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 3kr4_1_K DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE XXENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXEYIK 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 0.061 0.000 1.055 86 S CA 0.000 58.240 58.200 0.066 0.000 1.107 86 S CB 0.000 63.239 63.200 0.064 0.000 0.593 87 E N 3.037 123.271 120.200 0.058 0.000 2.299 87 E HA 0.273 4.623 4.350 0.000 0.000 0.272 87 E C -0.883 175.760 176.600 0.072 0.000 1.043 87 E CA -0.014 56.420 56.400 0.056 0.000 0.895 87 E CB 0.659 30.387 29.700 0.046 0.000 1.011 87 E HN 0.138 nan 8.360 nan 0.000 0.432 88 V N 8.542 128.501 119.914 0.075 0.000 2.439 88 V HA 0.132 4.253 4.120 0.000 0.000 0.271 88 V C -1.677 174.487 176.094 0.116 0.000 1.040 88 V CA -1.240 61.127 62.300 0.112 0.000 1.002 88 V CB 0.416 32.290 31.823 0.085 0.000 1.000 88 V HN 0.735 nan 8.190 nan 0.000 0.477 89 P HA 0.216 nan 4.420 nan 0.000 0.271 89 P C -0.795 176.539 177.300 0.058 0.000 1.218 89 P CA -0.266 62.868 63.100 0.058 0.000 0.780 89 P CB 0.887 32.579 31.700 -0.014 0.000 0.901 90 Q N 0.424 120.229 119.800 0.008 0.000 2.377 90 Q HA 0.319 4.659 4.340 0.000 0.000 0.271 90 Q C 0.754 176.733 176.000 -0.035 0.000 1.077 90 Q CA -1.000 54.802 55.803 -0.002 0.000 0.820 90 Q CB 2.356 31.093 28.738 -0.002 0.000 1.347 90 Q HN 0.080 nan 8.270 nan 0.000 0.444 91 V N 0.519 120.408 119.914 -0.042 0.000 2.426 91 V HA 0.010 4.130 4.120 0.000 0.000 0.242 91 V C 0.636 176.709 176.094 -0.035 0.000 1.036 91 V CA 0.714 62.984 62.300 -0.049 0.000 1.044 91 V CB 0.478 32.267 31.823 -0.056 0.000 0.688 91 V HN 0.638 nan 8.190 nan 0.000 0.462 92 V N -2.241 117.654 119.914 -0.031 0.000 3.046 92 V HA 0.577 4.697 4.120 0.000 0.000 0.316 92 V C 1.161 177.242 176.094 -0.022 0.000 1.104 92 V CA 0.109 62.394 62.300 -0.025 0.000 1.006 92 V CB 1.408 33.215 31.823 -0.025 0.000 1.058 92 V HN 0.247 nan 8.190 nan 0.000 0.440 93 S N 1.123 116.813 115.700 -0.017 0.000 2.474 93 S HA -0.008 4.462 4.470 0.000 0.000 0.235 93 S C 1.312 175.902 174.600 -0.017 0.000 0.997 93 S CA 1.283 59.475 58.200 -0.013 0.000 0.949 93 S CB -0.772 62.423 63.200 -0.008 0.000 0.766 93 S HN 0.737 nan 8.310 nan 0.000 0.517 94 L N 0.945 122.155 121.223 -0.022 0.000 2.554 94 L HA 0.220 4.560 4.340 0.000 0.000 0.226 94 L C 0.013 176.849 176.870 -0.056 0.000 1.137 94 L CA -0.053 54.771 54.840 -0.027 0.000 0.863 94 L CB -0.453 41.595 42.059 -0.019 0.000 0.985 94 L HN 0.151 nan 8.230 nan 0.000 0.451 95 D N 2.173 122.536 120.400 -0.061 0.000 2.417 95 D HA 0.130 4.770 4.640 0.000 0.000 0.250 95 D C -2.022 174.201 176.300 -0.129 0.000 1.166 95 D CA -1.160 52.781 54.000 -0.098 0.000 0.881 95 D CB 0.848 41.616 40.800 -0.054 0.000 1.164 95 D HN -0.031 nan 8.370 nan 0.000 0.467 96 P HA 0.060 nan 4.420 nan 0.000 0.272 96 P C 0.474 177.698 177.300 -0.126 0.000 1.223 96 P CA -0.126 62.808 63.100 -0.277 0.000 0.784 96 P CB 0.554 31.775 31.700 -0.797 0.000 0.923 97 T N -3.290 111.243 114.554 -0.036 0.000 3.091 97 T HA 0.329 4.679 4.350 0.000 0.000 0.277 97 T C 0.344 175.065 174.700 0.035 0.000 0.996 97 T CA -0.178 61.926 62.100 0.008 0.000 0.897 97 T CB -0.422 68.457 68.868 0.020 0.000 1.109 97 T HN 0.583 nan 8.240 nan 0.000 0.534 98 S N 0.419 116.157 115.700 0.064 0.000 2.615 98 S HA 0.685 5.155 4.470 0.000 0.000 0.269 98 S C -1.386 173.320 174.600 0.176 0.000 1.161 98 S CA -1.185 57.070 58.200 0.092 0.000 0.817 98 S CB 0.758 64.005 63.200 0.079 0.000 1.131 98 S HN 0.279 nan 8.310 nan 0.000 0.467 99 I N 2.619 123.271 120.570 0.137 0.000 2.325 99 I HA 0.371 4.541 4.170 0.000 0.000 0.291 99 I C -2.121 174.022 176.117 0.043 0.000 1.019 99 I CA -2.108 59.277 61.300 0.141 0.000 1.302 99 I CB 1.153 39.188 38.000 0.058 0.000 1.401 99 I HN 0.496 nan 8.210 nan 0.000 0.485 100 P HA 0.254 nan 4.420 nan 0.000 0.271 100 P C -0.871 176.316 177.300 -0.189 0.000 1.216 100 P CA 0.043 63.068 63.100 -0.125 0.000 0.771 100 P CB 0.976 32.512 31.700 -0.274 0.000 0.864 101 I N 2.304 122.767 120.570 -0.177 0.000 2.498 101 I HA 0.273 4.443 4.170 0.000 0.000 0.290 101 I C 0.310 176.246 176.117 -0.302 0.000 1.032 101 I CA -0.894 60.223 61.300 -0.305 0.000 1.073 101 I CB 1.885 39.614 38.000 -0.452 0.000 1.251 101 I HN 0.360 nan 8.210 nan 0.000 0.426 102 E N 5.138 125.211 120.200 -0.212 0.000 2.174 102 E HA 0.344 4.694 4.350 0.000 0.000 0.282 102 E C -0.642 175.949 176.600 -0.016 0.000 0.992 102 E CA -0.327 56.039 56.400 -0.058 0.000 0.803 102 E CB 1.300 31.037 29.700 0.061 0.000 1.090 102 E HN 0.443 nan 8.360 nan 0.000 0.396 103 Y N 0.770 121.118 120.300 0.080 0.000 2.422 103 Y HA 0.090 4.640 4.550 0.000 0.000 0.291 103 Y C 0.693 176.368 175.900 -0.376 0.000 1.144 103 Y CA -0.301 57.708 58.100 -0.153 0.000 1.208 103 Y CB 0.519 38.850 38.460 -0.215 0.000 1.195 103 Y HN 0.377 nan 8.280 nan 0.000 0.535 104 N N 1.927 120.593 118.700 -0.056 0.000 2.415 104 N HA 0.096 4.836 4.740 0.000 0.000 0.246 104 N C -0.187 175.322 175.510 -0.001 0.000 1.078 104 N CA 0.247 53.215 53.050 -0.136 0.000 0.942 104 N CB 0.925 39.351 38.487 -0.102 0.000 1.140 104 N HN 0.234 nan 8.380 nan 0.000 0.501 105 T N -0.958 113.694 114.554 0.164 0.000 2.952 105 T HA 0.433 4.783 4.350 0.000 0.000 0.286 105 T C -1.878 172.755 174.700 -0.113 0.000 1.024 105 T CA -1.942 60.192 62.100 0.057 0.000 1.029 105 T CB 2.270 71.216 68.868 0.130 0.000 1.094 105 T HN -0.003 nan 8.240 nan 0.000 0.515 106 P HA -0.005 nan 4.420 nan 0.000 0.220 106 P C 1.564 178.557 177.300 -0.511 0.000 1.148 106 P CA 0.437 63.210 63.100 -0.546 0.000 0.803 106 P CB -0.100 30.874 31.700 -1.210 0.000 0.782 107 I N -1.027 119.184 120.570 -0.599 0.000 2.286 107 I HA -0.222 3.948 4.170 0.000 0.000 0.248 107 I C 1.877 177.609 176.117 -0.642 0.000 1.115 107 I CA 1.691 62.553 61.300 -0.729 0.000 1.392 107 I CB -1.887 35.414 38.000 -1.164 0.000 1.065 107 I HN 0.163 nan 8.210 nan 0.000 0.418 108 H N 0.557 119.442 119.070 -0.310 0.000 2.521 108 H HA -0.071 4.485 4.556 0.000 0.000 0.286 108 H C 1.112 176.321 175.328 -0.198 0.000 1.034 108 H CA 1.044 56.963 56.048 -0.214 0.000 1.278 108 H CB -0.010 29.669 29.762 -0.138 0.000 1.386 108 H HN 0.307 nan 8.280 nan 0.000 0.567 109 D N 0.121 120.444 120.400 -0.129 0.000 2.339 109 D HA 0.075 4.715 4.640 0.000 0.000 0.217 109 D C 0.140 176.343 176.300 -0.161 0.000 1.050 109 D CA 0.156 54.083 54.000 -0.122 0.000 0.856 109 D CB 0.362 41.094 40.800 -0.114 0.000 0.922 109 D HN 0.364 nan 8.370 nan 0.000 0.518 110 I N 1.226 121.676 120.570 -0.201 0.000 2.396 110 I HA -0.020 4.150 4.170 0.000 0.000 0.289 110 I C 0.625 176.662 176.117 -0.132 0.000 1.056 110 I CA -0.202 60.995 61.300 -0.171 0.000 1.365 110 I CB 0.664 38.573 38.000 -0.151 0.000 1.407 110 I HN -0.433 nan 8.210 nan 0.000 0.509 111 K N 5.439 125.754 120.400 -0.142 0.000 2.312 111 K HA 0.346 4.666 4.320 0.000 0.000 0.287 111 K C -0.429 176.201 176.600 0.050 0.000 1.062 111 K CA -0.440 55.822 56.287 -0.041 0.000 0.934 111 K CB 1.224 33.715 32.500 -0.016 0.000 1.027 111 K HN 0.398 nan 8.250 nan 0.000 0.478 112 V N 4.696 124.642 119.914 0.054 0.000 2.384 112 V HA 0.373 4.493 4.120 0.000 0.000 0.287 112 V C -0.264 175.833 176.094 0.004 0.000 1.020 112 V CA -0.823 61.520 62.300 0.071 0.000 0.850 112 V CB 1.648 33.543 31.823 0.121 0.000 0.987 112 V HN 0.690 nan 8.190 nan 0.000 0.436 113 Q N 3.295 123.048 119.800 -0.077 0.000 2.337 113 Q HA 0.659 4.999 4.340 0.000 0.000 0.266 113 Q C -1.079 174.581 176.000 -0.567 0.000 1.023 113 Q CA -0.584 55.023 55.803 -0.327 0.000 0.829 113 Q CB 2.866 31.351 28.738 -0.421 0.000 1.306 113 Q HN 0.528 nan 8.270 nan 0.000 0.449 114 V N 3.256 122.813 119.914 -0.596 0.000 2.448 114 V HA 0.488 4.608 4.120 0.000 0.000 0.295 114 V C -1.081 174.628 176.094 -0.641 0.000 1.025 114 V CA -0.725 61.282 62.300 -0.488 0.000 0.859 114 V CB 0.895 32.606 31.823 -0.188 0.000 0.988 114 V HN 0.612 nan 8.190 nan 0.000 0.431 115 Y N 1.221 121.344 120.300 -0.294 0.000 2.509 115 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 115 Y C 0.335 176.140 175.900 -0.158 0.000 1.038 115 Y CA -0.939 56.975 58.100 -0.310 0.000 1.089 115 Y CB 1.364 39.427 38.460 -0.662 0.000 1.241 115 Y HN 0.528 nan 8.280 nan 0.000 0.468 116 D N 1.667 122.147 120.400 0.134 0.000 2.345 116 D HA 0.074 4.714 4.640 0.000 0.000 0.247 116 D C 0.724 177.184 176.300 0.267 0.000 1.108 116 D CA 0.253 54.337 54.000 0.141 0.000 0.894 116 D CB 1.382 42.241 40.800 0.097 0.000 1.203 116 D HN 0.731 nan 8.370 nan 0.000 0.430 117 I N 2.601 123.322 120.570 0.251 0.000 2.493 117 I HA -0.141 4.030 4.170 0.000 0.000 0.254 117 I C 0.748 176.967 176.117 0.170 0.000 1.160 117 I CA 0.686 62.151 61.300 0.275 0.000 1.445 117 I CB 0.129 38.250 38.000 0.202 0.000 1.086 117 I HN 0.203 nan 8.210 nan 0.000 0.433 118 K N 0.759 121.237 120.400 0.129 0.000 2.448 118 K HA 0.214 4.534 4.320 0.000 0.000 0.278 118 K C 0.908 177.564 176.600 0.093 0.000 1.009 118 K CA 0.733 57.074 56.287 0.090 0.000 0.995 118 K CB 0.296 32.837 32.500 0.068 0.000 0.917 118 K HN 0.394 nan 8.250 nan 0.000 0.481 119 G N 1.197 110.037 108.800 0.067 0.000 2.234 119 G HA2 -0.143 3.817 3.960 0.000 0.000 0.235 119 G HA3 -0.143 3.817 3.960 0.000 0.000 0.235 119 G C 0.454 175.385 174.900 0.051 0.000 0.997 119 G CA -0.050 45.086 45.100 0.059 0.000 0.623 119 G HN 1.278 nan 8.290 nan 0.000 0.514 120 G N -1.835 106.996 108.800 0.053 0.000 2.662 120 G HA2 0.260 4.220 3.960 0.000 0.000 0.686 120 G HA3 0.260 4.220 3.960 0.000 0.000 0.686 120 G C -0.108 174.745 174.900 -0.078 0.000 1.271 120 G CA 0.016 45.114 45.100 -0.003 0.000 0.816 120 G HN 1.588 nan 8.290 nan 0.000 0.608 121 C N 1.392 120.544 119.300 -0.246 0.000 2.341 121 C HA 0.678 5.139 4.460 0.000 0.000 0.338 121 C C 0.360 175.194 174.990 -0.260 0.000 1.257 121 C CA -1.259 57.392 59.018 -0.612 0.000 1.883 121 C CB 0.805 28.031 27.740 -0.857 0.000 2.334 121 C HN 0.701 nan 8.230 nan 0.000 0.524 122 N N 1.186 119.797 118.700 -0.149 0.000 2.479 122 N HA 0.479 5.219 4.740 0.000 0.000 0.285 122 N C -0.921 174.572 175.510 -0.028 0.000 1.075 122 N CA -0.186 52.836 53.050 -0.046 0.000 0.967 122 N CB 1.669 40.146 38.487 -0.018 0.000 1.137 122 N HN 0.453 nan 8.380 nan 0.000 0.472 123 V N 2.800 122.710 119.914 -0.006 0.000 2.340 123 V HA 0.244 4.364 4.120 0.000 0.000 0.277 123 V C 0.574 176.682 176.094 0.024 0.000 1.017 123 V CA -0.401 61.907 62.300 0.013 0.000 0.820 123 V CB 1.160 33.002 31.823 0.032 0.000 1.028 123 V HN 0.621 nan 8.190 nan 0.000 0.436 124 E N 3.017 123.232 120.200 0.025 0.000 2.421 124 E HA 0.196 4.546 4.350 0.000 0.000 0.209 124 E C 0.362 176.985 176.600 0.037 0.000 0.871 124 E CA 0.259 56.675 56.400 0.027 0.000 1.064 124 E CB 1.545 31.254 29.700 0.014 0.000 1.075 124 E HN 0.922 nan 8.360 nan 0.000 0.513 125 E N -0.753 119.468 120.200 0.035 0.000 2.447 125 E HA 0.473 4.823 4.350 0.000 0.000 0.279 125 E C 0.491 177.114 176.600 0.038 0.000 1.053 125 E CA -0.622 55.804 56.400 0.044 0.000 0.840 125 E CB 1.117 30.840 29.700 0.039 0.000 1.409 125 E HN -0.008 nan 8.360 nan 0.000 0.461 126 G N 0.246 109.076 108.800 0.050 0.000 2.614 126 G HA2 -0.273 3.687 3.960 0.000 0.000 0.303 126 G HA3 -0.273 3.687 3.960 0.000 0.000 0.303 126 G C -0.653 174.231 174.900 -0.027 0.000 1.270 126 G CA 0.673 45.795 45.100 0.037 0.000 0.988 126 G HN 0.855 nan 8.290 nan 0.000 0.551 127 L N 0.250 121.444 121.223 -0.049 0.000 2.362 127 L HA 0.783 5.123 4.340 0.000 0.000 0.275 127 L C 0.013 176.833 176.870 -0.082 0.000 0.998 127 L CA -0.096 54.676 54.840 -0.113 0.000 0.820 127 L CB 2.303 44.263 42.059 -0.165 0.000 1.270 127 L HN 0.720 nan 8.230 nan 0.000 0.415 128 T N 6.338 120.841 114.554 -0.084 0.000 2.791 128 T HA 0.600 4.950 4.350 0.000 0.000 0.288 128 T C -0.496 174.137 174.700 -0.112 0.000 0.999 128 T CA -0.257 61.779 62.100 -0.106 0.000 0.952 128 T CB 0.785 69.592 68.868 -0.101 0.000 0.938 128 T HN 0.316 nan 8.240 nan 0.000 0.444 129 I N 3.669 124.133 120.570 -0.176 0.000 2.378 129 I HA 0.437 4.607 4.170 0.000 0.000 0.291 129 I C -0.618 175.366 176.117 -0.221 0.000 0.992 129 I CA -1.066 60.170 61.300 -0.107 0.000 1.154 129 I CB 1.251 39.183 38.000 -0.114 0.000 1.315 129 I HN 0.564 nan 8.210 nan 0.000 0.448 130 F N 5.776 125.741 119.950 0.025 0.000 2.410 130 F HA 0.395 4.922 4.527 0.000 0.000 0.349 130 F C 0.426 176.218 175.800 -0.014 0.000 1.117 130 F CA -0.530 57.474 58.000 0.007 0.000 1.104 130 F CB 0.956 39.987 39.000 0.052 0.000 1.122 130 F HN 0.124 nan 8.300 nan 0.000 0.483 131 L N 5.354 126.574 121.223 -0.005 0.000 2.261 131 L HA 0.552 4.892 4.340 0.000 0.000 0.289 131 L C -0.290 176.601 176.870 0.036 0.000 1.059 131 L CA -0.674 54.117 54.840 -0.081 0.000 0.816 131 L CB 0.798 42.609 42.059 -0.413 0.000 1.191 131 L HN 0.448 nan 8.230 nan 0.000 0.431 132 V N 3.852 123.828 119.914 0.103 0.000 2.876 132 V HA 0.684 4.804 4.120 0.000 0.000 0.312 132 V C -1.042 175.093 176.094 0.068 0.000 1.085 132 V CA -0.433 61.915 62.300 0.081 0.000 0.945 132 V CB 2.378 34.232 31.823 0.051 0.000 1.017 132 V HN 0.907 nan 8.190 nan 0.000 0.428 133 N N 3.107 121.832 118.700 0.042 0.000 2.701 133 N HA 0.542 5.282 4.740 0.000 0.000 0.290 133 N C -1.358 174.162 175.510 0.017 0.000 1.338 133 N CA -0.774 52.300 53.050 0.040 0.000 0.799 133 N CB 1.524 40.039 38.487 0.048 0.000 1.491 133 N HN 0.642 nan 8.380 nan 0.000 0.540 134 N N -0.435 118.276 118.700 0.018 0.000 2.653 134 N HA 0.441 5.181 4.740 0.000 0.000 0.261 134 N C -2.972 172.546 175.510 0.013 0.000 1.216 134 N CA -0.904 52.149 53.050 0.005 0.000 0.784 134 N CB 1.219 39.701 38.487 -0.007 0.000 1.327 134 N HN 0.432 nan 8.380 nan 0.000 0.539 139 N N 0.205 118.924 118.700 0.031 0.000 2.693 139 N HA -0.184 4.557 4.740 0.000 0.000 0.249 139 N C 0.153 175.678 175.510 0.024 0.000 1.119 139 N CA 1.422 54.494 53.050 0.037 0.000 0.717 139 N CB -1.198 37.312 38.487 0.037 0.000 1.071 139 N HN 0.584 nan 8.380 nan 0.000 0.555 140 G N 0.125 108.933 108.800 0.012 0.000 2.651 140 G HA2 0.397 4.357 3.960 0.000 0.000 0.260 140 G HA3 0.397 4.357 3.960 0.000 0.000 0.260 140 G C -2.135 172.752 174.900 -0.021 0.000 1.216 140 G CA -0.652 44.443 45.100 -0.007 0.000 0.913 140 G HN 0.097 nan 8.290 nan 0.000 0.535 141 P HA 0.179 nan 4.420 nan 0.000 0.274 141 P C -0.190 177.044 177.300 -0.109 0.000 1.237 141 P CA -0.329 62.722 63.100 -0.080 0.000 0.793 141 P CB 1.134 32.776 31.700 -0.096 0.000 0.977 142 V N 2.614 122.427 119.914 -0.169 0.000 2.530 142 V HA 0.204 4.324 4.120 0.000 0.000 0.282 142 V C 0.734 176.706 176.094 -0.202 0.000 1.048 142 V CA 0.392 62.545 62.300 -0.246 0.000 0.997 142 V CB 0.088 31.626 31.823 -0.474 0.000 0.987 142 V HN 0.574 nan 8.190 nan 0.000 0.477 143 K N 4.961 125.256 120.400 -0.176 0.000 2.535 143 K HA 0.508 4.828 4.320 0.000 0.000 0.250 143 K C -1.460 175.037 176.600 -0.172 0.000 0.948 143 K CA -0.717 55.471 56.287 -0.166 0.000 0.796 143 K CB 1.430 33.858 32.500 -0.120 0.000 1.216 143 K HN 0.464 nan 8.250 nan 0.000 0.432 144 I N 3.521 123.955 120.570 -0.226 0.000 2.331 144 I HA 0.124 4.294 4.170 0.000 0.000 0.292 144 I C 0.832 176.843 176.117 -0.176 0.000 0.998 144 I CA -0.006 61.127 61.300 -0.279 0.000 1.267 144 I CB 1.390 39.075 38.000 -0.525 0.000 1.386 144 I HN 0.728 nan 8.210 nan 0.000 0.476 145 S N 3.233 118.874 115.700 -0.098 0.000 2.439 145 S HA 0.038 4.508 4.470 0.000 0.000 0.224 145 S C 0.968 175.556 174.600 -0.020 0.000 1.029 145 S CA 0.078 58.251 58.200 -0.044 0.000 0.946 145 S CB 0.219 63.417 63.200 -0.003 0.000 0.797 145 S HN 0.688 nan 8.310 nan 0.000 0.504 146 S N 2.486 118.194 115.700 0.014 0.000 2.549 146 S HA 0.455 4.925 4.470 0.000 0.000 0.279 146 S C 0.306 174.917 174.600 0.017 0.000 1.321 146 S CA -0.471 57.763 58.200 0.058 0.000 1.054 146 S CB 0.673 63.976 63.200 0.172 0.000 0.899 146 S HN 0.561 nan 8.310 nan 0.000 0.497 147 K N 1.699 122.106 120.400 0.012 0.000 2.382 147 K HA 0.473 4.793 4.320 0.000 0.000 0.275 147 K C -0.452 176.150 176.600 0.004 0.000 1.009 147 K CA -0.381 55.906 56.287 0.000 0.000 0.970 147 K CB 0.226 32.727 32.500 0.001 0.000 0.934 147 K HN 0.504 nan 8.250 nan 0.000 0.479 148 V N 3.048 122.967 119.914 0.009 0.000 2.487 148 V HA 0.214 4.334 4.120 0.000 0.000 0.298 148 V C -0.121 175.976 176.094 0.006 0.000 1.028 148 V CA -1.029 61.280 62.300 0.016 0.000 0.860 148 V CB 1.871 33.740 31.823 0.078 0.000 0.991 148 V HN 0.952 nan 8.190 nan 0.000 0.427 149 N N 3.463 122.157 118.700 -0.009 0.000 2.509 149 N HA 0.089 4.830 4.740 0.000 0.000 0.239 149 N C -0.299 175.216 175.510 0.008 0.000 1.215 149 N CA 0.247 53.296 53.050 -0.002 0.000 0.882 149 N CB 0.057 38.539 38.487 -0.009 0.000 1.189 149 N HN 0.705 nan 8.380 nan 0.000 0.490 150 D N 0.033 120.444 120.400 0.019 0.000 2.863 150 D HA 0.164 4.804 4.640 0.000 0.000 0.245 150 D C 0.409 176.729 176.300 0.034 0.000 1.211 150 D CA -0.350 53.668 54.000 0.029 0.000 0.888 150 D CB 1.721 42.544 40.800 0.038 0.000 1.483 150 D HN -0.137 nan 8.370 nan 0.000 0.533 151 K N 1.588 122.006 120.400 0.031 0.000 2.057 151 K HA -0.122 4.198 4.320 0.000 0.000 0.206 151 K C 1.833 178.460 176.600 0.046 0.000 1.050 151 K CA 0.971 57.277 56.287 0.032 0.000 0.935 151 K CB 0.263 32.777 32.500 0.024 0.000 0.715 151 K HN 0.424 nan 8.250 nan 0.000 0.439 152 Q N 0.499 120.333 119.800 0.057 0.000 2.046 152 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 152 Q C 2.357 178.415 176.000 0.096 0.000 0.975 152 Q CA 1.209 57.057 55.803 0.075 0.000 0.836 152 Q CB -0.507 28.282 28.738 0.085 0.000 0.896 152 Q HN 0.145 nan 8.270 nan 0.000 0.428 153 V N 1.015 120.985 119.914 0.093 0.000 2.358 153 V HA -0.186 3.934 4.120 0.000 0.000 0.246 153 V C 2.371 178.557 176.094 0.152 0.000 1.047 153 V CA 1.652 64.032 62.300 0.134 0.000 1.035 153 V CB -0.662 31.228 31.823 0.112 0.000 0.658 153 V HN 0.263 nan 8.190 nan 0.000 0.452 154 S N -0.108 115.643 115.700 0.085 0.000 2.374 154 S HA -0.288 4.182 4.470 0.000 0.000 0.227 