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 1zu5_1_A DATA FIRST_RESID 96 DATA SEQUENCE HPMEKAMLKS AFNFSKDIKK LSKKYKQADD EFFEELEDVL IQTDMGMKMV DATA SEQUENCE LKVSNLVRKK TKRDTSFENI KDALVESLYQ AYTDNDWTNK KYRIDFKENR DATA SEQUENCE LNIFMLVGVN GTGKTTSLAK MANYYAELGY KVLIAAADTF RAGATQQLEE DATA SEQUENCE WIKTRLNNKV DLVKANKLNA DPASVVFDAI KKAKEQNYDL LLIDTAGRLQ DATA SEQUENCE NKTNLMAELE KMNKIIQQVE KSAPHEVLLV IDATTGQNGV IQAEEFSKVA DATA SEQUENCE DVSGIILTKM DSTSKGGIGL AIKELLNIPI KMIGVGEKVD DLLAFDIDQY DATA SEQUENCE IVHLSSGFM 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 96 H HA 0.000 nan 4.556 nan 0.000 0.296 96 H C 0.000 175.287 175.328 -0.069 0.000 0.993 96 H CA 0.000 56.027 56.048 -0.034 0.000 1.023 96 H CB 0.000 29.747 29.762 -0.024 0.000 1.292 97 P HA -0.077 nan 4.420 nan 0.000 0.223 97 P C 1.657 178.663 177.300 -0.490 0.000 1.151 97 P CA 0.663 63.595 63.100 -0.279 0.000 0.787 97 P CB 0.280 31.889 31.700 -0.151 0.000 0.788 98 M N -0.706 118.278 119.600 -1.026 0.000 2.296 98 M HA -0.124 4.356 4.480 0.000 0.000 0.265 98 M C 1.968 177.784 176.300 -0.805 0.000 1.064 98 M CA 1.394 56.160 55.300 -0.890 0.000 1.109 98 M CB -1.284 30.700 32.600 -1.026 0.000 1.396 98 M HN -0.026 nan 8.290 nan 0.000 0.430 99 E N 0.709 120.495 120.200 -0.691 0.000 2.058 99 E HA -0.195 4.155 4.350 0.000 0.000 0.194 99 E C 2.051 178.570 176.600 -0.135 0.000 0.997 99 E CA 1.593 57.859 56.400 -0.224 0.000 0.801 99 E CB -0.063 29.622 29.700 -0.026 0.000 0.746 99 E HN 0.352 nan 8.360 nan 0.000 0.450 100 K N -0.661 119.645 120.400 -0.157 0.000 2.062 100 K HA -0.035 4.285 4.320 0.000 0.000 0.205 100 K C 2.036 178.592 176.600 -0.075 0.000 1.051 100 K CA 0.949 57.184 56.287 -0.087 0.000 0.941 100 K CB -0.153 32.303 32.500 -0.074 0.000 0.719 100 K HN 0.172 nan 8.250 nan 0.000 0.440 101 A N 1.172 123.924 122.820 -0.113 0.000 1.877 101 A HA -0.143 4.177 4.320 0.000 0.000 0.216 101 A C 1.936 179.502 177.584 -0.030 0.000 1.186 101 A CA 1.509 53.509 52.037 -0.062 0.000 0.620 101 A CB -0.265 18.692 19.000 -0.071 0.000 0.822 101 A HN 0.273 nan 8.150 nan 0.000 0.443 102 M N -0.840 118.722 119.600 -0.063 0.000 2.556 102 M HA 0.168 4.648 4.480 0.000 0.000 0.245 102 M C 1.748 178.066 176.300 0.030 0.000 1.128 102 M CA 0.188 55.473 55.300 -0.026 0.000 1.069 102 M CB -1.018 31.554 32.600 -0.047 0.000 1.469 102 M HN 0.405 nan 8.290 nan 0.000 0.494 103 L N 1.541 122.780 121.223 0.026 0.000 1.990 103 L HA -0.212 4.128 4.340 0.000 0.000 0.213 103 L C 2.286 179.217 176.870 0.102 0.000 1.072 103 L CA 2.108 56.983 54.840 0.058 0.000 0.755 103 L CB -0.441 41.630 42.059 0.021 0.000 0.889 103 L HN 0.200 nan 8.230 nan 0.000 0.432 104 K N -1.015 119.433 120.400 0.081 0.000 2.103 104 K HA -0.078 4.242 4.320 0.000 0.000 0.204 104 K C 2.160 178.867 176.600 0.178 0.000 1.052 104 K CA 1.379 57.736 56.287 0.117 0.000 0.945 104 K CB -0.195 32.347 32.500 0.070 0.000 0.722 104 K HN 0.580 nan 8.250 nan 0.000 0.443 105 S N 0.527 116.304 115.700 0.129 0.000 2.461 105 S HA 0.017 4.487 4.470 0.000 0.000 0.228 105 S C 2.153 176.865 174.600 0.186 0.000 1.005 105 S CA 0.655 58.932 58.200 0.129 0.000 0.942 105 S CB 0.079 63.322 63.200 0.071 0.000 0.776 105 S HN 0.247 nan 8.310 nan 0.000 0.514 106 A N 1.205 124.135 122.820 0.183 0.000 1.897 106 A HA 0.156 4.476 4.320 0.000 0.000 0.215 106 A C 1.893 179.626 177.584 0.249 0.000 1.181 106 A CA 1.095 53.254 52.037 0.202 0.000 0.620 106 A CB -1.087 17.989 19.000 0.127 0.000 0.821 106 A HN 0.563 nan 8.150 nan 0.000 0.443 107 F N 1.536 121.550 119.950 0.106 0.000 2.095 107 F HA -0.228 4.299 4.527 0.000 0.000 0.298 107 F C 2.016 177.894 175.800 0.129 0.000 1.104 107 F CA 2.124 60.184 58.000 0.100 0.000 1.232 107 F CB -0.341 38.700 39.000 0.068 0.000 0.987 107 F HN 0.343 nan 8.300 nan 0.000 0.475 108 N N -0.148 118.659 118.700 0.179 0.000 2.142 108 N HA -0.231 4.509 4.740 0.000 0.000 0.186 108 N C 2.030 177.620 175.510 0.133 0.000 1.023 108 N CA 1.666 54.769 53.050 0.089 0.000 0.852 108 N CB -0.705 37.871 38.487 0.148 0.000 0.998 108 N HN 0.511 nan 8.380 nan 0.000 0.424 109 F N 0.391 120.363 119.950 0.036 0.000 2.146 109 F HA -0.186 4.342 4.527 0.000 0.000 0.298 109 F C 2.440 178.276 175.800 0.060 0.000 1.096 109 F CA 1.197 59.240 58.000 0.071 0.000 1.275 109 F CB -0.074 39.028 39.000 0.170 0.000 1.008 109 F HN 0.216 nan 8.300 nan 0.000 0.480 110 S N -0.285 115.521 115.700 0.176 0.000 2.414 110 S HA -0.144 4.326 4.470 0.000 0.000 0.227 110 S C 1.974 176.533 174.600 -0.068 0.000 1.022 110 S CA 0.475 58.725 58.200 0.084 0.000 0.958 110 S CB -0.449 62.880 63.200 0.216 0.000 0.797 110 S HN 0.325 nan 8.310 nan 0.000 0.493 111 K N 1.282 121.577 120.400 -0.175 0.000 2.020 111 K HA -0.201 4.119 4.320 0.000 0.000 0.212 111 K C 1.441 177.979 176.600 -0.104 0.000 1.050 111 K CA 2.124 58.271 56.287 -0.233 0.000 0.929 111 K CB -0.487 31.784 32.500 -0.382 0.000 0.714 111 K HN 0.396 nan 8.250 nan 0.000 0.443 112 D N 0.532 120.909 120.400 -0.039 0.000 2.117 112 D HA -0.123 4.517 4.640 0.000 0.000 0.198 112 D C 1.985 178.266 176.300 -0.031 0.000 0.982 112 D CA 0.672 54.670 54.000 -0.002 0.000 0.828 112 D CB -0.079 40.766 40.800 0.076 0.000 0.967 112 D HN 0.165 nan 8.370 nan 0.000 0.464 113 I N 1.405 121.910 120.570 -0.109 0.000 2.252 113 I HA -0.196 3.974 4.170 0.000 0.000 0.245 113 I C 2.332 178.420 176.117 -0.048 0.000 1.102 113 I CA 0.939 62.123 61.300 -0.194 0.000 1.385 113 I CB -0.780 36.780 38.000 -0.733 0.000 1.064 113 I HN 0.036 nan 8.210 nan 0.000 0.414 114 K N 1.969 122.330 120.400 -0.065 0.000 2.063 114 K HA -0.242 4.078 4.320 0.000 0.000 0.208 114 K C 2.033 178.588 176.600 -0.074 0.000 1.048 114 K CA 1.640 57.903 56.287 -0.040 0.000 0.928 114 K CB -0.331 32.150 32.500 -0.033 0.000 0.713 114 K HN 0.230 nan 8.250 nan 0.000 0.442 115 K N 0.629 120.991 120.400 -0.063 0.000 2.152 115 K HA -0.154 4.166 4.320 0.000 0.000 0.206 115 K C 2.233 178.793 176.600 -0.066 0.000 1.048 115 K CA 1.071 57.324 56.287 -0.058 0.000 0.933 115 K CB -0.119 32.357 32.500 -0.040 0.000 0.721 115 K HN 0.142 nan 8.250 nan 0.000 0.447 116 L N 1.118 122.310 121.223 -0.052 0.000 2.217 116 L HA -0.108 4.232 4.340 0.000 0.000 0.211 116 L C 2.167 178.898 176.870 -0.232 0.000 1.107 116 L CA 1.770 56.597 54.840 -0.022 0.000 0.783 116 L CB -0.345 41.782 42.059 0.113 0.000 0.919 116 L HN 0.264 nan 8.230 nan 0.000 0.442 117 S N -1.506 113.901 115.700 -0.489 0.000 2.406 117 S HA -0.124 4.346 4.470 0.000 0.000 0.228 117 S C 1.922 176.254 174.600 -0.447 0.000 1.020 117 S CA 0.442 58.052 58.200 -0.984 0.000 0.965 117 S CB -0.422 62.294 63.200 -0.808 0.000 0.798 117 S HN 0.369 nan 8.310 nan 0.000 0.488 118 K N 1.868 122.128 120.400 -0.233 0.000 2.063 118 K HA -0.024 4.296 4.320 0.000 0.000 0.208 118 K C 2.081 178.624 176.600 -0.095 0.000 1.048 118 K CA 1.625 57.834 56.287 -0.129 0.000 0.928 118 K CB -0.464 31.986 32.500 -0.083 0.000 0.713 118 K HN 0.459 nan 8.250 nan 0.000 0.442 119 K N 0.150 120.505 120.400 -0.075 0.000 2.365 119 K HA -0.059 4.261 4.320 0.000 0.000 0.197 119 K C 0.269 176.857 176.600 -0.020 0.000 1.042 119 K CA 0.004 56.273 56.287 -0.030 0.000 0.987 119 K CB -0.159 32.344 32.500 0.005 0.000 0.779 119 K HN -0.019 nan 8.250 nan 0.000 0.484 120 Y N 1.133 121.314 120.300 -0.198 0.000 2.717 120 Y HA -0.053 4.497 4.550 0.000 0.000 0.330 120 Y C 0.938 176.737 175.900 -0.168 0.000 1.217 120 Y CA 0.855 58.821 58.100 -0.224 0.000 1.506 120 Y CB 0.680 38.864 38.460 -0.460 0.000 1.268 120 Y HN -0.037 nan 8.280 nan 0.000 0.561 121 K N 1.885 121.740 120.400 -0.909 0.000 2.720 121 K HA 0.255 4.575 4.320 0.000 0.000 0.231 121 K C -0.590 175.449 176.600 -0.935 0.000 1.638 121 K CA -0.147 55.731 56.287 -0.682 0.000 0.935 121 K CB 0.603 32.907 32.500 -0.326 0.000 1.982 121 K HN 0.703 nan 8.250 nan 0.000 0.400 122 Q N -0.087 119.300 119.800 -0.689 0.000 2.297 122 Q HA 0.533 4.873 4.340 0.000 0.000 0.269 122 Q C -1.179 174.559 176.000 -0.437 0.000 1.051 122 Q CA -0.663 54.837 55.803 -0.506 0.000 0.869 122 Q CB 1.897 30.519 28.738 -0.193 0.000 1.346 122 Q HN 0.352 nan 8.270 nan 0.000 0.457 123 A N 2.088 124.803 122.820 -0.175 0.000 3.077 123 A HA 0.146 4.466 4.320 0.000 0.000 0.255 123 A C -0.441 177.300 177.584 0.260 0.000 1.728 123 A CA -0.381 51.627 52.037 -0.049 0.000 1.383 123 A CB -1.140 17.896 19.000 0.061 0.000 1.097 123 A HN 0.638 nan 8.150 nan 0.000 0.634 124 D N -0.866 119.675 120.400 0.235 0.000 2.511 124 D HA 0.185 4.825 4.640 0.000 0.000 0.276 124 D C 0.328 176.887 176.300 0.432 0.000 1.220 124 D CA -0.634 53.537 54.000 0.284 0.000 1.077 124 D CB 0.307 41.193 40.800 0.143 0.000 1.126 124 D HN 0.050 nan 8.370 nan 0.000 0.583 125 D N -0.896 119.676 120.400 0.287 0.000 2.104 125 D HA -0.177 4.463 4.640 0.000 0.000 0.194 125 D C 1.646 178.084 176.300 0.229 0.000 0.994 125 D CA 1.419 55.569 54.000 0.250 0.000 0.830 125 D CB -0.202 40.681 40.800 0.138 0.000 0.959 125 D HN 0.583 nan 8.370 nan 0.000 0.452 126 E N 0.080 120.383 120.200 0.173 0.000 2.110 126 E HA -0.166 4.185 4.350 0.000 0.000 0.193 126 E C 1.902 178.578 176.600 0.128 0.000 0.988 126 E CA 0.651 57.126 56.400 0.125 0.000 0.804 126 E CB -0.509 29.247 29.700 0.093 0.000 0.745 126 E HN 0.296 nan 8.360 nan 0.000 0.458 127 F N -0.242 119.742 119.950 0.056 0.000 2.113 127 F HA -0.076 4.451 4.527 0.000 0.000 0.297 127 F C 1.721 177.491 175.800 -0.049 0.000 1.103 127 F CA 1.371 59.365 58.000 -0.010 0.000 1.248 127 F CB -0.598 38.367 39.000 -0.059 0.000 0.999 127 F HN 0.048 nan 8.300 nan 0.000 0.475 128 F N 1.216 121.132 119.950 -0.057 0.000 2.202 128 F HA -0.173 4.354 4.527 0.000 0.000 0.301 128 F C 2.394 178.083 175.800 -0.185 0.000 1.082 128 F CA 1.755 59.660 58.000 -0.158 0.000 1.313 128 F CB -0.499 38.538 39.000 0.062 0.000 1.024 128 F HN 0.089 nan 8.300 nan 0.000 0.495 129 E N 0.001 120.220 120.200 0.033 0.000 2.047 129 E HA -0.206 4.144 4.350 0.000 0.000 0.191 129 E C 2.029 178.584 176.600 -0.075 0.000 0.987 129 E CA 1.325 57.726 56.400 0.001 0.000 0.799 129 E CB -0.226 29.491 29.700 0.028 0.000 0.752 129 E HN 0.508 nan 8.360 nan 0.000 0.449 130 E N 0.617 120.731 120.200 -0.143 0.000 2.110 130 E HA -0.194 4.156 4.350 0.000 0.000 0.193 130 E C 2.059 178.521 176.600 -0.230 0.000 0.988 130 E CA 0.570 56.874 56.400 -0.159 0.000 0.804 130 E CB -0.009 29.610 29.700 -0.134 0.000 0.745 130 E HN 0.076 nan 8.360 nan 0.000 0.458 131 L N 1.446 122.408 121.223 -0.436 0.000 2.056 131 L HA -0.152 4.188 4.340 0.000 0.000 0.207 131 L C 1.809 178.612 176.870 -0.112 0.000 1.078 131 L CA 1.765 56.389 54.840 -0.360 0.000 0.749 131 L CB -0.170 41.530 42.059 -0.599 0.000 0.901 131 L HN 0.009 nan 8.230 nan 0.000 0.433 132 E N -0.403 119.756 120.200 -0.068 0.000 2.097 132 E HA -0.255 4.095 4.350 0.000 0.000 0.196 132 E C 1.751 178.343 176.600 -0.013 0.000 1.000 132 E CA 1.557 57.953 56.400 -0.007 0.000 0.804 132 E CB -0.138 29.570 29.700 0.014 0.000 0.740 132 E HN 0.541 nan 8.360 nan 0.000 0.454 133 D N -0.186 120.197 120.400 -0.028 0.000 2.178 133 D HA -0.104 4.536 4.640 0.000 0.000 0.202 133 D C 