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 2hod_1_I DATA FIRST_RESID 92 DATA SEQUENCE EIMKYEASIL THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD DATA SEQUENCE TVQIHDITGK DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW DATA SEQUENCE TVFQKRLDGS VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA DATA SEQUENCE IPYALRVELE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD DATA SEQUENCE GFDFGDDPSD KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA DATA SEQUENCE GHLNGVYYQG GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR DATA SEQUENCE LTIGE 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.616 176.600 0.027 0.000 1.382 92 E CA 0.000 56.407 56.400 0.011 0.000 0.976 92 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 93 I N 0.839 121.442 120.570 0.055 0.000 4.288 93 I HA 0.099 4.269 4.170 0.000 0.000 0.331 93 I C 1.809 178.042 176.117 0.193 0.000 1.322 93 I CA 0.016 61.386 61.300 0.117 0.000 1.149 93 I CB 0.209 38.286 38.000 0.128 0.000 1.112 93 I HN 0.412 nan 8.210 nan 0.000 0.403 94 M N 0.801 120.437 119.600 0.060 0.000 2.549 94 M HA 0.007 4.487 4.480 0.000 0.000 0.260 94 M C 1.426 177.437 176.300 -0.482 0.000 1.076 94 M CA 1.398 56.611 55.300 -0.144 0.000 1.090 94 M CB -0.215 32.337 32.600 -0.079 0.000 1.418 94 M HN -0.158 nan 8.290 nan 0.000 0.486 95 K N -0.418 119.851 120.400 -0.218 0.000 2.522 95 K HA -0.019 4.301 4.320 0.000 0.000 0.194 95 K C 1.044 177.552 176.600 -0.153 0.000 1.026 95 K CA 0.361 56.533 56.287 -0.190 0.000 1.119 95 K CB -0.727 31.727 32.500 -0.076 0.000 0.856 95 K HN 0.609 nan 8.250 nan 0.000 0.513 96 Y N -0.322 119.979 120.300 0.003 0.000 2.497 96 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 96 Y C 1.711 177.612 175.900 0.001 0.000 1.137 96 Y CA 0.274 58.374 58.100 0.000 0.000 1.285 96 Y CB -0.671 37.789 38.460 -0.001 0.000 0.991 96 Y HN -0.015 nan 8.280 nan 0.000 0.556 97 E N 1.760 121.580 120.200 -0.634 0.000 2.277 97 E HA -0.324 4.026 4.350 0.000 0.000 0.216 97 E C 2.044 178.622 176.600 -0.037 0.000 1.068 97 E CA 1.951 58.119 56.400 -0.388 0.000 0.866 97 E CB -0.618 28.867 29.700 -0.358 0.000 0.749 97 E HN 0.621 nan 8.360 nan 0.000 0.465 98 A N -0.323 122.489 122.820 -0.013 0.000 2.292 98 A HA -0.121 4.199 4.320 0.000 0.000 0.205 98 A C 1.925 179.544 177.584 0.059 0.000 1.243 98 A CA 1.402 53.454 52.037 0.024 0.000 0.783 98 A CB -0.751 18.260 19.000 0.019 0.000 0.760 98 A HN 0.379 nan 8.150 nan 0.000 0.498 99 S N 0.028 115.794 115.700 0.110 0.000 2.483 99 S HA 0.023 4.493 4.470 0.000 0.000 0.221 99 S C 1.148 175.777 174.600 0.047 0.000 1.030 99 S CA 0.411 58.673 58.200 0.103 0.000 0.925 99 S CB -0.774 62.536 63.200 0.184 0.000 0.795 99 S HN 0.883 nan 8.310 nan 0.000 0.511 100 I N 0.100 120.702 120.570 0.054 0.000 2.848 100 I HA 0.362 4.532 4.170 0.000 0.000 0.274 100 I C 0.827 176.922 176.117 -0.037 0.000 1.049 100 I CA -0.173 61.117 61.300 -0.017 0.000 2.038 100 I CB -0.251 37.791 38.000 0.069 0.000 1.403 100 I HN 0.082 nan 8.210 nan 0.000 0.847 101 L N 1.895 123.095 121.223 -0.039 0.000 2.611 101 L HA 0.088 4.428 4.340 0.000 0.000 0.229 101 L C 2.273 179.104 176.870 -0.065 0.000 1.137 101 L CA 1.193 56.023 54.840 -0.016 0.000 0.901 101 L CB -0.581 41.478 42.059 0.001 0.000 1.098 101 L HN 0.701 nan 8.230 nan 0.000 0.456 102 T N -3.662 110.783 114.554 -0.182 0.000 2.720 102 T HA -0.254 4.096 4.350 0.000 0.000 0.268 102 T C 1.813 176.405 174.700 -0.180 0.000 1.037 102 T CA 1.695 63.663 62.100 -0.221 0.000 1.144 102 T CB -0.585 68.079 68.868 -0.342 