 0.294 166 N C -0.516 175.095 175.510 0.168 0.000 1.305 166 N CA -0.820 52.317 53.050 0.145 0.000 0.827 166 N CB 1.535 40.089 38.487 0.112 0.000 1.415 166 N HN 0.393 nan 8.380 nan 0.000 0.546 167 V N -5.466 114.512 119.914 0.105 0.000 3.376 167 V HA 0.481 4.601 4.120 0.000 0.000 0.313 167 V C 0.703 176.869 176.094 0.121 0.000 1.393 167 V CA -0.121 62.249 62.300 0.116 0.000 1.125 167 V CB -1.388 30.465 31.823 0.049 0.000 1.037 167 V HN 0.851 nan 8.190 nan 0.000 0.440 168 K N 1.133 121.602 120.400 0.116 0.000 2.473 168 K HA 0.207 4.527 4.320 0.000 0.000 0.277 168 K C -0.010 176.639 176.600 0.081 0.000 1.052 168 K CA 0.494 56.833 56.287 0.086 0.000 1.114 168 K CB -0.619 31.928 32.500 0.078 0.000 0.869 168 K HN 0.750 nan 8.250 nan 0.000 0.481 169 L N 3.062 124.325 121.223 0.066 0.000 2.667 169 L HA 0.293 4.633 4.340 0.000 0.000 0.278 169 L C 1.590 178.489 176.870 0.048 0.000 1.217 169 L CA 2.334 57.211 54.840 0.061 0.000 0.935 169 L CB -0.270 41.824 42.059 0.057 0.000 1.193 169 L HN 1.288 nan 8.230 nan 0.000 0.493 170 G N 1.933 110.755 108.800 0.037 0.000 2.279 170 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 170 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 170 G C 0.604 175.490 174.900 -0.023 0.000 1.015 170 G CA 0.097 45.202 45.100 0.008 0.000 0.621 170 G HN 0.833 nan 8.290 nan 0.000 0.506 171 T N 1.733 116.285 114.554 -0.002 0.000 2.908 171 T HA 0.460 4.810 4.350 0.000 0.000 0.325 171 T C 0.562 175.134 174.700 -0.213 0.000 1.092 171 T CA 1.306 63.378 62.100 -0.046 0.000 1.125 171 T CB 1.024 69.926 68.868 0.058 0.000 1.016 171 T HN 1.740 nan 8.240 nan 0.000 0.550 172 S N 0.929 116.412 115.700 -0.363 0.000 2.550 172 S HA 0.792 5.262 4.470 0.000 0.000 0.270 172 S C -1.529 172.613 174.600 -0.763 0.000 1.145 172 S CA -1.173 56.613 58.200 -0.690 0.000 0.852 172 S CB 2.238 65.136 63.200 -0.503 0.000 1.119 172 S HN 0.495 nan 8.310 nan 0.000 0.465 173 K N 0.181 119.916 120.400 -1.108 0.000 2.512 173 K HA 0.672 4.992 4.320 0.000 0.000 0.263 173 K C -1.927 173.979 176.600 -1.157 0.000 0.966 173 K CA -0.487 55.225 56.287 -0.957 0.000 0.851 173 K CB 1.717 33.595 32.500 -1.038 0.000 1.395 173 K HN 0.833 nan 8.250 nan 0.000 0.440 174 H N 0.330 118.937 119.070 -0.773 0.000 2.538 174 H HA 0.606 5.162 4.556 0.000 0.000 0.353 174 H C -1.204 173.791 175.328 -0.556 0.000 1.109 174 H CA -0.518 55.159 56.048 -0.619 0.000 1.192 174 H CB 0.956 30.544 29.762 -0.290 0.000 1.555 174 H HN 0.229 nan 8.280 nan 0.000 0.518 175 F N 1.708 121.709 119.950 0.085 0.000 2.565 175 F HA 0.278 4.805 4.527 0.000 0.000 0.313 175 F C -0.857 174.912 175.800 -0.051 0.000 1.091 175 F CA -1.124 56.879 58.000 0.005 0.000 0.915 175 F CB 1.138 40.015 39.000 -0.204 0.000 1.208 175 F HN 0.440 nan 8.300 nan 0.000 0.453 176 Y N 5.308 125.617 120.300 0.015 0.000 2.376 176 Y HA 0.797 5.347 4.550 0.000 0.000 0.340 176 Y C -0.871 174.910 175.900 -0.198 0.000 0.965 176 Y CA -1.185 56.849 58.100 -0.111 0.000 1.078 176 Y CB 1.448 39.862 38.460 -0.075 0.000 1.193 176 Y HN 0.667 nan 8.280 nan 0.000 0.452 177 M N 3.879 122.948 119.600 -0.885 0.000 2.773 177 M HA 0.516 4.996 4.480 0.000 0.000 0.270 177 M C -2.259 173.542 176.300 -0.831 0.000 1.238 177 M CA -0.756 54.102 55.300 -0.737 0.000 0.832 177 M CB 2.188 34.524 32.600 -0.441 0.000 1.672 177 M HN 0.510 nan 8.290 nan 0.000 0.480 178 F N 2.548 122.296 119.950 -0.337 0.000 2.404 178 F HA 0.429 4.956 4.527 0.000 0.000 0.339 178 F C 0.729 176.451 175.800 -0.130 0.000 1.105 178 F CA -0.024 57.850 58.000 -0.209 0.000 1.087 178 F CB 1.116 40.040 39.000 -0.126 0.000 1.143 178 F HN 0.761 nan 8.300 nan 0.000 0.491 179 N N 0.632 119.381 118.700 0.082 0.000 2.443 179 N HA 0.069 4.809 4.740 0.000 0.000 0.294 179 N C 0.473 176.016 175.510 0.056 0.000 1.289 179 N CA -0.327 52.747 53.050 0.040 0.000 0.966 179 N CB 0.084 38.575 38.487 0.007 0.000 1.122 179 N HN 0.421 nan 8.380 nan 0.000 0.569 180 D N -0.950 119.468 120.400 0.031 0.000 2.218 180 D HA -0.106 4.534 4.640 0.000 0.000 0.204 180 D C 0.690 177.002 176.300 0.021 0.000 0.976 180 D CA 0.881 54.894 54.000 0.022 0.000 0.853 180 D CB -0.306 40.502 40.800 0.013 0.000 0.939 180 D HN 0.469 nan 8.370 nan 0.000 0.481 181 N N 0.338 119.056 118.700 0.029 0.000 2.571 181 N HA -0.104 4.636 4.740 0.000 0.000 0.189 181 N C 1.015 176.548 175.510 0.037 0.000 1.154 181 N CA 1.163 54.230 53.050 0.029 0.000 0.907 181 N CB 0.246 38.753 38.487 0.032 0.000 0.977 181 N HN 0.268 nan 8.380 nan 0.000 0.449 182 K N -0.416 120.013 120.400 0.050 0.000 3.274 182 K HA -0.245 4.075 4.320 0.000 0.000 0.300 182 K C -0.164 176.559 176.600 0.206 0.000 1.230 182 K CA 1.550 57.855 56.287 0.031 0.000 0.884 182 K CB -2.883 29.572 32.500 -0.076 0.000 1.242 182 K HN 0.596 nan 8.250 nan 0.000 0.467 183 N N 0.749 119.593 118.700 0.239 0.000 2.456 183 N HA 0.458 5.198 4.740 0.000 0.000 0.288 183 N C 0.142 175.750 175.510 0.163 0.000 1.059 183 N CA 0.017 53.219 53.050 0.254 0.000 0.946 183 N CB 1.711 40.260 38.487 0.104 0.000 1.150 183 N HN 0.546 nan 8.380 nan 0.000 0.479 184 S N 0.688 116.367 115.700 -0.034 0.000 2.549 184 S HA 0.413 4.883 4.470 0.000 0.000 0.279 184 S C 0.131 174.573 174.600 -0.263 0.000 1.321 184 S CA -0.755 57.107 58.200 -0.563 0.000 1.054 184 S CB 0.269 63.105 63.200 -0.607 0.000 0.899 184 S HN 0.369 nan 8.310 nan 0.000 0.497 185 V N -0.830 118.891 119.914 -0.321 0.000 3.040 185 V HA 0.988 5.108 4.120 0.000 0.000 0.312 185 V C -0.218 175.797 176.094 -0.131 0.000 1.115 185 V CA -1.121 61.086 62.300 -0.156 0.000 0.998 185 V CB 1.269 33.026 31.823 -0.110 0.000 1.042 185 V HN 1.295 nan 8.190 nan 0.000 0.433 186 A N 2.033 124.827 122.820 -0.042 0.000 2.303 186 A HA 0.918 5.238 4.320 0.000 0.000 0.320 186 A C -0.717 176.881 177.584 0.024 0.000 1.192 186 A CA -0.601 51.440 52.037 0.008 0.000 0.821 186 A CB 1.286 20.306 19.000 0.032 0.000 1.188 186 A HN 1.361 nan 8.150 nan 0.000 0.492 187 V N 1.241 121.190 119.914 0.059 0.000 3.007 187 V HA 0.946 5.066 4.120 0.000 0.000 0.311 187 V C 0.551 176.711 176.094 0.109 0.000 1.120 187 V CA 0.230 62.606 62.300 0.127 0.000 0.980 187 V CB 2.131 34.074 31.823 0.200 0.000 1.033 187 V HN 1.549 nan 8.190 nan 0.000 0.429 188 G N 1.189 110.036 108.800 0.078 0.000 2.561 188 G HA2 0.677 4.637 3.960 0.000 0.000 0.310 188 G HA3 0.677 4.637 3.960 0.000 0.000 0.310 188 G C -1.974 172.975 174.900 0.082 0.000 1.292 188 G CA -0.117 44.862 45.100 -0.201 0.000 0.811 188 G HN 1.271 nan 8.290 nan 0.000 0.482 189 Y N -1.825 118.362 120.300 -0.188 0.000 2.615 189 Y HA 0.808 5.358 4.550 0.000 0.000 0.341 189 Y C -1.294 174.520 175.900 -0.143 0.000 1.089 189 Y CA -1.566 56.506 58.100 -0.047 0.000 1.049 189 Y CB 1.736 40.228 38.460 0.054 0.000 1.296 189 Y HN 0.506 nan 8.280 nan 0.000 0.470 190 V N 2.364 122.282 119.914 0.007 0.000 2.487 190 V HA 0.660 4.780 4.120 0.000 0.000 0.298 190 V C 0.435 176.653 176.094 0.207 0.000 1.028 190 V CA -0.498 61.761 62.300 -0.068 0.000 0.860 190 V CB 1.408 33.182 31.823 -0.081 0.000 0.991 190 V HN 1.131 nan 8.190 nan 0.000 0.427 191 G N 2.282 111.223 108.800 0.235 0.000 2.361 191 G HA2 0.258 4.218 3.960 0.000 0.000 0.260 191 G HA3 0.258 4.218 3.960 0.000 0.000 0.260 191 G C 0.538 175.511 174.900 0.122 0.000 1.261 191 G CA -0.146 45.107 45.100 0.255 0.000 0.897 191 G HN 0.898 nan 8.290 nan 0.000 0.499 192 C N 2.297 121.655 119.300 0.097 0.000 2.884 192 C HA 0.628 5.088 4.460 0.000 0.000 0.287 192 C C 1.692 176.721 174.990 0.066 0.000 1.310 192 C CA 0.184 59.243 59.018 0.069 0.000 1.725 192 C CB -1.600 26.171 27.740 0.052 0.000 2.060 192 C HN 1.377 nan 8.230 nan 0.000 0.618 193 G N 1.159 109.999 108.800 0.068 0.000 2.527 193 G HA2 -0.170 3.790 3.960 0.000 0.000 0.227 193 G HA3 -0.170 3.790 3.960 0.000 0.000 0.227 193 G C 0.362 175.291 174.900 0.048 0.000 1.291 193 G CA 0.119 45.254 45.100 0.058 0.000 0.904 193 G HN 0.292 nan 8.290 nan 0.000 0.577 194 S N -0.763 114.964 115.700 0.044 0.000 2.780 194 S HA 0.477 4.947 4.470 0.000 0.000 0.248 194 S C 0.368 174.989 174.600 0.036 0.000 1.036 194 S CA 0.559 58.781 58.200 0.036 0.000 1.061 194 S CB 0.783 64.003 63.200 0.032 0.000 1.037 194 S HN 0.856 nan 8.310 nan 0.000 0.584 195 V N 1.558 121.497 119.914 0.041 0.000 2.612 195 V HA 0.568 4.688 4.120 0.000 0.000 0.301 195 V C 1.176 177.297 176.094 0.045 0.000 1.046 195 V CA -0.315 62.010 62.300 0.042 0.000 0.946 195 V CB 1.439 33.289 31.823 0.046 0.000 1.003 195 V HN 0.303 nan 8.190 nan 0.000 0.459 196 A N 1.913 124.759 122.820 0.043 0.000 2.021 196 A HA 0.228 4.548 4.320 0.000 0.000 0.216 196 A C 1.177 178.794 177.584 0.056 0.000 1.163 196 A CA 1.073 53.138 52.037 0.047 0.000 0.676 196 A CB -0.498 18.526 19.000 0.040 0.000 0.818 196 A HN 0.998 nan 8.150 nan 0.000 0.453 197 D N -0.260 120.173 120.400 0.055 0.000 2.473 197 D HA 0.589 5.229 4.640 0.000 0.000 0.226 197 D C -0.187 176.153 176.300 0.067 0.000 1.089 197 D CA 0.190 54.227 54.000 0.062 0.000 0.883 197 D CB 0.006 40.839 40.800 0.054 0.000 1.029 197 D HN 0.913 nan 8.370 nan 0.000 0.517 198 L N 1.578 122.849 121.223 0.080 0.000 2.490 198 L HA 0.611 4.951 4.340 0.000 0.000 0.274 198 L C 1.380 178.300 176.870 0.083 0.000 1.201 198 L CA -0.068 54.824 54.840 0.087 0.000 0.869 198 L CB -0.207 41.916 42.059 0.107 0.000 1.123 198 L HN 0.872 nan 8.230 nan 0.000 0.484 199 S N 0.871 116.616 115.700 0.074 0.000 2.655 199 S HA 0.249 4.719 4.470 0.000 0.000 0.265 199 S C 1.010 175.643 174.600 0.055 0.000 1.240 199 S CA 0.404 58.637 58.200 0.054 0.000 0.986 199 S CB 0.841 64.073 63.200 0.055 0.000 0.985 199 S HN 0.984 nan 8.310 nan 0.000 0.562 200 E N 0.951 121.139 120.200 -0.020 0.000 2.023 200 E HA -0.219 4.131 4.350 0.000 0.000 0.196 200 E C 2.100 178.756 176.600 0.093 0.000 1.003 200 E CA 1.454 57.782 56.400 -0.119 0.000 0.809 200 E CB -0.728 28.779 29.700 -0.322 0.000 0.755 200 E HN 0.810 nan 8.360 nan 0.000 0.449 201 A N 0.953 123.829 122.820 0.094 0.000 2.019 201 A HA -0.187 4.133 4.320 0.000 0.000 0.219 201 A C 1.752 179.421 177.584 0.143 0.000 1.164 201 A CA 1.838 53.961 52.037 0.143 0.000 0.644 201 A CB -0.419 18.654 19.000 0.123 0.000 0.805 201 A HN 0.316 nan 8.150 nan 0.000 0.449 202 D N -1.253 119.222 120.400 0.125 0.000 2.183 202 D HA -0.078 4.562 4.640 0.000 0.000 0.203 202 D C 1.773 178.160 176.300 0.145 0.000 0.969 202 D CA 1.285 55.355 54.000 0.117 0.000 0.842 202 D CB -0.249 40.609 40.800 0.097 0.000 0.957 202 D HN 0.395 nan 8.370 nan 0.000 0.484 203 M N 0.831 120.554 119.600 0.205 0.000 2.132 203 M HA -0.090 4.390 4.480 0.000 0.000 0.263 203 M C 1.820 178.259 176.300 0.231 0.000 1.065 203 M CA 1.528 56.990 55.300 0.271 0.000 1.122 203 M CB -0.131 32.717 32.600 0.414 0.000 1.365 203 M HN -0.221 nan 8.290 nan 0.000 0.411 204 K N -0.488 120.069 120.400 0.262 0.000 2.032 204 K HA -0.187 4.133 4.320 0.000 0.000 0.209 204 K C 2.057 178.702 176.600 0.075 0.000 1.048 204 K CA 1.832 58.205 56.287 0.143 0.000 0.927 204 K CB -0.102 32.517 32.500 0.198 0.000 0.712 204 K HN 0.358 nan 8.250 nan 0.000 0.441 205 R N -0.129 120.425 120.500 0.089 0.000 2.096 205 R HA -0.099 4.241 4.340 0.000 0.000 0.235 205 R C 2.245 178.567 176.300 0.036 0.000 1.127 205 R CA 1.354 57.487 56.100 0.056 0.000 0.968 205 R CB -0.283 30.055 30.300 0.063 0.000 0.861 205 R HN 0.074 nan 8.270 nan 0.000 0.440 206 V N 0.409 120.358 119.914 0.058 0.000 2.307 206 V HA -0.204 3.916 4.120 0.000 0.000 0.245 206 V C 2.323 178.420 176.094 0.005 0.000 1.045 206 V CA 1.539 63.866 62.300 0.044 0.000 1.024 206 V CB -0.288 31.586 31.823 0.084 0.000 0.651 206 V HN 0.117 nan 8.190 nan 0.000 0.449 207 V N -0.197 119.706 119.914 -0.019 0.000 2.332 207 V HA -0.229 3.891 4.120 0.000 0.000 0.248 207 V C 2.401 178.403 176.094 -0.153 0.000 1.055 207 V CA 1.535 63.737 62.300 -0.164 0.000 1.038 207 V CB -0.531 31.104 31.823 -0.313 0.000 0.651 207 V HN 0.385 nan 8.190 nan 0.000 0.450 208 L N -0.308 120.863 121.223 -0.087 0.000 2.083 208 L HA -0.119 4.221 4.340 0.000 0.000 0.209 208 L C 2.568 179.390 176.870 -0.080 0.000 1.083 208 L CA 1.885 56.684 54.840 -0.069 0.000 0.752 208 L CB -1.528 40.520 42.059 -0.019 0.000 0.899 208 L HN 0.365 nan 8.230 nan 0.000 0.433 209 S N -0.081 115.576 115.700 -0.072 0.000 2.368 209 S HA -0.124 4.346 4.470 0.000 0.000 0.225 209 S C 2.078 176.602 174.600 -0.127 0.000 1.030 209 S CA 0.881 59.028 58.200 -0.089 0.000 0.999 209 S CB -0.143 63.006 63.200 -0.084 0.000 0.844 209 S HN 0.309 nan 8.310 nan 0.000 0.459 210 L N 1.042 122.180 121.223 -0.142 0.000 2.012 210 L HA -0.118 4.222 4.340 0.000 0.000 0.210 210 L C 2.308 179.029 176.870 -0.248 0.000 1.073 210 L CA 1.094 55.824 54.840 -0.183 0.000 0.748 210 L CB -0.593 41.358 42.059 -0.180 0.000 0.891 210 L HN 0.216 nan 8.230 nan 0.000 0.431 211 V N -0.758 118.988 119.914 -0.280 0.000 2.407 211 V HA -0.293 3.827 4.120 0.000 0.000 0.248 211 V C 2.516 178.394 176.094 -0.360 0.000 1.055 211 V CA 2.196 64.256 62.300 -0.400 0.000 1.049 211 V CB -0.710 30.906 31.823 -0.345 0.000 0.662 211 V HN 0.496 nan 8.190 nan 0.000 0.455 212 T N 0.099 114.547 114.554 -0.176 0.000 2.684 212 T HA -0.259 4.091 4.350 0.000 0.000 0.267 212 T C 1.873 176.539 174.700 -0.056 0.000 1.036 212 T CA 2.074 64.133 62.100 -0.067 0.000 1.148 212 T CB -0.324 68.520 68.868 -0.039 0.000 0.863 212 T HN 0.363 nan 8.240 nan 0.000 0.436 213 M N 0.353 119.907 119.600 -0.077 0.000 2.202 213 M HA -0.013 4.467 4.480 0.000 0.000 0.262 213 M C 2.013 178.267 176.300 -0.076 0.000 1.063 213 M CA 1.405 56.689 55.300 -0.027 0.000 1.097 213 M CB -0.478 32.115 32.600 -0.011 0.000 1.382 213 M HN 0.194 nan 8.290 nan 0.000 0.413 214 L N -1.607 119.503 121.223 -0.188 0.000 2.270 214 L HA -0.128 4.212 4.340 0.000 0.000 0.210 214 L C 2.275 179.130 176.870 -0.025 0.000 1.104 214 L CA 0.510 55.226 54.840 -0.207 0.000 0.804 214 L CB -0.638 41.082 42.059 -0.564 0.000 0.937 214 L HN 0.320 nan 8.230 nan 0.000 0.450 215 H N -0.316 118.742 119.070 -0.020 0.000 2.482 215 H HA -0.026 4.530 4.556 0.000 0.000 0.286 215 H C 2.007 177.309 175.328 -0.043 0.000 1.017 215 H CA 1.208 57.247 56.048 -0.015 0.000 1.322 215 H CB -0.190 29.563 29.762 -0.016 0.000 1.426 215 H HN 0.462 nan 8.280 nan 0.000 0.546 216 D N 0.150 120.589 120.400 0.066 0.000 2.323 216 D HA -0.040 4.600 4.640 0.000 0.000 0.209 216 D C 0.680 176.961 176.300 -0.032 0.000 0.973 216 D CA 0.323 54.324 54.000 0.002 0.000 0.874 216 D CB 0.198 40.981 40.800 -0.028 0.000 0.930 216 D HN 0.150 nan 8.370 nan 0.000 0.521 217 N N -0.973 117.711 118.700 -0.026 0.000 2.260 217 N HA 0.434 5.174 4.740 0.000 0.000 0.293 217 N C -0.952 174.548 175.510 -0.018 0.000 1.058 217 N CA -0.168 52.857 53.050 -0.042 0.000 0.824 217 N CB 1.947 40.391 38.487 -0.071 0.000 1.551 217 N HN 0.298 nan 8.380 nan 0.000 0.475 218 K N 2.785 123.173 120.400 -0.019 0.000 2.351 218 K HA 0.408 4.728 4.320 0.000 0.000 0.287 218 K C -0.410 176.196 176.600 0.010 0.000 1.068 218 K CA 0.225 56.510 56.287 -0.005 0.000 0.998 218 K CB -0.865 31.629 32.500 -0.009 0.000 0.968 218 K HN 0.534 nan 8.250 nan 0.000 0.464 219 L N 1.909 123.150 121.223 0.031 0.000 2.408 219 L HA 0.359 4.699 4.340 0.000 0.000 0.268 219 L C 1.500 178.415 176.870 0.076 0.000 0.986 219 L CA -0.789 54.078 54.840 0.045 0.000 0.820 219 L CB 2.540 44.622 42.059 0.037 0.000 1.303 219 L HN 0.716 nan 8.230 nan 0.000 0.411 220 S N 0.669 116.421 115.700 0.086 0.000 2.458 220 S HA 0.069 4.539 4.470 0.000 0.000 0.223 220 S C 0.434 175.142 174.600 0.180 0.000 1.019 220 S CA 0.263 58.541 58.200 0.129 0.000 0.937 220 S CB 0.194 63.474 63.200 0.133 0.000 0.788 220 S HN 0.633 nan 8.310 nan 0.000 0.511 221 K N -0.079 120.408 120.400 0.143 0.000 2.525 221 K HA 0.545 4.865 4.320 0.000 0.000 0.254 221 K C -2.278 174.382 176.600 0.100 0.000 0.934 221 K CA -0.961 55.424 56.287 0.164 0.000 0.802 221 K CB 1.817 34.410 32.500 0.154 0.000 1.295 221 K HN 0.179 nan 8.250 nan 0.000 0.433 222 L N 2.424 123.704 121.223 0.094 0.000 2.341 222 L HA 0.569 4.909 4.340 0.000 0.000 0.278 222 L C -1.308 175.608 176.870 0.077 0.000 1.005 222 L CA 0.231 55.099 54.840 0.048 0.000 0.818 222 L CB 2.140 44.195 42.059 -0.007 0.000 1.259 222 L HN 0.658 nan 8.230 nan 0.000 0.418 223 T N 4.394 118.983 114.554 0.058 0.000 2.792 223 T HA 0.644 4.994 4.350 0.000 0.000 0.280 223 T C -0.900 173.815 174.700 0.025 0.000 0.990 223 T CA -0.396 61.760 62.100 0.094 0.000 0.960 223 T CB 1.478 70.425 68.868 0.133 0.000 0.939 223 T HN 0.354 nan 8.240 nan 0.000 0.439 224 V N 3.964 123.923 119.914 0.074 0.000 2.409 224 V HA 0.436 4.556 4.120 0.000 0.000 0.291 224 V C -0.269 175.849 176.094 0.040 0.000 1.020 224 V CA -0.801 61.491 62.300 -0.013 0.000 0.848 224 V CB 1.824 33.654 31.823 0.010 0.000 0.990 224 V HN 0.723 nan 8.190 nan 0.000 0.430 225 V N 5.444 125.271 119.914 -0.145 0.000 2.311 225 V HA 0.395 4.515 4.120 0.000 0.000 0.275 225 V C -0.321 175.773 176.094 -0.001 0.000 1.022 225 V CA -0.439 61.831 62.300 -0.050 0.000 0.830 225 V CB 0.894 32.472 31.823 -0.409 0.000 1.012 225 V HN 0.670 nan 8.190 nan 0.000 0.452 226 F N 3.454 123.392 119.950 -0.020 0.000 2.468 226 F HA 0.227 4.754 4.527 0.000 0.000 0.356 226 F C 1.423 177.235 175.800 0.020 0.000 1.167 226 F CA 0.082 58.053 58.000 -0.048 0.000 1.135 226 F CB 0.316 39.240 39.000 -0.127 0.000 1.197 226 F HN 0.554 nan 8.300 nan 0.000 0.569 227 E N 4.631 124.919 120.200 0.148 0.000 2.423 227 E HA 0.168 4.518 4.350 0.000 0.000 0.198 227 E C -0.015 176.648 176.600 0.105 0.000 1.038 227 E CA 0.003 56.486 56.400 0.138 0.000 1.011 227 E CB 0.154 29.935 29.700 0.136 0.000 1.118 227 E HN 0.599 nan 8.360 nan 0.000 0.451 228 I N -2.397 118.252 120.570 0.131 0.000 3.145 228 I HA 0.430 4.600 4.170 0.000 0.000 0.313 228 I C -1.082 175.128 176.117 0.154 0.000 1.122 228 I CA -1.581 59.791 61.300 0.120 0.000 0.987 228 I CB 1.850 39.910 38.000 0.100 0.000 1.236 228 I HN -0.268 nan 8.210 nan 0.000 0.453 229 N N 2.718 121.490 118.700 0.120 0.000 2.421 229 N HA 0.641 5.381 4.740 0.000 0.000 0.285 229 N C -0.705 174.878 175.510 0.121 0.000 1.027 229 N CA -0.717 52.396 53.050 0.106 0.000 0.918 229 N CB 1.959 40.495 38.487 0.082 0.000 1.152 229 N HN 0.715 nan 8.380 nan 0.000 0.485 230 V N -2.245 117.732 119.914 0.105 0.000 2.841 230 V HA 0.649 4.769 4.120 0.000 0.000 0.310 230 V C -0.595 175.602 176.094 0.173 0.000 1.090 230 V CA -1.266 61.114 62.300 0.134 0.000 0.930 230 V CB 1.429 33.345 31.823 0.154 0.000 1.014 230 V HN 0.751 nan 8.190 nan 0.000 0.425 231 D N 2.506 123.013 120.400 0.180 0.000 2.414 231 D HA 0.310 4.950 4.640 0.000 0.000 0.251 231 D C 0.873 177.362 176.300 0.314 0.000 1.252 231 D CA -0.445 53.671 54.000 0.192 0.000 0.999 231 D CB 0.790 41.652 40.800 0.104 0.000 1.093 231 D HN 0.574 nan 8.370 nan 0.000 0.515 232 K N -0.468 120.048 120.400 0.194 0.000 2.074 232 K HA -0.252 4.069 4.320 0.000 0.000 0.209 232 K C 1.793 178.552 176.600 0.265 0.000 1.048 232 K CA 1.758 58.160 56.287 0.192 0.000 0.926 232 K CB -0.365 32.123 32.500 -0.020 0.000 0.713 232 K HN 0.373 nan 8.250 nan 0.000 0.444 233 N N 0.549 119.355 118.700 0.177 0.000 2.106 233 N HA -0.141 4.599 4.740 0.000 0.000 0.188 233 N C 1.594 177.237 175.510 0.221 0.000 1.029 233 N CA 0.625 53.774 53.050 0.165 0.000 0.848 233 N CB -0.024 38.523 38.487 0.100 0.000 1.007 233 N HN 0.011 nan 8.380 nan 0.000 0.423 234 L N -0.331 121.028 121.223 0.227 0.000 2.217 234 L HA 0.087 4.427 4.340 0.000 0.000 0.211 234 L C 1.708 178.794 176.870 0.360 0.000 1.107 234 L CA 1.249 56.253 54.840 0.273 0.000 0.783 234 L CB -0.876 41.314 42.059 0.219 0.000 0.919 234 L HN 0.215 nan 8.230 nan 0.000 0.442 235 F N 0.341 120.387 119.950 0.160 0.000 2.102 235 F HA -0.206 4.321 4.527 0.000 0.000 0.298 235 F C 2.744 178.643 175.800 0.164 0.000 1.105 235 F CA 1.943 59.984 58.000 0.068 0.000 1.239 235 F CB -0.333 38.610 39.000 -0.094 0.000 0.991 235 F HN 0.047 nan 8.300 nan 0.000 0.474 236 R N -0.649 119.970 120.500 0.199 0.000 2.091 236 R HA -0.248 4.092 4.340 0.000 0.000 0.238 236 R C 2.401 178.734 176.300 0.055 0.000 1.136 236 R CA 2.034 58.176 56.100 0.070 0.000 0.959 236 R CB -0.935 29.446 30.300 0.134 0.000 0.856 236 R HN 0.411 nan 8.270 nan 0.000 0.437 237 F N 0.625 120.597 119.950 0.037 0.000 2.126 237 F HA -0.233 4.294 4.527 0.000 0.000 0.299 237 F C 1.886 177.674 175.800 -0.020 0.000 1.096 237 F CA 1.611 59.631 58.000 0.033 0.000 1.255 237 F CB -0.612 38.431 39.000 0.072 0.000 0.997 237 F HN 0.078 nan 8.300 nan 0.000 0.479 238 F N 0.477 120.356 119.950 -0.118 0.000 2.102 238 F HA -0.199 4.328 4.527 0.000 0.000 0.298 238 F C 1.877 177.407 175.800 -0.451 0.000 1.105 238 F CA 1.886 59.747 58.000 -0.232 0.000 1.239 238 F CB -0.594 38.376 39.000 -0.049 0.000 0.991 238 F HN -0.039 nan 8.300 nan 0.000 0.474 239 L N 0.258 121.173 121.223 -0.513 0.000 1.994 239 L HA -0.203 4.137 4.340 0.000 0.000 0.208 239 L C 2.439 178.689 176.870 -1.034 0.000 1.071 239 L CA 1.856 56.140 54.840 -0.928 0.000 0.745 239 L CB -0.955 40.614 42.059 -0.816 0.000 0.892 239 L HN 0.158 nan 8.230 nan 0.000 0.431 240 E N -0.376 119.517 120.200 -0.512 0.000 2.097 240 E HA -0.218 4.132 4.350 0.000 0.000 0.196 240 E C 2.074 178.531 176.600 -0.239 0.000 1.000 240 E CA 2.003 58.290 56.400 -0.188 0.000 0.804 240 E CB -0.173 29.508 29.700 -0.032 0.000 0.740 240 E HN 0.453 nan 8.360 nan 0.000 0.454 241 T N 1.092 115.336 114.554 -0.517 0.000 2.896 241 T HA -0.077 4.273 4.350 0.000 0.000 0.263 241 T C 1.755 176.239 174.700 -0.359 0.000 1.050 241 T CA 0.496 62.317 62.100 -0.465 0.000 1.140 241 T CB -0.145 68.266 68.868 -0.762 0.000 0.877 241 T HN 0.014 nan 8.240 nan 0.000 0.457 242 L N 0.888 121.745 121.223 -0.611 0.000 1.994 242 L HA -0.003 4.337 4.340 0.000 0.000 0.208 242 L C 1.916 178.664 176.870 -0.203 0.000 1.071 242 L CA 1.825 56.331 54.840 -0.555 0.000 0.745 242 L CB -1.048 40.488 42.059 -0.871 0.000 0.892 242 L HN 0.108 nan 8.230 nan 0.000 0.431 243 F N -1.080 118.691 119.950 -0.298 0.000 2.095 243 F HA -0.244 4.283 4.527 0.000 0.000 0.298 243 F C 2.585 178.226 175.800 -0.265 0.000 1.104 243 F CA 1.485 59.219 58.000 -0.443 0.000 1.232 243 F CB -1.632 36.896 39.000 -0.787 0.000 0.987 243 F HN 0.197 nan 8.300 nan 0.000 0.475 244 Y N 1.136 121.511 120.300 0.125 0.000 2.145 244 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 244 Y C 2.351 178.342 175.900 0.152 0.000 1.145 244 Y CA 1.805 60.065 58.100 0.266 0.000 1.148 244 Y CB -0.262 38.326 38.460 0.213 0.000 0.981 244 Y HN -0.033 nan 8.280 nan 0.000 0.507 245 E N -1.121 119.157 120.200 0.130 0.000 2.152 245 E HA -0.197 4.153 4.350 0.000 0.000 0.192 245 E C 1.919 178.574 176.600 0.092 0.000 0.983 245 E CA 0.868 57.302 56.400 0.057 0.000 0.818 245 E CB -0.648 29.074 29.700 0.036 0.000 0.758 245 E HN 0.549 nan 8.360 nan 0.000 0.467 246 Y N 1.147 121.403 120.300 -0.074 0.000 2.220 246 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 246 Y C 1.027 177.001 175.900 0.123 0.000 1.129 246 Y CA 0.307 58.390 58.100 -0.027 0.000 1.161 246 Y CB -0.239 38.197 38.460 -0.040 0.000 0.997 246 Y HN -0.032 nan 8.280 nan 0.000 0.522 247 M N 1.869 121.476 119.600 0.011 0.000 2.327 247 M HA 0.073 4.553 4.480 0.000 0.000 0.353 247 M C -0.655 175.601 176.300 -0.072 0.000 1.539 247 M CA 0.727 55.922 55.300 -0.174 0.000 1.039 247 M CB -0.151 32.178 32.600 -0.452 0.000 1.967 247 M HN 0.073 nan 8.290 nan 0.000 0.459 248 T N 4.258 118.830 114.554 0.030 0.000 2.794 248 T HA 0.248 4.598 4.350 0.000 0.000 0.280 248 T C -0.738 174.008 174.700 0.076 0.000 0.987 248 T CA -0.665 61.461 62.100 0.042 0.000 0.993 248 T CB 0.770 69.638 68.868 0.002 0.000 0.939 248 T HN 0.534 nan 8.240 nan 0.000 0.449 249 D N 2.608 123.071 120.400 0.105 0.000 2.380 249 D HA 0.114 4.754 4.640 0.000 0.000 0.230 249 D C 0.505 176.830 176.300 0.042 0.000 1.154 249 D CA -0.331 53.742 54.000 0.121 0.000 0.859 249 D CB 0.708 41.567 40.800 0.099 0.000 1.045 249 D HN 0.481 nan 8.370 nan 0.000 0.495 250 E N 3.180 123.381 120.200 0.003 0.000 2.558 250 E HA 0.093 4.443 4.350 0.000 0.000 0.205 250 E C 1.311 177.842 176.600 -0.114 0.000 1.006 250 E CA -0.208 56.175 56.400 -0.029 0.000 0.961 250 E CB 0.591 30.278 29.700 -0.021 0.000 1.044 250 E HN 0.431 nan 8.360 nan 0.000 0.465 251 R N 0.004 120.361 120.500 -0.238 0.000 2.139 251 R HA -0.092 4.248 4.340 0.000 0.000 0.243 251 R C 1.037 176.911 176.300 -0.709 0.000 1.145 251 R CA 1.348 57.123 56.100 -0.543 0.000 0.976 251 R CB -0.126 29.655 30.300 -0.864 0.000 0.866 251 R HN 0.122 nan 8.270 nan 0.000 0.449 252 F N 0.390 120.271 119.950 -0.116 0.000 2.664 252 F HA 0.190 4.717 4.527 0.000 0.000 0.303 252 F C 0.553 176.320 175.800 -0.055 0.000 1.092 252 F CA -0.277 57.651 58.000 -0.119 0.000 1.305 252 F CB 0.328 39.230 39.000 -0.164 0.000 1.054 252 F HN -0.350 nan 8.300 nan 0.000 0.565 253 K N 1.193 121.621 120.400 0.048 0.000 2.154 253 K HA 0.306 4.626 4.320 0.000 0.000 0.264 253 K C 0.622 177.234 176.600 0.019 0.000 1.008 253 K CA -0.088 56.221 56.287 0.036 0.000 0.937 253 K CB 1.300 33.806 32.500 0.010 0.000 1.002 253 K HN 0.146 nan 8.250 nan 0.000 0.469 264 I N 0.061 120.837 120.570 0.345 0.000 2.892 264 I HA 0.225 4.395 4.170 0.000 0.000 0.287 264 I C 0.437 176.613 176.117 0.097 0.000 1.205 264 I CA -0.086 61.338 61.300 0.206 0.000 1.409 264 I CB 0.914 39.034 38.000 0.200 0.000 1.367 264 I HN 0.717 nan 8.210 nan 0.000 0.597 265 K N 2.015 122.413 120.400 -0.004 0.000 2.354 265 K HA 0.241 4.561 4.320 0.000 0.000 0.194 265 K C -0.317 175.951 176.600 -0.554 0.000 1.045 265 K CA 0.174 56.304 56.287 -0.262 0.000 1.026 265 K CB 0.189 32.513 32.500 -0.293 0.000 0.866 265 K HN 0.644 nan 8.250 nan 0.000 0.530 266 H N 0.047 119.156 119.070 0.066 0.000 2.759 266 H HA 0.267 4.823 4.556 0.000 0.000 0.354 266 H C -1.529 173.843 175.328 0.074 0.000 1.074 266 H CA -0.973 55.113 56.048 0.063 0.000 1.226 266 H CB 2.145 31.947 29.762 0.066 0.000 1.648 266 H HN -0.116 nan 8.280 nan 0.000 0.529 267 L N 2.095 123.422 121.223 0.173 0.000 2.343 267 L HA 0.590 4.930 4.340 0.000 0.000 0.278 267 L C -0.173 176.768 176.870 0.119 0.000 0.996 267 L CA -0.188 54.737 54.840 0.142 0.000 0.831 267 L CB 1.525 43.670 42.059 0.143 0.000 1.232 267 L HN 0.771 nan 8.230 nan 0.000 0.413 268 G N 4.224 113.101 108.800 0.129 0.000 2.379 268 G HA2 0.618 4.578 3.960 0.000 0.000 0.327 268 G HA3 0.618 4.578 3.960 0.000 0.000 0.327 268 G C -1.543 173.416 174.900 0.097 0.000 1.145 268 G CA -0.477 44.679 45.100 0.094 0.000 0.905 268 G HN 0.473 nan 8.290 nan 0.000 0.466 269 V N 2.492 122.392 119.914 -0.023 0.000 2.483 269 V HA 0.308 4.428 4.120 0.000 0.000 0.297 269 V C -1.273 174.826 176.094 0.007 0.000 1.027 269 V CA -0.851 61.512 62.300 0.105 0.000 0.855 269 V CB 1.162 33.097 31.823 0.187 0.000 0.995 269 V HN 0.682 nan 8.190 nan 0.000 0.424 270 Y N 5.291 125.694 120.300 0.171 0.000 2.335 270 Y HA 0.733 5.283 4.550 0.000 0.000 0.339 270 Y C 0.093 176.050 175.900 0.096 0.000 0.987 270 Y CA -0.272 57.916 58.100 0.148 0.000 1.140 270 Y CB 1.574 40.109 38.460 0.125 0.000 1.173 270 Y HN 0.564 nan 8.280 nan 0.000 0.486 271 I N 2.433 123.066 120.570 0.105 0.000 3.006 271 I HA 0.327 4.497 4.170 0.000 0.000 0.306 271 I C -1.150 174.959 176.117 -0.013 0.000 1.250 271 I CA -0.993 60.262 61.300 -0.074 0.000 0.996 271 I CB 1.807 39.478 38.000 -0.549 0.000 1.261 271 I HN 0.499 nan 8.210 nan 0.000 0.442 272 N N 4.213 122.912 118.700 -0.002 0.000 2.530 272 N HA 0.186 4.926 4.740 0.000 0.000 0.273 272 N C -0.385 175.185 175.510 0.100 0.000 1.173 272 N CA 0.586 53.670 53.050 0.057 0.000 0.967 272 N CB 0.236 38.760 38.487 0.062 0.000 1.109 272 N HN 0.611 nan 8.380 nan 0.000 0.453 273 N N 0.858 119.601 118.700 0.071 0.000 2.727 273 N HA -0.216 4.524 4.740 0.000 0.000 0.249 273 N C 0.692 176.240 175.510 0.064 0.000 1.048 273 N CA 0.806 53.882 53.050 0.043 0.000 0.714 273 N CB -1.361 37.125 38.487 -0.002 0.000 0.959 273 N HN 0.649 nan 8.380 nan 0.000 0.544 274 A N 0.149 123.005 122.820 0.060 0.000 1.927 274 A HA -0.244 4.076 4.320 0.000 0.000 0.220 274 A C 1.868 179.447 177.584 -0.008 0.000 1.185 274 A CA 2.056 54.111 52.037 0.031 0.000 0.639 274 A CB -0.196 18.793 19.000 -0.018 0.000 0.820 274 A HN 0.376 nan 8.150 nan 0.000 0.451 275 D N -0.567 119.812 120.400 -0.034 0.000 2.190 275 D HA -0.140 4.500 4.640 0.000 0.000 0.200 275 D C 2.234 178.461 176.300 -0.122 0.000 0.992 275 D CA 2.024 55.986 54.000 -0.063 0.000 0.854 275 D CB -0.539 40.231 40.800 -0.049 0.000 0.936 275 D HN 0.689 nan 8.370 nan 0.000 0.462 276 T N -2.602 111.824 114.554 -0.213 0.000 3.035 276 T HA -0.121 4.229 4.350 0.000 0.000 0.268 276 T C 1.710 176.106 174.700 -0.507 0.000 1.109 276 T CA 0.644 62.520 62.100 -0.374 0.000 1.119 276 T CB -0.380 68.197 68.868 -0.486 0.000 0.900 276 T HN 0.165 nan 8.240 nan 0.000 0.503 277 Y N 1.237 121.372 120.300 -0.275 0.000 2.509 277 Y HA 0.416 4.966 4.550 0.000 0.000 0.270 277 Y C 2.418 178.200 175.900 -0.198 0.000 1.103 277 Y CA -0.525 57.335 58.100 -0.401 0.000 1.278 277 Y CB 0.049 37.917 38.460 -0.988 0.000 1.087 277 Y HN 0.103 nan 8.280 nan 0.000 0.542 278 K N 0.671 121.062 120.400 -0.015 0.000 2.089 278 K HA -0.289 4.031 4.320 0.000 0.000 0.210 278 K C 2.292 178.921 176.600 0.048 0.000 1.048 278 K CA 1.977 58.275 56.287 0.019 0.000 0.926 278 K CB -0.391 32.098 32.500 -0.019 0.000 0.714 278 K HN 0.498 nan 8.250 nan 0.000 0.448 279 E N 1.932 122.140 120.200 0.013 0.000 2.160 279 E HA -0.225 4.125 4.350 0.000 0.000 0.195 279 E C 1.746 178.376 176.600 0.050 0.000 0.991 279 E CA 1.511 57.919 56.400 0.014 0.000 0.810 279 E CB -0.523 29.164 29.700 -0.021 0.000 0.742 279 E HN 0.338 nan 8.360 nan 0.000 0.466 280 E N 0.102 120.371 120.200 0.115 0.000 2.274 280 E HA -0.048 4.302 4.350 0.000 0.000 0.194 280 E C 2.309 179.009 176.600 0.166 0.000 0.996 280 E CA 0.951 57.453 56.400 0.169 0.000 0.840 280 E CB -0.243 29.679 29.700 0.371 0.000 0.772 280 E HN 0.490 nan 8.360 nan 0.000 0.491 281 V N 1.892 121.925 119.914 0.198 0.000 2.237 281 V HA -0.217 3.903 4.120 0.000 0.000 0.245 281 V C 2.133 178.323 176.094 0.159 0.000 1.046 281 V CA 1.784 64.195 62.300 0.185 0.000 1.007 281 V CB -0.328 31.602 31.823 0.179 0.000 0.638 281 V HN 0.160 nan 8.190 nan 0.000 0.445 282 E N -0.216 120.051 120.200 0.112 0.000 2.358 282 E HA -0.138 4.212 4.350 0.000 0.000 0.195 282 E C 2.081 178.731 176.600 0.084 0.000 1.010 282 E CA 0.574 57.037 56.400 0.105 0.000 0.856 282 E CB -0.165 29.580 29.700 