1.951 178.245 176.300 -0.010 0.000 0.974 133 D CA 0.582 54.572 54.000 -0.018 0.000 0.841 133 D CB -0.021 40.766 40.800 -0.021 0.000 0.953 133 D HN 0.033 nan 8.370 nan 0.000 0.478 134 V N 0.852 120.762 119.914 -0.005 0.000 2.358 134 V HA -0.177 3.943 4.120 0.000 0.000 0.246 134 V C 2.577 178.688 176.094 0.028 0.000 1.047 134 V CA 1.011 63.333 62.300 0.038 0.000 1.035 134 V CB -0.352 31.511 31.823 0.068 0.000 0.658 134 V HN 0.192 nan 8.190 nan 0.000 0.452 135 L N -0.684 120.550 121.223 0.019 0.000 2.056 135 L HA -0.149 4.191 4.340 0.000 0.000 0.207 135 L C 2.374 179.211 176.870 -0.055 0.000 1.078 135 L CA 1.526 56.352 54.840 -0.024 0.000 0.749 135 L CB -0.549 41.526 42.059 0.027 0.000 0.901 135 L HN 0.246 nan 8.230 nan 0.000 0.433 136 I N -0.444 120.111 120.570 -0.026 0.000 2.194 136 I HA -0.326 3.845 4.170 0.000 0.000 0.246 136 I C 2.667 178.763 176.117 -0.034 0.000 1.093 136 I CA 1.210 62.496 61.300 -0.023 0.000 1.355 136 I CB -0.329 37.664 38.000 -0.011 0.000 1.046 136 I HN 0.378 nan 8.210 nan 0.000 0.413 137 Q N 0.115 119.893 119.800 -0.037 0.000 2.291 137 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 137 Q C 2.302 178.260 176.000 -0.070 0.000 0.976 137 Q CA 1.998 57.780 55.803 -0.036 0.000 0.875 137 Q CB -0.549 28.182 28.738 -0.013 0.000 0.927 137 Q HN 0.673 nan 8.270 nan 0.000 0.450 138 T N -2.575 111.891 114.554 -0.147 0.000 3.035 138 T HA -0.079 4.271 4.350 0.000 0.000 0.268 138 T C 0.434 175.078 174.700 -0.094 0.000 1.109 138 T CA 0.846 62.825 62.100 -0.200 0.000 1.119 138 T CB 0.084 68.712 68.868 -0.399 0.000 0.900 138 T HN 0.139 nan 8.240 nan 0.000 0.503 139 D N 0.385 120.748 120.400 -0.061 0.000 2.988 139 D HA -0.160 4.480 4.640 0.000 0.000 0.221 139 D C 0.771 177.061 176.300 -0.017 0.000 1.122 139 D CA 0.969 54.953 54.000 -0.027 0.000 0.821 139 D CB -1.832 38.960 40.800 -0.012 0.000 1.098 139 D HN 0.765 nan 8.370 nan 0.000 0.433 140 M N -1.641 117.945 119.600 -0.023 0.000 2.492 140 M HA 0.279 4.759 4.480 0.000 0.000 0.262 140 M C 1.183 177.483 176.300 -0.001 0.000 1.090 140 M CA 1.375 56.675 55.300 0.001 0.000 1.110 140 M CB 0.226 32.831 32.600 0.010 0.000 1.407 140 M HN 0.274 nan 8.290 nan 0.000 0.470 141 G N 0.767 109.562 108.800 -0.008 0.000 2.690 141 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 141 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 141 G C -0.156 174.741 174.900 -0.005 0.000 1.277 141 G CA -0.353 44.742 45.100 -0.008 0.000 0.799 141 G HN 0.179 nan 8.290 nan 0.000 0.613 142 M N 0.359 119.956 119.600 -0.005 0.000 2.175 142 M HA -0.018 4.462 4.480 0.000 0.000 0.264 142 M C 2.509 178.810 176.300 0.001 0.000 1.063 142 M CA 1.901 57.200 55.300 -0.001 0.000 1.119 142 M CB -1.122 31.477 32.600 -0.002 0.000 1.377 142 M HN 0.702 nan 8.290 nan 0.000 0.415 143 K N -0.478 119.920 120.400 -0.004 0.000 2.026 143 K HA -0.085 4.235 4.320 0.000 0.000 0.208 143 K C 2.058 178.659 176.600 0.003 0.000 1.048 143 K CA 1.135 57.420 56.287 -0.004 0.000 0.929 143 K CB -0.100 32.394 32.500 -0.011 0.000 0.713 143 K HN 0.157 nan 8.250 nan 0.000 0.439 144 M N 0.564 120.166 119.600 0.004 0.000 2.159 144 M HA -0.142 4.338 4.480 0.000 0.000 0.263 144 M C 2.215 178.533 176.300 0.031 0.000 1.063 144 M CA 1.309 56.620 55.300 0.018 0.000 1.110 144 M CB -0.590 32.022 32.600 0.020 0.000 1.374 144 M HN -0.019 nan 8.290 nan 0.000 0.411 145 V N 0.303 120.230 119.914 0.023 0.000 2.343 145 V HA -0.253 3.867 4.120 0.000 0.000 0.247 145 V C 2.419 178.535 176.094 0.037 0.000 1.051 145 V CA 1.387 63.705 62.300 0.029 0.000 1.036 145 V CB -0.714 31.119 31.823 0.017 0.000 0.654 145 V HN 0.335 nan 8.190 nan 0.000 0.451 146 L N -0.264 120.973 121.223 0.025 0.000 2.072 146 L HA -0.091 4.249 4.340 0.000 0.000 0.205 146 L C 2.352 179.236 176.870 0.024 0.000 1.079 146 L CA 1.873 56.725 54.840 0.020 0.000 0.752 146 L CB -0.749 41.316 42.059 0.009 0.000 0.906 146 L HN 0.195 nan 8.230 nan 0.000 0.436 147 K N -1.072 119.345 120.400 0.027 0.000 1.991 147 K HA -0.148 4.172 4.320 0.000 0.000 0.212 147 K C 1.930 178.563 176.600 0.055 0.000 1.049 147 K CA 1.881 58.188 56.287 0.033 0.000 0.932 147 K CB -0.471 32.047 32.500 0.030 0.000 0.717 147 K HN 0.226 nan 8.250 nan 0.000 0.441 148 V N 0.950 120.909 119.914 0.074 0.000 2.287 148 V HA -0.274 3.846 4.120 0.000 0.000 0.248 148 V C 2.491 178.656 176.094 0.119 0.000 1.053 148 V CA 2.164 64.528 62.300 0.108 0.000 1.027 148 V CB -0.571 31.328 31.823 0.125 0.000 0.646 148 V HN 0.417 nan 8.190 nan 0.000 0.447 149 S N 0.010 115.775 115.700 0.108 0.000 2.370 149 S HA -0.264 4.207 4.470 0.000 0.000 0.226 149 S C 1.834 176.469 174.600 0.058 0.000 1.033 149 S CA 2.350 60.633 58.200 0.140 0.000 1.011 149 S CB -0.654 62.615 63.200 0.114 0.000 0.852 149 S HN 0.742 nan 8.310 nan 0.000 0.457 150 N N 0.233 118.936 118.700 0.007 0.000 2.270 150 N HA 0.052 4.792 4.740 0.000 0.000 0.181 150 N C 1.790 177.290 175.510 -0.017 0.000 1.016 150 N CA 1.117 54.138 53.050 -0.049 0.000 0.870 150 N CB -0.160 38.309 38.487 -0.030 0.000 0.979 150 N HN 0.348 nan 8.380 nan 0.000 0.431 151 L N 0.494 121.740 121.223 0.039 0.000 2.056 151 L HA -0.133 4.207 4.340 0.000 0.000 0.207 151 L C 2.214 179.139 176.870 0.092 0.000 1.078 151 L CA 0.809 55.687 54.840 0.064 0.000 0.749 151 L CB -0.342 41.770 42.059 0.089 0.000 0.901 151 L HN 0.045 nan 8.230 nan 0.000 0.433 152 V N -0.020 119.979 119.914 0.143 0.000 2.343 152 V HA -0.296 3.824 4.120 0.000 0.000 0.247 152 V C 2.638 178.882 176.094 0.251 0.000 1.051 152 V CA 2.021 64.458 62.300 0.229 0.000 1.036 152 V CB -0.619 31.407 31.823 0.339 0.000 0.654 152 V HN 0.464 nan 8.190 nan 0.000 0.451 153 R N 0.213 120.760 120.500 0.078 0.000 2.115 153 R HA -0.108 4.233 4.340 0.000 0.000 0.230 153 R C 2.248 178.521 176.300 -0.044 0.000 1.111 153 R CA 1.409 57.388 56.100 -0.200 0.000 0.976 153 R CB -0.167 29.619 30.300 -0.856 0.000 0.870 153 R HN 0.371 nan 8.270 nan 0.000 0.445 154 K N 0.097 120.489 120.400 -0.014 0.000 2.296 154 K HA -0.034 4.286 4.320 0.000 0.000 0.200 154 K C 1.324 177.952 176.600 0.046 0.000 1.048 154 K CA 0.942 57.235 56.287 0.010 0.000 0.966 154 K CB 0.243 32.749 32.500 0.009 0.000 0.754 154 K HN 0.193 nan 8.250 nan 0.000 0.466 155 K N 0.590 121.034 120.400 0.074 0.000 2.404 155 K HA -0.002 4.318 4.320 0.000 0.000 0.194 155 K C 0.791 177.447 176.600 0.092 0.000 1.023 155 K CA 0.414 56.749 56.287 0.079 0.000 1.094 155 K CB 0.662 33.214 32.500 0.087 0.000 0.841 155 K HN 0.185 nan 8.250 nan 0.000 0.523 156 T N -1.822 112.808 114.554 0.125 0.000 2.858 156 T HA 0.558 4.908 4.350 0.000 0.000 0.285 156 T C -0.954 173.827 174.700 0.135 0.000 1.052 156 T CA -0.938 61.249 62.100 0.145 0.000 1.009 156 T CB 2.358 71.359 68.868 0.222 0.000 1.241 156 T HN -0.177 nan 8.240 nan 0.000 0.542 157 K N -0.830 119.648 120.400 0.130 0.000 2.444 157 K HA 0.538 4.858 4.320 0.000 0.000 0.252 157 K C 1.206 177.882 176.600 0.127 0.000 0.993 157 K CA -1.153 55.201 56.287 0.111 0.000 0.847 157 K CB 1.846 34.389 32.500 0.071 0.000 1.340 157 K HN 0.630 nan 8.250 nan 0.000 0.446 158 R N 0.489 121.055 120.500 0.111 0.000 2.133 158 R HA -0.134 4.206 4.340 0.000 0.000 0.247 158 R C -0.125 176.202 176.300 0.045 0.000 1.151 158 R CA 2.289 58.444 56.100 0.092 0.000 0.971 158 R CB 0.034 30.373 30.300 0.064 0.000 0.866 158 R HN 0.599 nan 8.270 nan 0.000 0.447 159 D N 0.136 120.562 120.400 0.043 0.000 2.388 159 D HA 0.060 4.700 4.640 0.000 0.000 0.221 159 D C -0.381 175.949 176.300 0.050 0.000 1.133 159 D CA 0.170 54.185 54.000 0.026 0.000 0.831 159 D CB 0.661 41.471 40.800 0.017 0.000 0.962 159 D HN 0.199 nan 8.370 nan 0.000 0.502 160 T N 0.638 115.238 114.554 0.075 0.000 2.860 160 T HA 0.200 4.550 4.350 0.000 0.000 0.299 160 T C 0.980 175.754 174.700 0.124 0.000 1.045 160 T CA -0.450 61.696 62.100 0.076 0.000 1.071 160 T CB 1.330 70.237 68.868 0.065 0.000 0.985 160 T HN 0.035 nan 8.240 nan 0.000 0.537 161 S N 0.820 116.574 115.700 0.091 0.000 2.669 161 S HA 0.371 4.841 4.470 0.000 0.000 0.270 161 S C 0.804 175.421 174.600 0.030 0.000 1.225 161 S CA -0.850 57.431 58.200 0.135 0.000 0.991 161 S CB 0.308 63.556 63.200 0.080 0.000 0.987 161 S HN 0.521 nan 8.310 nan 0.000 0.552 162 F N 0.986 120.805 119.950 -0.220 0.000 2.186 162 F HA -0.003 4.524 4.527 0.000 0.000 0.299 162 F C 2.475 178.114 175.800 -0.269 0.000 1.090 162 F CA 1.789 59.475 58.000 -0.524 0.000 1.307 162 F CB -0.464 38.201 39.000 -0.558 0.000 1.019 162 F HN 0.914 nan 8.300 nan 0.000 0.489 163 E N -0.190 119.967 120.200 -0.072 0.000 2.130 163 E HA -0.248 4.102 4.350 0.000 0.000 0.196 163 E C 1.783 178.296 176.600 -0.145 0.000 0.998 163 E CA 1.432 57.774 56.400 -0.095 0.000 0.806 163 E CB -0.134 29.559 29.700 -0.013 0.000 0.738 163 E HN 0.433 nan 8.360 nan 0.000 0.459 164 N N 0.163 118.787 118.700 -0.127 0.000 2.376 164 N HA -0.069 4.671 4.740 0.000 0.000 0.177 164 N C 1.740 177.165 175.510 -0.141 0.000 1.024 164 N CA 0.351 53.343 53.050 -0.096 0.000 0.893 164 N CB 0.125 38.589 38.487 -0.039 0.000 0.980 164 N HN 0.196 nan 8.380 nan 0.000 0.439 165 I N 2.334 122.738 120.570 -0.276 0.000 2.127 165 I HA -0.254 3.917 4.170 0.000 0.000 0.241 165 I C 2.055 177.986 176.117 -0.311 0.000 1.075 165 I CA 1.362 62.460 61.300 -0.337 0.000 1.334 165 I CB -0.807 36.808 38.000 -0.641 0.000 1.040 165 I HN 0.111 nan 8.210 nan 0.000 0.405 166 K N 0.316 120.445 120.400 -0.451 0.000 2.103 166 K HA -0.194 4.126 4.320 0.000 0.000 0.207 166 K C 1.637 178.211 176.600 -0.043 0.000 1.048 166 K CA 1.420 57.552 56.287 -0.259 0.000 0.930 166 K CB -0.160 32.199 32.500 -0.235 0.000 0.716 166 K HN 0.349 nan 8.250 nan 0.000 0.444 167 D N 0.660 121.023 120.400 -0.061 0.000 2.149 167 D HA -0.061 4.579 4.640 0.000 0.000 0.201 167 D C 1.885 178.194 176.300 0.015 0.000 0.972 167 D CA 1.063 55.054 54.000 -0.016 0.000 0.835 167 D CB -0.116 40.667 40.800 -0.028 0.000 0.966 167 D HN 0.166 nan 8.370 nan 0.000 0.476 168 A N 0.931 123.756 122.820 0.009 0.000 1.898 168 A HA -0.127 4.193 4.320 0.000 0.000 0.216 168 A C 2.120 179.758 177.584 0.090 0.000 1.181 168 A CA 0.911 52.980 52.037 0.054 0.000 0.620 168 A CB -0.703 18.335 19.000 0.063 0.000 0.819 168 A HN 0.224 nan 8.150 nan 0.000 0.442 169 L N 0.237 121.503 121.223 0.072 0.000 1.970 169 L HA -0.155 4.185 4.340 0.000 0.000 0.212 169 L C 2.401 179.378 176.870 0.179 0.000 1.071 169 L CA 2.317 57.230 54.840 0.121 0.000 0.751 169 L CB -0.868 41.221 42.059 0.051 0.000 0.889 169 L HN 0.162 nan 8.230 nan 0.000 0.432 170 V N -0.084 119.930 119.914 0.166 0.000 2.324 170 V HA -0.343 3.777 4.120 0.000 0.000 0.250 170 V C 2.564 178.760 176.094 0.171 0.000 1.060 170 V CA 2.181 64.579 62.300 0.164 0.000 1.042 170 V CB -0.772 31.095 31.823 0.074 0.000 0.650 170 V HN 0.537 nan 8.190 nan 0.000 0.450 171 E N 0.064 120.345 120.200 0.135 0.000 2.051 171 E HA -0.172 4.178 4.350 0.000 0.000 0.192 171 E C 2.402 179.143 176.600 0.236 0.000 0.991 171 E CA 1.658 58.154 56.400 0.160 0.000 0.799 171 E CB -0.247 29.517 29.700 0.106 0.000 0.748 171 E HN 0.563 nan 8.360 nan 0.000 0.449 172 S N 0.921 116.738 