0.000 0.864 102 T HN 0.462 nan 8.240 nan 0.000 0.444 103 H N 1.106 120.190 119.070 0.022 0.000 2.456 103 H HA 0.054 4.610 4.556 0.000 0.000 0.296 103 H C 1.608 176.950 175.328 0.024 0.000 1.079 103 H CA 1.229 57.291 56.048 0.023 0.000 1.322 103 H CB -0.530 29.242 29.762 0.017 0.000 1.388 103 H HN 0.478 nan 8.280 nan 0.000 0.538 104 D N 0.467 120.930 120.400 0.106 0.000 2.494 104 D HA 0.020 4.660 4.640 0.000 0.000 0.249 104 D C 0.108 176.439 176.300 0.052 0.000 1.223 104 D CA 0.102 54.144 54.000 0.070 0.000 0.865 104 D CB 0.207 41.036 40.800 0.048 0.000 0.974 104 D HN 0.183 nan 8.370 nan 0.000 0.491 105 S N -1.625 114.112 115.700 0.061 0.000 2.342 105 S HA -0.063 4.407 4.470 0.000 0.000 0.229 105 S C 0.891 175.544 174.600 0.088 0.000 0.900 105 S CA -0.415 57.820 58.200 0.059 0.000 1.610 105 S CB 0.262 63.469 63.200 0.013 0.000 1.250 105 S HN 0.115 nan 8.310 nan 0.000 0.610 106 S N 1.661 117.419 115.700 0.098 0.000 2.614 106 S HA 0.372 4.842 4.470 0.000 0.000 0.230 106 S C 0.989 175.670 174.600 0.135 0.000 0.952 106 S CA 0.129 58.404 58.200 0.126 0.000 0.949 106 S CB -0.514 62.781 63.200 0.160 0.000 0.786 106 S HN 0.652 nan 8.310 nan 0.000 0.478 107 I N -3.591 117.052 120.570 0.122 0.000 5.251 107 I HA 0.406 4.576 4.170 0.000 0.000 0.340 107 I C 1.560 177.730 176.117 0.087 0.000 1.201 107 I CA -0.377 60.976 61.300 0.087 0.000 1.500 107 I CB -0.312 37.724 38.000 0.059 0.000 1.636 107 I HN 0.020 nan 8.210 nan 0.000 0.561 108 R N 0.796 121.359 120.500 0.105 0.000 2.293 108 R HA -0.083 4.257 4.340 0.000 0.000 0.219 108 R C 0.281 176.685 176.300 0.172 0.000 1.091 108 R CA 1.168 57.332 56.100 0.106 0.000 1.004 108 R CB 0.025 30.382 30.300 0.094 0.000 0.865 108 R HN 0.531 nan 8.270 nan 0.000 0.469 109 Y N 0.217 120.533 120.300 0.027 0.000 2.557 109 Y HA 0.289 4.839 4.550 0.000 0.000 0.352 109 Y C 0.152 176.074 175.900 0.037 0.000 0.918 109 Y CA -0.487 57.630 58.100 0.029 0.000 1.232 109 Y CB 0.245 38.719 38.460 0.023 0.000 1.235 109 Y HN -0.021 nan 8.280 nan 0.000 0.596 110 L N -1.165 120.040 121.223 -0.030 0.000 2.481 110 L HA -0.007 4.333 4.340 0.000 0.000 0.253 110 L C 1.661 178.533 176.870 0.004 0.000 1.071 110 L CA 0.385 55.208 54.840 -0.028 0.000 1.189 110 L CB 0.322 42.396 42.059 0.026 0.000 2.356 110 L HN 0.122 nan 8.230 nan 0.000 0.545 111 Q N 0.576 120.383 119.800 0.013 0.000 2.226 111 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 111 Q C 1.512 177.535 176.000 0.038 0.000 0.975 111 Q CA 1.825 57.648 55.803 0.035 0.000 0.866 111 Q CB 0.130 28.877 28.738 0.016 0.000 0.915 111 Q HN 0.242 nan 8.270 nan 0.000 0.440 112 E N 0.540 120.722 120.200 -0.029 0.000 2.347 112 E HA -0.086 4.264 4.350 0.000 0.000 0.196 112 E C 1.020 177.546 176.600 -0.123 0.000 1.008 112 E CA 0.775 57.126 56.400 -0.082 0.000 0.852 112 E CB 0.220 29.826 29.700 -0.157 0.000 0.783 112 E HN 0.398 nan 8.360 nan 0.000 0.505 113 I N -0.832 119.672 120.570 -0.110 0.000 4.139 113 I HA 0.079 4.249 4.170 0.000 0.000 0.335 113 I C 1.075 177.188 176.117 -0.006 0.000 1.327 113 I CA -0.103 61.139 61.300 -0.098 0.000 1.112 113 I CB 0.189 38.102 38.000 -0.143 0.000 1.058 113 I HN 0.071 nan 8.210 nan 0.000 0.396 114 Y N 1.690 121.946 120.300 -0.072 0.000 2.333 114 Y HA 0.071 4.621 4.550 0.000 0.000 0.287 114 Y C 2.139 178.016 175.900 -0.039 0.000 1.149 114 Y CA 1.024 59.096 58.100 -0.046 0.000 1.193 114 Y CB -0.000 38.439 38.460 -0.034 0.000 1.175 114 Y HN 0.033 nan 8.280 nan 0.000 0.518 115 N N 0.053 118.896 118.700 0.239 0.000 2.586 115 N HA -0.185 4.555 4.740 0.000 0.000 