154 S C 2.038 176.654 174.600 0.027 0.000 1.037 154 S CA 2.020 60.243 58.200 0.039 0.000 1.024 154 S CB -0.281 62.930 63.200 0.019 0.000 0.861 154 S HN 0.755 nan 8.310 nan 0.000 0.456 155 E N 0.847 121.078 120.200 0.052 0.000 2.106 155 E HA -0.110 4.240 4.350 0.000 0.000 0.192 155 E C 1.676 178.303 176.600 0.046 0.000 0.984 155 E CA 0.959 57.379 56.400 0.034 0.000 0.806 155 E CB -0.443 29.285 29.700 0.046 0.000 0.750 155 E HN 0.501 nan 8.360 nan 0.000 0.458 156 F N 0.637 120.558 119.950 -0.049 0.000 2.171 156 F HA -0.012 4.515 4.527 0.000 0.000 0.300 156 F C 1.435 177.181 175.800 -0.091 0.000 1.090 156 F CA 1.246 59.202 58.000 -0.074 0.000 1.293 156 F CB 0.031 38.995 39.000 -0.059 0.000 1.013 156 F HN 0.048 nan 8.300 nan 0.000 0.486 157 L N 0.255 121.402 121.223 -0.126 0.000 2.591 157 L HA 0.061 4.401 4.340 0.000 0.000 0.228 157 L C 0.801 177.516 176.870 -0.258 0.000 1.133 157 L CA -0.024 54.652 54.840 -0.273 0.000 0.880 157 L CB -0.664 41.285 42.059 -0.183 0.000 1.033 157 L HN -0.097 nan 8.230 nan 0.000 0.450 158 K N 0.574 120.852 120.400 -0.203 0.000 2.440 158 K HA -0.077 4.243 4.320 0.000 0.000 0.270 158 K C 0.586 177.064 176.600 -0.204 0.000 0.980 158 K CA -0.279 55.906 56.287 -0.170 0.000 0.953 158 K CB 0.680 33.100 32.500 -0.134 0.000 0.925 158 K HN -0.060 nan 8.250 nan 0.000 0.497 159 D N 2.296 122.596 120.400 -0.166 0.000 2.123 159 D HA -0.183 4.457 4.640 0.000 0.000 0.196 159 D C 2.155 178.343 176.300 -0.187 0.000 0.992 159 D CA 1.838 55.736 54.000 -0.170 0.000 0.833 159 D CB -0.151 40.571 40.800 -0.131 0.000 0.954 159 D HN 0.779 nan 8.370 nan 0.000 0.455 160 E N 1.222 121.321 120.200 -0.168 0.000 2.204 160 E HA -0.184 4.166 4.350 0.000 0.000 0.195 160 E C 1.803 178.264 176.600 -0.232 0.000 0.990 160 E CA 1.186 57.482 56.400 -0.173 0.000 0.821 160 E CB -0.649 28.971 29.700 -0.132 0.000 0.750 160 E HN 0.232 nan 8.360 nan 0.000 0.477 161 N N -0.380 118.156 118.700 -0.274 0.000 2.220 161 N HA -0.028 4.712 4.740 0.000 0.000 0.182 161 N C 1.812 177.034 175.510 -0.480 0.000 1.023 161 N CA 1.455 54.280 53.050 -0.375 0.000 0.856 161 N CB -0.130 38.109 38.487 -0.412 0.000 0.997 161 N HN 0.276 nan 8.380 nan 0.000 0.429 162 M N 1.463 120.832 119.600 -0.383 0.000 2.296 162 M HA -0.090 4.390 4.480 0.000 0.000 0.265 162 M C 1.790 177.901 176.300 -0.315 0.000 1.064 162 M CA 0.970 56.100 55.300 -0.284 0.000 1.109 162 M CB -1.065 31.378 32.600 -0.261 0.000 1.396 162 M HN 0.361 nan 8.290 nan 0.000 0.430 163 E N 0.303 120.316 120.200 -0.312 0.000 2.409 163 E HA -0.176 4.174 4.350 0.000 0.000 0.198 163 E C 1.364 177.771 176.600 -0.322 0.000 1.024 163 E CA 0.809 57.054 56.400 -0.258 0.000 0.861 163 E CB -0.362 29.222 29.700 -0.194 0.000 0.788 163 E HN 0.463 nan 8.360 nan 0.000 0.521 164 K N 0.110 120.179 120.400 -0.552 0.000 2.442 164 K HA 0.024 4.344 4.320 0.000 0.000 0.198 164 K C -0.101 176.149 176.600 -0.584 0.000 1.042 164 K CA 0.614 56.521 56.287 -0.634 0.000 0.958 164 K CB -0.054 31.920 32.500 -0.875 0.000 0.766 164 K HN 0.124 nan 8.250 nan 0.000 0.474 165 F N 0.672 120.576 119.950 -0.077 0.000 2.523 165 F HA 0.247 4.774 4.527 0.000 0.000 0.329 165 F C 0.276 176.022 175.800 -0.089 0.000 1.061 165 F CA -1.541 56.440 58.000 -0.032 0.000 0.967 165 F CB 1.183 40.158 39.000 -0.043 0.000 1.218 165 F HN -0.049 nan 8.300 nan 0.000 0.480 166 N N -1.556 117.271 118.700 0.211 0.000 2.381 166 N HA 0.490 5.230 4.740 0.000 0.000 0.294 166 N C -0.909 174.691 175.510 0.151 0.000 1.216 166 N CA -0.885 52.227 53.050 0.103 0.000 0.803 166 N CB 1.805 40.347 38.487 0.092 0.000 1.372 166 N HN 0.287 nan 8.380 nan 0.000 0.500 167 V N -0.694 119.275 119.914 0.092 0.000 3.633 167 V HA 0.098 4.218 4.120 0.000 0.000 0.283 167 V C 0.920 177.099 176.094 0.142 0.000 1.305 167 V CA -0.052 62.327 62.300 0.131 0.000 1.153 167 V CB -1.409 30.445 31.823 0.052 0.000 0.950 167 V HN 0.752 nan 8.190 nan 0.000 0.432 168 K N 1.597 122.073 120.400 0.128 0.000 2.511 168 K HA -0.096 4.224 4.320 0.000 0.000 0.277 168 K C -0.012 176.648 176.600 0.100 0.000 1.025 168 K CA -0.264 56.083 56.287 0.099 0.000 1.112 168 K CB 0.234 32.787 32.500 0.088 0.000 0.859 168 K HN 0.231 nan 8.250 nan 0.000 0.485 169 L N 5.410 126.680 121.223 0.079 0.000 2.667 169 L HA -0.007 4.333 4.340 0.000 0.000 0.278 169 L C 1.187 178.090 176.870 0.056 0.000 1.217 169 L CA 2.221 57.104 54.840 0.071 0.000 0.935 169 L CB -0.007 42.091 42.059 0.064 0.000 1.193 169 L HN 0.998 nan 8.230 nan 0.000 0.493 170 G N 2.022 110.848 108.800 0.043 0.000 2.241 170 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 170 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 170 G C 0.565 175.457 174.900 -0.014 0.000 0.998 170 G CA 0.242 45.349 45.100 0.011 0.000 0.621 170 G HN 0.810 nan 8.290 nan 0.000 0.519 171 T N 1.843 116.408 114.554 0.018 0.000 2.928 171 T HA 0.490 4.840 4.350 0.000 0.000 0.305 171 T C 0.523 175.111 174.700 -0.188 0.000 1.035 171 T CA 1.028 63.127 62.100 -0.001 0.000 1.145 171 T CB 1.215 70.154 68.868 0.120 0.000 0.963 171 T HN 1.496 nan 8.240 nan 0.000 0.545 172 S N 2.618 118.146 115.700 -0.287 0.000 2.546 172 S HA 0.780 5.250 4.470 0.000 0.000 0.274 172 S C -1.502 172.842 174.600 -0.427 0.000 1.121 172 S CA -1.162 56.687 58.200 -0.585 0.000 0.887 172 S CB 2.083 65.070 63.200 -0.354 0.000 1.094 172 S HN 0.411 nan 8.310 nan 0.000 0.474 173 K N 2.000 122.073 120.400 -0.545 0.000 2.469 173 K HA 0.522 4.842 4.320 0.000 0.000 0.254 173 K C -1.301 175.304 176.600 0.008 0.000 0.939 173 K CA -0.511 55.652 56.287 -0.207 0.000 0.812 173 K CB 1.816 34.163 32.500 -0.255 0.000 1.301 173 K HN 1.042 nan 8.250 nan 0.000 0.433 174 H N -0.253 118.753 119.070 -0.107 0.000 2.996 174 H HA 0.577 5.133 4.556 0.000 0.000 0.368 174 H C -1.520 173.747 175.328 -0.102 0.000 1.185 174 H CA -0.689 55.361 56.048 0.003 0.000 1.160 174 H CB 1.045 30.741 29.762 -0.109 0.000 1.820 174 H HN 0.341 nan 8.280 nan 0.000 0.547 175 F N 1.261 121.107 119.950 -0.173 0.000 2.556 175 F HA 0.355 4.882 4.527 0.000 0.000 0.314 175 F C -0.823 174.794 175.800 -0.305 0.000 1.106 175 F CA -0.756 57.114 58.000 -0.217 0.000 0.911 175 F CB 1.648 40.502 39.000 -0.242 0.000 1.190 175 F HN 0.409 nan 8.300 nan 0.000 0.448 176 Y N 4.188 124.446 120.300 -0.070 0.000 2.299 176 Y HA 0.669 5.219 4.550 0.000 0.000 0.326 176 Y C 0.459 176.260 175.900 -0.165 0.000 1.164 176 Y CA -0.581 57.453 58.100 -0.110 0.000 1.234 176 Y CB 1.142 39.525 38.460 -0.129 0.000 1.219 176 Y HN 0.518 nan 8.280 nan 0.000 0.497 177 M N 0.619 120.172 119.600 -0.079 0.000 2.833 177 M HA 0.537 5.017 4.480 0.000 0.000 0.270 177 M C -2.167 174.062 176.300 -0.118 0.000 1.209 177 M CA -0.885 54.317 55.300 -0.163 0.000 0.826 177 M CB 1.842 34.348 32.600 -0.157 0.000 1.657 177 M HN 0.246 nan 8.290 nan 0.000 0.492 178 F N 3.032 122.997 119.950 0.025 0.000 2.404 178 F HA 0.417 4.944 4.527 0.000 0.000 0.345 178 F C 0.718 176.526 175.800 0.013 0.000 1.110 178 F CA -0.487 57.528 58.000 0.025 0.000 1.130 178 F CB 0.845 39.861 39.000 0.027 0.000 1.129 178 F HN 0.743 nan 8.300 nan 0.000 0.500 179 N N 1.151 119.993 118.700 0.235 0.000 2.443 179 N HA 0.042 4.782 4.740 0.000 0.000 0.294 179 N C 0.544 176.109 175.510 0.092 0.000 1.289 179 N CA -0.258 52.867 53.050 0.124 0.000 0.966 179 N CB 0.094 38.634 38.487 0.088 0.000 1.122 179 N HN 0.384 nan 8.380 nan 0.000 0.569 180 D N -0.926 119.508 120.400 0.056 0.000 2.182 180 D HA -0.110 4.530 4.640 0.000 0.000 0.201 180 D C 0.558 176.864 176.300 0.010 0.000 0.986 180 D CA 1.099 55.118 54.000 0.032 0.000 0.847 180 D CB -0.262 40.552 40.800 0.024 0.000 0.942 180 D HN 0.513 nan 8.370 nan 0.000 0.467 181 N N 0.717 119.422 118.700 0.009 0.000 2.336 181 N HA -0.024 4.716 4.740 0.000 0.000 0.189 181 N C 0.023 175.497 175.510 -0.059 0.000 1.113 181 N CA 0.121 53.161 53.050 -0.016 0.000 0.858 181 N CB 0.575 39.061 38.487 -0.001 0.000 0.970 181 N HN 0.097 nan 8.380 nan 0.000 0.471 182 K N 0.598 120.949 120.400 -0.081 0.000 3.117 182 K HA -0.189 4.131 4.320 0.000 0.000 0.269 182 K C -0.575 175.903 176.600 -0.204 0.000 1.098 182 K CA 0.330 56.450 56.287 -0.278 0.000 0.785 182 K CB -2.019 30.228 32.500 -0.421 0.000 1.242 182 K HN 0.351 nan 8.250 nan 0.000 0.491 183 N N 0.646 119.388 118.700 0.070 0.000 2.446 183 N HA 0.112 4.852 4.740 0.000 0.000 0.265 183 N C -0.770 174.936 175.510 0.326 0.000 0.975 183 N CA -0.174 52.976 53.050 0.167 0.000 0.928 183 N CB 1.433 39.974 38.487 0.090 0.000 1.160 183 N HN 0.150 nan 8.380 nan 0.000 0.495 184 S N 2.716 118.686 115.700 0.449 0.000 2.673 184 S HA 0.160 4.630 4.470 0.000 0.000 0.308 184 S C -0.090 174.626 174.600 0.193 0.000 1.246 184 S CA -0.199 58.186 58.200 0.309 0.000 1.077 184 S CB -0.669 62.676 63.200 0.242 0.000 0.814 184 S HN 0.424 nan 8.310 nan 0.000 0.503 185 V N 2.441 122.422 119.914 0.111 0.000 2.876 185 V HA 0.985 5.105 4.120 0.000 0.000 0.312 185 V C -0.163 175.840 176.094 -0.151 0.000 1.085 185 V CA -0.934 61.373 62.300 0.013 0.000 0.945 185 V CB 1.425 33.255 31.823 0.011 0.000 1.017 185 V HN 1.007 nan 8.190 nan 0.000 0.428 186 A N 2.829 125.461 122.820 -0.313 0.000 2.324 186 A HA 0.940 5.260 4.320 0.000 0.000 0.330 186 A C -0.642 176.802 177.584 -0.233 0.000 1.165 186 A CA -0.708 51.011 52.037 -0.530 0.000 0.813 186 A CB 1.603 19.985 19.000 -1.029 0.000 1.197 186 A HN 1.476 nan 8.150 nan 0.000 0.484 187 V N 1.286 121.105 119.914 -0.158 0.000 2.709 187 V HA 0.869 4.989 4.120 0.000 0.000 0.308 187 V C 0.546 176.768 176.094 0.214 0.000 1.062 187 V CA 0.340 62.659 62.300 0.031 0.000 0.901 187 V CB 1.483 33.320 31.823 0.023 0.000 1.003 187 V HN 1.547 nan 8.190 nan 0.000 0.425 188 G N 2.627 111.611 108.800 0.306 0.000 2.578 188 G HA2 0.699 4.659 3.960 0.000 0.000 0.302 188 G HA3 0.699 4.659 3.960 0.000 0.000 0.302 188 G C -1.840 173.302 174.900 0.404 0.000 1.243 188 G CA -0.110 45.217 45.100 0.378 0.000 0.843 188 G HN 1.216 nan 8.290 nan 0.000 0.486 189 Y N -1.731 118.649 120.300 0.133 0.000 2.609 189 Y HA 0.790 5.340 4.550 0.000 0.000 0.336 189 Y C -1.501 174.418 175.900 0.032 0.000 1.129 189 Y CA -1.512 56.652 58.100 0.107 0.000 1.040 189 Y CB 1.585 40.105 38.460 0.100 0.000 1.310 189 Y HN 0.556 nan 8.280 nan 0.000 0.460 190 V N 2.476 122.356 119.914 -0.057 0.000 2.540 190 V HA 0.710 4.830 4.120 0.000 0.000 0.302 190 V C 0.426 176.623 176.094 0.171 0.000 1.035 190 V CA -0.436 61.767 62.300 -0.163 0.000 0.873 190 V CB 1.536 33.295 31.823 -0.106 0.000 0.992 190 V HN 1.159 nan 8.190 nan 0.000 0.428 191 G N 2.017 110.950 108.800 0.222 0.000 2.406 191 G HA2 0.302 4.262 3.960 0.000 0.000 0.251 191 G HA3 0.302 4.262 3.960 0.000 0.000 0.251 191 G C 0.377 175.362 174.900 0.141 0.000 1.271 191 G CA -0.136 45.145 45.100 0.302 0.000 0.859 191 G HN 0.885 nan 8.290 nan 0.000 0.540 192 C N 2.331 121.701 119.300 0.117 0.000 2.760 192 C HA 0.641 5.101 4.460 0.000 0.000 0.293 192 C C 1.635 176.670 174.990 0.075 0.000 1.383 192 C CA 0.020 59.086 59.018 0.080 0.000 1.771 192 C CB -1.519 26.258 27.740 0.061 0.000 2.353 192 C HN 1.402 nan 8.230 nan 0.000 0.578 193 G N 2.174 111.021 108.800 0.079 0.000 2.539 193 G HA2 -0.226 3.734 3.960 0.000 0.000 0.256 193 G HA3 -0.226 3.734 3.960 0.000 0.000 0.256 193 G C 0.570 175.502 174.900 0.053 0.000 1.233 193 G CA 0.514 45.653 45.100 0.065 0.000 0.936 193 G HN 1.039 nan 8.290 nan 0.000 0.571 194 S N -1.837 113.890 115.700 0.046 0.000 2.847 194 S HA 0.535 5.005 4.470 0.000 0.000 0.254 194 S C 0.144 174.767 174.600 0.038 0.000 1.039 194 S CA 0.784 59.006 58.200 0.038 0.000 1.113 194 S CB 0.732 63.950 63.200 0.030 0.000 1.092 194 S HN 1.363 nan 8.310 nan 0.000 0.620 195 V N 2.683 122.624 119.914 0.045 0.000 2.383 195 V HA 0.644 4.765 4.120 0.000 0.000 0.275 195 V C 1.624 177.749 176.094 0.052 0.000 1.036 195 V CA -0.002 62.325 62.300 0.046 0.000 0.889 195 V CB 0.654 32.507 31.823 0.049 0.000 0.985 195 V HN 0.461 nan 8.190 nan 0.000 0.459 196 A N 3.651 126.500 122.820 0.048 0.000 1.883 196 A HA -0.052 4.268 4.320 0.000 0.000 0.217 196 A C 1.271 178.893 177.584 0.064 0.000 1.186 196 A CA 1.756 53.825 52.037 0.053 0.000 0.624 196 A CB -0.757 18.271 19.000 0.047 0.000 0.822 196 A HN 0.956 nan 8.150 nan 0.000 0.444 197 D N -0.224 120.214 120.400 0.062 0.000 2.280 197 D HA 0.582 5.222 4.640 0.000 0.000 0.243 197 D C -0.347 175.998 176.300 0.075 0.000 1.129 197 D CA -0.509 53.533 54.000 0.070 0.000 0.848 197 D CB 0.374 41.212 40.800 0.063 0.000 1.107 197 D HN 0.353 nan 8.370 nan 0.000 0.471 198 L N 1.966 123.242 121.223 0.089 0.000 2.350 198 L HA 0.436 4.776 4.340 0.000 0.000 0.275 198 L C 1.452 178.374 176.870 0.086 0.000 1.099 198 L CA -0.744 54.154 54.840 0.096 0.000 0.808 198 L CB 1.663 43.794 42.059 0.121 0.000 1.149 198 L HN 0.674 nan 8.230 nan 0.000 0.442 199 S N 0.653 116.402 115.700 0.082 0.000 2.645 199 S HA 0.100 4.570 4.470 0.000 0.000 0.266 199 S C 0.854 175.487 174.600 0.056 0.000 1.258 199 S CA -0.437 57.801 58.200 0.063 0.000 0.990 199 S CB 1.294 64.544 63.200 0.083 0.000 0.967 199 S HN 0.693 nan 8.310 nan 0.000 0.556 200 E N 1.468 121.647 120.200 -0.036 0.000 2.153 200 E HA -0.066 4.284 4.350 0.000 0.000 0.194 200 E C 1.851 178.546 176.600 0.158 0.000 0.988 200 E CA 1.486 57.821 56.400 -0.110 0.000 0.811 200 E CB -1.090 28.315 29.700 -0.492 0.000 0.746 200 E HN 0.720 nan 8.360 nan 0.000 0.466 201 A N 1.266 124.166 122.820 0.133 0.000 1.898 201 A HA -0.175 4.145 4.320 0.000 0.000 0.216 201 A C 1.769 179.445 177.584 0.154 0.000 1.181 201 A CA 1.621 53.756 52.037 0.164 0.000 0.620 201 A CB -0.551 18.539 19.000 0.149 0.000 0.819 201 A HN 0.181 nan 8.150 nan 0.000 0.442 202 D N -0.777 119.703 120.400 0.134 0.000 2.117 202 D HA -0.155 4.485 4.640 0.000 0.000 0.197 202 D C 1.812 178.199 176.300 0.146 0.000 0.987 202 D CA 1.739 55.812 54.000 0.121 0.000 0.829 202 D CB -0.372 40.492 40.800 0.106 0.000 0.961 202 D HN 0.406 nan 8.370 nan 0.000 0.460 203 M N 1.146 120.866 119.600 0.201 0.000 2.159 203 M HA -0.117 4.363 4.480 0.000 0.000 0.263 203 M C 1.631 178.068 176.300 0.227 0.000 1.063 203 M CA 1.514 56.970 55.300 0.261 0.000 1.110 203 M CB -0.037 32.802 32.600 0.397 0.000 1.374 203 M HN -0.194 nan 8.290 nan 0.000 0.411 204 K N -0.658 119.891 120.400 0.248 0.000 2.057 204 K HA -0.158 4.162 4.320 0.000 0.000 0.207 204 K C 2.187 178.832 176.600 0.075 0.000 1.049 204 K CA 1.559 57.927 56.287 0.136 0.000 0.931 204 K CB -0.272 32.328 32.500 0.166 0.000 0.714 204 K HN 0.422 nan 8.250 nan 0.000 0.440 205 R N 0.580 121.133 120.500 0.090 0.000 2.081 205 R HA -0.098 4.242 4.340 0.000 0.000 0.235 205 R C 2.383 178.703 176.300 0.034 0.000 1.131 205 R CA 1.079 57.213 56.100 0.056 0.000 0.960 205 R CB -0.433 29.905 30.300 0.063 0.000 0.856 205 R HN -0.006 nan 8.270 nan 0.000 0.436 206 V N 0.434 120.381 119.914 0.054 0.000 2.255 206 V HA -0.257 3.863 4.120 0.000 0.000 0.247 206 V C 2.339 178.436 176.094 0.006 0.000 1.051 206 V CA 1.824 64.147 62.300 0.038 0.000 1.018 206 V CB -0.362 31.506 31.823 0.075 0.000 0.641 206 V HN 0.146 nan 8.190 nan 0.000 0.445 207 V N -0.634 119.284 119.914 0.005 0.000 2.332 207 V HA -0.254 3.866 4.120 0.000 0.000 0.248 207 V C 2.392 178.408 176.094 -0.130 0.000 1.055 207 V CA 1.734 63.972 62.300 -0.103 0.000 1.038 207 V CB -0.600 31.096 31.823 -0.213 0.000 0.651 207 V HN 0.392 nan 8.190 nan 0.000 0.450 208 L N 0.185 121.360 121.223 -0.080 0.000 2.079 208 L HA -0.146 4.194 4.340 0.000 0.000 0.210 208 L C 2.706 179.517 176.870 -0.098 0.000 1.081 208 L CA 2.318 57.111 54.840 -0.078 0.000 0.752 208 L CB -1.187 40.854 42.059 -0.030 0.000 0.896 208 L HN 0.457 nan 8.230 nan 0.000 0.433 209 S N -1.270 114.379 115.700 -0.085 0.000 2.387 209 S HA -0.129 4.341 4.470 0.000 0.000 0.226 209 S C 2.009 176.519 174.600 -0.151 0.000 1.026 209 S CA 0.879 59.019 58.200 -0.100 0.000 0.972 209 S CB -0.235 62.915 63.200 -0.083 0.000 0.814 209 S HN 0.295 nan 8.310 nan 0.000 0.477 210 L N 1.783 122.908 121.223 -0.163 0.000 2.046 210 L HA 0.069 4.409 4.340 0.000 0.000 0.208 210 L C 2.349 179.040 176.870 -0.297 0.000 1.077 210 L CA 1.651 56.362 54.840 -0.214 0.000 0.747 210 L CB -0.887 41.066 42.059 -0.176 0.000 0.896 210 L HN 0.226 nan 8.230 nan 0.000 0.432 211 V N -0.646 119.078 119.914 -0.317 0.000 2.407 211 V HA -0.293 3.827 4.120 0.000 0.000 0.248 211 V C 2.474 178.311 176.094 -0.428 0.000 1.055 211 V CA 2.107 64.139 62.300 -0.446 0.000 1.049 211 V CB -0.940 30.645 31.823 -0.396 0.000 0.662 211 V HN 0.552 nan 8.190 nan 0.000 0.455 212 T N -0.023 114.388 114.554 -0.238 0.000 2.720 212 T HA -0.258 4.092 4.350 0.000 0.000 0.268 212 T C 1.856 176.487 174.700 -0.116 0.000 1.037 212 T CA 1.974 64.003 62.100 -0.117 0.000 1.144 212 T CB -0.293 68.533 68.868 -0.069 0.000 0.864 212 T HN 0.360 nan 8.240 nan 0.000 0.444 213 M N 0.247 119.730 119.600 -0.195 0.000 2.175 213 M HA 0.037 4.517 4.480 0.000 0.000 0.264 213 M C 2.197 178.368 176.300 -0.215 0.000 1.063 213 M CA 1.390 56.540 55.300 -0.251 0.000 1.119 213 M CB -0.519 31.803 32.600 -0.462 0.000 1.377 213 M HN 0.188 nan 8.290 nan 0.000 0.415 214 L N -1.017 120.043 121.223 -0.271 0.000 2.141 214 L HA -0.219 4.122 4.340 0.000 0.000 0.209 214 L C 2.432 179.302 176.870 -0.001 0.000 1.094 214 L CA 0.890 55.586 54.840 -0.240 0.000 0.763 214 L CB -0.820 40.895 42.059 -0.572 0.000 0.908 214 L HN 0.341 nan 8.230 nan 0.000 0.437 215 H N -0.658 118.387 119.070 -0.041 0.000 2.495 215 H HA -0.056 4.500 4.556 0.000 0.000 0.287 215 H C 1.127 176.436 175.328 -0.033 0.000 1.033 215 H CA 0.881 56.916 56.048 -0.021 0.000 1.307 215 H CB -0.038 29.711 29.762 -0.022 0.000 1.401 215 H HN 0.298 nan 8.280 nan 0.000 0.555 216 D N -0.394 120.059 120.400 0.088 0.000 2.369 216 D HA 0.077 4.717 4.640 0.000 0.000 0.211 216 D C -0.111 176.230 176.300 0.068 0.000 1.077 216 D CA 0.144 54.182 54.000 0.063 0.000 0.842 216 D CB 0.498 41.336 40.800 0.064 0.000 0.947 216 D HN 0.206 nan 8.370 nan 