115.700 0.196 0.000 2.368 172 S HA -0.122 4.348 4.470 0.000 0.000 0.225 172 S C 2.040 176.767 174.600 0.212 0.000 1.030 172 S CA 0.769 59.081 58.200 0.188 0.000 0.999 172 S CB -0.255 63.044 63.200 0.164 0.000 0.844 172 S HN 0.159 nan 8.310 nan 0.000 0.459 173 L N -0.037 121.334 121.223 0.246 0.000 2.013 173 L HA -0.203 4.137 4.340 0.000 0.000 0.212 173 L C 2.415 179.462 176.870 0.295 0.000 1.073 173 L CA 1.978 56.981 54.840 0.272 0.000 0.753 173 L CB -0.682 41.565 42.059 0.313 0.000 0.890 173 L HN 0.351 nan 8.230 nan 0.000 0.432 174 Y N 0.572 120.988 120.300 0.193 0.000 2.181 174 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 174 Y C 2.684 178.707 175.900 0.205 0.000 1.146 174 Y CA 1.703 59.920 58.100 0.194 0.000 1.164 174 Y CB -0.155 38.387 38.460 0.138 0.000 0.982 174 Y HN 0.165 nan 8.280 nan 0.000 0.515 175 Q N -0.353 119.576 119.800 0.214 0.000 2.172 175 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 175 Q C 2.449 178.482 176.000 0.055 0.000 0.964 175 Q CA 1.055 56.924 55.803 0.110 0.000 0.855 175 Q CB -0.211 28.638 28.738 0.184 0.000 0.918 175 Q HN 0.622 nan 8.270 nan 0.000 0.444 176 A N -0.146 122.733 122.820 0.099 0.000 1.898 176 A HA -0.202 4.118 4.320 0.000 0.000 0.216 176 A C 1.780 179.393 177.584 0.049 0.000 1.181 176 A CA 1.084 53.166 52.037 0.075 0.000 0.620 176 A CB -0.705 18.357 19.000 0.102 0.000 0.819 176 A HN 0.486 nan 8.150 nan 0.000 0.442 177 Y N 1.304 121.590 120.300 -0.022 0.000 2.092 177 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 177 Y C 3.040 178.897 175.900 -0.072 0.000 1.126 177 Y CA 2.715 60.794 58.100 -0.035 0.000 1.111 177 Y CB -0.362 38.102 38.460 0.007 0.000 0.987 177 Y HN 0.426 nan 8.280 nan 0.000 0.489 178 T N -2.812 111.793 114.554 0.085 0.000 2.995 178 T HA -0.074 4.277 4.350 0.000 0.000 0.269 178 T C 0.903 175.584 174.700 -0.030 0.000 1.091 178 T CA 1.022 63.132 62.100 0.016 0.000 1.128 178 T CB -0.416 68.273 68.868 -0.298 0.000 0.891 178 T HN 0.479 nan 8.240 nan 0.000 0.492 179 D N 1.668 122.041 120.400 -0.045 0.000 2.870 179 D HA -0.209 4.432 4.640 0.000 0.000 0.228 179 D C -0.488 175.819 176.300 0.011 0.000 1.147 179 D CA 0.830 54.820 54.000 -0.017 0.000 0.757 179 D CB -2.518 38.265 40.800 -0.028 0.000 1.091 179 D HN 0.807 nan 8.370 nan 0.000 0.429 180 N N 0.662 119.368 118.700 0.011 0.000 2.642 180 N HA -0.206 4.534 4.740 0.000 0.000 0.269 180 N C -1.129 174.430 175.510 0.082 0.000 1.073 180 N CA 1.414 54.509 53.050 0.076 0.000 0.748 180 N CB -0.409 38.136 38.487 0.097 0.000 0.894 180 N HN 0.724 nan 8.380 nan 0.000 0.548 181 D N -1.522 118.924 120.400 0.077 0.000 2.570 181 D HA 0.211 4.851 4.640 0.000 0.000 0.244 181 D C -0.896 175.496 176.300 0.154 0.000 1.178 181 D CA -0.861 53.206 54.000 0.112 0.000 0.881 181 D CB 0.487 41.334 40.800 0.078 0.000 1.453 181 D HN 0.271 nan 8.370 nan 0.000 0.447 182 W N 2.088 123.373 121.300 -0.025 0.000 2.469 182 W HA 0.261 4.921 4.660 0.000 0.000 0.321 182 W C -0.032 176.412 176.519 -0.126 0.000 1.415 182 W CA 0.380 57.694 57.345 -0.050 0.000 1.308 182 W CB 1.037 30.479 29.460 -0.029 0.000 1.368 182 W HN 0.627 nan 8.180 nan 0.000 0.546 183 T N 0.936 114.989 114.554 -0.836 0.000 3.040 183 T HA -0.034 4.316 4.350 0.000 0.000 0.266 183 T C 1.076 175.104 174.700 -1.120 0.000 1.005 183 T CA -0.048 61.454 62.100 -0.997 0.000 0.906 183 T CB -0.045 68.033 68.868 -1.316 0.000 1.082 183 T HN 0.511 nan 8.240 nan 0.000 0.531 184 N N 2.399 120.224 118.700 -1.457 0.000 2.084 184 N HA -0.124 4.616 4.740 0.000 0.000 0.190 184 N C 1.773 177.026 175.510 -0.430 0.000 1.030 184 N CA 1.745 54.248 53.050 -0.911 0.000 0.849 184 N CB -0.166 37.767 38.487 -0.924 0.000 1.012 184 N HN 0.599 nan 8.380 nan 0.000 0.423 185 K N 0.761 120.954 120.400 -0.345 0.000 1.984 185 K HA -0.139 4.181 4.320 0.000 0.000 0.209 185 K C 2.057 178.613 176.600 -0.073 0.000 1.046 185 K CA 1.088 57.325 56.287 -0.085 0.000 0.934 185 K CB -0.253 32.273 32.500 0.042 0.000 0.717 185 K HN 0.008 nan 8.250 nan 0.000 0.438 186 K N -0.495 119.832 120.400 -0.121 0.000 2.032 186 K HA -0.216 4.104 4.320 0.000 0.000 0.218 186 K C 1.947 178.635 176.600 0.147 0.000 1.054 186 K CA 2.176 58.456 56.287 -0.012 0.000 0.941 186 K CB -0.270 32.202 32.500 -0.046 0.000 0.720 186 K HN 0.299 nan 8.250 nan 0.000 0.449 187 Y N 0.201 120.460 120.300 -0.068 0.000 2.583 187 Y HA 0.094 4.644 4.550 0.000 0.000 0.293 187 Y C 0.924 176.808 175.900 -0.027 0.000 1.157 187 Y CA 0.089 58.172 58.100 -0.027 0.000 1.315 187 Y CB -0.595 37.883 38.460 0.029 0.000 1.021 187 Y HN 0.007 nan 8.280 nan 0.000 0.536 188 R N 1.358 121.918 120.500 0.099 0.000 2.491 188 R HA 0.100 4.440 4.340 0.000 0.000 0.283 188 R C -0.232 176.100 176.300 0.053 0.000 1.072 188 R CA -0.218 55.927 56.100 0.074 0.000 1.048 188 R CB 0.280 30.614 30.300 0.057 0.000 0.983 188 R HN -0.040 nan 8.270 nan 0.000 0.450 189 I N 3.784 124.390 120.570 0.060 0.000 2.533 189 I HA -0.083 4.087 4.170 0.000 0.000 0.284 189 I C 0.416 176.603 176.117 0.115 0.000 1.109 189 I CA 0.160 61.473 61.300 0.020 0.000 1.412 189 I CB 0.627 38.679 38.000 0.087 0.000 1.396 189 I HN 0.576 nan 8.210 nan 0.000 0.543 190 D N 7.490 127.926 120.400 0.060 0.000 2.498 190 D HA 0.040 4.680 4.640 0.000 0.000 0.229 190 D C -0.805 175.645 176.300 0.250 0.000 1.188 190 D CA 0.112 54.187 54.000 0.125 0.000 1.028 190 D CB -0.558 40.290 40.800 0.081 0.000 1.087 190 D HN 0.263 nan 8.370 nan 0.000 0.510 191 F N 2.748 122.771 119.950 0.123 0.000 2.427 191 F HA 0.429 4.956 4.527 0.000 0.000 0.348 191 F C -0.374 175.406 175.800 -0.033 0.000 1.125 191 F CA -0.948 57.086 58.000 0.056 0.000 0.989 191 F CB 0.885 39.940 39.000 0.091 0.000 1.165 191 F HN -0.142 nan 8.300 nan 0.000 0.442 192 K N 3.805 123.931 120.400 -0.457 0.000 2.208 192 K HA 0.302 4.623 4.320 0.000 0.000 0.247 192 K C 0.593 176.946 176.600 -0.412 0.000 0.953 192 K CA -0.586 55.536 56.287 -0.276 0.000 0.837 192 K CB 1.600 33.963 32.500 -0.228 0.000 1.131 192 K HN 0.639 nan 8.250 nan 0.000 0.431 193 E N 0.570 120.704 120.200 -0.109 0.000 2.318 193 E HA -0.007 4.343 4.350 0.000 0.000 0.193 193 E C -0.256 176.317 176.600 -0.045 0.000 0.998 193 E CA 0.549 56.947 56.400 -0.002 0.000 0.859 193 E CB 0.323 30.130 29.700 0.177 0.000 0.812 193 E HN 0.380 nan 8.360 nan 0.000 0.492 194 N N 1.380 120.030 118.700 -0.082 0.000 2.610 194 N HA 0.115 4.855 4.740 0.000 0.000 0.309 194 N C -0.520 174.930 175.510 -0.102 0.000 1.536 194 N CA 0.015 53.027 53.050 -0.063 0.000 0.954 194 N CB 0.741 39.213 38.487 -0.025 0.000 1.310 194 N HN 0.157 nan 8.380 nan 0.000 0.502 195 R N -1.429 118.966 120.500 -0.175 0.000 2.781 195 R HA 0.444 4.784 4.340 0.000 0.000 0.269 195 R C -1.259 174.909 176.300 -0.220 0.000 1.025 195 R CA -0.924 55.070 56.100 -0.177 0.000 0.914 195 R CB 0.642 30.816 30.300 -0.211 0.000 1.236 195 R HN -0.095 nan 8.270 nan 0.000 0.465 196 L N 2.327 123.464 121.223 -0.143 0.000 2.385 196 L HA 0.296 4.636 4.340 0.000 0.000 0.281 196 L C -0.889 175.885 176.870 -0.160 0.000 1.106 196 L CA -0.019 54.744 54.840 -0.129 0.000 0.856 196 L CB 0.187 42.216 42.059 -0.049 0.000 1.186 196 L HN 0.533 nan 8.230 nan 0.000 0.453 197 N N 6.981 125.478 118.700 -0.338 0.000 2.455 197 N HA 0.386 5.126 4.740 0.000 0.000 0.280 197 N C -0.835 174.559 175.510 -0.193 0.000 1.055 197 N CA -0.154 52.685 53.050 -0.353 0.000 0.961 197 N CB 1.700 39.692 38.487 -0.824 0.000 1.121 197 N HN 0.535 nan 8.380 nan 0.000 0.476 198 I N 3.046 123.728 120.570 0.188 0.000 2.439 198 I HA 0.355 4.525 4.170 0.000 0.000 0.283 198 I C -0.671 175.566 176.117 0.199 0.000 1.023 198 I CA -0.476 60.824 61.300 0.000 0.000 1.100 198 I CB 0.875 38.841 38.000 -0.056 0.000 1.238 198 I HN 0.241 nan 8.210 nan 0.000 0.445 199 F N 5.665 125.599 119.950 -0.027 0.000 2.469 199 F HA 0.600 5.127 4.527 0.000 0.000 0.332 199 F C 0.172 175.940 175.800 -0.053 0.000 1.103 199 F CA -1.042 56.937 58.000 -0.036 0.000 0.979 199 F CB 2.095 41.074 39.000 -0.035 0.000 1.137 199 F HN 0.209 nan 8.300 nan 0.000 0.463 200 M N 3.994 123.675 119.600 0.136 0.000 2.336 200 M HA 0.416 4.896 4.480 0.000 0.000 0.342 200 M C -1.278 175.028 176.300 0.010 0.000 1.128 200 M CA -0.953 54.375 55.300 0.047 0.000 1.016 200 M CB 2.113 34.722 32.600 0.016 0.000 1.665 200 M HN 0.377 nan 8.290 nan 0.000 0.445 201 L N 3.711 124.927 121.223 -0.012 0.000 2.322 201 L HA 0.724 5.064 4.340 0.000 0.000 0.281 201 L C -0.481 176.335 176.870 -0.090 0.000 1.014 201 L CA -0.511 54.293 54.840 -0.059 0.000 0.815 201 L CB 1.920 43.945 42.059 -0.057 0.000 1.247 201 L HN 0.535 nan 8.230 nan 0.000 0.421 202 V N 0.128 119.937 119.914 -0.175 0.000 3.001 202 V HA 1.127 5.247 4.120 0.000 0.000 0.314 202 V C -0.271 175.504 176.094 -0.532 0.000 1.099 202 V CA -0.210 61.901 62.300 -0.315 0.000 0.989 202 V CB 1.646 33.291 31.823 -0.297 0.000 1.040 202 V HN 0.945 nan 8.190 nan 0.000 0.434 203 G N 0.743 109.082 108.800 -0.769 0.000 2.368 203 G HA2 0.387 4.347 3.960 0.000 0.000 0.303 203 G HA3 0.387 4.347 3.960 0.000 0.000 0.303 203 G C -0.397 174.363 174.900 -0.233 0.000 1.590 203 G CA 0.094 44.826 45.100 -0.613 0.000 0.938 203 G HN 1.157 nan 8.290 nan 0.000 0.675 204 V N 0.653 120.539 119.914 -0.047 0.000 2.307 204 V HA -0.026 4.094 4.120 0.000 0.000 0.245 204 V C 1.576 177.711 176.094 0.069 0.000 1.045 204 V CA 1.714 64.097 62.300 0.140 0.000 1.024 204 V CB -0.265 31.647 31.823 0.149 0.000 0.651 204 V HN 0.692 nan 8.190 nan 0.000 0.449 205 N N 0.905 119.617 118.700 0.021 0.000 2.401 205 N HA 0.083 4.823 4.740 0.000 0.000 0.255 205 N C 1.116 176.637 175.510 0.019 0.000 1.110 205 N CA 0.670 53.735 53.050 0.024 0.000 0.949 205 N CB 1.604 40.101 38.487 0.017 0.000 1.110 205 N HN 0.272 nan 8.380 nan 0.000 0.490 206 G N 2.527 111.349 108.800 0.037 0.000 2.450 206 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 206 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 206 G C 1.182 176.109 174.900 0.043 0.000 1.130 206 G CA 1.002 46.125 45.100 0.039 0.000 0.760 206 G HN 0.589 nan 8.290 nan 0.000 0.557 207 T N 0.678 115.264 114.554 0.053 0.000 2.904 207 T HA 0.043 4.393 4.350 0.000 0.000 0.267 207 T C 2.491 177.234 174.700 0.072 0.000 1.059 207 T CA 1.107 63.255 62.100 0.079 0.000 1.137 207 T CB -0.272 68.644 68.868 0.081 0.000 0.879 207 T HN 0.339 nan 8.240 nan 0.000 0.467 208 G N 1.652 110.473 108.800 0.035 0.000 2.422 208 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 208 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 208 G C 1.617 176.503 174.900 -0.023 0.000 1.146 208 G CA 0.592 45.697 45.100 0.009 0.000 0.769 208 G HN 0.411 nan 8.290 nan 0.000 0.547 209 K N 0.111 120.494 120.400 -0.029 0.000 2.025 209 K HA -0.082 4.238 4.320 0.000 0.000 0.207 209 K C 3.011 179.581 176.600 -0.050 0.000 1.049 209 K CA 1.769 58.025 56.287 -0.051 0.000 0.933 209 K CB -0.355 32.119 32.500 -0.044 0.000 0.714 209 K HN 0.459 nan 8.250 nan 0.000 0.438 210 T N -1.402 113.149 114.554 -0.005 0.000 2.821 210 T HA -0.106 4.245 4.350 0.000 0.000 0.267 210 T C 2.060 176.678 174.700 -0.137 0.000 1.046 210 T CA 1.709 