0.191 115 N C 1.681 177.194 175.510 0.006 0.000 1.085 115 N CA 1.261 54.389 53.050 0.129 0.000 0.921 115 N CB -0.183 38.373 38.487 0.115 0.000 0.954 115 N HN 0.389 nan 8.380 nan 0.000 0.448 116 S N -0.512 115.170 115.700 -0.032 0.000 2.355 116 S HA 0.068 4.538 4.470 0.000 0.000 0.216 116 S C 1.557 176.105 174.600 -0.086 0.000 1.037 116 S CA 0.823 58.991 58.200 -0.054 0.000 0.955 116 S CB -0.395 62.770 63.200 -0.060 0.000 0.877 116 S HN 0.486 nan 8.310 nan 0.000 0.488 117 N N 1.391 120.011 118.700 -0.133 0.000 2.058 117 N HA -0.074 4.666 4.740 0.000 0.000 0.191 117 N C 0.523 175.929 175.510 -0.175 0.000 1.037 117 N CA 1.271 54.228 53.050 -0.155 0.000 0.848 117 N CB -0.398 37.971 38.487 -0.197 0.000 1.021 117 N HN 0.325 nan 8.380 nan 0.000 0.422 118 N N 0.751 119.290 118.700 -0.269 0.000 2.585 118 N HA -0.059 4.681 4.740 0.000 0.000 0.213 118 N C 0.819 176.269 175.510 -0.101 0.000 1.385 118 N CA 0.307 53.224 53.050 -0.222 0.000 0.871 118 N CB 0.222 38.505 38.487 -0.341 0.000 1.154 118 N HN 0.368 nan 8.380 nan 0.000 0.474 119 Q N -0.741 119.010 119.800 -0.082 0.000 2.486 119 Q HA 0.082 4.422 4.340 0.000 0.000 0.204 119 Q C 1.256 177.230 176.000 -0.043 0.000 0.736 119 Q CA 0.255 56.031 55.803 -0.045 0.000 0.933 119 Q CB -0.093 28.627 28.738 -0.031 0.000 1.308 119 Q HN 0.137 nan 8.270 nan 0.000 0.469 120 K N 0.827 121.195 120.400 -0.052 0.000 2.057 120 K HA -0.103 4.217 4.320 0.000 0.000 0.207 120 K C 2.198 178.772 176.600 -0.044 0.000 1.049 120 K CA 1.425 57.686 56.287 -0.044 0.000 0.931 120 K CB -0.227 32.244 32.500 -0.048 0.000 0.714 120 K HN 0.176 nan 8.250 nan 0.000 0.440 121 I N 1.024 121.560 120.570 -0.057 0.000 2.181 121 I HA -0.329 3.841 4.170 0.000 0.000 0.247 121 I C 1.704 177.799 176.117 -0.038 0.000 1.081 121 I CA 1.386 62.654 61.300 -0.053 0.000 1.340 121 I CB -0.258 37.701 38.000 -0.068 0.000 1.036 121 I HN -0.015 nan 8.210 nan 0.000 0.417 122 V N 1.592 121.486 119.914 -0.034 0.000 2.282 122 V HA -0.380 3.740 4.120 0.000 0.000 0.249 122 V C 2.368 178.450 176.094 -0.021 0.000 1.057 122 V CA 2.425 64.710 62.300 -0.024 0.000 1.032 122 V CB -1.146 30.665 31.823 -0.020 0.000 0.645 122 V HN 0.529 nan 8.190 nan 0.000 0.447 123 N N 0.202 118.889 118.700 -0.022 0.000 2.058 123 N HA -0.141 4.599 4.740 0.000 0.000 0.191 123 N C 1.535 177.033 175.510 -0.019 0.000 1.037 123 N CA 1.226 54.265 53.050 -0.019 0.000 0.848 123 N CB -0.525 37.951 38.487 -0.019 0.000 1.021 123 N HN 0.390 nan 8.380 nan 0.000 0.422 124 L N 0.946 122.155 121.223 -0.023 0.000 2.762 124 L HA 0.041 4.381 4.340 0.000 0.000 0.250 124 L C 0.729 177.586 176.870 -0.021 0.000 1.160 124 L CA 1.128 55.955 54.840 -0.022 0.000 0.951 124 L CB -0.422 41.621 42.059 -0.026 0.000 1.148 124 L HN -0.115 nan 8.230 nan 0.000 0.424 125 K N -1.219 119.169 120.400 -0.019 0.000 2.676 125 K HA 0.252 4.572 4.320 0.000 0.000 0.205 125 K C 0.908 177.500 176.600 -0.014 0.000 1.084 125 K CA 0.175 56.452 56.287 -0.017 0.000 1.057 125 K CB 0.288 32.777 32.500 -0.018 0.000 0.791 125 K HN 0.133 nan 8.250 nan 0.000 0.484 126 E N -0.846 119.346 120.200 -0.013 0.000 3.155 126 E HA 0.100 4.450 4.350 0.000 0.000 0.208 126 E C 0.806 177.400 176.600 -0.011 0.000 1.060 126 E CA 0.350 56.743 56.400 -0.012 0.000 1.522 126 E CB 0.327 30.020 29.700 -0.011 0.000 1.433 126 E HN -0.087 nan 8.360 nan 0.000 0.709 127 K N 1.329 121.721 120.400 -0.012 0.000 1.977 127 K HA -0.110 4.210 4.320 0.000 0.000 0.218 127 K C 2.200 178.793 176.600 -0.012 0.000 1.051 127 K CA 1.665 57.945 56.287 -0.012 0.000 0.953 127 K CB -1.149 31.344 32.500 -0.013 0.000 0.727 127 K HN -0.062 nan 8.250 nan 0.000 0.445 128 V N 1.344 121.250 119.914 -0.013 0.000 2.250 128 V HA -0.373 3.747 4.120 0.000 0.000 0.253 128 V C 2.228 178.315 176.094 -0.011 0.000 1.065 128 V CA 2.265 64.557 62.300 -0.012 0.000 1.039 128 V CB -1.199 30.616 31.823 -0.013 0.000 0.647 128 V HN 0.479 nan 8.190 nan 0.000 0.446 129 A N -0.621 122.192 122.820 -0.011 0.000 1.873 129 A HA -0.437 3.883 4.320 0.000 0.000 0.219 129 A C 2.144 179.722 177.584 -0.010 0.000 1.269 129 A CA 2.916 54.947 52.037 -0.010 0.000 0.671 129 A CB -0.966 18.028 19.000 -0.010 0.000 0.842 129 A HN 0.663 nan 8.150 nan 0.000 0.460 130 Q N -1.003 118.792 119.800 -0.010 0.000 2.152 130 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 130 Q C 2.158 178.153 176.000 -0.010 0.000 0.985 130 Q CA 1.608 57.405 55.803 -0.009 0.000 0.863 130 Q CB -0.429 28.304 28.738 -0.009 0.000 0.904 130 Q HN 0.766 nan 8.270 nan 0.000 0.422 131 L N 0.684 121.901 121.223 -0.010 0.000 1.994 131 L HA -0.255 4.085 4.340 0.000 0.000 0.208 131 L C 2.359 179.223 176.870 -0.010 0.000 1.071 131 L CA 2.081 56.914 54.840 -0.010 0.000 0.745 131 L CB -0.273 41.780 42.059 -0.010 0.000 0.892 131 L HN 0.154 nan 8.230 nan 0.000 0.431 132 E N 0.723 120.918 120.200 -0.010 0.000 2.114 132 E HA -0.267 4.083 4.350 0.000 0.000 0.199 132 E C 1.678 178.272 176.600 -0.009 0.000 1.008 132 E CA 1.508 57.902 56.400 -0.009 0.000 0.810 132 E CB -0.374 29.320 29.700 -0.009 0.000 0.739 132 E HN 0.596 nan 8.360 nan 0.000 0.456 133 A N -0.061 122.753 122.820 -0.009 0.000 2.215 133 A HA -0.060 4.260 4.320 0.000 0.000 0.208 133 A C 1.668 179.247 177.584 -0.010 0.000 1.296 133 A CA 1.033 53.064 52.037 -0.009 0.000 0.918 133 A CB -0.492 18.503 19.000 -0.009 0.000 0.806 133 A HN 0.496 nan 8.150 nan 0.000 0.490 134 Q N -2.122 117.672 119.800 -0.010 0.000 2.570 134 Q HA 0.032 4.372 4.340 0.000 0.000 0.222 134 Q C 0.738 176.731 176.000 -0.011 0.000 0.769 134 Q CA 0.475 56.272 55.803 -0.011 0.000 0.934 134 Q CB 0.168 28.900 28.738 -0.011 0.000 1.309 134 Q HN 0.438 nan 8.270 nan 0.000 0.565 135 C N 3.002 122.296 119.300 -0.011 0.000 2.420 135 C HA 0.088 4.548 4.460 0.000 0.000 0.373 135 C C 1.053 176.037 174.990 -0.010 0.000 1.356 135 C CA 0.393 59.405 59.018 -0.011 0.000 1.531 135 C CB -1.646 26.088 27.740 -0.010 0.000 1.613 135 C HN 0.476 nan 8.230 nan 0.000 0.597 136 Q N -0.113 119.680 119.800 -0.011 0.000 2.217 136 Q HA 0.119 4.459 4.340 0.000 0.000 0.217 136 Q C 0.188 176.181 176.000 -0.011 0.000 0.844 136 Q CA 0.197 55.994 55.803 -0.010 0.000 0.957 136 Q CB 0.809 29.541 28.738 -0.009 0.000 1.127 136 Q HN 0.613 nan 8.270 nan 0.000 0.503 137 E N 1.758 121.950 120.200 -0.012 0.000 2.222 137 E HA 0.390 4.740 4.350 0.000 0.000 0.267 137 E C -2.043 174.549 176.600 -0.014 0.000 0.963 137 E CA -1.931 54.460 56.400 -0.014 0.000 0.837 137 E CB 0.808 30.498 29.700 -0.015 0.000 1.183 137 E HN 0.045 nan 8.360 nan 0.000 0.403 138 P HA 0.338 nan 4.420 nan 0.000 0.281 138 P C -0.329 176.959 177.300 -0.019 0.000 1.264 138 P CA -0.510 62.581 63.100 -0.016 0.000 0.824 138 P CB 0.729 32.420 31.700 -0.016 0.000 1.092 139 C N 1.083 120.371 119.300 -0.020 0.000 2.641 139 C HA 0.066 4.526 4.460 0.000 0.000 0.412 139 C C 1.064 176.039 174.990 -0.026 0.000 1.312 139 C CA 0.175 59.180 59.018 -0.022 0.000 1.838 139 C CB -1.168 26.558 27.740 -0.023 0.000 2.682 139 C HN 0.498 nan 8.230 nan 0.000 0.627 140 K N 2.181 122.564 120.400 -0.028 0.000 2.322 140 K HA 0.271 4.591 4.320 0.000 0.000 0.283 140 K C -0.512 