0.000 0.509 217 N N 0.690 119.428 118.700 0.064 0.000 2.249 217 N HA 0.170 4.910 4.740 0.000 0.000 0.296 217 N C -0.649 174.905 175.510 0.073 0.000 1.051 217 N CA -0.473 52.635 53.050 0.097 0.000 0.815 217 N CB 2.340 40.907 38.487 0.133 0.000 1.487 217 N HN -0.190 nan 8.380 nan 0.000 0.475 218 K N 2.564 123.007 120.400 0.072 0.000 2.310 218 K HA 0.406 4.726 4.320 0.000 0.000 0.290 218 K C -0.691 175.963 176.600 0.090 0.000 1.077 218 K CA 0.079 56.403 56.287 0.061 0.000 0.922 218 K CB 0.520 33.043 32.500 0.038 0.000 1.057 218 K HN 0.370 nan 8.250 nan 0.000 0.479 219 L N 1.543 122.818 121.223 0.086 0.000 2.422 219 L HA 0.215 4.555 4.340 0.000 0.000 0.264 219 L C 0.989 177.922 176.870 0.106 0.000 0.984 219 L CA -0.514 54.383 54.840 0.094 0.000 0.819 219 L CB 2.163 44.260 42.059 0.064 0.000 1.330 219 L HN 0.572 nan 8.230 nan 0.000 0.410 220 S N 0.062 115.831 115.700 0.115 0.000 2.503 220 S HA 0.142 4.612 4.470 0.000 0.000 0.215 220 S C 0.300 175.013 174.600 0.189 0.000 1.003 220 S CA 0.006 58.296 58.200 0.149 0.000 0.910 220 S CB 0.258 63.551 63.200 0.154 0.000 0.790 220 S HN 0.621 nan 8.310 nan 0.000 0.514 221 K N 0.255 120.741 120.400 0.143 0.000 2.535 221 K HA 0.523 4.843 4.320 0.000 0.000 0.251 221 K C -2.266 174.382 176.600 0.079 0.000 0.942 221 K CA -0.896 55.480 56.287 0.149 0.000 0.798 221 K CB 1.824 34.409 32.500 0.142 0.000 1.267 221 K HN 0.178 nan 8.250 nan 0.000 0.434 222 L N 2.593 123.858 121.223 0.070 0.000 2.322 222 L HA 0.572 4.912 4.340 0.000 0.000 0.281 222 L C -1.239 175.667 176.870 0.060 0.000 1.014 222 L CA 0.280 55.128 54.840 0.014 0.000 0.815 222 L CB 2.098 44.126 42.059 -0.052 0.000 1.247 222 L HN 0.628 nan 8.230 nan 0.000 0.421 223 T N 4.379 118.959 114.554 0.042 0.000 2.807 223 T HA 0.639 4.989 4.350 0.000 0.000 0.279 223 T C -0.879 173.834 174.700 0.022 0.000 0.993 223 T CA -0.381 61.775 62.100 0.093 0.000 0.970 223 T CB 1.537 70.484 68.868 0.133 0.000 0.950 223 T HN 0.373 nan 8.240 nan 0.000 0.441 224 V N 3.944 123.907 119.914 0.082 0.000 2.448 224 V HA 0.451 4.571 4.120 0.000 0.000 0.295 224 V C -0.291 175.815 176.094 0.020 0.000 1.025 224 V CA -0.755 61.536 62.300 -0.016 0.000 0.859 224 V CB 1.863 33.713 31.823 0.046 0.000 0.988 224 V HN 0.712 nan 8.190 nan 0.000 0.431 225 V N 5.497 125.293 119.914 -0.197 0.000 2.328 225 V HA 0.409 4.529 4.120 0.000 0.000 0.278 225 V C -0.412 175.658 176.094 -0.041 0.000 1.021 225 V CA -0.455 61.782 62.300 -0.105 0.000 0.838 225 V CB 1.000 32.510 31.823 -0.521 0.000 0.999 225 V HN 0.660 nan 8.190 nan 0.000 0.447 226 F N 3.505 123.436 119.950 -0.032 0.000 2.434 226 F HA 0.285 4.812 4.527 0.000 0.000 0.358 226 F C 1.341 177.153 175.800 0.020 0.000 1.136 226 F CA -0.039 57.930 58.000 -0.051 0.000 1.157 226 F CB 0.535 39.459 39.000 -0.127 0.000 1.167 226 F HN 0.550 nan 8.300 nan 0.000 0.539 227 E N 5.338 125.627 120.200 0.148 0.000 2.499 227 E HA 0.206 4.556 4.350 0.000 0.000 0.207 227 E C -0.131 176.535 176.600 0.109 0.000 1.034 227 E CA -0.007 56.476 56.400 0.139 0.000 1.098 227 E CB 0.245 30.026 29.700 0.135 0.000 1.148 227 E HN 0.582 nan 8.360 nan 0.000 0.447 228 I N -2.979 117.674 120.570 0.139 0.000 3.002 228 I HA 0.478 4.648 4.170 0.000 0.000 0.310 228 I C -0.625 175.587 176.117 0.160 0.000 1.087 228 I CA -1.337 60.039 61.300 0.127 0.000 1.017 228 I CB 1.883 39.946 38.000 0.106 0.000 1.226 228 I HN -0.272 nan 8.210 nan 0.000 0.443 229 N N 2.942 121.716 118.700 0.124 0.000 2.438 229 N HA 0.553 5.293 4.740 0.000 0.000 0.282 229 N C -0.779 174.807 175.510 0.127 0.000 1.037 229 N CA -0.289 52.827 53.050 0.109 0.000 0.942 229 N CB 2.226 40.764 38.487 0.086 0.000 1.136 229 N HN 0.617 nan 8.380 nan 0.000 0.481 230 V N -1.332 118.649 119.914 0.112 0.000 2.841 230 V HA 0.518 4.638 4.120 0.000 0.000 0.310 230 V C -0.288 175.910 176.094 0.174 0.000 1.090 230 V CA -1.194 61.190 62.300 0.140 0.000 0.930 230 V CB 1.949 33.870 31.823 0.163 0.000 1.014 230 V HN 0.573 nan 8.190 nan 0.000 0.425 231 D N 2.606 123.111 120.400 0.176 0.000 2.433 231 D HA 0.264 4.904 4.640 0.000 0.000 0.255 231 D C 0.854 177.323 176.300 0.283 0.000 1.226 231 D CA -0.325 53.783 54.000 0.180 0.000 1.015 231 D CB 0.915 41.772 40.800 0.094 0.000 1.091 231 D HN 0.573 nan 8.370 nan 0.000 0.527 232 K N -0.666 119.834 120.400 0.166 0.000 2.032 232 K HA -0.149 4.171 4.320 0.000 0.000 0.209 232 K C 1.755 178.501 176.600 0.244 0.000 1.048 232 K CA 1.435 57.828 56.287 0.176 0.000 0.927 232 K CB -0.160 32.315 32.500 -0.041 0.000 0.712 232 K HN 0.337 nan 8.250 nan 0.000 0.441 233 N N 0.908 119.703 118.700 0.159 0.000 2.120 233 N HA -0.164 4.576 4.740 0.000 0.000 0.188 233 N C 1.724 177.362 175.510 0.213 0.000 1.024 233 N CA 0.952 54.095 53.050 0.154 0.000 0.852 233 N CB -0.242 38.298 38.487 0.090 0.000 1.003 233 N HN 0.063 nan 8.380 nan 0.000 0.424 234 L N 0.109 121.461 121.223 0.216 0.000 2.217 234 L HA 0.047 4.387 4.340 0.000 0.000 0.211 234 L C 1.942 179.027 176.870 0.358 0.000 1.107 234 L CA 0.973 55.970 54.840 0.263 0.000 0.783 234 L CB -0.634 41.547 42.059 0.203 0.000 0.919 234 L HN -0.000 nan 8.230 nan 0.000 0.442 235 F N 0.232 120.279 119.950 0.162 0.000 2.102 235 F HA -0.199 4.328 4.527 0.000 0.000 0.298 235 F C 2.730 178.635 175.800 0.175 0.000 1.105 235 F CA 1.847 59.896 58.000 0.082 0.000 1.239 235 F CB -0.270 38.698 39.000 -0.053 0.000 0.991 235 F HN 0.029 nan 8.300 nan 0.000 0.474 236 R N -0.720 119.917 120.500 0.229 0.000 2.081 236 R HA -0.219 4.121 4.340 0.000 0.000 0.235 236 R C 2.402 178.732 176.300 0.050 0.000 1.131 236 R CA 1.822 57.966 56.100 0.074 0.000 0.960 236 R CB -0.880 29.493 30.300 0.121 0.000 0.856 236 R HN 0.396 nan 8.270 nan 0.000 0.436 237 F N 0.741 120.707 119.950 0.028 0.000 2.126 237 F HA -0.248 4.279 4.527 0.000 0.000 0.299 237 F C 1.882 177.668 175.800 -0.023 0.000 1.096 237 F CA 1.558 59.572 58.000 0.024 0.000 1.255 237 F CB -0.563 38.477 39.000 0.067 0.000 0.997 237 F HN 0.065 nan 8.300 nan 0.000 0.479 238 F N 0.175 120.075 119.950 -0.083 0.000 2.091 238 F HA -0.248 4.279 4.527 0.000 0.000 0.299 238 F C 1.832 177.362 175.800 -0.450 0.000 1.103 238 F CA 1.640 59.505 58.000 -0.226 0.000 1.228 238 F CB -0.698 38.254 39.000 -0.079 0.000 0.984 238 F HN -0.027 nan 8.300 nan 0.000 0.477 239 L N 0.823 121.660 121.223 -0.643 0.000 2.027 239 L HA -0.145 4.195 4.340 0.000 0.000 0.206 239 L C 2.374 178.595 176.870 -1.081 0.000 1.074 239 L CA 1.781 56.002 54.840 -1.030 0.000 0.745 239 L CB -1.397 40.175 42.059 -0.811 0.000 0.898 239 L HN 0.236 nan 8.230 nan 0.000 0.433 240 E N -1.295 118.575 120.200 -0.549 0.000 2.058 240 E HA -0.213 4.137 4.350 0.000 0.000 0.194 240 E C 1.953 178.406 176.600 -0.244 0.000 0.997 240 E CA 1.979 58.245 56.400 -0.224 0.000 0.801 240 E CB -0.202 29.470 29.700 -0.047 0.000 0.746 240 E HN 0.463 nan 8.360 nan 0.000 0.450 241 T N 1.649 115.905 114.554 -0.497 0.000 2.746 241 T HA -0.164 4.186 4.350 0.000 0.000 0.267 241 T C 1.859 176.358 174.700 -0.335 0.000 1.039 241 T CA 1.014 62.848 62.100 -0.444 0.000 1.142 241 T CB -0.297 68.129 68.868 -0.737 0.000 0.866 241 T HN 0.040 nan 8.240 nan 0.000 0.444 242 L N 0.687 121.554 121.223 -0.594 0.000 1.989 242 L HA -0.045 4.295 4.340 0.000 0.000 0.211 242 L C 2.002 178.750 176.870 -0.203 0.000 1.071 242 L CA 1.850 56.358 54.840 -0.552 0.000 0.749 242 L CB -0.985 40.511 42.059 -0.938 0.000 0.890 242 L HN 0.102 nan 8.230 nan 0.000 0.431 243 F N -1.065 118.710 119.950 -0.292 0.000 2.095 243 F HA -0.222 4.305 4.527 0.000 0.000 0.298 243 F C 2.560 178.218 175.800 -0.237 0.000 1.104 243 F CA 1.495 59.256 58.000 -0.398 0.000 1.232 243 F CB -1.658 36.906 39.000 -0.727 0.000 0.987 243 F HN 0.211 nan 8.300 nan 0.000 0.475 244 Y N 1.241 121.619 120.300 0.130 0.000 2.163 244 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 244 Y C 2.314 178.290 175.900 0.127 0.000 1.136 244 Y CA 1.764 60.014 58.100 0.250 0.000 1.147 244 Y CB -0.314 38.270 38.460 0.206 0.000 0.987 244 Y HN -0.039 nan 8.280 nan 0.000 0.509 245 E N -0.943 119.308 120.200 0.084 0.000 2.204 245 E HA -0.207 4.143 4.350 0.000 0.000 0.194 245 E C 1.923 178.552 176.600 0.048 0.000 0.989 245 E CA 0.922 57.321 56.400 -0.002 0.000 0.824 245 E CB -0.674 29.021 29.700 -0.007 0.000 0.756 245 E HN 0.562 nan 8.360 nan 0.000 0.477 246 Y N 1.051 121.292 120.300 -0.099 0.000 2.220 246 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 246 Y C 1.079 177.077 175.900 0.164 0.000 1.129 246 Y CA 0.279 58.363 58.100 -0.026 0.000 1.161 246 Y CB -0.216 38.224 38.460 -0.034 0.000 0.997 246 Y HN -0.016 nan 8.280 nan 0.000 0.522 247 M N 1.365 120.974 119.600 0.015 0.000 2.252 247 M HA 0.129 4.609 4.480 0.000 0.000 0.348 247 M C -0.104 176.163 176.300 -0.055 0.000 1.334 247 M CA 0.430 55.642 55.300 -0.148 0.000 1.071 247 M CB 0.149 32.475 32.600 -0.457 0.000 1.763 247 M HN 0.229 nan 8.290 nan 0.000 0.452 248 T N 2.476 117.044 114.554 0.024 0.000 2.807 248 T HA 0.376 4.726 4.350 0.000 0.000 0.279 248 T C -0.838 173.897 174.700 0.058 0.000 0.993 248 T CA -0.973 61.139 62.100 0.020 0.000 0.970 248 T CB 0.727 69.563 68.868 -0.053 0.000 0.950 248 T HN 0.663 nan 8.240 nan 0.000 0.441 249 D N 3.075 123.532 120.400 0.094 0.000 2.352 249 D HA 0.196 4.836 4.640 0.000 0.000 0.245 249 D C 0.498 176.819 176.300 0.035 0.000 1.224 249 D CA -0.145 53.923 54.000 0.114 0.000 0.879 249 D CB 0.820 41.676 40.800 0.094 0.000 1.057 249 D HN 0.726 nan 8.370 nan 0.000 0.491 250 E N 2.760 122.957 120.200 -0.004 0.000 2.558 250 E HA 0.101 4.451 4.350 0.000 0.000 0.205 250 E C 1.428 177.960 176.600 -0.114 0.000 1.006 250 E CA -0.222 56.158 56.400 -0.033 0.000 0.961 250 E CB 0.641 30.325 29.700 -0.026 0.000 1.044 250 E HN 0.378 nan 8.360 nan 0.000 0.465 251 R N -0.020 120.338 120.500 -0.237 0.000 2.117 251 R HA -0.128 4.212 4.340 0.000 0.000 0.243 251 R C 1.030 176.925 176.300 -0.676 0.000 1.143 251 R CA 1.420 57.198 56.100 -0.536 0.000 0.968 251 R CB -0.119 29.652 30.300 -0.882 0.000 0.863 251 R HN 0.157 nan 8.270 nan 0.000 0.444 252 F N 0.405 120.284 119.950 -0.118 0.000 2.664 252 F HA 0.181 4.708 4.527 0.000 0.000 0.303 252 F C 0.505 176.272 175.800 -0.054 0.000 1.092 252 F CA -0.281 57.648 58.000 -0.118 0.000 1.305 252 F CB 0.376 39.280 39.000 -0.160 0.000 1.054 252 F HN -0.360 nan 8.300 nan 0.000 0.565 253 K N 1.448 121.878 120.400 0.051 0.000 2.218 253 K HA 0.418 4.738 4.320 0.000 0.000 0.276 253 K C 0.378 176.988 176.600 0.017 0.000 1.022 253 K CA 0.005 56.313 56.287 0.035 0.000 0.946 253 K CB 1.566 34.071 32.500 0.009 0.000 1.000 253 K HN 0.198 nan 8.250 nan 0.000 0.468 263 Y N 0.640 120.912 120.300 -0.046 0.000 2.314 263 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 263 Y C 1.851 177.794 175.900 0.073 0.000 1.266 263 Y CA -0.275 57.810 58.100 -0.024 0.000 1.391 263 Y CB 0.917 39.250 38.460 -0.212 0.000 1.306 263 Y HN 0.755 nan 8.280 nan 0.000 0.558 264 I N -0.574 120.199 120.570 0.338 0.000 2.948 264 I HA 0.022 4.192 4.170 0.000 0.000 0.290 264 I C 0.152 176.344 176.117 0.125 0.000 1.226 264 I CA -0.114 61.317 61.300 0.218 0.000 1.413 264 I CB 0.713 38.833 38.000 0.200 0.000 1.352 264 I HN 0.704 nan 8.210 nan 0.000 0.597 265 K N 1.942 122.368 120.400 0.043 0.000 2.380 265 K HA 0.292 4.612 4.320 0.000 0.000 0.198 265 K C -0.384 175.938 176.600 -0.462 0.000 1.070 265 K CA -0.003 56.178 56.287 -0.177 0.000 1.040 265 K CB 0.292 32.691 32.500 -0.168 0.000 0.903 265 K HN 0.616 nan 8.250 nan 0.000 0.549 266 H N 0.171 119.285 119.070 0.073 0.000 2.679 266 H HA 0.283 4.839 4.556 0.000 0.000 0.360 266 H C -1.574 173.804 175.328 0.083 0.000 1.105 266 H CA -1.012 55.080 56.048 0.072 0.000 1.196 266 H CB 2.285 32.093 29.762 0.076 0.000 1.636 266 H HN -0.124 nan 8.280 nan 0.000 0.531 267 L N 2.091 123.426 121.223 0.187 0.000 2.349 267 L HA 0.590 4.930 4.340 0.000 0.000 0.278 267 L C -0.100 176.862 176.870 0.153 0.000 0.996 267 L CA -0.191 54.745 54.840 0.159 0.000 0.825 267 L CB 1.525 43.681 42.059 0.161 0.000 1.243 267 L HN 0.769 nan 8.230 nan 0.000 0.412 268 G N 4.037 112.938 108.800 0.167 0.000 2.400 268 G HA2 0.642 4.602 3.960 0.000 0.000 0.333 268 G HA3 0.642 4.602 3.960 0.000 0.000 0.333 268 G C -1.624 173.370 174.900 0.157 0.000 1.143 268 G CA -0.505 44.694 45.100 0.166 0.000 0.914 268 G HN 0.487 nan 8.290 nan 0.000 0.480 269 V N 1.746 121.693 119.914 0.054 0.000 2.577 269 V HA 0.372 4.492 4.120 0.000 0.000 0.303 269 V C -1.360 174.755 176.094 0.035 0.000 1.042 269 V CA -0.797 61.596 62.300 0.156 0.000 0.872 269 V CB 1.464 33.431 31.823 0.240 0.000 0.998 269 V HN 0.686 nan 8.190 nan 0.000 0.423 270 Y N 4.961 125.375 120.300 0.190 0.000 2.331 270 Y HA 0.783 5.333 4.550 0.000 0.000 0.338 270 Y C -0.005 175.953 175.900 0.097 0.000 0.992 270 Y CA -0.554 57.637 58.100 0.152 0.000 1.121 270 Y CB 1.838 40.371 38.460 0.122 0.000 1.184 270 Y HN 0.561 nan 8.280 nan 0.000 0.469 271 I N 3.102 123.742 120.570 0.116 0.000 2.743 271 I HA 0.187 4.357 4.170 0.000 0.000 0.292 271 I C -1.170 174.933 176.117 -0.022 0.000 1.343 271 I CA -0.627 60.627 61.300 -0.076 0.000 1.038 271 I CB 1.420 39.069 38.000 -0.586 0.000 1.311 271 I HN 0.644 nan 8.210 nan 0.000 0.426 272 N N 5.089 123.795 118.700 0.011 0.000 2.458 272 N HA -0.012 4.728 4.740 0.000 0.000 0.258 272 N C 0.133 175.689 175.510 0.076 0.000 1.219 272 N CA 0.856 53.937 53.050 0.052 0.000 0.902 272 N CB 0.322 38.844 38.487 0.059 0.000 1.076 272 N HN 0.773 nan 8.380 nan 0.000 0.455 273 N N 1.369 120.108 118.700 0.066 0.000 2.815 273 N HA -0.188 4.552 4.740 0.000 0.000 0.248 273 N C 0.651 176.205 175.510 0.074 0.000 1.110 273 N CA 0.775 53.857 53.050 0.053 0.000 0.699 273 N CB -1.298 37.221 38.487 0.053 0.000 1.040 273 N HN 0.679 nan 8.380 nan 0.000 0.555 274 A N -0.200 122.654 122.820 0.055 0.000 1.927 274 A HA -0.232 4.088 4.320 0.000 0.000 0.220 274 A C 1.827 179.402 177.584 -0.016 0.000 1.185 274 A CA 2.099 54.149 52.037 0.023 0.000 0.639 274 A CB -0.327 18.654 19.000 -0.031 0.000 0.820 274 A HN 0.490 nan 8.150 nan 0.000 0.451 275 D N -0.394 119.981 120.400 -0.042 0.000 2.158 275 D HA -0.156 4.484 4.640 0.000 0.000 0.197 275 D C 2.242 178.466 176.300 -0.126 0.000 0.995 275 D CA 2.137 56.095 54.000 -0.070 0.000 0.846 275 D CB -0.754 40.014 40.800 -0.054 0.000 0.941 275 D HN 0.678 nan 8.370 nan 0.000 0.456 276 T N -2.245 112.181 114.554 -0.214 0.000 3.007 276 T HA -0.169 4.181 4.350 0.000 0.000 0.270 276 T C 1.758 176.160 174.700 -0.498 0.000 1.107 276 T CA 0.777 62.656 62.100 -0.369 0.000 1.118 276 T CB -0.461 68.106 68.868 -0.503 0.000 0.889 276 T HN 0.179 nan 8.240 nan 0.000 0.506 277 Y N 1.047 121.182 120.300 -0.275 0.000 2.497 277 Y HA 0.426 4.976 4.550 0.000 0.000 0.265 277 Y C 2.451 178.237 175.900 -0.189 0.000 1.111 277 Y CA -0.350 57.514 58.100 -0.393 0.000 1.288 277 Y CB 0.074 37.938 38.460 -0.994 0.000 1.082 277 Y HN 0.148 nan 8.280 nan 0.000 0.536 278 K N 0.835 121.222 120.400 -0.022 0.000 2.097 278 K HA -0.214 4.106 4.320 0.000 0.000 0.206 278 K C 1.743 178.371 176.600 0.046 0.000 1.049 278 K CA 1.826 58.124 56.287 0.018 0.000 0.933 278 K CB -0.175 32.310 32.500 -0.025 0.000 0.717 278 K HN 0.555 nan 8.250 nan 0.000 0.442 279 E N 0.802 121.009 120.200 0.013 0.000 2.409 279 E HA -0.150 4.200 4.350 0.000 0.000 0.198 279 E C 1.073 177.700 176.600 0.046 0.000 1.024 279 E CA 0.703 57.112 56.400 0.016 0.000 0.861 279 E CB 0.073 29.763 29.700 -0.016 0.000 0.788 279 E HN 0.192 nan 8.360 nan 0.000 0.521 280 E N 0.940 121.206 120.200 0.111 0.000 2.358 280 E HA -0.050 4.301 4.350 0.000 0.000 0.195 280 E C 2.175 178.861 176.600 0.144 0.000 1.010 280 E CA 0.442 56.933 56.400 0.151 0.000 0.856 280 E CB 0.114 30.015 29.700 0.335 0.000 0.795 280 E HN 0.225 nan 8.360 nan 0.000 0.504 281 V N 1.758 121.777 119.914 0.175 0.000 2.261 281 V HA -0.200 3.920 4.120 0.000 0.000 0.246 281 V C 2.123 178.308 176.094 0.152 0.000 1.047 281 V CA 1.671 64.074 62.300 0.172 0.000 1.015 281 V CB -0.241 31.685 31.823 0.171 0.000 0.642 281 V HN 0.139 nan 8.190 nan 0.000 0.446 282 E N -0.254 120.010 120.200 0.107 0.000 2.285 282 E HA -0.119 4.231 4.350 0.000 0.000 0.194 282 E C 2.094 178.747 176.600 0.088 0.000 0.997 282 E CA 0.560 57.023 56.400 0.104 0.000 0.845 282 E CB -0.139 29.605 29.700 0.073 0.000 0.782 282 E HN 0.569 nan 8.360 nan 0.000 0.491 283 K N 0.899 121.311 120.400 0.021 0.000 2.057 283 K HA -0.045 4.275 4.320 0.000 0.000 0.206 283 K C 2.039 178.577 176.600 -0.104 0.000 1.050 283 K CA 1.082 57.309 56.287 -0.101 0.000 0.935 283 K CB -0.003 32.373 32.500 -0.207 0.000 0.715 283 K HN 0.034 nan 8.250 nan 0.000 0.439 284 A N 1.571 124.392 122.820 0.002 0.000 1.908 284 A HA -0.211 4.109 4.320 0.000 0.000 0.218 284 A C 2.129 179.923 177.584 0.349 0.000 1.181 284 A CA 1.785 53.885 52.037 0.104 0.000 0.627 284 A CB -0.564 18.451 19.000 0.026 0.000 0.818 284 A HN 0.422 nan 8.150 nan 0.000 0.445 285 R N -0.556 120.173 120.500 0.382 0.000 2.092 285 R HA -0.067 4.273 4.340 0.000 0.000 0.231 285 R C 1.849 178.440 176.300 0.485 0.000 1.119 285 R CA 1.655 58.009 56.100 0.424 0.000 0.970 285 R CB -0.438 29.988 30.300 0.210 0.000 0.864 285 R HN 0.266 nan 8.270 nan 0.000 0.440 286 V N 0.168 120.332 119.914 0.417 0.000 2.295 286 V HA -0.246 3.874 4.120 0.000 0.000 0.246 286 V C 1.970 178.446 176.094 0.637 0.000 1.049 286 V CA 1.613 64.235 62.300 0.536 0.000 1.024 286 V CB -0.690 31.349 31.823 0.360 0.000 0.648 286 V HN 0.323 nan 8.190 nan 0.000 0.447 287 Y N -0.269 120.205 120.300 0.289 0.000 2.207 287 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 287 Y C 2.490 178.510 175.900 0.201 0.000 1.156 287 Y CA 1.270 59.497 58.100 0.212 0.000 1.182 287 Y CB -1.286 37.266 38.460 0.154 0.000 0.979 287 Y HN 0.487 nan 8.280 nan 0.000 0.521 288 Y N -0.515 120.006 120.300 0.368 0.000 2.128 288 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 288 Y C 2.319 178.381 175.900 0.270 0.000 1.154 288 Y CA 1.623 