63.804 62.100 -0.009 0.000 1.139 210 T CB -0.642 68.293 68.868 0.111 0.000 0.871 210 T HN 0.018 nan 8.240 nan 0.000 0.454 211 T N 2.006 116.537 114.554 -0.038 0.000 2.746 211 T HA -0.071 4.279 4.350 0.000 0.000 0.267 211 T C 2.407 176.899 174.700 -0.346 0.000 1.039 211 T CA 1.606 63.602 62.100 -0.174 0.000 1.142 211 T CB -0.569 68.379 68.868 0.135 0.000 0.866 211 T HN 0.474 nan 8.240 nan 0.000 0.444 212 S N 1.110 116.697 115.700 -0.187 0.000 2.355 212 S HA 0.083 4.553 4.470 0.000 0.000 0.222 212 S C 2.038 176.526 174.600 -0.186 0.000 1.031 212 S CA 0.668 58.767 58.200 -0.169 0.000 0.993 212 S CB -0.481 62.652 63.200 -0.112 0.000 0.859 212 S HN 0.317 nan 8.310 nan 0.000 0.453 213 L N 1.235 122.355 121.223 -0.171 0.000 1.990 213 L HA -0.257 4.083 4.340 0.000 0.000 0.213 213 L C 2.817 179.555 176.870 -0.220 0.000 1.072 213 L CA 1.513 56.268 54.840 -0.141 0.000 0.755 213 L CB -0.743 41.250 42.059 -0.111 0.000 0.889 213 L HN 0.357 nan 8.230 nan 0.000 0.432 214 A N -0.182 122.366 122.820 -0.453 0.000 1.892 214 A HA -0.270 4.050 4.320 0.000 0.000 0.218 214 A C 2.283 179.614 177.584 -0.421 0.000 1.188 214 A CA 2.080 53.754 52.037 -0.604 0.000 0.631 214 A CB -0.446 17.636 19.000 -1.531 0.000 0.822 214 A HN 0.371 nan 8.150 nan 0.000 0.447 215 K N -1.203 118.933 120.400 -0.441 0.000 2.097 215 K HA -0.070 4.250 4.320 0.000 0.000 0.206 215 K C 2.120 178.695 176.600 -0.042 0.000 1.049 215 K CA 1.393 57.553 56.287 -0.211 0.000 0.933 215 K CB -0.249 32.140 32.500 -0.186 0.000 0.717 215 K HN 0.368 nan 8.250 nan 0.000 0.442 216 M N 0.381 119.963 119.600 -0.030 0.000 2.117 216 M HA -0.126 4.354 4.480 0.000 0.000 0.262 216 M C 2.414 178.856 176.300 0.237 0.000 1.065 216 M CA 1.462 56.829 55.300 0.110 0.000 1.114 216 M CB -0.950 31.724 32.600 0.124 0.000 1.361 216 M HN 0.163 nan 8.290 nan 0.000 0.408 217 A N 0.230 123.118 122.820 0.113 0.000 1.930 217 A HA -0.165 4.155 4.320 0.000 0.000 0.217 217 A C 2.083 179.769 177.584 0.169 0.000 1.175 217 A CA 1.770 53.890 52.037 0.139 0.000 0.627 217 A CB -0.907 18.124 19.000 0.051 0.000 0.815 217 A HN 0.601 nan 8.150 nan 0.000 0.443 218 N N -1.621 117.146 118.700 0.111 0.000 2.270 218 N HA -0.176 4.564 4.740 0.000 0.000 0.181 218 N C 1.678 177.251 175.510 0.106 0.000 1.016 218 N CA 1.371 54.479 53.050 0.098 0.000 0.870 218 N CB -0.244 38.282 38.487 0.064 0.000 0.979 218 N HN 0.570 nan 8.380 nan 0.000 0.431 219 Y N 0.598 120.879 120.300 -0.031 0.000 2.128 219 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 219 Y C 1.554 177.309 175.900 -0.242 0.000 1.154 219 Y CA 1.898 59.898 58.100 -0.167 0.000 1.149 219 Y CB -0.406 37.900 38.460 -0.257 0.000 0.976 219 Y HN 0.095 nan 8.280 nan 0.000 0.505 220 Y N -1.170 119.253 120.300 0.205 0.000 2.365 220 Y HA 0.065 4.615 4.550 0.000 0.000 0.293 220 Y C 2.464 178.468 175.900 0.174 0.000 1.119 220 Y CA 0.666 58.851 58.100 0.141 0.000 1.203 220 Y CB -0.593 37.889 38.460 0.038 0.000 1.026 220 Y HN 0.183 nan 8.280 nan 0.000 0.549 221 A N -0.166 122.800 122.820 0.243 0.000 2.015 221 A HA -0.163 4.157 4.320 0.000 0.000 0.219 221 A C 1.937 179.560 177.584 0.065 0.000 1.163 221 A CA 1.696 53.832 52.037 0.165 0.000 0.646 221 A CB -0.367 18.714 19.000 0.135 0.000 0.806 221 A HN 0.347 nan 8.150 nan 0.000 0.448 222 E N 0.073 120.279 120.200 0.010 0.000 2.107 222 E HA 0.018 4.368 4.350 0.000 0.000 0.191 222 E C 1.335 177.873 176.600 -0.103 0.000 0.982 222 E CA 0.560 56.925 56.400 -0.058 0.000 0.809 222 E CB -0.274 29.367 29.700 -0.099 0.000 0.756 222 E HN 0.596 nan 8.360 nan 0.000 0.459 223 L N -0.726 120.426 121.223 -0.119 0.000 2.737 223 L HA 0.168 4.508 4.340 0.000 0.000 0.246 223 L C 1.358 178.047 176.870 -0.302 0.000 1.153 223 L CA 0.469 55.212 54.840 -0.162 0.000 0.920 223 L CB -0.585 41.433 42.059 -0.068 0.000 1.090 223 L HN 0.386 nan 8.230 nan 0.000 0.430 224 G N -1.562 107.118 108.800 -0.199 0.000 2.225 224 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 224 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 224 G C 0.207 174.977 174.900 -0.217 0.000 0.988 224 G CA -0.204 44.754 45.100 -0.236 0.000 0.625 224 G HN 0.352 nan 8.290 nan 0.000 0.527 225 Y N 0.633 120.979 120.300 0.077 0.000 2.357 225 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 225 Y C 1.143 177.109 175.900 0.111 0.000 1.260 225 Y CA 0.159 58.337 58.100 0.129 0.000 1.425 225 Y CB 0.615 39.216 38.460 0.235 0.000 1.326 225 Y HN -0.002 nan 8.280 nan 0.000 0.580 226 K N 2.087 122.658 120.400 0.285 0.000 2.264 226 K HA 0.458 4.778 4.320 0.000 0.000 0.277 226 K C -1.641 175.151 176.600 0.320 0.000 1.067 226 K CA -0.321 56.069 56.287 0.172 0.000 0.900 226 K CB 0.496 32.970 32.500 -0.042 0.000 1.124 226 K HN 0.457 nan 8.250 nan 0.000 0.469 227 V N 5.421 125.538 119.914 0.338 0.000 2.459 227 V HA 0.389 4.510 4.120 0.000 0.000 0.295 227 V C -0.601 175.618 176.094 0.208 0.000 1.029 227 V CA -1.078 61.387 62.300 0.276 0.000 0.874 227 V CB 1.429 33.360 31.823 0.180 0.000 0.985 227 V HN 0.592 nan 8.190 nan 0.000 0.438 228 L N 5.801 126.993 121.223 -0.052 0.000 2.341 228 L HA 0.669 5.009 4.340 0.000 0.000 0.278 228 L C -0.585 176.182 176.870 -0.171 0.000 1.005 228 L CA -0.083 54.568 54.840 -0.316 0.000 0.818 228 L CB 1.515 43.094 42.059 -0.800 0.000 1.259 228 L HN 0.538 nan 8.230 nan 0.000 0.418 229 I N 4.127 124.623 120.570 -0.123 0.000 2.412 229 I HA 0.613 4.783 4.170 0.000 0.000 0.296 229 I C -0.110 175.954 176.117 -0.088 0.000 0.987 229 I CA -0.628 60.623 61.300 -0.081 0.000 1.180 229 I CB 1.889 39.867 38.000 -0.037 0.000 1.340 229 I HN 0.753 nan 8.210 nan 0.000 0.455 230 A N 5.270 128.044 122.820 -0.076 0.000 2.277 230 A HA 0.723 5.043 4.320 0.000 0.000 0.318 230 A C 0.160 177.717 177.584 -0.045 0.000 1.339 230 A CA -0.551 51.447 52.037 -0.066 0.000 0.875 230 A CB 0.692 19.650 19.000 -0.070 0.000 1.158 230 A HN 0.798 nan 8.150 nan 0.000 0.514 231 A N 2.659 125.457 122.820 -0.036 0.000 2.990 231 A HA 0.517 4.837 4.320 0.000 0.000 0.282 231 A C 1.093 178.649 177.584 -0.047 0.000 1.688 231 A CA 0.342 52.362 52.037 -0.028 0.000 1.391 231 A CB -0.672 18.322 19.000 -0.011 0.000 1.112 231 A HN 1.642 nan 8.150 nan 0.000 0.588 232 A N 1.174 123.963 122.820 -0.052 0.000 2.345 232 A HA 0.211 4.532 4.320 0.000 0.000 0.225 232 A C 0.817 178.339 177.584 -0.103 0.000 1.243 232 A CA 0.155 52.145 52.037 -0.077 0.000 0.875 232 A CB -0.049 18.916 19.000 -0.058 0.000 0.929 232 A HN 0.521 nan 8.150 nan 0.000 0.502 233 D N 1.173 121.530 120.400 -0.071 0.000 2.934 233 D HA 0.053 4.693 4.640 0.000 0.000 0.237 233 D C 1.594 177.830 176.300 -0.105 0.000 1.158 233 D CA 0.822 54.785 54.000 -0.060 0.000 0.971 233 D CB -0.121 40.676 40.800 -0.004 0.000 1.123 233 D HN 0.401 nan 8.370 nan 0.000 0.467 234 T N -2.511 111.886 114.554 -0.260 0.000 3.051 234 T HA -0.084 4.266 4.350 0.000 0.000 0.269 234 T C 1.600 176.163 174.700 -0.228 0.000 1.127 234 T CA 0.575 62.497 62.100 -0.296 0.000 1.107 234 T CB -0.469 68.146 68.868 -0.422 0.000 0.898 234 T HN 0.287 nan 8.240 nan 0.000 0.517 235 F N 0.569 120.531 119.950 0.021 0.000 2.727 235 F HA 0.385 4.912 4.527 0.000 0.000 0.302 235 F C 1.482 177.294 175.800 0.021 0.000 1.097 235 F CA -0.943 57.069 58.000 0.019 0.000 1.330 235 F CB 0.346 39.356 39.000 0.017 0.000 1.084 235 F HN -0.078 nan 8.300 nan 0.000 0.578 236 R N 1.890 122.481 120.500 0.152 0.000 2.204 236 R HA 0.497 4.837 4.340 0.000 0.000 0.341 236 R C -0.127 176.219 176.300 0.076 0.000 1.035 236 R CA -0.474 55.689 56.100 0.105 0.000 0.887 236 R CB 0.591 30.939 30.300 0.081 0.000 1.114 236 R HN 0.075 nan 8.270 nan 0.000 0.473 237 A N 2.858 125.724 122.820 0.075 0.000 2.573 237 A HA 0.273 4.593 4.320 0.000 0.000 0.250 237 A C 1.357 178.969 177.584 0.047 0.000 1.049 237 A CA 1.135 53.206 52.037 0.056 0.000 0.767 237 A CB -0.336 18.694 19.000 0.050 0.000 0.965 237 A HN 1.107 nan 8.150 nan 0.000 0.514 238 G N 1.246 110.071 108.800 0.040 0.000 2.241 238 G HA2 -0.055 3.905 3.960 0.000 0.000 0.244 238 G HA3 -0.055 3.905 3.960 0.000 0.000 0.244 238 G C 1.325 176.252 174.900 0.046 0.000 0.998 238 G CA 1.115 46.238 45.100 0.039 0.000 0.621 238 G HN 1.978 nan 8.290 nan 0.000 0.519 239 A N 0.002 122.850 122.820 0.047 0.000 1.877 239 A HA 0.117 4.437 4.320 0.000 0.000 0.216 239 A C 2.442 180.058 177.584 0.054 0.000 1.186 239 A CA 2.991 55.059 52.037 0.052 0.000 0.620 239 A CB -1.015 18.009 19.000 0.039 0.000 0.822 239 A HN 0.855 nan 8.150 nan 0.000 0.443 240 T N 0.058 114.634 114.554 0.036 0.000 2.746 240 T HA -0.158 4.192 4.350 0.000 0.000 0.267 240 T C 2.065 176.794 174.700 0.049 0.000 1.039 240 T CA 1.542 63.663 62.100 0.034 0.000 1.142 240 T CB -0.265 68.612 68.868 0.015 0.000 0.866 240 T HN 0.535 nan 8.240 nan 0.000 0.444 241 Q N 0.804 120.630 119.800 0.043 0.000 2.124 241 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 241 Q C 2.518 178.549 176.000 0.052 0.000 0.977 241 Q CA 1.234 57.060 55.803 0.038 0.000 0.850 241 Q CB -0.233 28.520 28.738 0.025 0.000 0.901 241 Q HN 0.655 nan 8.270 nan 0.000 0.429 242 Q N 0.338 120.184 119.800 0.077 0.000 2.050 242 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 242 Q C 2.262 178.411 176.000 0.247 0.000 0.980 242 Q CA 1.081 56.959 55.803 0.126 0.000 0.840 242 Q CB -0.115 28.724 28.738 0.168 0.000 0.898 242 Q HN 0.352 nan 8.270 nan 0.000 0.424 243 L N 0.539 121.896 121.223 0.223 0.000 2.093 243 L HA -0.189 4.151 4.340 0.000 0.000 0.208 243 L C 2.181 179.169 176.870 0.196 0.000 1.085 243 L CA 1.123 56.108 54.840 0.242 0.000 0.755 243 L CB -0.391 41.741 42.059 0.122 0.000 0.904 243 L HN 0.247 nan 8.230 nan 0.000 0.435 244 E N -0.189 120.081 120.200 0.117 0.000 2.118 244 E HA -0.222 4.128 4.350 0.000 0.000 0.195 244 E C 2.101 178.747 176.600 0.077 0.000 0.992 244 E CA 1.007 57.457 56.400 0.084 0.000 0.804 244 E CB 0.019 29.749 29.700 0.050 0.000 0.741 244 E HN 0.414 nan 8.360 nan 0.000 0.458 245 E N -0.101 120.130 120.200 0.052 0.000 2.107 245 E HA -0.151 4.199 4.350 0.000 0.000 0.191 245 E C 1.706 178.296 176.600 -0.018 0.000 0.982 245 E CA 0.712 57.097 56.400 -0.024 0.000 0.809 245 E CB -0.334 29.298 29.700 -0.113 0.000 0.756 245 E HN 0.408 nan 8.360 nan 0.000 0.459 246 W N 1.277 122.587 121.300 0.017 0.000 2.333 246 W HA -0.105 4.555 4.660 0.000 0.000 0.316 246 W C 2.319 178.853 176.519 0.024 0.000 1.215 246 W CA 0.736 58.093 57.345 0.021 0.000 1.278 246 W CB -0.399 29.076 29.460 0.024 0.000 1.154 246 W HN 0.002 nan 8.180 nan 0.000 0.486 247 I N 0.059 120.792 120.570 0.272 0.000 2.179 247 I HA -0.301 3.869 4.170 0.000 0.000 0.242 247 I C 2.403 178.590 176.117 0.116 0.000 1.088 247 I CA 1.358 62.760 61.300 0.170 0.000 1.357 247 I CB -0.631 37.445 38.000 0.127 0.000 1.051 247 I HN -0.109 nan 8.210 nan 0.000 0.409 248 K N 1.172 121.623 120.400 0.086 0.000 2.103 248 K HA -0.187 4.133 4.320 0.000 0.000 0.207 248 K C 1.622 178.245 176.600 0.039 0.000 1.048 248 K CA 2.356 58.673 56.287 0.049 0.000 0.930 248 K CB -0.303 32.213 32.500 0.027 0.000 0.716 248 K HN 0.478 nan 8.250 nan 0.000 0.444 249 T N -4.472 110.103 114.554 0.036 