176.066 176.600 -0.036 0.000 1.042 140 K CA 0.250 56.518 56.287 -0.032 0.000 0.958 140 K CB 0.362 32.843 32.500 -0.032 0.000 0.984 140 K HN 0.693 nan 8.250 nan 0.000 0.473 141 D N 1.590 121.966 120.400 -0.041 0.000 2.163 141 D HA 0.197 4.838 4.640 0.000 0.000 0.248 141 D C 0.726 176.993 176.300 -0.054 0.000 1.035 141 D CA -0.325 53.647 54.000 -0.046 0.000 0.872 141 D CB 1.349 42.121 40.800 -0.046 0.000 1.183 141 D HN 0.640 nan 8.370 nan 0.000 0.445 142 T N 0.109 114.630 114.554 -0.056 0.000 2.698 142 T HA -0.060 4.290 4.350 0.000 0.000 0.260 142 T C 1.212 175.871 174.700 -0.069 0.000 1.044 142 T CA 0.828 62.892 62.100 -0.060 0.000 1.149 142 T CB -0.790 68.043 68.868 -0.057 0.000 0.864 142 T HN 0.354 nan 8.240 nan 0.000 0.419 143 V N 1.279 121.149 119.914 -0.073 0.000 2.557 143 V HA 0.359 4.479 4.120 0.000 0.000 0.301 143 V C -0.751 175.288 176.094 -0.093 0.000 1.026 143 V CA -0.471 61.779 62.300 -0.082 0.000 1.137 143 V CB -0.550 31.221 31.823 -0.086 0.000 0.917 143 V HN 0.663 nan 8.190 nan 0.000 0.484 144 Q N 4.632 124.366 119.800 -0.110 0.000 2.309 144 Q HA 0.550 4.890 4.340 0.000 0.000 0.273 144 Q C -0.739 175.157 176.000 -0.174 0.000 1.040 144 Q CA -0.752 54.964 55.803 -0.146 0.000 0.834 144 Q CB 2.825 31.459 28.738 -0.172 0.000 1.345 144 Q HN 0.975 nan 8.270 nan 0.000 0.414 145 I N -0.688 119.762 120.570 -0.199 0.000 2.308 145 I HA 0.353 4.523 4.170 0.000 0.000 0.293 145 I C -0.421 175.567 176.117 -0.215 0.000 1.078 145 I CA -0.679 60.468 61.300 -0.255 0.000 1.292 145 I CB 0.047 37.822 38.000 -0.376 0.000 1.423 145 I HN 0.510 nan 8.210 nan 0.000 0.493 146 H N 4.165 122.942 119.070 -0.489 0.000 2.852 146 H HA 0.106 4.662 4.556 0.000 0.000 0.362 146 H C 0.170 175.362 175.328 -0.226 0.000 1.122 146 H CA -0.068 55.733 56.048 -0.411 0.000 1.419 146 H CB 0.609 29.936 29.762 -0.724 0.000 1.401 146 H HN 0.630 nan 8.280 nan 0.000 0.609 147 D N 0.741 121.160 120.400 0.032 0.000 2.146 147 D HA 0.016 4.656 4.640 0.000 0.000 0.209 147 D C 0.080 176.458 176.300 0.129 0.000 0.973 147 D CA 0.488 54.531 54.000 0.071 0.000 0.860 147 D CB -0.167 40.662 40.800 0.049 0.000 1.015 147 D HN 0.458 nan 8.370 nan 0.000 0.465 148 I N 1.233 121.891 120.570 0.148 0.000 3.076 148 I HA 0.009 4.179 4.170 0.000 0.000 0.321 148 I C 0.893 177.120 176.117 0.183 0.000 1.216 148 I CA 0.253 61.643 61.300 0.149 0.000 1.460 148 I CB -0.831 37.256 38.000 0.144 0.000 1.313 148 I HN 0.059 nan 8.210 nan 0.000 0.546 149 T N 1.616 116.238 114.554 0.113 0.000 2.716 149 T HA 1.007 5.357 4.350 0.000 0.000 0.286 149 T C -0.074 174.650 174.700 0.039 0.000 1.052 149 T CA -0.280 61.876 62.100 0.093 0.000 1.024 149 T CB 1.783 70.725 68.868 0.124 0.000 1.349 149 T HN 1.411 nan 8.240 nan 0.000 0.525 150 G N -0.248 108.569 108.800 0.028 0.000 2.368 150 G HA2 0.242 4.202 3.960 0.000 0.000 0.269 150 G HA3 0.242 4.202 3.960 0.000 0.000 0.269 150 G C -0.105 174.802 174.900 0.011 0.000 1.291 150 G CA -0.112 44.996 45.100 0.014 0.000 0.903 150 G HN 0.782 nan 8.290 nan 0.000 0.483 151 K N 0.047 120.454 120.400 0.012 0.000 1.974 151 K HA -0.035 4.285 4.320 0.000 0.000 0.226 151 K C 1.046 177.656 176.600 0.018 0.000 1.039 151 K CA 2.072 58.375 56.287 0.027 0.000 1.022 151 K CB -0.337 32.187 32.500 0.040 0.000 0.746 151 K HN 0.751 nan 8.250 nan 0.000 0.445 152 D N -1.282 119.125 120.400 0.012 0.000 2.650 152 D HA 0.087 4.727 4.640 0.000 0.000 0.255 152 D C 1.034 177.281 176.300 -0.087 0.000 1.135 152 D CA -0.622 53.371 54.000 -0.011 0.000 1.099 152 D CB 0.887 41.734 40.800 0.077 0.000 1.273 152 D