59.903 58.100 0.299 0.000 1.149 288 Y CB -1.249 37.433 38.460 0.371 0.000 0.976 288 Y HN 0.036 nan 8.280 nan 0.000 0.505 289 F N 1.084 120.781 119.950 -0.422 0.000 2.146 289 F HA 0.067 4.594 4.527 0.000 0.000 0.298 289 F C 2.450 178.050 175.800 -0.333 0.000 1.096 289 F CA 1.648 59.300 58.000 -0.580 0.000 1.275 289 F CB -0.882 37.933 39.000 -0.307 0.000 1.008 289 F HN 0.133 nan 8.300 nan 0.000 0.480 290 G N -0.810 107.883 108.800 -0.179 0.000 2.469 290 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 290 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 290 G C 1.642 176.431 174.900 -0.186 0.000 1.150 290 G CA 1.536 46.567 45.100 -0.115 0.000 0.763 290 G HN 0.390 nan 8.290 nan 0.000 0.561 291 T N -0.438 114.013 114.554 -0.171 0.000 2.770 291 T HA -0.106 4.244 4.350 0.000 0.000 0.263 291 T C 2.012 176.642 174.700 -0.117 0.000 1.039 291 T CA 1.155 63.148 62.100 -0.179 0.000 1.142 291 T CB -0.313 68.413 68.868 -0.237 0.000 0.868 291 T HN 0.297 nan 8.240 nan 0.000 0.435 292 Y N 0.792 120.940 120.300 -0.254 0.000 2.181 292 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 292 Y C 2.249 177.900 175.900 -0.416 0.000 1.146 292 Y CA 0.749 58.724 58.100 -0.208 0.000 1.164 292 Y CB -0.633 37.553 38.460 -0.458 0.000 0.982 292 Y HN 0.288 nan 8.280 nan 0.000 0.515 293 Y N 0.192 119.937 120.300 -0.926 0.000 2.128 293 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 293 Y C 2.472 178.087 175.900 -0.475 0.000 1.154 293 Y CA 1.978 59.566 58.100 -0.854 0.000 1.149 293 Y CB -0.932 36.967 38.460 -0.935 0.000 0.976 293 Y HN 0.125 nan 8.280 nan 0.000 0.505 294 A N -0.809 121.822 122.820 -0.315 0.000 1.883 294 A HA -0.253 4.067 4.320 0.000 0.000 0.217 294 A C 2.514 179.940 177.584 -0.263 0.000 1.186 294 A CA 2.150 54.039 52.037 -0.247 0.000 0.624 294 A CB -1.561 17.382 19.000 -0.095 0.000 0.822 294 A HN 0.541 nan 8.150 nan 0.000 0.444 295 S N -0.742 114.818 115.700 -0.234 0.000 2.374 295 S HA -0.276 4.194 4.470 0.000 0.000 0.227 295 S C 2.169 176.596 174.600 -0.289 0.000 1.037 295 S CA 1.920 60.021 58.200 -0.164 0.000 1.024 295 S CB -0.426 62.762 63.200 -0.021 0.000 0.861 295 S HN 0.686 nan 8.310 nan 0.000 0.456 296 Q N 0.126 119.604 119.800 -0.536 0.000 2.084 296 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 296 Q C 2.328 178.138 176.000 -0.317 0.000 0.978 296 Q CA 1.552 57.069 55.803 -0.478 0.000 0.844 296 Q CB -0.302 28.053 28.738 -0.637 0.000 0.898 296 Q HN 0.542 nan 8.270 nan 0.000 0.426 297 L N 0.083 121.064 121.223 -0.404 0.000 2.056 297 L HA -0.189 4.151 4.340 0.000 0.000 0.207 297 L C 2.299 179.102 176.870 -0.112 0.000 1.078 297 L CA 0.965 55.640 54.840 -0.275 0.000 0.749 297 L CB -0.406 41.445 42.059 -0.347 0.000 0.901 297 L HN 0.239 nan 8.230 nan 0.000 0.433 298 I N 0.060 120.587 120.570 -0.071 0.000 2.202 298 I HA -0.244 3.926 4.170 0.000 0.000 0.242 298 I C 2.781 178.980 176.117 0.136 0.000 1.091 298 I CA 1.226 62.565 61.300 0.066 0.000 1.368 298 I CB -0.459 37.626 38.000 0.142 0.000 1.058 298 I HN 0.163 nan 8.210 nan 0.000 0.410 299 A N 0.919 123.806 122.820 0.111 0.000 2.015 299 A HA 0.118 4.438 4.320 0.000 0.000 0.219 299 A C 1.613 179.212 177.584 0.024 0.000 1.163 299 A CA 0.831 52.952 52.037 0.141 0.000 0.646 299 A CB -0.774 18.286 19.000 0.100 0.000 0.806 299 A HN 0.354 nan 8.150 nan 0.000 0.448 300 A N 1.114 123.945 122.820 0.019 0.000 2.545 300 A HA 0.453 4.773 4.320 0.000 0.000 0.253 300 A C -2.216 175.308 177.584 -0.100 0.000 1.074 300 A CA -0.873 51.144 52.037 -0.033 0.000 0.760 300 A CB -0.397 18.650 19.000 0.078 0.000 1.005 300 A HN 0.298 nan 8.150 nan 0.000 0.506 301 P HA 0.179 nan 4.420 nan 0.000 0.273 301 P C 0.820 178.123 177.300 0.005 0.000 1.250 301 P CA -0.289 62.742 63.100 -0.115 0.000 0.793 301 P CB 0.592 32.183 31.700 -0.182 0.000 1.011 302 S N 0.302 115.993 115.700 -0.014 0.000 2.447 302 S HA -0.115 4.355 4.470 0.000 0.000 0.233 302 S C 1.508 176.082 174.600 -0.043 0.000 1.006 302 S CA 0.974 59.168 58.200 -0.010 0.000 0.957 302 S CB -0.937 62.260 63.200 -0.005 0.000 0.773 302 S HN 0.640 nan 8.310 nan 0.000 0.507 303 N N 0.760 119.436 118.700 -0.040 0.000 2.309 303 N HA -0.138 4.602 4.740 0.000 0.000 0.182 303 N C 1.177 176.620 175.510 -0.113 0.000 1.018 303 N CA 1.274 54.282 53.050 -0.069 0.000 0.876 303 N CB -0.583 37.838 38.487 -0.110 0.000 0.972 303 N HN 0.491 nan 8.380 nan 0.000 0.434 304 Y N 0.192 120.460 120.300 -0.053 0.000 2.343 304 Y HA 0.226 4.776 4.550 0.000 0.000 0.294 304 Y C 1.080 176.952 175.900 -0.046 0.000 1.122 304 Y CA 0.164 58.262 58.100 -0.004 0.000 1.173 304 Y CB 0.111 38.625 38.460 0.090 0.000 1.077 304 Y HN 0.112 nan 8.280 nan 0.000 0.542 305 C N 3.174 122.537 119.300 0.105 0.000 2.206 305 C HA 0.479 4.939 4.460 0.000 0.000 0.324 305 C C -0.324 174.609 174.990 -0.094 0.000 1.120 305 C CA -0.882 58.141 59.018 0.008 0.000 1.546 305 C CB -2.513 25.239 27.740 0.020 0.000 2.023 305 C HN 0.552 nan 8.230 nan 0.000 0.448 306 N N 4.402 122.971 118.700 -0.219 0.000 2.545 306 N HA 0.667 5.407 4.740 0.000 0.000 0.289 306 N C -2.490 172.859 175.510 -0.268 0.000 1.279 306 N CA -1.679 51.109 53.050 -0.437 0.000 0.824 306 N CB 0.764 38.522 38.487 -1.214 0.000 1.395 306 N HN 0.058 nan 8.380 nan 0.000 0.526 307 P HA -0.132 nan 4.420 nan 0.000 0.216 307 P C 1.074 178.367 177.300 -0.012 0.000 1.150 307 P CA 0.857 63.936 63.100 -0.036 0.000 0.837 307 P CB 0.166 31.904 31.700 0.063 0.000 0.786 308 V N 0.283 120.178 119.914 -0.031 0.000 2.323 308 V HA -0.192 3.928 4.120 0.000 0.000 0.244 308 V C 2.558 178.654 176.094 0.004 0.000 1.041 308 V CA 2.417 64.733 62.300 0.025 0.000 1.025 308 V CB -1.741 30.132 31.823 0.082 0.000 0.656 308 V HN 0.257 nan 8.190 nan 0.000 0.451 309 S N 0.261 115.935 115.700 -0.042 0.000 2.428 309 S HA -0.107 4.363 4.470 0.000 0.000 0.230 309 S C 1.907 176.508 174.600 0.002 0.000 1.014 309 S CA 1.343 59.537 58.200 -0.009 0.000 0.957 309 S CB -0.409 62.783 63.200 -0.013 0.000 0.784 309 S HN 0.389 nan 8.310 nan 0.000 0.499 310 L N 2.929 124.141 121.223 -0.017 0.000 2.072 310 L HA 0.030 4.370 4.340 0.000 0.000 0.205 310 L C 2.610 179.495 176.870 0.025 0.000 1.079 310 L CA 2.096 56.935 54.840 -0.003 0.000 0.752 310 L CB -1.052 40.995 42.059 -0.020 0.000 0.906 310 L HN 0.527 nan 8.230 nan 0.000 0.436 311 S N -0.670 115.049 115.700 0.032 0.000 2.382 311 S HA -0.177 4.293 4.470 0.000 0.000 0.228 311 S C 1.853 176.483 174.600 0.050 0.000 1.027 311 S CA 1.236 59.469 58.200 0.055 0.000 0.991 311 S CB -0.932 62.315 63.200 0.079 0.000 0.823 311 S HN 0.535 nan 8.310 nan 0.000 0.469 312 N N 2.913 121.639 118.700 0.042 0.000 2.104 312 N HA 0.025 4.765 4.740 0.000 0.000 0.190 312 N C 1.974 177.505 175.510 0.035 0.000 1.024 312 N CA 1.601 54.671 53.050 0.033 0.000 0.853 312 N CB -1.043 37.467 38.487 0.038 0.000 1.008 312 N HN 0.629 nan 8.380 nan 0.000 0.424 313 A N 0.773 123.629 122.820 0.059 0.000 1.933 313 A HA 0.039 4.359 4.320 0.000 0.000 0.218 313 A C 2.336 179.995 177.584 0.125 0.000 1.175 313 A CA 1.857 53.957 52.037 0.105 0.000 0.628 313 A CB -0.727 18.333 19.000 0.100 0.000 0.814 313 A HN 0.326 nan 8.150 nan 0.000 0.444 314 A N -0.617 122.256 122.820 0.088 0.000 1.898 314 A HA 0.040 4.360 4.320 0.000 0.000 0.216 314 A C 2.203 179.780 177.584 -0.012 0.000 1.181 314 A CA 1.616 53.700 52.037 0.078 0.000 0.620 314 A CB -0.860 18.189 19.000 0.081 0.000 0.819 314 A HN 0.359 nan 8.150 nan 0.000 0.442 315 V N 0.302 120.164 119.914 -0.087 0.000 2.332 315 V HA -0.295 3.825 4.120 0.000 0.000 0.248 315 V C 2.566 178.469 176.094 -0.318 0.000 1.055 315 V CA 2.411 64.496 62.300 -0.358 0.000 1.038 315 V CB -0.694 30.920 31.823 -0.348 0.000 0.651 315 V HN 0.836 nan 8.190 nan 0.000 0.450 316 E N -0.127 120.000 120.200 -0.121 0.000 2.110 316 E HA -0.259 4.091 4.350 0.000 0.000 0.193 316 E C 2.184 178.754 176.600 -0.050 0.000 0.988 316 E CA 1.452 57.814 56.400 -0.064 0.000 0.804 316 E CB -0.153 29.572 29.700 0.042 0.000 0.745 316 E HN 0.455 nan 8.360 nan 0.000 0.458 317 L N 0.973 122.202 121.223 0.011 0.000 2.017 317 L HA -0.076 4.264 4.340 0.000 0.000 0.208 317 L C 2.358 179.198 176.870 -0.050 0.000 1.073 317 L CA 2.210 57.048 54.840 -0.003 0.000 0.745 317 L CB -0.754 41.304 42.059 -0.002 0.000 0.894 317 L HN 0.213 nan 8.230 nan 0.000 0.432 318 A N -1.201 121.582 122.820 -0.062 0.000 1.933 318 A HA -0.271 4.049 4.320 0.000 0.000 0.218 318 A C 2.188 179.778 177.584 0.009 0.000 1.175 318 A CA 1.887 53.920 52.037 -0.006 0.000 0.628 318 A CB -0.591 18.446 19.000 0.061 0.000 0.814 318 A HN 0.667 nan 8.150 nan 0.000 0.444 319 Q N -0.464 119.286 119.800 -0.083 0.000 2.084 319 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 319 Q C 2.033 178.014 176.000 -0.031 0.000 0.978 319 Q CA 1.698 57.484 55.803 -0.027 0.000 0.844 319 Q CB -0.175 28.514 28.738 -0.082 0.000 0.898 319 Q HN 0.642 nan 8.270 nan 0.000 0.426 320 K N 0.226 120.580 120.400 -0.077 0.000 2.148 320 K HA -0.054 4.266 4.320 0.000 0.000 0.204 320 K C 1.573 178.132 176.600 -0.068 0.000 1.050 320 K CA 0.787 57.011 56.287 -0.106 0.000 0.942 320 K CB 0.160 32.544 32.500 -0.194 0.000 0.724 320 K HN 0.177 nan 8.250 nan 0.000 0.446 321 L N 0.729 121.929 121.223 -0.039 0.000 2.640 321 L HA 0.106 4.446 4.340 0.000 0.000 0.230 321 L C -0.280 176.603 176.870 0.022 0.000 1.123 321 L CA -0.193 54.632 54.840 -0.025 0.000 0.900 321 L CB -0.084 41.952 42.059 -0.039 0.000 1.146 321 L HN 0.205 nan 8.230 nan 0.000 0.484 322 N N 0.984 119.706 118.700 0.037 0.000 2.735 322 N HA -0.167 4.573 4.740 0.000 0.000 0.248 322 N C -0.299 175.266 175.510 0.093 0.000 1.083 322 N CA 0.725 53.813 53.050 0.064 0.000 0.703 322 N CB -1.435 37.075 38.487 0.038 0.000 1.005 322 N HN 0.319 nan 8.380 nan 0.000 0.550 323 L N 0.570 121.869 121.223 0.127 0.000 2.399 323 L HA 0.266 4.606 4.340 0.000 0.000 0.266 323 L C 1.224 178.211 176.870 0.194 0.000 1.114 323 L CA -0.435 54.504 54.840 0.164 0.000 0.804 323 L CB 0.695 42.864 42.059 0.182 0.000 1.146 323 L HN 0.009 nan 8.230 nan 0.000 0.451 324 E N 0.832 121.111 120.200 0.132 0.000 2.390 324 E HA 0.246 4.596 4.350 0.000 0.000 0.261 324 E C -1.491 175.209 176.600 0.166 0.000 1.076 324 E CA 0.091 56.526 56.400 0.059 0.000 0.905 324 E CB 0.832 30.524 29.700 -0.012 0.000 0.984 324 E HN 0.410 nan 8.360 nan 0.000 0.427 325 Y N -0.716 119.611 120.300 0.046 0.000 2.571 325 Y HA 0.616 5.166 4.550 0.000 0.000 0.341 325 Y C -1.110 174.822 175.900 0.055 0.000 1.076 325 Y CA -1.315 56.828 58.100 0.073 0.000 1.029 325 Y CB 1.425 39.937 38.460 0.087 0.000 1.308 325 Y HN 0.299 nan 8.280 nan 0.000 0.461 326 K N 3.233 123.767 120.400 0.223 0.000 2.535 326 K HA 0.584 4.904 4.320 0.000 0.000 0.251 326 K C -2.244 174.535 176.600 0.298 0.000 0.942 326 K CA -0.693 55.705 56.287 0.186 0.000 0.798 326 K CB 1.651 34.198 32.500 0.078 0.000 1.267 326 K HN 0.744 nan 8.250 nan 0.000 0.434 327 I N 5.035 125.766 120.570 0.269 0.000 2.355 327 I HA 0.282 4.452 4.170 0.000 0.000 0.288 327 I C -0.671 175.578 176.117 0.219 0.000 0.999 327 I CA -1.031 60.422 61.300 0.253 0.000 1.163 327 I CB 1.006 39.133 38.000 0.211 0.000 1.316 327 I HN 0.524 nan 8.210 nan 0.000 0.454 328 L N 6.106 127.477 121.223 0.248 0.000 2.276 328 L HA 0.615 4.955 4.340 0.000 0.000 0.286 328 L C 0.937 177.913 176.870 0.177 0.000 1.061 328 L CA 0.181 55.130 54.840 0.180 0.000 0.807 328 L CB 0.902 43.027 42.059 0.111 0.000 1.177 328 L HN 0.695 nan 8.230 nan 0.000 0.429 329 G N 2.029 110.902 108.800 0.122 0.000 2.557 329 G HA2 0.462 4.422 3.960 0.000 0.000 0.302 329 G HA3 0.462 4.422 3.960 0.000 0.000 0.302 329 G C 0.888 175.827 174.900 0.064 0.000 1.311 329 G CA -0.591 44.568 45.100 0.097 0.000 1.030 329 G HN 0.357 nan 8.290 nan 0.000 0.509 330 V N 0.844 120.779 119.914 0.035 0.000 2.332 330 V HA -0.153 3.967 4.120 0.000 0.000 0.248 330 V C 3.449 179.546 176.094 0.006 0.000 1.055 330 V CA 3.127 65.427 62.300 -0.000 0.000 1.038 330 V CB -1.128 30.686 31.823 -0.015 0.000 0.651 330 V HN 0.900 nan 8.190 nan 0.000 0.450 331 K N 0.097 120.508 120.400 0.018 0.000 2.097 331 K HA -0.246 4.074 4.320 0.000 0.000 0.206 331 K C 1.884 178.497 176.600 0.022 0.000 1.049 331 K CA 1.857 58.154 56.287 0.017 0.000 0.933 331 K CB -0.721 31.791 32.500 0.020 0.000 0.717 331 K HN 0.747 nan 8.250 nan 0.000 0.442 332 E N 0.480 120.700 120.200 0.033 0.000 2.072 332 E HA -0.018 4.332 4.350 0.000 0.000 0.191 332 E C 2.176 178.794 176.600 0.030 0.000 0.985 332 E CA 1.066 57.487 56.400 0.036 0.000 0.801 332 E CB -0.295 29.435 29.700 0.050 0.000 0.750 332 E HN 0.460 nan 8.360 nan 0.000 0.452 333 L N 1.198 122.439 121.223 0.030 0.000 2.079 333 L HA -0.208 4.132 4.340 0.000 0.000 0.210 333 L C 2.363 179.243 176.870 0.017 0.000 1.081 333 L CA 1.325 56.183 54.840 0.029 0.000 0.752 333 L CB -0.440 41.639 42.059 0.032 0.000 0.896 333 L HN 0.137 nan 8.230 nan 0.000 0.433 334 E N 0.102 120.306 120.200 0.006 0.000 2.077 334 E HA -0.234 4.116 4.350 0.000 0.000 0.193 334 E C 2.422 179.030 176.600 0.013 0.000 0.989 334 E CA 1.409 57.812 56.400 0.004 0.000 0.800 334 E CB -0.120 29.580 29.700 -0.000 0.000 0.746 334 E HN 0.632 nan 8.360 nan 0.000 0.452 335 E N 1.227 121.437 120.200 0.016 0.000 2.110 335 E HA -0.122 4.228 4.350 0.000 0.000 0.193 335 E C 1.871 178.484 176.600 0.020 0.000 0.988 335 E CA 1.038 57.448 56.400 0.017 0.000 0.804 335 E CB -0.859 28.852 29.700 0.018 0.000 0.745 335 E HN 0.193 nan 8.360 nan 0.000 0.458 336 L N -0.601 120.637 121.223 0.026 0.000 2.610 336 L HA 0.114 4.454 4.340 0.000 0.000 0.232 336 L C 0.577 177.469 176.870 0.037 0.000 1.149 336 L CA 0.583 55.442 54.840 0.032 0.000 0.872 336 L CB -0.077 42.007 42.059 0.042 0.000 0.992 336 L HN 0.263 nan 8.230 nan 0.000 0.447 337 K N -0.466 119.953 120.400 0.032 0.000 3.117 337 K HA -0.201 4.119 4.320 0.000 0.000 0.269 337 K C 0.060 176.689 176.600 0.050 0.000 1.098 337 K CA 0.561 56.870 56.287 0.035 0.000 0.785 337 K CB -1.563 30.958 32.500 0.034 0.000 1.242 337 K HN 0.320 nan 8.250 nan 0.000 0.491 338 M N 0.625 120.260 119.600 0.060 0.000 3.596 338 M HA 0.020 4.500 4.480 0.000 0.000 0.212 338 M C 1.699 178.041 176.300 0.070 0.000 1.519 338 M CA 0.533 55.891 55.300 0.096 0.000 1.670 338 M CB 0.093 32.802 32.600 0.181 0.000 1.113 338 M HN 0.422 nan 8.290 nan 0.000 0.565 339 G N 0.433 109.264 108.800 0.051 0.000 2.443 339 G HA2 -0.084 3.876 3.960 0.000 0.000 0.219 339 G HA3 -0.084 3.876 3.960 0.000 0.000 0.219 339 G C 1.474 176.387 174.900 0.022 0.000 1.131 339 G CA 0.965 46.083 45.100 0.029 0.000 0.775 339 G HN 0.661 nan 8.290 nan 0.000 0.547 340 A N 0.332 123.180 122.820 0.047 0.000 1.840 340 A HA 0.033 4.353 4.320 0.000 0.000 0.214 340 A C 2.193 179.791 177.584 0.023 0.000 1.198 340 A CA 1.599 53.654 52.037 0.030 0.000 0.608 340 A CB -0.803 18.208 19.000 0.019 0.000 0.839 340 A HN 0.375 nan 8.150 nan 0.000 0.443 341 Y N 0.828 121.088 120.300 -0.067 0.000 2.097 341 Y HA -0.181 4.370 4.550 0.000 0.000 0.282 341 Y C 1.938 177.793 175.900 -0.074 0.000 1.152 341 Y CA 1.755 59.820 58.100 -0.057 0.000 1.136 341 Y CB -0.769 37.697 38.460 0.010 0.000 0.975 341 Y HN 0.197 nan 8.280 nan 0.000 0.498 342 L N -0.743 120.349 121.223 -0.218 0.000 2.131 342 L HA -0.239 4.101 4.340 0.000 0.000 0.210 342 L C 2.550 179.282 176.870 -0.230 0.000 1.092 342 L CA 1.488 56.145 54.840 -0.305 0.000 0.759 342 L CB -0.706 41.236 42.059 -0.195 0.000 0.903 342 L HN 0.128 nan 8.230 nan 0.000 0.435 343 S N -0.630 114.944 115.700 -0.210 0.000 2.382 343 S HA -0.150 4.320 4.470 0.000 0.000 0.228 343 S C 2.042 176.290 174.600 -0.587 0.000 1.027 343 S CA 1.198 59.220 58.200 -0.296 0.000 0.991 343 S CB -0.175 62.872 63.200 -0.254 0.000 0.823 343 S HN 0.180 nan 8.310 nan 0.000 0.469 344 V N 1.251 120.807 119.914 -0.597 0.000 2.343 344 V HA -0.138 3.982 4.120 0.000 0.000 0.247 344 V C 2.419 178.379 176.094 -0.223 0.000 1.051 344 V CA 1.961 63.925 62.300 -0.559 0.000 1.036 344 V CB -1.192 30.485 31.823 -0.242 0.000 0.654 344 V HN 0.592 nan 8.190 nan 0.000 0.451 345 G N -1.201 107.499 108.800 -0.166 0.000 2.920 345 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 345 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 345 G C 1.473 176.344 174.900 -0.048 0.000 1.159 345 G CA -0.017 45.039 45.100 -0.075 0.000 0.784 345 G HN 0.440 nan 8.290 nan 0.000 0.535 346 K N 0.242 120.605 120.400 -0.061 0.000 2.063 346 K HA -0.073 4.247 4.320 0.000 0.000 0.208 346 K C 2.520 179.141 176.600 0.035 0.000 1.048 346 K CA 1.105 57.385 56.287 -0.012 0.000 0.928 346 K CB -0.173 32.334 32.500 0.011 0.000 0.713 346 K HN 0.255 nan 8.250 nan 0.000 0.442 347 G N 0.404 109.251 108.800 0.079 0.000 2.776 347 G HA2 -0.103 3.857 3.960 0.000 0.000 0.209 347 G HA3 -0.103 3.857 3.960 0.000 0.000 0.209 347 G C 0.339 175.270 174.900 0.051 0.000 1.145 347 G CA -0.040 45.112 45.100 0.087 0.000 0.791 347 G HN 0.165 nan 8.290 nan 0.000 0.530 348 S N -0.177 115.548 115.700 0.041 0.000 2.617 348 S HA 0.387 4.857 4.470 0.000 0.000 0.283 348 S C 1.646 176.213 174.600 -0.055 0.000 1.189 348 S CA -0.608 57.613 58.200 0.035 0.000 1.036 348 S CB 0.898 64.167 63.200 0.115 0.000 1.014 348 S HN 0.282 nan 8.310 nan 0.000 0.522 349 M N 2.583 122.065 119.600 -0.197 0.000 2.562 349 M HA 0.202 4.682 4.480 0.000 0.000 0.257 349 M C -0.872 175.184 176.300 -0.407 0.000 1.099 349 M CA 0.594 55.694 55.300 -0.335 0.000 1.099 349 M CB -0.411 31.910 32.600 -0.466 0.000 1.427 349 M HN 0.518 nan 8.290 nan 0.000 0.489 350 Y N 2.131 122.437 120.300 0.011 0.000 2.326 350 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 350 Y C -2.246 173.659 175.900 0.009 0.000 1.023 350 Y CA -2.752 55.356 58.100 0.014 0.000 1.143 350 Y CB 0.234 38.709 38.460 0.025 0.000 1.183 350 Y HN 0.007 nan 8.280 nan 0.000 0.485 351 P HA 0.004 nan 4.420 nan 0.000 0.269 351 P C -0.692 176.657 177.300 0.083 0.000 1.209 351 P CA -0.189 62.956 63.100 0.075 0.000 0.776 351 P CB 0.587 