0.000 3.087 249 T HA 0.362 4.712 4.350 0.000 0.000 0.283 249 T C 1.257 175.983 174.700 0.043 0.000 0.956 249 T CA -0.579 61.531 62.100 0.017 0.000 0.894 249 T CB 0.238 69.087 68.868 -0.032 0.000 1.160 249 T HN 0.118 nan 8.240 nan 0.000 0.532 250 R N -0.334 120.234 120.500 0.113 0.000 2.555 250 R HA 0.500 4.841 4.340 0.000 0.000 0.312 250 R C -0.342 176.082 176.300 0.207 0.000 0.938 250 R CA -0.157 56.044 56.100 0.169 0.000 1.112 250 R CB 0.748 31.190 30.300 0.236 0.000 1.535 250 R HN 0.277 nan 8.270 nan 0.000 0.525 251 L N 1.356 122.693 121.223 0.189 0.000 2.334 251 L HA 0.314 4.654 4.340 0.000 0.000 0.275 251 L C 0.166 177.100 176.870 0.107 0.000 1.036 251 L CA -0.933 54.001 54.840 0.157 0.000 0.807 251 L CB 1.152 43.309 42.059 0.164 0.000 1.231 251 L HN 0.126 nan 8.230 nan 0.000 0.438 252 N N 1.503 120.256 118.700 0.090 0.000 2.345 252 N HA -0.112 4.628 4.740 0.000 0.000 0.243 252 N C 0.297 175.852 175.510 0.074 0.000 1.246 252 N CA 0.341 53.432 53.050 0.069 0.000 0.863 252 N CB 0.635 39.159 38.487 0.062 0.000 1.096 252 N HN 0.548 nan 8.380 nan 0.000 0.446 253 N N 1.836 120.571 118.700 0.059 0.000 2.521 253 N HA 0.010 4.750 4.740 0.000 0.000 0.188 253 N C 0.323 175.874 175.510 0.068 0.000 1.146 253 N CA 0.464 53.550 53.050 0.061 0.000 0.893 253 N CB 0.194 38.709 38.487 0.046 0.000 0.975 253 N HN 0.526 nan 8.380 nan 0.000 0.451 254 K N -0.162 120.282 120.400 0.072 0.000 2.505 254 K HA 0.145 4.465 4.320 0.000 0.000 0.192 254 K C -0.461 176.226 176.600 0.144 0.000 1.025 254 K CA 0.161 56.500 56.287 0.088 0.000 1.086 254 K CB 0.594 33.138 32.500 0.072 0.000 0.840 254 K HN -0.039 nan 8.250 nan 0.000 0.514 255 V N 2.151 122.146 119.914 0.135 0.000 2.347 255 V HA 0.183 4.304 4.120 0.000 0.000 0.280 255 V C -0.275 175.899 176.094 0.133 0.000 1.021 255 V CA -0.816 61.569 62.300 0.143 0.000 0.847 255 V CB 1.354 33.244 31.823 0.112 0.000 0.990 255 V HN 0.101 nan 8.190 nan 0.000 0.444 256 D N 3.237 123.725 120.400 0.147 0.000 2.449 256 D HA 0.701 5.341 4.640 0.000 0.000 0.250 256 D C -0.947 175.362 176.300 0.015 0.000 1.050 256 D CA -0.468 53.593 54.000 0.101 0.000 1.024 256 D CB 3.059 43.965 40.800 0.177 0.000 1.218 256 D HN 0.337 nan 8.370 nan 0.000 0.566 257 L N 0.304 121.529 121.223 0.004 0.000 2.401 257 L HA 0.451 4.791 4.340 0.000 0.000 0.266 257 L C -1.573 175.277 176.870 -0.033 0.000 0.991 257 L CA -0.652 54.178 54.840 -0.017 0.000 0.818 257 L CB 2.125 44.194 42.059 0.018 0.000 1.321 257 L HN 0.126 nan 8.230 nan 0.000 0.413 258 V N 5.050 124.932 119.914 -0.053 0.000 2.409 258 V HA 0.590 4.711 4.120 0.000 0.000 0.291 258 V C -0.466 175.611 176.094 -0.028 0.000 1.020 258 V CA -0.667 61.607 62.300 -0.043 0.000 0.848 258 V CB 1.531 33.313 31.823 -0.068 0.000 0.990 258 V HN 0.821 nan 8.190 nan 0.000 0.430 259 K N 3.795 124.186 120.400 -0.015 0.000 2.340 259 K HA 0.892 5.212 4.320 0.000 0.000 0.244 259 K C -0.167 176.424 176.600 -0.014 0.000 0.973 259 K CA -0.677 55.600 56.287 -0.015 0.000 0.828 259 K CB 2.386 34.883 32.500 -0.005 0.000 1.226 259 K HN 0.601 nan 8.250 nan 0.000 0.437 260 A N 1.665 124.470 122.820 -0.025 0.000 2.586 260 A HA -0.041 4.280 4.320 0.000 0.000 0.231 260 A C 0.254 177.833 177.584 -0.010 0.000 1.055 260 A CA 0.481 52.504 52.037 -0.025 0.000 0.756 260 A CB -0.591 18.381 19.000 -0.047 0.000 0.988 260 A HN 0.970 nan 8.150 nan 0.000 0.509 261 N N 1.050 119.747 118.700 -0.004 0.000 2.223 261 N HA 0.279 5.019 4.740 0.000 0.000 0.258 261 N C 0.961 176.474 175.510 0.005 0.000 1.251 261 N CA 0.508 53.560 53.050 0.003 0.000 0.894 261 N CB 0.116 38.606 38.487 0.006 0.000 1.204 261 N HN 0.657 nan 8.380 nan 0.000 0.398 262 K N -1.088 119.317 120.400 0.008 0.000 2.410 262 K HA 0.313 4.633 4.320 0.000 0.000 0.204 262 K C 1.870 178.478 176.600 0.014 0.000 1.268 262 K CA -0.018 56.276 56.287 0.012 0.000 0.896 262 K CB -0.056 32.451 32.500 0.012 0.000 1.401 262 K HN 0.261 nan 8.250 nan 0.000 0.479 263 L N 1.014 122.243 121.223 0.010 0.000 2.046 263 L HA -0.047 4.293 4.340 0.000 0.000 0.208 263 L C 0.781 177.655 176.870 0.008 0.000 1.077 263 L CA 1.096 55.941 54.840 0.009 0.000 0.747 263 L CB -0.263 41.799 42.059 0.004 0.000 0.896 263 L HN 0.193 nan 8.230 nan 0.000 0.432 264 N N -0.549 118.152 118.700 0.003 0.000 2.569 264 N HA 0.444 5.184 4.740 0.000 0.000 0.254 264 N C -0.149 175.354 175.510 -0.011 0.000 1.004 264 N CA -0.085 52.963 53.050 -0.002 0.000 0.904 264 N CB 1.248 39.727 38.487 -0.013 0.000 1.165 264 N HN 0.076 nan 8.380 nan 0.000 0.513 265 A N 2.382 125.197 122.820 -0.009 0.000 2.574 265 A HA 0.104 4.424 4.320 0.000 0.000 0.283 265 A C 0.126 177.629 177.584 -0.135 0.000 1.270 265 A CA -0.340 51.664 52.037 -0.055 0.000 0.945 265 A CB -0.037 18.949 19.000 -0.023 0.000 1.127 265 A HN 0.652 nan 8.150 nan 0.000 0.522 266 D N 0.739 121.097 120.400 -0.070 0.000 2.425 266 D HA 0.151 4.791 4.640 0.000 0.000 0.247 266 D C -1.495 174.711 176.300 -0.155 0.000 1.147 266 D CA -1.694 52.257 54.000 -0.081 0.000 0.879 266 D CB 1.237 42.042 40.800 0.009 0.000 1.179 266 D HN 0.004 nan 8.370 nan 0.000 0.456 267 P HA -0.192 nan 4.420 nan 0.000 0.215 267 P C 0.983 178.249 177.300 -0.057 0.000 1.163 267 P CA 2.418 65.421 63.100 -0.162 0.000 0.894 267 P CB -0.006 31.612 31.700 -0.137 0.000 0.791 268 A N -0.446 122.364 122.820 -0.017 0.000 1.940 268 A HA -0.242 4.078 4.320 0.000 0.000 0.219 268 A C 2.506 180.119 177.584 0.049 0.000 1.176 268 A CA 2.427 54.480 52.037 0.026 0.000 0.631 268 A CB -1.717 17.303 19.000 0.033 0.000 0.814 268 A HN 0.305 nan 8.150 nan 0.000 0.446 269 S N -0.436 115.273 115.700 0.015 0.000 2.368 269 S HA -0.127 4.343 4.470 0.000 0.000 0.224 269 S C 1.883 176.521 174.600 0.063 0.000 1.029 269 S CA 1.660 59.877 58.200 0.029 0.000 0.988 269 S CB -0.681 62.510 63.200 -0.016 0.000 0.838 269 S HN 0.336 nan 8.310 nan 0.000 0.462 270 V N 1.800 121.722 119.914 0.013 0.000 2.287 270 V HA -0.141 3.979 4.120 0.000 0.000 0.248 270 V C 2.639 178.745 176.094 0.018 0.000 1.053 270 V CA 1.874 64.177 62.300 0.004 0.000 1.027 270 V CB -0.959 30.842 31.823 -0.037 0.000 0.646 270 V HN 0.477 nan 8.190 nan 0.000 0.447 271 V N -0.688 119.239 119.914 0.023 0.000 2.343 271 V HA -0.281 3.839 4.120 0.000 0.000 0.247 271 V C 2.147 178.261 176.094 0.035 0.000 1.051 271 V CA 2.412 64.719 62.300 0.013 0.000 1.036 271 V CB -0.787 31.045 31.823 0.014 0.000 0.654 271 V HN 0.527 nan 8.190 nan 0.000 0.451 272 F N 1.566 121.493 119.950 -0.037 0.000 2.069 272 F HA -0.248 4.279 4.527 0.000 0.000 0.298 272 F C 2.195 177.977 175.800 -0.031 0.000 1.113 272 F CA 2.322 60.304 58.000 -0.030 0.000 1.214 272 F CB -0.320 38.667 39.000 -0.022 0.000 0.978 272 F HN 0.217 nan 8.300 nan 0.000 0.474 273 D N 0.201 120.713 120.400 0.187 0.000 2.149 273 D HA -0.172 4.468 4.640 0.000 0.000 0.198 273 D C 2.256 178.533 176.300 -0.038 0.000 0.990 273 D CA 1.397 55.445 54.000 0.079 0.000 0.839 273 D CB -0.585 40.258 40.800 0.071 0.000 0.948 273 D HN 0.385 nan 8.370 nan 0.000 0.460 274 A N 0.473 123.256 122.820 -0.063 0.000 1.897 274 A HA -0.103 4.217 4.320 0.000 0.000 0.215 274 A C 2.179 179.671 177.584 -0.153 0.000 1.181 274 A CA 0.626 52.592 52.037 -0.117 0.000 0.620 274 A CB -0.411 18.522 19.000 -0.111 0.000 0.821 274 A HN 0.096 nan 8.150 nan 0.000 0.443 275 I N -0.037 120.431 120.570 -0.170 0.000 2.090 275 I HA -0.236 3.934 4.170 0.000 0.000 0.236 275 I C 2.390 178.389 176.117 -0.195 0.000 1.064 275 I CA 2.049 63.233 61.300 -0.192 0.000 1.324 275 I CB -1.077 36.781 38.000 -0.237 0.000 1.044 275 I HN 0.464 nan 8.210 nan 0.000 0.399 276 K N 1.196 121.425 120.400 -0.285 0.000 2.023 276 K HA -0.335 3.985 4.320 0.000 0.000 0.227 276 K C 2.236 178.783 176.600 -0.087 0.000 1.054 276 K CA 2.850 59.014 56.287 -0.205 0.000 0.977 276 K CB -0.346 32.029 32.500 -0.210 0.000 0.733 276 K HN 0.110 nan 8.250 nan 0.000 0.451 277 K N -0.360 120.001 120.400 -0.064 0.000 2.063 277 K HA -0.190 4.130 4.320 0.000 0.000 0.208 277 K C 2.005 178.640 176.600 0.059 0.000 1.048 277 K CA 1.468 57.754 56.287 -0.003 0.000 0.928 277 K CB -0.262 32.219 32.500 -0.032 0.000 0.713 277 K HN 0.361 nan 8.250 nan 0.000 0.442 278 A N 1.488 124.286 122.820 -0.036 0.000 1.902 278 A HA -0.165 4.155 4.320 0.000 0.000 0.217 278 A C 2.007 179.674 177.584 0.138 0.000 1.181 278 A CA 1.434 53.502 52.037 0.053 0.000 0.623 278 A CB -0.338 18.604 19.000 -0.097 0.000 0.818 278 A HN 0.169 nan 8.150 nan 0.000 0.443 279 K N -0.178 120.240 120.400 0.030 0.000 1.973 279 K HA -0.102 4.219 4.320 0.000 0.000 0.210 279 K C 1.894 178.512 176.600 0.030 0.000 1.045 279 K CA 1.645 57.940 56.287 0.013 0.000 0.937 279 K CB -0.664 31.817 32.500 -0.032 0.000 0.721 279 K HN 0.654 nan 8.250 nan 0.000 0.438 280 E N 0.706 120.921 120.200 0.025 0.000 2.147 280 E HA -0.219 4.131 4.350 0.000 0.000 0.199 280 E C 1.279 177.902 176.600 0.039 0.000 1.005 280 E CA 1.312 57.728 56.400 0.027 0.000 0.810 280 E CB 0.033 29.748 29.700 0.024 0.000 0.736 280 E HN 0.356 nan 8.360 nan 0.000 0.460 281 Q N -0.103 119.748 119.800 0.085 0.000 2.172 281 Q HA 0.134 4.474 4.340 0.000 0.000 0.217 281 Q C -0.686 175.265 176.000 -0.081 0.000 0.832 281 Q CA -0.294 55.523 55.803 0.023 0.000 1.010 281 Q CB 0.683 29.465 28.738 0.073 0.000 1.133 281 Q HN 0.151 nan 8.270 nan 0.000 0.489 282 N N 0.704 119.402 118.700 -0.004 0.000 2.714 282 N HA -0.212 4.529 4.740 0.000 0.000 0.253 282 N C -1.355 174.107 175.510 -0.079 0.000 1.024 282 N CA 0.921 53.952 53.050 -0.032 0.000 0.726 282 N CB -1.294 37.162 38.487 -0.052 0.000 0.908 282 N HN 0.359 nan 8.380 nan 0.000 0.542 283 Y N 0.473 120.765 120.300 -0.014 0.000 2.336 283 Y HA 0.066 4.616 4.550 0.000 0.000 0.331 283 Y C 1.922 177.806 175.900 -0.026 0.000 1.211 283 Y CA -0.055 58.041 58.100 -0.008 0.000 1.346 283 Y CB 0.622 39.068 38.460 -0.024 0.000 1.271 283 Y HN 0.060 nan 8.280 nan 0.000 0.538 284 D N 1.299 121.792 120.400 0.154 0.000 2.240 284 D HA 0.013 4.653 4.640 0.000 0.000 0.206 284 D C -0.410 175.830 176.300 -0.100 0.000 0.963 284 D CA 1.004 55.032 54.000 0.046 0.000 0.863 284 D CB 0.519 41.461 40.800 0.236 0.000 0.973 284 D HN 0.187 nan 8.370 nan 0.000 0.501 285 L N 1.014 122.230 121.223 -0.012 0.000 2.470 285 L HA 0.370 4.710 4.340 0.000 0.000 0.268 285 L C -1.810 174.976 176.870 -0.141 0.000 0.964 285 L CA -0.908 53.824 54.840 -0.181 0.000 0.839 285 L CB 2.201 44.136 42.059 -0.207 0.000 1.276 285 L HN -0.250 nan 8.230 nan 0.000 0.403 286 L N 5.715 126.810 121.223 -0.214 0.000 2.287 286 L HA 0.617 4.957 4.340 0.000 0.000 0.287 286 L C -1.467 175.296 176.870 -0.179 0.000 1.022 286 L CA -0.093 54.636 54.840 -0.186 0.000 0.814 286 L CB 1.223 43.187 42.059 -0.159 0.000 1.217 286 L HN 0.604 nan 8.230 nan 0.000 0.420 287 L N 6.760 127.907 121.223 -0.126 0.000 2.287 287 L HA 0.517 4.857 4.340 0.000 0.000 0.287 287 L C -0.611 176.231 176.870 -0.045 0.000 1.022 287 L CA -0.305 54.499 54.840 -0.060 0.000 0.814 287 L CB 1.379 43.417 42.059 -0.034 0.000 1.217 287 L HN 0.557 nan 8.230 nan 0.000 0.420 288 I N 2.554 123.113 120.570 -0.019 0.000 2.362 288 I HA 0.182 