HN 0.135 nan 8.370 nan 0.000 0.628 153 c N -0.624 117.900 118.600 -0.126 0.000 2.413 153 c HA -0.145 4.425 4.570 0.000 0.000 0.277 153 c C 2.630 176.586 174.090 -0.224 0.000 1.265 153 c CA 1.185 57.372 56.329 -0.237 0.000 1.752 153 c CB -1.142 41.236 42.510 -0.220 0.000 1.998 153 c HN 0.655 nan 8.230 nan 0.000 0.489 154 Q N 1.471 121.183 119.800 -0.147 0.000 1.993 154 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 154 Q C 1.725 177.643 176.000 -0.137 0.000 0.984 154 Q CA 2.401 58.107 55.803 -0.160 0.000 0.837 154 Q CB -0.697 27.954 28.738 -0.146 0.000 0.902 154 Q HN 0.659 nan 8.270 nan 0.000 0.423 155 D N -0.644 119.701 120.400 -0.092 0.000 2.160 155 D HA -0.214 4.426 4.640 0.000 0.000 0.189 155 D C 1.760 178.009 176.300 -0.085 0.000 1.003 155 D CA 2.309 56.266 54.000 -0.071 0.000 0.846 155 D CB -0.336 40.442 40.800 -0.036 0.000 0.949 155 D HN 0.414 nan 8.370 nan 0.000 0.446 156 I N 0.661 121.165 120.570 -0.108 0.000 2.069 156 I HA -0.267 3.903 4.170 0.000 0.000 0.237 156 I C 1.859 177.902 176.117 -0.124 0.000 1.053 156 I CA 1.334 62.566 61.300 -0.113 0.000 1.311 156 I CB -0.715 37.172 38.000 -0.189 0.000 1.030 156 I HN 0.060 nan 8.210 nan 0.000 0.398 157 A N 1.132 123.835 122.820 -0.196 0.000 2.863 157 A HA 0.029 4.349 4.320 0.000 0.000 0.246 157 A C 0.711 178.223 177.584 -0.121 0.000 1.772 157 A CA 0.606 52.544 52.037 -0.165 0.000 1.456 157 A CB -0.917 17.949 19.000 -0.223 0.000 0.930 157 A HN 0.557 nan 8.150 nan 0.000 0.630 158 N N -0.869 117.778 118.700 -0.089 0.000 1.899 158 N HA 0.056 4.796 4.740 0.000 0.000 0.223 158 N C -0.083 175.398 175.510 -0.048 0.000 1.411 158 N CA 0.184 53.189 53.050 -0.074 0.000 0.737 158 N CB 0.448 38.885 38.487 -0.083 0.000 1.100 158 N HN 0.476 nan 8.380 nan 0.000 0.527 159 K N 0.492 120.869 120.400 -0.038 0.000 2.758 159 K HA 0.531 4.851 4.320 0.000 0.000 0.208 159 K C 0.462 177.061 176.600 -0.003 0.000 1.091 159 K CA 0.043 56.320 56.287 -0.017 0.000 1.059 159 K CB 1.460 33.953 32.500 -0.011 0.000 0.801 159 K HN 0.205 nan 8.250 nan 0.000 0.470 160 G N 0.759 109.554 108.800 -0.008 0.000 2.341 160 G HA2 0.265 4.225 3.960 0.000 0.000 0.196 160 G HA3 0.265 4.225 3.960 0.000 0.000 0.196 160 G C -1.108 173.799 174.900 0.011 0.000 1.231 160 G CA -0.287 44.819 45.100 0.010 0.000 1.155 160 G HN 0.749 nan 8.290 nan 0.000 0.529 161 A N -1.725 121.126 122.820 0.052 0.000 2.441 161 A HA 0.505 4.825 4.320 0.000 0.000 0.686 161 A C 0.510 178.121 177.584 0.046 0.000 0.143 161 A CA 2.003 54.086 52.037 0.077 0.000 0.029 161 A CB -1.172 17.834 19.000 0.010 0.000 3.973 161 A HN 2.911 nan 8.150 nan 0.000 0.548 162 K N -0.879 119.565 120.400 0.073 0.000 1.636 162 K HA 0.074 4.394 4.320 0.000 0.000 0.111 162 K C 0.106 176.752 176.600 0.077 0.000 2.185 162 K CA 1.240 57.557 56.287 0.050 0.000 1.003 162 K CB -0.255 32.270 32.500 0.041 0.000 2.340 162 K HN 0.881 nan 8.250 nan 0.000 0.365 163 Q N 2.039 121.920 119.800 0.134 0.000 2.406 163 Q HA 0.226 4.566 4.340 0.000 0.000 0.242 163 Q C -0.815 175.264 176.000 0.132 0.000 1.036 163 Q CA -0.226 55.667 55.803 0.150 0.000 0.904 163 Q CB 1.178 30.066 28.738 0.249 0.000 1.244 163 Q HN 0.322 nan 8.270 nan 0.000 0.478 164 S N 1.705 117.467 115.700 0.103 0.000 2.858 164 S HA 0.147 4.617 4.470 0.000 0.000 0.328 164 S C 0.581 175.277 174.600 0.159 0.000 1.149 164 S CA 0.024 58.282 58.200 0.098 0.000 1.421 164 S CB 0.184 63.437 63.200 0.088 0.000 1.461 164 S HN 0.727 nan 8.310 nan 0.000 0.587 165 G N 2.395 111.293 108.800 0.164 0.000 2.673 165 G HA2 0.549 4.509 3.960 0.000 0.000 