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 1gz1_1_A DATA FIRST_RESID 89 DATA SEQUENCE YAGNPFEGVQ LWANNYYRSE VHTLAIPQIT DPALRAAASA VAEVPSFQWL DATA SEQUENCE DRNVTVDTLL VQTLSEIREA NQAGANPQYA AQIVVYDLPD RDcAAAASNG DATA SEQUENCE EWAIANNGVN NYKAYINRIR EILISFSDVR TILVIEPDSL ANMVTNMNVP DATA SEQUENCE KcSGAASTYR ELTIYALKQL DLPHVAMYMD AGHAGWLGWP ANIQPAAELF DATA SEQUENCE AKIYEDAGKP RAVRGLATNV ANYNAWSVSS PPPYTSPNPN YDEKHYIEAF DATA SEQUENCE RPLLEARGFP AQFIVDQGRS GKQPTGQKEW GHWcNAIGTG FGMRPTANTG DATA SEQUENCE HQYVDAFVWV KPGGECDGTS DTTAARYAYH cGLEDALKPA PEAGQWFNEY DATA SEQUENCE FIQLLRNANP PF 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 89 Y HA 0.000 nan 4.550 nan 0.000 0.201 89 Y C 0.000 175.912 175.900 0.019 0.000 1.272 89 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 89 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 90 A N 3.989 126.508 122.820 -0.502 0.000 2.260 90 A HA 0.831 4.858 4.320 -0.488 0.000 0.312 90 A C 0.273 177.561 177.584 -0.493 0.000 1.321 90 A CA 0.223 52.046 52.037 -0.356 0.000 0.928 90 A CB -0.153 18.720 19.000 -0.212 0.000 1.158 90 A HN 1.794 nan 8.150 nan 0.000 0.542 91 G N 2.006 110.681 108.800 -0.208 0.000 1.950 91 G HA2 0.222 3.889 3.960 -0.488 0.000 0.231 91 G HA3 0.222 3.889 3.960 -0.488 0.000 0.231 91 G C -1.192 173.795 174.900 0.146 0.000 1.685 91 G CA -0.995 44.076 45.100 -0.048 0.000 0.922 91 G HN 0.790 nan 8.290 nan 0.000 0.717 92 N N 3.605 122.383 118.700 0.128 0.000 2.420 92 N HA 0.324 4.771 4.740 -0.488 0.000 0.262 92 N C -0.618 175.015 175.510 0.206 0.000 1.144 92 N CA -2.154 51.012 53.050 0.194 0.000 0.952 92 N CB 1.728 40.312 38.487 0.162 0.000 1.081 92 N HN 0.188 nan 8.380 nan 0.000 0.480 93 P HA -0.073 nan 4.420 nan 0.000 0.225 93 P C 0.678 177.945 177.300 -0.056 0.000 1.148 93 P CA 1.058 64.198 63.100 0.067 0.000 0.779 93 P CB -0.008 31.695 31.700 0.005 0.000 0.780 94 F N 0.106 120.114 119.950 0.096 0.000 2.743 94 F HA 0.117 4.351 4.527 -0.489 0.000 0.297 94 F C 1.399 177.218 175.800 0.031 0.000 1.131 94 F CA -0.024 58.010 58.000 0.056 0.000 1.426 94 F CB -0.218 38.802 39.000 0.034 0.000 1.116 94 F HN -0.077 nan 8.300 nan 0.000 0.583 95 E N 0.083 120.388 120.200 0.176 0.000 2.289 95 E HA 0.371 4.429 4.350 -0.488 0.000 0.278 95 E C 1.037 177.673 176.600 0.060 0.000 1.032 95 E CA 0.460 56.922 56.400 0.103 0.000 0.854 95 E CB 0.626 30.376 29.700 0.083 0.000 1.046 95 E HN 0.347 nan 8.360 nan 0.000 0.409 96 G N 2.571 111.395 108.800 0.040 0.000 2.136 96 G HA2 -0.246 3.422 3.960 -0.488 0.000 0.242 96 G HA3 -0.246 3.422 3.960 -0.488 0.000 0.242 96 G C -0.060 174.840 174.900 0.000 0.000 0.989 96 G CA 0.313 45.423 45.100 0.016 0.000 0.682 96 G HN 0.944 nan 8.290 nan 0.000 0.522 97 V N -3.926 115.991 119.914 0.006 0.000 3.040 97 V HA 0.856 4.683 4.120 -0.488 0.000 0.312 97 V C -0.090 175.995 176.094 -0.014 0.000 1.115 97 V CA -1.367 60.922 62.300 -0.018 0.000 0.998 97 V CB 1.815 33.629 31.823 -0.014 0.000 1.042 97 V HN 0.281 nan 8.190 nan 0.000 0.433 98 Q N 1.310 121.068 119.800 -0.069 0.000 2.205 98 Q HA 0.690 4.737 4.340 -0.488 0.000 0.249 98 Q C -1.288 174.793 176.000 0.136 0.000 0.948 98 Q CA -0.733 55.042 55.803 -0.047 0.000 0.895 98 Q CB 2.368 30.898 28.738 -0.346 0.000 1.249 98 Q HN 0.680 nan 8.270 nan 0.000 0.458 99 L N 1.149 122.505 121.223 0.221 0.000 2.296 99 L HA 0.359 4.406 4.340 -0.488 0.000 0.286 99 L C -0.514 176.582 176.870 0.377 0.000 1.023 99 L CA -0.706 54.285 54.840 0.252 0.000 0.812 99 L CB 0.986 43.137 42.059 0.154 0.000 1.223 99 L HN 0.542 nan 8.230 nan 0.000 0.421 100 W N 3.899 125.276 121.300 0.128 0.000 2.303 100 W HA 0.425 4.790 4.660 -0.490 0.000 0.318 100 W C -0.424 176.055 176.519 -0.067 0.000 1.362 100 W CA -0.797 56.504 57.345 -0.074 0.000 1.234 100 W CB 1.126 30.487 29.460 -0.165 0.000 1.248 100 W HN 0.546 nan 8.180 nan 0.000 0.546 101 A N 5.939 128.390 122.820 -0.615 0.000 2.302 101 A HA 0.203 4.230 4.320 -0.488 0.000 0.295 101 A C -0.089 177.049 177.584 -0.742 0.000 1.235 101 A CA -0.544 51.206 52.037 -0.479 0.000 0.876 101 A CB -0.163 18.630 19.000 -0.345 0.000 1.133 101 A HN 0.732 nan 8.150 nan 0.000 0.533 102 N N 2.220 120.779 118.700 -0.234 0.000 2.467 102 N HA 0.075 4.523 4.740 -0.488 0.000 0.262 102 N C 0.324 175.875 175.510 0.069 0.000 1.234 102 N CA -0.540 52.516 53.050 0.011 0.000 0.952 102 N CB 0.551 39.208 38.487 0.283 0.000 1.158 102 N HN 0.430 nan 8.380 nan 0.000 0.463 103 N N -0.518 118.280 118.700 0.163 0.000 2.463 103 N HA -0.098 4.350 4.740 -0.488 0.000 0.181 103 N C 0.595 176.193 175.510 0.147 0.000 1.078 103 N CA 0.294 53.410 53.050 0.110 0.000 0.902 103 N CB -0.328 38.228 38.487 0.116 0.000 0.970 103 N HN 0.647 nan 8.380 nan 0.000 0.451 104 Y N 0.347 120.722 120.300 0.125 0.000 2.163 104 Y HA -0.234 4.030 4.550 -0.476 0.000 0.288 104 Y C 2.371 178.347 175.900 0.126 0.000 1.136 104 Y CA 1.450 59.624 58.100 0.123 0.000 1.147 104 Y CB -0.445 38.117 38.460 0.171 0.000 0.987 104 Y HN -0.011 nan 8.280 nan 0.000 0.509 105 Y N 0.971 121.389 120.300 0.196 0.000 2.200 105 Y HA -0.170 4.087 4.550 -0.489 0.000 0.290 105 Y C 2.830 178.702 175.900 -0.047 0.000 1.137 105 Y CA 2.003 60.168 58.100 0.108 0.000 1.163 105 Y CB -0.527 38.084 38.460 0.251 0.000 0.988 105 Y HN 0.066 nan 8.280 nan 0.000 0.518 106 R N -0.347 120.198 120.500 0.075 0.000 2.094 106 R HA -0.195 3.852 4.340 -0.488 0.000 0.239 106 R C 2.324 178.555 176.300 -0.115 0.000 1.137 106 R CA 2.105 58.203 56.100 -0.002 0.000 0.943 106 R CB -0.535 29.776 30.300 0.020 0.000 0.850 106 R HN 0.311 nan 8.270 nan 0.000 0.433 107 S N 0.540 116.140 115.700 -0.168 0.000 2.370 107 S HA -0.162 4.015 4.470 -0.488 0.000 0.226 107 S C 1.626 175.970 174.600 -0.427 0.000 1.033 107 S CA 1.553 59.614 58.200 -0.231 0.000 1.011 107 S CB -0.212 62.859 63.200 -0.214 0.000 0.852 107 S HN 0.449 nan 8.310 nan 0.000 0.457 108 E N 0.389 120.209 120.200 -0.635 0.000 2.070 108 E HA -0.152 3.905 4.350 -0.488 0.000 0.197 108 E C 2.117 177.954 176.600 -1.270 0.000 1.004 108 E CA 1.471 57.259 56.400 -1.019 0.000 0.805 108 E CB -0.241 28.777 29.700 -1.138 0.000 0.744 108 E HN 0.276 nan 8.360 nan 0.000 0.451 109 V N 0.879 120.140 119.914 -1.089 0.000 2.307 109 V HA -0.231 3.597 4.120 -0.488 0.000 0.245 109 V C 2.131 177.810 176.094 -0.692 0.000 1.045 109 V CA 1.736 63.444 62.300 -0.986 0.000 1.024 109 V CB -0.522 30.864 31.823 -0.728 0.000 0.651 109 V HN 0.355 nan 8.190 nan 0.000 0.449 110 H N 0.181 118.996 119.070 -0.426 0.000 2.428 110 H HA -0.066 4.197 4.556 -0.489 0.000 0.296 110 H C 2.518 177.686 175.328 -0.266 0.000 1.062 110 H CA 2.081 57.964 56.048 -0.275 0.000 1.350 110 H CB -0.047 29.592 29.762 -0.206 0.000 1.403 110 H HN 0.630 nan 8.280 nan 0.000 0.533 111 T N -1.815 112.603 114.554 -0.226 0.000 3.044 111 T HA 0.096 4.153 4.350 -0.488 0.000 0.255 111 T C 2.035 176.574 174.700 -0.268 0.000 1.073 111 T CA 0.164 62.137 62.100 -0.211 0.000 1.125 111 T CB -0.206 68.541 68.868 -0.201 0.000 0.908 111 T HN 0.126 nan 8.240 nan 0.000 0.480 112 L N -0.189 120.764 121.223 -0.450 0.000 2.500 112 L HA 0.551 4.598 4.340 -0.488 0.000 0.219 112 L C 2.910 179.573 176.870 -0.344 0.000 1.057 112 L CA 0.631 55.206 54.840 -0.443 0.000 0.854 112 L CB -0.222 41.403 42.059 -0.723 0.000 1.078 112 L HN 0.345 nan 8.230 nan 0.000 0.480 113 A N 0.078 122.628 122.820 -0.450 0.000 1.938 113 A HA 0.135 4.163 4.320 -0.488 0.000 0.207 113 A C 2.055 179.579 177.584 -0.100 0.000 1.292 113 A CA 0.281 52.196 52.037 -0.202 0.000 0.700 113 A CB -0.278 18.480 19.000 -0.404 0.000 0.947 113 A HN 0.146 nan 8.150 nan 0.000 0.476 114 I N 0.515 120.977 120.570 -0.179 0.000 2.226 114 I HA -0.131 3.746 4.170 -0.488 0.000 0.245 114 I C -0.819 175.270 176.117 -0.046 0.000 1.100 114 I CA 1.200 62.440 61.300 -0.100 0.000 1.374 114 I CB -0.616 37.287 38.000 -0.163 0.000 1.057 114 I HN 0.214 nan 8.210 nan 0.000 0.413 115 P HA -0.143 nan 4.420 nan 0.000 0.225 115 P C 1.219 178.515 177.300 -0.007 0.000 1.148 115 P CA 1.033 64.116 63.100 -0.029 0.000 0.779 115 P CB 0.060 31.734 31.700 -0.043 0.000 0.780 116 Q N -1.200 118.602 119.800 0.004 0.000 2.356 116 Q HA 0.231 4.278 4.340 -0.488 0.000 0.205 116 Q C 0.420 176.452 176.000 0.053 0.000 0.901 116 Q CA 0.053 55.878 55.803 0.036 0.000 0.938 116 Q CB -0.062 28.713 28.738 0.061 0.000 1.081 116 Q HN 0.287 nan 8.270 nan 0.000 0.517 117 I N 1.082 121.683 120.570 0.051 0.000 2.328 117 I HA 0.125 4.003 4.170 -0.488 0.000 0.287 117 I C 1.146 177.288 176.117 0.042 0.000 1.012 117 I CA -0.154 61.184 61.300 0.063 0.000 1.195 117 I CB 1.797 39.851 38.000 0.090 0.000 1.350 117 I HN 0.026 nan 8.210 nan 0.000 0.464 118 T N 0.214 114.790 114.554 0.037 0.000 2.978 118 T HA -0.061 3.996 4.350 -0.488 0.000 0.262 118 T C 0.801 175.517 174.700 0.026 0.000 1.063 118 T CA 0.208 62.325 62.100 0.027 0.000 1.140 118 T CB -0.079 68.803 68.868 0.023 0.000 0.886 118 T HN 0.468 nan 8.240 nan 0.000 0.470 119 D N 3.665 124.082 120.400 0.029 0.000 2.363 119 D HA 0.147 4.495 4.640 -0.488 0.000 0.263 119 D C -1.337 174.980 176.300 0.028 0.000 1.258 119 D CA -2.358 51.657 54.000 0.026 0.000 0.907 119 D CB 1.358 42.173 40.800 0.025 0.000 1.107 119 D HN 0.041 nan 8.370 nan 0.000 0.495 120 P HA -0.252 nan 4.420 nan 0.000 0.217 120 P C 1.098 178.417 177.300 0.032 0.000 1.162 120 P CA 2.121 65.237 63.100 0.027 0.000 0.901 120 P CB -0.010 31.704 31.700 0.023 0.000 0.793 121 A N -0.270 122.570 122.820 0.033 0.000 1.892 121 A HA -0.209 3.819 4.320 -0.488 0.000 0.218 121 A C 2.412 180.025 177.584 0.048 0.000 1.188 121 A CA 1.927 53.988 52.037 0.040 0.000 0.631 121 A CB -1.682 17.340 19.000 0.037 0.000 0.822 121 A HN 0.140 nan 8.150 nan 0.000 0.447 122 L N -1.160 120.089 121.223 0.044 0.000 2.083 122 L HA -0.161 3.886 4.340 -0.488 0.000 0.209 122 L C 2.821 179.722 176.870 0.052 0.000 1.083 122 L CA 1.715 56.584 54.840 0.048 0.000 0.752 122 L CB -0.491 41.596 42.059 0.047 0.000 0.899 122 L HN 0.555 nan 8.230 nan 0.000 0.433 123 R N 0.548 121.075 120.500 0.045 0.000 2.153 123 R HA -0.077 3.970 4.340 -0.488 0.000 0.218 123 R C 2.237 178.551 176.300 0.022 0.000 1.072 123 R CA 1.045 57.167 56.100 0.036 0.000 0.990 123 R CB -0.066 30.251 30.300 0.027 0.000 0.889 123 R HN 0.262 nan 8.270 nan 0.000 0.452 124 A N 1.133 123.973 122.820 0.032 0.000 1.898 124 A HA -0.046 3.981 4.320 -0.488 0.000 0.216 124 A C 2.383 179.985 177.584 0.030 0.000 1.181 124 A CA 1.498 53.557 52.037 0.036 0.000 0.620 124 A CB -0.705 18.325 19.000 0.049 0.000 0.819 124 A HN 0.510 nan 8.150 nan 0.000 0.442 125 A N -0.094 122.749 122.820 0.038 0.000 1.902 125 A HA 0.158 4.185 4.320 -0.488 0.000 0.217 125 A C 2.499 179.992 177.584 -0.151 0.000 1.181 125 A CA 2.080 54.122 52.037 0.007 0.000 0.623 125 A CB -1.006 18.036 19.000 0.071 0.000 0.818 125 A HN 1.046 nan 8.150 nan 0.000 0.443 126 A N -0.633 122.163 122.820 -0.040 0.000 1.902 126 A HA -0.092 3.935 4.320 -0.488 0.000 0.217 126 A C 2.447 179.988 177.584 -0.072 0.000 1.181 126 A CA 2.119 54.185 52.037 0.048 0.000 0.623 126 A CB -0.894 18.213 19.000 0.179 0.000 0.818 126 A HN 0.444 nan 8.150 nan 0.000 0.443 127 S N -0.410 115.231 115.700 -0.100 0.000 2.382 127 S HA 0.000 4.177 4.470 -0.488 0.000 0.228 127 S C 2.252 176.826 174.600 -0.043 0.000 1.027 127 S CA 1.088 59.229 58.200 -0.098 0.000 0.991 127 S CB -0.375 62.824 63.200 -0.002 0.000 0.823 127 S HN 0.785 nan 8.310 nan 0.000 0.469 128 A N 1.031 123.809 122.820 -0.070 0.000 1.898 128 A HA -0.014 4.014 4.320 -0.488 0.000 0.216 128 A C 2.264 179.737 177.584 -0.185 0.000 1.181 128 A CA 1.289 53.298 52.037 -0.047 0.000 0.620 128 A CB -0.793 18.261 19.000 0.090 0.000 0.819 128 A HN 0.347 nan 8.150 nan 0.000 0.442 129 V N 0.069 119.671 119.914 -0.520 0.000 2.490 129 V HA -0.251 3.576 4.120 -0.488 0.000 0.250 129 V C 2.945 179.053 176.094 0.025 0.000 1.061 129 V CA 1.714 63.706 62.300 -0.513 0.000 1.064 129 V CB -1.264 30.178 31.823 -0.635 0.000 0.670 129 V HN 0.596 nan 8.190 nan 0.000 0.461 130 A N -0.338 122.529 122.820 0.078 0.000 2.070 130 A HA -0.159 3.868 4.320 -0.488 0.000 0.220 130 A C 2.032 179.699 177.584 0.137 0.000 1.159 130 A CA 1.417 53.565 52.037 0.185 0.000 0.656 130 A CB -0.259 18.774 19.000 0.057 0.000 0.800 130 A HN 0.527 nan 8.150 nan 0.000 0.453 131 E N -0.334 119.886 120.200 0.035 0.000 2.479 131 E HA 0.131 4.188 4.350 -0.488 0.000 0.193 131 E C -0.096 176.459 176.600 -0.075 0.000 1.049 131 E CA -0.002 56.378 56.400 -0.033 0.000 0.870 131 E CB -0.034 29.654 29.700 -0.019 0.000 0.944 131 E HN 0.301 nan 8.360 nan 0.000 0.492 132 V N 4.936 124.792 119.914 -0.097 0.000 2.470 132 V HA 0.095 3.922 4.120 -0.488 0.000 0.276 132 V C -2.096 173.854 176.094 -0.239 0.000 1.040 132 V CA -1.294 