4.352 4.170 0.000 0.000 0.289 288 I C -0.299 175.808 176.117 -0.015 0.000 0.994 288 I CA -0.518 60.767 61.300 -0.024 0.000 1.158 288 I CB 1.730 39.716 38.000 -0.022 0.000 1.315 288 I HN 0.467 nan 8.210 nan 0.000 0.451 289 D N 6.184 126.570 120.400 -0.023 0.000 2.402 289 D HA 0.091 4.731 4.640 0.000 0.000 0.235 289 D C 0.431 176.723 176.300 -0.014 0.000 1.226 289 D CA -0.069 53.919 54.000 -0.020 0.000 0.918 289 D CB 0.646 41.435 40.800 -0.019 0.000 1.043 289 D HN 0.605 nan 8.370 nan 0.000 0.506 290 T N 0.493 115.045 114.554 -0.003 0.000 2.748 290 T HA 0.557 4.907 4.350 0.000 0.000 0.304 290 T C 0.426 175.144 174.700 0.029 0.000 1.041 290 T CA -0.836 61.273 62.100 0.015 0.000 1.033 290 T CB 1.234 70.124 68.868 0.037 0.000 0.995 290 T HN 0.316 nan 8.240 nan 0.000 0.536 291 A N -0.102 122.743 122.820 0.042 0.000 2.299 291 A HA 0.932 5.252 4.320 0.000 0.000 0.332 291 A C 0.638 178.294 177.584 0.119 0.000 1.131 291 A CA -0.224 51.853 52.037 0.067 0.000 0.844 291 A CB 0.608 19.630 19.000 0.036 0.000 1.251 291 A HN 2.266 nan 8.150 nan 0.000 0.486 292 G N 0.265 109.155 108.800 0.150 0.000 2.484 292 G HA2 0.334 4.295 3.960 0.000 0.000 0.685 292 G HA3 0.334 4.295 3.960 0.000 0.000 0.685 292 G C -1.295 173.688 174.900 0.138 0.000 1.294 292 G CA -1.040 44.141 45.100 0.134 0.000 0.879 292 G HN 0.847 nan 8.290 nan 0.000 0.646 293 R N 0.306 120.849 120.500 0.072 0.000 2.854 293 R HA 0.619 4.959 4.340 0.000 0.000 0.271 293 R C 1.292 177.547 176.300 -0.075 0.000 0.994 293 R CA -1.076 55.053 56.100 0.048 0.000 0.945 293 R CB 1.276 31.599 30.300 0.039 0.000 1.194 293 R HN 0.421 nan 8.270 nan 0.000 0.476 294 L N 1.276 122.422 121.223 -0.128 0.000 2.156 294 L HA -0.175 4.166 4.340 0.000 0.000 0.208 294 L C 1.763 178.557 176.870 -0.127 0.000 1.095 294 L CA 1.031 55.729 54.840 -0.237 0.000 0.770 294 L CB -0.172 41.749 42.059 -0.230 0.000 0.914 294 L HN 0.483 nan 8.230 nan 0.000 0.439 295 Q N 0.176 119.937 119.800 -0.065 0.000 2.188 295 Q HA -0.234 4.106 4.340 0.000 0.000 0.217 295 Q C 0.606 176.575 176.000 -0.052 0.000 1.018 295 Q CA 1.567 57.343 55.803 -0.043 0.000 0.910 295 Q CB -0.275 28.450 28.738 -0.022 0.000 0.979 295 Q HN 0.294 nan 8.270 nan 0.000 0.413 296 N N -0.756 117.910 118.700 -0.057 0.000 2.762 296 N HA 0.122 4.862 4.740 0.000 0.000 0.252 296 N C -0.431 175.040 175.510 -0.066 0.000 1.269 296 N CA -0.070 52.949 53.050 -0.053 0.000 0.799 296 N CB 0.767 39.230 38.487 -0.039 0.000 1.173 296 N HN 0.116 nan 8.380 nan 0.000 0.516 297 K N -0.307 120.042 120.400 -0.085 0.000 2.147 297 K HA -0.048 4.273 4.320 0.000 0.000 0.205 297 K C 1.402 177.962 176.600 -0.066 0.000 1.049 297 K CA 1.181 57.407 56.287 -0.102 0.000 0.936 297 K CB 0.226 32.657 32.500 -0.115 0.000 0.722 297 K HN 0.233 nan 8.250 nan 0.000 0.446 298 T N 1.643 116.169 114.554 -0.048 0.000 2.759 298 T HA -0.116 4.234 4.350 0.000 0.000 0.269 298 T C 1.353 176.040 174.700 -0.022 0.000 1.042 298 T CA 1.694 63.775 62.100 -0.032 0.000 1.140 298 T CB -0.245 68.607 68.868 -0.026 0.000 0.864 298 T HN 0.281 nan 8.240 nan 0.000 0.455 299 N N 1.265 119.952 118.700 -0.022 0.000 2.109 299 N HA 0.023 4.763 4.740 0.000 0.000 0.188 299 N C 1.618 177.135 175.510 0.011 0.000 1.034 299 N CA 0.429 53.477 53.050 -0.003 0.000 0.846 299 N CB -0.868 37.614 38.487 -0.007 0.000 1.010 299 N HN 0.178 nan 8.380 nan 0.000 0.425 300 L N 0.639 121.857 121.223 -0.009 0.000 2.013 300 L HA -0.039 4.301 4.340 0.000 0.000 0.212 300 L C 2.155 179.029 176.870 0.008 0.000 1.073 300 L CA 1.616 56.455 54.840 -0.001 0.000 0.753 300 L CB -0.624 41.392 42.059 -0.071 0.000 0.890 300 L HN 0.189 nan 8.230 nan 0.000 0.432 301 M N -1.375 118.216 119.600 -0.015 0.000 2.117 301 M HA -0.194 4.286 4.480 0.000 0.000 0.262 301 M C 2.144 178.449 176.300 0.008 0.000 1.065 301 M CA 1.924 57.220 55.300 -0.006 0.000 1.114 301 M CB -0.205 32.383 32.600 -0.020 0.000 1.361 301 M HN 0.454 nan 8.290 nan 0.000 0.408 302 A N -0.232 122.594 122.820 0.009 0.000 1.873 302 A HA -0.151 4.169 4.320 0.000 0.000 0.215 302 A C 1.965 179.567 177.584 0.031 0.000 1.186 302 A CA 1.530 53.578 52.037 0.018 0.000 0.616 302 A CB -0.648 18.362 19.000 0.016 0.000 0.823 302 A HN 0.437 nan 8.150 nan 0.000 0.442 303 E N 0.076 120.303 120.200 0.045 0.000 2.077 303 E HA -0.151 4.199 4.350 0.000 0.000 0.193 303 E C 2.068 178.695 176.600 0.045 0.000 0.989 303 E CA 1.057 57.491 56.400 0.058 0.000 0.800 303 E CB -0.443 29.306 29.700 0.083 0.000 0.746 303 E HN 0.662 nan 8.360 nan 0.000 0.452 304 L N 0.660 121.909 121.223 0.043 0.000 2.093 304 L HA -0.185 4.155 4.340 0.000 0.000 0.208 304 L C 2.544 179.429 176.870 0.024 0.000 1.085 304 L CA 1.051 55.913 54.840 0.037 0.000 0.755 304 L CB -0.244 41.843 42.059 0.046 0.000 0.904 304 L HN 0.059 nan 8.230 nan 0.000 0.435 305 E N 0.672 120.885 120.200 0.021 0.000 2.072 305 E HA -0.191 4.159 4.350 0.000 0.000 0.191 305 E C 2.083 178.695 176.600 0.019 0.000 0.985 305 E CA 1.322 57.731 56.400 0.015 0.000 0.801 305 E CB 0.039 29.746 29.700 0.011 0.000 0.750 305 E HN 0.206 nan 8.360 nan 0.000 0.452 306 K N -0.313 120.102 120.400 0.025 0.000 2.089 306 K HA -0.196 4.124 4.320 0.000 0.000 0.210 306 K C 2.263 178.883 176.600 0.033 0.000 1.048 306 K CA 1.835 58.140 56.287 0.030 0.000 0.926 306 K CB -0.254 32.267 32.500 0.035 0.000 0.714 306 K HN 0.276 nan 8.250 nan 0.000 0.448 307 M N 0.650 120.266 119.600 0.027 0.000 2.175 307 M HA -0.143 4.337 4.480 0.000 0.000 0.264 307 M C 1.651 177.956 176.300 0.008 0.000 1.063 307 M CA 1.202 56.514 55.300 0.021 0.000 1.119 307 M CB -0.209 32.400 32.600 0.014 0.000 1.377 307 M HN 0.124 nan 8.290 nan 0.000 0.415 308 N N 0.861 119.563 118.700 0.004 0.000 2.039 308 N HA -0.146 4.594 4.740 0.000 0.000 0.193 308 N C 1.495 177.001 175.510 -0.006 0.000 1.044 308 N CA 1.438 54.483 53.050 -0.010 0.000 0.847 308 N CB -0.465 38.017 38.487 -0.008 0.000 1.030 308 N HN 0.245 nan 8.380 nan 0.000 0.422 309 K N 0.814 121.219 120.400 0.009 0.000 2.052 309 K HA -0.133 4.187 4.320 0.000 0.000 0.215 309 K C 2.124 178.742 176.600 0.030 0.000 1.053 309 K CA 1.320 57.618 56.287 0.019 0.000 0.934 309 K CB -0.355 32.162 32.500 0.029 0.000 0.717 309 K HN 0.193 nan 8.250 nan 0.000 0.450 310 I N 0.924 121.522 120.570 0.047 0.000 2.226 310 I HA -0.261 3.909 4.170 0.000 0.000 0.245 310 I C 2.298 178.412 176.117 -0.006 0.000 1.100 310 I CA 1.317 62.661 61.300 0.073 0.000 1.374 310 I CB -0.415 37.659 38.000 0.123 0.000 1.057 310 I HN 0.250 nan 8.210 nan 0.000 0.413 311 I N -1.791 118.761 120.570 -0.029 0.000 2.716 311 I HA -0.151 4.019 4.170 0.000 0.000 0.259 311 I C 2.082 178.160 176.117 -0.065 0.000 1.172 311 I CA 1.089 62.348 61.300 -0.068 0.000 1.478 311 I CB -0.521 37.431 38.000 -0.080 0.000 1.104 311 I HN 0.195 nan 8.210 nan 0.000 0.439 312 Q N 0.733 120.506 119.800 -0.045 0.000 2.472 312 Q HA 0.015 4.355 4.340 0.000 0.000 0.208 312 Q C 1.384 177.370 176.000 -0.023 0.000 0.958 312 Q CA 0.409 56.188 55.803 -0.038 0.000 0.932 312 Q CB 0.143 28.864 28.738 -0.028 0.000 1.007 312 Q HN 0.543 nan 8.270 nan 0.000 0.508 313 Q N -0.546 119.242 119.800 -0.021 0.000 2.282 313 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 313 Q C 0.684 176.664 176.000 -0.033 0.000 0.915 313 Q CA 0.342 56.138 55.803 -0.013 0.000 0.949 313 Q CB 1.161 29.906 28.738 0.012 0.000 1.035 313 Q HN 0.210 nan 8.270 nan 0.000 0.484 314 V N -1.144 118.744 119.914 -0.043 0.000 3.119 314 V HA 0.120 4.240 4.120 0.000 0.000 0.245 314 V C -0.159 175.918 176.094 -0.029 0.000 1.598 314 V CA 0.224 62.495 62.300 -0.048 0.000 1.116 314 V CB 1.356 33.130 31.823 -0.082 0.000 0.981 314 V HN 0.047 nan 8.190 nan 0.000 0.430 315 E N 0.546 120.730 120.200 -0.026 0.000 2.621 315 E HA 0.305 4.655 4.350 0.000 0.000 0.263 315 E C 0.037 176.627 176.600 -0.016 0.000 1.033 315 E CA -0.194 56.207 56.400 0.002 0.000 0.778 315 E CB 1.846 31.567 29.700 0.034 0.000 1.426 315 E HN 0.192 nan 8.360 nan 0.000 0.394 316 K N 0.540 120.939 120.400 -0.001 0.000 2.074 316 K HA -0.169 4.151 4.320 0.000 0.000 0.209 316 K C 1.853 178.446 176.600 -0.012 0.000 1.048 316 K CA 2.021 58.304 56.287 -0.007 0.000 0.926 316 K CB 0.113 32.616 32.500 0.005 0.000 0.713 316 K HN 0.309 nan 8.250 nan 0.000 0.444 317 S N 0.282 115.996 115.700 0.023 0.000 2.474 317 S HA -0.004 4.467 4.470 0.000 0.000 0.235 317 S C 0.864 175.396 174.600 -0.113 0.000 0.997 317 S CA 0.353 58.580 58.200 0.044 0.000 0.949 317 S CB -0.224 63.079 63.200 0.171 0.000 0.766 317 S HN 0.279 nan 8.310 nan 0.000 0.517 318 A N 3.255 125.888 122.820 -0.312 0.000 2.386 318 A HA 0.572 4.892 4.320 0.000 0.000 0.248 318 A C -2.324 175.107 177.584 -0.256 0.000 1.082 318 A CA -1.675 50.012 52.037 -0.584 0.000 0.789 318 A CB -0.135 18.556 19.000 -0.515 0.000 1.025 318 A HN 0.323 nan 8.150 nan 0.000 0.490 319 P HA 0.163 nan 4.420 nan 0.000 0.275 319 P C 0.012 177.165 177.300 -0.244 0.000 1.227 319 P CA 0.004 62.956 63.100 -0.247 0.000 0.781 319 P CB 0.410 32.059 31.700 -0.084 0.000 0.906 320 H N -0.014 119.120 119.070 0.106 0.000 2.502 320 H HA 0.142 4.698 4.556 0.000 0.000 0.283 320 H C 0.238 175.571 175.328 0.009 0.000 1.015 320 H CA 1.117 57.230 56.048 0.108 0.000 1.298 320 H CB 0.446 30.338 29.762 0.217 0.000 1.411 320 H HN 0.439 nan 8.280 nan 0.000 0.556 321 E N 0.025 120.249 120.200 0.040 0.000 2.335 321 E HA 0.346 4.696 4.350 0.000 0.000 0.280 321 E C -1.402 175.134 176.600 -0.107 0.000 0.918 321 E CA -0.581 55.681 56.400 -0.230 0.000 0.765 321 E CB 2.823 31.965 29.700 -0.930 0.000 1.218 321 E HN -0.222 nan 8.360 nan 0.000 0.425 322 V N 4.774 124.619 119.914 -0.115 0.000 2.340 322 V HA 0.398 4.518 4.120 0.000 0.000 0.277 322 V C -0.623 175.405 176.094 -0.110 0.000 1.017 322 V CA -0.548 61.707 62.300 -0.076 0.000 0.820 322 V CB 0.728 32.524 31.823 -0.044 0.000 1.028 322 V HN 0.501 nan 8.190 nan 0.000 0.436 323 L N 5.384 126.533 121.223 -0.123 0.000 2.272 323 L HA 0.535 4.875 4.340 0.000 0.000 0.289 323 L C -0.368 176.403 176.870 -0.166 0.000 1.032 323 L CA -0.669 54.080 54.840 -0.151 0.000 0.810 323 L CB 1.512 43.474 42.059 -0.162 0.000 1.205 323 L HN 0.413 nan 8.230 nan 0.000 0.422 324 L N 5.129 126.240 121.223 -0.185 0.000 2.278 324 L HA 0.346 4.686 4.340 0.000 0.000 0.287 324 L C -0.217 176.525 176.870 -0.214 0.000 1.072 324 L CA 0.079 54.775 54.840 -0.241 0.000 0.819 324 L CB 1.294 43.227 42.059 -0.210 0.000 1.176 324 L HN 0.271 nan 8.230 nan 0.000 0.435 325 V N 7.426 127.202 119.914 -0.229 0.000 2.461 325 V HA 0.346 4.466 4.120 0.000 0.000 0.275 325 V C 0.348 176.352 176.094 -0.151 0.000 1.047 325 V CA -0.126 62.073 62.300 -0.168 0.000 0.955 325 V CB 0.915 32.652 31.823 -0.143 0.000 0.988 325 V HN 0.594 nan 8.190 nan 0.000 0.471 326 I N 3.958 124.457 120.570 -0.118 0.000 2.447 326 I HA 0.336 4.506 4.170 0.000 0.000 0.287 326 I C -0.552 175.529 176.117 -0.060 0.000 1.023 326 I CA -0.623 60.625 61.300 -0.086 0.000 1.083 326 I CB 2.011 39.958 38.000 -0.089 0.000 1.245 326 I HN 0.487 nan 8.210 nan 0.000 0.434 327 D N 5.271 125.649 120.400 -0.037 0.000 2.325 327 D HA 0.257 4.898 4.640 