0.185 165 G HA3 0.549 4.509 3.960 0.000 0.000 0.185 165 G C -0.664 174.316 174.900 0.133 0.000 1.731 165 G CA -0.653 44.516 45.100 0.115 0.000 0.788 165 G HN 0.606 nan 8.290 nan 0.000 0.793 166 L N 0.654 121.785 121.223 -0.154 0.000 2.562 166 L HA 0.544 4.884 4.340 0.000 0.000 0.266 166 L C -1.912 174.768 176.870 -0.316 0.000 0.949 166 L CA -0.807 53.974 54.840 -0.099 0.000 0.879 166 L CB 2.292 44.259 42.059 -0.153 0.000 1.278 166 L HN 0.370 nan 8.230 nan 0.000 0.404 167 Y N 1.388 121.507 120.300 -0.302 0.000 2.553 167 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 167 Y C -0.552 175.183 175.900 -0.275 0.000 1.019 167 Y CA -1.459 56.468 58.100 -0.288 0.000 1.032 167 Y CB 1.422 39.767 38.460 -0.192 0.000 1.284 167 Y HN 0.191 nan 8.280 nan 0.000 0.466 168 F N 3.496 123.479 119.950 0.054 0.000 2.421 168 F HA 0.447 4.974 4.527 0.000 0.000 0.358 168 F C 0.330 176.098 175.800 -0.053 0.000 1.115 168 F CA -1.180 56.798 58.000 -0.037 0.000 1.160 168 F CB 0.202 39.200 39.000 -0.003 0.000 1.123 168 F HN 0.340 nan 8.300 nan 0.000 0.508 169 I N 0.659 121.248 120.570 0.030 0.000 2.924 169 I HA 0.637 4.807 4.170 0.000 0.000 0.316 169 I C -0.643 175.506 176.117 0.054 0.000 1.014 169 I CA -0.867 60.423 61.300 -0.017 0.000 1.106 169 I CB 1.884 39.802 38.000 -0.137 0.000 1.311 169 I HN 0.519 nan 8.210 nan 0.000 0.502 170 K N 3.478 123.923 120.400 0.076 0.000 2.832 170 K HA 0.468 4.788 4.320 0.000 0.000 0.243 170 K C -2.770 173.881 176.600 0.085 0.000 1.117 170 K CA -1.378 54.973 56.287 0.107 0.000 1.068 170 K CB 0.963 33.507 32.500 0.074 0.000 1.286 170 K HN 0.450 nan 8.250 nan 0.000 0.553 171 P HA -0.146 nan 4.420 nan 0.000 0.263 171 P C 0.705 178.027 177.300 0.037 0.000 1.162 171 P CA -0.130 63.006 63.100 0.060 0.000 0.758 171 P CB 0.473 32.200 31.700 0.045 0.000 0.773 172 L N 1.938 123.180 121.223 0.031 0.000 2.082 172 L HA -0.237 4.103 4.340 0.000 0.000 0.223 172 L C 1.197 178.079 176.870 0.021 0.000 1.086 172 L CA 2.007 56.864 54.840 0.028 0.000 0.793 172 L CB -1.434 40.643 42.059 0.031 0.000 0.896 172 L HN 0.496 nan 8.230 nan 0.000 0.441 173 K N -1.258 119.148 120.400 0.009 0.000 2.559 173 K HA 0.774 5.094 4.320 0.000 0.000 0.249 173 K C -0.541 176.057 176.600 -0.004 0.000 0.958 173 K CA -0.043 56.247 56.287 0.006 0.000 0.901 173 K CB 2.066 34.568 32.500 0.003 0.000 1.124 173 K HN 0.035 nan 8.250 nan 0.000 0.437 174 A N 2.410 125.237 122.820 0.013 0.000 2.799 174 A HA 0.460 4.780 4.320 0.000 0.000 0.308 174 A C -1.141 176.458 177.584 0.025 0.000 1.108 174 A CA -0.702 51.344 52.037 0.015 0.000 0.600 174 A CB 0.716 19.735 19.000 0.031 0.000 1.452 174 A HN 0.614 nan 8.150 nan 0.000 0.617 175 N N -1.365 117.351 118.700 0.028 0.000 2.719 175 N HA 0.187 4.927 4.740 0.000 0.000 0.133 175 N C -0.641 174.887 175.510 0.028 0.000 1.637 175 N CA -0.226 52.839 53.050 0.024 0.000 1.184 175 N CB -0.478 38.019 38.487 0.017 0.000 0.995 175 N HN 0.507 nan 8.380 nan 0.000 0.423 176 Q N 3.302 123.115 119.800 0.022 0.000 2.282 176 Q HA -0.005 4.335 4.340 0.000 0.000 0.276 176 Q C -0.443 175.601 176.000 0.072 0.000 1.198 176 Q CA 0.369 56.181 55.803 0.015 0.000 0.943 176 Q CB -0.565 28.178 28.738 0.010 0.000 1.275 176 Q HN 0.242 nan 8.270 nan 0.000 0.424 177 Q N 2.696 122.523 119.800 0.044 0.000 2.275 177 Q HA 0.072 4.412 4.340 0.000 0.000 0.293 177 Q C -0.397 175.705 176.000 0.170 0.000 1.129 177 Q CA -0.124 55.748 55.803 0.116 0.000 0.971 177 Q CB -0.214 28.540 28.738 0.027 0.000 1.098 177 Q HN 0.445 nan 8.270 nan 0.000 0.386 178 F N 1.720 121.704 119.950 