60.847 62.300 -0.265 0.000 1.008 132 V CB 0.803 32.296 31.823 -0.551 0.000 0.990 132 V HN 0.003 nan 8.190 nan 0.000 0.477 133 P HA 0.187 nan 4.420 nan 0.000 0.277 133 P C -0.338 176.940 177.300 -0.037 0.000 1.354 133 P CA -0.018 63.016 63.100 -0.109 0.000 0.891 133 P CB 0.617 32.288 31.700 -0.049 0.000 1.058 134 S N 3.186 118.912 115.700 0.043 0.000 2.651 134 S HA 0.540 4.717 4.470 -0.488 0.000 0.291 134 S C -0.020 174.736 174.600 0.260 0.000 1.141 134 S CA -0.715 57.636 58.200 0.252 0.000 1.027 134 S CB 0.524 63.870 63.200 0.243 0.000 1.043 134 S HN 0.082 nan 8.310 nan 0.000 0.530 135 F N 1.433 121.543 119.950 0.267 0.000 2.563 135 F HA 0.221 4.449 4.527 -0.499 0.000 0.363 135 F C 1.085 177.083 175.800 0.330 0.000 1.123 135 F CA 0.386 58.523 58.000 0.227 0.000 1.307 135 F CB 0.535 39.605 39.000 0.117 0.000 1.115 135 F HN 0.686 nan 8.300 nan 0.000 0.592 136 Q N 3.305 123.318 119.800 0.355 0.000 2.257 136 Q HA 0.274 4.321 4.340 -0.488 0.000 0.255 136 Q C -1.721 174.501 176.000 0.369 0.000 0.920 136 Q CA -0.737 55.295 55.803 0.382 0.000 0.927 136 Q CB 0.754 29.631 28.738 0.231 0.000 1.229 136 Q HN 0.560 nan 8.270 nan 0.000 0.433 137 W N 4.552 125.928 121.300 0.128 0.000 2.390 137 W HA 0.354 4.727 4.660 -0.479 0.000 0.312 137 W C -0.643 175.939 176.519 0.106 0.000 1.123 137 W CA -0.619 56.807 57.345 0.136 0.000 1.202 137 W CB 0.862 30.396 29.460 0.124 0.000 1.251 137 W HN 0.546 nan 8.180 nan 0.000 0.511 138 L N 4.988 126.407 121.223 0.326 0.000 2.466 138 L HA 0.103 4.150 4.340 -0.488 0.000 0.248 138 L C 1.072 178.163 176.870 0.369 0.000 1.240 138 L CA -0.144 54.870 54.840 0.290 0.000 1.180 138 L CB -0.281 41.931 42.059 0.254 0.000 1.413 138 L HN 0.493 nan 8.230 nan 0.000 0.406 139 D N 0.369 120.978 120.400 0.349 0.000 2.340 139 D HA -0.021 4.326 4.640 -0.488 0.000 0.220 139 D C 0.584 176.906 176.300 0.037 0.000 1.039 139 D CA 0.076 54.278 54.000 0.337 0.000 0.866 139 D CB 0.512 41.574 40.800 0.437 0.000 0.913 139 D HN 0.326 nan 8.370 nan 0.000 0.523 140 R N -0.410 120.097 120.500 0.012 0.000 2.626 140 R HA 0.201 4.248 4.340 -0.488 0.000 0.274 140 R C 0.205 176.473 176.300 -0.053 0.000 1.031 140 R CA -0.708 55.317 56.100 -0.125 0.000 0.898 140 R CB 1.076 31.341 30.300 -0.058 0.000 1.222 140 R HN -0.249 nan 8.270 nan 0.000 0.455 141 N N 0.881 119.477 118.700 -0.174 0.000 2.094 141 N HA -0.171 4.277 4.740 -0.488 0.000 0.191 141 N C 1.389 176.991 175.510 0.153 0.000 1.023 141 N CA 1.528 54.631 53.050 0.089 0.000 0.857 141 N CB 0.059 38.656 38.487 0.183 0.000 1.013 141 N HN 0.359 nan 8.380 nan 0.000 0.426 142 V N 0.501 120.466 119.914 0.085 0.000 2.828 142 V HA -0.183 3.644 4.120 -0.488 0.000 0.260 142 V C 1.970 178.118 176.094 0.090 0.000 1.101 142 V CA 2.283 64.637 62.300 0.090 0.000 1.123 142 V CB -1.116 30.747 31.823 0.066 0.000 0.704 142 V HN 0.745 nan 8.190 nan 0.000 0.493 143 T N -3.692 110.919 114.554 0.095 0.000 2.995 143 T HA -0.076 3.981 4.350 -0.488 0.000 0.269 143 T C 1.734 176.485 174.700 0.085 0.000 1.091 143 T CA 1.315 63.463 62.100 0.081 0.000 1.128 143 T CB -0.070 68.844 68.868 0.077 0.000 0.891 143 T HN 0.289 nan 8.240 nan 0.000 0.492 144 V N 2.199 122.180 119.914 0.112 0.000 2.295 144 V HA -0.109 3.718 4.120 -0.488 0.000 0.246 144 V C 2.342 178.470 176.094 0.057 0.000 1.049 144 V CA 2.045 64.389 62.300 0.074 0.000 1.024 144 V CB -0.518 31.354 31.823 0.083 0.000 0.648 144 V HN 0.438 nan 8.190 nan 0.000 0.447 145 D N -0.962 119.482 120.400 0.073 0.000 2.340 145 D HA 0.016 4.363 4.640 -0.488 0.000 0.220 145 D C 1.829 178.166 176.300 0.062 0.000 1.039 145 D CA 1.099 55.139 54.000 0.067 0.000 0.866 145 D CB 0.404 41.246 40.800 0.071 0.000 0.913 145 D HN 0.696 nan 8.370 nan 0.000 0.523 146 T N -2.809 111.781 114.554 0.060 0.000 3.478 146 T HA 0.135 4.193 4.350 -0.488 0.000 0.223 146 T C 2.123 176.853 174.700 0.050 0.000 0.958 146 T CA -0.242 61.894 62.100 0.059 0.000 1.324 146 T CB -0.391 68.517 68.868 0.067 0.000 1.262 146 T HN -0.056 nan 8.240 nan 0.000 0.379 147 L N 0.965 122.219 121.223 0.051 0.000 2.046 147 L HA 0.071 4.119 4.340 -0.488 0.000 0.208 147 L C 2.729 179.609 176.870 0.018 0.000 1.077 147 L CA 1.086 55.954 54.840 0.046 0.000 0.747 147 L CB -0.807 41.265 42.059 0.023 0.000 0.896 147 L HN 0.223 nan 8.230 nan 0.000 0.432 148 L N -0.028 121.198 121.223 0.005 0.000 1.989 148 L HA -0.167 3.881 4.340 -0.488 0.000 0.211 148 L C 2.435 179.241 176.870 -0.107 0.000 1.071 148 L CA 1.745 56.562 54.840 -0.037 0.000 0.749 148 L CB -0.512 41.532 42.059 -0.025 0.000 0.890 148 L HN -0.086 nan 8.230 nan 0.000 0.431 149 V N -0.136 119.742 119.914 -0.061 0.000 2.392 149 V HA -0.347 3.480 4.120 -0.488 0.000 0.249 149 V C 2.610 178.637 176.094 -0.111 0.000 1.059 149 V CA 2.073 64.331 62.300 -0.072 0.000 1.051 149 V CB -0.823 31.038 31.823 0.064 0.000 0.658 149 V HN 0.701 nan 8.190 nan 0.000 0.455 150 Q N -0.328 119.445 119.800 -0.046 0.000 2.046 150 Q HA -0.209 3.839 4.340 -0.488 0.000 0.200 150 Q C 2.284 178.238 176.000 -0.078 0.000 0.975 150 Q CA 2.299 58.089 55.803 -0.022 0.000 0.836 150 Q CB -0.201 28.559 28.738 0.038 0.000 0.896 150 Q HN 0.607 nan 8.270 nan 0.000 0.428 151 T N 1.304 115.807 114.554 -0.086 0.000 2.737 151 T HA -0.075 3.982 4.350 -0.488 0.000 0.265 151 T C 1.800 176.272 174.700 -0.381 0.000 1.038 151 T CA 1.162 63.189 62.100 -0.121 0.000 1.144 151 T CB -0.163 68.696 68.868 -0.015 0.000 0.866 151 T HN 0.235 nan 8.240 nan 0.000 0.434 152 L N 0.761 121.686 121.223 -0.496 0.000 2.083 152 L HA -0.098 3.949 4.340 -0.488 0.000 0.209 152 L C 2.834 179.258 176.870 -0.742 0.000 1.083 152 L CA 0.940 55.299 54.840 -0.803 0.000 0.752 152 L CB -0.539 40.703 42.059 -1.363 0.000 0.899 152 L HN 0.229 nan 8.230 nan 0.000 0.433 153 S N -0.400 114.990 115.700 -0.516 0.000 2.368 153 S HA -0.203 3.974 4.470 -0.488 0.000 0.225 153 S C 1.842 176.342 174.600 -0.166 0.000 1.030 153 S CA 1.320 59.448 58.200 -0.120 0.000 0.999 153 S CB -0.175 63.035 63.200 0.017 0.000 0.844 153 S HN 0.452 nan 8.310 nan 0.000 0.459 154 E N 0.548 120.586 120.200 -0.270 0.000 2.106 154 E HA -0.025 4.032 4.350 -0.488 0.000 0.192 154 E C 1.931 178.119 176.600 -0.687 0.000 0.984 154 E CA 0.751 56.958 56.400 -0.323 0.000 0.806 154 E CB -0.162 29.441 29.700 -0.162 0.000 0.750 154 E HN 0.467 nan 8.360 nan 0.000 0.458 155 I N 0.698 120.722 120.570 -0.910 0.000 2.163 155 I HA -0.265 3.613 4.170 -0.488 0.000 0.240 155 I C 2.709 178.596 176.117 -0.383 0.000 1.081 155 I CA 0.960 61.701 61.300 -0.930 0.000 1.353 155 I CB -0.247 37.288 38.000 -0.775 0.000 1.054 155 I HN 0.030 nan 8.210 nan 0.000 0.407 156 R N 1.247 121.610 120.500 -0.227 0.000 2.113 156 R HA -0.294 3.753 4.340 -0.488 0.000 0.244 156 R C 2.195 178.465 176.300 -0.051 0.000 1.142 156 R CA 2.365 58.433 56.100 -0.053 0.000 0.953 156 R CB -0.361 29.996 30.300 0.095 0.000 0.860 156 R HN 0.407 nan 8.270 nan 0.000 0.438 157 E N -0.439 119.713 120.200 -0.081 0.000 2.051 157 E HA -0.202 3.855 4.350 -0.488 0.000 0.192 157 E C 1.836 178.427 176.600 -0.015 0.000 0.991 157 E CA 1.309 57.685 56.400 -0.039 0.000 0.799 157 E CB -0.156 29.520 29.700 -0.041 0.000 0.748 157 E HN 0.529 nan 8.360 nan 0.000 0.449 158 A N 1.066 123.855 122.820 -0.053 0.000 1.898 158 A HA -0.188 3.839 4.320 -0.488 0.000 0.216 158 A C 1.914 179.578 177.584 0.134 0.000 1.181 158 A CA 1.574 53.660 52.037 0.082 0.000 0.620 158 A CB -0.547 18.530 19.000 0.127 0.000 0.819 158 A HN 0.257 nan 8.150 nan 0.000 0.442 159 N N -0.179 118.574 118.700 0.088 0.000 2.188 159 N HA -0.127 4.320 4.740 -0.488 0.000 0.184 159 N C 1.841 177.377 175.510 0.043 0.000 1.018 159 N CA 1.387 54.485 53.050 0.079 0.000 0.858 159 N CB -0.425 38.089 38.487 0.045 0.000 0.989 159 N HN 0.656 nan 8.380 nan 0.000 0.426 160 Q N -0.012 119.804 119.800 0.026 0.000 2.172 160 Q HA 0.121 4.168 4.340 -0.488 0.000 0.200 160 Q C 1.497 177.512 176.000 0.025 0.000 0.964 160 Q CA 1.036 56.849 55.803 0.017 0.000 0.855 160 Q CB 0.001 28.743 28.738 0.008 0.000 0.918 160 Q HN 0.350 nan 8.270 nan 0.000 0.444 161 A N -0.261 122.583 122.820 0.040 0.000 2.235 161 A HA 0.230 4.257 4.320 -0.488 0.000 0.208 161 A C 1.287 178.901 177.584 0.050 0.000 1.172 161 A CA 0.931 52.996 52.037 0.046 0.000 0.786 161 A CB -0.176 18.859 19.000 0.058 0.000 0.804 161 A HN 0.451 nan 8.150 nan 0.000 0.479 162 G N -2.262 106.567 108.800 0.049 0.000 2.143 162 G HA2 0.200 3.867 3.960 -0.488 0.000 0.175 162 G HA3 0.200 3.867 3.960 -0.488 0.000 0.175 162 G C 0.297 175.221 174.900 0.041 0.000 1.004 162 G CA -0.045 45.077 45.100 0.038 0.000 0.671 162 G HN 1.513 nan 8.290 nan 0.000 0.512 163 A N 0.033 122.895 122.820 0.069 0.000 2.566 163 A HA 0.497 4.525 4.320 -0.488 0.000 0.245 163 A C 0.405 177.958 177.584 -0.050 0.000 1.056 163 A CA 1.304 53.365 52.037 0.041 0.000 0.757 163 A CB 0.032 19.105 19.000 0.123 0.000 0.979 163 A HN 1.444 nan 8.150 nan 0.000 0.508 164 N N 2.855 121.508 118.700 -0.079 0.000 2.480 164 N HA 0.596 5.043 4.740 -0.488 0.000 0.289 164 N C -2.722 172.727 175.510 -0.103 0.000 1.073 164 N CA -1.210 51.793 53.050 -0.079 0.000 0.885 164 N CB 1.875 40.340 38.487 -0.036 0.000 1.421 164 N HN 0.409 nan 8.380 nan 0.000 0.503 165 P HA 0.161 nan 4.420 nan 0.000 0.275 165 P C -0.787 176.403 177.300 -0.183 0.000 1.266 165 P CA -0.447 62.587 63.100 -0.111 0.000 0.793 165 P CB 0.397 32.048 31.700 -0.083 0.000 1.074 166 Q N -0.549 119.181 119.800 -0.117 0.000 2.421 166 Q HA 0.113 4.160 4.340 -0.488 0.000 0.255 166 Q C -0.952 174.967 176.000 -0.137 0.000 1.013 166 Q CA -0.104 55.640 55.803 -0.099 0.000 0.895 166 Q CB -0.082 28.642 28.738 -0.024 0.000 1.271 166 Q HN 0.295 nan 8.270 nan 0.000 0.460 167 Y N 0.202 120.523 120.300 0.036 0.000 2.309 167 Y HA 0.454 4.710 4.550 -0.489 0.000 0.327 167 Y C 0.290 176.187 175.900 -0.004 0.000 1.172 167 Y CA 0.089 58.227 58.100 0.063 0.000 1.280 167 Y CB 1.419 39.955 38.460 0.127 0.000 1.234 167 Y HN 0.792 nan 8.280 nan 0.000 0.512 168 A N 1.871 124.803 122.820 0.187 0.000 2.356 168 A HA 0.887 4.914 4.320 -0.488 0.000 0.323 168 A C -0.880 176.723 177.584 0.031 0.000 1.119 168 A CA -0.568 51.494 52.037 0.042 0.000 0.790 168 A CB 0.751 19.723 19.000 -0.047 0.000 1.273 168 A HN 0.817 nan 8.150 nan 0.000 0.452 169 A N 0.662 123.447 122.820 -0.059 0.000 2.304 169 A HA 0.639 4.666 4.320 -0.488 0.000 0.301 169 A C -0.294 177.179 177.584 -0.184 0.000 1.132 169 A CA -0.390 51.593 52.037 -0.090 0.000 0.819 169 A CB 0.362 19.291 19.000 -0.117 0.000 1.094 169 A HN 0.781 nan 8.150 nan 0.000 0.492 170 Q N 1.502 121.126 119.800 -0.293 0.000 2.339 170 Q HA 0.531 4.578 4.340 -0.488 0.000 0.268 170 Q C -1.286 174.484 176.000 -0.384 0.000 1.027 170 Q CA -0.357 55.006 55.803 -0.734 0.000 0.759 170 Q CB 1.971 29.691 28.738 -1.697 0.000 1.244 170 Q HN 0.579 nan 8.270 nan 0.000 0.464 171 I N 2.385 122.961 120.570 0.011 0.000 2.545 171 I HA 0.434 4.311 4.170 -0.488 0.000 0.292 171 I C -0.316 175.937 176.117 0.227 0.000 1.040 171 I CA -0.999 60.387 61.300 0.143 0.000 1.068 171 I CB 2.052 40.080 38.000 0.047 0.000 1.251 171 I HN 0.307 nan 8.210 nan 0.000 0.424 172 V N 5.978 125.907 119.914 0.025 0.000 2.394 172 V HA 0.371 4.199 4.120 -0.488 0.000 0.282 172 V C 0.164 176.234 176.094 -0.039 0.000 1.031 172 V CA -0.802 61.352 62.300 -0.242 0.000 0.881 172 V CB 1.956 33.139 31.823 -1.067 0.000 0.982 172 V HN 0.418 nan 8.190 nan 0.000 0.451 173 V N 5.682 125.621 119.914 0.042 0.000 2.385 173 V HA 0.306 4.134 4.120 -0.488 0.000 0.269 173 V C -0.638 175.670 176.094 0.357 0.000 1.043 173 V CA -0.268 62.163 62.300 0.219 0.000 0.906 173 V CB 0.657 32.593 31.823 0.188 0.000 0.995 173 V HN 0.814 nan 8.190 nan 0.000 0.467 174 Y N 4.176 124.644 120.300 0.280 0.000 2.542 174 Y HA 0.465 4.715 4.550 -0.500 0.000 0.316 174 Y C -0.267 175.730 175.900 0.163 0.000 1.107 174 Y CA -1.027 57.206 58.100 0.222 0.000 1.233 174 Y CB 0.912 39.549 38.460 0.295 0.000 1.111 174 Y HN 0.677 nan 8.280 nan 0.000 0.613 175 D N 2.659 123.062 120.400 0.006 0.000 2.969 175 D HA 0.176 4.523 4.640 -0.488 0.000 0.317 175 D C -0.547 175.771 176.300 0.030 0.000 1.650 175 D CA 0.098 53.949 54.000 -0.248 0.000 0.789 175 D CB 0.189 40.572 40.800 -0.696 0.000 1.277 175 D HN 0.432 nan 8.370 nan 0.000 0.463 176 L N 1.795 122.965 121.223 -0.088 0.000 2.529 176 L HA 0.177 4.224 4.340 -0.488 0.000 0.287 176 L C -1.685 175.145 176.870 -0.067 0.000 1.241 176 L CA -0.777 53.864 54.840 -0.331 0.000 0.857 176 L CB 0.165 41.935 42.059 -0.481 0.000 1.113 176 L HN 0.015 nan 8.230 nan 0.000 0.504 177 P HA 0.047 nan 4.420 nan 0.000 0.272 177 P C -0.619 176.765 177.300 0.141 0.000 1.223 177 P CA -0.138 63.053 63.100 0.152 0.000 0.784 177 P CB 0.518 32.297 31.700 0.132 0.000 0.923 178 D