32.326 31.700 0.065 0.000 0.876 352 N N 2.402 121.108 118.700 0.009 0.000 2.441 352 N HA 0.108 4.848 4.740 0.000 0.000 0.251 352 N C -0.079 175.496 175.510 0.108 0.000 1.242 352 N CA 0.558 53.608 53.050 0.000 0.000 0.898 352 N CB 0.109 38.407 38.487 -0.316 0.000 1.100 352 N HN 0.194 nan 8.380 nan 0.000 0.443 353 K N 1.692 122.221 120.400 0.215 0.000 2.507 353 K HA 0.286 4.606 4.320 0.000 0.000 0.251 353 K C -1.345 175.440 176.600 0.308 0.000 0.943 353 K CA -0.523 55.900 56.287 0.228 0.000 0.794 353 K CB 1.584 34.174 32.500 0.151 0.000 1.188 353 K HN 0.416 nan 8.250 nan 0.000 0.428 354 F N 4.264 124.313 119.950 0.165 0.000 2.385 354 F HA 0.452 4.979 4.527 0.000 0.000 0.360 354 F C -0.092 175.740 175.800 0.053 0.000 1.122 354 F CA -0.996 57.045 58.000 0.069 0.000 1.090 354 F CB 0.489 39.493 39.000 0.007 0.000 1.150 354 F HN 0.400 nan 8.300 nan 0.000 0.472 355 I N 6.209 126.738 120.570 -0.068 0.000 2.395 355 I HA 0.171 4.341 4.170 0.000 0.000 0.289 355 I C -0.454 175.785 176.117 0.203 0.000 1.023 355 I CA -0.164 61.194 61.300 0.097 0.000 1.350 355 I CB 0.800 38.816 38.000 0.026 0.000 1.409 355 I HN 0.606 nan 8.210 nan 0.000 0.507 356 H N 7.161 126.401 119.070 0.284 0.000 3.036 356 H HA 0.491 5.047 4.556 0.000 0.000 0.295 356 H C -1.364 174.184 175.328 0.368 0.000 1.124 356 H CA -0.733 55.539 56.048 0.373 0.000 1.507 356 H CB 0.761 30.802 29.762 0.464 0.000 1.591 356 H HN 0.467 nan 8.280 nan 0.000 0.510 357 L N 3.793 125.391 121.223 0.625 0.000 2.344 357 L HA 0.516 4.856 4.340 0.000 0.000 0.272 357 L C -0.145 177.110 176.870 0.642 0.000 1.035 357 L CA -0.747 54.403 54.840 0.517 0.000 0.807 357 L CB 2.000 44.291 42.059 0.387 0.000 1.237 357 L HN 0.547 nan 8.230 nan 0.000 0.442 358 T N 0.351 115.161 114.554 0.427 0.000 2.879 358 T HA 0.312 4.662 4.350 0.000 0.000 0.290 358 T C -1.240 173.636 174.700 0.293 0.000 0.993 358 T CA -0.456 61.819 62.100 0.291 0.000 0.975 358 T CB 1.230 70.155 68.868 0.095 0.000 0.981 358 T HN 0.343 nan 8.240 nan 0.000 0.439 359 Y N 2.977 123.415 120.300 0.230 0.000 2.330 359 Y HA 0.630 5.180 4.550 0.000 0.000 0.336 359 Y C -0.125 175.792 175.900 0.030 0.000 1.036 359 Y CA -0.692 57.508 58.100 0.165 0.000 1.125 359 Y CB 0.841 39.473 38.460 0.287 0.000 1.194 359 Y HN 0.477 nan 8.280 nan 0.000 0.469 360 K N 4.384 124.333 120.400 -0.751 0.000 2.426 360 K HA 0.432 4.752 4.320 0.000 0.000 0.254 360 K C -0.844 175.257 176.600 -0.832 0.000 0.936 360 K CA -0.606 55.308 56.287 -0.621 0.000 0.801 360 K CB 1.285 33.614 32.500 -0.285 0.000 1.139 360 K HN 0.776 nan 8.250 nan 0.000 0.424 361 S N 2.243 117.621 115.700 -0.536 0.000 2.568 361 S HA 0.102 4.572 4.470 0.000 0.000 0.282 361 S C 0.404 174.909 174.600 -0.159 0.000 1.338 361 S CA -0.302 57.759 58.200 -0.232 0.000 1.045 361 S CB 0.843 64.044 63.200 0.001 0.000 0.873 361 S HN 0.698 nan 8.310 nan 0.000 0.516 362 K N 1.408 121.752 120.400 -0.094 0.000 2.188 362 K HA 0.532 4.852 4.320 0.000 0.000 0.246 362 K C 1.145 177.723 176.600 -0.036 0.000 1.026 362 K CA -0.003 56.250 56.287 -0.056 0.000 0.871 362 K CB -1.064 31.419 32.500 -0.029 0.000 1.042 362 K HN 1.708 nan 8.250 nan 0.000 0.509 363 G N 0.073 108.857 108.800 -0.027 0.000 2.697 363 G HA2 -0.158 3.802 3.960 0.000 0.000 0.240 363 G HA3 -0.158 3.802 3.960 0.000 0.000 0.240 363 G C -0.711 174.177 174.900 -0.020 0.000 1.346 363 G CA 0.071 45.160 45.100 -0.018 0.000 0.887 363 G HN 0.962 nan 8.290 nan 0.000 0.569 364 D N -0.158 120.234 120.400 -0.013 0.000 2.350 364 D HA 0.396 5.036 4.640 0.000 0.000 0.249 364 D C 0.548 176.841 176.300 -0.012 0.000 1.119 364 D CA -0.131 53.861 54.000 -0.013 0.000 0.886 364 D CB 1.622 42.416 40.800 -0.010 0.000 1.195 364 D HN 0.377 nan 8.370 nan 0.000 0.437 365 V N 3.663 123.568 119.914 -0.015 0.000 2.408 365 V HA 0.068 4.188 4.120 0.000 0.000 0.267 365 V C 1.347 177.436 176.094 -0.009 0.000 1.047 365 V CA 0.035 62.329 62.300 -0.011 0.000 0.937 365 V CB 1.018 32.832 31.823 -0.015 0.000 0.999 365 V HN 0.450 nan 8.190 nan 0.000 0.472 366 K N 2.939 123.335 120.400 -0.006 0.000 2.367 366 K HA 0.240 4.560 4.320 0.000 0.000 0.195 366 K C 0.335 176.921 176.600 -0.024 0.000 1.060 366 K CA -0.083 56.196 56.287 -0.013 0.000 1.022 366 K CB 0.577 33.071 32.500 -0.010 0.000 0.894 366 K HN 0.323 nan 8.250 nan 0.000 0.540 367 K N 1.615 122.004 120.400 -0.018 0.000 2.482 367 K HA 0.270 4.590 4.320 0.000 0.000 0.251 367 K C -1.733 174.861 176.600 -0.010 0.000 0.936 367 K CA -0.401 55.865 56.287 -0.035 0.000 0.791 367 K CB 1.466 33.952 32.500 -0.023 0.000 1.213 367 K HN -0.219 nan 8.250 nan 0.000 0.428 368 K N 4.205 124.594 120.400 -0.019 0.000 2.274 368 K HA 0.559 4.879 4.320 0.000 0.000 0.262 368 K C -0.654 175.994 176.600 0.080 0.000 0.961 368 K CA -0.635 55.681 56.287 0.047 0.000 0.833 368 K CB 1.453 33.995 32.500 0.070 0.000 1.102 368 K HN 0.486 nan 8.250 nan 0.000 0.436 369 I N 1.848 122.502 120.570 0.141 0.000 2.533 369 I HA 0.390 4.560 4.170 0.000 0.000 0.290 369 I C -0.696 175.535 176.117 0.189 0.000 1.056 369 I CA -0.953 60.466 61.300 0.198 0.000 1.057 369 I CB 2.148 40.273 38.000 0.208 0.000 1.240 369 I HN 0.592 nan 8.210 nan 0.000 0.423 370 A N 7.606 130.545 122.820 0.199 0.000 2.287 370 A HA 0.818 5.138 4.320 0.000 0.000 0.317 370 A C -0.842 176.822 177.584 0.135 0.000 1.220 370 A CA -0.440 51.692 52.037 0.158 0.000 0.835 370 A CB 0.615 19.699 19.000 0.141 0.000 1.180 370 A HN 0.681 nan 8.150 nan 0.000 0.500 371 L N 3.258 124.521 121.223 0.066 0.000 2.287 371 L HA 0.551 4.891 4.340 0.000 0.000 0.287 371 L C -0.824 176.112 176.870 0.110 0.000 1.022 371 L CA -0.815 54.079 54.840 0.090 0.000 0.814 371 L CB 1.677 43.781 42.059 0.075 0.000 1.217 371 L HN 0.393 nan 8.230 nan 0.000 0.420 372 V N 2.191 122.171 119.914 0.112 0.000 2.409 372 V HA 0.649 4.769 4.120 0.000 0.000 0.291 372 V C 0.434 176.565 176.094 0.061 0.000 1.020 372 V CA -0.473 61.872 62.300 0.076 0.000 0.848 372 V CB 1.649 33.536 31.823 0.106 0.000 0.990 372 V HN 0.859 nan 8.190 nan 0.000 0.430 373 G N 3.011 111.816 108.800 0.009 0.000 2.415 373 G HA2 0.506 4.466 3.960 0.000 0.000 0.327 373 G HA3 0.506 4.466 3.960 0.000 0.000 0.327 373 G C -0.672 174.198 174.900 -0.050 0.000 1.182 373 G CA -0.717 44.385 45.100 0.004 0.000 0.924 373 G HN 0.655 nan 8.290 nan 0.000 0.470 374 K N 1.056 121.438 120.400 -0.031 0.000 2.379 374 K HA 0.364 4.684 4.320 0.000 0.000 0.284 374 K C 0.520 177.071 176.600 -0.082 0.000 1.044 374 K CA -0.060 56.191 56.287 -0.061 0.000 0.974 374 K CB 0.520 32.997 32.500 -0.038 0.000 0.962 374 K HN 0.471 nan 8.250 nan 0.000 0.474 375 G N 6.240 114.985 108.800 -0.093 0.000 5.001 375 G HA2 0.249 4.209 3.960 0.000 0.000 0.304 375 G HA3 0.249 4.209 3.960 0.000 0.000 0.304 375 G C -0.455 174.422 174.900 -0.038 0.000 1.400 375 G CA -0.477 44.579 45.100 -0.074 0.000 1.029 375 G HN 0.478 nan 8.290 nan 0.000 0.584 376 I N 2.660 123.206 120.570 -0.040 0.000 2.337 376 I HA 0.132 4.302 4.170 0.000 0.000 0.291 376 I C 1.792 177.909 176.117 0.001 0.000 1.046 376 I CA -0.152 61.142 61.300 -0.010 0.000 1.324 376 I CB 0.631 38.613 38.000 -0.031 0.000 1.409 376 I HN 0.309 nan 8.210 nan 0.000 0.494 377 T N 2.908 117.487 114.554 0.042 0.000 3.023 377 T HA 0.009 4.359 4.350 0.000 0.000 0.266 377 T C 0.225 175.030 174.700 0.175 0.000 1.093 377 T CA 0.590 62.728 62.100 0.064 0.000 1.129 377 T CB 0.025 68.905 68.868 0.020 0.000 0.899 377 T HN 0.336 nan 8.240 nan 0.000 0.491 378 F N 1.177 121.137 119.950 0.017 0.000 2.623 378 F HA 0.472 4.999 4.527 0.000 0.000 0.323 378 F C -2.306 173.518 175.800 0.041 0.000 1.158 378 F CA -1.775 56.242 58.000 0.028 0.000 1.030 378 F CB 1.897 40.914 39.000 0.029 0.000 1.280 378 F HN -0.112 nan 8.300 nan 0.000 0.474 379 D N 2.932 122.843 120.400 -0.814 0.000 2.472 379 D HA 0.228 4.869 4.640 0.000 0.000 0.234 379 D C 0.682 176.506 176.300 -0.793 0.000 1.088 379 D CA 0.156 53.833 54.000 -0.537 0.000 0.882 379 D CB 1.346 41.988 40.800 -0.264 0.000 1.037 379 D HN 0.453 nan 8.370 nan 0.000 0.520 380 S N 2.159 117.556 115.700 -0.505 0.000 2.489 380 S HA 0.164 4.634 4.470 0.000 0.000 0.228 380 S C 1.779 176.310 174.600 -0.116 0.000 0.995 380 S CA 0.617 58.692 58.200 -0.207 0.000 0.934 380 S CB -0.034 63.241 63.200 0.124 0.000 0.771 380 S HN 0.771 nan 8.310 nan 0.000 0.522 381 G N 0.619 109.357 108.800 -0.102 0.000 2.241 381 G HA2 0.135 4.095 3.960 0.000 0.000 0.244 381 G HA3 0.135 4.095 3.960 0.000 0.000 0.244 381 G C 1.202 176.097 174.900 -0.008 0.000 0.998 381 G CA 0.309 45.382 45.100 -0.044 0.000 0.621 381 G HN 1.858 nan 8.290 nan 0.000 0.519 382 G N -0.942 107.855 108.800 -0.005 0.000 2.553 382 G HA2 -0.139 3.821 3.960 0.000 0.000 0.242 382 G HA3 -0.139 3.821 3.960 0.000 0.000 0.242 382 G C 0.464 175.316 174.900 -0.080 0.000 1.277 382 G CA 0.494 45.597 45.100 0.005 0.000 0.910 382 G HN 1.051 nan 8.290 nan 0.000 0.576 383 Y N 1.175 121.441 120.300 -0.057 0.000 2.315 383 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 383 Y C 2.366 178.229 175.900 -0.062 0.000 1.154 383 Y CA 1.964 60.028 58.100 -0.061 0.000 1.229 383 Y CB -0.160 38.247 38.460 -0.089 0.000 0.980 383 Y HN 0.416 nan 8.280 nan 0.000 0.540 384 N N 1.128 119.853 118.700 0.043 0.000 3.254 384 N HA 0.111 4.851 4.740 0.000 0.000 0.308 384 N C -0.760 174.742 175.510 -0.014 0.000 1.281 384 N CA -0.222 52.830 53.050 0.003 0.000 1.212 384 N CB -0.228 38.244 38.487 -0.025 0.000 1.478 384 N HN 0.086 nan 8.380 nan 0.000 0.548 385 L N 0.740 121.950 121.223 -0.021 0.000 2.543 385 L HA -0.037 4.303 4.340 0.000 0.000 0.285 385 L C 0.252 177.110 176.870 -0.021 0.000 1.236 385 L CA 0.367 55.188 54.840 -0.032 0.000 0.871 385 L CB 0.445 42.480 42.059 -0.040 0.000 1.121 385 L HN 0.252 nan 8.230 nan 0.000 0.501 386 K N 5.339 125.725 120.400 -0.023 0.000 2.083 386 K HA 0.223 4.544 4.320 0.000 0.000 0.246 386 K C 0.376 176.972 176.600 -0.008 0.000 1.160 386 K CA 0.555 56.830 56.287 -0.019 0.000 1.060 386 K CB -0.009 32.470 32.500 -0.034 0.000 1.417 386 K HN 0.755 nan 8.250 nan 0.000 0.329 387 A N 1.439 124.255 122.820 -0.008 0.000 2.469 387 A HA 0.285 4.605 4.320 0.000 0.000 0.245 387 A C 0.694 178.275 177.584 -0.006 0.000 1.221 387 A CA -0.165 51.870 52.037 -0.005 0.000 0.946 387 A CB 0.545 19.542 19.000 -0.005 0.000 1.049 387 A HN 0.546 nan 8.150 nan 0.000 0.529 388 A N 1.224 124.039 122.820 -0.007 0.000 2.371 388 A HA 0.589 4.909 4.320 0.000 0.000 0.257 388 A C -2.519 175.062 177.584 -0.006 0.000 1.089 388 A CA -1.243 50.790 52.037 -0.007 0.000 0.794 388 A CB -0.429 18.567 19.000 -0.008 0.000 1.029 388 A HN 0.171 nan 8.150 nan 0.000 0.488 389 P HA 0.223 nan 4.420 nan 0.000 0.262 389 P C 0.991 178.288 177.300 -0.005 0.000 1.182 389 P CA 2.006 65.102 63.100 -0.007 0.000 0.761 389 P CB 0.511 32.208 31.700 -0.006 0.000 0.795 390 G N 2.423 111.215 108.800 -0.013 0.000 2.159 390 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 390 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 390 G C 0.978 175.869 174.900 -0.015 0.000 0.977 390 G CA 0.500 45.589 45.100 -0.018 0.000 0.652 390 G HN 0.615 nan 8.290 nan 0.000 0.531 391 S N -0.514 115.179 115.700 -0.012 0.000 2.562 391 S HA 0.355 4.825 4.470 0.000 0.000 0.221 391 S C 1.496 176.082 174.600 -0.024 0.000 0.975 391 S CA 1.011 59.206 58.200 -0.009 0.000 0.918 391 S CB -0.328 62.868 63.200 -0.007 0.000 0.772 391 S HN 1.221 nan 8.310 nan 0.000 0.531 392 M N 0.129 119.706 119.600 -0.039 0.000 2.461 392 M HA -0.176 4.304 4.480 0.000 0.000 0.203 392 M C 0.723 176.984 176.300 -0.066 0.000 0.428 392 M CA 0.329 55.590 55.300 -0.066 0.000 0.509 392 M CB -1.814 30.731 32.600 -0.092 0.000 1.851 392 M HN 0.510 nan 8.290 nan 0.000 0.834 393 I N 1.594 122.148 120.570 -0.027 0.000 2.423 393 I HA -0.275 3.895 4.170 0.000 0.000 0.254 393 I C 2.110 178.272 176.117 0.076 0.000 1.151 393 I CA 2.406 63.711 61.300 0.007 0.000 1.421 393 I CB -0.062 37.972 38.000 0.056 0.000 1.079 393 I HN 0.568 nan 8.210 nan 0.000 0.431 394 D N 0.541 120.954 120.400 0.022 0.000 2.350 394 D HA -0.228 4.412 4.640 0.000 0.000 0.216 394 D C 1.943 178.196 176.300 -0.078 0.000 0.968 394 D CA 0.758 54.763 54.000 0.010 0.000 0.894 394 D CB -0.313 40.469 40.800 -0.029 0.000 0.909 394 D HN 0.413 nan 8.370 nan 0.000 0.520 395 L N -0.373 120.736 121.223 -0.190 0.000 2.567 395 L HA 0.132 4.472 4.340 0.000 0.000 0.225 395 L C 1.882 178.589 176.870 -0.271 0.000 1.119 395 L CA 0.129 54.693 54.840 -0.460 0.000 0.871 395 L CB -0.045 41.578 42.059 -0.726 0.000 1.036 395 L HN -0.206 nan 8.230 nan 0.000 0.459 396 M N 0.038 119.624 119.600 -0.023 0.000 2.686 396 M HA -0.103 4.377 4.480 0.000 0.000 0.246 396 M C 1.854 178.245 176.300 0.152 0.000 1.096 396 M CA 0.841 56.153 55.300 0.020 0.000 1.076 396 M CB -0.884 31.482 32.600 -0.390 0.000 1.504 396 M HN 0.367 nan 8.290 nan 0.000 0.524 397 K N 0.491 121.054 120.400 0.271 0.000 2.360 397 K HA -0.156 4.164 4.320 0.000 0.000 0.201 397 K C 1.496 178.210 176.600 0.190 0.000 1.046 397 K CA 1.157 57.587 56.287 0.239 0.000 0.945 397 K CB -0.898 31.679 32.500 0.129 0.000 0.750 397 K HN 0.479 nan 8.250 nan 0.000 0.464 398 F N 0.075 119.975 119.950 -0.082 0.000 2.797 398 F HA 0.221 4.748 4.527 0.000 0.000 0.302 398 F C 0.808 176.599 175.800 -0.016 0.000 1.130 398 F CA -0.551 57.426 58.000 -0.038 0.000 1.387 398 F CB 0.120 39.075 39.000 -0.075 0.000 1.107 398 F HN -0.132 nan 8.300 nan 0.000 0.577 399 D N 1.897 122.195 120.400 -0.169 0.000 2.363 399 D HA -0.040 4.600 4.640 0.000 0.000 0.226 399 D C 1.379 177.549 176.300 -0.217 0.000 1.020 399 D CA 0.734 54.530 54.000 -0.341 0.000 0.892 399 D CB 0.018 40.727 40.800 -0.152 0.000 0.900 399 D HN 0.493 nan 8.370 nan 0.000 0.531 400 M N -2.405 117.109 119.600 -0.144 0.000 2.475 400 M HA 0.384 4.864 4.480 0.000 0.000 0.283 400 M C 1.425 177.665 176.300 -0.099 0.000 1.165 400 M CA -0.188 55.054 55.300 -0.098 0.000 0.976 400 M CB 0.150 32.721 32.600 -0.049 0.000 1.428 400 M HN -0.323 nan 8.290 nan 0.000 0.495 401 S N 1.557 117.161 115.700 -0.159 0.000 2.387 401 S HA -0.098 4.372 4.470 0.000 0.000 0.230 401 S C 1.982 176.552 174.600 -0.050 0.000 1.035 401 S CA 1.861 60.003 58.200 -0.098 0.000 1.014 401 S CB -0.843 62.268 63.200 -0.147 0.000 0.836 401 S HN 0.796 nan 8.310 nan 0.000 0.466 402 G N 0.003 108.765 108.800 -0.064 0.000 2.394 402 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 402 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 402 G C 1.723 176.625 174.900 0.004 0.000 1.176 402 G CA 0.908 46.003 45.100 -0.010 0.000 0.786 402 G HN 0.604 nan 8.290 nan 0.000 0.533 403 C N 1.186 120.472 119.300 -0.023 0.000 2.413 403 C HA 0.105 4.565 4.460 0.000 0.000 0.276 403 C C 3.400 178.398 174.990 0.012 0.000 1.248 403 C CA 1.789 60.799 59.018 -0.013 0.000 1.742 403 C CB -1.063 26.650 27.740 -0.044 0.000 2.017 403 C HN 0.519 nan 8.230 nan 0.000 0.481 404 A N 0.256 123.070 122.820 -0.009 0.000 1.902 404 A HA 0.149 4.469 4.320 0.000 0.000 0.217 404 A C 2.501 180.100 177.584 0.025 0.000 1.181 404 A CA 2.165 54.193 52.037 -0.014 0.000 0.623 404 A CB -1.143 17.821 19.000 -0.060 0.000 0.818 404 A HN 0.886 nan 8.150 nan 0.000 0.443 405 A N -0.473 122.365 122.820 0.030 0.000 1.902 405 A HA 0.001 4.321 4.320 0.000 0.000 0.217 405 A C 2.216 179.846 177.584 0.077 0.000 1.181 405 A CA 1.741 53.802 52.037 0.040 0.000 0.623 405 A CB -0.963 18.068 19.000 0.051 0.000 0.818 405 A HN 0.386 nan 8.150 nan 0.000 0.443 406 V N 0.229 120.208 119.914 0.108 0.000 2.287 406 V HA -0.290 3.830 4.120 0.000 0.000 0.248 406 V C 2.556 178.749 176.094 0.164 0.000 1.053 406 V CA 2.132 64.552 62.300 0.199 0.000 1.027 406 V CB -0.784 31.163 31.823 0.206 0.000 0.646 406 V HN 0.581 nan 8.190 nan 0.000 0.447 407 L N 0.161 121.449 121.223 0.108 0.000 2.156 407 L HA -0.010 4.330 4.340 0.000 0.000 0.208 407 L C 2.619 179.534 176.870 0.075 0.000 1.095 407 L CA 1.478 56.364 54.840 0.078 0.000 0.770 407 L CB -1.069 41.112 42.059 0.202 0.000 0.914 407 L HN 0.469 nan 8.230 nan 0.000 0.439 408 G N -0.937 107.946 108.800 0.140 0.000 2.408 408 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 408 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 408 G C 1.798 176.735 174.900 0.062 0.000 1.150 408 G CA 0.730 45.900 45.100 0.116 0.000 0.776 408 G HN 0.438 nan 8.290 nan 0.000 0.542 409 C N 1.030 120.358 119.300 0.048 0.000 2.429 409 C HA 0.148 4.608 4.460 0.000 0.000 0.277 409 C C 3.432 178.407 174.990 -0.026 0.000 1.262 409 C CA 1.614 60.677 59.018 0.075 0.000 1.733 409 C CB -1.058 26.808 27.740 0.210 0.000 2.010 409 C HN 0.539 nan 8.230 nan 0.000 0.483 410 A N -1.060 121.530 122.820 -0.385 0.000 1.940 410 A HA -0.203 4.117 4.320 0.000 0.000 0.219 410 A C 2.027 179.398 177.584 -0.355 0.000 1.176 410 A CA 1.978 53.456 52.037 -0.931 0.000 0.631 410 A CB -1.184 17.000 19.000 -1.361 0.000 0.814 410 A HN 0.856 nan 8.150 nan 0.000 0.446 411 Y N 0.074 120.211 120.300 -0.272 0.000 2.145 411 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 411 Y C 2.543 178.405 175.900 -0.063 0.000 1.145 411 Y CA 1.761 59.765 58.100 -0.160 0.000 1.148 411 Y CB -0.775 37.604 38.460 -0.135 0.000 0.981 411 Y HN 0.364 nan 8.280 nan 0.000 0.507 412 C N -0.750 118.518 119.300 -0.053 0.000 2.453 412 C HA -0.140 4.321 4.460 0.000 0.000 0.277 412 C C 2.793 177.693 174.990 -0.150 0.000 1.262 412 C CA 1.042 60.023 59.018 -0.061 0.000 1.718 412 C CB -1.232 26.567 27.740 0.098 0.000 2.031 412 C HN 0.518 nan 8.230 nan 0.000 0.480 413 V N 1.519 121.351 119.914 -0.137 0.000 2.287 413 V HA -0.136 3.984 4.120 0.000 0.000 0.248 413 V C 2.695 178.547 176.094 -0.404 0.000 1.053 413 V CA 2.496 64.655 62.300 -0.236 0.000 1.027 413 V CB -1.574 30.200 31.823 -0.081 0.000 0.646 413 V HN 0.663 nan 8.190 nan 0.000 0.447 414 G N -0.845 107.772 108.800 -0.306 0.000 2.432 414 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 414 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 