0.000 0.000 0.251 327 D C 0.922 177.216 176.300 -0.010 0.000 1.196 327 D CA -0.068 53.921 54.000 -0.018 0.000 0.866 327 D CB 1.933 42.729 40.800 -0.006 0.000 1.101 327 D HN 0.669 nan 8.370 nan 0.000 0.476 328 A N 3.114 125.932 122.820 -0.003 0.000 2.019 328 A HA -0.155 4.165 4.320 0.000 0.000 0.219 328 A C 1.983 179.577 177.584 0.017 0.000 1.164 328 A CA 1.915 53.958 52.037 0.010 0.000 0.644 328 A CB -0.747 18.270 19.000 0.028 0.000 0.805 328 A HN 0.694 nan 8.150 nan 0.000 0.449 329 T N -2.459 112.105 114.554 0.016 0.000 3.072 329 T HA -0.089 4.261 4.350 0.000 0.000 0.266 329 T C 1.539 176.248 174.700 0.015 0.000 1.127 329 T CA 1.736 63.847 62.100 0.019 0.000 1.107 329 T CB -0.964 67.915 68.868 0.020 0.000 0.910 329 T HN 0.591 nan 8.240 nan 0.000 0.513 330 T N -1.889 112.671 114.554 0.010 0.000 3.088 330 T HA 0.445 4.795 4.350 0.000 0.000 0.259 330 T C 1.616 176.321 174.700 0.008 0.000 1.122 330 T CA 0.342 62.447 62.100 0.010 0.000 1.095 330 T CB -0.858 68.015 68.868 0.008 0.000 0.930 330 T HN 0.956 nan 8.240 nan 0.000 0.508 331 G N 1.422 110.227 108.800 0.008 0.000 2.575 331 G HA2 -0.369 3.592 3.960 0.000 0.000 0.267 331 G HA3 -0.369 3.592 3.960 0.000 0.000 0.267 331 G C 0.501 175.402 174.900 0.002 0.000 1.264 331 G CA 0.444 45.549 45.100 0.008 0.000 0.935 331 G HN 0.432 nan 8.290 nan 0.000 0.568 332 Q N -0.419 119.381 119.800 0.001 0.000 2.167 332 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 332 Q C 2.573 178.571 176.000 -0.003 0.000 0.970 332 Q CA 1.496 57.297 55.803 -0.004 0.000 0.855 332 Q CB -0.216 28.520 28.738 -0.004 0.000 0.911 332 Q HN 0.586 nan 8.270 nan 0.000 0.438 333 N N -0.420 118.280 118.700 0.001 0.000 2.142 333 N HA -0.105 4.635 4.740 0.000 0.000 0.186 333 N C 1.707 177.221 175.510 0.007 0.000 1.023 333 N CA 1.347 54.399 53.050 0.004 0.000 0.852 333 N CB -0.305 38.186 38.487 0.006 0.000 0.998 333 N HN 0.295 nan 8.380 nan 0.000 0.424 334 G N 0.853 109.657 108.800 0.007 0.000 2.443 334 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 334 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 334 G C 1.740 176.643 174.900 0.005 0.000 1.131 334 G CA 0.373 45.479 45.100 0.009 0.000 0.775 334 G HN 0.142 nan 8.290 nan 0.000 0.547 335 V N 1.175 121.085 119.914 -0.005 0.000 2.323 335 V HA -0.109 4.011 4.120 0.000 0.000 0.244 335 V C 2.763 178.853 176.094 -0.006 0.000 1.041 335 V CA 1.306 63.597 62.300 -0.015 0.000 1.025 335 V CB -0.381 31.426 31.823 -0.026 0.000 0.656 335 V HN 0.383 nan 8.190 nan 0.000 0.451 336 I N -0.001 120.567 120.570 -0.003 0.000 2.151 336 I HA -0.370 3.800 4.170 0.000 0.000 0.243 336 I C 2.690 178.814 176.117 0.012 0.000 1.080 336 I CA 2.214 63.513 61.300 -0.000 0.000 1.339 336 I CB -0.495 37.504 38.000 -0.002 0.000 1.039 336 I HN 0.403 nan 8.210 nan 0.000 0.409 337 Q N 1.121 120.934 119.800 0.022 0.000 2.135 337 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 337 Q C 2.297 178.348 176.000 0.084 0.000 0.981 337 Q CA 1.912 57.740 55.803 0.042 0.000 0.856 337 Q CB -0.111 28.656 28.738 0.048 0.000 0.902 337 Q HN 0.558 nan 8.270 nan 0.000 0.425 338 A N 0.678 123.544 122.820 0.077 0.000 1.972 338 A HA -0.226 4.094 4.320 0.000 0.000 0.219 338 A C 1.731 179.384 177.584 0.114 0.000 1.169 338 A CA 1.558 53.662 52.037 0.111 0.000 0.635 338 A CB -0.491 18.523 19.000 0.023 0.000 0.810 338 A HN 0.554 nan 8.150 nan 0.000 0.446 339 E N -0.270 119.960 120.200 0.051 0.000 2.097 339 E HA -0.232 4.118 4.350 0.000 0.000 0.196 339 E C 1.952 178.572 176.600 0.033 0.000 1.000 339 E CA 1.480 57.896 56.400 0.027 0.000 0.804 339 E CB -0.177 29.524 29.700 0.002 0.000 0.740 339 E HN 0.732 nan 8.360 nan 0.000 0.454 340 E N -0.262 119.951 120.200 0.022 0.000 2.118 340 E HA -0.207 4.143 4.350 0.000 0.000 0.195 340 E C 1.810 178.370 176.600 -0.066 0.000 0.992 340 E CA 0.851 57.231 56.400 -0.033 0.000 0.804 340 E CB -0.152 29.511 29.700 -0.063 0.000 0.741 340 E HN 0.244 nan 8.360 nan 0.000 0.458 341 F N 1.042 120.977 119.950 -0.026 0.000 2.102 341 F HA -0.217 4.310 4.527 0.000 0.000 0.298 341 F C 2.810 178.592 175.800 -0.030 0.000 1.105 341 F CA 1.633 59.617 58.000 -0.026 0.000 1.239 341 F CB -0.114 38.868 39.000 -0.029 0.000 0.991 341 F HN 0.008 nan 8.300 nan 0.000 0.474 342 S N -0.629 115.169 115.700 0.164 0.000 2.453 342 S HA -0.139 4.331 4.470 0.000 0.000 0.231 342 S C 1.657 176.278 174.600 0.035 0.000 1.005 342 S CA 0.792 59.039 58.200 0.079 0.000 0.949 342 S CB -0.428 62.790 63.200 0.030 0.000 0.774 342 S HN 0.351 nan 8.310 nan 0.000 0.510 343 K N 0.388 120.798 120.400 0.017 0.000 2.296 343 K HA 0.216 4.537 4.320 0.000 0.000 0.200 343 K C 1.545 178.133 176.600 -0.019 0.000 1.048 343 K CA 0.663 56.945 56.287 -0.009 0.000 0.966 343 K CB -0.006 32.483 32.500 -0.020 0.000 0.754 343 K HN 0.261 nan 8.250 nan 0.000 0.466 344 V N -0.239 119.659 119.914 -0.027 0.000 3.528 344 V HA 0.325 4.446 4.120 0.000 0.000 0.294 344 V C -0.435 175.657 176.094 -0.003 0.000 1.404 344 V CA 0.054 62.328 62.300 -0.043 0.000 1.065 344 V CB 0.702 32.455 31.823 -0.116 0.000 0.904 344 V HN 0.210 nan 8.190 nan 0.000 0.435 345 A N -0.757 122.087 122.820 0.039 0.000 2.527 345 A HA 0.670 4.990 4.320 0.000 0.000 0.293 345 A C -1.249 176.359 177.584 0.040 0.000 1.117 345 A CA -0.564 51.511 52.037 0.064 0.000 0.723 345 A CB 1.147 20.237 19.000 0.151 0.000 1.313 345 A HN 0.145 nan 8.150 nan 0.000 0.411 346 D N 1.815 122.229 120.400 0.024 0.000 2.631 346 D HA 0.293 4.933 4.640 0.000 0.000 0.227 346 D C -0.129 176.168 176.300 -0.005 0.000 1.146 346 D CA 0.225 54.228 54.000 0.005 0.000 1.009 346 D CB 0.481 41.279 40.800 -0.004 0.000 1.057 346 D HN 0.175 nan 8.370 nan 0.000 0.509 347 V N 1.728 121.641 119.914 -0.002 0.000 2.572 347 V HA 0.018 4.138 4.120 0.000 0.000 0.291 347 V C 1.616 177.682 176.094 -0.048 0.000 1.039 347 V CA 0.322 62.606 62.300 -0.027 0.000 1.055 347 V CB 1.376 33.187 31.823 -0.020 0.000 0.969 347 V HN 0.452 nan 8.190 nan 0.000 0.482 348 S N 2.402 118.059 115.700 -0.071 0.000 2.520 348 S HA 0.441 4.911 4.470 0.000 0.000 0.219 348 S C 0.598 175.140 174.600 -0.097 0.000 1.028 348 S CA 0.275 58.430 58.200 -0.075 0.000 0.921 348 S CB 0.783 63.938 63.200 -0.076 0.000 0.844 348 S HN 1.095 nan 8.310 nan 0.000 0.495 349 G N 0.351 109.074 108.800 -0.128 0.000 2.677 349 G HA2 0.659 4.619 3.960 0.000 0.000 0.291 349 G HA3 0.659 4.619 3.960 0.000 0.000 0.291 349 G C -1.764 173.033 174.900 -0.172 0.000 1.435 349 G CA -0.883 44.125 45.100 -0.153 0.000 0.826 349 G HN 0.250 nan 8.290 nan 0.000 0.491 350 I N 0.212 120.659 120.570 -0.205 0.000 2.493 350 I HA 0.461 4.632 4.170 0.000 0.000 0.298 350 I C -0.465 175.523 176.117 -0.213 0.000 0.998 350 I CA -0.907 60.267 61.300 -0.211 0.000 1.137 350 I CB 2.291 40.152 38.000 -0.231 0.000 1.310 350 I HN 0.205 nan 8.210 nan 0.000 0.445 351 I N 6.518 126.980 120.570 -0.181 0.000 2.371 351 I HA 0.208 4.378 4.170 0.000 0.000 0.282 351 I C -0.672 175.361 176.117 -0.140 0.000 1.031 351 I CA -0.627 60.580 61.300 -0.154 0.000 1.180 351 I CB 1.371 39.292 38.000 -0.132 0.000 1.336 351 I HN 0.293 nan 8.210 nan 0.000 0.467 352 L N 8.131 129.268 121.223 -0.143 0.000 2.295 352 L HA 0.327 4.668 4.340 0.000 0.000 0.288 352 L C 0.685 177.522 176.870 -0.056 0.000 1.079 352 L CA 0.358 55.133 54.840 -0.108 0.000 0.830 352 L CB 0.546 42.523 42.059 -0.137 0.000 1.200 352 L HN 0.673 nan 8.230 nan 0.000 0.438 353 T N 0.981 115.508 114.554 -0.045 0.000 2.927 353 T HA 0.433 4.783 4.350 0.000 0.000 0.281 353 T C 0.293 174.992 174.700 -0.002 0.000 0.998 353 T CA -0.627 61.460 62.100 -0.022 0.000 1.019 353 T CB 1.018 69.872 68.868 -0.024 0.000 1.061 353 T HN 0.634 nan 8.240 nan 0.000 0.518 354 K N -0.244 120.162 120.400 0.010 0.000 3.129 354 K HA -0.213 4.107 4.320 0.000 0.000 0.273 354 K C 0.809 177.424 176.600 0.025 0.000 1.123 354 K CA 0.728 57.026 56.287 0.019 0.000 0.800 354 K CB -1.873 30.639 32.500 0.019 0.000 1.238 354 K HN 0.693 nan 8.250 nan 0.000 0.492 355 M N 2.130 121.748 119.600 0.031 0.000 2.213 355 M HA -0.147 4.333 4.480 0.000 0.000 0.263 355 M C 1.648 177.973 176.300 0.041 0.000 1.062 355 M CA 2.385 57.717 55.300 0.053 0.000 1.105 355 M CB -0.058 32.593 32.600 0.085 0.000 1.385 355 M HN 0.304 nan 8.290 nan 0.000 0.417 356 D N -1.728 118.685 120.400 0.023 0.000 2.350 356 D HA -0.086 4.555 4.640 0.000 0.000 0.216 356 D C 1.124 177.436 176.300 0.019 0.000 0.968 356 D CA 1.137 55.145 54.000 0.013 0.000 0.894 356 D CB -0.504 40.297 40.800 0.001 0.000 0.909 356 D HN 0.391 nan 8.370 nan 0.000 0.520 357 S N -0.983 114.732 115.700 0.024 0.000 2.556 357 S HA 0.050 4.521 4.470 0.000 0.000 0.216 357 S C 0.672 175.291 174.600 0.031 0.000 0.970 357 S CA -0.265 57.950 58.200 0.024 0.000 0.912 357 S CB 0.645 63.858 63.200 0.022 0.000 0.790 357 S HN 0.299 nan 8.310 nan 0.000 0.504 358 T N 1.551 116.128 114.554 0.039 0.000 2.855 358 T HA 0.319 4.669 4.350 0.000 0.000 0.281 358 T C 0.883 175.617 174.700 0.057 0.000 1.007 358 T CA -0.509 61.618 62.100 0.045 0.000 1.009 358 T CB 1.279 70.174 68.868 0.046 0.000 0.983 358 T HN 0.116 nan 8.240 nan 0.000 0.455 359 S N 3.108 118.845 115.700 0.062 0.000 2.631 359 S HA 0.222 4.692 4.470 0.000 0.000 0.217 359 S C 0.336 174.972 174.600 0.060 0.000 0.958 359 S CA -0.250 57.998 58.200 0.080 0.000 0.920 359 S CB -0.031 63.224 63.200 0.092 0.000 0.776 359 S HN 0.444 nan 8.310 nan 0.000 0.517 360 K N 2.077 122.504 120.400 0.044 0.000 2.360 360 K HA 0.385 4.705 4.320 0.000 0.000 0.235 360 K C 0.969 177.588 176.600 0.031 0.000 1.077 360 K CA -0.150 56.149 56.287 0.020 0.000 1.035 360 K CB 0.464 32.975 32.500 0.018 0.000 1.623 360 K HN 0.307 nan 8.250 nan 0.000 0.462 361 G N 0.860 109.660 108.800 -0.001 0.000 2.679 361 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 361 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 361 G C 1.185 176.129 174.900 0.073 0.000 1.137 361 G CA 0.423 45.533 45.100 0.016 0.000 0.787 361 G HN 0.572 nan 8.290 nan 0.000 0.534 362 G N 0.772 109.572 108.800 -0.000 0.000 2.744 362 G HA2 -0.032 3.928 3.960 0.000 0.000 0.211 362 G HA3 -0.032 3.928 3.960 0.000 0.000 0.211 362 G C 1.530 176.492 174.900 0.104 0.000 1.143 362 G CA 0.420 45.545 45.100 0.042 0.000 0.788 362 G HN 0.402 nan 8.290 nan 0.000 0.534 363 I N 1.571 122.207 120.570 0.110 0.000 2.185 363 I HA -0.147 4.023 4.170 0.000 0.000 0.246 363 I C 2.686 178.837 176.117 0.056 0.000 1.088 363 I CA 1.946 63.291 61.300 0.074 0.000 1.347 363 I CB -0.206 37.831 38.000 0.063 0.000 1.041 363 I HN 0.105 nan 8.210 nan 0.000 0.415 364 G N 0.097 108.961 108.800 0.107 0.000 2.432 364 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 364 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 364 G C 1.607 176.604 174.900 0.162 0.000 1.135 364 G CA 0.940 46.028 45.100 -0.020 0.000 0.767 364 G HN 0.461 nan 8.290 nan 0.000 0.550 365 L N 0.322 121.668 121.223 0.205 0.000 2.179 365 L HA 0.109 4.449 4.340 0.000 0.000 0.208 365 L C 3.343 180.209 176.870 -0.007 0.000 1.096 365 L CA 0.682 55.601 54.840 0.131 0.000 0.779 365 L CB -0.374 41.787 42.059 0.170 