N -1.312 119.162 120.400 0.123 0.000 2.708 178 D HA -0.190 4.157 4.640 -0.488 0.000 0.236 178 D C 0.310 176.716 176.300 0.176 0.000 1.146 178 D CA 0.906 54.976 54.000 0.117 0.000 0.662 178 D CB -1.228 39.623 40.800 0.085 0.000 1.059 178 D HN 0.422 nan 8.370 nan 0.000 0.428 179 R N 0.911 121.462 120.500 0.086 0.000 2.640 179 R HA 0.056 4.103 4.340 -0.488 0.000 0.270 179 R C 0.095 176.449 176.300 0.091 0.000 1.024 179 R CA 0.377 56.496 56.100 0.031 0.000 1.085 179 R CB 0.407 30.609 30.300 -0.163 0.000 0.963 179 R HN 0.157 nan 8.270 nan 0.000 0.426 180 D N 2.151 122.639 120.400 0.146 0.000 2.828 180 D HA -0.169 4.178 4.640 -0.488 0.000 0.241 180 D C 1.180 177.558 176.300 0.131 0.000 1.142 180 D CA 0.948 55.033 54.000 0.141 0.000 0.755 180 D CB -1.558 39.295 40.800 0.090 0.000 1.014 180 D HN 0.781 nan 8.370 nan 0.000 0.420 181 c N -1.088 117.623 118.600 0.184 0.000 2.422 181 c HA 0.207 4.485 4.570 -0.488 0.000 0.286 181 c C 2.492 176.621 174.090 0.064 0.000 1.412 181 c CA 0.720 57.107 56.329 0.097 0.000 1.786 181 c CB -0.759 41.762 42.510 0.017 0.000 1.835 181 c HN 0.623 nan 8.230 nan 0.000 0.533 182 A N 0.632 123.498 122.820 0.077 0.000 2.208 182 A HA 0.618 4.645 4.320 -0.488 0.000 0.209 182 A C 1.400 179.020 177.584 0.061 0.000 1.161 182 A CA 0.788 52.859 52.037 0.058 0.000 0.782 182 A CB -0.577 18.452 19.000 0.049 0.000 0.816 182 A HN 0.884 nan 8.150 nan 0.000 0.477 183 A N -1.173 121.685 122.820 0.064 0.000 2.286 183 A HA 0.653 4.681 4.320 -0.488 0.000 0.286 183 A C 1.482 179.108 177.584 0.071 0.000 1.097 183 A CA 0.160 52.248 52.037 0.085 0.000 0.821 183 A CB 0.353 19.404 19.000 0.086 0.000 1.076 183 A HN 0.916 nan 8.150 nan 0.000 0.490 184 A N 0.972 123.836 122.820 0.074 0.000 1.877 184 A HA 0.387 4.415 4.320 -0.488 0.000 0.216 184 A C 1.221 178.838 177.584 0.055 0.000 1.186 184 A CA 1.876 53.948 52.037 0.058 0.000 0.620 184 A CB -0.418 18.618 19.000 0.060 0.000 0.822 184 A HN 2.180 nan 8.150 nan 0.000 0.443 185 A N -0.948 121.909 122.820 0.062 0.000 2.402 185 A HA 0.604 4.632 4.320 -0.488 0.000 0.291 185 A C -0.194 177.424 177.584 0.057 0.000 1.051 185 A CA 0.146 52.216 52.037 0.055 0.000 0.716 185 A CB 1.066 20.100 19.000 0.057 0.000 1.223 185 A HN 0.482 nan 8.150 nan 0.000 0.425 186 S N 0.939 116.666 115.700 0.045 0.000 2.616 186 S HA 0.251 4.428 4.470 -0.488 0.000 0.277 186 S C 0.861 175.474 174.600 0.021 0.000 1.234 186 S CA -0.658 57.565 58.200 0.038 0.000 1.028 186 S CB 0.404 63.619 63.200 0.026 0.000 0.988 186 S HN 0.675 nan 8.310 nan 0.000 0.522 187 N N 2.016 120.727 118.700 0.019 0.000 2.515 187 N HA 0.016 4.463 4.740 -0.488 0.000 0.185 187 N C 0.918 176.391 175.510 -0.063 0.000 1.109 187 N CA 0.167 53.216 53.050 -0.002 0.000 0.903 187 N CB -0.228 38.274 38.487 0.024 0.000 0.969 187 N HN 0.660 nan 8.380 nan 0.000 0.450 188 G N 1.831 110.574 108.800 -0.095 0.000 2.414 188 G HA2 -0.069 3.598 3.960 -0.488 0.000 0.236 188 G HA3 -0.069 3.598 3.960 -0.488 0.000 0.236 188 G C 0.957 175.754 174.900 -0.172 0.000 1.293 188 G CA -0.273 44.717 45.100 -0.184 0.000 0.869 188 G HN 0.355 nan 8.290 nan 0.000 0.556 189 E N 0.528 120.535 120.200 -0.323 0.000 2.400 189 E HA 0.015 4.072 4.350 -0.488 0.000 0.195 189 E C -0.376 176.134 176.600 -0.151 0.000 1.012 189 E CA -0.015 56.195 56.400 -0.316 0.000 0.875 189 E CB 0.280 29.680 29.700 -0.499 0.000 0.859 189 E HN 0.459 nan 8.360 nan 0.000 0.498 190 W N 0.814 122.090 121.300 -0.040 0.000 2.647 190 W HA 0.687 5.002 4.660 -0.575 0.000 0.353 190 W C -0.335 176.174 176.519 -0.018 0.000 1.080 190 W CA -1.464 55.866 57.345 -0.025 0.000 1.208 190 W CB 1.460 30.905 29.460 -0.026 0.000 1.396 190 W HN -0.052 nan 8.180 nan 0.000 0.573 191 A N 2.163 125.131 122.820 0.246 0.000 2.371 191 A HA 0.538 4.566 4.320 -0.488 0.000 0.311 191 A C 0.627 178.258 177.584 0.078 0.000 1.068 191 A CA -0.602 51.511 52.037 0.126 0.000 0.744 191 A CB 1.073 20.126 19.000 0.088 0.000 1.239 191 A HN 0.623 nan 8.150 nan 0.000 0.435 192 I N 1.492 122.095 120.570 0.054 0.000 2.208 192 I HA -0.316 3.561 4.170 -0.488 0.000 0.245 192 I C 2.632 178.751 176.117 0.003 0.000 1.097 192 I CA 2.014 63.326 61.300 0.020 0.000 1.363 192 I CB -0.177 37.828 38.000 0.009 0.000 1.051 192 I HN 0.760 nan 8.210 nan 0.000 0.413 193 A N -0.104 122.721 122.820 0.009 0.000 2.168 193 A HA -0.118 3.910 4.320 -0.488 0.000 0.215 193 A C 1.333 178.918 177.584 0.000 0.000 1.152 193 A CA 1.130 53.167 52.037 0.002 0.000 0.716 193 A CB -0.432 18.571 19.000 0.005 0.000 0.794 193 A HN 0.419 nan 8.150 nan 0.000 0.465 194 N N -0.070 118.634 118.700 0.006 0.000 2.735 194 N HA 0.119 4.566 4.740 -0.488 0.000 0.312 194 N C -0.093 175.397 175.510 -0.033 0.000 1.843 194 N CA -0.162 52.888 53.050 0.001 0.000 0.945 194 N CB -0.591 37.913 38.487 0.029 0.000 1.299 194 N HN 0.224 nan 8.380 nan 0.000 0.489 195 N N -1.104 117.563 118.700 -0.056 0.000 2.782 195 N HA -0.158 4.289 4.740 -0.488 0.000 0.251 195 N C 1.131 176.537 175.510 -0.174 0.000 1.101 195 N CA 1.037 54.024 53.050 -0.106 0.000 0.764 195 N CB -1.178 37.240 38.487 -0.115 0.000 1.122 195 N HN 0.535 nan 8.380 nan 0.000 0.561 196 G N -0.516 108.216 108.800 -0.113 0.000 2.440 196 G HA2 -0.243 3.424 3.960 -0.488 0.000 0.218 196 G HA3 -0.243 3.424 3.960 -0.488 0.000 0.218 196 G C 1.551 176.388 174.900 -0.106 0.000 1.154 196 G CA 1.224 46.266 45.100 -0.097 0.000 0.767 196 G HN 0.308 nan 8.290 nan 0.000 0.552 197 V N 1.499 121.367 119.914 -0.077 0.000 2.255 197 V HA -0.220 3.607 4.120 -0.488 0.000 0.247 197 V C 2.713 178.741 176.094 -0.111 0.000 1.051 197 V CA 2.075 64.335 62.300 -0.067 0.000 1.018 197 V CB -0.486 31.295 31.823 -0.071 0.000 0.641 197 V HN 0.332 nan 8.190 nan 0.000 0.445 198 N N 0.613 119.221 118.700 -0.153 0.000 2.166 198 N HA -0.133 4.314 4.740 -0.488 0.000 0.186 198 N C 1.620 176.980 175.510 -0.251 0.000 1.019 198 N CA 1.326 54.271 53.050 -0.175 0.000 0.856 198 N CB -0.590 37.807 38.487 -0.150 0.000 0.993 198 N HN 0.483 nan 8.380 nan 0.000 0.426 199 N N 0.111 118.552 118.700 -0.432 0.000 2.142 199 N HA -0.147 4.300 4.740 -0.488 0.000 0.186 199 N C 1.650 176.766 175.510 -0.657 0.000 1.023 199 N CA 0.624 53.181 53.050 -0.820 0.000 0.852 199 N CB -0.569 36.854 38.487 -1.774 0.000 0.998 199 N HN 0.369 nan 8.380 nan 0.000 0.424 200 Y N 1.866 121.900 120.300 -0.442 0.000 2.220 200 Y HA -0.045 4.563 4.550 0.097 0.000 0.291 200 Y C 1.987 177.952 175.900 0.108 0.000 1.129 200 Y CA 1.449 59.546 58.100 -0.005 0.000 1.161 200 Y CB 0.052 38.556 38.460 0.073 0.000 0.997 200 Y HN -0.061 nan 8.280 nan 0.000 0.522 201 K N -0.118 120.288 120.400 0.010 0.000 2.063 201 K HA -0.204 3.823 4.320 -0.488 0.000 0.208 201 K C 2.329 178.949 176.600 0.034 0.000 1.048 201 K CA 1.270 57.499 56.287 -0.096 0.000 0.928 201 K CB -0.425 31.865 32.500 -0.350 0.000 0.713 201 K HN 0.382 nan 8.250 nan 0.000 0.442 202 A N 1.110 123.921 122.820 -0.015 0.000 1.877 202 A HA -0.230 3.798 4.320 -0.488 0.000 0.216 202 A C 2.055 179.690 177.584 0.085 0.000 1.186 202 A CA 1.499 53.550 52.037 0.024 0.000 0.620 202 A CB -0.935 18.054 19.000 -0.019 0.000 0.822 202 A HN 0.414 nan 8.150 nan 0.000 0.443 203 Y N 0.834 121.112 120.300 -0.037 0.000 2.030 203 Y HA -0.314 3.979 4.550 -0.428 0.000 0.272 203 Y C 2.084 177.944 175.900 -0.066 0.000 1.185 203 Y CA 2.119 60.223 58.100 0.007 0.000 1.120 203 Y CB -0.361 38.123 38.460 0.040 0.000 0.955 203 Y HN 0.263 nan 8.280 nan 0.000 0.495 204 I N 0.735 121.227 120.570 -0.131 0.000 2.179 204 I HA -0.320 3.557 4.170 -0.488 0.000 0.242 204 I C 1.980 178.057 176.117 -0.067 0.000 1.088 204 I CA 1.564 62.767 61.300 -0.162 0.000 1.357 204 I CB -1.556 36.480 38.000 0.061 0.000 1.051 204 I HN 0.374 nan 8.210 nan 0.000 0.409 205 N N 0.772 119.497 118.700 0.041 0.000 2.104 205 N HA -0.221 4.226 4.740 -0.488 0.000 0.190 205 N C 1.963 177.468 175.510 -0.008 0.000 1.024 205 N CA 1.115 54.184 53.050 0.031 0.000 0.853 205 N CB -0.420 38.111 38.487 0.074 0.000 1.008 205 N HN 0.229 nan 8.380 nan 0.000 0.424 206 R N 1.135 121.626 120.500 -0.015 0.000 2.090 206 R HA 0.173 4.220 4.340 -0.488 0.000 0.228 206 R C 2.075 178.347 176.300 -0.047 0.000 1.110 206 R CA 0.759 56.852 56.100 -0.012 0.000 0.973 206 R CB -0.695 29.616 30.300 0.020 0.000 0.869 206 R HN 0.235 nan 8.270 nan 0.000 0.440 207 I N 0.352 120.845 120.570 -0.128 0.000 2.208 207 I HA -0.304 3.573 4.170 -0.488 0.000 0.245 207 I C 2.656 178.732 176.117 -0.068 0.000 1.097 207 I CA 1.581 62.796 61.300 -0.142 0.000 1.363 207 I CB -0.374 37.461 38.000 -0.274 0.000 1.051 207 I HN 0.244 nan 8.210 nan 0.000 0.413 208 R N 1.205 121.662 120.500 -0.071 0.000 2.083 208 R HA -0.220 3.827 4.340 -0.488 0.000 0.237 208 R C 2.103 178.400 176.300 -0.005 0.000 1.137 208 R CA 1.871 57.945 56.100 -0.043 0.000 0.951 208 R CB -0.188 30.076 30.300 -0.059 0.000 0.851 208 R HN 0.420 nan 8.270 nan 0.000 0.434 209 E N 0.279 120.476 120.200 -0.005 0.000 2.038 209 E HA -0.229 3.828 4.350 -0.488 0.000 0.195 209 E C 2.123 178.741 176.600 0.030 0.000 1.000 209 E CA 1.853 58.258 56.400 0.007 0.000 0.803 209 E CB -0.206 29.499 29.700 0.007 0.000 0.750 209 E HN 0.406 nan 8.360 nan 0.000 0.448 210 I N 1.051 121.652 120.570 0.051 0.000 2.179 210 I HA -0.301 3.576 4.170 -0.488 0.000 0.242 210 I C 2.404 178.636 176.117 0.191 0.000 1.088 210 I CA 1.014 62.389 61.300 0.125 0.000 1.357 210 I CB -0.237 37.829 38.000 0.111 0.000 1.051 210 I HN 0.136 nan 8.210 nan 0.000 0.409 211 L N 0.269 121.575 121.223 0.138 0.000 2.046 211 L HA -0.232 3.815 4.340 -0.488 0.000 0.208 211 L C 2.531 179.545 176.870 0.240 0.000 1.077 211 L CA 1.533 56.508 54.840 0.225 0.000 0.747 211 L CB -0.514 41.625 42.059 0.134 0.000 0.896 211 L HN 0.249 nan 8.230 nan 0.000 0.432 212 I N -0.080 120.568 120.570 0.129 0.000 2.361 212 I HA -0.268 3.609 4.170 -0.488 0.000 0.251 212 I C 2.653 178.740 176.117 -0.050 0.000 1.133 212 I CA 1.546 62.878 61.300 0.053 0.000 1.413 212 I CB -0.195 37.816 38.000 0.019 0.000 1.073 212 I HN 0.353 nan 8.210 nan 0.000 0.424 213 S N -0.120 115.547 115.700 -0.056 0.000 2.489 213 S HA -0.015 4.162 4.470 -0.488 0.000 0.228 213 S C 1.032 175.389 174.600 -0.406 0.000 0.995 213 S CA 0.429 58.498 58.200 -0.218 0.000 0.934 213 S CB -0.321 62.736 63.200 -0.239 0.000 0.771 213 S HN 0.336 nan 8.310 nan 0.000 0.522 214 F N 2.664 122.548 119.950 -0.110 0.000 2.928 214 F HA 0.383 4.615 4.527 -0.492 0.000 0.337 214 F C 1.657 177.266 175.800 -0.319 0.000 1.259 214 F CA -0.667 57.247 58.000 -0.142 0.000 1.267 214 F CB 0.350 39.304 39.000 -0.077 0.000 0.986 214 F HN 0.269 nan 8.300 nan 0.000 0.507 215 S N -1.410 114.056 115.700 -0.390 0.000 2.537 215 S HA -0.168 4.009 4.470 -0.488 0.000 0.240 215 S C 1.312 175.627 174.600 -0.476 0.000 0.981 215 S CA 1.147 58.832 58.200 -0.858 0.000 0.948 215 S CB -0.411 62.486 63.200 -0.504 0.000 0.759 215 S HN 0.520 nan 8.310 nan 0.000 0.531 216 D N 0.727 120.997 120.400 -0.216 0.000 2.340 216 D HA 0.107 4.454 4.640 -0.488 0.000 0.217 216 D C -0.084 176.198 176.300 -0.030 0.000 1.081 216 D CA -0.184 53.758 54.000 -0.097 0.000 0.842 216 D CB 0.038 40.800 40.800 -0.063 0.000 0.934 216 D HN 0.335 nan 8.370 nan 0.000 0.511 217 V N 1.277 121.188 119.914 -0.006 0.000 2.376 217 V HA 0.228 4.055 4.120 -0.488 0.000 0.287 217 V C 0.297 176.451 176.094 0.101 0.000 1.015 217 V CA -1.077 61.242 62.300 0.032 0.000 0.834 217 V CB 1.617 33.445 31.823 0.008 0.000 1.001 217 V HN 0.045 nan 8.190 nan 0.000 0.428 218 R N 2.880 123.416 120.500 0.061 0.000 2.522 218 R HA 0.306 4.353 4.340 -0.488 0.000 0.284 218 R C -0.545 175.759 176.300 0.008 0.000 1.032 218 R CA 0.447 56.581 56.100 0.057 0.000 1.049 218 R CB 0.483 30.784 30.300 0.002 0.000 0.956 218 R HN 0.727 nan 8.270 nan 0.000 0.422 219 T N 6.087 120.630 114.554 -0.018 0.000 2.881 219 T HA 0.406 4.464 4.350 -0.488 0.000 0.291 219 T C -0.362 174.280 174.700 -0.097 0.000 0.990 219 T CA -0.499 61.563 62.100 -0.063 0.000 0.976 219 T CB 0.926 69.772 68.868 -0.037 0.000 0.970 219 T HN 0.461 nan 8.240 nan 0.000 0.438 220 I N 3.942 124.460 120.570 -0.088 0.000 2.378 220 I HA 0.482 4.360 4.170 -0.488 0.000 0.291 220 I C -0.603 175.612 176.117 0.163 0.000 0.992 220 I CA -0.781 60.525 61.300 0.008 0.000 1.154 220 I CB 1.345 39.294 38.000 -0.085 0.000 1.315 220 I HN 0.333 nan 8.210 nan 0.000 0.448 221 L N 6.564 127.916 121.223 0.216 0.000 2.346 221 L HA 0.607 4.654 4.340 -0.488 0.000 0.276 221 L C -0.677 176.346 176.870 0.256 0.000 1.006 221 L CA -1.045 53.930 54.840 0.224 0.000 0.817 221 L CB 2.119 44.226 42.059 0.081 0.000 1.272 221 L HN 0.226 nan 8.230 nan 0.000 0.421 222 V N 4.289 124.281 119.914 0.131 0.000 2.370 222 V HA 0.348 4.175 4.120 -0.488 0.000 0.283 222 V C 0.148 176.219 176.094 -0.037 0.000 1.023 222 V CA -0.473 61.801 62.300 -0.043 0.000 0.857 222 V CB 1.775 33.361 31.823 -0.394 0.000 0.985 222 V HN 0.408 nan 8.190 nan 0.000 0.443 223 I N 4.981 125.569 120.570 0.030 0.000 2.312 223 I HA 0.334 4.212 4.170 -0.488 0.000 0.291 223 I C 0.580 176.741 176.117 0.074 0.000 1.031 223 I CA -0.303 61.040 61.300 0.072 0.000 1.293 223 I CB 0.591 38.652 38.000 0.101 0.000 1.403 223 I HN 0.692 nan 8.210 nan 0.000 0.484 224 E N 4.276 124.545 120.200 0.115 0.000 2.369 224 E HA -0.181 3.876 4.350 -0.488 0.000 0.165 224 E C -2.307 174.371 176.600 0.129 0.000 1.622 224 E CA 0.038 56.539 56.400 0.168 0.000 0.660 224 E CB -1.180 28.575 29.700 0.093 0.000 1.085 224 E HN 0.420 nan 8.360 nan 0.000 0.346 225 P HA -0.010 nan 4.420 nan 0.000 0.267 225 P C 0.402 177.828 177.300 0.210 0.000 1.200 225 P CA 0.425 63.567 63.100 0.070 0.000 0.772 225 P CB 0.418 32.084 31.700 -0.056 0.000 0.855 226 D N -0.039 120.479 120.400 0.197 0.000 2.800 226 D HA -0.160 4.187 4.640 -0.488 0.000 0.232 226 D C 0.483 176.920 176.300 0.229 0.000 1.137 226 D CA 1.433 55.596 54.000 0.271 0.000 0.718 226 D CB -1.224 39.727 40.800 0.252 0.000 1.084 226 D HN 0.341 nan 8.370 nan 0.000 0.432 227 S N -1.530 114.246 115.700 0.127 0.000 3.316 227 S HA 0.244 4.421 4.470 -0.488 0.000 0.174 227 S C 2.015 176.728 174.600 0.189 0.000 0.734 227 S CA 0.076 58.294 58.200 0.030 0.000 0.861 227 S CB -0.557 62.440 63.200 -0.339 0.000 1.009 227 S HN 0.156 nan 8.310 nan 0.000 0.728 228 L N 2.166 123.458 121.223 0.115 0.000 2.187 228 L HA 0.005 4.052 4.340 -0.488 0.000 0.213 228 L C 3.084 179.936 176.870 -0.030 0.000 1.100 228 L CA 1.167 56.045 54.840 0.064 0.000 0.765 228 L CB -0.879 41.144 42.059 -0.059 0.000 0.904 228 L HN 0.634 nan 8.230 nan 0.000 0.437 229 A N 0.313 123.085 122.820 -0.080 0.000 1.972 229 A HA -0.210 3.817 4.320 -0.488 0.000 0.219 229 A C 2.035 179.458 177.584 -0.268 0.000 1.169 229 A CA 1.663 53.436 52.037 -0.441 0.000 0.635 229 A CB -0.518 17.699 19.000 -1.304 0.000 0.810 229 A HN 0.472 nan 8.150 nan 0.000 0.446 230 N N -0.794 117.949 118.700 0.071 0.000 2.289 230 N HA -0.137 4.311 4.740 -0.488 0.000 0.184 230 N C 1.376 176.960 175.510 0.123 0.000 1.016 230 N CA 1.517 54.726 53.050 0.265 0.000 0.872 230 N CB -0.269 38.394 38.487 0.294 0.000 0.973 230 N HN 0.431 nan 8.380 nan 0.000 0.433 231 M N -0.044 119.583 119.600 0.045 0.000 2.476 231 M HA -0.027 4.160 4.480 -0.488 0.000 0.262 231 M C 1.865 178.157 176.300 -0.013 0.000 1.079 231 M CA 0.543 55.840 55.300 -0.005 0.000 1.104 231 M CB 0.150 32.725 32.600 -0.041 0.000 1.409 231 M HN -0.119 nan 8.290 nan 0.000 0.467 232 V N -1.251 118.655 119.914 -0.015 0.000 2.599 232 V HA -0.090 3.738 4.120 -0.488 0.000 0.245 232 V C 2.119 178.247 176.094 0.056 0.000 1.046 232 V CA 1.977 64.276 62.300 -0.002 0.000 1.065 232 V CB -0.660 31.141 31.823 -0.035 0.000 0.703 232 V HN 0.618 nan 8.190 nan 0.000 0.464 233 T N -4.474 110.157 114.554 0.129 0.000 2.959 233 T HA 0.151 4.208 4.350 -0.488 0.000 0.254 233 T C 0.960 175.736 174.700 0.127 0.000 1.003 233 T CA 0.016 62.211 62.100 0.159 0.000 0.950 233 T CB -0.004 69.043 68.868 0.297 0.000 1.090 233 T HN 0.285 nan 8.240 nan 0.000 0.503 234 N N 0.841 119.618 118.700 0.129 0.000 2.328 234 N HA 0.316 4.763 4.740 -0.488 0.000 0.247 234 N C 0.833 176.368 175.510 0.040 0.000 1.165 234 N CA -0.142 52.960 53.050 0.088 0.000 0.873 234 N CB 0.553 39.112 38.487 0.120 0.000 1.125 234 N HN 0.266 nan 8.380 nan 0.000 0.513 235 M N 0.533 120.148 119.600 0.025 0.000 2.549 235 M HA -0.018 4.169 4.480 -0.488 0.000 0.260 235 M C 1.304 177.601 176.300 -0.005 0.000 1.076 235 M CA 0.754 56.053 55.300 -0.001 0.000 1.090 235 M CB -0.610 31.986 32.600 -0.007 0.000 1.418 235 M HN 0.251 nan 8.290 nan 0.000 0.486 236 N N 0.584 119.287 118.700 0.004 0.000 2.467 236 N HA -0.020 4.427 4.740 -0.488 0.000 0.184 236 N C 0.044 175.552 175.510 -0.002 0.000 1.106 236 N CA 0.225 53.275 53.050 -0.001 0.000 0.892 236 N CB 0.038 38.526 38.487 0.001 0.000 0.969 236 N HN 0.151 nan 8.380 nan 0.000 0.454 237 V N 2.755 122.670 119.914 0.001 0.000 2.364 237 V HA 0.180 4.008 4.120 -0.488 0.000 0.272 237 V C -1.312 174.774 176.094 -0.013 0.000 1.036 237 V CA -1.340 60.960 62.300 -0.000 0.000 0.880 237 V CB 1.612 33.443 31.823 0.013 0.000 0.991 237 V HN -0.046 nan 8.190 nan 0.000 0.460 238 P HA -0.181 nan 4.420 nan 0.000 0.216 238 P C 1.615 178.894 177.300 -0.035 0.000 1.153 238 P CA 1.200 64.287 63.100 -0.023 0.000 0.858 238 P CB 0.309 32.000 31.700 -0.016 0.000 0.789 239 K N -0.940 119.442 120.400 -0.029 0.000 2.148 239 K HA -0.111 3.916 4.320 -0.488 0.000 0.204 239 K C 1.763 178.309 176.600 -0.091 0.000 1.050 239 K CA 1.252 57.513 56.287 -0.044 0.000 0.942 239 K CB -0.434 32.056 32.500 -0.018 0.000 0.724 239 K HN 0.120 nan 8.250 nan 0.000 0.446 240 c N -0.389 118.164 118.600 -0.079 0.000 2.466 240 c HA -0.026 4.251 4.570 -0.488 0.000 0.278 240 c C 2.951 176.949 174.090 -0.154 0.000 1.288 240 c CA 1.021 57.272 56.329 -0.130 0.000 1.722 240 c CB -0.613 41.867 42.510 -0.049 0.000 2.017 240 c HN 0.621 nan 8.230 nan 0.000 0.488 241 S N 1.003 116.647 115.700 -0.093 0.000 2.359 241 S HA -0.101 4.076 4.470 -0.488 0.000 0.224 241 S C 1.964 176.503 174.600 -0.103 0.000 1.035 241 S CA 2.111 60.262 58.200 -0.082 0.000 1.018 241 S CB -0.613 62.557 63.200 -0.051 0.000 0.876 241 S HN 0.637 nan 8.310 nan 0.000 0.448 242 G N -0.131 108.609 108.800 -0.100 0.000 2.471 242 G HA2 0.168 3.836 3.960 -0.488 0.000 0.219 242 G HA3 0.168 3.836 3.960 -0.488 0.000 0.219 242 G C 1.373 176.187 174.900 -0.143 0.000 1.125 242 G CA 0.744 45.786 45.100 -0.097 0.000 0.775 242 G HN 0.710 nan 8.290 nan 0.000 0.548 243 A N 0.342 123.016 122.820 -0.244 0.000 2.220 243 A HA 0.656 4.683 4.320 -0.488 0.000 0.211 243 A C 2.565 179.871 177.584 -0.462 0.000 1.176 243 A CA 1.260 53.062 52.037 -0.393 0.000 0.834 243 A CB -0.222 18.376 19.000 -0.670 0.000 0.868 243 A HN 0.501 nan 8.150 nan 0.000 0.488 244 A N 1.056 123.672 122.820 -0.338 0.000 1.892 244 A HA -0.207 3.820 4.320 -0.488 0.000 0.218 244 A C 2.534 180.066 177.584 -0.086 0.000 1.188 244 A CA 2.608 54.514 52.037 -0.217 0.000 0.631 244 A CB -1.076 17.844 19.000 -0.133 0.000 0.822 244 A HN 1.027 nan 8.150 nan 0.000 0.447 245 S N -1.315 114.342 115.700 -0.070 0.000 2.383 245 S HA -0.132 4.046 4.470 -0.488 0.000 0.227 245 S C 1.828 176.430 174.600 0.003 0.000 1.026 245 S CA 1.887 60.071 58.200 -0.027 0.000 0.981 245 S CB -1.084 62.098 63.200 -0.030 0.000 0.818 245 S HN 0.512 nan 8.310 nan 0.000 0.472 246 T N 1.128 115.681 114.554 -0.002 0.000 2.770 246 T HA 0.026 4.083 4.350 -0.488 0.000 0.263 246 T C 1.461 176.242 174.700 0.136 0.000 1.039 246 T CA 1.238 63.362 62.100 0.040 0.000 1.142 246 T CB -0.545 68.338 68.868 0.026 0.000 0.868 246 T HN 0.359 nan 8.240 nan 0.000 0.435 247 Y N 1.868 122.128 120.300 -0.067 0.000 2.069 247 Y HA -0.161 4.108 4.550 -0.469 0.000 0.278 247 Y C 2.679 178.554 175.900 -0.042 0.000 1.175 247 Y CA 0.874 58.934 58.100 -0.066 0.000 1.134 247 Y CB -0.740 37.691 38.460 -0.047 0.000 0.965 247 Y HN 0.107 nan 8.280 nan 0.000 0.498 248 R N 0.598 121.181 120.500 0.139 0.000 2.073 248 R HA -0.218 3.830 4.340 -0.488 0.000 0.234 248 R C 2.307 178.645 176.300 0.062 0.000 1.134 248 R CA 1.917 58.057 56.100 0.066 0.000 0.952 248 R CB -0.391 29.926 30.300 0.028 0.000 0.850 248 R HN 0.544 nan 8.270 nan 0.000 0.433 249 E N 0.465 120.700 120.200 0.059 0.000 2.051 249 E HA -0.205 3.852 4.350 -0.488 0.000 0.192 249 E C 2.086 178.751 176.600 0.108 0.000 0.991 249 E CA 1.362 57.801 56.400 0.065 0.000 0.799 249 E CB -0.132 29.590 29.700 0.036 0.000 0.748 249 E HN 0.428 nan 8.360 nan 0.000 0.449 250 L N 0.492 121.765 121.223 0.083 0.000 2.156 250 L HA -0.090 3.957 4.340 -0.488 0.000 0.208 250 L C 2.622 179.626 176.870 0.223 0.000 1.095 250 L CA 1.264 56.185 54.840 0.135 0.000 0.770 250 L CB -0.427 41.575 42.059 -0.094 0.000 0.914 250 L HN 0.227 nan 8.230 nan 0.000 0.439 251 T N 0.399 115.027 114.554 0.123 0.000 2.737 251 T HA -0.130 3.928 4.350 -0.488 0.000 0.265 251 T C 1.950 176.732 174.700 0.138 0.000 1.038 251 T CA 1.292 63.470 62.100 0.130 0.000 1.144 251 T CB -0.156 68.761 68.868 0.080 0.000 0.866 251 T HN 0.161 nan 8.240 nan 0.000 0.434 252 I N -0.039 120.600 120.570 0.114 0.000 2.208 252 I HA -0.217 3.660 4.170 -0.488 0.000 0.245 252 I C 2.226 178.412 176.117 0.116 0.000 1.097 252 I CA 1.519 62.869 61.300 0.083 0.000 1.363 252 I CB -0.392 37.643 38.000 0.059 0.000 1.051 252 I HN 0.223 nan 8.210 nan 0.000 0.413 253 Y N 1.475 121.812 120.300 0.060 0.000 2.165 253 Y HA -0.337 3.882 4.550 -0.550 0.000 0.286 253 Y C 2.485 178.428 175.900 0.072 0.000 1.155 253 Y CA 1.631 59.772 58.100 0.070 0.000 1.164 253 Y CB -0.320 38.208 38.460 0.114 0.000 0.978 253 Y HN 0.146 nan 8.280 nan 0.000 0.513 254 A N -0.066 122.897 122.820 0.238 0.000 1.898 254 A HA -0.124 3.903 4.320 -0.488 0.000 0.216 254 A C 2.249 179.834 177.584 0.001 0.000 1.181 254 A CA 1.649 53.766 52.037 0.133 0.000 0.620 254 A CB -1.078 18.071 19.000 0.247 0.000 0.819 254 A HN 0.527 nan 8.150 nan 0.000 0.442 255 L N -0.881 120.352 121.223 0.016 0.000 2.131 255 L HA -0.199 3.848 4.340 -0.488 0.000 0.210 255 L C 2.525 179.342 176.870 -0.088 0.000 1.092 255 L CA 1.653 56.475 54.840 -0.030 0.000 0.759 255 L CB -0.404 41.645 42.059 -0.017 0.000 0.903 255 L HN 0.367 nan 8.230 nan 0.000 0.435 256 K N -0.816 119.513 120.400 -0.119 0.000 2.098 256 K HA -0.076 3.952 4.320 -0.488 0.000 0.203 256 K C 2.204 178.685 176.600 -0.199 0.000 1.051 256 K CA 0.621 56.814 56.287 -0.156 0.000 0.957 256 K CB 0.040 32.445 32.500 -0.158 0.000 0.738 256 K HN 0.175 nan 8.250 nan 0.000 0.447 257 Q N 0.507 120.137 119.800 -0.285 0.000 2.230 257 Q HA -0.002 4.045 4.340 -0.488 0.000 0.202 257 Q C 1.584 177.476 176.000 -0.179 0.000 0.963 257 Q CA 1.003 56.633 55.803 -0.287 0.000 0.866 257 Q CB 0.226 28.700 28.738 -0.440 0.000 0.931 257 Q HN 0.334 nan 8.270 nan 0.000 0.452 258 L N 0.881 122.014 121.223 -0.150 0.000 2.741 258 L HA 0.153 4.200 4.340 -0.488 0.000 0.237 258 L C 0.273 177.057 176.870 -0.143 0.000 1.178 258 L CA -0.303 54.459 54.840 -0.130 0.000 0.973 258 L CB 0.162 42.157 42.059 -0.106 0.000 1.255 258 L HN -0.092 nan 8.230 nan 0.000 0.498 259 D N 1.918 122.235 120.400 -0.139 0.000 2.551 259 D HA 0.261 4.608 4.640 -0.488 0.000 0.223 259 D C -0.271 175.946 176.300 -0.139 0.000 1.144 259 D CA 0.248 54.163 54.000 -0.143 0.000 1.025 259 D CB -0.049 40.675 40.800 -0.127 0.000 1.085 259 D HN 0.131 nan 8.370 nan 0.000 0.506 260 L N 3.142 124.261 121.223 -0.174 0.000 2.322 260 L HA 0.445 4.493 4.340 -0.488 0.000 0.269 260 L C -1.318 175.453 176.870 -0.165 0.000 1.012 260 L CA -2.296 52.461 54.840 -0.137 0.000 0.815 260 L CB 1.763 43.740 42.059 -0.137 0.000 1.295 260 L HN 0.035 nan 8.230 nan 0.000 0.438 261 P HA -0.150 nan 4.420 nan 0.000 0.220 261 P C 0.775 178.040 177.300 -0.057 0.000 1.148 261 P CA 1.194 64.258 63.100 -0.060 0.000 0.803 261 P CB -0.033 31.679 31.700 0.020 0.000 0.782 262 H N -2.321 116.693 119.070 -0.094 0.000 2.524 262 H HA 0.257 4.522 4.556 -0.486 0.000 0.280 262 H C -0.113 175.157 175.328 -0.095 0.000 1.018 262 H CA -0.073 55.927 56.048 -0.080 0.000 1.165 262 H CB -0.610 29.123 29.762 -0.047 0.000 1.411 262 H HN -0.072 nan 8.280 nan 0.000 0.569 263 V N 1.177 120.814 119.914 -0.462 0.000 2.667 263 V HA 0.680 4.507 4.120 -0.488 0.000 0.308 263 V C 0.033 175.964 176.094 -0.271 0.000 1.048 263 V CA -0.599 61.471 62.300 -0.384 0.000 0.928 263 V CB 1.578 33.152 31.823 -0.416 0.000 1.004 263 V HN 0.622 nan 8.190 nan 0.000 0.444 264 A N 5.336 128.040 122.820 -0.193 0.000 2.356 264 A HA 0.910 4.937 4.320 -0.488 0.000 0.310 264 A C -0.786 176.710 177.584 -0.147 0.000 1.075 264 A CA -0.595 51.327 52.037 -0.192 0.000 0.746 264 A CB 1.344 20.267 19.000 -0.129 0.000 1.221 264 A HN 0.787 nan 8.150 nan 0.000 0.443 265 M N 1.808 121.262 119.600 -0.242 0.000 2.383 265 M HA 0.489 4.676 4.480 -0.488 0.000 0.325 265 M C -1.795 174.318 176.300 -0.312 0.000 1.092 265 M CA -0.201 55.013 55.300 -0.145 0.000 0.961 265 M CB 1.895 34.444 32.600 -0.084 0.000 1.672 265 M HN 0.705 nan 8.290 nan 0.000 0.438 266 Y N 2.492 122.805 120.300 0.022 0.000 2.338 266 Y HA 0.488 4.741 4.550 -0.494 0.000 0.333 266 Y C -0.194 175.694 175.900 -0.019 0.000 0.968 266 Y CA -0.662 57.432 58.100 -0.010 0.000 1.123 266 Y CB 1.527 39.979 38.460 -0.013 0.000 1.165 266 Y HN 0.579 nan 8.280 nan 0.000 0.452 267 M N 2.490 122.159 119.600 0.115 0.000 2.233 267 M HA 0.106 4.293 4.480 -0.488 0.000 0.350 267 M C -0.173 176.152 176.300 0.040 0.000 1.176 267 M CA -0.071 55.290 55.300 0.103 0.000 1.150 267 M CB 0.523 33.229 32.600 