414 G C 1.674 176.455 174.900 -0.199 0.000 1.135 414 G CA 1.565 46.554 45.100 -0.185 0.000 0.767 414 G HN 0.493 nan 8.290 nan 0.000 0.550 415 T N 0.852 115.203 114.554 -0.338 0.000 2.851 415 T HA 0.088 4.438 4.350 0.000 0.000 0.262 415 T C 2.340 176.947 174.700 -0.155 0.000 1.043 415 T CA 0.575 62.492 62.100 -0.304 0.000 1.140 415 T CB -0.085 68.460 68.868 -0.537 0.000 0.872 415 T HN 0.143 nan 8.240 nan 0.000 0.446 416 L N 0.021 121.160 121.223 -0.139 0.000 2.375 416 L HA 0.238 4.578 4.340 0.000 0.000 0.215 416 L C 0.552 177.389 176.870 -0.054 0.000 1.108 416 L CA 0.270 55.071 54.840 -0.064 0.000 0.830 416 L CB -0.262 41.787 42.059 -0.016 0.000 0.959 416 L HN 0.171 nan 8.230 nan 0.000 0.457 417 K N 0.138 120.472 120.400 -0.109 0.000 3.393 417 K HA -0.124 4.196 4.320 0.000 0.000 0.272 417 K C -2.215 174.421 176.600 0.060 0.000 1.004 417 K CA -0.288 56.003 56.287 0.006 0.000 0.764 417 K CB -1.366 31.205 32.500 0.118 0.000 1.373 417 K HN 0.222 nan 8.250 nan 0.000 0.458 418 P HA -0.053 nan 4.420 nan 0.000 0.268 418 P C -0.170 177.231 177.300 0.168 0.000 1.208 418 P CA 0.476 63.603 63.100 0.045 0.000 0.777 418 P CB 0.647 32.344 31.700 -0.005 0.000 0.875 419 E N 1.023 121.287 120.200 0.105 0.000 2.250 419 E HA 0.180 4.530 4.350 0.000 0.000 0.265 419 E C 0.337 176.984 176.600 0.078 0.000 1.033 419 E CA -0.742 55.716 56.400 0.097 0.000 0.888 419 E CB 0.306 30.038 29.700 0.053 0.000 1.151 419 E HN 0.364 nan 8.360 nan 0.000 0.412 420 N N -0.992 117.741 118.700 0.054 0.000 2.741 420 N HA -0.164 4.576 4.740 0.000 0.000 0.251 420 N C -0.730 174.802 175.510 0.036 0.000 1.112 420 N CA 1.209 54.277 53.050 0.030 0.000 0.750 420 N CB -1.737 36.760 38.487 0.017 0.000 1.119 420 N HN 0.315 nan 8.380 nan 0.000 0.561 421 V N -2.968 116.992 119.914 0.077 0.000 2.962 421 V HA 0.757 4.877 4.120 0.000 0.000 0.313 421 V C -0.025 176.119 176.094 0.084 0.000 1.099 421 V CA -0.925 61.425 62.300 0.083 0.000 0.971 421 V CB 2.962 34.849 31.823 0.106 0.000 1.028 421 V HN 0.158 nan 8.190 nan 0.000 0.430 422 E N 2.306 122.533 120.200 0.045 0.000 2.218 422 E HA 0.698 5.048 4.350 0.000 0.000 0.263 422 E C -1.685 174.892 176.600 -0.038 0.000 0.879 422 E CA -0.779 55.614 56.400 -0.011 0.000 0.762 422 E CB 1.944 31.619 29.700 -0.043 0.000 1.166 422 E HN 0.810 nan 8.360 nan 0.000 0.415 423 I N 4.250 124.778 120.570 -0.069 0.000 2.436 423 I HA 0.289 4.459 4.170 0.000 0.000 0.289 423 I C -0.407 175.432 176.117 -0.463 0.000 1.010 423 I CA -0.813 60.340 61.300 -0.245 0.000 1.098 423 I CB 1.526 39.353 38.000 -0.289 0.000 1.266 423 I HN 0.471 nan 8.210 nan 0.000 0.434 424 H N 6.314 125.266 119.070 -0.195 0.000 2.488 424 H HA 0.402 4.958 4.556 0.000 0.000 0.322 424 H C -1.240 173.972 175.328 -0.193 0.000 1.078 424 H CA -0.400 55.641 56.048 -0.012 0.000 1.260 424 H CB 1.362 31.180 29.762 0.093 0.000 1.425 424 H HN 0.335 nan 8.280 nan 0.000 0.471 425 F N 3.671 123.804 119.950 0.306 0.000 2.375 425 F HA 0.360 4.888 4.527 0.000 0.000 0.361 425 F C -0.024 175.872 175.800 0.159 0.000 1.117 425 F CA -0.536 57.584 58.000 0.200 0.000 1.037 425 F CB 1.104 40.210 39.000 0.177 0.000 1.192 425 F HN 0.171 nan 8.300 nan 0.000 0.452 426 L N 2.491 123.826 121.223 0.187 0.000 2.381 426 L HA 0.745 5.085 4.340 0.000 0.000 0.268 426 L C -0.381 176.354 176.870 -0.226 0.000 0.997 426 L CA -0.755 54.065 54.840 -0.034 0.000 0.818 426 L CB 2.359 44.408 42.059 -0.016 0.000 1.310 426 L HN 0.541 nan 8.230 nan 0.000 0.416 427 S N 1.282 116.646 115.700 -0.560 0.000 2.592 427 S HA 0.664 5.134 4.470 0.000 0.000 0.275 427 S C -0.934 173.096 174.600 -0.950 0.000 1.169 427 S CA -0.431 57.432 58.200 -0.562 0.000 0.958 427 S CB 1.677 64.722 63.200 -0.257 0.000 1.095 427 S HN 0.690 nan 8.310 nan 0.000 0.471 428 A N 4.540 126.806 122.820 -0.923 0.000 2.666 428 A HA 0.597 4.917 4.320 0.000 0.000 0.312 428 A C -0.171 177.156 177.584 -0.427 0.000 1.471 428 A CA -0.350 51.059 52.037 -1.047 0.000 1.134 428 A CB -0.299 17.843 19.000 -1.429 0.000 1.129 428 A HN 0.770 nan 8.150 nan 0.000 0.539 429 V N 2.484 122.357 119.914 -0.069 0.000 2.509 429 V HA 0.517 4.637 4.120 0.000 0.000 0.284 429 V C 0.573 176.817 176.094 0.249 0.000 1.047 429 V CA -0.118 62.222 62.300 0.067 0.000 0.952 429 V CB 0.102 31.936 31.823 0.019 0.000 0.988 429 V HN 1.231 nan 8.190 nan 0.000 0.469 430 C N 2.266 121.674 119.300 0.180 0.000 3.266 430 C HA 0.795 5.255 4.460 0.000 0.000 0.369 430 C C -0.936 174.124 174.990 0.117 0.000 1.580 430 C CA -0.872 58.242 59.018 0.159 0.000 1.165 430 C CB 1.620 29.461 27.740 0.167 0.000 1.835 430 C HN 0.882 nan 8.230 nan 0.000 0.433 431 E N 0.717 120.995 120.200 0.130 0.000 2.272 431 E HA 0.468 4.818 4.350 0.000 0.000 0.269 431 E C -1.656 175.024 176.600 0.133 0.000 0.877 431 E CA -0.294 56.199 56.400 0.155 0.000 0.755 431 E CB 1.607 31.451 29.700 0.239 0.000 1.192 431 E HN 0.644 nan 8.360 nan 0.000 0.422 432 N N 4.859 123.630 118.700 0.118 0.000 2.527 432 N HA 0.259 4.999 4.740 0.000 0.000 0.236 432 N C -1.195 174.394 175.510 0.131 0.000 0.999 432 N CA -0.102 53.015 53.050 0.113 0.000 0.935 432 N CB 0.448 38.979 38.487 0.075 0.000 1.132 432 N HN 0.425 nan 8.380 nan 0.000 0.511 433 M N 1.562 121.245 119.600 0.138 0.000 2.658 433 M HA 0.454 4.934 4.480 0.000 0.000 0.295 433 M C -0.724 175.600 176.300 0.039 0.000 1.248 433 M CA -1.019 54.349 55.300 0.113 0.000 0.843 433 M CB 1.708 34.378 32.600 0.117 0.000 1.749 433 M HN -0.052 nan 8.290 nan 0.000 0.464 434 V N 0.891 120.777 119.914 -0.046 0.000 2.394 434 V HA 0.696 4.816 4.120 0.000 0.000 0.282 434 V C -0.036 175.993 176.094 -0.107 0.000 1.031 434 V CA -0.163 62.005 62.300 -0.220 0.000 0.881 434 V CB 1.377 32.980 31.823 -0.367 0.000 0.982 434 V HN 0.952 nan 8.190 nan 0.000 0.451 435 S N 2.973 118.653 115.700 -0.034 0.000 2.587 435 S HA 0.344 4.814 4.470 0.000 0.000 0.269 435 S C 0.640 175.334 174.600 0.156 0.000 1.154 435 S CA -0.344 57.887 58.200 0.051 0.000 0.824 435 S CB 1.737 64.969 63.200 0.055 0.000 1.118 435 S HN 0.860 nan 8.310 nan 0.000 0.462 436 K N 1.598 122.066 120.400 0.114 0.000 2.360 436 K HA -0.025 4.295 4.320 0.000 0.000 0.201 436 K C 0.763 177.429 176.600 0.110 0.000 1.046 436 K CA 2.020 58.379 56.287 0.119 0.000 0.940 436 K CB -0.552 31.987 32.500 0.065 0.000 0.748 436 K HN 0.524 nan 8.250 nan 0.000 0.465 437 N N 0.421 119.183 118.700 0.102 0.000 2.280 437 N HA 0.048 4.788 4.740 0.000 0.000 0.192 437 N C -0.638 174.949 175.510 0.128 0.000 1.109 437 N CA -0.317 52.784 53.050 0.086 0.000 0.855 437 N CB 0.602 39.119 38.487 0.051 0.000 0.974 437 N HN 0.043 nan 8.380 nan 0.000 0.482 438 S N 0.993 116.818 115.700 0.208 0.000 2.579 438 S HA 0.008 4.478 4.470 0.000 0.000 0.275 438 S C -0.143 174.638 174.600 0.301 0.000 1.345 438 S CA -0.593 57.784 58.200 0.296 0.000 1.031 438 S CB 0.147 63.598 63.200 0.418 0.000 0.892 438 S HN 0.298 nan 8.310 nan 0.000 0.529 439 Y N 1.544 121.898 120.300 0.091 0.000 2.550 439 Y HA 0.486 5.036 4.550 0.000 0.000 0.343 439 Y C 0.101 176.034 175.900 0.055 0.000 1.245 439 Y CA -0.846 57.284 58.100 0.051 0.000 1.462 439 Y CB 0.241 38.724 38.460 0.039 0.000 1.340 439 Y HN 0.473 nan 8.280 nan 0.000 0.604 440 R N 2.712 123.139 120.500 -0.123 0.000 2.778 440 R HA 0.485 4.825 4.340 0.000 0.000 0.277 440 R C -2.733 173.391 176.300 -0.294 0.000 0.977 440 R CA -2.245 53.688 56.100 -0.277 0.000 0.950 440 R CB 1.191 31.332 30.300 -0.265 0.000 1.165 440 R HN 0.458 nan 8.270 nan 0.000 0.474 441 P HA -0.021 nan 4.420 nan 0.000 0.264 441 P C 0.563 177.789 177.300 -0.124 0.000 1.183 441 P CA 0.980 63.970 63.100 -0.184 0.000 0.763 441 P CB 0.612 32.235 31.700 -0.129 0.000 0.807 442 G N 1.934 110.688 108.800 -0.077 0.000 2.241 442 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 442 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 442 G C 0.063 174.948 174.900 -0.026 0.000 0.998 442 G CA -0.151 44.922 45.100 -0.045 0.000 0.621 442 G HN 0.512 nan 8.290 nan 0.000 0.519 443 D N 0.494 120.880 120.400 -0.023 0.000 2.478 443 D HA 0.400 5.040 4.640 0.000 0.000 0.234 443 D C 0.797 177.134 176.300 0.061 0.000 1.154 443 D CA 0.532 54.547 54.000 0.025 0.000 0.874 443 D CB 0.613 41.460 40.800 0.079 0.000 1.198 443 D HN 0.397 nan 8.370 nan 0.000 0.455 444 I N 2.718 123.324 120.570 0.061 0.000 2.406 444 I HA 0.355 4.525 4.170 0.000 0.000 0.290 444 I C 0.100 176.271 176.117 0.091 0.000 0.999 444 I CA -0.720 60.630 61.300 0.084 0.000 1.124 444 I CB 1.078 39.123 38.000 0.073 0.000 1.289 444 I HN 0.210 nan 8.210 nan 0.000 0.441 445 I N 1.692 122.330 120.570 0.114 0.000 2.785 445 I HA 0.634 4.804 4.170 0.000 0.000 0.302 445 I C -0.886 175.297 176.117 0.111 0.000 1.069 445 I CA -0.451 60.911 61.300 0.104 0.000 1.045 445 I CB 2.497 40.563 38.000 0.109 0.000 1.236 445 I HN 0.292 nan 8.210 nan 0.000 0.429 446 T N 3.902 118.510 114.554 0.090 0.000 2.770 446 T HA 0.674 5.024 4.350 0.000 0.000 0.283 446 T C 0.216 174.976 174.700 0.100 0.000 0.988 446 T CA -0.370 61.787 62.100 0.096 0.000 0.957 446 T CB 1.344 70.255 68.868 0.071 0.000 0.930 446 T HN 0.830 nan 8.240 nan 0.000 0.443 447 A N 2.255 125.158 122.820 0.138 0.000 2.259 447 A HA 0.538 4.858 4.320 0.000 0.000 0.278 447 A C 1.625 179.280 177.584 0.119 0.000 1.107 447 A CA -0.277 51.839 52.037 0.132 0.000 0.828 447 A CB 0.104 19.227 19.000 0.206 0.000 1.111 447 A HN 0.888 nan 8.150 nan 0.000 0.498 448 S N 0.047 115.809 115.700 0.104 0.000 2.481 448 S HA -0.128 4.342 4.470 0.000 0.000 0.231 448 S C 0.948 175.597 174.600 0.081 0.000 0.996 448 S CA 0.952 59.201 58.200 0.082 0.000 0.942 448 S CB -0.486 62.760 63.200 0.077 0.000 0.768 448 S HN 0.866 nan 8.310 nan 0.000 0.520 449 N N 1.285 120.055 118.700 0.116 0.000 2.383 449 N HA 0.220 4.960 4.740 0.000 0.000 0.192 449 N C 1.215 176.755 175.510 0.051 0.000 1.141 449 N CA 0.631 53.727 53.050 0.077 0.000 0.851 449 N CB -0.440 38.093 38.487 0.077 0.000 0.976 449 N HN 0.555 nan 8.380 nan 0.000 0.465 450 G N -0.086 108.754 108.800 0.067 0.000 2.225 450 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 450 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 450 G C -0.188 174.744 174.900 0.054 0.000 0.988 450 G CA 0.099 45.227 45.100 0.048 0.000 0.625 450 G HN 0.464 nan 8.290 nan 0.000 0.527 451 K N 2.337 122.783 120.400 0.076 0.000 2.379 451 K HA 0.414 4.734 4.320 0.000 0.000 0.284 451 K C 0.860 177.536 176.600 0.126 0.000 1.044 451 K CA 0.627 56.953 56.287 0.065 0.000 0.974 451 K CB 0.561 33.062 32.500 0.002 0.000 0.962 451 K HN 0.406 nan 8.250 nan 0.000 0.474 452 T N 0.715 115.329 114.554 0.099 0.000 2.856 452 T HA 0.484 4.834 4.350 0.000 0.000 0.292 452 T C 0.187 174.986 174.700 0.163 0.000 0.980 452 T CA -0.715 61.459 62.100 0.123 0.000 1.091 452 T CB 0.395 69.322 68.868 0.097 0.000 0.936 452 T HN 0.329 nan 8.240 nan 0.000 0.503 453 I N 2.012 122.698 120.570 0.194 0.000 2.436 453 I HA 0.340 4.510 4.170 0.000 0.000 0.289 453 I C 0.138 176.368 176.117 0.187 0.000 1.010 453 I CA -0.808 60.641 61.300 0.249 0.000 1.098 453 I CB 2.122 40.329 38.000 0.344 0.000 1.266 453 I HN 0.743 nan 8.210 nan 0.000 0.434 454 E N 5.855 126.157 120.200 0.171 0.000 2.167 454 E HA 0.331 4.681 4.350 0.000 0.000 0.284 454 E C -1.118 175.542 176.600 0.101 0.000 1.016 454 E CA -0.611 55.865 56.400 0.127 0.000 0.817 454 E CB 1.198 30.972 29.700 0.124 0.000 1.080 454 E HN 0.367 nan 8.360 nan 0.000 0.397 455 V N 4.920 124.883 119.914 0.082 0.000 2.470 455 V HA 0.181 4.301 4.120 0.000 0.000 0.276 455 V C 1.131 177.220 176.094 -0.008 0.000 1.040 455 V CA 0.627 62.955 62.300 0.045 0.000 1.008 455 V CB 1.208 33.070 31.823 0.064 0.000 0.990 455 V HN 0.943 nan 8.190 nan 0.000 0.477 456 G N 3.767 112.554 108.800 -0.022 0.000 2.833 456 G HA2 0.064 4.025 3.960 0.000 0.000 0.210 456 G HA3 0.064 4.025 3.960 0.000 0.000 0.210 456 G C 0.470 175.337 174.900 -0.055 0.000 1.139 456 G CA 0.055 45.137 45.100 -0.030 0.000 0.771 456 G HN 0.590 nan 8.290 nan 0.000 0.535 457 N N 0.043 118.699 118.700 -0.073 0.000 2.578 457 N HA 0.053 4.793 4.740 0.000 0.000 0.282 457 N C 1.096 176.545 175.510 -0.102 0.000 1.119 457 N CA 0.315 53.317 53.050 -0.080 0.000 0.948 457 N CB 1.365 39.820 38.487 -0.054 0.000 1.546 457 N HN -0.027 nan 8.380 nan 0.000 0.525 458 T N -0.823 113.624 114.554 -0.178 0.000 2.977 458 T HA -0.102 4.248 4.350 0.000 0.000 0.271 458 T C 0.972 175.680 174.700 0.013 0.000 1.105 458 T CA 1.068 63.024 62.100 -0.240 0.000 1.116 458 T CB 0.053 68.660 68.868 -0.434 0.000 0.878 458 T HN 0.342 nan 8.240 nan 0.000 0.509 459 D N 1.572 121.965 120.400 -0.011 0.000 2.349 459 D HA 0.228 4.868 4.640 0.000 0.000 0.224 459 D C 1.184 177.488 176.300 0.005 0.000 1.029 459 D CA 0.195 54.198 54.000 0.004 0.000 0.879 459 D CB -0.323 40.468 40.800 -0.016 0.000 0.906 459 D HN 0.564 nan 8.370 nan 0.000 0.528 460 A N 1.046 123.866 122.820 -0.001 0.000 3.258 460 A HA 0.118 4.438 4.320 0.000 0.000 0.275 460 A C 1.459 179.036 177.584 -0.011 0.000 1.452 460 A CA -0.320 51.698 52.037 -0.032 0.000 1.120 460 A CB -0.281 18.665 19.000 -0.091 0.000 1.107 460 A HN 0.167 nan 8.150 nan 0.000 0.651 461 E N -0.003 120.224 120.200 0.045 0.000 2.299 461 E HA -0.045 4.305 4.350 0.000 0.000 0.193 461 E C 1.481 178.085 176.600 0.006 0.000 0.998 461 E CA 1.237 57.683 56.400 0.075 0.000 0.851 461 E CB -0.773 29.003 29.700 0.126 0.000 0.795 461 E HN 0.367 nan 8.360 nan 0.000 0.492 462 G N 2.675 111.468 108.800 -0.011 0.000 2.402 462 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 462 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 462 G C 1.883 176.770 174.900 -0.021 0.000 1.162 462 G CA 1.170 46.260 45.100 -0.016 0.000 0.777 462 G HN 0.455 nan 8.290 nan 0.000 0.539 463 R N 0.338 120.810 120.500 -0.046 0.000 2.115 463 R HA 0.130 4.470 4.340 0.000 0.000 0.230 463 R C 2.283 178.591 176.300 0.014 0.000 1.111 463 R CA 0.985 57.069 56.100 -0.026 0.000 0.976 463 R CB -0.661 29.560 30.300 -0.131 0.000 0.870 463 R HN 0.374 nan 8.270 nan 0.000 0.445 464 L N 1.804 122.996 121.223 -0.052 0.000 2.017 464 L HA -0.152 4.188 4.340 0.000 0.000 0.208 464 L C 2.894 179.752 176.870 -0.020 0.000 1.073 464 L CA 2.143 56.977 54.840 -0.010 0.000 0.745 464 L CB -1.043 41.007 42.059 -0.015 0.000 0.894 464 L HN 0.468 nan 8.230 nan 0.000 0.432 465 T N -2.049 112.498 114.554 -0.010 0.000 2.857 465 T HA -0.108 4.242 4.350 0.000 0.000 0.266 465 T C 1.892 176.523 174.700 -0.115 0.000 1.048 465 T CA 0.787 62.871 62.100 -0.028 0.000 1.139 465 T CB -0.498 68.352 68.868 -0.031 0.000 0.874 465 T HN 0.198 nan 8.240 nan 0.000 0.455 466 L N 0.985 122.161 121.223 -0.079 0.000 2.141 466 L HA 0.074 4.414 4.340 0.000 0.000 0.209 466 L C 3.341 180.144 176.870 -0.112 0.000 1.094 466 L CA 0.954 55.755 54.840 -0.065 0.000 0.763 466 L CB -0.803 41.257 42.059 0.002 0.000 0.908 466 L HN 0.394 nan 8.230 nan 0.000 0.437 467 A N 0.065 122.752 122.820 -0.223 0.000 1.892 467 A HA -0.278 4.042 4.320 0.000 0.000 0.218 467 A C 1.987 179.350 177.584 -0.370 0.000 1.188 467 A CA 2.265 53.929 52.037 -0.622 0.000 0.631 467 A CB -0.559 17.677 19.000 -1.273 0.000 0.822 467 A HN 0.363 nan 8.150 nan 0.000 0.447 468 D N -0.489 119.797 120.400 -0.188 0.000 2.183 468 D HA 0.047 4.687 4.640 0.000 0.000 0.203 468 D C 2.226 178.565 176.300 0.065 0.000 0.969 468 D CA 1.238 55.222 54.000 -0.026 0.000 0.842 468 D CB -0.284 40.556 40.800 0.067 0.000 0.957 468 D HN 0.426 nan 8.370 nan 0.000 0.484 469 A N 0.689 123.541 122.820 0.053 0.000 1.933 469 A HA -0.102 4.218 4.320 0.000 0.000 0.218 469 A C 2.365 180.054 177.584 0.176 0.000 1.175 469 A CA 0.777 52.922 52.037 0.179 0.000 0.628 469 A CB -0.620 18.382 19.000 0.003 0.000 0.814 469 A HN 0.185 nan 8.150 nan 0.000 0.444 470 L N -0.710 120.558 121.223 0.074 0.000 2.056 470 L HA -0.138 4.202 4.340 0.000 0.000 0.207 470 L C 2.531 179.445 176.870 0.073 0.000 1.078 470 L CA 0.952 55.827 54.840 0.058 0.000 0.749 470 L CB -0.588 41.449 42.059 -0.037 0.000 0.901 470 L HN 0.231 nan 8.230 nan 0.000 0.433 471 V N -0.738 119.227 119.914 0.086 0.000 2.287 471 V HA -0.371 3.749 4.120 0.000 0.000 0.248 471 V C 2.237 178.379 176.094 0.080 0.000 1.053 471 V CA 2.146 64.499 62.300 0.087 0.000 1.027 471 V CB -0.699 31.191 31.823 0.110 0.000 0.646 471 V HN 0.405 nan 8.190 nan 0.000 0.447 472 Y N 1.023 121.309 120.300 -0.024 0.000 2.145 472 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 472 Y C 2.409 178.275 175.900 -0.055 0.000 1.145 472 Y CA 1.783 59.843 58.100 -0.067 0.000 1.148 472 Y CB -0.464 37.921 38.460 -0.124 0.000 0.981 472 Y HN 0.162 nan 8.280 nan 0.000 0.507 473 A N 0.080 123.029 122.820 0.216 0.000 1.883 473 A HA -0.278 4.042 4.320 0.000 0.000 0.217 473 A C 2.186 179.755 177.584 -0.025 0.000 1.186 473 A CA 2.009 54.099 52.037 0.088 0.000 0.624 473 A CB -0.977 18.105 19.000 0.136 0.000 0.822 473 A HN 0.646 nan 8.150 nan 0.000 0.444 474 E N -0.130 120.067 120.200 -0.004 0.000 2.110 474 E HA -0.205 4.145 4.350 0.000 0.000 0.193 474 E C 1.847 178.402 176.600 -0.075 0.000 0.988 474 E CA 1.326 57.711 56.400 -0.025 0.000 0.804 474 E CB -0.106 29.585 29.700 -0.015 0.000 0.745 474 E HN 0.615 nan 8.360 nan 0.000 0.458 475 K N 0.104 120.432 120.400 -0.119 0.000 2.281 475 K HA -0.122 4.198 4.320 0.000 0.000 0.203 475 K C 1.945 178.427 176.600 -0.197 0.000 1.046 475 K CA 0.783 56.971 56.287 -0.164 0.000 0.938 475 K CB -0.046 32.322 32.500 -0.220 0.000 0.737 475 K HN 0.255 nan 8.250 nan 0.000 0.458 476 L N -0.184 120.898 121.223 -0.235 0.000 2.376 476 L HA -0.002 4.338 4.340 0.000 0.000 0.219 476 L C 1.003 177.793 176.870 -0.133 0.000 1.133 476 L CA 0.522 55.216 54.840 -0.243 0.000 0.816 476 L CB -0.519 41.296 42.059 -0.406 0.000 0.933 476 L HN 0.369 nan 8.230 nan 0.000 0.449 477 G N 1.266 110.011 108.800 -0.091 0.000 2.326 477 G HA2 -0.200 3.760 3.960 0.000 0.000 0.286 477 G HA3 -0.200 3.760 3.960 0.000 0.000 0.286 477 G C 0.092 174.975 174.900 -0.027 0.000 