0.075 0.000 0.795 282 E HN 0.577 nan 8.360 nan 0.000 0.504 283 K N 0.902 121.311 120.400 0.016 0.000 2.057 283 K HA -0.053 4.267 4.320 0.000 0.000 0.206 283 K C 2.037 178.567 176.600 -0.116 0.000 1.050 283 K CA 1.089 57.303 56.287 -0.121 0.000 0.935 283 K CB 0.011 32.373 32.500 -0.229 0.000 0.715 283 K HN 0.045 nan 8.250 nan 0.000 0.439 284 A N 1.360 124.191 122.820 0.017 0.000 1.902 284 A HA -0.173 4.147 4.320 0.000 0.000 0.217 284 A C 2.123 179.932 177.584 0.375 0.000 1.181 284 A CA 1.518 53.633 52.037 0.130 0.000 0.623 284 A CB -0.517 18.505 19.000 0.037 0.000 0.818 284 A HN 0.360 nan 8.150 nan 0.000 0.443 285 R N -0.529 120.207 120.500 0.395 0.000 2.081 285 R HA -0.092 4.248 4.340 0.000 0.000 0.235 285 R C 1.940 178.521 176.300 0.468 0.000 1.131 285 R CA 1.716 58.058 56.100 0.404 0.000 0.960 285 R CB -0.379 30.037 30.300 0.193 0.000 0.856 285 R HN 0.306 nan 8.270 nan 0.000 0.436 286 V N 0.073 120.227 119.914 0.400 0.000 2.307 286 V HA -0.249 3.871 4.120 0.000 0.000 0.245 286 V C 1.996 178.478 176.094 0.646 0.000 1.045 286 V CA 1.577 64.190 62.300 0.522 0.000 1.024 286 V CB -0.646 31.365 31.823 0.313 0.000 0.651 286 V HN 0.329 nan 8.190 nan 0.000 0.449 287 Y N -0.346 120.132 120.300 0.296 0.000 2.181 287 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 287 Y C 2.494 178.531 175.900 0.228 0.000 1.146 287 Y CA 1.251 59.483 58.100 0.221 0.000 1.164 287 Y CB -1.310 37.248 38.460 0.163 0.000 0.982 287 Y HN 0.460 nan 8.280 nan 0.000 0.515 288 Y N -0.387 120.145 120.300 0.387 0.000 2.081 288 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 288 Y C 2.338 178.426 175.900 0.313 0.000 1.163 288 Y CA 1.871 60.169 58.100 0.329 0.000 1.135 288 Y CB -1.243 37.451 38.460 0.391 0.000 0.970 288 Y HN 0.051 nan 8.280 nan 0.000 0.498 289 F N 1.008 120.792 119.950 -0.276 0.000 2.206 289 F HA 0.088 4.615 4.527 0.000 0.000 0.298 289 F C 2.410 178.070 175.800 -0.233 0.000 1.090 289 F CA 1.461 59.170 58.000 -0.484 0.000 1.323 289 F CB -0.870 37.983 39.000 -0.244 0.000 1.028 289 F HN 0.127 nan 8.300 nan 0.000 0.492 290 G N -0.629 108.155 108.800 -0.027 0.000 2.476 290 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 290 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 290 G C 1.671 176.489 174.900 -0.137 0.000 1.164 290 G CA 1.556 46.660 45.100 0.006 0.000 0.768 290 G HN 0.379 nan 8.290 nan 0.000 0.560 291 T N -0.495 113.988 114.554 -0.119 0.000 2.737 291 T HA -0.116 4.234 4.350 0.000 0.000 0.265 291 T C 2.011 176.668 174.700 -0.071 0.000 1.038 291 T CA 1.240 63.265 62.100 -0.125 0.000 1.144 291 T CB -0.305 68.467 68.868 -0.159 0.000 0.866 291 T HN 0.323 nan 8.240 nan 0.000 0.434 292 Y N 0.550 120.718 120.300 -0.220 0.000 2.242 292 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 292 Y C 2.204 177.873 175.900 -0.385 0.000 1.137 292 Y CA 0.739 58.726 58.100 -0.188 0.000 1.181 292 Y CB -0.453 37.758 38.460 -0.415 0.000 0.989 292 Y HN 0.297 nan 8.280 nan 0.000 0.527 293 Y N 0.153 119.938 120.300 -0.858 0.000 2.145 293 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 293 Y C 2.421 178.037 175.900 -0.475 0.000 1.145 293 Y CA 1.667 59.262 58.100 -0.841 0.000 1.148 293 Y CB -0.882 36.956 38.460 -1.037 0.000 0.981 293 Y HN 0.119 nan 8.280 nan 0.000 0.507 294 A N -0.573 122.049 122.820 -0.331 0.000 1.865 294 A HA -0.267 4.053 4.320 0.000 0.000 0.217 294 A C 2.526 179.936 177.584 -0.289 0.000 1.191 294 A CA 2.312 54.188 52.037 -0.268 0.000 0.623 294 A CB -1.622 17.312 19.000 -0.110 0.000 0.826 294 A HN 0.547 nan 8.150 nan 0.000 0.444 295 S N -0.746 114.801 115.700 -0.254 0.000 2.383 295 S HA -0.278 4.192 4.470 0.000 0.000 0.229 295 S C 2.128 176.537 174.600 -0.318 0.000 1.030 295 S CA 1.887 59.964 58.200 -0.206 0.000 1.002 295 S CB -0.462 62.689 63.200 -0.081 0.000 0.829 295 S HN 0.670 nan 8.310 nan 0.000 0.467 296 Q N 0.178 119.650 119.800 -0.546 0.000 2.084 296 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 296 Q C 2.322 178.132 176.000 -0.315 0.000 0.978 296 Q CA 1.741 57.257 55.803 -0.478 0.000 0.844 296 Q CB -0.341 28.039 28.738 -0.596 0.000 0.898 296 Q HN 0.568 nan 8.270 nan 0.000 0.426 297 L N -0.029 120.952 121.223 -0.403 0.000 2.093 297 L HA -0.178 4.162 4.340 0.000 0.000 0.208 297 L C 2.232 179.032 176.870 -0.117 0.000 1.085 297 L CA 0.895 55.572 54.840 -0.271 0.000 0.755 297 L CB -0.372 41.481 42.059 -0.344 0.000 0.904 297 L HN 0.222 nan 8.230 nan 0.000 0.435 298 I N 0.015 120.535 120.570 -0.082 0.000 2.193 298 I HA -0.205 3.965 4.170 0.000 0.000 0.240 298 I C 2.799 178.994 176.117 0.131 0.000 1.084 298 I CA 1.092 62.424 61.300 0.052 0.000 1.365 298 I CB -0.443 37.624 38.000 0.113 0.000 1.064 298 I HN 0.149 nan 8.210 nan 0.000 0.410 299 A N 1.007 123.894 122.820 0.112 0.000 2.024 299 A HA 0.039 4.359 4.320 0.000 0.000 0.220 299 A C 1.598 179.206 177.584 0.040 0.000 1.164 299 A CA 0.985 53.116 52.037 0.157 0.000 0.643 299 A CB -0.844 18.210 19.000 0.091 0.000 0.806 299 A HN 0.365 nan 8.150 nan 0.000 0.451 300 A N 0.952 123.789 122.820 0.028 0.000 2.524 300 A HA 0.467 4.787 4.320 0.000 0.000 0.250 300 A C -2.192 175.338 177.584 -0.090 0.000 1.078 300 A CA -0.930 51.099 52.037 -0.014 0.000 0.761 300 A CB -0.296 18.767 19.000 0.104 0.000 1.012 300 A HN 0.294 nan 8.150 nan 0.000 0.500 301 P HA 0.203 nan 4.420 nan 0.000 0.274 301 P C 0.787 178.089 177.300 0.003 0.000 1.256 301 P CA -0.321 62.712 63.100 -0.111 0.000 0.795 301 P CB 0.615 32.211 31.700 -0.172 0.000 1.038 302 S N 0.183 115.872 115.700 -0.019 0.000 2.481 302 S HA -0.106 4.364 4.470 0.000 0.000 0.231 302 S C 1.494 176.057 174.600 -0.062 0.000 0.996 302 S CA 0.870 59.058 58.200 -0.019 0.000 0.942 302 S CB -0.904 62.285 63.200 -0.018 0.000 0.768 302 S HN 0.624 nan 8.310 nan 0.000 0.520 303 N N 0.868 119.535 118.700 -0.055 0.000 2.244 303 N HA -0.136 4.604 4.740 0.000 0.000 0.183 303 N C 1.223 176.655 175.510 -0.131 0.000 1.016 303 N CA 1.301 54.299 53.050 -0.087 0.000 0.866 303 N CB -0.679 37.731 38.487 -0.128 0.000 0.980 303 N HN 0.469 nan 8.380 nan 0.000 0.430 304 Y N 0.312 120.578 120.300 -0.056 0.000 2.301 304 Y HA 0.168 4.718 4.550 0.000 0.000 0.295 304 Y C 1.175 177.045 175.900 -0.050 0.000 1.119 304 Y CA 0.415 58.513 58.100 -0.002 0.000 1.162 304 Y CB -0.000 38.522 38.460 0.103 0.000 1.046 304 Y HN 0.137 nan 8.280 nan 0.000 0.538 305 C N 3.074 122.430 119.300 0.094 0.000 2.170 305 C HA 0.439 4.899 4.460 0.000 0.000 0.339 305 C C -0.199 174.730 174.990 -0.101 0.000 1.056 305 C CA -1.003 58.017 59.018 0.004 0.000 1.535 305 C CB -2.708 25.045 27.740 0.022 0.000 1.785 305 C HN 0.533 nan 8.230 nan 0.000 0.440 306 N N 3.800 122.362 118.700 -0.229 0.000 2.815 306 N HA 0.657 5.397 4.740 0.000 0.000 0.315 306 N C -2.515 172.833 175.510 -0.269 0.000 1.320 306 N CA -1.683 51.110 53.050 -0.429 0.000 0.846 306 N CB 0.503 38.289 38.487 -1.168 0.000 1.344 306 N HN 0.004 nan 8.380 nan 0.000 0.593 307 P HA -0.032 nan 4.420 nan 0.000 0.219 307 P C 0.977 178.270 177.300 -0.011 0.000 1.150 307 P CA 0.660 63.737 63.100 -0.039 0.000 0.814 307 P CB 0.226 31.962 31.700 0.061 0.000 0.787 308 V N 0.187 120.086 119.914 -0.025 0.000 2.346 308 V HA -0.186 3.934 4.120 0.000 0.000 0.244 308 V C 2.519 178.615 176.094 0.004 0.000 1.037 308 V CA 2.375 64.694 62.300 0.031 0.000 1.029 308 V CB -1.615 30.260 31.823 0.087 0.000 0.663 308 V HN 0.250 nan 8.190 nan 0.000 0.454 309 S N 0.341 116.014 115.700 -0.044 0.000 2.402 309 S HA -0.141 4.329 4.470 0.000 0.000 0.229 309 S C 1.956 176.554 174.600 -0.004 0.000 1.021 309 S CA 1.404 59.595 58.200 -0.016 0.000 0.974 309 S CB -0.472 62.714 63.200 -0.023 0.000 0.800 309 S HN 0.359 nan 8.310 nan 0.000 0.484 310 L N 2.959 124.169 121.223 -0.022 0.000 2.072 310 L HA 0.044 4.384 4.340 0.000 0.000 0.205 310 L C 2.633 179.510 176.870 0.011 0.000 1.079 310 L CA 2.163 56.996 54.840 -0.012 0.000 0.752 310 L CB -1.211 40.832 42.059 -0.026 0.000 0.906 310 L HN 0.573 nan 8.230 nan 0.000 0.436 311 S N -1.087 114.624 115.700 0.019 0.000 2.423 311 S HA -0.120 4.350 4.470 0.000 0.000 0.231 311 S C 1.779 176.398 174.600 0.031 0.000 1.014 311 S CA 0.934 59.156 58.200 0.037 0.000 0.965 311 S CB -0.772 62.466 63.200 0.062 0.000 0.785 311 S HN 0.509 nan 8.310 nan 0.000 0.495 312 N N 2.756 121.473 118.700 0.029 0.000 2.188 312 N HA 0.081 4.821 4.740 0.000 0.000 0.184 312 N C 1.945 177.469 175.510 0.023 0.000 1.018 312 N CA 1.444 54.507 53.050 0.022 0.000 0.858 312 N CB -0.898 37.608 38.487 0.032 0.000 0.989 312 N HN 0.615 nan 8.380 nan 0.000 0.426 313 A N 1.021 123.869 122.820 0.047 0.000 1.902 313 A HA 0.049 4.369 4.320 0.000 0.000 0.217 313 A C 2.372 180.020 177.584 0.106 0.000 1.181 313 A CA 1.826 53.920 52.037 0.095 0.000 0.623 313 A CB -0.813 18.238 19.000 0.085 0.000 0.818 313 A HN 0.301 nan 8.150 nan 0.000 0.443 314 A N -0.487 122.373 122.820 0.067 0.000 1.902 314 A HA -0.028 4.292 4.320 0.000 0.000 0.217 314 A C 2.228 179.777 177.584 -0.058 0.000 1.181 314 A CA 1.844 53.910 52.037 0.048 0.000 0.623 314 A CB -0.968 18.061 19.000 0.048 0.000 0.818 314 A HN 0.397 nan 8.150 nan 0.000 0.443 315 V N 0.113 119.941 119.914 -0.144 0.000 2.295 315 V HA -0.295 3.825 4.120 0.000 0.000 0.246 315 V C 2.553 178.436 176.094 -0.353 0.000 1.049 315 V CA 2.391 64.429 62.300 -0.437 0.000 1.024 315 V CB -0.747 30.846 31.823 -0.382 0.000 0.648 315 V HN 0.818 nan 8.190 nan 0.000 0.447 316 E N -0.098 120.019 120.200 -0.138 0.000 2.077 316 E HA -0.271 4.079 4.350 0.000 0.000 0.193 316 E C 2.181 178.754 176.600 -0.046 0.000 0.989 316 E CA 1.570 57.931 56.400 -0.065 0.000 0.800 316 E CB -0.149 29.571 29.700 0.033 0.000 0.746 316 E HN 0.459 nan 8.360 nan 0.000 0.452 317 L N 0.798 122.030 121.223 0.014 0.000 2.046 317 L HA -0.065 4.275 4.340 0.000 0.000 0.208 317 L C 2.306 179.153 176.870 -0.038 0.000 1.077 317 L CA 2.152 56.999 54.840 0.013 0.000 0.747 317 L CB -0.645 41.434 42.059 0.033 0.000 0.896 317 L HN 0.195 nan 8.230 nan 0.000 0.432 318 A N -1.228 121.549 122.820 -0.072 0.000 1.933 318 A HA -0.238 4.082 4.320 0.000 0.000 0.218 318 A C 2.172 179.772 177.584 0.026 0.000 1.175 318 A CA 1.741 53.769 52.037 -0.015 0.000 0.628 318 A CB -0.516 18.492 19.000 0.014 0.000 0.814 318 A HN 0.663 nan 8.150 nan 0.000 0.444 319 Q N -0.266 119.502 119.800 -0.054 0.000 2.050 319 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 319 Q C 2.073 178.067 176.000 -0.010 0.000 0.980 319 Q CA 1.711 57.519 55.803 0.008 0.000 0.840 319 Q CB -0.216 28.503 28.738 -0.031 0.000 0.898 319 Q HN 0.639 nan 8.270 nan 0.000 0.424 320 K N 0.251 120.617 120.400 -0.058 0.000 2.063 320 K HA -0.089 4.231 4.320 0.000 0.000 0.208 320 K C 1.081 177.660 176.600 -0.035 0.000 1.048 320 K CA 0.693 56.932 56.287 -0.080 0.000 0.928 320 K CB -0.122 32.282 32.500 -0.159 0.000 0.713 320 K HN 0.104 nan 8.250 nan 0.000 0.442 321 L N 0.361 121.579 121.223 -0.010 0.000 2.600 321 L HA 0.070 4.410 4.340 0.000 0.000 0.221 321 L C 0.091 176.984 176.870 0.038 0.000 1.197 321 L CA -0.251 54.593 54.840 0.007 0.000 0.838 321 L CB 0.305 42.362 42.059 -0.003 0.000 1.474 321 L HN 0.064 nan 8.230 nan 0.000 0.514 322 N N 0.089 118.827 118.700 0.064 0.000 2.806 322 N HA 0.357 5.097 4.740 0.000 0.000 0.315 322 N C -1.225 174.343 175.510 0.096 0.000 1.738 322 N CA -0.213 52.879 53.050 0.070 0.000 0.993 322 N CB 0.283 38.798 38.487 0.046 0.000 1.324 322 N HN 0.271 nan 8.380 nan 0.000 0.493 323 L N 0.365 121.667 121.223 0.131 0.000 2.350 323 L HA 0.274 4.614 4.340 0.000 0.000 0.275 323 L C 0.740 177.726 176.870 0.192 0.000 1.099 323 L CA -0.738 54.201 54.840 0.165 0.000 0.808 323 L CB 0.726 42.888 42.059 0.172 0.000 1.149 323 L HN 0.161 nan 8.230 nan 0.000 0.442 324 E N 1.229 121.503 120.200 0.123 0.000 2.398 324 E HA 0.202 4.552 4.350 0.000 0.000 0.263 324 E C -1.004 175.690 176.600 0.157 0.000 1.046 324 E CA -0.014 56.414 56.400 0.047 0.000 0.908 324 E CB 0.883 30.578 29.700 -0.010 0.000 0.963 324 E HN 0.468 nan 8.360 nan 0.000 0.431 325 Y N -2.001 118.326 120.300 0.045 0.000 2.571 325 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 325 Y C -0.689 175.240 175.900 0.049 0.000 1.076 325 Y CA -1.466 56.674 58.100 0.067 0.000 1.029 325 Y CB 1.488 40.000 38.460 0.087 0.000 1.308 325 Y HN 0.541 nan 8.280 nan 0.000 0.461 326 K N 2.907 123.438 120.400 0.219 0.000 2.508 326 K HA 0.715 5.035 4.320 0.000 0.000 0.260 326 K C -1.870 174.926 176.600 0.327 0.000 0.949 326 K CA -0.900 55.522 56.287 0.225 0.000 0.834 326 K CB 2.732 35.295 32.500 0.105 0.000 1.365 326 K HN 0.613 nan 8.250 nan 0.000 0.437 327 I N 2.769 123.514 120.570 0.291 0.000 2.378 327 I HA 0.269 4.439 4.170 0.000 0.000 0.291 327 I C -0.722 175.536 176.117 0.234 0.000 0.992 327 I CA -1.018 60.439 61.300 0.262 0.000 1.154 327 I CB 1.077 39.204 38.000 0.211 0.000 1.315 327 I HN 0.548 nan 8.210 nan 0.000 0.448 328 L N 5.709 127.095 121.223 0.271 0.000 2.292 328 L HA 0.640 4.980 4.340 0.000 0.000 0.284 328 L C 0.903 177.894 176.870 0.203 0.000 1.065 328 L CA 0.162 55.128 54.840 0.210 0.000 0.806 328 L CB 1.136 43.294 42.059 0.165 0.000 1.175 328 L HN 0.703 nan 8.230 nan 0.000 0.431 329 G N 1.714 110.600 108.800 0.144 0.000 2.557 329 G HA2 0.467 4.427 3.960 0.000 0.000 0.302 329 G HA3 0.467 4.427 3.960 0.000 0.000 0.302 329 G C 0.889 175.839 174.900 0.084 0.000 1.311 329 G CA -0.596 44.573 45.100 0.115 0.000 1.030 329 G HN 0.373 nan 8.290 nan 0.000 0.509 330 V N 0.094 120.038 119.914 0.051 0.000 2.282 330 V HA -0.219 3.901 4.120 0.000 0.000 0.249 330 V C 3.154 179.260 176.094 0.020 0.000 1.057 330 V CA 2.592 64.901 62.300 0.015 0.000 1.032 330 V CB -0.687 31.134 31.823 -0.003 0.000 0.645 330 V HN 0.653 nan 8.190 nan 0.000 0.447 331 K N -0.102 120.315 120.400 0.029 0.000 2.097 331 K HA -0.210 4.110 4.320 0.000 0.000 0.206 331 K C 2.034 178.655 176.600 0.034 0.000 1.049 331 K CA 1.954 58.257 56.287 0.027 0.000 0.933 331 K CB -0.435 32.081 32.500 0.028 0.000 0.717 331 K HN 0.758 nan 8.250 nan 0.000 0.442 332 E N 0.755 120.984 120.200 0.047 0.000 2.107 332 E HA 0.049 4.399 4.350 0.000 0.000 0.191 332 E C 2.109 178.739 176.600 0.049 0.000 0.982 332 E CA 1.440 57.871 56.400 0.051 0.000 0.809 332 E CB -0.257 29.484 29.700 0.068 0.000 0.756 332 E HN 0.400 nan 8.360 nan 0.000 0.459 333 L N 0.716 121.971 121.223 0.054 0.000 2.093 333 L HA -0.162 4.178 4.340 0.000 0.000 0.208 333 L C 2.198 179.089 176.870 0.035 0.000 1.085 333 L CA 1.272 56.145 54.840 0.055 0.000 0.755 333 L CB -0.361 41.742 42.059 0.072 0.000 0.904 333 L HN 0.120 nan 8.230 nan 0.000 0.435 334 E N 0.250 120.462 120.200 0.020 0.000 2.077 334 E HA -0.234 4.116 4.350 0.000 0.000 0.193 334 E C 2.112 178.724 176.600 0.021 0.000 0.989 334 E CA 1.262 57.670 56.400 0.014 0.000 0.800 334 E CB -0.039 29.666 29.700 0.008 0.000 0.746 334 E HN 0.490 nan 8.360 nan 0.000 0.452 335 E N 0.479 120.693 120.200 0.023 0.000 2.118 335 E HA -0.170 4.180 4.350 0.000 0.000 0.195 335 E C 1.845 178.458 176.600 0.023 0.000 0.992 335 E CA 0.807 57.220 56.400 0.022 0.000 0.804 335 E CB -0.013 29.701 29.700 0.023 0.000 0.741 335 E HN 0.234 nan 8.360 nan 0.000 0.458 336 L N 0.118 121.359 121.223 0.030 0.000 2.599 336 L HA 0.045 4.385 4.340 0.000 0.000 0.230 336 L C 