0.177 0.000 1.530 267 M HN 0.692 nan 8.290 nan 0.000 0.459 268 D N 1.926 122.357 120.400 0.052 0.000 2.443 268 D HA 0.276 4.623 4.640 -0.488 0.000 0.239 268 D C -0.428 175.854 176.300 -0.031 0.000 1.136 268 D CA 0.289 54.299 54.000 0.017 0.000 0.879 268 D CB 0.758 41.580 40.800 0.037 0.000 1.195 268 D HN 0.645 nan 8.370 nan 0.000 0.443 269 A N 3.336 126.109 122.820 -0.078 0.000 3.045 269 A HA 0.629 4.657 4.320 -0.488 0.000 0.244 269 A C 0.867 178.441 177.584 -0.016 0.000 0.917 269 A CA 0.172 52.095 52.037 -0.191 0.000 1.075 269 A CB -0.240 18.565 19.000 -0.325 0.000 1.202 269 A HN 0.989 nan 8.150 nan 0.000 0.486 270 G N 0.846 109.601 108.800 -0.075 0.000 2.582 270 G HA2 -0.021 3.646 3.960 -0.488 0.000 0.288 270 G HA3 -0.021 3.646 3.960 -0.488 0.000 0.288 270 G C -0.041 174.952 174.900 0.155 0.000 1.247 270 G CA 1.215 46.260 45.100 -0.092 0.000 0.972 270 G HN 2.436 nan 8.290 nan 0.000 0.557 271 H N -4.067 115.009 119.070 0.011 0.000 2.918 271 H HA 0.786 5.049 4.556 -0.490 0.000 0.303 271 H C 1.210 176.172 175.328 -0.611 0.000 1.380 271 H CA 0.422 56.400 56.048 -0.116 0.000 1.134 271 H CB 0.814 30.587 29.762 0.018 0.000 1.842 271 H HN 1.370 nan 8.280 nan 0.000 0.533 272 A N 0.256 122.822 122.820 -0.423 0.000 1.958 272 A HA -0.085 3.942 4.320 -0.488 0.000 0.221 272 A C 2.133 179.269 177.584 -0.746 0.000 1.178 272 A CA 2.106 53.768 52.037 -0.625 0.000 0.642 272 A CB -1.565 17.433 19.000 -0.003 0.000 0.816 272 A HN 0.947 nan 8.150 nan 0.000 0.453 273 G N -3.552 104.732 108.800 -0.860 0.000 2.985 273 G HA2 0.095 3.763 3.960 -0.488 0.000 0.209 273 G HA3 0.095 3.763 3.960 -0.488 0.000 0.209 273 G C 1.002 175.470 174.900 -0.719 0.000 1.165 273 G CA 0.680 44.747 45.100 -1.721 0.000 0.776 273 G HN 0.562 nan 8.290 nan 0.000 0.541 274 W N 0.122 120.814 121.300 -1.013 0.000 3.434 274 W HA 0.354 4.721 4.660 -0.489 0.000 0.238 274 W C 1.556 177.897 176.519 -0.297 0.000 0.910 274 W CA 0.444 57.424 57.345 -0.609 0.000 2.222 274 W CB -0.341 28.623 29.460 -0.826 0.000 1.131 274 W HN 0.023 nan 8.180 nan 0.000 0.636 275 L N 0.697 121.771 121.223 -0.249 0.000 2.585 275 L HA 0.279 4.326 4.340 -0.488 0.000 0.226 275 L C 2.152 178.858 176.870 -0.273 0.000 1.113 275 L CA 0.791 55.484 54.840 -0.244 0.000 0.876 275 L CB -0.832 41.042 42.059 -0.309 0.000 1.072 275 L HN 0.112 nan 8.230 nan 0.000 0.468 276 G N -0.582 107.906 108.800 -0.520 0.000 2.623 276 G HA2 -0.137 3.530 3.960 -0.488 0.000 0.214 276 G HA3 -0.137 3.530 3.960 -0.488 0.000 0.214 276 G C 0.119 174.926 174.900 -0.155 0.000 1.138 276 G CA -0.459 44.368 45.100 -0.454 0.000 0.794 276 G HN 0.159 nan 8.290 nan 0.000 0.535 277 W N 0.701 121.934 121.300 -0.112 0.000 2.257 277 W HA 0.291 4.657 4.660 -0.490 0.000 0.337 277 W C -1.218 175.309 176.519 0.014 0.000 1.321 277 W CA -1.767 55.573 57.345 -0.008 0.000 1.267 277 W CB 0.454 29.913 29.460 -0.002 0.000 1.187 277 W HN 0.016 nan 8.180 nan 0.000 0.565 278 P HA -0.306 nan 4.420 nan 0.000 0.217 278 P C 1.324 178.727 177.300 0.171 0.000 1.151 278 P CA 2.813 66.029 63.100 0.194 0.000 0.849 278 P CB 0.023 31.833 31.700 0.183 0.000 0.787 279 A N -1.442 121.488 122.820 0.183 0.000 2.168 279 A HA -0.106 3.922 4.320 -0.488 0.000 0.215 279 A C 1.844 179.492 177.584 0.106 0.000 1.152 279 A CA 1.354 53.461 52.037 0.116 0.000 0.716 279 A CB -0.708 18.335 19.000 0.072 0.000 0.794 279 A HN 0.158 nan 8.150 nan 0.000 0.465 280 N N -1.155 117.627 118.700 0.136 0.000 2.397 280 N HA 0.123 4.571 4.740 -0.488 0.000 0.190 280 N C 1.414 176.977 175.510 0.088 0.000 1.099 280 N CA 0.284 53.396 53.050 0.105 0.000 0.876 280 N CB -0.114 38.445 38.487 0.119 0.000 1.143 280 N HN 0.474 nan 8.380 nan 0.000 0.468 281 I N 1.239 121.863 120.570 0.091 0.000 2.361 281 I HA -0.289 3.588 4.170 -0.488 0.000 0.251 281 I C 2.313 178.528 176.117 0.163 0.000 1.133 281 I CA 1.353 62.693 61.300 0.067 0.000 1.413 281 I CB 0.271 38.316 38.000 0.075 0.000 1.073 281 I HN 0.118 nan 8.210 nan 0.000 0.424 282 Q N 0.770 120.662 119.800 0.153 0.000 2.062 282 Q HA -0.081 3.966 4.340 -0.488 0.000 0.196 282 Q C -0.765 175.335 176.000 0.167 0.000 0.967 282 Q CA 1.296 57.199 55.803 0.167 0.000 0.832 282 Q CB -0.537 28.276 28.738 0.125 0.000 0.899 282 Q HN 0.313 nan 8.270 nan 0.000 0.442 283 P HA -0.113 nan 4.420 nan 0.000 0.219 283 P C 0.421 177.800 177.300 0.132 0.000 1.146 283 P CA 1.799 64.961 63.100 0.102 0.000 0.808 283 P CB -0.090 31.653 31.700 0.071 0.000 0.779 284 A N -0.026 122.912 122.820 0.197 0.000 1.929 284 A HA 0.028 4.055 4.320 -0.488 0.000 0.216 284 A C 2.306 180.238 177.584 0.579 0.000 1.176 284 A CA 1.696 53.934 52.037 0.336 0.000 0.628 284 A CB -1.464 17.718 19.000 0.303 0.000 0.816 284 A HN 0.185 nan 8.150 nan 0.000 0.444 285 A N -0.307 122.848 122.820 0.559 0.000 1.898 285 A HA -0.141 3.887 4.320 -0.488 0.000 0.216 285 A C 1.925 179.692 177.584 0.306 0.000 1.181 285 A CA 1.758 54.091 52.037 0.494 0.000 0.620 285 A CB -0.512 18.710 19.000 0.370 0.000 0.819 285 A HN 0.611 nan 8.150 nan 0.000 0.442 286 E N -0.702 119.628 120.200 0.218 0.000 2.033 286 E HA -0.236 3.821 4.350 -0.488 0.000 0.199 286 E C 1.907 178.567 176.600 0.100 0.000 1.011 286 E CA 1.495 57.976 56.400 0.135 0.000 0.815 286 E CB -0.264 29.493 29.700 0.095 0.000 0.755 286 E HN 0.438 nan 8.360 nan 0.000 0.451 287 L N 0.129 121.376 121.223 0.040 0.000 1.978 287 L HA -0.227 3.820 4.340 -0.488 0.000 0.218 287 L C 2.074 178.876 176.870 -0.113 0.000 1.075 287 L CA 1.924 56.691 54.840 -0.122 0.000 0.767 287 L CB -0.824 41.038 42.059 -0.327 0.000 0.890 287 L HN 0.184 nan 8.230 nan 0.000 0.434 288 F N -0.346 119.696 119.950 0.154 0.000 2.146 288 F HA -0.075 4.155 4.527 -0.495 0.000 0.298 288 F C 2.499 178.399 175.800 0.167 0.000 1.096 288 F CA 1.248 59.354 58.000 0.177 0.000 1.275 288 F CB -1.291 37.861 39.000 0.255 0.000 1.008 288 F HN 0.204 nan 8.300 nan 0.000 0.480 289 A N 0.086 123.139 122.820 0.389 0.000 1.908 289 A HA -0.269 3.758 4.320 -0.488 0.000 0.218 289 A C 2.200 179.871 177.584 0.145 0.000 1.181 289 A CA 2.098 54.319 52.037 0.308 0.000 0.627 289 A CB -0.781 18.376 19.000 0.261 0.000 0.818 289 A HN 0.378 nan 8.150 nan 0.000 0.445 290 K N -0.150 120.309 120.400 0.098 0.000 2.097 290 K HA -0.019 4.008 4.320 -0.488 0.000 0.205 290 K C 1.736 178.339 176.600 0.004 0.000 1.050 290 K CA 1.425 57.735 56.287 0.039 0.000 0.938 290 K CB -0.364 32.149 32.500 0.022 0.000 0.718 290 K HN 0.462 nan 8.250 nan 0.000 0.442 291 I N 0.386 120.958 120.570 0.003 0.000 2.163 291 I HA -0.301 3.577 4.170 -0.488 0.000 0.243 291 I C 2.220 178.310 176.117 -0.045 0.000 1.085 291 I CA 1.358 62.649 61.300 -0.014 0.000 1.347 291 I CB -0.417 37.587 38.000 0.007 0.000 1.044 291 I HN 0.257 nan 8.210 nan 0.000 0.408 292 Y N 1.672 121.796 120.300 -0.294 0.000 2.165 292 Y HA -0.330 3.924 4.550 -0.493 0.000 0.286 292 Y C 2.561 178.301 175.900 -0.268 0.000 1.155 292 Y CA 2.192 60.008 58.100 -0.473 0.000 1.164 292 Y CB -0.399 37.455 38.460 -1.010 0.000 0.978 292 Y HN 0.222 nan 8.280 nan 0.000 0.513 293 E N -0.427 119.681 120.200 -0.154 0.000 2.028 293 E HA -0.217 3.840 4.350 -0.488 0.000 0.191 293 E C 1.644 178.148 176.600 -0.161 0.000 0.988 293 E CA 1.547 57.841 56.400 -0.176 0.000 0.799 293 E CB -0.161 29.509 29.700 -0.051 0.000 0.755 293 E HN 0.447 nan 8.360 nan 0.000 0.447 294 D N 0.011 120.350 120.400 -0.102 0.000 2.218 294 D HA -0.103 4.244 4.640 -0.488 0.000 0.204 294 D C 1.454 177.698 176.300 -0.093 0.000 0.976 294 D CA 1.105 55.059 54.000 -0.076 0.000 0.853 294 D CB -0.113 40.661 40.800 -0.042 0.000 0.939 294 D HN 0.280 nan 8.370 nan 0.000 0.481 295 A N -0.408 122.334 122.820 -0.130 0.000 2.208 295 A HA 0.401 4.428 4.320 -0.488 0.000 0.209 295 A C 1.747 179.220 177.584 -0.185 0.000 1.161 295 A CA 1.029 52.985 52.037 -0.133 0.000 0.782 295 A CB -0.140 18.783 19.000 -0.128 0.000 0.816 295 A HN 0.238 nan 8.150 nan 0.000 0.477 296 G N -0.411 108.250 108.800 -0.232 0.000 2.132 296 G HA2 -0.253 3.415 3.960 -0.488 0.000 0.234 296 G HA3 -0.253 3.415 3.960 -0.488 0.000 0.234 296 G C 0.222 174.919 174.900 -0.340 0.000 0.989 296 G CA 0.113 45.075 45.100 -0.231 0.000 0.676 296 G HN 0.657 nan 8.290 nan 0.000 0.522 297 K N -1.252 118.777 120.400 -0.617 0.000 3.689 297 K HA -0.171 3.856 4.320 -0.488 0.000 0.276 297 K C -2.193 174.150 176.600 -0.429 0.000 0.932 297 K CA 0.801 56.493 56.287 -0.991 0.000 0.758 297 K CB -1.162 30.842 32.500 -0.827 0.000 1.500 297 K HN 0.512 nan 8.250 nan 0.000 0.448 298 P HA -0.032 nan 4.420 nan 0.000 0.268 298 P C 0.733 177.992 177.300 -0.068 0.000 1.205 298 P CA -0.241 62.773 63.100 -0.144 0.000 0.771 298 P CB 0.737 32.361 31.700 -0.127 0.000 0.858 299 R N 3.111 123.572 120.500 -0.065 0.000 2.103 299 R HA -0.214 3.833 4.340 -0.488 0.000 0.242 299 R C 1.714 177.952 176.300 -0.104 0.000 1.142 299 R CA 2.091 58.168 56.100 -0.038 0.000 0.960 299 R CB -0.834 29.423 30.300 -0.072 0.000 0.858 299 R HN 0.558 nan 8.270 nan 0.000 0.439 300 A N 0.620 123.342 122.820 -0.163 0.000 2.067 300 A HA 0.007 4.034 4.320 -0.488 0.000 0.219 300 A C 0.983 178.465 177.584 -0.170 0.000 1.158 300 A CA 0.642 52.549 52.037 -0.218 0.000 0.661 300 A CB -0.033 18.842 19.000 -0.207 0.000 0.801 300 A HN 0.144 nan 8.150 nan 0.000 0.452 301 V N 1.317 121.188 119.914 -0.072 0.000 2.397 301 V HA 0.105 3.933 4.120 -0.488 0.000 0.262 301 V C 1.490 177.553 176.094 -0.052 0.000 1.047 301 V CA 0.391 62.666 62.300 -0.042 0.000 1.003 301 V CB 0.402 32.286 31.823 0.102 0.000 1.037 301 V HN 0.593 nan 8.190 nan 0.000 0.480 302 R N 3.928 124.259 120.500 -0.282 0.000 2.140 302 R HA 0.337 4.384 4.340 -0.488 0.000 0.213 302 R C 0.955 177.078 176.300 -0.294 0.000 1.059 302 R CA 1.345 57.252 56.100 -0.320 0.000 1.000 302 R CB 0.208 30.141 30.300 -0.612 0.000 0.910 302 R HN 0.832 nan 8.270 nan 0.000 0.455 303 G N -1.465 107.134 108.800 -0.334 0.000 2.591 303 G HA2 0.166 3.833 3.960 -0.488 0.000 0.104 303 G HA3 0.166 3.833 3.960 -0.488 0.000 0.104 303 G C -1.685 173.115 174.900 -0.168 0.000 1.097 303 G CA -0.428 44.487 45.100 -0.308 0.000 1.076 303 G HN 0.042 nan 8.290 nan 0.000 0.485 304 L N 0.466 121.482 121.223 -0.345 0.000 2.371 304 L HA 0.810 4.857 4.340 -0.488 0.000 0.262 304 L C -0.013 176.818 176.870 -0.065 0.000 1.006 304 L CA -1.057 53.624 54.840 -0.264 0.000 0.818 304 L CB 2.322 44.048 42.059 -0.555 0.000 1.354 304 L HN 0.901 nan 8.230 nan 0.000 0.415 305 A N 0.894 123.719 122.820 0.007 0.000 2.318 305 A HA 0.809 4.836 4.320 -0.488 0.000 0.324 305 A C -0.211 177.429 177.584 0.094 0.000 1.170 305 A CA -0.406 51.631 52.037 -0.001 0.000 0.810 305 A CB 1.187 20.132 19.000 -0.092 0.000 1.198 305 A HN 0.704 nan 8.150 nan 0.000 0.484 306 T N -0.723 113.936 114.554 0.175 0.000 2.924 306 T HA 0.559 4.616 4.350 -0.488 0.000 0.291 306 T C 0.248 175.073 174.700 0.209 0.000 1.045 306 T CA -0.316 61.938 62.100 0.258 0.000 1.015 306 T CB 1.292 70.408 68.868 0.413 0.000 1.103 306 T HN 1.096 nan 8.240 nan 0.000 0.496 307 N N -0.504 118.342 118.700 0.243 0.000 2.800 307 N HA -0.155 4.292 4.740 -0.488 0.000 0.250 307 N C -0.320 175.233 175.510 0.072 0.000 1.078 307 N CA 0.771 53.920 53.050 0.165 0.000 0.804 307 N CB -1.729 36.853 38.487 0.158 0.000 1.135 307 N HN 0.695 nan 8.380 nan 0.000 0.565 308 V N 0.695 120.661 119.914 0.087 0.000 2.509 308 V HA 0.303 4.130 4.120 -0.488 0.000 0.297 308 V C 1.742 177.860 176.094 0.041 0.000 1.014 308 V CA 0.926 63.260 62.300 0.057 0.000 1.127 308 V CB 0.177 32.025 31.823 0.042 0.000 0.925 308 V HN 0.667 nan 8.190 nan 0.000 0.480 309 A N 3.534 126.353 122.820 -0.002 0.000 2.979 309 A HA -0.227 3.800 4.320 -0.488 0.000 0.260 309 A C 0.855 178.235 177.584 -0.340 0.000 1.282 309 A CA 1.559 53.527 52.037 -0.114 0.000 0.971 309 A CB -1.935 17.031 19.000 -0.056 0.000 1.124 309 A HN 0.801 nan 8.150 nan 0.000 0.826 310 N N -2.440 116.043 118.700 -0.362 0.000 2.879 310 N HA 0.698 5.145 4.740 -0.488 0.000 0.329 310 N C 0.269 175.395 175.510 -0.640 0.000 1.337 310 N CA 0.091 52.761 53.050 -0.634 0.000 0.844 310 N CB 0.659 38.865 38.487 -0.467 0.000 1.236 310 N HN 0.186 nan 8.380 nan 0.000 0.601 311 Y N -0.961 119.325 120.300 -0.023 0.000 2.563 311 Y HA 0.349 4.608 4.550 -0.485 0.000 0.250 311 Y C -0.129 175.820 175.900 0.081 0.000 1.126 311 Y CA -0.736 57.377 58.100 0.022 0.000 1.231 311 Y CB -0.081 38.391 38.460 0.019 0.000 1.288 311 Y HN 0.215 nan 8.280 nan 0.000 0.537 312 N N 1.904 120.739 118.700 0.224 0.000 2.441 312 N HA 0.208 4.655 4.740 -0.488 0.000 0.251 312 N C 0.321 175.961 175.510 0.216 0.000 1.242 312 N CA 0.308 53.527 53.050 0.282 0.000 0.898 312 N CB 0.725 39.406 38.487 0.324 0.000 1.100 312 N HN 0.273 nan 8.380 nan 0.000 0.443 313 A N 1.945 124.881 122.820 0.193 0.000 