1.096 477 G CA 0.208 45.278 45.100 -0.050 0.000 1.003 477 G HN 0.240 nan 8.290 nan 0.000 0.503 478 V N -3.214 116.691 119.914 -0.016 0.000 3.134 478 V HA 0.701 4.821 4.120 0.000 0.000 0.313 478 V C 1.104 177.176 176.094 -0.037 0.000 1.069 478 V CA 0.140 62.447 62.300 0.011 0.000 1.048 478 V CB 1.520 33.383 31.823 0.067 0.000 1.119 478 V HN 0.085 nan 8.190 nan 0.000 0.461 479 D N -0.614 119.716 120.400 -0.116 0.000 2.183 479 D HA 0.094 4.734 4.640 0.000 0.000 0.205 479 D C -0.300 175.783 176.300 -0.363 0.000 0.962 479 D CA 1.761 55.564 54.000 -0.329 0.000 0.849 479 D CB 0.134 40.591 40.800 -0.571 0.000 0.978 479 D HN 0.646 nan 8.370 nan 0.000 0.488 480 Y N -0.289 120.095 120.300 0.139 0.000 2.477 480 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 480 Y C -0.091 175.921 175.900 0.186 0.000 0.981 480 Y CA -0.985 57.225 58.100 0.183 0.000 1.033 480 Y CB 1.717 40.347 38.460 0.282 0.000 1.245 480 Y HN -0.310 nan 8.280 nan 0.000 0.455 481 I N 3.370 124.167 120.570 0.378 0.000 2.406 481 I HA 0.542 4.712 4.170 0.000 0.000 0.290 481 I C -1.037 175.250 176.117 0.285 0.000 0.999 481 I CA -0.962 60.537 61.300 0.333 0.000 1.124 481 I CB 1.529 39.751 38.000 0.370 0.000 1.289 481 I HN 0.228 nan 8.210 nan 0.000 0.441 482 V N 4.811 124.828 119.914 0.172 0.000 2.407 482 V HA 0.286 4.406 4.120 0.000 0.000 0.291 482 V C -0.675 175.482 176.094 0.105 0.000 1.018 482 V CA -0.642 61.666 62.300 0.014 0.000 0.842 482 V CB 1.727 33.438 31.823 -0.187 0.000 0.996 482 V HN 0.850 nan 8.190 nan 0.000 0.426 483 D N 4.088 124.589 120.400 0.167 0.000 2.181 483 D HA 0.674 5.314 4.640 0.000 0.000 0.248 483 D C -0.564 175.830 176.300 0.156 0.000 1.020 483 D CA -0.532 53.597 54.000 0.215 0.000 0.891 483 D CB 2.443 43.452 40.800 0.348 0.000 1.187 483 D HN 0.501 nan 8.370 nan 0.000 0.443 484 I N 0.744 121.391 120.570 0.128 0.000 2.533 484 I HA 0.714 4.884 4.170 0.000 0.000 0.290 484 I C -1.719 174.450 176.117 0.087 0.000 1.056 484 I CA -0.659 60.694 61.300 0.088 0.000 1.057 484 I CB 1.411 39.451 38.000 0.066 0.000 1.240 484 I HN 0.792 nan 8.210 nan 0.000 0.423 485 A N 3.387 126.252 122.820 0.075 0.000 2.555 485 A HA 0.480 4.800 4.320 0.000 0.000 0.297 485 A C -0.389 177.203 177.584 0.013 0.000 1.060 485 A CA -0.421 51.653 52.037 0.062 0.000 0.710 485 A CB 1.127 20.231 19.000 0.174 0.000 1.282 485 A HN 0.698 nan 8.150 nan 0.000 0.399 486 T N 1.337 115.837 114.554 -0.089 0.000 4.475 486 T HA 0.290 4.640 4.350 0.000 0.000 0.254 486 T C 0.784 175.466 174.700 -0.029 0.000 1.160 486 T CA 0.066 62.083 62.100 -0.137 0.000 1.091 486 T CB -0.446 68.119 68.868 -0.505 0.000 1.377 486 T HN 0.578 nan 8.240 nan 0.000 1.057 487 L N 2.485 123.745 121.223 0.062 0.000 2.200 487 L HA 0.301 4.641 4.340 0.000 0.000 0.200 487 L C 1.151 178.072 176.870 0.085 0.000 1.072 487 L CA 1.106 55.999 54.840 0.088 0.000 0.787 487 L CB 0.112 42.279 42.059 0.180 0.000 0.957 487 L HN 0.778 nan 8.230 nan 0.000 0.459 488 T N -4.248 110.374 114.554 0.114 0.000 2.881 488 T HA 0.504 4.854 4.350 0.000 0.000 0.290 488 T C 0.931 175.715 174.700 0.140 0.000 1.000 488 T CA -0.319 61.847 62.100 0.111 0.000 0.978 488 T CB 1.404 70.337 68.868 0.108 0.000 0.997 488 T HN 0.133 nan 8.240 nan 0.000 0.443 489 G N 1.306 110.187 108.800 0.135 0.000 2.470 489 G HA2 0.015 3.975 3.960 0.000 0.000 0.220 489 G HA3 0.015 3.975 3.960 0.000 0.000 0.220 489 G C 1.587 176.615 174.900 0.213 0.000 1.121 489 G CA 0.589 45.787 45.100 0.163 0.000 0.766 489 G HN 1.136 nan 8.290 nan 0.000 0.553 490 A N 0.712 123.652 122.820 0.200 0.000 2.076 490 A HA -0.035 4.285 4.320 0.000 0.000 0.220 490 A C 2.358 180.092 177.584 0.250 0.000 1.160 490 A CA 1.711 53.898 52.037 0.249 0.000 0.653 490 A CB -0.318 18.772 19.000 0.151 0.000 0.801 490 A HN 0.302 nan 8.150 nan 0.000 0.455 491 M N -0.504 119.213 119.600 0.195 0.000 2.195 491 M HA -0.146 4.334 4.480 0.000 0.000 0.260 491 M C 1.979 178.336 176.300 0.095 0.000 1.066 491 M CA 1.246 56.642 55.300 0.160 0.000 1.089 491 M CB -1.431 31.260 32.600 0.151 0.000 1.377 491 M HN 0.434 nan 8.290 nan 0.000 0.411 492 L N -1.948 119.306 121.223 0.052 0.000 2.191 492 L HA -0.216 4.125 4.340 0.000 0.000 0.212 492 L C 1.931 178.631 176.870 -0.283 0.000 1.103 492 L CA 1.129 55.889 54.840 -0.134 0.000 0.769 492 L CB -0.605 41.297 42.059 -0.262 0.000 0.908 492 L HN 0.232 nan 8.230 nan 0.000 0.438 493 Y N -1.477 118.831 120.300 0.014 0.000 2.500 493 Y HA -0.056 4.494 4.550 0.000 0.000 0.270 493 Y C 2.612 178.511 175.900 -0.002 0.000 1.134 493 Y CA 0.625 58.725 58.100 -0.001 0.000 1.293 493 Y CB 0.152 38.614 38.460 0.003 0.000 1.063 493 Y HN 0.223 nan 8.280 nan 0.000 0.534 494 S N -0.996 114.777 115.700 0.123 0.000 2.694 494 S HA 0.073 4.543 4.470 0.000 0.000 0.225 494 S C 1.422 176.017 174.600 -0.010 0.000 1.012 494 S CA 0.211 58.455 58.200 0.074 0.000 0.896 494 S CB -0.543 62.729 63.200 0.120 0.000 0.838 494 S HN 0.292 nan 8.310 nan 0.000 0.604 495 L N 1.300 122.522 121.223 -0.002 0.000 2.515 495 L HA 0.431 4.771 4.340 0.000 0.000 0.223 495 L C 1.584 178.416 176.870 -0.064 0.000 1.079 495 L CA 0.364 55.167 54.840 -0.062 0.000 0.857 495 L CB -0.437 41.631 42.059 0.014 0.000 1.050 495 L HN 0.764 nan 8.230 nan 0.000 0.476 496 G N 0.955 109.734 108.800 -0.034 0.000 2.499 496 G HA2 -0.325 3.635 3.960 0.000 0.000 0.232 496 G HA3 -0.325 3.635 3.960 0.000 0.000 0.232 496 G C 0.551 175.467 174.900 0.026 0.000 1.251 496 G CA 0.142 45.217 45.100 -0.042 0.000 0.917 496 G HN 0.177 nan 8.290 nan 0.000 0.580 497 T N -2.634 111.953 114.554 0.055 0.000 3.060 497 T HA 0.456 4.806 4.350 0.000 0.000 0.249 497 T C 2.096 176.870 174.700 0.123 0.000 1.079 497 T CA 1.682 63.860 62.100 0.130 0.000 1.013 497 T CB 0.416 69.402 68.868 0.197 0.000 0.975 497 T HN 0.650 nan 8.240 nan 0.000 0.518 498 S N -0.138 115.647 115.700 0.142 0.000 2.412 498 S HA 0.294 4.764 4.470 0.000 0.000 0.223 498 S C -0.065 174.761 174.600 0.377 0.000 1.048 498 S CA -0.104 58.248 58.200 0.254 0.000 0.954 498 S CB -0.109 63.268 63.200 0.294 0.000 0.840 498 S HN 0.620 nan 8.310 nan 0.000 0.503 499 Y N 1.007 121.324 120.300 0.028 0.000 2.352 499 Y HA 0.634 5.184 4.550 0.000 0.000 0.339 499 Y C 0.330 176.223 175.900 -0.011 0.000 0.992 499 Y CA -1.337 56.801 58.100 0.063 0.000 1.100 499 Y CB 1.106 39.622 38.460 0.093 0.000 1.192 499 Y HN 0.158 nan 8.280 nan 0.000 0.458 500 A N 2.070 124.937 122.820 0.078 0.000 2.332 500 A HA 0.630 4.950 4.320 0.000 0.000 0.258 500 A C 0.368 178.016 177.584 0.107 0.000 1.087 500 A CA 0.006 52.029 52.037 -0.023 0.000 0.802 500 A CB 0.130 19.062 19.000 -0.114 0.000 1.042 500 A HN 0.858 nan 8.150 nan 0.000 0.489 501 G N -1.003 107.838 108.800 0.068 0.000 2.367 501 G HA2 0.525 4.485 3.960 0.000 0.000 0.314 501 G HA3 0.525 4.485 3.960 0.000 0.000 0.314 501 G C -0.936 173.903 174.900 -0.102 0.000 1.130 501 G CA -0.247 44.851 45.100 -0.005 0.000 0.864 501 G HN 1.257 nan 8.290 nan 0.000 0.486 502 V N 2.277 122.055 119.914 -0.227 0.000 2.604 502 V HA 0.870 4.990 4.120 0.000 0.000 0.305 502 V C -1.373 174.544 176.094 -0.294 0.000 1.043 502 V CA -0.934 61.251 62.300 -0.192 0.000 0.888 502 V CB 1.345 33.077 31.823 -0.151 0.000 0.995 502 V HN 0.564 nan 8.190 nan 0.000 0.429 503 F N 3.851 123.792 119.950 -0.015 0.000 2.588 503 F HA 0.972 5.499 4.527 0.000 0.000 0.314 503 F C 0.596 176.280 175.800 -0.193 0.000 1.069 503 F CA 0.083 58.127 58.000 0.074 0.000 0.931 503 F CB 2.632 41.728 39.000 0.160 0.000 1.260 503 F HN 0.825 nan 8.300 nan 0.000 0.465 504 G N 0.697 109.544 108.800 0.078 0.000 2.506 504 G HA2 0.284 4.244 3.960 0.000 0.000 0.292 504 G HA3 0.284 4.244 3.960 0.000 0.000 0.292 504 G C -1.275 173.702 174.900 0.129 0.000 1.425 504 G CA -0.895 44.085 45.100 -0.200 0.000 0.788 504 G HN 0.619 nan 8.290 nan 0.000 0.490 505 N N -0.468 118.370 118.700 0.231 0.000 2.203 505 N HA 0.109 4.849 4.740 0.000 0.000 0.207 505 N C -0.076 175.544 175.510 0.184 0.000 1.130 505 N CA -0.345 52.887 53.050 0.304 0.000 0.861 505 N CB 0.658 39.406 38.487 0.436 0.000 1.005 505 N HN 0.444 nan 8.380 nan 0.000 0.507 506 N N -0.168 118.588 118.700 0.092 0.000 2.572 506 N HA 0.134 4.874 4.740 0.000 0.000 0.287 506 N C 0.186 175.649 175.510 -0.077 0.000 1.136 506 N CA 0.372 53.449 53.050 0.045 0.000 0.900 506 N CB 1.704 40.248 38.487 0.096 0.000 1.484 506 N HN 0.173 nan 8.380 nan 0.000 0.526 507 E N 2.360 122.504 120.200 -0.093 0.000 2.106 507 E HA -0.167 4.183 4.350 0.000 0.000 0.192 507 E C 1.612 178.060 176.600 -0.253 0.000 0.984 507 E CA 2.062 58.312 56.400 -0.249 0.000 0.806 507 E CB -0.936 28.671 29.700 -0.156 0.000 0.750 507 E HN 0.847 nan 8.360 nan 0.000 0.458 508 E N 0.276 120.401 120.200 -0.124 0.000 2.077 508 E HA -0.003 4.347 4.350 0.000 0.000 0.193 508 E C 2.176 178.690 176.600 -0.144 0.000 0.989 508 E CA 1.468 57.810 56.400 -0.096 0.000 0.800 508 E CB -0.798 28.900 29.700 -0.003 0.000 0.746 508 E HN 0.500 nan 8.360 nan 0.000 0.452 509 L N 0.218 121.352 121.223 -0.147 0.000 2.017 509 L HA -0.020 4.320 4.340 0.000 0.000 0.208 509 L C 2.538 179.209 176.870 -0.332 0.000 1.073 509 L CA 1.834 56.518 54.840 -0.260 0.000 0.745 509 L CB -0.475 41.462 42.059 -0.202 0.000 0.894 509 L HN 0.438 nan 8.230 nan 0.000 0.432 510 I N 0.091 120.426 120.570 -0.391 0.000 2.151 510 I HA -0.368 3.802 4.170 0.000 0.000 0.243 510 I C 2.150 177.979 176.117 -0.481 0.000 1.080 510 I CA 1.524 62.500 61.300 -0.540 0.000 1.339 510 I CB -0.592 36.881 38.000 -0.879 0.000 1.039 510 I HN 0.398 nan 8.210 nan 0.000 0.409 511 N N 0.905 119.350 118.700 -0.425 0.000 2.166 511 N HA -0.174 4.566 4.740 0.000 0.000 0.186 511 N C 1.734 177.126 175.510 -0.197 0.000 1.019 511 N CA 1.204 54.074 53.050 -0.301 0.000 0.856 511 N CB -0.240 38.104 38.487 -0.238 0.000 0.993 511 N HN 0.412 nan 8.380 nan 0.000 0.426 512 K N 0.565 120.866 120.400 -0.165 0.000 2.009 512 K HA -0.072 4.248 4.320 0.000 0.000 0.210 512 K C 1.909 178.479 176.600 -0.050 0.000 1.049 512 K CA 0.877 57.129 56.287 -0.058 0.000 0.929 512 K CB -0.087 32.427 32.500 0.024 0.000 0.714 512 K HN 0.069 nan 8.250 nan 0.000 0.440 513 I N 1.477 121.923 120.570 -0.207 0.000 2.208 513 I HA -0.270 3.900 4.170 0.000 0.000 0.245 513 I C 2.241 178.255 176.117 -0.171 0.000 1.097 513 I CA 1.570 62.715 61.300 -0.258 0.000 1.363 513 I CB -1.126 36.653 38.000 -0.368 0.000 1.051 513 I HN 0.201 nan 8.210 nan 0.000 0.413 514 L N -0.165 120.945 121.223 -0.190 0.000 2.141 514 L HA -0.213 4.127 4.340 0.000 0.000 0.209 514 L C 2.600 179.406 176.870 -0.107 0.000 1.094 514 L CA 0.947 55.692 54.840 -0.158 0.000 0.763 514 L CB -0.522 41.417 42.059 -0.200 0.000 0.908 514 L HN 0.254 nan 8.230 nan 0.000 0.437 515 Q N 0.200 119.947 119.800 -0.088 0.000 2.079 515 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 515 Q C 2.230 178.213 176.000 -0.028 0.000 0.974 515 Q CA 2.098 57.871 55.803 -0.051 0.000 0.840 515 Q CB -0.142 28.572 28.738 -0.040 0.000 0.898 515 Q HN 0.324 nan 8.270 nan 0.000 0.430 516 S N -0.254 115.441 115.700 -0.009 0.000 2.382 516 S HA -0.172 4.298 4.470 0.000 0.000 0.228 516 S C 1.942 176.521 174.600 -0.036 0.000 1.027 516 S CA 1.073 59.280 58.200 0.012 0.000 0.991 516 S CB -0.603 62.638 63.200 0.068 0.000 0.823 516 S HN 0.525 nan 8.310 nan 0.000 0.469 517 S N 1.495 117.153 115.700 -0.070 0.000 2.368 517 S HA -0.161 4.309 4.470 0.000 0.000 0.225 517 S C 1.895 176.437 174.600 -0.097 0.000 1.030 517 S CA 1.628 59.770 58.200 -0.097 0.000 0.999 517 S CB -0.284 62.859 63.200 -0.096 0.000 0.844 517 S HN 0.514 nan 8.310 nan 0.000 0.459 518 K N 0.044 120.400 120.400 -0.073 0.000 2.009 518 K HA -0.120 4.200 4.320 0.000 0.000 0.210 518 K C 2.229 178.799 176.600 -0.051 0.000 1.049 518 K CA 2.037 58.287 56.287 -0.062 0.000 0.929 518 K CB -0.562 31.914 32.500 -0.041 0.000 0.714 518 K HN 0.651 nan 8.250 nan 0.000 0.440 519 T N -1.952 112.589 114.554 -0.022 0.000 2.985 519 T HA -0.049 4.301 4.350 0.000 0.000 0.266 519 T C 1.900 176.623 174.700 0.038 0.000 1.076 519 T CA 1.110 63.218 62.100 0.012 0.000 1.135 519 T CB -0.193 68.695 68.868 0.034 0.000 0.890 519 T HN 0.279 nan 8.240 nan 0.000 0.480 520 S N 1.476 117.186 115.700 0.016 0.000 2.527 520 S HA 0.072 4.542 4.470 0.000 0.000 0.222 520 S C 1.043 175.619 174.600 -0.041 0.000 0.985 520 S CA 0.099 58.325 58.200 0.044 0.000 0.921 520 S CB -0.652 62.534 63.200 -0.023 0.000 0.772 520 S HN 0.527 nan 8.310 nan 0.000 0.529 521 N N 1.578 120.176 118.700 -0.169 0.000 2.714 521 N HA -0.132 4.608 4.740 0.000 0.000 0.250 521 N C -1.200 174.107 175.510 -0.338 0.000 1.117 521 N CA 1.010 53.823 53.050 -0.394 0.000 0.719 521 N CB -1.272 36.672 38.487 -0.906 0.000 1.081 521 N HN 0.728 nan 8.380 nan 0.000 0.557 522 E N 0.921 120.984 120.200 -0.229 0.000 2.073 522 E HA 0.266 4.616 4.350 0.000 0.000 0.269 522 E C -2.380 174.126 176.600 -0.158 0.000 0.917 522 E CA -1.589 54.654 56.400 -0.261 0.000 0.757 522 E CB 1.205 30.558 29.700 -0.578 0.000 1.111 522 E HN 0.102 nan 8.360 nan 0.000 0.410 523 P HA 0.124 nan 4.420 nan 0.000 0.281 523 P C -0.591 176.634 177.300 -0.126 0.000 1.252 523 P CA -0.213 62.688 63.100 -0.331 0.000 0.778 523 P CB 1.089 32.239 31.700 -0.915 0.000 0.895 524 V N 3.894 123.757 119.914 -0.084 0.000 2.925 524 V HA 0.500 4.620 4.120 0.000 0.000 0.311 524 V C -1.010 175.234 176.094 0.251 0.000 1.104 524 V CA -0.579 61.787 62.300 0.110 0.000 0.954 524 V CB 3.043 34.900 31.823 0.056 0.000 1.022 524 V HN 0.644 nan 8.190 nan 0.000 0.427 525 W N 3.448 124.816 121.300 0.113 0.000 2.883 525 W HA 0.400 5.060 4.660 0.000 0.000 0.335 525 W C -1.476 175.088 176.519 0.076 0.000 1.083 525 W CA -0.886 56.547 57.345 0.146 0.000 1.233 525 W CB 2.023 31.606 29.460 0.205 0.000 1.412 525 W HN 0.755 nan 8.180 nan 0.000 0.490 526 W N 7.575 128.604 121.300 -0.452 0.000 2.303 526 W HA 0.449 5.109 4.660 0.000 0.000 0.318 526 W C -1.330 175.041 176.519 -0.246 0.000 1.362 526 W CA -0.373 56.745 57.345 -0.377 0.000 1.234 526 W CB 0.088 29.305 29.460 -0.404 0.000 1.248 526 W HN 0.185 nan 8.180 nan 0.000 0.546 527 L N 9.244 130.265 121.223 -0.336 0.000 2.354 527 L HA 0.517 4.857 4.340 0.000 0.000 0.269 527 L C -1.782 174.846 176.870 -0.403 0.000 1.005 527 L CA -2.243 52.325 54.840 -0.454 0.000 0.819 527 L CB 2.554 44.230 42.059 -0.638 0.000 1.311 527 L HN 0.275 nan 8.230 nan 0.000 0.423 528 P HA 0.305 nan 4.420 nan 0.000 0.282 528 P C -0.954 176.503 177.300 0.262 0.000 1.259 528 P CA -0.360 62.704 63.100 -0.059 0.000 0.826 528 P CB 1.419 33.047 31.700 -0.120 0.000 1.064 529 I N 2.838 123.564 120.570 0.259 0.000 2.306 529 I HA 0.297 4.467 4.170 0.000 0.000 0.288 529 I C 0.464 176.642 176.117 0.102 0.000 1.036 529 I CA -0.608 60.852 61.300 0.266 0.000 1.221 529 I CB 0.416 38.607 38.000 0.318 0.000 1.385 529 I HN 0.108 nan 8.210 nan 0.000 0.472 530 I N 6.659 127.226 120.570 -0.006 0.000 2.291 530 I HA 0.116 4.286 4.170 0.000 0.000 0.292 530 I C 1.225 177.199 176.117 -0.239 0.000 1.064 530 I CA -0.195 60.968 61.300 -0.229 0.000 1.269 530 I CB 0.425 38.096 38.000 -0.549 0.000 1.418 530 I HN 0.550 nan 8.210 nan 0.000 0.485 531 N N 4.217 122.848 118.700 -0.115 0.000 2.289 531 N HA -0.196 4.544 4.740 0.000 0.000 0.184 531 N C 1.625 177.100 175.510 -0.059 0.000 1.016 531 N CA 0.841 53.862 53.050 -0.047 0.000 0.872 531 N CB 0.052 38.534 38.487 -0.008 0.000 0.973 531 N HN 0.609 nan 8.380 nan 0.000 0.433 532 E N 0.257 120.373 120.200 -0.139 0.000 2.233 532 E HA -0.198 4.152 4.350 0.000 0.000 0.199 532 E C 0.947 177.595 176.600 0.080 0.000 1.004 532 E CA 1.192 57.547 56.400 -0.075 0.000 0.819 532 E CB -0.109 29.521 29.700 -0.116 0.000 0.738 532 E HN 0.597 nan 8.360 nan 0.000 0.478 533 Y N -1.347 118.982 120.300 0.048 0.000 2.544 533 Y HA 0.045 4.595 4.550 0.000 0.000 0.286 533 Y C 2.229 178.159 175.900 0.049 0.000 1.141 533 Y CA -0.123 58.005 58.100 0.048 0.000 1.299 533 Y CB 0.140 38.634 38.460 0.056 0.000 1.030 533 Y HN -0.026 nan 8.280 nan 0.000 0.543 534 R N 2.047 122.648 120.500 0.167 0.000 2.117 534 R HA -0.195 4.145 4.340 0.000 0.000 0.243 534 R C 2.123 178.481 176.300 0.097 0.000 1.143 534 R CA 1.608 57.777 56.100 0.116 0.000 0.968 534 R CB -0.813 29.526 30.300 0.066 0.000 0.863 534 R HN 0.264 nan 8.270 nan 0.000 0.444 535 A N -0.560 122.314 122.820 0.089 0.000 2.019 535 A HA -0.142 4.178 4.320 0.000 0.000 0.219 535 A C 2.085 179.708 177.584 0.065 0.000 1.164 535 A CA 1.916 53.992 52.037 0.065 0.000 0.644 535 A CB -1.139 17.894 19.000 0.055 0.000 0.805 535 A HN 0.643 nan 8.150 nan 0.000 0.449 536 T N -2.078 112.527 114.554 0.084 0.000 3.051 536 T HA 0.047 4.397 4.350 0.000 0.000 0.269 536 T C 1.315 176.056 174.700 0.068 0.000 1.127 536 T CA 1.198 63.336 62.100 0.064 0.000 1.107 536 T CB -0.438 68.459 68.868 0.049 0.000 0.898 536 T HN 0.348 nan 8.240 nan 0.000 0.517 537 L N 0.537 121.814 121.223 0.090 0.000 2.592 537 L HA 0.291 4.631 4.340 0.000 0.000 0.227 537 L C 0.232 177.154 176.870 0.087 0.000 1.127 537 L CA -0.436 54.469 54.840 0.109 0.000 0.884 537 L CB -0.382 41.772 42.059 0.158 0.000 1.065 537 L HN 0.118 nan 8.230 nan 0.000 0.457 538 N N 1.396 120.130 118.700 0.057 0.000 2.427 538 N HA -0.017 4.723 4.740 0.000 0.000 0.269 538 N C 0.094 175.623 175.510 0.031 0.000 1.235 538 N CA 0.309 53.380 53.050 0.034 0.000 0.934 538 N CB 0.982 39.478 38.487 0.016 0.000 1.121 538 N HN -0.030 nan 8.380 nan 0.000 0.480 539 S N 1.488 117.212 115.700 0.040 0.000 2.565 539 S HA 0.098 4.568 4.470 0.000 0.000 0.274 539 S C 1.388 175.974 174.600 -0.022 0.000 1.309 539 S CA -0.575 57.651 58.200 0.043 0.000 1.043 539 S CB 0.944 64.197 63.200 0.089 0.000 0.939 539 S HN 0.515 nan 8.310 nan 0.000 0.504 540 K N 3.516 123.873 120.400 -0.072 0.000 2.152 540 K HA -0.079 4.241 4.320 0.000 0.000 0.206 540 K C 0.629 176.933 176.600 -0.494 0.000 1.048 540 K CA 2.056 58.169 56.287 -0.289 0.000 0.933 540 K CB -0.280 32.004 32.500 -0.359 0.000 0.721 540 K HN 0.799 nan 8.250 nan 0.000 