0.303 177.194 176.870 0.035 0.000 1.141 336 L CA 0.259 55.118 54.840 0.031 0.000 0.877 336 L CB -0.073 42.012 42.059 0.043 0.000 1.009 336 L HN 0.038 nan 8.230 nan 0.000 0.447 337 K N -0.504 119.917 120.400 0.035 0.000 3.192 337 K HA -0.197 4.123 4.320 0.000 0.000 0.278 337 K C 0.071 176.703 176.600 0.053 0.000 1.164 337 K CA 0.511 56.821 56.287 0.038 0.000 0.816 337 K CB -1.656 30.865 32.500 0.034 0.000 1.256 337 K HN 0.288 nan 8.250 nan 0.000 0.497 338 M N 0.595 120.234 119.600 0.065 0.000 3.596 338 M HA 0.029 4.509 4.480 0.000 0.000 0.212 338 M C 1.670 178.020 176.300 0.083 0.000 1.519 338 M CA 0.436 55.797 55.300 0.102 0.000 1.670 338 M CB 0.182 32.888 32.600 0.177 0.000 1.113 338 M HN 0.400 nan 8.290 nan 0.000 0.565 339 G N 0.272 109.107 108.800 0.059 0.000 2.484 339 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 339 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 339 G C 1.480 176.399 174.900 0.031 0.000 1.130 339 G CA 0.916 46.038 45.100 0.036 0.000 0.784 339 G HN 0.666 nan 8.290 nan 0.000 0.543 340 A N 0.184 123.037 122.820 0.055 0.000 1.874 340 A HA 0.066 4.386 4.320 0.000 0.000 0.214 340 A C 2.173 179.773 177.584 0.028 0.000 1.189 340 A CA 1.521 53.581 52.037 0.038 0.000 0.615 340 A CB -0.646 18.372 19.000 0.029 0.000 0.830 340 A HN 0.399 nan 8.150 nan 0.000 0.443 341 Y N 0.729 120.992 120.300 -0.060 0.000 2.145 341 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 341 Y C 1.837 177.695 175.900 -0.070 0.000 1.145 341 Y CA 1.577 59.645 58.100 -0.054 0.000 1.148 341 Y CB -0.596 37.872 38.460 0.013 0.000 0.981 341 Y HN 0.190 nan 8.280 nan 0.000 0.507 342 L N -0.746 120.323 121.223 -0.258 0.000 2.131 342 L HA -0.214 4.126 4.340 0.000 0.000 0.210 342 L C 2.509 179.235 176.870 -0.239 0.000 1.092 342 L CA 1.447 56.090 54.840 -0.328 0.000 0.759 342 L CB -0.611 41.335 42.059 -0.189 0.000 0.903 342 L HN 0.138 nan 8.230 nan 0.000 0.435 343 S N -0.701 114.873 115.700 -0.210 0.000 2.368 343 S HA -0.135 4.335 4.470 0.000 0.000 0.224 343 S C 2.033 176.309 174.600 -0.539 0.000 1.029 343 S CA 1.055 59.100 58.200 -0.259 0.000 0.988 343 S CB -0.136 62.939 63.200 -0.209 0.000 0.838 343 S HN 0.161 nan 8.310 nan 0.000 0.462 344 V N 1.498 121.037 119.914 -0.626 0.000 2.343 344 V HA -0.142 3.978 4.120 0.000 0.000 0.247 344 V C 2.442 178.362 176.094 -0.290 0.000 1.051 344 V CA 1.954 63.843 62.300 -0.685 0.000 1.036 344 V CB -1.227 30.402 31.823 -0.323 0.000 0.654 344 V HN 0.598 nan 8.190 nan 0.000 0.451 345 G N -1.099 107.574 108.800 -0.212 0.000 2.920 345 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 345 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 345 G C 1.498 176.357 174.900 -0.067 0.000 1.159 345 G CA 0.080 45.115 45.100 -0.109 0.000 0.784 345 G HN 0.451 nan 8.290 nan 0.000 0.535 346 K N 0.172 120.527 120.400 -0.075 0.000 2.074 346 K HA -0.086 4.234 4.320 0.000 0.000 0.209 346 K C 2.429 179.046 176.600 0.028 0.000 1.048 346 K CA 1.174 57.452 56.287 -0.015 0.000 0.926 346 K CB -0.169 32.341 32.500 0.017 0.000 0.713 346 K HN 0.257 nan 8.250 nan 0.000 0.444 347 G N 0.267 109.107 108.800 0.066 0.000 3.026 347 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 347 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 347 G C 0.133 175.057 174.900 0.040 0.000 1.169 347 G CA -0.192 44.953 45.100 0.075 0.000 0.788 347 G HN 0.139 nan 8.290 nan 0.000 0.533 348 S N 0.068 115.787 115.700 0.031 0.000 2.585 348 S HA 0.363 4.833 4.470 0.000 0.000 0.277 348 S C 1.712 176.278 174.600 -0.056 0.000 1.241 348 S CA -0.645 57.572 58.200 0.028 0.000 1.041 348 S CB 0.839 64.100 63.200 0.102 0.000 0.987 348 S HN 0.298 nan 8.310 nan 0.000 0.512 349 M N 2.853 122.344 119.600 -0.183 0.000 2.557 349 M HA 0.157 4.636 4.480 0.000 0.000 0.259 349 M C -0.929 175.120 176.300 -0.417 0.000 1.086 349 M CA 0.768 55.867 55.300 -0.334 0.000 1.096 349 M CB -0.458 31.855 32.600 -0.477 0.000 1.424 349 M HN 0.531 nan 8.290 nan 0.000 0.488 350 Y N 2.047 122.350 120.300 0.005 0.000 2.335 350 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 350 Y C -2.237 173.666 175.900 0.005 0.000 0.987 350 Y CA -2.837 55.269 58.100 0.009 0.000 1.140 350 Y CB 0.235 38.706 38.460 0.019 0.000 1.173 350 Y HN 0.022 nan 8.280 nan 0.000 0.486 351 P HA -0.028 nan 4.420 nan 0.000 0.267 351 P C -0.668 176.678 177.300 0.077 0.000 1.200 351 P CA -0.102 63.040 63.100 0.070 0.000 0.772 351 P CB 0.588 32.325 31.700 0.063 0.000 0.855 352 N N 2.420 121.123 118.700 0.005 0.000 2.454 352 N HA 0.100 4.840 4.740 0.000 0.000 0.254 352 N C -0.075 175.508 175.510 0.120 0.000 1.228 352 N CA 0.556 53.607 53.050 0.001 0.000 0.900 352 N CB 0.076 38.381 38.487 -0.303 0.000 1.089 352 N HN 0.181 nan 8.380 nan 0.000 0.449 353 K N 1.962 122.495 120.400 0.223 0.000 2.578 353 K HA 0.273 4.593 4.320 0.000 0.000 0.250 353 K C -1.273 175.502 176.600 0.293 0.000 0.955 353 K CA -0.504 55.920 56.287 0.229 0.000 0.825 353 K CB 1.365 33.954 32.500 0.148 0.000 1.151 353 K HN 0.420 nan 8.250 nan 0.000 0.432 354 F N 4.153 124.206 119.950 0.172 0.000 2.405 354 F HA 0.440 4.967 4.527 0.000 0.000 0.355 354 F C 0.061 175.891 175.800 0.049 0.000 1.121 354 F CA -0.882 57.154 58.000 0.060 0.000 1.112 354 F CB 0.524 39.518 39.000 -0.010 0.000 1.126 354 F HN 0.397 nan 8.300 nan 0.000 0.481 355 I N 6.282 126.749 120.570 -0.171 0.000 2.395 355 I HA 0.174 4.344 4.170 0.000 0.000 0.289 355 I C -0.510 175.693 176.117 0.143 0.000 1.023 355 I CA -0.242 61.075 61.300 0.027 0.000 1.350 355 I CB 0.855 38.838 38.000 -0.028 0.000 1.409 355 I HN 0.613 nan 8.210 nan 0.000 0.507 356 H N 6.825 126.046 119.070 0.252 0.000 3.036 356 H HA 0.388 4.944 4.556 0.000 0.000 0.295 356 H C -1.546 174.004 175.328 0.370 0.000 1.124 356 H CA -0.963 55.298 56.048 0.355 0.000 1.507 356 H CB 0.845 30.882 29.762 0.458 0.000 1.591 356 H HN 0.347 nan 8.280 nan 0.000 0.510 357 L N 3.627 125.225 121.223 0.625 0.000 2.343 357 L HA 0.412 4.752 4.340 0.000 0.000 0.275 357 L C 0.243 177.510 176.870 0.662 0.000 1.056 357 L CA -0.231 54.926 54.840 0.529 0.000 0.804 357 L CB 1.774 44.062 42.059 0.382 0.000 1.203 357 L HN 0.626 nan 8.230 nan 0.000 0.440 358 T N 1.923 116.739 114.554 0.437 0.000 2.841 358 T HA 0.344 4.694 4.350 0.000 0.000 0.285 358 T C -1.227 173.657 174.700 0.307 0.000 0.991 358 T CA -0.350 61.947 62.100 0.328 0.000 0.966 358 T CB 0.960 69.916 68.868 0.146 0.000 0.962 358 T HN 0.294 nan 8.240 nan 0.000 0.438 359 Y N 3.010 123.469 120.300 0.264 0.000 2.328 359 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 359 Y C -0.105 175.826 175.900 0.051 0.000 1.008 359 Y CA -0.678 57.535 58.100 0.188 0.000 1.129 359 Y CB 0.803 39.450 38.460 0.311 0.000 1.185 359 Y HN 0.446 nan 8.280 nan 0.000 0.476 360 K N 4.566 124.557 120.400 -0.682 0.000 2.471 360 K HA 0.433 4.753 4.320 0.000 0.000 0.252 360 K C -0.832 175.371 176.600 -0.662 0.000 0.938 360 K CA -0.557 55.434 56.287 -0.494 0.000 0.796 360 K CB 1.402 33.760 32.500 -0.235 0.000 1.161 360 K HN 0.784 nan 8.250 nan 0.000 0.425 361 S N 1.294 116.757 115.700 -0.394 0.000 2.584 361 S HA -0.018 4.452 4.470 0.000 0.000 0.270 361 S C 1.275 175.793 174.600 -0.138 0.000 1.346 361 S CA -0.500 57.582 58.200 -0.197 0.000 1.018 361 S CB 1.355 64.558 63.200 0.005 0.000 0.899 361 S HN 0.528 nan 8.310 nan 0.000 0.542 362 K N 1.350 121.704 120.400 -0.077 0.000 2.097 362 K HA 0.010 4.330 4.320 0.000 0.000 0.205 362 K C 1.521 178.102 176.600 -0.032 0.000 1.050 362 K CA 0.988 57.245 56.287 -0.050 0.000 0.938 362 K CB -0.882 31.603 32.500 -0.025 0.000 0.718 362 K HN 0.771 nan 8.250 nan 0.000 0.442 363 G N 0.999 109.789 108.800 -0.018 0.000 2.873 363 G HA2 0.072 4.032 3.960 0.000 0.000 0.170 363 G HA3 0.072 4.032 3.960 0.000 0.000 0.170 363 G C -0.300 174.592 174.900 -0.014 0.000 1.608 363 G CA -0.402 44.691 45.100 -0.011 0.000 1.084 363 G HN 0.289 nan 8.290 nan 0.000 0.563 364 D N -0.053 120.342 120.400 -0.008 0.000 2.443 364 D HA 0.246 4.886 4.640 0.000 0.000 0.239 364 D C -0.069 176.226 176.300 -0.007 0.000 1.136 364 D CA 0.183 54.178 54.000 -0.008 0.000 0.879 364 D CB 1.706 42.502 40.800 -0.005 0.000 1.195 364 D HN -0.067 nan 8.370 nan 0.000 0.443 365 V N 3.843 123.752 119.914 -0.009 0.000 2.333 365 V HA 0.097 4.217 4.120 0.000 0.000 0.274 365 V C 1.339 177.429 176.094 -0.006 0.000 1.028 365 V CA -0.275 62.021 62.300 -0.006 0.000 0.851 365 V CB 1.263 33.082 31.823 -0.007 0.000 1.000 365 V HN 0.436 nan 8.190 nan 0.000 0.456 366 K N 2.030 122.426 120.400 -0.005 0.000 2.308 366 K HA 0.129 4.449 4.320 0.000 0.000 0.197 366 K C 0.514 177.099 176.600 -0.025 0.000 1.049 366 K CA 0.191 56.470 56.287 -0.013 0.000 0.991 366 K CB 0.641 33.135 32.500 -0.009 0.000 0.836 366 K HN 0.314 nan 8.250 nan 0.000 0.500 367 K N 1.353 121.742 120.400 -0.019 0.000 2.513 367 K HA 0.324 4.644 4.320 0.000 0.000 0.251 367 K C -1.887 174.708 176.600 -0.008 0.000 0.939 367 K CA -0.774 55.491 56.287 -0.037 0.000 0.793 367 K CB 1.951 34.436 32.500 -0.024 0.000 1.241 367 K HN -0.032 nan 8.250 nan 0.000 0.431 368 K N 2.877 123.269 120.400 -0.014 0.000 2.358 368 K HA 0.589 4.909 4.320 0.000 0.000 0.260 368 K C -0.713 175.938 176.600 0.086 0.000 0.956 368 K CA -0.492 55.825 56.287 0.050 0.000 0.834 368 K CB 1.469 34.011 32.500 0.069 0.000 1.102 368 K HN 0.481 nan 8.250 nan 0.000 0.431 369 I N 2.028 122.678 120.570 0.133 0.000 2.545 369 I HA 0.404 4.574 4.170 0.000 0.000 0.292 369 I C -0.665 175.557 176.117 0.175 0.000 1.040 369 I CA -0.866 60.550 61.300 0.192 0.000 1.068 369 I CB 2.153 40.282 38.000 0.215 0.000 1.251 369 I HN 0.587 nan 8.210 nan 0.000 0.424 370 A N 7.550 130.487 122.820 0.196 0.000 2.271 370 A HA 0.793 5.113 4.320 0.000 0.000 0.317 370 A C -0.814 176.842 177.584 0.119 0.000 1.245 370 A CA -0.444 51.687 52.037 0.157 0.000 0.857 370 A CB 0.515 19.610 19.000 0.158 0.000 1.175 370 A HN 0.676 nan 8.150 nan 0.000 0.512 371 L N 3.535 124.777 121.223 0.033 0.000 2.280 371 L HA 0.480 4.820 4.340 0.000 0.000 0.287 371 L C -0.784 176.133 176.870 0.078 0.000 1.023 371 L CA -0.775 54.094 54.840 0.049 0.000 0.819 371 L CB 1.528 43.593 42.059 0.009 0.000 1.212 371 L HN 0.409 nan 8.230 nan 0.000 0.420 372 V N 2.180 122.150 119.914 0.093 0.000 2.417 372 V HA 0.637 4.757 4.120 0.000 0.000 0.291 372 V C 0.531 176.656 176.094 0.052 0.000 1.024 372 V CA -0.500 61.840 62.300 0.066 0.000 0.861 372 V CB 1.544 33.425 31.823 0.097 0.000 0.985 372 V HN 0.852 nan 8.190 nan 0.000 0.436 373 G N 3.037 111.839 108.800 0.004 0.000 2.416 373 G HA2 0.502 4.462 3.960 0.000 0.000 0.324 373 G HA3 0.502 4.462 3.960 0.000 0.000 0.324 373 G C -0.601 174.270 174.900 -0.049 0.000 1.194 373 G CA -0.745 44.355 45.100 -0.000 0.000 0.922 373 G HN 0.709 nan 8.290 nan 0.000 0.467 374 K N 1.270 121.653 120.400 -0.028 0.000 2.416 374 K HA 0.367 4.687 4.320 0.000 0.000 0.283 374 K C 0.546 177.103 176.600 -0.071 0.000 1.037 374 K CA -0.004 56.254 56.287 -0.049 0.000 0.995 374 K CB 0.469 32.954 32.500 -0.025 0.000 0.938 374 K HN 0.455 nan 8.250 nan 0.000 0.475 375 G N 6.243 114.995 108.800 -0.080 0.000 4.943 375 G HA2 0.267 4.227 3.960 0.000 0.000 0.315 375 G HA3 0.267 4.227 3.960 0.000 0.000 0.315 375 G C -0.587 174.298 174.900 -0.025 0.000 1.437 375 G CA -0.497 44.564 45.100 -0.065 0.000 1.027 375 G HN 0.486 nan 8.290 nan 0.000 0.567 376 I N 2.744 123.301 120.570 -0.021 0.000 2.301 376 I HA 0.153 4.323 4.170 0.000 0.000 0.292 376 I C 1.756 177.887 176.117 0.024 0.000 1.046 376 I CA -0.257 61.049 61.300 0.011 0.000 1.282 376 I CB 0.611 38.609 38.000 -0.004 0.000 1.409 376 I HN 0.327 nan 8.210 nan 0.000 0.484 377 T N 2.889 117.477 114.554 0.056 0.000 3.023 377 T HA 0.024 4.374 4.350 0.000 0.000 0.266 377 T C 0.268 175.075 174.700 0.179 0.000 1.093 377 T CA 0.628 62.770 62.100 0.071 0.000 1.129 377 T CB 0.060 68.941 68.868 0.022 0.000 0.899 377 T HN 0.286 nan 8.240 nan 0.000 0.491 378 F N 1.123 121.085 119.950 0.020 0.000 2.588 378 F HA 0.526 5.053 4.527 0.000 0.000 0.314 378 F C -2.130 173.695 175.800 0.042 0.000 1.134 378 F CA -1.839 56.178 58.000 0.029 0.000 0.961 378 F CB 2.145 41.161 39.000 0.026 0.000 1.239 378 F HN -0.139 nan 8.300 nan 0.000 0.448 379 D N 2.576 122.546 120.400 -0.716 0.000 2.472 379 D HA 0.215 4.855 4.640 0.000 0.000 0.234 379 D C 0.660 176.521 176.300 -0.731 0.000 1.088 379 D CA 0.086 53.790 54.000 -0.493 0.000 0.882 379 D CB 1.369 42.019 40.800 -0.250 0.000 1.037 379 D HN 0.477 nan 8.370 nan 0.000 0.520 380 S N 2.100 117.574 115.700 -0.376 0.000 2.481 380 S HA 0.148 4.618 4.470 0.000 0.000 0.231 380 S C 1.735 176.281 174.600 -0.091 0.000 0.996 380 S CA 0.687 58.812 58.200 -0.126 0.000 0.942 380 S CB 0.037 63.318 63.200 0.134 0.000 0.768 380 S HN 0.748 nan 8.310 nan 0.000 0.520 381 G N 0.590 109.342 108.800 -0.080 0.000 2.258 381 G HA2 0.161 4.121 3.960 0.000 0.000 0.233 381 G HA3 0.161 4.121 3.960 0.000 0.000 0.233 381 G C 1.186 176.091 174.900 0.008 0.000 1.006 381 G CA 0.300 45.381 45.100 -0.031 0.000 0.620 381 G HN 1.823 nan 8.290 nan 0.000 0.511 382 G N -0.747 108.058 108.800 0.009 0.000 2.562 382 G HA2 -0.159 3.801 3.960 0.000 0.000 0.250 382 G HA3 -0.159 3.801 3.960 0.000 0.000 0.250 382 G C 0.490 175.342 174.900 -0.080 0.000 1.269 382 G CA 0.560 45.666 45.100 0.010 0.000 0.919 382 G HN 1.070 nan 8.290 nan 0.000 0.574 383 Y N 1.217 121.494 120.300 -0.038 0.000 2.403 383 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 383 Y C 2.343 178.208 175.900 -0.057 0.000 1.143 383 Y CA 1.851 59.920 58.100 -0.052 0.000 1.257 383 Y CB -0.138 38.272 38.460 -0.083 0.000 0.984 383 Y HN 0.397 nan 8.280 nan 0.000 0.550 384 N N 0.980 119.708 118.700 0.047 0.000 3.259 384 N HA 0.123 4.863 4.740 0.000 0.000 0.308 384 N C -0.786 174.719 175.510 -0.008 0.000 1.334 384 N CA -0.244 52.811 53.050 0.008 0.000 1.202 384 N CB -0.163 38.313 38.487 -0.019 0.000 1.485 384 N HN 0.062 nan 8.380 nan 0.000 0.549 385 L N 0.848 122.064 121.223 -0.013 0.000 2.543 385 L HA -0.064 4.276 4.340 0.000 0.000 0.285 385 L C 0.243 177.102 176.870 -0.020 0.000 1.236 385 L CA 0.428 55.252 54.840 -0.026 0.000 0.871 385 L CB 0.400 42.440 42.059 -0.032 0.000 1.121 385 L HN 0.263 nan 8.230 nan 0.000 0.501 386 K N 5.361 125.746 120.400 -0.025 0.000 2.054 386 K HA 0.185 4.505 4.320 0.000 0.000 0.242 386 K C 0.497 177.088 176.600 -0.014 0.000 1.157 386 K CA 0.567 56.838 56.287 -0.026 0.000 1.079 386 K CB -0.089 32.383 32.500 -0.046 0.000 1.331 386 K HN 0.758 nan 8.250 nan 0.000 0.317 387 A N 1.436 124.249 122.820 -0.012 0.000 2.358 387 A HA 0.283 4.603 4.320 0.000 0.000 0.223 387 A C 0.805 178.383 177.584 -0.010 0.000 1.218 387 A CA -0.087 51.945 52.037 -0.008 0.000 0.942 387 A CB 0.501 19.497 19.000 -0.007 0.000 1.005 387 A HN 0.552 nan 8.150 nan 0.000 0.514 388 A N 1.070 123.883 122.820 -0.012 0.000 2.351 388 A HA 0.582 4.902 4.320 0.000 0.000 0.257 388 A C -2.547 175.029 177.584 -0.012 0.000 1.087 388 A CA -1.166 50.864 52.037 -0.012 0.000 0.798 388 A CB -0.464 18.527 19.000 -0.015 0.000 1.033 388 A HN 0.180 nan 8.150 nan 0.000 0.488 389 P HA 0.313 nan 4.420 nan 0.000 0.268 389 P C 0.942 178.237 177.300 -0.009 0.000 1.204 389 P CA 1.682 64.776 63.100 -0.011 0.000 0.768 389 P CB 0.726 32.420 31.700 -0.010 0.000 0.842 390 G N 2.194 110.987 108.800 -0.013 0.000 2.179 390 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 390 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 390 G C 1.105 175.999 174.900 -0.009 0.000 0.977 390 G CA 0.558 45.652 45.100 -0.010 0.000 0.641 390 G HN 0.603 nan 8.290 nan 0.000 0.533 391 S N -0.199 115.492 115.700 -0.014 0.000 2.527 391 S HA 0.310 4.780 4.470 0.000 0.000 0.222 391 S C 1.506 176.084 174.600 -0.036 0.000 0.985 391 S CA 1.065 59.255 58.200 -0.016 0.000 0.921 391 S CB -0.350 62.840 63.200 -0.017 0.000 0.772 391 S HN 1.223 nan 8.310 nan 0.000 0.529 392 M N 0.269 119.842 119.600 -0.046 0.000 2.249 392 M HA -0.175 4.305 4.480 0.000 0.000 0.198 392 M C 0.706 176.949 176.300 -0.096 0.000 0.394 392 M CA 0.301 55.556 55.300 -0.075 0.000 0.427 392 M CB -1.745 30.797 32.600 -0.096 0.000 1.307 392 M HN 0.524 nan 8.290 nan 0.000 0.924 393 I N 1.561 122.097 120.570 -0.057 0.000 2.423 393 I HA -0.270 3.900 4.170 0.000 0.000 0.254 393 I C 2.098 178.226 176.117 0.017 0.000 1.151 393 I CA 2.416 63.689 61.300 -0.044 0.000 1.421 393 I CB -0.043 37.970 38.000 0.022 0.000 1.079 393 I HN 0.582 nan 8.210 nan 0.000 0.431 394 D N 0.638 121.034 120.400 -0.008 0.000 2.309 394 D HA -0.236 4.404 4.640 0.000 0.000 0.212 394 D C 1.930 178.154 176.300 -0.127 0.000 0.968 394 D CA 0.761 54.752 54.000 -0.016 0.000 0.882 394 D CB -0.424 40.346 40.800 -0.050 0.000 0.918 394 D HN 0.405 nan 8.370 nan 0.000 0.503 395 L N -0.518 120.554 121.223 -0.251 0.000 2.567 395 L HA 0.156 4.496 4.340 0.000 0.000 0.225 395 L C 1.715 178.362 176.870 -0.372 0.000 1.119 395 L CA 0.384 54.907 54.840 -0.528 0.000 0.871 395 L CB -0.144 41.480 42.059 -0.725 0.000 1.036 395 L HN -0.191 nan 8.230 nan 0.000 0.459 396 M N -0.067 119.446 119.600 -0.144 0.000 2.659 396 M HA -0.050 4.430 4.480 0.000 0.000 0.243 396 M C 1.826 178.161 176.300 0.058 0.000 1.111 396 M CA 0.649 55.876 55.300 -0.121 0.000 1.070 396 M CB -0.816 31.468 32.600 -0.526 0.000 1.525 396 M HN 0.423 nan 8.290 nan 0.000 0.517 397 K N 0.658 121.194 120.400 0.227 0.000 2.362 397 K HA -0.184 4.136 4.320 0.000 0.000 0.202 397 K C 1.556 178.275 176.600 0.199 0.000 1.045 397 K CA 1.402 57.824 56.287 0.224 0.000 0.936 397 K CB -1.057 31.512 32.500 0.116 0.000 0.747 397 K HN 0.504 nan 8.250 nan 0.000 0.467 398 F N 0.293 120.199 119.950 -0.073 0.000 2.811 398 F HA 0.167 4.694 4.527 0.000 0.000 0.301 398 F C 0.745 176.537 175.800 -0.013 0.000 1.151 398 F CA -0.461 57.522 58.000 -0.027 0.000 1.412 398 F CB 0.083 39.061 39.000 -0.037 0.000 1.113 398 F HN -0.128 nan 8.300 nan 0.000 0.579 399 D N 1.992 122.411 120.400 0.031 0.000 2.378 399 D HA -0.048 4.592 4.640 0.000 0.000 0.227 399 D C 1.313 177.524 176.300 -0.147 0.000 1.012 399 D CA 0.762 54.662 54.000 -0.166 0.000 0.905 399 D CB 0.014 40.784 40.800 -0.050 0.000 0.895 399 D HN 0.510 nan 8.370 nan 0.000 0.532 400 M N -2.617 116.922 119.600 -0.101 0.000 2.484 400 M HA 0.390 4.870 4.480 0.000 0.000 0.307 400 M C 1.416 177.661 176.300 -0.092 0.000 1.149 400 M CA -0.220 55.033 55.300 -0.077 0.000 0.972 400 M CB 0.259 32.837 32.600 -0.036 0.000 1.400 400 M HN -0.335 nan 8.290 nan 0.000 0.508 401 S N 1.575 117.182 115.700 -0.156 0.000 2.387 401 S HA -0.090 4.380 4.470 0.000 0.000 0.230 401 S C 1.977 176.535 174.600 -0.070 0.000 1.035 401 S CA 1.922 60.052 58.200 -0.118 0.000 1.014 401 S CB -0.817 62.261 63.200 -0.202 0.000 0.836 401 S HN 0.795 nan 8.310 nan 0.000 0.466 402 G N -0.078 108.674 108.800 -0.080 0.000 2.394 402 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 402 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 402 G C 1.721 176.616 174.900 -0.007 0.000 1.165 402 G CA 0.911 45.997 45.100 -0.024 0.000 0.784 402 G HN 0.600 nan 8.290 nan 0.000 0.535 403 C N 1.164 120.446 119.300 -0.031 0.000 2.413 403 C HA 0.089 4.549 4.460 0.000 0.000 0.276 403 C C 3.422 178.413 174.990 0.002 0.000 1.236 403 C CA 1.813 60.819 59.018 -0.021 0.000 1.735 403 C CB -1.077 26.634 27.740 -0.049 0.000 2.031 403 C HN 0.533 nan 8.230 nan 0.000 0.474 404 A N 0.300 123.107 122.820 -0.023 0.000 1.908 404 A HA 0.073 4.393 4.320 0.000 0.000 0.218 404 A C 2.487 180.078 177.584 0.012 0.000 1.181 404 A CA 2.384 54.400 52.037 -0.034 0.000 0.627 404 A CB -1.162 17.789 19.000 -0.083 0.000 0.818 404 A HN 0.920 nan 8.150 nan 0.000 0.445 405 A N -0.722 122.111 122.820 0.021 0.000 1.930 405 A HA 0.046 4.366 4.320 0.000 0.000 0.217 405 A C 2.205 179.839 177.584 0.083 0.000 1.175 405 A CA 1.649 53.710 52.037 0.039 0.000 0.627 405 A CB -0.812 18.215 19.000 0.045 0.000 0.815 405 A HN 0.377 nan 8.150 nan 0.000 0.443 406 V N 0.164 120.143 119.914 0.108 0.000 2.343 406 V HA -0.239 3.881 4.120 0.000 0.000 0.247 406 V C 2.539 178.762 176.094 0.214 0.000 1.051 406 V CA 1.884 64.307 62.300 0.204 0.000 1.036 406 V CB -0.707 31.234 31.823 0.197 0.000 0.654 406 V HN 0.564 nan 8.190 nan 0.000 0.451 407 L N 0.188 121.496 121.223 0.140 0.000 2.056 407 L HA -0.027 4.313 4.340 0.000 0.000 0.207 407 L C 2.718 179.669 176.870 0.135 0.000 1.078 407 L CA 1.635 56.550 54.840 0.125 0.000 0.749 407 L CB -1.298 40.897 42.059 0.227 0.000 0.901 407 L HN 0.451 nan 8.230 nan 0.000 0.433 408 G N -0.512 108.405 108.800 0.195 0.000 2.476 408 G HA2 -0.370 3.590 3.960 0.000 0.000 0.218 408 G HA3 -0.370 3.590 3.960 0.000 0.000 0.218 408 G C 1.836 176.801 174.900 0.108 0.000 1.164 408 G CA 1.071 46.266 45.100 0.159 0.000 0.768 408 G HN 0.490 nan 8.290 nan 0.000 0.560 409 C N 0.956 120.314 119.300 0.096 0.000 2.429 409 C HA 0.217 4.677 4.460 0.000 0.000 0.277 409 C C 3.450 178.477 174.990 0.061 0.000 1.262 409 C CA 1.580 60.672 59.018 0.123 0.000 1.733 409 C CB -1.132 26.744 27.740 0.228 0.000 2.010 409 C HN 0.569 nan 8.230 nan 0.000 0.483 410 A N -1.052 121.634 122.820 -0.223 0.000 1.978 410 A HA -0.173 4.147 4.320 0.000 0.000 0.220 410 A C 2.007 179.369 177.584 -0.369 0.000 1.170 410 A CA 1.889 53.396 52.037 -0.884 0.000 0.636 410 A CB -1.143 17.056 19.000 -1.334 0.000 0.810 410 A HN 0.854 nan 8.150 nan 0.000 0.448 411 Y N 0.257 120.409 120.300 -0.247 0.000 2.114 411 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 411 Y C 2.564 178.438 175.900 -0.043 0.000 1.143 411 Y CA 1.817 59.831 58.100 -0.142 0.000 1.135 411 Y CB -0.857 37.518 38.460 -0.142 0.000 0.980 411 Y HN 0.367 nan 8.280 nan 0.000 0.499 412 C N -0.732 118.457 119.300 -0.184 0.000 2.432 412 C HA -0.148 4.312 4.460 0.000 0.000 0.277 412 C C 2.810 177.686 174.990 -0.191 0.000 1.249 412 C CA 1.069 59.992 59.018 -0.158 0.000 1.725 412 C CB -1.291 26.497 27.740 0.080 0.000 2.028 412 C HN 0.520 nan 8.230 nan 0.000 0.477 413 V N 1.448 121.266 119.914 -0.161 0.000 2.358 413 V HA -0.084 4.036 4.120 0.000 0.000 0.246 413 V C 2.692 178.517 176.094 -0.448 0.000 1.047 413 V CA 2.393 64.537 62.300 -0.259 0.000 1.035 413 V CB -1.509 30.249 31.823 -0.109 0.000 0.658 413 V HN 0.658 nan 8.190 nan 0.000 0.452 414 G N -0.648 107.960 108.800 -0.319 0.000 2.432 414 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 414 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 414 G C 1.659 176.454 174.900 -0.176 0.000 1.135 414 G CA 1.570 46.564 45.100 -0.176 0.000 0.767 414 G HN 0.497 nan 8.290 nan 0.000 0.550 415 T N 0.955 115.324 114.554 -0.309 0.000 2.852 415 T HA 0.095 4.445 4.350 0.000 0.000 0.256 415 T C 2.348 176.963 174.700 -0.143 0.000 1.038 415 T CA 0.461 62.402 62.100 -0.265 0.000 1.141 415 T CB -0.117 68.474 68.868 -0.462 0.000 0.869 415 T HN 0.138 nan 8.240 nan 0.000 0.439 416 L N 0.387 121.525 121.223 -0.142 0.000 2.313 416 L HA 0.167 4.507 4.340 0.000 0.000 0.214 416 L C 0.451 177.285 176.870 -0.059 0.000 1.119 416 L CA 0.425 55.221 54.840 -0.074 0.000 0.809 416 L CB -0.459 41.579 42.059 -0.035 0.000 0.933 416 L HN 0.237 nan 8.230 nan 0.000 0.449 417 K N 0.008 120.343 120.400 -0.108 0.000 3.619 417 K HA -0.133 4.187 4.320 0.000 0.000 0.275 417 K C -2.230 174.421 176.600 0.084 0.000 0.993 417 K CA -0.202 56.103 56.287 0.030 0.000 0.787 417 K CB -1.490 31.087 32.500 0.129 0.000 1.431 417 K HN 0.263 nan 8.250 nan 0.000 0.451 418 P HA 0.070 nan 4.420 nan 0.000 0.274 418 P C -0.022 177.386 177.300 0.180 0.000 1.246 418 P CA 0.041 63.177 63.100 0.061 0.000 0.795 418 P CB 0.742 32.445 31.700 0.006 0.000 1.006 419 E N 0.535 120.799 120.200 0.108 0.000 2.280 419 E HA 0.147 4.497 4.350 0.000 0.000 0.261 419 E C 0.268 176.916 176.600 0.081 0.000 1.088 419 E CA -0.651 55.806 56.400 0.095 0.000 0.915 419 E CB 0.186 29.916 29.700 0.050 0.000 1.141 419 E HN 0.363 nan 8.360 nan 0.000 0.433 420 N N -0.910 117.823 118.700 0.054 0.000 2.741 420 N HA -0.169 4.571 4.740 0.000 0.000 0.251 420 N C -1.053 174.481 175.510 0.038 0.000 1.112 420 N CA 0.663 53.732 53.050 0.032 0.000 0.750 420 N CB -1.197 37.301 38.487 0.018 0.000 1.119 420 N HN 0.193 nan 8.380 nan 0.000 0.561 421 V N -0.086 119.873 119.914 0.076 0.000 2.876 421 V HA 0.526 4.646 4.120 0.000 0.000 0.312 421 V C -0.845 175.300 176.094 0.085 0.000 1.085 421 V CA -0.715 61.637 62.300 0.087 0.000 0.945 421 V CB 2.557 34.447 31.823 0.113 0.000 1.017 421 V HN 0.193 nan 8.190 nan 0.000 0.428 422 E N 4.783 125.012 120.200 0.048 0.000 2.224 422 E HA 0.605 4.955 4.350 0.000 0.000 0.265 422 E C -1.762 174.816 176.600 -0.038 0.000 0.878 422 E CA -0.589 55.807 56.400 -0.006 0.000 0.759 422 E CB 1.787 31.468 29.700 -0.031 0.000 1.164 422 E HN 0.650 nan 8.360 nan 0.000 0.414 423 I N 4.224 124.743 120.570 -0.087 0.000 2.447 423 I HA 0.275 4.445 4.170 0.000 0.000 0.287 423 I C -0.516 175.358 176.117 -0.405 0.000 1.023 423 I CA -0.765 60.403 61.300 -0.219 0.000 1.083 423 I CB 1.517 39.353 38.000 -0.274 0.000 1.245 423 I HN 0.449 nan 8.210 nan 0.000 0.434 424 H N 6.487 125.482 119.070 -0.125 0.000 2.519 424 H HA 0.366 4.922 4.556 0.000 0.000 0.316 424 H C -1.126 174.112 175.328 -0.151 0.000 1.065 424 H CA -0.415 55.657 56.048 0.040 0.000 1.264 424 H CB 1.158 30.987 29.762 0.112 0.000 1.413 424 H HN 0.342 nan 8.280 nan 0.000 0.465 425 F N 4.092 124.217 119.950 0.292 0.000 2.361 425 F HA 0.317 4.844 4.527 0.000 0.000 0.364 425 F C 0.195 176.081 175.800 0.144 0.000 1.120 425 F CA -0.531 57.583 58.000 0.190 0.000 1.102 425 F CB 0.780 39.880 39.000 0.167 0.000 1.183 425 F HN 0.171 nan 8.300 nan 0.000 0.476 426 L N 2.688 124.000 121.223 0.149 0.000 2.362 426 L HA 0.720 5.060 4.340 0.000 0.000 0.271 426 L C -0.289 176.427 176.870 -0.255 0.000 1.002 426 L CA -0.725 54.072 54.840 -0.072 0.000 0.818 426 L CB 2.254 44.294 42.059 -0.031 0.000 1.298 426 L HN 0.541 nan 8.230 nan 0.000 0.420 427 S N 1.421 116.761 115.700 -0.601 0.000 2.603 427 S HA 0.692 5.162 4.470 0.000 0.000 0.274 427 S C -0.953 173.071 174.600 -0.960 0.000 1.168 427 S CA -0.428 57.425 58.200 -0.578 0.000 0.963 427 S CB 1.709 64.749 63.200 -0.266 0.000 1.078 427 S HN 0.696 nan 8.310 nan 0.000 0.477 428 A N 4.607 126.908 122.820 -0.866 0.000 2.650 428 A HA 0.616 4.936 4.320 0.000 0.000 0.320 428 A C -0.208 177.121 177.584 -0.426 0.000 1.466 428 A CA -0.387 51.055 52.037 -0.991 0.000 1.099 428 A CB -0.181 18.074 19.000 -1.241 0.000 1.136 428 A HN 0.757 nan 8.150 nan 0.000 0.532 429 V N 2.321 122.181 119.914 -0.090 0.000 2.509 429 V HA 0.522 4.642 4.120 0.000 0.000 0.284 429 V C 0.548 176.797 176.094 0.258 0.000 1.047 429 V CA 0.005 62.343 62.300 0.064 0.000 0.952 429 V CB 0.280 32.115 31.823 0.021 0.000 0.988 429 V HN 1.265 nan 8.190 nan 0.000 0.469 430 C N 2.259 121.669 119.300 0.183 0.000 3.253 430 C HA 0.733 5.193 4.460 0.000 0.000 0.362 430 C C -0.994 174.067 174.990 0.118 0.000 1.487 430 C CA -0.923 58.190 59.018 0.159 0.000 1.179 430 C CB 1.555 29.389 27.740 0.156 0.000 1.660 430 C HN 0.870 nan 8.230 nan 0.000 0.438 431 E N 0.809 121.083 120.200 0.123 0.000 2.248 431 E HA 0.477 4.827 4.350 0.000 0.000 0.267 431 E C -1.532 175.144 176.600 0.126 0.000 0.877 431 E CA -0.285 56.205 56.400 0.150 0.000 0.759 431 E CB 1.562 31.398 29.700 0.227 0.000 1.182 431 E HN 0.638 nan 8.360 nan 0.000 0.418 432 N N 4.852 123.624 118.700 0.120 0.000 2.485 432 N HA 0.249 4.989 4.740 0.000 0.000 0.243 432 N C -1.149 174.440 175.510 0.131 0.000 0.987 432 N CA -0.113 53.002 53.050 0.109 0.000 0.940 432 N CB 0.457 38.993 38.487 0.081 0.000 1.122 432 N HN 0.413 nan 8.380 nan 0.000 0.509 433 M N 1.530 121.207 119.600 0.129 0.000 2.719 433 M HA 0.482 4.962 4.480 0.000 0.000 0.291 433 M C -0.797 175.513 176.300 0.017 0.000 1.264 433 M CA -1.016 54.344 55.300 0.100 0.000 0.811 433 M CB 1.647 34.308 32.600 0.102 0.000 1.756 433 M HN -0.022 nan 8.290 nan 0.000 0.464 434 V N 0.652 120.527 119.914 -0.066 0.000 2.417 434 V HA 0.740 4.860 4.120 0.000 0.000 0.291 434 V C -0.204 175.802 176.094 -0.147 0.000 1.024 434 V CA -0.239 61.906 62.300 -0.259 0.000 0.861 434 V CB 1.484 33.084 31.823 -0.371 0.000 0.985 434 V HN 0.948 nan 8.190 nan 0.000 0.436 435 S N 3.124 118.781 115.700 -0.072 0.000 2.587 435 S HA 0.339 4.809 4.470 0.000 0.000 0.269 435 S C 0.582 175.277 174.600 0.158 0.000 1.154 435 S CA -0.229 57.995 58.200 0.040 0.000 0.824 435 S CB 1.735 64.960 63.200 0.043 0.000 1.118 435 S HN 0.853 nan 8.310 nan 0.000 0.462 436 K N 1.582 122.051 120.400 0.116 0.000 2.280 436 K HA 0.004 4.324 4.320 0.000 0.000 0.202 436 K C 0.829 177.496 176.600 0.111 0.000 1.047 436 K CA 1.970 58.329 56.287 0.121 0.000 0.942 436 K CB -0.552 31.987 32.500 0.064 0.000 0.739 436 K HN 0.527 nan 8.250 nan 0.000 0.457 437 N N 0.501 119.262 118.700 0.101 0.000 2.336 437 N HA 0.038 4.778 4.740 0.000 0.000 0.189 437 N C -0.609 174.978 175.510 0.129 0.000 1.113 437 N CA -0.262 52.839 53.050 0.085 0.000 0.858 437 N CB 0.533 39.050 38.487 0.048 0.000 0.970 437 N HN 0.056 nan 8.380 nan 0.000 0.471 438 S N 0.737 116.565 115.700 0.213 0.000 2.579 438 S HA 0.023 4.493 4.470 0.000 0.000 0.275 438 S C -0.044 174.742 174.600 0.311 0.000 1.345 438 S CA -0.723 57.656 58.200 0.298 0.000 1.031 438 S CB 0.148 63.601 63.200 0.422 0.000 0.892 438 S HN 0.328 nan 8.310 nan 0.000 0.529 439 Y N 1.186 121.543 120.300 0.095 0.000 2.550 439 Y HA 0.415 4.965 4.550 0.000 0.000 0.343 439 Y C 0.214 176.156 175.900 0.070 0.000 1.245 439 Y CA -0.834 57.301 58.100 0.058 0.000 1.462 439 Y CB 0.474 38.959 38.460 0.042 0.000 1.340 439 Y HN 0.441 nan 8.280 nan 0.000 0.604 440 R N 3.081 123.509 120.500 -0.120 0.000 2.664 440 R HA 0.406 4.746 4.340 0.000 0.000 0.286 440 R C -2.736 173.379 176.300 -0.309 0.000 0.967 440 R CA -2.257 53.682 56.100 -0.269 0.000 0.933 440 R CB 1.347 31.501 30.300 -0.243 0.000 1.146 440 R HN 0.489 nan 8.270 nan 0.000 0.468 441 P HA -0.071 nan 4.420 nan 0.000 0.261 441 P C 0.522 177.741 177.300 -0.135 0.000 1.173 441 P CA 1.186 64.172 63.100 -0.190 0.000 0.760 441 P CB 0.513 32.133 31.700 -0.133 0.000 0.783 442 G N 2.110 110.855 108.800 -0.091 0.000 2.258 442 G HA2 -0.193 3.767 3.960 0.000 0.000 0.233 442 G HA3 -0.193 3.767 3.960 0.000 0.000 0.233 442 G C -0.081 174.797 174.900 -0.038 0.000 1.006 442 G CA -0.312 44.753 45.100 -0.059 0.000 0.620 442 G HN 0.512 nan 8.290 nan 0.000 0.511 443 D N 0.794 121.174 120.400 -0.033 0.000 2.455 443 D HA 0.402 5.042 4.640 0.000 0.000 0.241 443 D C 0.769 177.103 176.300 0.057 0.000 1.138 443 D CA 