2.425 313 A HA -0.004 4.023 4.320 -0.488 0.000 0.242 313 A C 1.244 178.936 177.584 0.180 0.000 1.077 313 A CA -0.554 51.573 52.037 0.150 0.000 0.781 313 A CB 0.016 19.074 19.000 0.098 0.000 1.020 313 A HN 0.941 nan 8.150 nan 0.000 0.494 314 W N 1.861 123.154 121.300 -0.012 0.000 2.380 314 W HA 0.036 4.403 4.660 -0.488 0.000 0.317 314 W C 0.207 176.737 176.519 0.019 0.000 1.196 314 W CA 1.504 58.829 57.345 -0.034 0.000 1.307 314 W CB 0.007 29.326 29.460 -0.234 0.000 1.157 314 W HN 0.652 nan 8.180 nan 0.000 0.483 315 S N 1.005 116.517 115.700 -0.313 0.000 2.706 315 S HA 0.402 4.579 4.470 -0.488 0.000 0.270 315 S C -1.095 173.460 174.600 -0.076 0.000 1.163 315 S CA -0.638 57.348 58.200 -0.357 0.000 1.042 315 S CB 0.389 63.242 63.200 -0.579 0.000 1.079 315 S HN 0.169 nan 8.310 nan 0.000 0.474 316 V N 3.166 123.088 119.914 0.014 0.000 2.715 316 V HA 0.686 4.513 4.120 -0.488 0.000 0.310 316 V C 1.225 177.368 176.094 0.082 0.000 1.054 316 V CA -0.209 62.117 62.300 0.044 0.000 0.928 316 V CB 1.269 33.109 31.823 0.028 0.000 1.007 316 V HN 0.875 nan 8.190 nan 0.000 0.437 317 S N 1.545 117.261 115.700 0.026 0.000 2.423 317 S HA 0.007 4.184 4.470 -0.488 0.000 0.231 317 S C 0.856 175.434 174.600 -0.038 0.000 1.014 317 S CA 0.657 58.868 58.200 0.018 0.000 0.965 317 S CB -0.512 62.685 63.200 -0.006 0.000 0.785 317 S HN 1.546 nan 8.310 nan 0.000 0.495 318 S N 0.827 116.457 115.700 -0.118 0.000 2.541 318 S HA 0.678 4.855 4.470 -0.488 0.000 0.280 318 S C -3.506 170.821 174.600 -0.456 0.000 1.112 318 S CA -1.820 56.216 58.200 -0.273 0.000 0.925 318 S CB 1.374 64.442 63.200 -0.220 0.000 1.067 318 S HN -0.022 nan 8.310 nan 0.000 0.479 319 P HA 0.317 nan 4.420 nan 0.000 0.267 319 P C -2.561 174.351 177.300 -0.647 0.000 1.209 319 P CA -0.768 61.737 63.100 -0.991 0.000 0.763 319 P CB -0.688 30.333 31.700 -1.132 0.000 0.816 320 P HA 0.021 nan 4.420 nan 0.000 0.265 320 P C -1.835 174.912 177.300 -0.923 0.000 1.193 320 P CA -0.957 61.648 63.100 -0.825 0.000 0.765 320 P CB -0.366 30.662 31.700 -1.120 0.000 0.823 321 P HA -0.218 nan 4.420 nan 0.000 0.216 321 P C 1.061 178.119 177.300 -0.403 0.000 1.154 321 P CA 1.657 64.492 63.100 -0.441 0.000 0.865 321 P CB -0.615 30.930 31.700 -0.257 0.000 0.789 322 Y N -1.426 118.737 120.300 -0.227 0.000 2.639 322 Y HA -0.001 4.256 4.550 -0.488 0.000 0.297 322 Y C 1.803 177.535 175.900 -0.280 0.000 1.151 322 Y CA 1.061 59.049 58.100 -0.186 0.000 1.335 322 Y CB -2.319 36.047 38.460 -0.156 0.000 0.994 322 Y HN -0.007 nan 8.280 nan 0.000 0.548 323 T N -3.365 110.791 114.554 -0.663 0.000 3.067 323 T HA 0.055 4.113 4.350 -0.488 0.000 0.257 323 T C 0.933 175.488 174.700 -0.242 0.000 1.105 323 T CA 0.301 61.928 62.100 -0.787 0.000 1.104 323 T CB -0.476 67.704 68.868 -1.146 0.000 0.925 323 T HN 0.260 nan 8.240 nan 0.000 0.498 324 S N 2.870 118.479 115.700 -0.151 0.000 2.562 324 S HA 0.330 4.508 4.470 -0.488 0.000 0.281 324 S C -1.828 172.903 174.600 0.219 0.000 1.333 324 S CA -1.157 57.029 58.200 -0.023 0.000 1.052 324 S CB 0.661 63.818 63.200 -0.072 0.000 0.884 324 S HN 0.270 nan 8.310 nan 0.000 0.506 325 P HA 0.221 nan 4.420 nan 0.000 0.249 325 P C -0.635 176.750 177.300 0.142 0.000 1.583 325 P CA -0.357 62.852 63.100 0.181 0.000 0.988 325 P CB -0.374 31.447 31.700 0.202 0.000 1.530 326 N N 2.411 121.081 118.700 -0.050 0.000 2.452 326 N HA 0.050 4.497 4.740 -0.488 0.000 0.266 326 N C -1.220 174.238 175.510 -0.087 0.000 1.175 326 N CA -1.833 51.040 53.050 -0.295 0.000 0.945 326 N CB 0.989 38.870 38.487 -1.010 0.000 1.063 326 N HN -0.005 nan 8.380 nan 0.000 0.472 327 P HA -0.036 nan 4.420 nan 0.000 0.223 327 P C -0.497 176.757 177.300 -0.078 0.000 1.151 327 P CA 0.813 63.935 63.100 0.036 0.000 0.787 327 P CB 0.301 32.035 31.700 0.056 0.000 0.788 328 N N 0.711 119.346 118.700 -0.109 0.000 3.034 328 N HA 0.057 4.504 4.740 -0.488 0.000 0.265 328 N C 0.331 175.762 175.510 -0.131 0.000 1.166 328 N CA -0.266 52.694 53.050 -0.150 0.000 1.081 328 N CB -0.266 38.192 38.487 -0.049 0.000 1.378 328 N HN 0.355 nan 8.380 nan 0.000 0.520 329 Y N -0.915 119.279 120.300 -0.177 0.000 2.458 329 Y HA 0.316 4.574 4.550 -0.488 0.000 0.256 329 Y C -0.359 175.502 175.900 -0.065 0.000 1.159 329 Y CA -1.026 56.968 58.100 -0.176 0.000 1.261 329 Y CB 0.103 38.320 38.460 -0.405 0.000 1.119 329 Y HN 0.039 nan 8.280 nan 0.000 0.524 330 D N -1.856 118.397 120.400 -0.246 0.000 2.579 330 D HA 0.165 4.512 4.640 -0.488 0.000 0.257 330 D C 0.519 176.826 176.300 0.012 0.000 1.176 330 D CA -0.756 53.222 54.000 -0.036 0.000 0.914 330 D CB 0.762 41.500 40.800 -0.103 0.000 1.431 330 D HN -0.110 nan 8.370 nan 0.000 0.454 331 E N 0.171 120.435 120.200 0.106 0.000 2.153 331 E HA -0.182 3.875 4.350 -0.488 0.000 0.194 331 E C 1.501 178.115 176.600 0.024 0.000 0.988 331 E CA 0.946 57.482 56.400 0.226 0.000 0.811 331 E CB -0.055 29.889 29.700 0.407 0.000 0.746 331 E HN 0.628 nan 8.360 nan 0.000 0.466 332 K N 0.358 120.495 120.400 -0.439 0.000 2.026 332 K HA -0.196 3.831 4.320 -0.488 0.000 0.208 332 K C 2.018 178.376 176.600 -0.403 0.000 1.048 332 K CA 1.498 57.273 56.287 -0.852 0.000 0.929 332 K CB -0.152 31.454 32.500 -1.489 0.000 0.713 332 K HN 0.112 nan 8.250 nan 0.000 0.439 333 H N -1.230 117.619 119.070 -0.368 0.000 2.353 333 H HA -0.160 4.102 4.556 -0.489 0.000 0.300 333 H C 1.814 177.083 175.328 -0.099 0.000 1.090 333 H CA 2.077 57.968 56.048 -0.262 0.000 1.327 333 H CB -0.381 29.126 29.762 -0.425 0.000 1.383 333 H HN 0.286 nan 8.280 nan 0.000 0.508 334 Y N 1.062 121.307 120.300 -0.091 0.000 2.081 334 Y HA -0.244 4.012 4.550 -0.490 0.000 0.280 334 Y C 2.207 178.045 175.900 -0.103 0.000 1.163 334 Y CA 1.603 59.642 58.100 -0.101 0.000 1.135 334 Y CB -0.854 37.551 38.460 -0.092 0.000 0.970 334 Y HN 0.166 nan 8.280 nan 0.000 0.498 335 I N 0.109 120.485 120.570 -0.323 0.000 2.315 335 I HA -0.271 3.607 4.170 -0.488 0.000 0.248 335 I C 2.350 178.284 176.117 -0.305 0.000 1.117 335 I CA 1.632 62.551 61.300 -0.636 0.000 1.404 335 I CB -0.424 37.141 38.000 -0.726 0.000 1.071 335 I HN 0.274 nan 8.210 nan 0.000 0.419 336 E N 0.754 120.881 120.200 -0.121 0.000 2.153 336 E HA -0.195 3.862 4.350 -0.488 0.000 0.194 336 E C 2.305 178.924 176.600 0.033 0.000 0.988 336 E CA 1.216 57.639 56.400 0.039 0.000 0.811 336 E CB -0.101 29.609 29.700 0.016 0.000 0.746 336 E HN 0.523 nan 8.360 nan 0.000 0.466 337 A N 0.744 123.577 122.820 0.023 0.000 1.930 337 A HA -0.121 3.906 4.320 -0.488 0.000 0.215 337 A C 1.874 179.532 177.584 0.123 0.000 1.176 337 A CA 0.612 52.694 52.037 0.075 0.000 0.632 337 A CB -0.402 18.659 19.000 0.101 0.000 0.819 337 A HN 0.229 nan 8.150 nan 0.000 0.445 338 F N 0.997 120.853 119.950 -0.157 0.000 2.113 338 F HA -0.055 4.178 4.527 -0.491 0.000 0.297 338 F C 2.277 177.989 175.800 -0.146 0.000 1.103 338 F CA 1.491 59.385 58.000 -0.176 0.000 1.248 338 F CB -0.603 38.122 39.000 -0.459 0.000 0.999 338 F HN 0.246 nan 8.300 nan 0.000 0.475 339 R N 1.171 121.568 120.500 -0.172 0.000 2.094 339 R HA -0.134 3.913 4.340 -0.488 0.000 0.239 339 R C -0.883 175.250 176.300 -0.278 0.000 1.137 339 R CA 2.097 57.991 56.100 -0.343 0.000 0.943 339 R CB -2.096 27.832 30.300 -0.621 0.000 0.850 339 R HN 0.157 nan 8.270 nan 0.000 0.433 340 P HA -0.131 nan 4.420 nan 0.000 0.216 340 P C 1.187 178.464 177.300 -0.038 0.000 1.150 340 P CA 1.435 64.491 63.100 -0.074 0.000 0.843 340 P CB -0.136 31.564 31.700 -0.000 0.000 0.787 341 L N -1.869 119.354 121.223 -0.000 0.000 2.109 341 L HA -0.100 3.947 4.340 -0.488 0.000 0.207 341 L C 2.586 179.458 176.870 0.004 0.000 1.086 341 L CA 1.022 55.891 54.840 0.049 0.000 0.760 341 L CB -0.931 41.216 42.059 0.147 0.000 0.910 341 L HN -0.089 nan 8.230 nan 0.000 0.437 342 L N -0.337 120.814 121.223 -0.120 0.000 2.056 342 L HA -0.196 3.851 4.340 -0.488 0.000 0.207 342 L C 2.617 179.422 176.870 -0.107 0.000 1.078 342 L CA 1.264 55.993 54.840 -0.185 0.000 0.749 342 L CB -0.375 41.358 42.059 -0.544 0.000 0.901 342 L HN 0.270 nan 8.230 nan 0.000 0.433 343 E N 0.438 120.550 120.200 -0.146 0.000 2.077 343 E HA -0.220 3.837 4.350 -0.488 0.000 0.193 343 E C 2.176 178.771 176.600 -0.008 0.000 0.989 343 E CA 1.200 57.547 56.400 -0.088 0.000 0.800 343 E CB -0.053 29.578 29.700 -0.116 0.000 0.746 343 E HN 0.406 nan 8.360 nan 0.000 0.452 344 A N 0.577 123.397 122.820 -0.000 0.000 2.125 344 A HA -0.116 3.911 4.320 -0.488 0.000 0.219 344 A C 1.745 179.357 177.584 0.047 0.000 1.156 344 A CA 1.197 53.251 52.037 0.027 0.000 0.671 344 A CB -0.292 18.727 19.000 0.030 0.000 0.794 344 A HN 0.172 nan 8.150 nan 0.000 0.459 345 R N -1.636 118.901 120.500 0.060 0.000 2.507 345 R HA 0.345 4.392 4.340 -0.488 0.000 0.298 345 R C 0.967 177.341 176.300 0.124 0.000 0.999 345 R CA 0.487 56.639 56.100 0.087 0.000 1.082 345 R CB 0.222 30.581 30.300 0.098 0.000 1.246 345 R HN 0.558 nan 8.270 nan 0.000 0.553 346 G N 0.909 109.783 108.800 0.124 0.000 2.157 346 G HA2 -0.272 3.396 3.960 -0.488 0.000 0.239 346 G HA3 -0.272 3.396 3.960 -0.488 0.000 0.239 346 G C -0.418 174.666 174.900 0.306 0.000 0.982 346 G CA -0.334 44.871 45.100 0.175 0.000 0.650 346 G HN 0.311 nan 8.290 nan 0.000 0.527 347 F N 2.542 122.478 119.950 -0.024 0.000 2.552 347 F HA 0.600 4.834 4.527 -0.488 0.000 0.369 347 F C -2.465 173.151 175.800 -0.307 0.000 1.112 347 F CA -3.747 54.098 58.000 -0.258 0.000 1.129 347 F CB 1.953 40.759 39.000 -0.324 0.000 1.360 347 F HN -0.082 nan 8.300 nan 0.000 0.473 348 P HA 0.190 nan 4.420 nan 0.000 0.220 348 P C -0.229 176.789 177.300 -0.470 0.000 1.806 348 P CA 0.081 63.015 63.100 -0.276 0.000 0.976 348 P CB -0.209 31.439 31.700 -0.086 0.000 1.952 349 A N 2.481 124.730 122.820 -0.952 0.000 2.520 349 A HA 0.128 4.155 4.320 -0.488 0.000 0.245 349 A C 0.670 177.853 177.584 -0.670 0.000 1.072 349 A CA 0.069 51.431 52.037 -1.126 0.000 0.761 349 A CB 0.016 17.901 19.000 -1.859 0.000 1.004 349 A HN 0.271 nan 8.150 nan 0.000 0.499 350 Q N 0.604 120.157 119.800 -0.412 0.000 2.221 350 Q HA 0.572 4.619 4.340 -0.488 0.000 0.242 350 Q C -1.267 174.598 176.000 -0.226 0.000 0.940 350 Q CA 0.183 55.927 55.803 -0.099 0.000 0.896 350 Q CB 1.297 30.083 28.738 0.079 0.000 1.226 350 Q HN 0.620 nan 8.270 nan 0.000 0.463 351 F N 0.779 120.743 119.950 0.023 0.000 2.561 351 F HA 0.533 4.769 4.527 -0.485 0.000 0.321 351 F C 0.361 176.065 175.800 -0.160 0.000 1.065 351 F CA -1.052 56.927 58.000 -0.035 0.000 0.934 351 F CB 1.337 40.292 39.000 -0.074 0.000 1.215 351 F HN 0.343 nan 8.300 nan 0.000 0.471 352 I N -0.167 120.327 120.570 -0.127 0.000 2.603 352 I HA 0.862 4.739 4.170 -0.488 0.000 0.300 352 I C -1.520 174.562 176.117 -0.058 0.000 1.017 352 I CA -1.113 60.019 61.300 -0.280 0.000 1.098 352 I CB 2.023 39.675 38.000 -0.579 0.000 1.279 352 I HN 0.214 nan 8.210 nan 0.000 0.437 353 V N 3.339 123.256 119.914 0.004 0.000 2.483 353 V HA 0.270 4.097 4.120 -0.488 0.000 0.297 353 V C -0.487 175.700 176.094 0.154 0.000 1.027 353 V CA -0.403 61.984 62.300 0.145 0.000 0.855 353 V CB 1.423 33.405 31.823 0.265 0.000 0.995 353 V HN 0.763 nan 8.190 nan 0.000 0.424 354 D N 3.735 124.208 120.400 0.121 0.000 2.425 354 D HA 0.148 4.495 4.640 -0.488 0.000 0.247 354 D C 0.433 176.808 176.300 0.124 0.000 1.147 354 D CA 0.431 54.505 54.000 0.123 0.000 0.879 354 D CB 1.219 42.058 40.800 0.066 0.000 1.179 354 D HN 0.505 nan 8.370 nan 0.000 0.456 355 Q N 2.274 122.160 119.800 0.143 0.000 2.093 355 Q HA 0.169 4.216 4.340 -0.488 0.000 0.217 355 Q C 1.509 177.442 176.000 -0.111 0.000 0.785 355 Q CA -0.126 55.726 55.803 0.080 0.000 1.038 355 Q CB 1.249 30.058 28.738 0.119 0.000 1.190 355 Q HN 0.650 nan 8.270 nan 0.000 0.468 356 G N 1.235 109.795 108.800 -0.400 0.000 2.462 356 G HA2 -0.218 3.449 3.960 -0.488 0.000 0.220 356 G HA3 -0.218 3.449 3.960 -0.488 0.000 0.220 356 G C 1.198 175.746 174.900 -0.587 0.000 1.121 356 G CA 0.361 44.776 45.100 -1.143 0.000 0.758 356 G HN 0.151 nan 8.290 nan 0.000 0.559 357 R N -0.106 120.245 120.500 -0.247 0.000 2.690 357 R HA 0.280 4.327 4.340 -0.488 0.000 0.419 357 R C 0.422 176.748 176.300 0.043 0.000 1.090 357 R CA -0.069 55.971 56.100 -0.100 0.000 1.064 357 R CB 0.809 31.137 30.300 0.047 0.000 1.391 357 R HN 0.123 nan 8.270 nan 0.000 0.586 358 S N -0.191 115.521 115.700 0.020 0.000 2.554 358 S HA 0.074 4.252 4.470 -0.488 0.000 0.226 358 S C 1.590 176.229 174.600 0.065 0.000 0.980 358 S CA -0.019 58.228 58.200 0.079 0.000 0.939 358 S CB 1.130 64.383 63.200 0.088 0.000 0.832 358 S HN 0.579 nan 8.310 nan 0.000 0.486 359 G N 1.837 110.664 108.800 0.046 0.000 2.422 359 G HA2 -0.110 3.558 3.960 -0.488 0.000 0.218 359 G HA3 -0.110 3.558 3.960 -0.488 0.000 0.218 359 G C 0.549 175.467 174.900 0.029 0.000 1.140 359 G CA 0.460 45.592 