0.000 0.922 365 L HN 0.278 nan 8.230 nan 0.000 0.443 366 A N 0.738 123.561 122.820 0.005 0.000 1.908 366 A HA -0.202 4.118 4.320 0.000 0.000 0.218 366 A C 2.219 179.763 177.584 -0.067 0.000 1.181 366 A CA 1.568 53.588 52.037 -0.028 0.000 0.627 366 A CB -0.648 18.343 19.000 -0.014 0.000 0.818 366 A HN 0.327 nan 8.150 nan 0.000 0.445 367 I N -0.642 119.877 120.570 -0.085 0.000 2.226 367 I HA -0.271 3.899 4.170 0.000 0.000 0.245 367 I C 2.545 178.555 176.117 -0.179 0.000 1.100 367 I CA 1.902 63.125 61.300 -0.128 0.000 1.374 367 I CB -0.163 37.742 38.000 -0.158 0.000 1.057 367 I HN 0.322 nan 8.210 nan 0.000 0.413 368 K N 1.323 121.566 120.400 -0.261 0.000 2.026 368 K HA -0.251 4.070 4.320 0.000 0.000 0.208 368 K C 1.961 178.426 176.600 -0.225 0.000 1.048 368 K CA 1.745 57.816 56.287 -0.361 0.000 0.929 368 K CB -0.251 31.843 32.500 -0.677 0.000 0.713 368 K HN 0.086 nan 8.250 nan 0.000 0.439 369 E N 0.347 120.448 120.200 -0.164 0.000 2.051 369 E HA -0.109 4.241 4.350 0.000 0.000 0.192 369 E C 1.794 178.343 176.600 -0.084 0.000 0.991 369 E CA 1.825 58.163 56.400 -0.104 0.000 0.799 369 E CB -0.178 29.480 29.700 -0.069 0.000 0.748 369 E HN 0.442 nan 8.360 nan 0.000 0.449 370 L N -0.970 120.205 121.223 -0.079 0.000 2.354 370 L HA 0.080 4.420 4.340 0.000 0.000 0.212 370 L C 1.541 178.376 176.870 -0.059 0.000 1.091 370 L CA 0.195 55.001 54.840 -0.057 0.000 0.828 370 L CB 0.084 42.116 42.059 -0.044 0.000 0.973 370 L HN 0.121 nan 8.230 nan 0.000 0.461 371 L N -1.605 119.571 121.223 -0.079 0.000 2.609 371 L HA 0.191 4.532 4.340 0.000 0.000 0.230 371 L C 0.695 177.514 176.870 -0.086 0.000 1.064 371 L CA 0.150 54.946 54.840 -0.073 0.000 0.873 371 L CB -0.226 41.786 42.059 -0.078 0.000 1.139 371 L HN 0.133 nan 8.230 nan 0.000 0.490 372 N N 0.956 119.586 118.700 -0.116 0.000 2.725 372 N HA -0.240 4.500 4.740 0.000 0.000 0.251 372 N C -0.848 174.598 175.510 -0.107 0.000 1.031 372 N CA 0.518 53.495 53.050 -0.121 0.000 0.720 372 N CB -1.066 37.370 38.487 -0.086 0.000 0.930 372 N HN 0.346 nan 8.380 nan 0.000 0.543 373 I N 0.710 121.201 120.570 -0.131 0.000 2.466 373 I HA 0.395 4.565 4.170 0.000 0.000 0.289 373 I C -2.004 174.011 176.117 -0.170 0.000 1.026 373 I CA -1.994 59.235 61.300 -0.119 0.000 1.078 373 I CB 2.164 40.099 38.000 -0.109 0.000 1.249 373 I HN -0.038 nan 8.210 nan 0.000 0.429 374 P HA 0.175 nan 4.420 nan 0.000 0.268 374 P C -0.453 176.644 177.300 -0.338 0.000 1.204 374 P CA 0.059 63.034 63.100 -0.207 0.000 0.768 374 P CB 0.713 32.427 31.700 0.024 0.000 0.842 375 I N 3.782 124.003 120.570 -0.581 0.000 2.452 375 I HA 0.028 4.198 4.170 0.000 0.000 0.287 375 I C 1.660 177.455 176.117 -0.537 0.000 1.079 375 I CA 0.262 61.141 61.300 -0.702 0.000 1.387 375 I CB 0.357 37.587 38.000 -1.283 0.000 1.404 375 I HN 0.296 nan 8.210 nan 0.000 0.522 376 K N 5.457 125.688 120.400 -0.282 0.000 2.313 376 K HA 0.305 4.625 4.320 0.000 0.000 0.197 376 K C 0.075 176.640 176.600 -0.059 0.000 1.061 376 K CA 0.564 56.780 56.287 -0.117 0.000 0.980 376 K CB 0.463 32.892 32.500 -0.118 0.000 0.888 376 K HN 0.492 nan 8.250 nan 0.000 0.502 377 M N 0.627 120.163 119.600 -0.107 0.000 2.572 377 M HA 0.443 4.923 4.480 0.000 0.000 0.299 377 M C -1.148 175.123 176.300 -0.049 0.000 1.205 377 M CA -0.786 54.469 55.300 -0.076 0.000 0.876 377 M CB 2.339 34.853 32.600 -0.144 0.000 1.728 377 M HN -0.049 nan 8.290 nan 0.000 0.458 378 I N 0.398 120.974 120.570 0.010 0.000 2.582 378 I HA 0.722 4.893 4.170 0.000 0.000 0.292 378 I C -0.418 175.703 176.117 0.006 0.000 1.066 378 I CA -0.286 61.034 61.300 0.034 0.000 1.053 378 I CB 2.111 40.211 38.000 0.167 0.000 1.241 378 I HN 0.768 nan 8.210 nan 0.000 0.421 379 G N 5.447 114.245 108.800 -0.003 0.000 2.322 379 G HA2 0.482 4.442 3.960 0.000 0.000 0.309 379 G HA3 0.482 4.442 3.960 0.000 0.000 0.309 379 G C 0.058 174.962 174.900 0.006 0.000 1.121 379 G CA -0.366 44.731 45.100 -0.004 0.000 0.886 379 G HN 0.496 nan 8.290 nan 0.000 0.447 380 V N 2.010 121.926 119.914 0.003 0.000 3.661 380 V HA 0.443 4.563 4.120 0.000 0.000 0.271 380 V C 1.421 177.517 176.094 0.003 0.000 1.315 380 V CA 1.086 63.382 62.300 -0.006 0.000 1.072 380 V CB -0.008 31.795 31.823 -0.033 0.000 0.830 380 V HN 0.943 nan 8.190 nan 0.000 0.443 381 G N 0.306 109.118 108.800 0.020 0.000 2.664 381 G HA2 0.399 4.359 3.960 0.000 0.000 0.303 381 G HA3 0.399 4.359 3.960 0.000 0.000 0.303 381 G C -0.121 174.811 174.900 0.054 0.000 1.243 381 G CA 0.547 45.665 45.100 0.030 0.000 0.826 381 G HN 0.062 nan 8.290 nan 0.000 0.498 382 E N -0.272 119.969 120.200 0.068 0.000 2.539 382 E HA 0.185 4.535 4.350 0.000 0.000 0.215 382 E C 0.074 176.771 176.600 0.163 0.000 0.965 382 E CA 0.049 56.512 56.400 0.105 0.000 1.019 382 E CB 0.407 30.152 29.700 0.075 0.000 1.059 382 E HN 0.358 nan 8.360 nan 0.000 0.496 383 K N 0.983 121.463 120.400 0.133 0.000 2.154 383 K HA 0.182 4.502 4.320 0.000 0.000 0.264 383 K C 1.025 177.746 176.600 0.202 0.000 1.008 383 K CA -0.061 56.322 56.287 0.160 0.000 0.937 383 K CB 2.410 34.968 32.500 0.096 0.000 1.002 383 K HN -0.159 nan 8.250 nan 0.000 0.469 384 V N 1.852 121.933 119.914 0.278 0.000 2.453 384 V HA -0.267 3.853 4.120 0.000 0.000 0.252 384 V C 0.756 176.910 176.094 0.100 0.000 1.068 384 V CA 2.571 65.010 62.300 0.231 0.000 1.070 384 V CB -0.480 31.537 31.823 0.323 0.000 0.664 384 V HN 0.901 nan 8.190 nan 0.000 0.461 385 D N -1.664 118.791 120.400 0.092 0.000 2.340 385 D HA 0.034 4.674 4.640 0.000 0.000 0.217 385 D C 0.484 176.821 176.300 0.061 0.000 1.081 385 D CA 0.014 54.054 54.000 0.066 0.000 0.842 385 D CB -0.391 40.436 40.800 0.045 0.000 0.934 385 D HN 0.388 nan 8.370 nan 0.000 0.511 386 D N 1.017 121.452 120.400 0.059 0.000 2.885 386 D HA 0.164 4.804 4.640 0.000 0.000 0.234 386 D C -0.416 175.902 176.300 0.031 0.000 1.129 386 D CA 0.066 54.091 54.000 0.042 0.000 0.991 386 D CB 0.087 40.915 40.800 0.046 0.000 1.137 386 D HN 0.215 nan 8.370 nan 0.000 0.459 387 L N 1.401 122.650 121.223 0.043 0.000 2.505 387 L HA 0.420 4.761 4.340 0.000 0.000 0.266 387 L C -1.659 175.246 176.870 0.058 0.000 0.954 387 L CA -0.808 54.046 54.840 0.023 0.000 0.852 387 L CB 1.756 43.811 42.059 -0.006 0.000 1.282 387 L HN 0.023 nan 8.230 nan 0.000 0.403 388 L N 2.811 124.050 121.223 0.027 0.000 2.376 388 L HA 1.066 5.406 4.340 0.000 0.000 0.258 388 L C -0.140 176.742 176.870 0.021 0.000 1.013 388 L CA -0.873 54.007 54.840 0.067 0.000 0.822 388 L CB 1.841 43.941 42.059 0.069 0.000 1.388 388 L HN 0.746 nan 8.230 nan 0.000 0.413 389 A N 1.367 124.215 122.820 0.047 0.000 2.498 389 A HA 0.324 4.644 4.320 0.000 0.000 0.239 389 A C -0.556 177.076 177.584 0.080 0.000 1.068 389 A CA 0.025 52.083 52.037 0.036 0.000 0.766 389 A CB -0.125 18.922 19.000 0.078 0.000 1.003 389 A HN 0.649 nan 8.150 nan 0.000 0.497 390 F N 1.874 121.789 119.950 -0.058 0.000 2.399 390 F HA 0.442 4.969 4.527 0.000 0.000 0.342 390 F C 0.131 175.921 175.800 -0.016 0.000 1.106 390 F CA -0.213 57.738 58.000 -0.082 0.000 1.196 390 F CB 0.908 39.791 39.000 -0.195 0.000 1.163 390 F HN 0.584 nan 8.300 nan 0.000 0.547 391 D N 6.247 126.195 120.400 -0.753 0.000 2.686 391 D HA 0.094 4.734 4.640 0.000 0.000 0.249 391 D C 0.572 176.470 176.300 -0.670 0.000 1.260 391 D CA -0.347 53.397 54.000 -0.427 0.000 0.910 391 D CB 1.523 42.233 40.800 -0.151 0.000 1.323 391 D HN 0.631 nan 8.370 nan 0.000 0.561 392 I N 3.840 124.188 120.570 -0.370 0.000 2.226 392 I HA -0.198 3.972 4.170 0.000 0.000 0.245 392 I C 1.419 177.545 176.117 0.014 0.000 1.100 392 I CA 1.687 62.852 61.300 -0.224 0.000 1.374 392 I CB 0.033 38.087 38.000 0.091 0.000 1.057 392 I HN 0.379 nan 8.210 nan 0.000 0.413 393 D N 0.076 120.527 120.400 0.086 0.000 2.097 393 D HA -0.192 4.448 4.640 0.000 0.000 0.195 393 D C 2.056 178.393 176.300 0.061 0.000 0.989 393 D CA 1.098 55.158 54.000 0.101 0.000 0.827 393 D CB -0.378 40.458 40.800 0.059 0.000 0.966 393 D HN 0.408 nan 8.370 nan 0.000 0.456 394 Q N 0.073 119.900 119.800 0.044 0.000 2.096 394 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 394 Q C 2.141 178.229 176.000 0.146 0.000 0.982 394 Q CA 0.927 56.819 55.803 0.149 0.000 0.850 394 Q CB -0.833 28.008 28.738 0.171 0.000 0.901 394 Q HN 0.483 nan 8.270 nan 0.000 0.422 395 Y N 1.206 121.425 120.300 -0.135 0.000 2.053 395 Y HA -0.263 4.287 4.550 0.000 0.000 0.277 395 Y C 2.092 178.001 175.900 0.015 0.000 1.159 395 Y CA 1.544 59.578 58.100 -0.110 0.000 1.125 395 Y CB -0.271 38.028 38.460 -0.270 0.000 0.969 395 Y HN 0.015 nan 8.280 nan 0.000 0.492 396 I N -0.822 119.819 120.570 0.119 0.000 2.179 396 I HA -0.269 3.901 4.170 0.000 0.000 0.242 396 I C 2.501 178.606 176.117 -0.019 0.000 1.088 396 I CA 1.273 62.624 61.300 0.085 0.000 1.357 396 I CB -1.682 36.444 38.000 0.210 0.000 1.051 396 I HN 0.170 nan 8.210 nan 0.000 0.409 397 V N 0.933 120.830 119.914 -0.029 0.000 2.252 397 V HA -0.321 3.799 4.120 0.000 0.000 0.249 397 V C 2.651 178.609 176.094 -0.227 0.000 1.056 397 V CA 1.978 64.195 62.300 -0.140 0.000 1.022 397 V CB -0.944 30.795 31.823 -0.140 0.000 0.641 397 V HN 0.435 nan 8.190 nan 0.000 0.445 398 H N -1.179 117.823 119.070 -0.113 0.000 2.389 398 H HA -0.101 4.455 4.556 0.000 0.000 0.299 398 H C 2.190 177.430 175.328 -0.147 0.000 1.081 398 H CA 1.851 57.827 56.048 -0.120 0.000 1.345 398 H CB -0.076 29.626 29.762 -0.100 0.000 1.393 398 H HN 0.332 nan 8.280 nan 0.000 0.520 399 L N 1.416 122.580 121.223 -0.098 0.000 2.042 399 L HA -0.141 4.199 4.340 0.000 0.000 0.210 399 L C 2.118 178.990 176.870 0.002 0.000 1.076 399 L CA 2.052 56.851 54.840 -0.068 0.000 0.749 399 L CB -0.456 41.508 42.059 -0.158 0.000 0.893 399 L HN 0.154 nan 8.230 nan 0.000 0.432 400 S N -2.232 113.350 115.700 -0.196 0.000 2.557 400 S HA 0.048 4.518 4.470 0.000 0.000 0.223 400 S C 1.864 175.945 174.600 -0.865 0.000 0.969 400 S CA 0.203 57.994 58.200 -0.680 0.000 0.927 400 S CB -0.603 62.237 63.200 -0.601 0.000 0.806 400 S HN 0.599 nan 8.310 nan 0.000 0.489 401 S N 2.410 117.849 115.700 -0.436 0.000 2.359 401 S HA -0.061 4.409 4.470 0.000 0.000 0.224 401 S C 2.146 176.569 174.600 -0.294 0.000 1.035 401 S CA 1.353 59.348 58.200 -0.341 0.000 1.018 401 S CB -1.680 61.382 63.200 -0.229 0.000 0.876 401 S HN 0.640 nan 8.310 nan 0.000 0.448 402 G N 1.376 110.058 108.800 -0.196 0.000 2.532 402 G HA2 -0.146 3.814 3.960 0.000 0.000 0.222 402 G HA3 -0.146 3.814 3.960 0.000 0.000 0.222 402 G C 0.909 175.802 174.900 -0.012 0.000 1.102 402 G CA 1.035 46.108 45.100 -0.046 0.000 0.742 402 G HN 0.911 nan 8.290 nan 0.000 0.577 403 F N -1.792 118.093 119.950 -0.107 0.000 2.814 403 F HA 0.689 5.216 4.527 0.000 0.000 0.326 403 F C -0.164 175.570 175.800 -0.109 0.000 1.159 403 F CA -1.392 56.540 58.000 -0.114 0.000 1.234 403 F CB 0.225 39.124 39.000 -0.168 0.000 1.016 403 F HN -0.184 nan 8.300 nan 0.000 0.510 404 M N 0.000 119.471 119.600 -0.215 0.000 2.572 404 M HA 0.000 4.480 4.480 0.000 0.000 0.227 404 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 404 M CB 0.000 32.423 32.600 -0.295 0.000 1.302 404 M HN 0.000 nan 8.290 nan 0.000 0.411