0.412 54.423 54.000 0.018 0.000 0.877 443 D CB 0.769 41.611 40.800 0.070 0.000 1.187 443 D HN 0.386 nan 8.370 nan 0.000 0.451 444 I N 3.474 124.075 120.570 0.053 0.000 2.321 444 I HA 0.295 4.465 4.170 0.000 0.000 0.291 444 I C 0.358 176.529 176.117 0.090 0.000 0.998 444 I CA -0.626 60.721 61.300 0.078 0.000 1.227 444 I CB 0.654 38.695 38.000 0.068 0.000 1.368 444 I HN 0.193 nan 8.210 nan 0.000 0.466 445 I N 1.922 122.561 120.570 0.115 0.000 2.892 445 I HA 0.624 4.794 4.170 0.000 0.000 0.306 445 I C -0.749 175.437 176.117 0.115 0.000 1.078 445 I CA -0.501 60.864 61.300 0.108 0.000 1.032 445 I CB 2.384 40.455 38.000 0.119 0.000 1.229 445 I HN 0.270 nan 8.210 nan 0.000 0.435 446 T N 3.665 118.276 114.554 0.095 0.000 2.791 446 T HA 0.646 4.996 4.350 0.000 0.000 0.288 446 T C 0.245 175.007 174.700 0.103 0.000 0.999 446 T CA -0.398 61.762 62.100 0.101 0.000 0.952 446 T CB 1.282 70.195 68.868 0.076 0.000 0.938 446 T HN 0.838 nan 8.240 nan 0.000 0.444 447 A N 2.398 125.302 122.820 0.141 0.000 2.386 447 A HA 0.429 4.749 4.320 0.000 0.000 0.246 447 A C 1.724 179.376 177.584 0.113 0.000 1.089 447 A CA -0.102 52.014 52.037 0.132 0.000 0.790 447 A CB -0.004 19.136 19.000 0.233 0.000 1.042 447 A HN 0.954 nan 8.150 nan 0.000 0.497 448 S N 0.252 116.008 115.700 0.094 0.000 2.507 448 S HA -0.153 4.317 4.470 0.000 0.000 0.235 448 S C 0.898 175.543 174.600 0.075 0.000 0.988 448 S CA 1.117 59.362 58.200 0.076 0.000 0.944 448 S CB -0.558 62.682 63.200 0.066 0.000 0.762 448 S HN 0.889 nan 8.310 nan 0.000 0.526 449 N N 0.975 119.742 118.700 0.111 0.000 2.314 449 N HA 0.265 5.005 4.740 0.000 0.000 0.200 449 N C 1.172 176.712 175.510 0.050 0.000 1.135 449 N CA 0.476 53.570 53.050 0.075 0.000 0.835 449 N CB -0.359 38.175 38.487 0.078 0.000 0.989 449 N HN 0.537 nan 8.380 nan 0.000 0.478 450 G N -0.090 108.748 108.800 0.064 0.000 2.199 450 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 450 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 450 G C -0.238 174.694 174.900 0.054 0.000 0.982 450 G CA 0.082 45.210 45.100 0.046 0.000 0.632 450 G HN 0.459 nan 8.290 nan 0.000 0.529 451 K N 2.195 122.642 120.400 0.079 0.000 2.322 451 K HA 0.433 4.753 4.320 0.000 0.000 0.283 451 K C 0.773 177.451 176.600 0.131 0.000 1.042 451 K CA 0.481 56.809 56.287 0.068 0.000 0.958 451 K CB 0.748 33.251 32.500 0.004 0.000 0.984 451 K HN 0.394 nan 8.250 nan 0.000 0.473 452 T N 0.457 115.073 114.554 0.103 0.000 2.889 452 T HA 0.513 4.863 4.350 0.000 0.000 0.291 452 T C 0.225 175.026 174.700 0.169 0.000 0.995 452 T CA -0.690 61.486 62.100 0.126 0.000 1.092 452 T CB 0.481 69.407 68.868 0.098 0.000 0.954 452 T HN 0.361 nan 8.240 nan 0.000 0.506 453 I N 1.629 122.315 120.570 0.194 0.000 2.499 453 I HA 0.328 4.498 4.170 0.000 0.000 0.288 453 I C 0.019 176.249 176.117 0.188 0.000 1.048 453 I CA -0.773 60.677 61.300 0.250 0.000 1.062 453 I CB 2.297 40.502 38.000 0.342 0.000 1.238 453 I HN 0.742 nan 8.210 nan 0.000 0.426 454 E N 5.765 126.068 120.200 0.171 0.000 2.130 454 E HA 0.329 4.679 4.350 0.000 0.000 0.284 454 E C -1.100 175.559 176.600 0.097 0.000 1.018 454 E CA -0.615 55.860 56.400 0.124 0.000 0.817 454 E CB 1.268 31.041 29.700 0.121 0.000 1.078 454 E HN 0.349 nan 8.360 nan 0.000 0.396 455 V N 4.869 124.828 119.914 0.075 0.000 2.439 455 V HA 0.150 4.270 4.120 0.000 0.000 0.271 455 V C 1.104 177.188 176.094 -0.016 0.000 1.040 455 V CA 0.745 63.067 62.300 0.036 0.000 1.002 455 V CB 1.168 33.016 31.823 0.041 0.000 1.000 455 V HN 0.936 nan 8.190 nan 0.000 0.477 456 G N 3.928 112.712 108.800 -0.028 0.000 2.743 456 G HA2 0.066 4.026 3.960 0.000 0.000 0.206 456 G HA3 0.066 4.026 3.960 0.000 0.000 0.206 456 G C 0.474 175.339 174.900 -0.059 0.000 1.115 456 G CA 0.046 45.126 45.100 -0.034 0.000 0.782 456 G HN 0.584 nan 8.290 nan 0.000 0.524 457 N N 0.162 118.819 118.700 -0.072 0.000 2.478 457 N HA 0.089 4.829 4.740 0.000 0.000 0.291 457 N C 1.016 176.469 175.510 -0.095 0.000 1.090 457 N CA 0.250 53.253 53.050 -0.078 0.000 0.911 457 N CB 1.645 40.101 38.487 -0.053 0.000 1.546 457 N HN -0.027 nan 8.380 nan 0.000 0.500 458 T N -0.882 113.576 114.554 -0.160 0.000 3.098 458 T HA -0.073 4.277 4.350 0.000 0.000 0.266 458 T C 0.881 175.607 174.700 0.043 0.000 1.145 458 T CA 0.877 62.857 62.100 -0.200 0.000 1.092 458 T CB 0.066 68.700 68.868 -0.390 0.000 0.908 458 T HN 0.367 nan 8.240 nan 0.000 0.526 459 D N 1.384 121.788 120.400 0.006 0.000 2.339 459 D HA 0.270 4.910 4.640 0.000 0.000 0.217 459 D C 1.105 177.411 176.300 0.010 0.000 1.050 459 D CA 0.009 54.018 54.000 0.016 0.000 0.856 459 D CB -0.248 40.546 40.800 -0.010 0.000 0.922 459 D HN 0.522 nan 8.370 nan 0.000 0.518 460 A N 1.121 123.943 122.820 0.002 0.000 3.258 460 A HA 0.134 4.454 4.320 0.000 0.000 0.275 460 A C 1.419 178.996 177.584 -0.012 0.000 1.452 460 A CA -0.338 51.681 52.037 -0.030 0.000 1.120 460 A CB -0.282 18.665 19.000 -0.089 0.000 1.107 460 A HN 0.189 nan 8.150 nan 0.000 0.651 461 E N 0.088 120.316 120.200 0.047 0.000 2.299 461 E HA -0.038 4.312 4.350 0.000 0.000 0.193 461 E C 1.450 178.054 176.600 0.006 0.000 0.998 461 E CA 1.183 57.625 56.400 0.070 0.000 0.851 461 E CB -0.671 29.095 29.700 0.111 0.000 0.795 461 E HN 0.382 nan 8.360 nan 0.000 0.492 462 G N 2.812 111.608 108.800 -0.007 0.000 2.418 462 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 462 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 462 G C 1.877 176.766 174.900 -0.019 0.000 1.158 462 G CA 1.197 46.291 45.100 -0.010 0.000 0.771 462 G HN 0.451 nan 8.290 nan 0.000 0.545 463 R N 0.239 120.709 120.500 -0.051 0.000 2.152 463 R HA 0.133 4.473 4.340 0.000 0.000 0.232 463 R C 2.216 178.515 176.300 -0.002 0.000 1.117 463 R CA 0.990 57.067 56.100 -0.039 0.000 0.981 463 R CB -0.561 29.642 30.300 -0.162 0.000 0.870 463 R HN 0.387 nan 8.270 nan 0.000 0.451 464 L N 1.628 122.817 121.223 -0.056 0.000 2.044 464 L HA -0.090 4.250 4.340 0.000 0.000 0.205 464 L C 2.840 179.699 176.870 -0.019 0.000 1.075 464 L CA 1.817 56.647 54.840 -0.017 0.000 0.747 464 L CB -0.777 41.273 42.059 -0.014 0.000 0.903 464 L HN 0.430 nan 8.230 nan 0.000 0.435 465 T N -1.697 112.859 114.554 0.002 0.000 2.746 465 T HA -0.167 4.183 4.350 0.000 0.000 0.267 465 T C 1.875 176.523 174.700 -0.087 0.000 1.039 465 T CA 1.000 63.101 62.100 0.002 0.000 1.142 465 T CB -0.558 68.318 68.868 0.014 0.000 0.866 465 T HN 0.192 nan 8.240 nan 0.000 0.444 466 L N 0.929 122.114 121.223 -0.063 0.000 2.141 466 L HA 0.074 4.414 4.340 0.000 0.000 0.209 466 L C 3.345 180.153 176.870 -0.103 0.000 1.094 466 L CA 1.024 55.833 54.840 -0.052 0.000 0.763 466 L CB -0.776 41.286 42.059 0.004 0.000 0.908 466 L HN 0.400 nan 8.230 nan 0.000 0.437 467 A N -0.127 122.562 122.820 -0.218 0.000 1.877 467 A HA -0.246 4.074 4.320 0.000 0.000 0.216 467 A C 1.991 179.352 177.584 -0.372 0.000 1.186 467 A CA 2.015 53.692 52.037 -0.600 0.000 0.620 467 A CB -0.504 17.664 19.000 -1.387 0.000 0.822 467 A HN 0.337 nan 8.150 nan 0.000 0.443 468 D N -0.141 120.140 120.400 -0.198 0.000 2.117 468 D HA -0.041 4.599 4.640 0.000 0.000 0.198 468 D C 2.258 178.579 176.300 0.035 0.000 0.982 468 D CA 1.448 55.423 54.000 -0.041 0.000 0.828 468 D CB -0.343 40.489 40.800 0.054 0.000 0.967 468 D HN 0.409 nan 8.370 nan 0.000 0.464 469 A N 0.670 123.517 122.820 0.044 0.000 1.933 469 A HA -0.114 4.206 4.320 0.000 0.000 0.218 469 A C 2.402 180.085 177.584 0.166 0.000 1.175 469 A CA 0.810 52.954 52.037 0.178 0.000 0.628 469 A CB -0.653 18.387 19.000 0.067 0.000 0.814 469 A HN 0.205 nan 8.150 nan 0.000 0.444 470 L N -0.711 120.556 121.223 0.073 0.000 2.093 470 L HA -0.131 4.209 4.340 0.000 0.000 0.208 470 L C 2.499 179.410 176.870 0.069 0.000 1.085 470 L CA 0.862 55.738 54.840 0.060 0.000 0.755 470 L CB -0.450 41.593 42.059 -0.027 0.000 0.904 470 L HN 0.248 nan 8.230 nan 0.000 0.435 471 V N -0.985 118.973 119.914 0.075 0.000 2.358 471 V HA -0.340 3.780 4.120 0.000 0.000 0.246 471 V C 2.198 178.336 176.094 0.072 0.000 1.047 471 V CA 1.824 64.169 62.300 0.075 0.000 1.035 471 V CB -0.675 31.203 31.823 0.092 0.000 0.658 471 V HN 0.383 nan 8.190 nan 0.000 0.452 472 Y N 1.331 121.605 120.300 -0.044 0.000 2.128 472 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 472 Y C 2.437 178.295 175.900 -0.070 0.000 1.154 472 Y CA 1.960 60.005 58.100 -0.092 0.000 1.149 472 Y CB -0.449 37.903 38.460 -0.180 0.000 0.976 472 Y HN 0.167 nan 8.280 nan 0.000 0.505 473 A N -0.106 122.837 122.820 0.206 0.000 1.908 473 A HA -0.267 4.053 4.320 0.000 0.000 0.218 473 A C 2.175 179.762 177.584 0.004 0.000 1.181 473 A CA 1.986 54.088 52.037 0.108 0.000 0.627 473 A CB -0.881 18.208 19.000 0.149 0.000 0.818 473 A HN 0.659 nan 8.150 nan 0.000 0.445 474 E N -0.202 120.004 120.200 0.010 0.000 2.150 474 E HA -0.146 4.204 4.350 0.000 0.000 0.193 474 E C 1.790 178.353 176.600 -0.062 0.000 0.985 474 E CA 1.058 57.451 56.400 -0.011 0.000 0.814 474 E CB -0.069 29.630 29.700 -0.003 0.000 0.752 474 E HN 0.604 nan 8.360 nan 0.000 0.466 475 K N 0.131 120.465 120.400 -0.110 0.000 2.362 475 K HA -0.069 4.251 4.320 0.000 0.000 0.200 475 K C 1.884 178.371 176.600 -0.188 0.000 1.046 475 K CA 0.541 56.735 56.287 -0.155 0.000 0.952 475 K CB 0.046 32.420 32.500 -0.211 0.000 0.753 475 K HN 0.243 nan 8.250 nan 0.000 0.466 476 L N -0.182 120.911 121.223 -0.217 0.000 2.376 476 L HA -0.010 4.330 4.340 0.000 0.000 0.219 476 L C 1.100 177.897 176.870 -0.121 0.000 1.133 476 L CA 0.633 55.336 54.840 -0.229 0.000 0.816 476 L CB -0.430 41.410 42.059 -0.365 0.000 0.933 476 L HN 0.399 nan 8.230 nan 0.000 0.449 477 G N 0.952 109.707 108.800 -0.076 0.000 2.212 477 G HA2 -0.224 3.736 3.960 0.000 0.000 0.255 477 G HA3 -0.224 3.736 3.960 0.000 0.000 0.255 477 G C 0.225 175.119 174.900 -0.010 0.000 1.062 477 G CA 0.179 45.257 45.100 -0.037 0.000 0.815 477 G HN 0.243 nan 8.290 nan 0.000 0.497 478 V N -3.147 116.771 119.914 0.006 0.000 3.083 478 V HA 0.619 4.739 4.120 0.000 0.000 0.306 478 V C 1.180 177.269 176.094 -0.008 0.000 1.077 478 V CA 0.317 62.639 62.300 0.036 0.000 1.073 478 V CB 1.278 33.159 31.823 0.096 0.000 1.081 478 V HN 0.072 nan 8.190 nan 0.000 0.474 479 D N -0.113 120.240 120.400 -0.079 0.000 2.213 479 D HA 0.086 4.726 4.640 0.000 0.000 0.205 479 D C -0.195 175.950 176.300 -0.259 0.000 0.961 479 D CA 1.684 55.538 54.000 -0.243 0.000 0.853 479 D CB 0.055 40.572 40.800 -0.472 0.000 0.967 479 D HN 0.669 nan 8.370 nan 0.000 0.496 480 Y N -0.325 120.053 120.300 0.131 0.000 2.477 480 Y HA 0.493 5.043 4.550 0.000 0.000 0.347 480 Y C -0.121 175.888 175.900 0.181 0.000 0.981 480 Y CA -1.024 57.180 58.100 0.173 0.000 1.033 480 Y CB 1.796 40.408 38.460 0.253 0.000 1.245 480 Y HN -0.313 nan 8.280 nan 0.000 0.455 481 I N 3.535 124.334 120.570 0.381 0.000 2.418 481 I HA 0.515 4.685 4.170 0.000 0.000 0.287 481 I C -1.109 175.166 176.117 0.264 0.000 1.008 481 I CA -0.912 60.583 61.300 0.325 0.000 1.104 481 I CB 1.569 39.788 38.000 0.365 0.000 1.264 481 I HN 0.225 nan 8.210 nan 0.000 0.438 482 V N 4.916 124.916 119.914 0.144 0.000 2.448 482 V HA 0.324 4.444 4.120 0.000 0.000 0.295 482 V C -0.632 175.511 176.094 0.081 0.000 1.025 482 V CA -0.602 61.691 62.300 -0.013 0.000 0.859 482 V CB 1.864 33.550 31.823 -0.227 0.000 0.988 482 V HN 0.849 nan 8.190 nan 0.000 0.431 483 D N 3.957 124.441 120.400 0.140 0.000 2.228 483 D HA 0.703 5.343 4.640 0.000 0.000 0.247 483 D C -0.618 175.767 176.300 0.142 0.000 0.995 483 D CA -0.584 53.535 54.000 0.199 0.000 0.903 483 D CB 2.491 43.496 40.800 0.343 0.000 1.205 483 D HN 0.513 nan 8.370 nan 0.000 0.459 484 I N 0.555 121.194 120.570 0.115 0.000 2.619 484 I HA 0.732 4.902 4.170 0.000 0.000 0.292 484 I C -1.793 174.368 176.117 0.075 0.000 1.100 484 I CA -0.670 60.673 61.300 0.072 0.000 1.043 484 I CB 1.558 39.585 38.000 0.045 0.000 1.239 484 I HN 0.798 nan 8.210 nan 0.000 0.420 485 A N 3.372 126.228 122.820 0.061 0.000 2.532 485 A HA 0.495 4.815 4.320 0.000 0.000 0.296 485 A C -0.449 177.130 177.584 -0.007 0.000 1.058 485 A CA -0.377 51.691 52.037 0.051 0.000 0.729 485 A CB 1.114 20.220 19.000 0.177 0.000 1.285 485 A HN 0.707 nan 8.150 nan 0.000 0.396 486 T N 1.426 115.909 114.554 -0.119 0.000 3.842 486 T HA 0.293 4.643 4.350 0.000 0.000 0.267 486 T C 0.798 175.474 174.700 -0.039 0.000 1.173 486 T CA 0.001 61.999 62.100 -0.169 0.000 1.142 486 T CB -0.363 68.163 68.868 -0.571 0.000 1.191 486 T HN 0.589 nan 8.240 nan 0.000 0.895 487 L N 2.923 124.179 121.223 0.054 0.000 2.145 487 L HA 0.297 4.637 4.340 0.000 0.000 0.201 487 L C 1.182 178.103 176.870 0.086 0.000 1.075 487 L CA 1.254 56.148 54.840 0.090 0.000 0.773 487 L CB -0.015 42.156 42.059 0.186 0.000 0.936 487 L HN 0.826 nan 8.230 nan 0.000 0.451 488 T N -4.178 110.444 114.554 0.113 0.000 2.881 488 T HA 0.488 4.838 4.350 0.000 0.000 0.291 488 T C 0.961 175.746 174.700 0.142 0.000 0.990 488 T CA -0.315 61.852 62.100 0.112 0.000 0.976 488 T CB 1.269 70.202 68.868 0.108 0.000 0.970 488 T HN 0.176 nan 8.240 nan 0.000 0.438 489 G N 1.766 110.650 108.800 0.140 0.000 2.485 489 G HA2 -0.077 3.883 3.960 0.000 0.000 0.221 489 G HA3 -0.077 3.883 3.960 0.000 0.000 0.221 489 G C 1.606 176.640 174.900 0.224 0.000 1.115 489 G CA 0.694 45.897 45.100 0.171 0.000 0.751 489 G HN 1.167 nan 8.290 nan 0.000 0.567 490 A N 0.441 123.377 122.820 0.192 0.000 2.076 490 A HA -0.036 4.284 4.320 0.000 0.000 0.220 490 A C 2.344 180.082 177.584 0.256 0.000 1.160 490 A CA 1.775 53.951 52.037 0.232 0.000 0.653 490 A CB -0.305 18.772 19.000 0.129 0.000 0.801 490 A HN 0.313 nan 8.150 nan 0.000 0.455 491 M N -0.534 119.187 119.600 0.201 0.000 2.202 491 M HA -0.073 4.407 4.480 0.000 0.000 0.262 491 M C 1.971 178.336 176.300 0.108 0.000 1.063 491 M CA 1.076 56.476 55.300 0.166 0.000 1.097 491 M CB -1.348 31.341 32.600 0.147 0.000 1.382 491 M HN 0.436 nan 8.290 nan 0.000 0.413 492 L N -1.714 119.558 121.223 0.082 0.000 2.187 492 L HA -0.238 4.102 4.340 0.000 0.000 0.213 492 L C 1.926 178.620 176.870 -0.293 0.000 1.100 492 L CA 1.190 55.960 54.840 -0.116 0.000 0.765 492 L CB -0.589 41.343 42.059 -0.211 0.000 0.904 492 L HN 0.245 nan 8.230 nan 0.000 0.437 493 Y N -1.448 118.854 120.300 0.003 0.000 2.510 493 Y HA -0.068 4.482 4.550 0.000 0.000 0.273 493 Y C 2.718 178.612 175.900 -0.010 0.000 1.119 493 Y CA 0.733 58.827 58.100 -0.010 0.000 1.286 493 Y CB -0.002 38.456 38.460 -0.004 0.000 1.061 493 Y HN 0.214 nan 8.280 nan 0.000 0.542 494 S N -0.822 114.950 115.700 0.121 0.000 2.433 494 S HA 0.064 4.534 4.470 0.000 0.000 0.216 494 S C 1.484 176.071 174.600 -0.022 0.000 1.031 494 S CA 0.422 58.664 58.200 0.070 0.000 0.931 494 S CB -0.560 62.712 63.200 0.120 0.000 0.875 494 S HN 0.317 nan 8.310 nan 0.000 0.553 495 L N 1.197 122.411 121.223 -0.015 0.000 2.638 495 L HA 0.410 4.750 4.340 0.000 0.000 0.232 495 L C 1.531 178.343 176.870 -0.096 0.000 1.099 495 L CA 0.288 55.080 54.840 -0.081 0.000 0.883 495 L CB -0.325 41.739 42.059 0.009 0.000 1.136 495 L HN 0.728 nan 8.230 nan 0.000 0.492 496 G N 1.193 109.954 108.800 -0.066 0.000 2.512 496 G HA2 -0.351 3.609 3.960 0.000 0.000 0.240 496 G HA3 -0.351 3.609 3.960 0.000 0.000 0.240 496 G C 0.594 175.489 174.900 -0.009 0.000 1.246 496 G