45.100 0.054 0.000 0.775 359 G HN 0.384 nan 8.290 nan 0.000 0.545 360 K N 0.811 121.216 120.400 0.007 0.000 2.293 360 K HA 0.364 4.391 4.320 -0.488 0.000 0.267 360 K C -0.852 175.752 176.600 0.007 0.000 1.010 360 K CA -0.447 55.834 56.287 -0.009 0.000 0.875 360 K CB 0.639 33.111 32.500 -0.046 0.000 1.106 360 K HN -0.021 nan 8.250 nan 0.000 0.450 361 Q N 3.500 123.306 119.800 0.009 0.000 2.331 361 Q HA 0.394 4.442 4.340 -0.488 0.000 0.272 361 Q C -2.324 173.667 176.000 -0.016 0.000 1.062 361 Q CA -1.996 53.817 55.803 0.017 0.000 0.806 361 Q CB 1.561 30.312 28.738 0.022 0.000 1.312 361 Q HN 0.624 nan 8.270 nan 0.000 0.431 362 P HA 0.149 nan 4.420 nan 0.000 0.272 362 P C 0.083 177.431 177.300 0.080 0.000 1.240 362 P CA -0.214 62.909 63.100 0.038 0.000 0.791 362 P CB 0.383 32.077 31.700 -0.010 0.000 0.978 363 T N -2.929 111.715 114.554 0.150 0.000 2.753 363 T HA 0.349 4.406 4.350 -0.488 0.000 0.309 363 T C 1.164 175.842 174.700 -0.038 0.000 1.043 363 T CA -0.006 62.084 62.100 -0.018 0.000 0.964 363 T CB 0.030 68.804 68.868 -0.157 0.000 1.206 363 T HN 0.409 nan 8.240 nan 0.000 0.528 364 G N -0.548 108.168 108.800 -0.141 0.000 3.371 364 G HA2 0.211 3.878 3.960 -0.488 0.000 0.248 364 G HA3 0.211 3.878 3.960 -0.488 0.000 0.248 364 G C 0.247 175.056 174.900 -0.152 0.000 1.161 364 G CA -0.444 44.586 45.100 -0.116 0.000 0.796 364 G HN 0.707 nan 8.290 nan 0.000 0.539 365 Q N 0.525 120.160 119.800 -0.275 0.000 2.311 365 Q HA 0.183 4.230 4.340 -0.488 0.000 0.272 365 Q C 0.897 176.758 176.000 -0.232 0.000 1.012 365 Q CA 0.019 55.632 55.803 -0.317 0.000 0.891 365 Q CB 1.161 29.559 28.738 -0.567 0.000 1.201 365 Q HN 0.081 nan 8.270 nan 0.000 0.391 366 K N 1.468 121.807 120.400 -0.101 0.000 2.167 366 K HA 0.025 4.052 4.320 -0.488 0.000 0.203 366 K C 0.058 176.572 176.600 -0.143 0.000 1.052 366 K CA 0.983 57.236 56.287 -0.056 0.000 0.956 366 K CB 0.486 33.008 32.500 0.036 0.000 0.735 366 K HN 0.570 nan 8.250 nan 0.000 0.451 367 E N -1.104 118.836 120.200 -0.434 0.000 2.340 367 E HA 0.027 4.084 4.350 -0.488 0.000 0.273 367 E C -0.119 176.348 176.600 -0.222 0.000 0.891 367 E CA -0.549 55.636 56.400 -0.358 0.000 0.757 367 E CB 1.050 30.398 29.700 -0.587 0.000 1.231 367 E HN -0.037 nan 8.360 nan 0.000 0.439 368 W N 2.644 123.891 121.300 -0.088 0.000 2.374 368 W HA -0.004 4.365 4.660 -0.485 0.000 0.288 368 W C 1.507 178.070 176.519 0.073 0.000 1.218 368 W CA 1.910 59.263 57.345 0.013 0.000 1.245 368 W CB -0.255 29.379 29.460 0.289 0.000 1.126 368 W HN 0.707 nan 8.180 nan 0.000 0.545 369 G N -1.705 107.253 108.800 0.263 0.000 2.920 369 G HA2 -0.115 3.552 3.960 -0.488 0.000 0.208 369 G HA3 -0.115 3.552 3.960 -0.488 0.000 0.208 369 G C 0.107 175.211 174.900 0.341 0.000 1.159 369 G CA -0.296 44.940 45.100 0.226 0.000 0.784 369 G HN 0.332 nan 8.290 nan 0.000 0.535 370 H N 0.907 120.054 119.070 0.128 0.000 3.118 370 H HA 0.044 4.307 4.556 -0.489 0.000 0.266 370 H C 0.858 176.197 175.328 0.018 0.000 1.465 370 H CA -0.766 55.291 56.048 0.014 0.000 1.460 370 H CB 0.198 29.936 29.762 -0.040 0.000 1.661 370 H HN 0.654 nan 8.280 nan 0.000 0.516 371 W N 1.811 123.156 121.300 0.075 0.000 3.077 371 W HA 0.124 4.495 4.660 -0.482 0.000 0.266 371 W C -0.168 176.442 176.519 0.152 0.000 1.300 371 W CA -0.452 56.959 57.345 0.110 0.000 1.586 371 W CB -0.557 28.849 29.460 -0.090 0.000 1.103 371 W HN 0.323 nan 8.180 nan 0.000 0.652 372 c N 5.135 123.449 118.600 -0.477 0.000 2.285 372 c HA 0.263 4.540 4.570 -0.488 0.000 0.335 372 c C 0.821 174.801 174.090 -0.183 0.000 1.267 372 c CA -0.539 55.513 56.329 -0.462 0.000 1.762 372 c CB -1.194 40.657 42.510 -1.099 0.000 2.365 372 c HN 0.372 nan 8.230 nan 0.000 0.527 373 N N 3.441 122.089 118.700 -0.087 0.000 2.699 373 N HA -0.206 4.241 4.740 -0.488 0.000 0.256 373 N C -0.014 175.514 175.510 0.029 0.000 0.993 373 N CA 1.238 54.166 53.050 -0.204 0.000 0.759 373 N CB -1.093 37.356 38.487 -0.064 0.000 0.906 373 N HN 0.992 nan 8.380 nan 0.000 0.541 374 A N 0.410 123.222 122.820 -0.013 0.000 2.477 374 A HA 0.412 4.439 4.320 -0.488 0.000 0.246 374 A C 1.204 178.723 177.584 -0.109 0.000 1.078 374 A CA -0.519 51.383 52.037 -0.224 0.000 0.770 374 A CB 0.217 18.739 19.000 -0.796 0.000 1.011 374 A HN 0.496 nan 8.150 nan 0.000 0.494 375 I N -0.401 120.082 120.570 -0.145 0.000 2.823 375 I HA 0.632 4.509 4.170 -0.488 0.000 0.290 375 I C 1.013 176.995 176.117 -0.225 0.000 1.091 375 I CA 0.231 61.428 61.300 -0.171 0.000 1.365 375 I CB 0.671 38.595 38.000 -0.126 0.000 1.427 375 I HN 1.234 nan 8.210 nan 0.000 0.583 376 G N 2.519 111.181 108.800 -0.230 0.000 2.198 376 G HA2 -0.209 3.458 3.960 -0.488 0.000 0.257 376 G HA3 -0.209 3.458 3.960 -0.488 0.000 0.257 376 G C 0.079 174.857 174.900 -0.204 0.000 1.042 376 G CA 0.327 45.311 45.100 -0.193 0.000 0.791 376 G HN 1.307 nan 8.290 nan 0.000 0.502 377 T N -2.403 111.989 114.554 -0.270 0.000 2.942 377 T HA 0.900 4.958 4.350 -0.488 0.000 0.289 377 T C 0.249 174.786 174.700 -0.271 0.000 1.044 377 T CA 0.018 61.984 62.100 -0.223 0.000 1.023 377 T CB 2.904 71.657 68.868 -0.190 0.000 1.123 377 T HN 1.662 nan 8.240 nan 0.000 0.512 378 G N 0.298 108.978 108.800 -0.200 0.000 2.690 378 G HA2 0.581 4.249 3.960 -0.488 0.000 0.293 378 G HA3 0.581 4.249 3.960 -0.488 0.000 0.293 378 G C -1.213 173.583 174.900 -0.174 0.000 1.399 378 G CA -0.962 44.010 45.100 -0.214 0.000 0.890 378 G HN 0.584 nan 8.290 nan 0.000 0.485 379 F N 0.641 120.568 119.950 -0.039 0.000 2.602 379 F HA 0.407 4.640 4.527 -0.490 0.000 0.367 379 F C 1.393 177.226 175.800 0.054 0.000 1.126 379 F CA 1.388 59.370 58.000 -0.031 0.000 1.321 379 F CB 0.964 40.123 39.000 0.266 0.000 1.094 379 F HN 0.555 nan 8.300 nan 0.000 0.594 380 G N 2.445 111.395 108.800 0.250 0.000 2.971 380 G HA2 0.558 4.226 3.960 -0.488 0.000 0.235 380 G HA3 0.558 4.226 3.960 -0.488 0.000 0.235 380 G C -0.604 174.524 174.900 0.381 0.000 1.351 380 G CA -1.182 44.056 45.100 0.230 0.000 1.039 380 G HN 0.665 nan 8.290 nan 0.000 0.563 381 M N 0.602 120.345 119.600 0.238 0.000 2.245 381 M HA 0.330 4.517 4.480 -0.488 0.000 0.335 381 M C 0.037 176.544 176.300 0.346 0.000 1.155 381 M CA 0.020 55.434 55.300 0.190 0.000 1.055 381 M CB 0.234 32.841 32.600 0.011 0.000 1.670 381 M HN 0.121 nan 8.290 nan 0.000 0.447 382 R N 1.826 122.414 120.500 0.147 0.000 2.594 382 R HA 0.389 4.436 4.340 -0.488 0.000 0.272 382 R C -2.476 173.802 176.300 -0.037 0.000 1.074 382 R CA -1.894 54.177 56.100 -0.049 0.000 1.105 382 R CB -0.674 29.554 30.300 -0.120 0.000 1.008 382 R HN 0.466 nan 8.270 nan 0.000 0.472 383 P HA -0.005 nan 4.420 nan 0.000 0.264 383 P C -0.245 177.050 177.300 -0.008 0.000 1.183 383 P CA 0.696 63.768 63.100 -0.047 0.000 0.763 383 P CB 0.606 32.242 31.700 -0.107 0.000 0.807 384 T N 1.027 115.583 114.554 0.002 0.000 2.957 384 T HA 0.518 4.575 4.350 -0.488 0.000 0.336 384 T C 0.336 174.962 174.700 -0.124 0.000 1.462 384 T CA -0.086 62.004 62.100 -0.018 0.000 1.073 384 T CB 0.739 69.621 68.868 0.024 0.000 1.319 384 T HN 0.128 nan 8.240 nan 0.000 0.485 385 A N 2.769 125.547 122.820 -0.070 0.000 2.218 385 A HA 0.252 4.279 4.320 -0.488 0.000 0.209 385 A C 0.841 178.335 177.584 -0.151 0.000 1.168 385 A CA 0.129 52.098 52.037 -0.114 0.000 0.804 385 A CB -0.180 18.848 19.000 0.045 0.000 0.834 385 A HN 0.738 nan 8.150 nan 0.000 0.482 386 N N 1.446 120.081 118.700 -0.109 0.000 3.188 386 N HA 0.047 4.494 4.740 -0.488 0.000 0.279 386 N C 0.857 176.294 175.510 -0.121 0.000 1.213 386 N CA 0.810 53.810 53.050 -0.082 0.000 1.138 386 N CB 0.658 39.132 38.487 -0.021 0.000 1.417 386 N HN 0.520 nan 8.380 nan 0.000 0.526 387 T N -3.176 111.212 114.554 -0.277 0.000 3.054 387 T HA 0.110 4.167 4.350 -0.488 0.000 0.259 387 T C 1.495 176.139 174.700 -0.093 0.000 1.092 387 T CA 0.672 62.492 62.100 -0.466 0.000 1.121 387 T CB 0.133 68.423 68.868 -0.963 0.000 0.912 387 T HN 0.432 nan 8.240 nan 0.000 0.489 388 G N 0.911 109.686 108.800 -0.041 0.000 2.184 388 G HA2 -0.251 3.417 3.960 -0.488 0.000 0.264 388 G HA3 -0.251 3.417 3.960 -0.488 0.000 0.264 388 G C -0.046 174.888 174.900 0.056 0.000 0.975 388 G CA 0.349 45.471 45.100 0.037 0.000 0.642 388 G HN 0.862 nan 8.290 nan 0.000 0.536 389 H N 0.084 119.118 119.070 -0.059 0.000 2.609 389 H HA 0.435 4.698 4.556 -0.487 0.000 0.344 389 H C 1.135 176.408 175.328 -0.092 0.000 1.040 389 H CA 0.178 56.209 56.048 -0.028 0.000 1.216 389 H CB 1.613 31.440 29.762 0.108 0.000 1.529 389 H HN 0.261 nan 8.280 nan 0.000 0.519 390 Q N 3.546 123.205 119.800 -0.235 0.000 2.181 390 Q HA -0.175 3.872 4.340 -0.488 0.000 0.205 390 Q C 0.038 176.120 176.000 0.136 0.000 0.980 390 Q CA 1.819 57.535 55.803 -0.146 0.000 0.862 390 Q CB 0.167 28.666 28.738 -0.398 0.000 0.905 390 Q HN 0.584 nan 8.270 nan 0.000 0.429 391 Y N -0.806 119.750 120.300 0.427 0.000 2.457 391 Y HA 0.277 4.535 4.550 -0.488 0.000 0.263 391 Y C -0.139 175.875 175.900 0.190 0.000 1.164 391 Y CA -0.544 57.718 58.100 0.270 0.000 1.274 391 Y CB 0.886 39.494 38.460 0.247 0.000 1.097 391 Y HN -0.138 nan 8.280 nan 0.000 0.523 392 V N 1.040 121.078 119.914 0.207 0.000 2.326 392 V HA 0.190 4.017 4.120 -0.488 0.000 0.281 392 V C 0.225 176.225 176.094 -0.158 0.000 1.015 392 V CA -0.851 61.417 62.300 -0.053 0.000 0.823 392 V CB 1.531 33.133 31.823 -0.368 0.000 1.009 392 V HN 0.055 nan 8.190 nan 0.000 0.436 393 D N 3.359 123.705 120.400 -0.090 0.000 2.178 393 D HA 0.142 4.489 4.640 -0.488 0.000 0.202 393 D C 0.788 176.882 176.300 -0.342 0.000 0.974 393 D CA 1.669 55.619 54.000 -0.084 0.000 0.841 393 D CB 0.471 41.360 40.800 0.147 0.000 0.953 393 D HN 0.745 nan 8.370 nan 0.000 0.478 394 A N -0.734 121.725 122.820 -0.601 0.000 2.594 394 A HA 0.453 4.480 4.320 -0.488 0.000 0.296 394 A C -1.578 175.591 177.584 -0.691 0.000 1.056 394 A CA -0.753 50.810 52.037 -0.789 0.000 0.693 394 A CB 0.440 18.658 19.000 -1.303 0.000 1.278 394 A HN -0.111 nan 8.150 nan 0.000 0.408 395 F N 1.242 120.981 119.950 -0.352 0.000 2.410 395 F HA 0.553 4.787 4.527 -0.489 0.000 0.348 395 F C 0.807 176.535 175.800 -0.119 0.000 1.106 395 F CA -0.435 57.431 58.000 -0.225 0.000 1.163 395 F CB 1.557 40.448 39.000 -0.181 0.000 1.129 395 F HN 0.634 nan 8.300 nan 0.000 0.516 396 V N -0.629 119.414 119.914 0.216 0.000 3.158 396 V HA 0.611 4.438 4.120 -0.488 0.000 0.311 396 V C -1.819 174.634 176.094 0.599 0.000 1.181 396 V CA -1.140 61.343 62.300 0.305 0.000 1.054 396 V CB 2.334 34.325 31.823 0.279 0.000 1.085 396 V HN 0.575 nan 8.190 nan 0.000 0.446 397 W N 1.231 122.685 121.300 0.255 0.000 2.338 397 W HA 0.758 5.123 4.660 -0.492 0.000 0.315 397 W C 0.449 177.182 176.519 0.357 0.000 1.005 397 W CA -1.144 56.353 57.345 0.253 0.000 1.380 397 W CB 0.975 30.565 29.460 0.218 0.000 1.235 397 W HN 0.472 nan 8.180 nan 0.000 0.409 398 V N 1.751 121.902 119.914 0.395 0.000 2.341 398 V HA -0.049 3.778 4.120 -0.488 0.000 0.240 398 V C 0.972 177.397 176.094 0.553 0.000 1.035 398 V CA 0.801 63.267 62.300 0.277 0.000 1.033 398 V CB -0.580 31.164 31.823 -0.131 0.000 0.678 398 V HN 0.121 nan 8.190 nan 0.000 0.464 399 K N 2.879 123.511 120.400 0.386 0.000 2.349 399 K HA 0.197 4.224 4.320 -0.488 0.000 0.288 399 K C -2.831 173.900 176.600 0.218 0.000 1.058 399 K CA -2.020 54.430 56.287 0.273 0.000 0.953 399 K CB 0.696 33.235 32.500 0.065 0.000 0.997 399 K HN 0.172 nan 8.250 nan 0.000 0.477 400 P HA 0.175 nan 4.420 nan 0.000 0.280 400 P C -0.450 177.049 177.300 0.332 0.000 1.300 400 P CA -0.443 62.821 63.100 0.273 0.000 0.785 400 P CB 1.322 33.228 31.700 0.344 0.000 0.874 401 G N 2.452 111.476 108.800 0.373 0.000 2.340 401 G HA2 0.345 4.013 3.960 -0.488 0.000 0.245 401 G HA3 0.345 4.013 3.960 -0.488 0.000 0.245 401 G C 1.019 176.195 174.900 0.460 0.000 1.294 401 G CA 0.367 45.660 45.100 0.322 0.000 0.896 401 G HN 0.790 nan 8.290 nan 0.000 0.522 402 G N 1.604 110.477 108.800 0.121 0.000 2.238 402 G HA2 -0.209 3.458 3.960 -0.488 0.000 0.217 402 G HA3 -0.209 3.458 3.960 -0.488 0.000 0.217 402 G C 0.233 174.763 174.900 -0.617 0.000 0.996 402 G CA 0.130 45.001 45.100 -0.382 0.000 0.632 402 G HN 0.739 nan 8.290 nan 0.000 0.503 403 E N 0.602 120.725 120.200 -0.128 0.000 2.229 403 E HA 0.453 4.510 4.350 -0.488 0.000 0.283 403 E C 0.507 177.070 176.600 -0.061 0.000 1.030 403 E CA -0.442 55.956 56.400 -0.003 0.000 0.836 403 E CB 1.565 31.348 29.700 0.138 0.000 1.068 403 E HN 0.307 nan 8.360 nan 0.000 0.401 404 C N 3.136 122.420 119.300 -0.026 0.000 2.703 404 C HA -0.018 4.149 4.460 -0.488 0.000 0.411 404 C C 1.213 176.169 174.990 -0.055 0.000 1.290 404 C CA -0.169 58.832 59.018 -0.029 0.000 2.054 404 C CB -0.132 27.566 27.740 -0.071 0.000 2.732 404 C HN 0.772 nan 8.230 nan 0.000 0.650 405 D N 0.835 121.210 120.400 -0.043 0.000 