0.447 541 Y N -1.353 118.961 120.300 0.023 0.000 2.594 541 Y HA 0.454 5.004 4.550 0.000 0.000 0.283 541 Y C 0.996 176.914 175.900 0.029 0.000 1.140 541 Y CA 0.045 58.159 58.100 0.023 0.000 1.261 541 Y CB -0.251 38.221 38.460 0.021 0.000 1.358 541 Y HN 0.027 nan 8.280 nan 0.000 0.513 542 A N 0.262 123.193 122.820 0.185 0.000 2.240 542 A HA 0.208 4.528 4.320 0.000 0.000 0.292 542 A C 0.719 178.354 177.584 0.085 0.000 1.121 542 A CA 0.001 52.117 52.037 0.131 0.000 0.851 542 A CB 0.023 19.109 19.000 0.143 0.000 1.167 542 A HN 0.272 nan 8.150 nan 0.000 0.503 543 D N -0.839 119.606 120.400 0.074 0.000 2.144 543 D HA 0.012 4.652 4.640 0.000 0.000 0.199 543 D C 0.339 176.665 176.300 0.043 0.000 0.984 543 D CA 1.757 55.780 54.000 0.038 0.000 0.834 543 D CB 0.049 40.859 40.800 0.016 0.000 0.955 543 D HN 0.419 nan 8.370 nan 0.000 0.465 544 I N -0.449 120.178 120.570 0.095 0.000 2.842 544 I HA 0.129 4.299 4.170 0.000 0.000 0.297 544 I C -1.474 174.765 176.117 0.203 0.000 1.380 544 I CA -0.767 60.611 61.300 0.130 0.000 1.018 544 I CB 1.965 40.030 38.000 0.107 0.000 1.311 544 I HN -0.333 nan 8.210 nan 0.000 0.439 545 N N 4.775 123.593 118.700 0.196 0.000 2.524 545 N HA 0.161 4.901 4.740 0.000 0.000 0.283 545 N C 0.301 175.954 175.510 0.238 0.000 1.142 545 N CA -0.214 52.944 53.050 0.180 0.000 0.984 545 N CB 1.646 40.202 38.487 0.115 0.000 1.155 545 N HN 0.665 nan 8.380 nan 0.000 0.467 546 Q N 1.597 121.451 119.800 0.091 0.000 2.079 546 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 546 Q C 0.252 176.119 176.000 -0.223 0.000 0.974 546 Q CA 1.214 56.888 55.803 -0.215 0.000 0.840 546 Q CB 0.167 28.796 28.738 -0.182 0.000 0.898 546 Q HN 0.747 nan 8.270 nan 0.000 0.430 547 I N -3.230 117.298 120.570 -0.071 0.000 3.002 547 I HA 0.488 4.658 4.170 0.000 0.000 0.310 547 I C -0.378 175.742 176.117 0.004 0.000 1.087 547 I CA -1.231 60.040 61.300 -0.048 0.000 1.017 547 I CB 2.033 39.999 38.000 -0.057 0.000 1.226 547 I HN -0.219 nan 8.210 nan 0.000 0.443 548 S N 1.045 116.747 115.700 0.003 0.000 2.584 548 S HA 0.270 4.740 4.470 0.000 0.000 0.273 548 S C 1.080 175.673 174.600 -0.011 0.000 1.311 548 S CA 0.064 58.267 58.200 0.005 0.000 1.034 548 S CB 0.976 64.168 63.200 -0.013 0.000 0.939 548 S HN 0.862 nan 8.310 nan 0.000 0.513 549 S N 3.097 118.793 115.700 -0.007 0.000 2.404 549 S HA -0.060 4.410 4.470 0.000 0.000 0.223 549 S C 2.040 176.623 174.600 -0.029 0.000 1.040 549 S CA 0.885 59.075 58.200 -0.015 0.000 0.957 549 S CB -0.882 62.314 63.200 -0.006 0.000 0.826 549 S HN 0.841 nan 8.310 nan 0.000 0.491 550 S N 1.709 117.389 115.700 -0.033 0.000 2.336 550 S HA 0.131 4.601 4.470 0.000 0.000 0.216 550 S C 0.796 175.343 174.600 -0.089 0.000 1.032 550 S CA 0.302 58.471 58.200 -0.051 0.000 0.973 550 S CB -1.154 62.021 63.200 -0.041 0.000 0.888 550 S HN 0.298 nan 8.310 nan 0.000 0.455 551 V N 3.490 123.329 119.914 -0.125 0.000 2.485 551 V HA 0.122 4.242 4.120 0.000 0.000 0.287 551 V C 1.110 177.109 176.094 -0.159 0.000 1.022 551 V CA 0.233 62.400 62.300 -0.222 0.000 1.067 551 V CB 0.710 32.315 31.823 -0.364 0.000 0.967 551 V HN 0.481 nan 8.190 nan 0.000 0.479 552 K N 3.504 123.813 120.400 -0.152 0.000 2.418 552 K HA 0.184 4.504 4.320 0.000 0.000 0.195 552 K C 1.207 177.758 176.600 -0.081 0.000 1.035 552 K CA 0.617 56.842 56.287 -0.104 0.000 1.003 552 K CB 0.207 32.649 32.500 -0.098 0.000 0.793 552 K HN 0.767 nan 8.250 nan 0.000 0.494 553 A N 1.951 124.703 122.820 -0.112 0.000 3.052 553 A HA 0.022 4.342 4.320 0.000 0.000 0.266 553 A C 1.348 178.950 177.584 0.030 0.000 1.855 553 A CA -0.005 52.023 52.037 -0.015 0.000 1.473 553 A CB -0.654 18.356 19.000 0.017 0.000 1.038 553 A HN 0.294 nan 8.150 nan 0.000 0.619 554 S N 0.051 115.767 115.700 0.028 0.000 2.453 554 S HA -0.119 4.351 4.470 0.000 0.000 0.231 554 S C 1.753 176.379 174.600 0.043 0.000 1.005 554 S CA 1.343 59.559 58.200 0.025 0.000 0.949 554 S CB -0.272 62.936 63.200 0.014 0.000 0.774 554 S HN 0.558 nan 8.310 nan 0.000 0.510 555 S N 2.228 117.977 115.700 0.081 0.000 2.383 555 S HA 0.123 4.593 4.470 0.000 0.000 0.227 555 S C 1.748 176.247 174.600 -0.168 0.000 1.026 555 S CA 1.275 59.498 58.200 0.037 0.000 0.981 555 S CB -0.489 62.852 63.200 0.236 0.000 0.818 555 S HN 0.537 nan 8.310 nan 0.000 0.472 556 I N 1.169 121.765 120.570 0.044 0.000 2.286 556 I HA -0.104 4.066 4.170 0.000 0.000 0.245 556 I C 2.146 178.324 176.117 0.102 0.000 1.104 556 I CA 0.766 62.126 61.300 0.100 0.000 1.397 556 I CB -0.458 37.754 38.000 0.352 0.000 1.072 556 I HN 0.134 nan 8.210 nan 0.000 0.417 557 V N 1.208 121.194 119.914 0.121 0.000 2.343 557 V HA -0.289 3.831 4.120 0.000 0.000 0.247 557 V C 2.755 178.911 176.094 0.103 0.000 1.051 557 V CA 1.999 64.374 62.300 0.126 0.000 1.036 557 V CB -1.030 30.839 31.823 0.077 0.000 0.654 557 V HN 0.488 nan 8.190 nan 0.000 0.451 558 A N -0.232 122.608 122.820 0.034 0.000 1.902 558 A HA -0.203 4.117 4.320 0.000 0.000 0.217 558 A C 2.482 180.087 177.584 0.036 0.000 1.181 558 A CA 2.228 54.282 52.037 0.028 0.000 0.623 558 A CB -0.680 18.310 19.000 -0.017 0.000 0.818 558 A HN 0.522 nan 8.150 nan 0.000 0.443 559 S N -0.037 115.618 115.700 -0.075 0.000 2.368 559 S HA -0.111 4.359 4.470 0.000 0.000 0.225 559 S C 1.808 176.541 174.600 0.222 0.000 1.030 559 S CA 1.453 59.673 58.200 0.034 0.000 0.999 559 S CB -0.479 62.638 63.200 -0.139 0.000 0.844 559 S HN 0.498 nan 8.310 nan 0.000 0.459 560 L N 0.011 121.341 121.223 0.178 0.000 2.079 560 L HA -0.127 4.213 4.340 0.000 0.000 0.210 560 L C 2.223 179.183 176.870 0.151 0.000 1.081 560 L CA 1.381 56.325 54.840 0.172 0.000 0.752 560 L CB -0.464 41.697 42.059 0.170 0.000 0.896 560 L HN 0.270 nan 8.230 nan 0.000 0.433 561 F N 0.436 120.425 119.950 0.064 0.000 2.075 561 F HA -0.231 4.296 4.527 0.000 0.000 0.297 561 F C 2.205 178.088 175.800 0.137 0.000 1.113 561 F CA 1.561 59.620 58.000 0.098 0.000 1.218 561 F CB -0.157 38.903 39.000 0.099 0.000 0.984 561 F HN -0.138 nan 8.300 nan 0.000 0.472 562 L N 0.334 121.676 121.223 0.198 0.000 2.042 562 L HA -0.269 4.071 4.340 0.000 0.000 0.210 562 L C 2.516 179.165 176.870 -0.368 0.000 1.076 562 L CA 1.883 56.724 54.840 0.002 0.000 0.749 562 L CB -0.872 41.215 42.059 0.046 0.000 0.893 562 L HN 0.130 nan 8.230 nan 0.000 0.432 563 K N 0.159 120.315 120.400 -0.407 0.000 2.160 563 K HA -0.205 4.115 4.320 0.000 0.000 0.206 563 K C 1.851 178.211 176.600 -0.402 0.000 1.047 563 K CA 1.210 57.188 56.287 -0.516 0.000 0.930 563 K CB 0.085 32.551 32.500 -0.055 0.000 0.720 563 K HN 0.227 nan 8.250 nan 0.000 0.450 564 E N -0.442 119.514 120.200 -0.406 0.000 2.409 564 E HA -0.152 4.198 4.350 0.000 0.000 0.198 564 E C 0.762 176.829 176.600 -0.889 0.000 1.024 564 E CA 0.869 56.893 56.400 -0.627 0.000 0.861 564 E CB 0.029 29.246 29.700 -0.806 0.000 0.788 564 E HN 0.398 nan 8.360 nan 0.000 0.521 565 F N -0.489 119.212 119.950 -0.415 0.000 2.653 565 F HA 0.128 4.655 4.527 0.000 0.000 0.304 565 F C 0.437 176.048 175.800 -0.314 0.000 1.092 565 F CA -0.130 57.668 58.000 -0.336 0.000 1.279 565 F CB 0.968 39.779 39.000 -0.314 0.000 1.044 565 F HN -0.314 nan 8.300 nan 0.000 0.564 566 V N 1.248 120.988 119.914 -0.290 0.000 2.407 566 V HA 0.232 4.352 4.120 0.000 0.000 0.291 566 V C 0.241 176.238 176.094 -0.162 0.000 1.018 566 V CA -0.531 61.628 62.300 -0.234 0.000 0.842 566 V CB 1.630 33.231 31.823 -0.369 0.000 0.996 566 V HN 0.019 nan 8.190 nan 0.000 0.426 567 Q N 2.641 122.380 119.800 -0.102 0.000 2.226 567 Q HA 0.142 4.482 4.340 0.000 0.000 0.199 567 Q C 0.975 176.952 176.000 -0.037 0.000 0.945 567 Q CA 0.910 56.664 55.803 -0.081 0.000 0.861 567 Q CB 0.104 28.796 28.738 -0.076 0.000 0.953 567 Q HN 0.734 nan 8.270 nan 0.000 0.490 568 N N -0.193 118.499 118.700 -0.014 0.000 2.604 568 N HA 0.098 4.838 4.740 0.000 0.000 0.284 568 N C -1.670 173.859 175.510 0.032 0.000 1.716 568 N CA 0.087 53.143 53.050 0.009 0.000 0.859 568 N CB 0.694 39.179 38.487 -0.004 0.000 1.403 568 N HN -0.150 nan 8.380 nan 0.000 0.501 569 T N -0.214 114.379 114.554 0.064 0.000 2.916 569 T HA 0.645 4.995 4.350 0.000 0.000 0.298 569 T C -0.351 174.461 174.700 0.187 0.000 1.031 569 T CA -0.578 61.581 62.100 0.100 0.000 0.993 569 T CB 1.743 70.666 68.868 0.091 0.000 1.045 569 T HN 0.285 nan 8.240 nan 0.000 0.454 570 A N 2.539 125.487 122.820 0.212 0.000 2.548 570 A HA 0.427 4.747 4.320 0.000 0.000 0.247 570 A C -0.659 177.160 177.584 0.391 0.000 1.067 570 A CA 0.074 52.291 52.037 0.299 0.000 0.757 570 A CB -0.386 18.837 19.000 0.373 0.000 0.996 570 A HN 0.879 nan 8.150 nan 0.000 0.504 571 W N 2.383 123.761 121.300 0.131 0.000 3.259 571 W HA 0.589 5.249 4.660 0.000 0.000 0.331 571 W C -0.724 175.852 176.519 0.094 0.000 1.144 571 W CA 0.086 57.499 57.345 0.114 0.000 1.227 571 W CB 1.096 30.621 29.460 0.109 0.000 1.371 571 W HN 0.959 nan 8.180 nan 0.000 0.491 572 A N 3.751 126.110 122.820 -0.768 0.000 2.454 572 A HA 0.707 5.028 4.320 0.000 0.000 0.302 572 A C -2.174 174.902 177.584 -0.847 0.000 1.079 572 A CA -0.693 50.814 52.037 -0.884 0.000 0.731 572 A CB 1.645 20.354 19.000 -0.485 0.000 1.299 572 A HN 0.952 nan 8.150 nan 0.000 0.413 573 H N 0.732 119.407 119.070 -0.658 0.000 2.823 573 H HA 0.646 5.202 4.556 0.000 0.000 0.332 573 H C -1.710 173.637 175.328 0.031 0.000 0.980 573 H CA -0.670 55.251 56.048 -0.213 0.000 1.286 573 H CB 0.623 30.333 29.762 -0.087 0.000 1.541 573 H HN 0.474 nan 8.280 nan 0.000 0.521 574 I N 4.451 124.857 120.570 -0.273 0.000 2.330 574 I HA 0.165 4.336 4.170 0.000 0.000 0.289 574 I C -0.230 175.724 176.117 -0.272 0.000 1.001 574 I CA -0.657 60.514 61.300 -0.214 0.000 1.193 574 I CB 1.159 39.121 38.000 -0.062 0.000 1.345 574 I HN 0.581 nan 8.210 nan 0.000 0.461 575 D N 7.678 127.940 120.400 -0.228 0.000 2.313 575 D HA 0.257 4.898 4.640 0.000 0.000 0.239 575 D C 0.540 176.833 176.300 -0.011 0.000 1.142 575 D CA -0.241 53.721 54.000 -0.063 0.000 0.847 575 D CB 1.202 42.072 40.800 0.117 0.000 1.082 575 D HN 0.584 nan 8.370 nan 0.000 0.480 576 I N 0.929 121.481 120.570 -0.030 0.000 3.927 576 I HA 0.350 4.520 4.170 0.000 0.000 0.332 576 I C 1.563 177.662 176.117 -0.029 0.000 1.485 576 I CA -0.558 60.676 61.300 -0.110 0.000 1.131 576 I CB 0.611 38.540 38.000 -0.119 0.000 1.092 576 I HN 0.207 nan 8.210 nan 0.000 0.410 577 A N 2.093 124.942 122.820 0.048 0.000 1.927 577 A HA -0.148 4.172 4.320 0.000 0.000 0.220 577 A C 2.264 180.004 177.584 0.260 0.000 1.185 577 A CA 2.334 54.469 52.037 0.163 0.000 0.639 577 A CB -1.313 17.788 19.000 0.168 0.000 0.820 577 A HN 0.590 nan 8.150 nan 0.000 0.451 578 G N -2.218 106.677 108.800 0.160 0.000 2.551 578 G HA2 0.165 4.125 3.960 0.000 0.000 0.216 578 G HA3 0.165 4.125 3.960 0.000 0.000 0.216 578 G C 1.242 176.246 174.900 0.173 0.000 1.137 578 G CA 1.018 46.228 45.100 0.184 0.000 0.798 578 G HN 0.396 nan 8.290 nan 0.000 0.536 579 V N -0.183 119.737 119.914 0.010 0.000 3.621 579 V HA 0.102 4.222 4.120 0.000 0.000 0.263 579 V C 2.666 178.707 176.094 -0.088 0.000 1.272 579 V CA 1.381 63.593 62.300 -0.147 0.000 1.080 579 V CB 0.780 32.263 31.823 -0.567 0.000 0.816 579 V HN 0.403 nan 8.190 nan 0.000 0.451 580 S N -0.455 115.278 115.700 0.055 0.000 2.371 580 S HA -0.112 4.358 4.470 0.000 0.000 0.224 580 S C 0.621 175.375 174.600 0.257 0.000 1.029 580 S CA 0.534 58.845 58.200 0.184 0.000 0.978 580 S CB -0.122 63.209 63.200 0.218 0.000 0.833 580 S HN 0.661 nan 8.310 nan 0.000 0.466 581 W N 2.880 124.149 121.300 -0.053 0.000 2.433 581 W HA 0.436 5.096 4.660 0.000 0.000 0.315 581 W C -0.688 175.499 176.519 -0.553 0.000 1.087 581 W CA -0.948 56.191 57.345 -0.342 0.000 1.205 581 W CB 0.871 29.884 29.460 -0.746 0.000 1.288 581 W HN 0.149 nan 8.180 nan 0.000 0.504 582 N N 5.636 123.846 118.700 -0.817 0.000 2.555 582 N HA 0.041 4.781 4.740 0.000 0.000 0.244 582 N C 0.623 175.830 175.510 -0.505 0.000 1.114 582 N CA -0.070 52.689 53.050 -0.485 0.000 0.963 582 N CB -0.280 38.016 38.487 -0.319 0.000 1.276 582 N HN 0.312 nan 8.380 nan 0.000 0.510 583 F N 1.792 121.762 119.950 0.035 0.000 2.126 583 F HA -0.140 4.387 4.527 0.000 0.000 0.299 583 F C 2.360 178.208 175.800 0.080 0.000 1.096 583 F CA 0.964 59.073 58.000 0.181 0.000 1.255 583 F CB 0.050 39.147 39.000 0.162 0.000 0.997 583 F HN 0.377 nan 8.300 nan 0.000 0.479 584 K N 0.740 121.256 120.400 0.193 0.000 2.057 584 K HA -0.030 4.290 4.320 0.000 0.000 0.206 584 K C 2.076 178.707 176.600 0.052 0.000 1.050 584 K CA 1.338 57.694 56.287 0.114 0.000 0.935 584 K CB -0.558 31.994 32.500 0.088 0.000 0.715 584 K HN 0.242 nan 8.250 nan 0.000 0.439 585 A N 0.612 123.422 122.820 -0.016 0.000 2.208 585 A HA 0.029 4.349 4.320 0.000 0.000 0.209 585 A C 0.206 177.735 177.584 -0.091 0.000 1.161 585 A CA 0.429 52.434 52.037 -0.053 0.000 0.782 585 A CB -0.204 18.753 19.000 -0.072 0.000 0.816 585 A HN 0.460 nan 8.150 nan 0.000 0.477 586 R N -1.058 119.383 120.500 -0.099 0.000 3.336 586 R HA -0.181 4.159 4.340 0.000 0.000 0.260 586 R C -0.386 175.752 176.300 -0.269 0.000 1.032 586 R CA 1.370 57.469 56.100 -0.002 0.000 0.693 586 R CB -2.203 28.172 30.300 0.124 0.000 1.134 586 R HN 0.851 nan 8.270 nan 0.000 0.433 587 K N -2.213 117.628 120.400 -0.932 0.000 2.579 587 K HA 0.588 4.908 4.320 0.000 0.000 0.284 587 K C -3.302 172.455 176.600 -1.406 0.000 0.990 587 K CA -2.230 53.436 56.287 -1.035 0.000 0.880 587 K CB 2.590 34.852 32.500 -0.397 0.000 1.488 587 K HN -0.281 nan 8.250 nan 0.000 0.425 588 P HA 0.213 nan 4.420 nan 0.000 0.274 588 P C -0.458 176.773 177.300 -0.115 0.000 1.256 588 P CA -0.555 62.334 63.100 -0.352 0.000 0.795 588 P CB 0.635 32.342 31.700 0.012 0.000 1.038 589 K N 0.107 120.493 120.400 -0.023 0.000 2.334 589 K HA 0.177 4.497 4.320 0.000 0.000 0.195 589 K C 1.058 177.586 176.600 -0.121 0.000 1.045 589 K CA 0.615 56.899 56.287 -0.005 0.000 1.004 589 K CB -0.324 32.224 32.500 0.080 0.000 0.837 589 K HN 0.791 nan 8.250 nan 0.000 0.510 590 G N 2.555 111.346 108.800 -0.015 0.000 2.246 590 G HA2 -0.299 3.661 3.960 0.000 0.000 0.273 590 G HA3 -0.299 3.661 3.960 0.000 0.000 0.273 590 G C -0.131 174.744 174.900 -0.041 0.000 1.055 590 G CA -0.181 44.882 45.100 -0.061 0.000 0.851 590 G HN 0.351 nan 8.290 nan 0.000 0.500 591 F N 0.554 120.458 119.950 -0.076 0.000 2.608 591 F HA 0.370 4.897 4.527 0.000 0.000 0.380 591 F C 1.588 177.360 175.800 -0.046 0.000 1.083 591 F CA 1.893 59.863 58.000 -0.051 0.000 1.266 591 F CB 0.540 39.536 39.000 -0.007 0.000 1.076 591 F HN 0.979 nan 8.300 nan 0.000 0.574 592 G N 3.227 111.747 108.800 -0.467 0.000 2.259 592 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 592 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 592 G C 0.790 175.586 174.900 -0.173 0.000 1.001 592 G CA 0.032 44.990 45.100 -0.237 0.000 0.627 592 G HN 0.665 nan 8.290 nan 0.000 0.501 593 V N 1.247 121.060 119.914 -0.168 0.000 2.255 593 V HA -0.201 3.919 4.120 0.000 0.000 0.247 593 V C 2.874 178.814 176.094 -0.257 0.000 1.051 593 V CA 2.930 65.139 62.300 -0.151 0.000 1.018 593 V CB -0.546 31.192 31.823 -0.142 0.000 0.641 593 V HN 0.516 nan 8.190 nan 0.000 0.445 594 R N -0.745 119.547 120.500 -0.345 0.000 2.090 594 R HA -0.050 4.290 4.340 0.000 0.000 0.228 594 R C 2.205 178.339 176.300 -0.276 0.000 1.110 594 R CA 1.079 56.890 56.100 -0.481 0.000 0.973 594 R CB -0.483 29.628 30.300 -0.315 0.000 0.869 594 R HN 0.383 nan 8.270 nan 0.000 0.440 595 L N 1.178 122.260 121.223 -0.235 0.000 2.012 595 L HA -0.165 4.175 4.340 0.000 0.000 0.210 595 L C 1.908 178.742 176.870 -0.059 0.000 1.073 595 L CA 1.759 56.504 54.840 -0.158 0.000 0.748 595 L CB -0.321 41.600 42.059 -0.230 0.000 0.891 595 L HN 0.130 nan 8.230 nan 0.000 0.431 596 L N -1.509 119.681 121.223 -0.056 0.000 2.072 596 L HA -0.158 4.182 4.340 0.000 0.000 0.205 596 L C 2.324 179.263 176.870 0.116 0.000 1.079 596 L CA 1.546 56.422 54.840 0.061 0.000 0.752 596 L CB -0.925 41.175 42.059 0.069 0.000 0.906 596 L HN 0.276 nan 8.230 nan 0.000 0.436 597 T N -1.037 113.511 114.554 -0.009 0.000 2.777 597 T HA -0.133 4.217 4.350 0.000 0.000 0.266 597 T C 1.775 176.513 174.700 0.062 0.000 1.040 597 T CA 0.956 63.051 62.100 -0.008 0.000 1.141 597 T CB -0.089 68.659 68.868 -0.200 0.000 0.868 597 T HN 0.266 nan 8.240 nan 0.000 0.444 598 E N 0.688 120.925 120.200 0.062 0.000 2.110 598 E HA -0.097 4.254 4.350 0.000 0.000 0.193 598 E C 1.888 178.553 176.600 0.108 0.000 0.988 598 E CA 0.775 57.250 56.400 0.124 0.000 0.804 598 E CB -0.413 29.358 29.700 0.118 0.000 0.745 598 E HN 0.511 nan 8.360 nan 0.000 0.458 599 F N 1.624 121.557 119.950 -0.030 0.000 2.069 599 F HA -0.239 4.288 4.527 0.000 0.000 0.298 599 F C 2.245 178.037 175.800 -0.014 0.000 1.113 599 F CA 1.212 59.184 58.000 -0.046 0.000 1.214 599 F CB -0.478 38.478 39.000 -0.072 0.000 0.978 599 F HN -0.215 nan 8.300 nan 0.000 0.474 600 V N 0.089 119.919 119.914 -0.140 0.000 2.307 600 V HA -0.268 3.852 4.120 0.000 0.000 0.245 600 V C 2.435 178.442 176.094 -0.146 0.000 1.045 600 V CA 1.511 63.684 62.300 -0.210 0.000 1.024 600 V CB -0.750 31.062 31.823 -0.019 0.000 0.651 600 V HN 0.296 nan 8.190 nan 0.000 0.449 601 L N 0.377 121.571 121.223 -0.050 0.000 2.046 601 L HA -0.111 4.229 4.340 0.000 0.000 0.208 601 L C 1.808 178.655 176.870 -0.037 0.000 1.077 601 L CA 1.920 56.750 54.840 -0.017 0.000 0.747 601 L CB -1.372 40.718 42.059 0.052 0.000 0.896 601 L HN 0.453 nan 8.230 nan 0.000 0.432 602 N N -1.350 117.318 118.700 -0.053 0.000 2.270 602 N HA -0.001 4.739 4.740 0.000 0.000 0.198 602 N C 0.256 175.718 175.510 -0.080 0.000 1.117 602 N CA -0.276 52.748 53.050 -0.044 0.000 0.845 602 N CB 0.382 38.865 38.487 -0.007 0.000 0.980 602 N HN 0.338 nan 8.380 nan 0.000 0.486 603 D N 0.000 120.313 120.400 -0.145 0.000 6.856 603 D HA 0.000 4.640 4.640 0.000 0.000 0.175 603 D CA 0.000 53.930 54.000 -0.117 0.000 0.868 603 D CB 0.000 40.712 40.800 -0.147 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683