CA 0.230 45.284 45.100 -0.078 0.000 0.919 496 G HN 0.215 nan 8.290 nan 0.000 0.577 497 T N -2.934 111.630 114.554 0.017 0.000 3.060 497 T HA 0.458 4.808 4.350 0.000 0.000 0.249 497 T C 2.109 176.872 174.700 0.105 0.000 1.079 497 T CA 1.636 63.795 62.100 0.098 0.000 1.013 497 T CB 0.431 69.395 68.868 0.161 0.000 0.975 497 T HN 0.641 nan 8.240 nan 0.000 0.518 498 S N -0.027 115.742 115.700 0.116 0.000 2.427 498 S HA 0.296 4.766 4.470 0.000 0.000 0.224 498 S C -0.361 174.477 174.600 0.396 0.000 1.047 498 S CA 0.010 58.358 58.200 0.245 0.000 0.953 498 S CB -0.070 63.300 63.200 0.283 0.000 0.824 498 S HN 0.493 nan 8.310 nan 0.000 0.502 499 Y N 1.252 121.565 120.300 0.023 0.000 2.360 499 Y HA 0.717 5.267 4.550 0.000 0.000 0.337 499 Y C 0.349 176.241 175.900 -0.014 0.000 1.039 499 Y CA -2.046 56.092 58.100 0.063 0.000 1.109 499 Y CB 0.593 39.102 38.460 0.082 0.000 1.201 499 Y HN 0.097 nan 8.280 nan 0.000 0.458 500 A N 1.726 124.606 122.820 0.099 0.000 2.271 500 A HA 0.733 5.053 4.320 0.000 0.000 0.288 500 A C 0.445 178.097 177.584 0.114 0.000 1.094 500 A CA -0.007 52.019 52.037 -0.019 0.000 0.828 500 A CB 0.102 19.032 19.000 -0.117 0.000 1.091 500 A HN 0.875 nan 8.150 nan 0.000 0.493 501 G N -1.122 107.725 108.800 0.078 0.000 2.371 501 G HA2 0.526 4.486 3.960 0.000 0.000 0.326 501 G HA3 0.526 4.486 3.960 0.000 0.000 0.326 501 G C -1.014 173.853 174.900 -0.055 0.000 1.127 501 G CA -0.264 44.854 45.100 0.029 0.000 0.885 501 G HN 1.214 nan 8.290 nan 0.000 0.477 502 V N 2.355 122.169 119.914 -0.167 0.000 2.604 502 V HA 0.852 4.972 4.120 0.000 0.000 0.305 502 V C -1.284 174.681 176.094 -0.215 0.000 1.043 502 V CA -0.926 61.288 62.300 -0.143 0.000 0.888 502 V CB 1.217 32.946 31.823 -0.156 0.000 0.995 502 V HN 0.566 nan 8.190 nan 0.000 0.429 503 F N 4.077 124.018 119.950 -0.016 0.000 2.593 503 F HA 0.985 5.512 4.527 0.000 0.000 0.320 503 F C 0.669 176.346 175.800 -0.206 0.000 1.060 503 F CA 0.048 58.094 58.000 0.078 0.000 0.940 503 F CB 2.575 41.673 39.000 0.163 0.000 1.268 503 F HN 0.814 nan 8.300 nan 0.000 0.475 504 G N 0.586 109.427 108.800 0.068 0.000 2.430 504 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 504 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 504 G C -1.348 173.632 174.900 0.134 0.000 1.330 504 G CA -0.873 44.089 45.100 -0.231 0.000 0.813 504 G HN 0.619 nan 8.290 nan 0.000 0.487 505 N N -0.399 118.440 118.700 0.232 0.000 2.214 505 N HA 0.125 4.865 4.740 0.000 0.000 0.214 505 N C -0.092 175.527 175.510 0.181 0.000 1.132 505 N CA -0.343 52.884 53.050 0.296 0.000 0.856 505 N CB 0.650 39.387 38.487 0.417 0.000 1.020 505 N HN 0.436 nan 8.380 nan 0.000 0.509 506 N N 0.750 119.506 118.700 0.092 0.000 2.572 506 N HA 0.069 4.809 4.740 0.000 0.000 0.287 506 N C -0.277 175.191 175.510 -0.070 0.000 1.136 506 N CA -0.077 53.002 53.050 0.048 0.000 0.900 506 N CB 1.508 40.052 38.487 0.094 0.000 1.484 506 N HN 0.024 nan 8.380 nan 0.000 0.526 507 E N 1.533 121.692 120.200 -0.070 0.000 2.110 507 E HA -0.224 4.126 4.350 0.000 0.000 0.193 507 E C 1.029 177.498 176.600 -0.217 0.000 0.988 507 E CA 1.102 57.385 56.400 -0.195 0.000 0.804 507 E CB 0.352 29.997 29.700 -0.091 0.000 0.745 507 E HN 0.696 nan 8.360 nan 0.000 0.458 508 E N 0.938 121.075 120.200 -0.104 0.000 2.072 508 E HA -0.193 4.157 4.350 0.000 0.000 0.191 508 E C 2.230 178.749 176.600 -0.136 0.000 0.985 508 E CA 0.550 56.900 56.400 -0.084 0.000 0.801 508 E CB 0.022 29.726 29.700 0.006 0.000 0.750 508 E HN 0.108 nan 8.360 nan 0.000 0.452 509 L N 1.282 122.419 121.223 -0.143 0.000 2.046 509 L HA -0.164 4.176 4.340 0.000 0.000 0.208 509 L C 2.163 178.839 176.870 -0.323 0.000 1.077 509 L CA 1.382 56.065 54.840 -0.262 0.000 0.747 509 L CB -0.385 41.538 42.059 -0.226 0.000 0.896 509 L HN 0.233 nan 8.230 nan 0.000 0.432 510 I N 0.030 120.371 120.570 -0.381 0.000 2.179 510 I HA -0.279 3.891 4.170 0.000 0.000 0.242 510 I C 2.135 177.969 176.117 -0.471 0.000 1.088 510 I CA 1.184 62.161 61.300 -0.539 0.000 1.357 510 I CB -1.396 36.066 38.000 -0.897 0.000 1.051 510 I HN 0.395 nan 8.210 nan 0.000 0.409 511 N N 1.485 119.946 118.700 -0.399 0.000 2.104 511 N HA -0.187 4.553 4.740 0.000 0.000 0.190 511 N C 1.768 177.169 175.510 -0.183 0.000 1.024 511 N CA 1.239 54.122 53.050 -0.279 0.000 0.853 511 N CB -0.284 38.076 38.487 -0.212 0.000 1.008 511 N HN 0.429 nan 8.380 nan 0.000 0.424 512 K N 0.415 120.729 120.400 -0.144 0.000 2.063 512 K HA -0.038 4.282 4.320 0.000 0.000 0.208 512 K C 1.887 178.482 176.600 -0.009 0.000 1.048 512 K CA 0.745 57.014 56.287 -0.030 0.000 0.928 512 K CB -0.007 32.531 32.500 0.064 0.000 0.713 512 K HN 0.105 nan 8.250 nan 0.000 0.442 513 I N 1.326 121.795 120.570 -0.169 0.000 2.226 513 I HA -0.242 3.928 4.170 0.000 0.000 0.245 513 I C 2.219 178.235 176.117 -0.168 0.000 1.100 513 I CA 1.508 62.665 61.300 -0.238 0.000 1.374 513 I CB -1.007 36.767 38.000 -0.377 0.000 1.057 513 I HN 0.182 nan 8.210 nan 0.000 0.413 514 L N -0.033 121.073 121.223 -0.195 0.000 2.093 514 L HA -0.225 4.115 4.340 0.000 0.000 0.208 514 L C 2.662 179.466 176.870 -0.110 0.000 1.085 514 L CA 1.213 55.954 54.840 -0.165 0.000 0.755 514 L CB -0.661 41.274 42.059 -0.207 0.000 0.904 514 L HN 0.287 nan 8.230 nan 0.000 0.435 515 Q N -0.331 119.415 119.800 -0.090 0.000 2.061 515 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 515 Q C 2.412 178.393 176.000 -0.032 0.000 0.984 515 Q CA 1.923 57.694 55.803 -0.052 0.000 0.846 515 Q CB -0.178 28.538 28.738 -0.036 0.000 0.902 515 Q HN 0.393 nan 8.270 nan 0.000 0.421 516 S N 0.377 116.070 115.700 -0.012 0.000 2.419 516 S HA -0.152 4.318 4.470 0.000 0.000 0.233 516 S C 1.969 176.547 174.600 -0.036 0.000 1.016 516 S CA 1.116 59.322 58.200 0.010 0.000 0.974 516 S CB -0.234 63.007 63.200 0.069 0.000 0.786 516 S HN 0.399 nan 8.310 nan 0.000 0.492 517 S N 1.154 116.813 115.700 -0.069 0.000 2.383 517 S HA -0.072 4.398 4.470 0.000 0.000 0.227 517 S C 1.821 176.366 174.600 -0.091 0.000 1.026 517 S CA 1.116 59.261 58.200 -0.093 0.000 0.981 517 S CB -0.152 62.992 63.200 -0.095 0.000 0.818 517 S HN 0.228 nan 8.310 nan 0.000 0.472 518 K N 0.937 121.293 120.400 -0.073 0.000 2.002 518 K HA -0.053 4.267 4.320 0.000 0.000 0.209 518 K C 2.540 179.110 176.600 -0.049 0.000 1.048 518 K CA 2.113 58.362 56.287 -0.063 0.000 0.930 518 K CB -1.038 31.436 32.500 -0.044 0.000 0.714 518 K HN 0.699 nan 8.250 nan 0.000 0.438 519 T N -1.890 112.652 114.554 -0.021 0.000 2.904 519 T HA -0.091 4.259 4.350 0.000 0.000 0.267 519 T C 1.913 176.638 174.700 0.041 0.000 1.059 519 T CA 1.364 63.473 62.100 0.015 0.000 1.137 519 T CB -0.392 68.496 68.868 0.034 0.000 0.879 519 T HN 0.197 nan 8.240 nan 0.000 0.467 520 S N 1.618 117.325 115.700 0.012 0.000 2.489 520 S HA 0.032 4.502 4.470 0.000 0.000 0.228 520 S C 0.884 175.474 174.600 -0.016 0.000 0.995 520 S CA 0.476 58.688 58.200 0.020 0.000 0.934 520 S CB -0.840 62.318 63.200 -0.069 0.000 0.771 520 S HN 0.613 nan 8.310 nan 0.000 0.522 521 N N 1.435 120.071 118.700 -0.107 0.000 2.714 521 N HA -0.149 4.591 4.740 0.000 0.000 0.250 521 N C -1.232 174.167 175.510 -0.184 0.000 1.117 521 N CA 1.190 54.099 53.050 -0.236 0.000 0.719 521 N CB -1.453 36.691 38.487 -0.571 0.000 1.081 521 N HN 0.719 nan 8.380 nan 0.000 0.557 522 E N 0.392 120.477 120.200 -0.192 0.000 2.102 522 E HA 0.230 4.580 4.350 0.000 0.000 0.263 522 E C -2.451 174.071 176.600 -0.131 0.000 0.894 522 E CA -1.825 54.406 56.400 -0.282 0.000 0.746 522 E CB 1.308 30.573 29.700 -0.725 0.000 1.129 522 E HN 0.143 nan 8.360 nan 0.000 0.416 523 P HA 0.097 nan 4.420 nan 0.000 0.276 523 P C -0.455 176.821 177.300 -0.040 0.000 1.230 523 P CA -0.159 62.806 63.100 -0.225 0.000 0.776 523 P CB 1.166 32.468 31.700 -0.662 0.000 0.888 524 V N 3.754 123.633 119.914 -0.058 0.000 2.962 524 V HA 0.509 4.629 4.120 0.000 0.000 0.313 524 V C -0.883 175.331 176.094 0.200 0.000 1.099 524 V CA -0.594 61.765 62.300 0.098 0.000 0.971 524 V CB 3.096 34.947 31.823 0.046 0.000 1.028 524 V HN 0.663 nan 8.190 nan 0.000 0.430 525 W N 3.064 124.405 121.300 0.069 0.000 2.839 525 W HA 0.385 5.045 4.660 -0.000 0.000 0.334 525 W C -1.536 175.029 176.519 0.076 0.000 1.064 525 W CA -0.861 56.555 57.345 0.118 0.000 1.236 525 W CB 1.980 31.561 29.460 0.202 0.000 1.405 525 W HN 0.748 nan 8.180 nan 0.000 0.478 526 W N 7.580 128.596 121.300 -0.472 0.000 2.303 526 W HA 0.448 5.108 4.660 0.000 0.000 0.318 526 W C -1.281 175.076 176.519 -0.270 0.000 1.362 526 W CA -0.427 56.685 57.345 -0.387 0.000 1.234 526 W CB 0.121 29.337 29.460 -0.406 0.000 1.248 526 W HN 0.199 nan 8.180 nan 0.000 0.546 527 L N 9.086 130.150 121.223 -0.265 0.000 2.341 527 L HA 0.530 4.870 4.340 0.000 0.000 0.267 527 L C -1.831 174.798 176.870 -0.401 0.000 1.009 527 L CA -2.257 52.312 54.840 -0.452 0.000 0.819 527 L CB 2.451 44.104 42.059 -0.675 0.000 1.323 527 L HN 0.271 nan 8.230 nan 0.000 0.425 528 P HA 0.293 nan 4.420 nan 0.000 0.288 528 P C -0.828 176.637 177.300 0.276 0.000 1.267 528 P CA -0.334 62.734 63.100 -0.053 0.000 0.815 528 P CB 1.318 32.935 31.700 -0.138 0.000 0.989 529 I N 4.068 124.821 120.570 0.304 0.000 2.308 529 I HA 0.221 4.391 4.170 0.000 0.000 0.293 529 I C 0.658 176.854 176.117 0.132 0.000 1.078 529 I CA -0.400 61.078 61.300 0.297 0.000 1.292 529 I CB 0.083 38.284 38.000 0.335 0.000 1.423 529 I HN 0.123 nan 8.210 nan 0.000 0.493 530 I N 6.927 127.529 120.570 0.053 0.000 2.291 530 I HA 0.109 4.279 4.170 0.000 0.000 0.292 530 I C 1.173 177.174 176.117 -0.193 0.000 1.064 530 I CA -0.265 60.935 61.300 -0.166 0.000 1.269 530 I CB 0.469 38.191 38.000 -0.463 0.000 1.418 530 I HN 0.548 nan 8.210 nan 0.000 0.485 531 N N 4.204 122.846 118.700 -0.097 0.000 2.364 531 N HA -0.193 4.547 4.740 0.000 0.000 0.183 531 N C 1.588 177.057 175.510 -0.068 0.000 1.022 531 N CA 0.875 53.899 53.050 -0.043 0.000 0.883 531 N CB 0.046 38.529 38.487 -0.007 0.000 0.965 531 N HN 0.606 nan 8.380 nan 0.000 0.438 532 E N -0.155 119.944 120.200 -0.168 0.000 2.209 532 E HA -0.186 4.164 4.350 0.000 0.000 0.196 532 E C 0.683 177.303 176.600 0.034 0.000 0.993 532 E CA 0.950 57.284 56.400 -0.109 0.000 0.819 532 E CB 0.009 29.609 29.700 -0.168 0.000 0.745 532 E HN 0.360 nan 8.360 nan 0.000 0.477 533 Y N -0.271 120.058 120.300 0.048 0.000 2.546 533 Y HA 0.057 4.607 4.550 -0.000 0.000 0.287 533 Y C 2.069 177.999 175.900 0.049 0.000 1.158 533 Y CA 0.519 58.648 58.100 0.048 0.000 1.307 533 Y CB -0.375 38.120 38.460 0.058 0.000 1.036 533 Y HN 0.013 nan 8.280 nan 0.000 0.532 534 R N 1.479 122.078 120.500 0.166 0.000 2.096 534 R HA -0.101 4.239 4.340 0.000 0.000 0.235 534 R C 2.190 178.546 176.300 0.093 0.000 1.127 534 R CA 1.407 57.576 56.100 0.115 0.000 0.968 534 R CB -0.785 29.554 30.300 0.065 0.000 0.861 534 R HN 0.169 nan 8.270 nan 0.000 0.440 535 A N -0.346 122.525 122.820 0.084 0.000 2.024 535 A HA -0.175 4.145 4.320 0.000 0.000 0.220 535 A C 2.036 179.660 177.584 0.067 0.000 1.164 535 A CA 2.046 54.121 52.037 0.063 0.000 0.643 535 A CB -1.167 17.867 19.000 0.056 0.000 0.806 535 A HN 0.633 nan 8.150 nan 0.000 0.451 536 T N -2.509 112.098 114.554 0.089 0.000 3.160 536 T HA 0.219 4.569 4.350 0.000 0.000 0.257 536 T C 1.147 175.891 174.700 0.073 0.000 1.147 536 T CA 0.703 62.844 62.100 0.069 0.000 1.064 536 T CB -0.348 68.555 68.868 0.058 0.000 0.949 536 T HN 0.324 nan 8.240 nan 0.000 0.526 537 L N 0.588 121.867 121.223 0.093 0.000 2.628 537 L HA 0.320 4.660 4.340 0.000 0.000 0.229 537 L C 0.263 177.188 176.870 0.091 0.000 1.137 537 L CA -0.461 54.446 54.840 0.112 0.000 0.909 537 L CB -0.352 41.804 42.059 0.162 0.000 1.137 537 L HN 0.112 nan 8.230 nan 0.000 0.470 538 N N 1.000 119.737 118.700 0.061 0.000 2.431 538 N HA 0.025 4.765 4.740 0.000 0.000 0.265 538 N C -0.052 175.482 175.510 0.040 0.000 1.184 538 N CA 0.291 53.365 53.050 0.040 0.000 0.943 538 N CB 1.225 39.724 38.487 0.021 0.000 1.080 538 N HN -0.056 nan 8.380 nan 0.000 0.477 539 S N 1.370 117.098 115.700 0.047 0.000 2.585 539 S HA 0.174 4.644 4.470 0.000 0.000 0.277 539 S C 1.283 175.883 174.600 -0.001 0.000 1.241 539 S CA -0.577 57.656 58.200 0.054 0.000 1.041 539 S CB 1.097 64.353 63.200 0.094 0.000 0.987 539 S HN 0.507 nan 8.310 nan 0.000 0.512 540 K N 3.154 123.533 120.400 -0.036 0.000 2.103 540 K HA 0.033 4.353 4.320 0.000 0.000 0.204 540 K C 0.720 177.095 176.600 -0.376 0.000 1.052 540 K CA 1.871 58.020 56.287 -0.230 0.000 0.945 540 K CB -0.334 31.983 32.500 -0.305 0.000 0.722 540 K HN 0.772 nan 8.250 nan 0.000 0.443 541 Y N -0.964 119.349 120.300 0.022 0.000 2.594 541 Y HA 0.458 5.008 4.550 -0.000 0.000 0.283 541 Y C 0.912 176.829 175.900 0.027 0.000 1.140 541 Y CA 0.122 58.235 58.100 0.021 0.000 1.261 541 Y CB -0.180 38.292 38.460 0.020 0.000 1.358 541 Y HN 0.009 nan 8.280 nan 0.000 0.513 542 A N 0.222 123.153 122.820 0.185 0.000 2.257 542 A HA 0.216 4.536 4.320 0.000 0.000 0.289 542 A C 0.673 178.309 177.584 0.086 0.000 1.095 542 A CA -0.129 51.987 52.037 0.130 0.000 0.836 542 A CB 0.113 19.198 19.000 0.141 0.000 1.111 542 A HN 0.286 nan 8.150 nan 0.000 0.497 543 D N -0.623 119.819 120.400 0.071 0.000 2.182 543 D HA -0.035 4.605 4.640 0.000 0.000 0.201 543 D C 0.368 176.690 176.300 0.037 0.000 0.986 543 D CA 1.849 55.869 54.000 0.033 0.000 0.847 543 D CB 0.019 40.824 40.800 0.009 0.000 0.942 543 D HN 0.445 nan 8.370 nan 0.000 0.467 544 I N -0.501 120.124 120.570 0.092 0.000 2.842 544 I HA 0.101 4.271 4.170 0.000 0.000 0.297 544 I C -1.486 174.752 176.117 0.202 0.000 1.380 544 I CA -0.782 60.593 61.300 0.125 0.000 1.018 544 I CB 1.870 39.922 38.000 0.087 0.000 1.311 544 I HN -0.329 nan 8.210 nan 0.000 0.439 545 N N 5.230 124.045 118.700 0.192 0.000 2.529 545 N HA 0.123 4.863 4.740 0.000 0.000 0.278 545 N C 0.369 176.034 175.510 0.258 0.000 1.146 545 N CA -0.160 53.000 53.050 0.184 0.000 0.980 545 N CB 1.582 40.139 38.487 0.116 0.000 1.124 545 N HN 0.658 nan 8.380 nan 0.000 0.458 546 Q N 1.579 121.448 119.800 0.115 0.000 2.084 546 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 546 Q C 0.277 176.154 176.000 -0.205 0.000 0.978 546 Q CA 1.262 56.936 55.803 -0.215 0.000 0.844 546 Q CB 0.147 28.778 28.738 -0.179 0.000 0.898 546 Q HN 0.756 nan 8.270 nan 0.000 0.426 547 I N -3.419 117.115 120.570 -0.060 0.000 3.002 547 I HA 0.470 4.640 4.170 0.000 0.000 0.310 547 I C -0.503 175.617 176.117 0.005 0.000 1.087 547 I CA -1.202 60.072 61.300 -0.045 0.000 1.017 547 I CB 2.090 40.057 38.000 -0.055 0.000 1.226 547 I HN -0.249 nan 8.210 nan 0.000 0.443 548 S N 1.119 116.819 115.700 -0.001 0.000 2.537 548 S HA 0.281 4.751 4.470 0.000 0.000 0.275 548 S C 0.956 175.547 174.600 -0.015 0.000 1.272 548 S CA 0.037 58.238 58.200 0.002 0.000 1.050 548 S CB 0.962 64.152 63.200 -0.017 0.000 0.961 548 S HN 0.875 nan 8.310 nan 0.000 0.496 549 S N 2.871 118.566 115.700 -0.007 0.000 2.524 549 S HA 0.011 4.481 4.470 0.000 0.000 0.216 549 S C 1.512 176.096 174.600 -0.026 0.000 0.987 549 S CA 0.675 58.866 58.200 -0.016 0.000 0.909 549 S CB -0.210 62.986 63.200 -0.005 0.000 0.781 549 S HN 0.793 nan 8.310 nan 0.000 0.521 550 S N 0.303 115.984 115.700 -0.032 0.000 2.527 550 S HA 0.325 4.795 4.470 0.000 0.000 0.227 550 S C 0.374 174.920 174.600 -0.090 0.000 1.059 550 S CA -0.123 58.049 58.200 -0.047 0.000 0.919 550 S CB -0.329 62.854 63.200 -0.028 0.000 0.805 550 S HN 0.237 nan 8.310 nan 0.000 0.500 551 V N 3.347 123.183 119.914 -0.131 0.000 2.498 551 V HA 0.382 4.502 4.120 0.000 0.000 0.279 551 V C 0.670 176.650 176.094 -0.191 0.000 1.048 551 V CA -0.450 61.701 62.300 -0.249 0.000 0.967 551 V CB 1.502 33.060 31.823 -0.441 0.000 0.988 551 V HN 0.293 nan 8.190 nan 0.000 0.473 552 K N 2.858 123.147 120.400 -0.185 0.000 2.367 552 K HA 0.261 4.581 4.320 0.000 0.000 0.194 552 K C 0.942 177.482 176.600 -0.100 0.000 1.027 552 K CA 0.325 56.538 56.287 -0.123 0.000 1.075 552 K CB 0.606 33.042 32.500 -0.108 0.000 0.845 552 K HN 0.681 nan 8.250 nan 0.000 0.529 553 A N 2.333 125.074 122.820 -0.130 0.000 3.037 553 A HA 0.106 4.426 4.320 0.000 0.000 0.272 553 A C 1.320 178.907 177.584 0.006 0.000 1.723 553 A CA -0.086 51.931 52.037 -0.033 0.000 1.413 553 A CB -0.510 18.487 19.000 -0.004 0.000 1.112 553 A HN 0.233 nan 8.150 nan 0.000 0.606 554 S N 0.269 115.976 115.700 0.011 0.000 2.453 554 S HA -0.120 4.350 4.470 0.000 0.000 0.231 554 S C 1.738 176.361 174.600 0.038 0.000 1.005 554 S CA 1.301 59.508 58.200 0.013 0.000 0.949 554 S CB -0.267 62.935 63.200 0.003 0.000 0.774 554 S HN 0.566 nan 8.310 nan 0.000 0.510 555 S N 2.273 118.021 115.700 0.080 0.000 2.382 555 S HA 0.108 4.578 4.470 0.000 0.000 0.228 555 S C 1.756 176.277 174.600 -0.131 0.000 1.027 555 S CA 1.260 59.492 58.200 0.053 0.000 0.991 555 S CB -0.474 62.873 63.200 0.245 0.000 0.823 555 S HN 0.532 nan 8.310 nan 0.000 0.469 556 I N 0.997 121.599 120.570 0.053 0.000 2.333 556 I HA -0.078 4.092 4.170 0.000 0.000 0.246 556 I C 2.178 178.358 176.117 0.106 0.000 1.106 556 I CA 0.774 62.139 61.300 0.108 0.000 1.411 556 I CB -0.579 37.636 38.000 0.358 0.000 1.082 556 I HN 0.148 nan 8.210 nan 0.000 0.420 557 V N 1.523 121.506 119.914 0.116 0.000 2.332 557 V HA -0.308 3.812 4.120 0.000 0.000 0.248 557 V C 2.823 178.983 176.094 0.110 0.000 1.055 557 V CA 2.087 64.459 62.300 0.121 0.000 1.038 557 V CB -1.020 30.840 31.823 0.062 0.000 0.651 557 V HN 0.488 nan 8.190 nan 0.000 0.450 558 A N -0.532 122.315 122.820 0.046 0.000 1.940 558 A HA -0.224 4.096 4.320 0.000 0.000 0.219 558 A C 2.479 180.104 177.584 0.069 0.000 1.176 558 A CA 2.343 54.407 52.037 0.045 0.000 0.631 558 A CB -0.660 18.337 19.000 -0.005 0.000 0.814 558 A HN 0.520 nan 8.150 nan 0.000 0.446 559 S N -0.298 115.387 115.700 -0.024 0.000 2.383 559 S HA -0.047 4.423 4.470 0.000 0.000 0.227 559 S C 1.791 176.528 174.600 0.228 0.000 1.026 559 S CA 1.254 59.497 58.200 0.072 0.000 0.981 559 S CB -0.419 62.714 63.200 -0.112 0.000 0.818 559 S HN 0.506 nan 8.310 nan 0.000 0.472 560 L N 0.080 121.414 121.223 0.186 0.000 2.079 560 L HA -0.133 4.207 4.340 0.000 0.000 0.210 560 L C 2.179 179.133 176.870 0.141 0.000 1.081 560 L CA 1.372 56.315 54.840 0.171 0.000 0.752 560 L CB -0.456 41.708 42.059 0.175 0.000 0.896 560 L HN 0.290 nan 8.230 nan 0.000 0.433 561 F N 0.446 120.434 119.950 0.062 0.000 2.075 561 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 561 F C 2.219 178.102 175.800 0.139 0.000 1.113 561 F CA 1.542 59.601 58.000 0.099 0.000 1.218 561 F CB -0.126 38.938 39.000 0.107 0.000 0.984 561 F HN -0.144 nan 8.300 nan 0.000 0.472 562 L N 0.439 121.776 121.223 0.189 0.000 2.079 562 L HA -0.265 4.075 4.340 0.000 0.000 0.210 562 L C 2.508 179.150 176.870 -0.380 0.000 1.081 562 L CA 1.877 56.714 54.840 -0.005 0.000 0.752 562 L CB -0.843 41.231 42.059 0.025 0.000 0.896 562 L HN 0.158 nan 8.230 nan 0.000 0.433 563 K N 0.154 120.295 120.400 -0.432 0.000 2.209 563 K HA -0.179 4.141 4.320 0.000 0.000 0.204 563 K C 1.800 178.154 176.600 -0.409 0.000 1.048 563 K CA 1.026 56.976 56.287 -0.562 0.000 0.940 563 K CB 0.121 32.547 32.500 -0.124 0.000 0.729 563 K HN 0.229 nan 8.250 nan 0.000 0.451 564 E N -0.302 119.644 120.200 -0.423 0.000 2.401 564 E HA -0.153 4.197 4.350 0.000 0.000 0.199 564 E C 0.628 176.714 176.600 -0.856 0.000 1.023 564 E CA 0.867 56.888 56.400 -0.632 0.000 0.859 564 E CB 0.026 29.223 29.700 -0.838 0.000 0.780 564 E HN 0.399 nan 8.360 nan 0.000 0.523 565 F N -0.401 119.303 119.950 -0.410 0.000 2.654 565 F HA 0.135 4.662 4.527 0.000 0.000 0.303 565 F C 0.361 175.982 175.800 -0.298 0.000 1.099 565 F CA -0.176 57.631 58.000 -0.321 0.000 1.270 565 F CB 0.966 39.786 39.000 -0.301 0.000 1.024 565 F HN -0.314 nan 8.300 nan 0.000 0.548 566 V N 0.277 120.035 119.914 -0.259 0.000 2.349 566 V HA 0.128 4.248 4.120 0.000 0.000 0.284 566 V C 0.436 176.442 176.094 -0.147 0.000 1.014 566 V CA -0.266 61.906 62.300 -0.214 0.000 0.826 566 V CB 1.169 32.785 31.823 -0.344 0.000 1.009 566 V HN 0.077 nan 8.190 nan 0.000 0.431 567 Q N 2.360 122.104 119.800 -0.094 0.000 2.089 567 Q HA 0.045 4.385 4.340 0.000 0.000 0.195 567 Q C 1.223 177.203 176.000 -0.034 0.000 0.963 567 Q CA 1.328 57.087 55.803 -0.074 0.000 0.834 567 Q CB -0.016 28.684 28.738 -0.064 0.000 0.906 567 Q HN 0.822 nan 8.270 nan 0.000 0.452 568 N N -0.359 118.336 118.700 -0.008 0.000 2.577 568 N HA 0.142 4.882 4.740 0.000 0.000 0.285 568 N C -1.732 173.801 175.510 0.039 0.000 1.658 568 N CA 0.103 53.161 53.050 0.014 0.000 0.865 568 N CB 1.179 39.666 38.487 0.001 0.000 1.419 568 N HN 0.166 nan 8.380 nan 0.000 0.495 569 T N -0.259 114.339 114.554 0.073 0.000 2.933 569 T HA 0.641 4.991 4.350 0.000 0.000 0.305 569 T C -0.421 174.398 174.700 0.197 0.000 1.092 569 T CA -0.573 61.593 62.100 0.110 0.000 1.008 569 T CB 1.806 70.737 68.868 0.105 0.000 1.102 569 T HN 0.252 nan 8.240 nan 0.000 0.469 570 A N 2.430 125.384 122.820 0.225 0.000 2.548 570 A HA 0.457 4.777 4.320 0.000 0.000 0.247 570 A C -0.717 177.101 177.584 0.390 0.000 1.067 570 A CA 0.032 52.252 52.037 0.305 0.000 0.757 570 A CB -0.314 18.911 19.000 0.375 0.000 0.996 570 A HN 0.855 nan 8.150 nan 0.000 0.504 571 W N 2.237 123.613 121.300 0.128 0.000 3.256 571 W HA 0.607 5.268 4.660 0.000 0.000 0.324 571 W C -0.704 175.864 176.519 0.082 0.000 1.196 571 W CA 0.081 57.491 57.345 0.109 0.000 1.206 571 W CB 1.223 30.747 29.460 0.105 0.000 1.385 571 W HN 0.984 nan 8.180 nan 0.000 0.522 572 A N 3.502 125.853 122.820 -0.782 0.000 2.515 572 A HA 0.721 5.041 4.320 0.000 0.000 0.296 572 A C -2.225 174.850 177.584 -0.848 0.000 1.094 572 A CA -0.671 50.800 52.037 -0.943 0.000 0.718 572 A CB 1.744 20.433 19.000 -0.517 0.000 1.307 572 A HN 1.000 nan 8.150 nan 0.000 0.408 573 H N 0.104 118.776 119.070 -0.664 0.000 2.782 573 H HA 0.694 5.250 4.556 0.000 0.000 0.347 573 H C -1.820 173.509 175.328 0.001 0.000 1.038 573 H CA -0.643 55.266 56.048 -0.232 0.000 1.255 573 H CB 0.868 30.577 29.762 -0.087 0.000 1.623 573 H HN 0.489 nan 8.280 nan 0.000 0.525 574 I N 4.421 124.775 120.570 -0.361 0.000 2.382 574 I HA 0.177 4.347 4.170 0.000 0.000 0.286 574 I C -0.543 175.391 176.117 -0.305 0.000 1.002 574 I CA -0.707 60.442 61.300 -0.253 0.000 1.135 574 I CB 1.441 39.386 38.000 -0.092 0.000 1.288 574 I HN 0.583 nan 8.210 nan 0.000 0.448 575 D N 7.712 127.979 120.400 -0.222 0.000 2.396 575 D HA 0.253 4.893 4.640 0.000 0.000 0.225 575 D C 0.587 176.868 176.300 -0.031 0.000 1.121 575 D CA -0.346 53.603 54.000 -0.085 0.000 0.853 575 D CB 1.087 41.943 40.800 0.093 0.000 1.043 575 D HN 0.575 nan 8.370 nan 0.000 0.500 576 I N 0.850 121.384 120.570 -0.060 0.000 3.891 576 I HA 0.336 4.506 4.170 0.000 0.000 0.331 576 I C 1.465 177.539 176.117 -0.073 0.000 1.406 576 I CA -0.511 60.705 61.300 -0.139 0.000 1.139 576 I CB 0.492 38.408 38.000 -0.140 0.000 1.056 576 I HN 0.188 nan 8.210 nan 0.000 0.399 577 A N 1.883 124.713 122.820 0.018 0.000 1.940 577 A HA -0.024 4.296 4.320 0.000 0.000 0.219 577 A C 2.288 180.022 177.584 0.250 0.000 1.176 577 A CA 1.889 54.008 52.037 0.136 0.000 0.631 577 A CB -1.152 17.946 19.000 0.163 0.000 0.814 577 A HN 0.564 nan 8.150 nan 0.000 0.446 578 G N -0.791 108.098 108.800 0.148 0.000 2.453 578 G HA2 0.061 4.021 3.960 0.000 0.000 0.215 578 G HA3 0.061 4.021 3.960 0.000 0.000 0.215 578 G C 1.419 176.418 174.900 0.165 0.000 1.147 578 G CA 1.372 46.574 45.100 0.170 0.000 0.802 578 G HN 0.990 nan 8.290 nan 0.000 0.535 579 V N -2.074 117.834 119.914 -0.010 0.000 3.471 579 V HA 0.179 4.299 4.120 0.000 0.000 0.258 579 V C 2.430 178.500 176.094 -0.039 0.000 1.192 579 V CA 1.582 63.803 62.300 -0.132 0.000 1.116 579 V CB 0.268 31.698 31.823 -0.655 0.000 0.792 579 V HN 0.256 nan 8.190 nan 0.000 0.459 580 S N -0.547 115.195 115.700 0.069 0.000 2.383 580 S HA -0.102 4.368 4.470 0.000 0.000 0.227 580 S C 0.682 175.445 174.600 0.271 0.000 1.026 580 S CA 0.421 58.721 58.200 0.166 0.000 0.981 580 S CB -0.245 63.037 63.200 0.137 0.000 0.818 580 S HN 0.797 nan 8.310 nan 0.000 0.472 581 W N 2.777 124.104 121.300 0.044 0.000 2.417 581 W HA 0.430 5.090 4.660 0.000 0.000 0.317 581 W C -0.551 175.732 176.519 -0.394 0.000 1.121 581 W CA -0.902 56.284 57.345 -0.265 0.000 1.208 581 W CB 0.861 29.905 29.460 -0.693 0.000 1.253 581 W HN 0.146 nan 8.180 nan 0.000 0.533 582 N N 5.141 123.447 118.700 -0.656 0.000 2.469 582 N HA 0.080 4.820 4.740 0.000 0.000 0.239 582 N C 0.396 175.685 175.510 -0.368 0.000 1.053 582 N CA -0.121 52.722 53.050 -0.345 0.000 0.937 582 N CB 0.018 38.350 38.487 -0.258 0.000 1.163 582 N HN 0.285 nan 8.380 nan 0.000 0.509 583 F N 2.267 122.274 119.950 0.096 0.000 2.234 583 F HA 0.024 4.551 4.527 0.000 0.000 0.299 583 F C 2.143 178.001 175.800 0.097 0.000 1.087 583 F CA 0.817 58.940 58.000 0.204 0.000 1.340 583 F CB 0.233 39.335 39.000 0.171 0.000 1.031 583 F HN 0.401 nan 8.300 nan 0.000 0.500 584 K N 0.084 120.610 120.400 0.210 0.000 2.025 584 K HA -0.075 4.245 4.320 0.000 0.000 0.207 584 K C 2.081 178.721 176.600 0.066 0.000 1.049 584 K CA 1.312 57.673 56.287 0.124 0.000 0.933 584 K CB -0.352 32.206 32.500 0.097 0.000 0.714 584 K HN 0.212 nan 8.250 nan 0.000 0.438 585 A N 0.549 123.372 122.820 0.006 0.000 2.251 585 A HA 0.051 4.371 4.320 0.000 0.000 0.209 585 A C 0.085 177.623 177.584 -0.076 0.000 1.187 585 A CA 0.026 52.045 52.037 -0.030 0.000 0.823 585 A CB -0.114 18.863 19.000 -0.038 0.000 0.846 585 A HN 0.335 nan 8.150 nan 0.000 0.486 586 R N -0.954 119.497 120.500 -0.082 0.000 3.422 586 R HA -0.182 4.158 4.340 0.000 0.000 0.267 586 R C -0.524 175.607 176.300 -0.281 0.000 1.074 586 R CA 1.409 57.517 56.100 0.014 0.000 0.718 586 R CB -2.227 28.152 30.300 0.131 0.000 1.157 586 R HN 0.850 nan 8.270 nan 0.000 0.440 587 K N -2.099 117.738 120.400 -0.938 0.000 2.579 587 K HA 0.591 4.911 4.320 0.000 0.000 0.284 587 K C -3.253 172.478 176.600 -1.449 0.000 0.990 587 K CA -2.229 53.403 56.287 -1.092 0.000 0.880 587 K CB 2.478 34.735 32.500 -0.405 0.000 1.488 587 K HN -0.307 nan 8.250 nan 0.000 0.425 588 P HA 0.133 nan 4.420 nan 0.000 0.272 588 P C -0.394 176.818 177.300 -0.146 0.000 1.240 588 P CA -0.474 62.387 63.100 -0.398 0.000 0.791 588 P CB 0.571 32.241 31.700 -0.051 0.000 0.978 589 K N 0.404 120.776 120.400 -0.046 0.000 2.356 589 K HA 0.123 4.443 4.320 0.000 0.000 0.195 589 K C 1.057 177.586 176.600 -0.119 0.000 1.037 589 K CA 0.647 56.919 56.287 -0.026 0.000 1.014 589 K CB -0.406 32.142 32.500 0.081 0.000 0.815 589 K HN 0.819 nan 8.250 nan 0.000 0.507 590 G N 2.616 111.403 108.800 -0.022 0.000 2.273 590 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 590 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 590 G C -0.146 174.735 174.900 -0.030 0.000 1.047 590 G CA -0.087 44.981 45.100 -0.053 0.000 0.869 590 G HN 0.353 nan 8.290 nan 0.000 0.502 591 F N 0.440 120.338 119.950 -0.086 0.000 2.538 591 F HA 0.420 4.947 4.527 0.000 0.000 0.371 591 F C 1.526 177.290 175.800 -0.059 0.000 1.087 591 F CA 1.732 59.693 58.000 -0.065 0.000 1.250 591 F CB 0.759 39.746 39.000 -0.022 0.000 1.110 591 F HN 0.858 nan 8.300 nan 0.000 0.570 592 G N 3.199 111.763 108.800 -0.393 0.000 2.339 592 G HA2 -0.284 3.676 3.960 0.000 0.000 0.209 592 G HA3 -0.284 3.676 3.960 0.000 0.000 0.209 592 G C 0.783 175.586 174.900 -0.162 0.000 1.015 592 G CA -0.025 44.971 45.100 -0.174 0.000 0.635 592 G HN 0.653 nan 8.290 nan 0.000 0.499 593 V N 1.518 121.340 119.914 -0.152 0.000 2.255 593 V HA -0.205 3.915 4.120 0.000 0.000 0.247 593 V C 2.864 178.816 176.094 -0.237 0.000 1.051 593 V CA 2.956 65.176 62.300 -0.133 0.000 1.018 593 V CB -0.610 31.145 31.823 -0.114 0.000 0.641 593 V HN 0.493 nan 8.190 nan 0.000 0.445 594 R N -0.616 119.683 120.500 -0.335 0.000 2.092 594 R HA -0.091 4.249 4.340 0.000 0.000 0.231 594 R C 2.224 178.344 176.300 -0.300 0.000 1.119 594 R CA 1.320 57.135 56.100 -0.475 0.000 0.970 594 R CB -0.540 29.539 30.300 -0.369 0.000 0.864 594 R HN 0.425 nan 8.270 nan 0.000 0.440 595 L N 1.166 122.237 121.223 -0.253 0.000 1.989 595 L HA -0.167 4.173 4.340 0.000 0.000 0.211 595 L C 1.891 178.720 176.870 -0.069 0.000 1.071 595 L CA 1.775 56.511 54.840 -0.173 0.000 0.749 595 L CB -0.396 41.524 42.059 -0.231 0.000 0.890 595 L HN 0.126 nan 8.230 nan 0.000 0.431 596 L N -1.146 120.042 121.223 -0.059 0.000 2.056 596 L HA -0.185 4.155 4.340 0.000 0.000 0.207 596 L C 2.369 179.306 176.870 0.111 0.000 1.078 596 L CA 1.675 56.547 54.840 0.054 0.000 0.749 596 L CB -1.124 40.969 42.059 0.058 0.000 0.901 596 L HN 0.314 nan 8.230 nan 0.000 0.433 597 T N -1.023 113.526 114.554 -0.009 0.000 2.746 597 T HA -0.156 4.194 4.350 0.000 0.000 0.267 597 T C 1.798 176.528 174.700 0.050 0.000 1.039 597 T CA 1.083 63.177 62.100 -0.010 0.000 1.142 597 T CB -0.126 68.638 68.868 -0.175 0.000 0.866 597 T HN 0.271 nan 8.240 nan 0.000 0.444 598 E N 0.546 120.770 120.200 0.039 0.000 2.110 598 E HA -0.063 4.287 4.350 0.000 0.000 0.193 598 E C 1.870 178.527 176.600 0.095 0.000 0.988 598 E CA 0.694 57.152 56.400 0.097 0.000 0.804 598 E CB -0.384 29.366 29.700 0.084 0.000 0.745 598 E HN 0.553 nan 8.360 nan 0.000 0.458 599 F N 1.280 121.205 119.950 -0.042 0.000 2.102 599 F HA -0.200 4.327 4.527 0.000 0.000 0.298 599 F C 2.175 177.962 175.800 -0.023 0.000 1.105 599 F CA 1.052 59.019 58.000 -0.055 0.000 1.239 599 F CB -0.289 38.661 39.000 -0.083 0.000 0.991 599 F HN -0.216 nan 8.300 nan 0.000 0.474 600 V N 0.091 119.946 119.914 -0.098 0.000 2.358 600 V HA -0.253 3.867 4.120 0.000 0.000 0.246 600 V C 2.375 178.387 176.094 -0.138 0.000 1.047 600 V CA 1.489 63.680 62.300 -0.181 0.000 1.035 600 V CB -0.654 31.162 31.823 -0.010 0.000 0.658 600 V HN 0.291 nan 8.190 nan 0.000 0.452 601 L N 1.132 122.324 121.223 -0.051 0.000 2.056 601 L HA -0.114 4.226 4.340 0.000 0.000 0.207 601 L C 2.651 179.496 176.870 -0.042 0.000 1.078 601 L CA 2.444 57.272 54.840 -0.020 0.000 0.749 601 L CB -1.641 40.446 42.059 0.046 0.000 0.901 601 L HN 0.551 nan 8.230 nan 0.000 0.433 602 N N -1.224 117.441 118.700 -0.059 0.000 2.166 602 N HA -0.144 4.596 4.740 0.000 0.000 0.186 602 N C 1.161 176.610 175.510 -0.101 0.000 1.019 602 N CA 1.264 54.276 53.050 -0.063 0.000 0.856 602 N CB -0.703 37.757 38.487 -0.045 0.000 0.993 602 N HN 0.384 nan 8.380 nan 0.000 0.426 603 D N 0.000 120.284 120.400 -0.193 0.000 6.856 603 D HA 0.000 4.640 4.640 0.000 0.000 0.175 603 D CA 0.000 53.894 54.000 -0.178 0.000 0.868 603 D CB 0.000 40.635 40.800 -0.275 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683