2.327 405 D HA 0.266 4.613 4.640 -0.488 0.000 0.205 405 D C 0.658 177.042 176.300 0.140 0.000 0.989 405 D CA 1.219 55.257 54.000 0.064 0.000 0.873 405 D CB 0.408 41.300 40.800 0.153 0.000 0.955 405 D HN 0.898 nan 8.370 nan 0.000 0.515 406 G N -0.528 108.293 108.800 0.034 0.000 2.340 406 G HA2 0.209 3.876 3.960 -0.488 0.000 0.298 406 G HA3 0.209 3.876 3.960 -0.488 0.000 0.298 406 G C -1.118 173.752 174.900 -0.049 0.000 1.498 406 G CA -0.703 44.419 45.100 0.037 0.000 0.847 406 G HN -0.102 nan 8.290 nan 0.000 0.594 407 T N -1.007 113.535 114.554 -0.020 0.000 2.910 407 T HA 0.504 4.562 4.350 -0.488 0.000 0.293 407 T C 1.595 176.331 174.700 0.061 0.000 1.015 407 T CA 0.687 62.771 62.100 -0.028 0.000 1.094 407 T CB 0.851 69.721 68.868 0.003 0.000 0.968 407 T HN 1.541 nan 8.240 nan 0.000 0.521 408 S N 2.144 117.865 115.700 0.035 0.000 2.540 408 S HA 0.140 4.317 4.470 -0.488 0.000 0.218 408 S C 0.372 175.028 174.600 0.092 0.000 0.977 408 S CA -0.497 57.782 58.200 0.133 0.000 0.918 408 S CB 0.076 63.286 63.200 0.015 0.000 0.806 408 S HN 0.758 nan 8.310 nan 0.000 0.496 409 D N 3.441 123.862 120.400 0.034 0.000 2.344 409 D HA 0.086 4.433 4.640 -0.488 0.000 0.253 409 D C 1.371 177.510 176.300 -0.269 0.000 1.255 409 D CA 0.362 54.305 54.000 -0.095 0.000 0.894 409 D CB 1.399 42.167 40.800 -0.054 0.000 1.067 409 D HN 0.349 nan 8.370 nan 0.000 0.492 410 T N -0.148 114.065 114.554 -0.568 0.000 2.977 410 T HA -0.193 3.864 4.350 -0.488 0.000 0.271 410 T C 1.647 176.107 174.700 -0.399 0.000 1.105 410 T CA 1.501 63.043 62.100 -0.931 0.000 1.116 410 T CB -0.425 68.009 68.868 -0.723 0.000 0.878 410 T HN 0.424 nan 8.240 nan 0.000 0.509 411 T N -0.686 113.738 114.554 -0.218 0.000 3.148 411 T HA 0.552 4.609 4.350 -0.488 0.000 0.253 411 T C 0.610 175.279 174.700 -0.052 0.000 1.134 411 T CA -0.062 61.973 62.100 -0.109 0.000 1.051 411 T CB -0.416 68.404 68.868 -0.080 0.000 0.959 411 T HN 0.591 nan 8.240 nan 0.000 0.525 412 A N 0.118 122.919 122.820 -0.032 0.000 2.312 412 A HA 0.883 4.911 4.320 -0.488 0.000 0.328 412 A C 1.631 179.265 177.584 0.083 0.000 1.158 412 A CA -0.292 51.763 52.037 0.031 0.000 0.821 412 A CB 0.843 19.868 19.000 0.042 0.000 1.170 412 A HN 0.396 nan 8.150 nan 0.000 0.490 413 A N 1.424 124.284 122.820 0.066 0.000 1.972 413 A HA -0.089 3.938 4.320 -0.488 0.000 0.219 413 A C 1.755 179.395 177.584 0.095 0.000 1.169 413 A CA 1.449 53.529 52.037 0.072 0.000 0.635 413 A CB -0.228 18.801 19.000 0.049 0.000 0.810 413 A HN 0.772 nan 8.150 nan 0.000 0.446 414 R N -1.851 118.708 120.500 0.098 0.000 2.515 414 R HA 0.165 4.212 4.340 -0.488 0.000 0.294 414 R C -0.404 175.969 176.300 0.123 0.000 1.021 414 R CA -0.541 55.617 56.100 0.096 0.000 1.081 414 R CB -0.100 30.243 30.300 0.071 0.000 1.263 414 R HN 0.541 nan 8.270 nan 0.000 0.557 415 Y N 1.621 121.939 120.300 0.031 0.000 2.904 415 Y HA -0.015 4.243 4.550 -0.487 0.000 0.336 415 Y C -0.215 175.723 175.900 0.063 0.000 1.263 415 Y CA -0.486 57.630 58.100 0.026 0.000 1.547 415 Y CB 0.359 38.826 38.460 0.011 0.000 1.272 415 Y HN 0.112 nan 8.280 nan 0.000 0.596 416 A N 6.706 129.086 122.820 -0.734 0.000 2.343 416 A HA 0.326 4.353 4.320 -0.488 0.000 0.308 416 A C 0.022 177.067 177.584 -0.898 0.000 1.092 416 A CA -0.612 51.097 52.037 -0.547 0.000 0.751 416 A CB 0.123 19.088 19.000 -0.059 0.000 1.203 416 A HN 0.973 nan 8.150 nan 0.000 0.452 417 Y N 2.554 122.426 120.300 -0.713 0.000 2.096 417 Y HA -0.399 3.857 4.550 -0.489 0.000 0.276 417 Y C 1.858 177.457 175.900 -0.502 0.000 1.209 417 Y CA 3.125 60.923 58.100 -0.503 0.000 1.137 417 Y CB -0.531 37.725 38.460 -0.339 0.000 0.956 417 Y HN 0.923 nan 8.280 nan 0.000 0.506 418 H N -2.082 116.659 119.070 -0.548 0.000 2.457 418 H HA -0.087 4.176 4.556 -0.487 0.000 0.294 418 H C 2.075 176.919 175.328 -0.808 0.000 1.064 418 H CA 1.535 57.081 56.048 -0.837 0.000 1.330 418 H CB -0.385 28.785 29.762 -0.986 0.000 1.395 418 H HN 0.399 nan 8.280 nan 0.000 0.541 419 c N -0.205 118.057 118.600 -0.564 0.000 2.576 419 c HA 0.166 4.443 4.570 -0.488 0.000 0.267 419 c C 2.432 176.393 174.090 -0.216 0.000 1.364 419 c CA 0.798 56.892 56.329 -0.391 0.000 1.723 419 c CB -0.849 41.487 42.510 -0.290 0.000 1.778 419 c HN 0.708 nan 8.230 nan 0.000 0.572 420 G N -0.340 108.320 108.800 -0.233 0.000 3.277 420 G HA2 0.371 4.038 3.960 -0.488 0.000 0.243 420 G HA3 0.371 4.038 3.960 -0.488 0.000 0.243 420 G C 0.385 175.172 174.900 -0.188 0.000 1.107 420 G CA -0.094 44.974 45.100 -0.052 0.000 0.771 420 G HN 0.392 nan 8.290 nan 0.000 0.544 421 L N 0.193 121.206 121.223 -0.350 0.000 2.475 421 L HA 0.226 4.273 4.340 -0.488 0.000 0.253 421 L C 2.019 178.768 176.870 -0.202 0.000 1.198 421 L CA -0.411 54.217 54.840 -0.352 0.000 0.814 421 L CB 0.903 42.626 42.059 -0.560 0.000 1.134 421 L HN 0.237 nan 8.230 nan 0.000 0.478 422 E N 0.999 121.109 120.200 -0.149 0.000 2.204 422 E HA -0.238 3.820 4.350 -0.488 0.000 0.195 422 E C 0.465 177.020 176.600 -0.076 0.000 0.990 422 E CA 1.650 58.000 56.400 -0.084 0.000 0.821 422 E CB 0.072 29.740 29.700 -0.052 0.000 0.750 422 E HN 0.830 nan 8.360 nan 0.000 0.477 423 D N 0.158 120.504 120.400 -0.091 0.000 2.388 423 D HA 0.204 4.551 4.640 -0.488 0.000 0.221 423 D C -0.221 176.016 176.300 -0.106 0.000 1.133 423 D CA -0.126 53.828 54.000 -0.077 0.000 0.831 423 D CB 0.479 41.260 40.800 -0.031 0.000 0.962 423 D HN 0.227 nan 8.370 nan 0.000 0.502 424 A N 0.531 123.277 122.820 -0.122 0.000 2.292 424 A HA 0.554 4.581 4.320 -0.488 0.000 0.319 424 A C -0.542 177.035 177.584 -0.011 0.000 1.206 424 A CA -0.808 51.169 52.037 -0.099 0.000 0.835 424 A CB 0.794 19.687 19.000 -0.178 0.000 1.164 424 A HN 0.263 nan 8.150 nan 0.000 0.505 425 L N 2.123 123.395 121.223 0.081 0.000 2.380 425 L HA 0.426 4.473 4.340 -0.488 0.000 0.273 425 L C 0.055 177.085 176.870 0.266 0.000 1.138 425 L CA 0.903 55.831 54.840 0.146 0.000 0.832 425 L CB 0.419 42.565 42.059 0.143 0.000 1.124 425 L HN 0.727 nan 8.230 nan 0.000 0.454 426 K N 4.864 125.387 120.400 0.206 0.000 2.477 426 K HA 0.592 4.619 4.320 -0.488 0.000 0.255 426 K C -2.477 174.219 176.600 0.159 0.000 0.952 426 K CA -1.677 54.704 56.287 0.157 0.000 0.826 426 K CB 1.478 34.008 32.500 0.050 0.000 1.331 426 K HN 0.488 nan 8.250 nan 0.000 0.437 427 P HA 0.342 nan 4.420 nan 0.000 0.282 427 P C -1.513 175.679 177.300 -0.179 0.000 1.249 427 P CA -0.584 62.509 63.100 -0.012 0.000 0.806 427 P CB 1.401 33.084 31.700 -0.027 0.000 0.984 428 A N 4.103 126.718 122.820 -0.342 0.000 2.365 428 A HA 0.746 4.773 4.320 -0.488 0.000 0.318 428 A C -2.451 174.826 177.584 -0.513 0.000 1.091 428 A CA -1.691 49.833 52.037 -0.855 0.000 0.763 428 A CB 1.292 19.926 19.000 -0.610 0.000 1.248 428 A HN 0.420 nan 8.150 nan 0.000 0.442 429 P HA 0.250 nan 4.420 nan 0.000 0.312 429 P C -0.537 176.661 177.300 -0.169 0.000 1.308 429 P CA -0.328 62.617 63.100 -0.257 0.000 0.743 429 P CB 0.522 32.102 31.700 -0.200 0.000 1.364 430 E N -0.888 119.267 120.200 -0.076 0.000 2.404 430 E HA 0.252 4.309 4.350 -0.488 0.000 0.261 430 E C 0.110 176.698 176.600 -0.019 0.000 1.074 430 E CA -0.101 56.283 56.400 -0.027 0.000 0.917 430 E CB 0.202 29.905 29.700 0.005 0.000 0.965 430 E HN 0.458 nan 8.360 nan 0.000 0.433 431 A N 0.873 123.698 122.820 0.009 0.000 2.567 431 A HA 0.340 4.367 4.320 -0.488 0.000 0.240 431 A C 1.285 178.881 177.584 0.021 0.000 1.053 431 A CA 0.934 52.982 52.037 0.018 0.000 0.755 431 A CB -0.431 18.602 19.000 0.055 0.000 0.978 431 A HN 0.769 nan 8.150 nan 0.000 0.507 432 G N 0.900 109.701 108.800 0.002 0.000 2.217 432 G HA2 -0.198 3.470 3.960 -0.488 0.000 0.246 432 G HA3 -0.198 3.470 3.960 -0.488 0.000 0.246 432 G C 0.285 175.251 174.900 0.111 0.000 0.990 432 G CA 0.409 45.525 45.100 0.027 0.000 0.627 432 G HN 0.861 nan 8.290 nan 0.000 0.522 433 Q N -0.613 119.241 119.800 0.090 0.000 2.260 433 Q HA 0.275 4.322 4.340 -0.488 0.000 0.238 433 Q C 0.106 176.217 176.000 0.185 0.000 0.948 433 Q CA -0.757 55.131 55.803 0.141 0.000 0.895 433 Q CB 0.837 29.623 28.738 0.080 0.000 1.218 433 Q HN 0.426 nan 8.270 nan 0.000 0.470 434 W N 3.250 124.581 121.300 0.052 0.000 2.308 434 W HA 0.065 4.430 4.660 -0.491 0.000 0.324 434 W C -1.082 175.539 176.519 0.170 0.000 1.387 434 W CA -0.095 57.296 57.345 0.077 0.000 1.250 434 W CB 0.354 29.806 29.460 -0.013 0.000 1.257 434 W HN 0.357 nan 8.180 nan 0.000 0.554 435 F N 7.578 127.188 119.950 -0.568 0.000 2.453 435 F HA 0.156 4.389 4.527 -0.489 0.000 0.358 435 F C 0.850 176.440 175.800 -0.350 0.000 1.129 435 F CA -1.432 56.386 58.000 -0.303 0.000 1.200 435 F CB -0.360 38.507 39.000 -0.222 0.000 1.431 435 F HN 0.412 nan 8.300 nan 0.000 0.503 436 N N 2.205 120.975 118.700 0.117 0.000 2.223 436 N HA -0.193 4.255 4.740 -0.488 0.000 0.185 436 N C 1.427 176.997 175.510 0.100 0.000 1.016 436 N CA 1.762 54.915 53.050 0.171 0.000 0.863 436 N CB 0.311 39.030 38.487 0.386 0.000 0.983 436 N HN 0.540 nan 8.380 nan 0.000 0.429 437 E N -1.267 118.938 120.200 0.009 0.000 2.150 437 E HA -0.155 3.902 4.350 -0.488 0.000 0.193 437 E C 1.326 177.713 176.600 -0.354 0.000 0.985 437 E CA 0.788 57.114 56.400 -0.123 0.000 0.814 437 E CB -0.238 29.426 29.700 -0.061 0.000 0.752 437 E HN 0.507 nan 8.360 nan 0.000 0.466 438 Y N -0.534 119.272 120.300 -0.823 0.000 2.263 438 Y HA -0.158 4.100 4.550 -0.486 0.000 0.292 438 Y C 1.912 177.564 175.900 -0.413 0.000 1.130 438 Y CA 1.111 58.754 58.100 -0.762 0.000 1.179 438 Y CB -0.122 37.693 38.460 -1.074 0.000 0.998 438 Y HN 0.077 nan 8.280 nan 0.000 0.532 439 F N 0.490 120.249 119.950 -0.319 0.000 2.091 439 F HA -0.298 3.935 4.527 -0.489 0.000 0.299 439 F C 1.967 177.705 175.800 -0.104 0.000 1.103 439 F CA 1.940 59.841 58.000 -0.165 0.000 1.228 439 F CB -0.628 38.354 39.000 -0.029 0.000 0.984 439 F HN 0.022 nan 8.300 nan 0.000 0.477 440 I N -0.011 120.515 120.570 -0.073 0.000 2.286 440 I HA -0.316 3.561 4.170 -0.488 0.000 0.248 440 I C 2.580 178.539 176.117 -0.264 0.000 1.115 440 I CA 1.602 62.819 61.300 -0.138 0.000 1.392 440 I CB -0.729 37.263 38.000 -0.014 0.000 1.065 440 I HN 0.308 nan 8.210 nan 0.000 0.418 441 Q N 1.371 120.951 119.800 -0.367 0.000 2.061 441 Q HA -0.232 3.815 4.340 -0.488 0.000 0.204 441 Q C 2.410 178.122 176.000 -0.480 0.000 0.984 441 Q CA 1.807 57.348 55.803 -0.437 0.000 0.846 441 Q CB -0.126 28.239 28.738 -0.622 0.000 0.902 441 Q HN 0.511 nan 8.270 nan 0.000 0.421 442 L N 0.293 121.112 121.223 -0.673 0.000 2.079 442 L HA -0.225 3.822 4.340 -0.488 0.000 0.210 442 L C 2.484 179.109 176.870 -0.407 0.000 1.081 442 L CA 0.497 54.854 54.840 -0.805 0.000 0.752 442 L CB -0.382 40.768 42.059 -1.515 0.000 0.896 442 L HN 0.308 nan 8.230 nan 0.000 0.433 443 L N -0.245 120.828 121.223 -0.251 0.000 2.027 443 L HA -0.163 3.885 4.340 -0.488 0.000 0.206 443 L C 2.752 179.648 176.870 0.043 0.000 1.074 443 L CA 1.681 56.544 54.840 0.039 0.000 0.745 443 L CB -0.596 41.363 42.059 -0.167 0.000 0.898 443 L HN 0.106 nan 8.230 nan 0.000 0.433 444 R N -0.563 119.899 120.500 -0.064 0.000 2.091 444 R HA -0.130 3.917 4.340 -0.488 0.000 0.238 444 R C 1.309 177.594 176.300 -0.025 0.000 1.136 444 R CA 1.447 57.522 56.100 -0.041 0.000 0.959 444 R CB -0.445 29.804 30.300 -0.084 0.000 0.856 444 R HN 0.432 nan 8.270 nan 0.000 0.437 445 N N 0.447 119.106 118.700 -0.068 0.000 2.383 445 N HA 0.071 4.518 4.740 -0.488 0.000 0.192 445 N C -0.303 175.214 175.510 0.010 0.000 1.141 445 N CA 0.126 53.142 53.050 -0.058 0.000 0.851 445 N CB 0.403 38.812 38.487 -0.130 0.000 0.976 445 N HN 0.138 nan 8.380 nan 0.000 0.465 446 A N 1.381 124.268 122.820 0.112 0.000 2.567 446 A HA 0.090 4.117 4.320 -0.488 0.000 0.240 446 A C 0.387 178.031 177.584 0.100 0.000 1.053 446 A CA 0.315 52.485 52.037 0.221 0.000 0.755 446 A CB -0.144 19.123 19.000 0.445 0.000 0.978 446 A HN 0.251 nan 8.150 nan 0.000 0.507 447 N N 2.762 121.513 118.700 0.085 0.000 2.549 447 N HA 0.429 4.876 4.740 -0.488 0.000 0.290 447 N C -3.240 172.290 175.510 0.033 0.000 1.122 447 N CA -1.678 51.391 53.050 0.032 0.000 0.885 447 N CB 2.122 40.626 38.487 0.029 0.000 1.455 447 N HN 0.289 nan 8.380 nan 0.000 0.521 448 P HA 0.320 nan 4.420 nan 0.000 0.272 448 P C -2.639 174.568 177.300 -0.156 0.000 1.223 448 P CA -0.891 62.163 63.100 -0.077 0.000 0.784 448 P CB -0.083 31.557 31.700 -0.100 0.000 0.923 449 P HA 0.163 nan 4.420 nan 0.000 0.274 449 P C -1.898 175.278 177.300 -0.207 0.000 1.256 449 P CA -0.472 62.587 63.100 -0.069 0.000 0.795 449 P CB 0.808 32.512 31.700 0.006 0.000 1.038 450 F N 0.000 119.983 119.950 0.054 0.000 2.286 450 F HA 0.000 4.234 4.527 -0.489 0.000 0.279 450 F CA 0.000 58.023 58.000 0.038 0.000 1.383 450 F CB 0.000 39.021 39.000 0.034 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574