0.056 0.000 2.291 178 F HA 0.606 5.133 4.527 0.000 0.000 0.305 178 F C -0.797 175.176 175.800 0.287 0.000 1.171 178 F CA -2.119 55.953 58.000 0.120 0.000 1.090 178 F CB 0.202 39.245 39.000 0.071 0.000 1.436 178 F HN 0.429 nan 8.300 nan 0.000 0.509 179 L N 2.354 123.675 121.223 0.163 0.000 2.287 179 L HA 0.646 4.986 4.340 0.000 0.000 0.287 179 L C -0.679 176.068 176.870 -0.205 0.000 1.022 179 L CA -0.807 54.035 54.840 0.003 0.000 0.814 179 L CB 1.141 43.268 42.059 0.113 0.000 1.217 179 L HN 0.734 nan 8.230 nan 0.000 0.420 180 V N 2.490 122.232 119.914 -0.287 0.000 2.815 180 V HA 0.507 4.627 4.120 0.000 0.000 0.314 180 V C -0.968 175.089 176.094 -0.062 0.000 1.064 180 V CA -0.876 61.303 62.300 -0.203 0.000 0.952 180 V CB 1.562 33.207 31.823 -0.295 0.000 1.020 180 V HN 0.684 nan 8.190 nan 0.000 0.439 181 Y N 3.610 123.830 120.300 -0.133 0.000 2.802 181 Y HA 0.608 5.158 4.550 0.000 0.000 0.330 181 Y C 0.316 176.214 175.900 -0.002 0.000 1.193 181 Y CA -1.507 56.544 58.100 -0.082 0.000 1.427 181 Y CB -0.598 37.792 38.460 -0.116 0.000 1.357 181 Y HN 0.902 nan 8.280 nan 0.000 0.501 182 c N 3.155 121.618 118.600 -0.228 0.000 2.745 182 c HA 0.177 4.747 4.570 0.000 0.000 0.387 182 c C 0.633 174.448 174.090 -0.458 0.000 1.312 182 c CA -0.292 55.836 56.329 -0.334 0.000 2.204 182 c CB 0.121 42.436 42.510 -0.324 0.000 2.686 182 c HN 0.826 nan 8.230 nan 0.000 0.705 183 E N 0.836 120.874 120.200 -0.270 0.000 2.923 183 E HA 0.379 4.729 4.350 0.000 0.000 0.266 183 E C -1.175 175.486 176.600 0.103 0.000 1.157 183 E CA -0.409 55.908 56.400 -0.138 0.000 0.795 183 E CB 0.168 29.723 29.700 -0.242 0.000 1.454 183 E HN 0.497 nan 8.360 nan 0.000 0.386 184 I N 3.052 123.637 120.570 0.024 0.000 2.696 184 I HA 0.115 4.285 4.170 0.000 0.000 0.284 184 I C 0.687 176.845 176.117 0.068 0.000 1.129 184 I CA 0.213 61.523 61.300 0.016 0.000 1.410 184 I CB 0.751 38.727 38.000 -0.039 0.000 1.399 184 I HN 0.525 nan 8.210 nan 0.000 0.579 185 D N 2.214 122.639 120.400 0.042 0.000 2.624 185 D HA 0.527 5.167 4.640 0.000 0.000 0.257 185 D C 0.946 177.251 176.300 0.008 0.000 1.167 185 D CA -0.374 53.660 54.000 0.057 0.000 1.086 185 D CB 0.171 41.021 40.800 0.082 0.000 1.210 185 D HN 0.451 nan 8.370 nan 0.000 0.631 186 G N -1.042 107.761 108.800 0.006 0.000 2.497 186 G HA2 -0.124 3.836 3.960 0.000 0.000 0.210 186 G HA3 -0.124 3.836 3.960 0.000 0.000 0.210 186 G C 1.510 176.392 174.900 -0.030 0.000 1.177 186 G CA 0.647 45.742 45.100 -0.008 0.000 0.822 186 G HN 0.451 nan 8.290 nan 0.000 0.550 187 S N -0.005 115.671 115.700 -0.040 0.000 2.372 187 S HA 0.086 4.556 4.470 0.000 0.000 0.227 187 S C 1.789 176.340 174.600 -0.082 0.000 1.044 187 S CA 2.385 60.547 58.200 -0.063 0.000 1.050 187 S CB -0.425 62.726 63.200 -0.080 0.000 0.901 187 S HN 1.551 nan 8.310 nan 0.000 0.447 188 G N 0.468 109.207 108.800 -0.103 0.000 2.215 188 G HA2 -0.066 3.894 3.960 0.000 0.000 0.187 188 G HA3 -0.066 3.894 3.960 0.000 0.000 0.187 188 G C -0.729 174.068 174.900 -0.172 0.000 1.039 188 G CA -0.370 44.660 45.100 -0.116 0.000 0.771 188 G HN 0.449 nan 8.290 nan 0.000 0.507 189 N N 0.591 119.150 118.700 -0.235 0.000 2.372 189 N HA 0.604 5.344 4.740 0.000 0.000 0.291 189 N C 0.084 175.357 175.510 -0.395 0.000 1.024 189 N CA 0.113 52.947 53.050 -0.361 0.000 0.873 189 N CB 2.021 40.191 38.487 -0.528 0.000 1.206 189 N HN 0.357 nan 8.380 nan 0.000 0.486 190 G N 1.440 110.028 108.800 -0.352 0.000 2.547 190 G HA2 0.391 4.351 3.960 0.000 0.000 0.327 190 G HA3 0.391 4.351 3.960 0.000 0.000 0.327 190 G C -0.491 174.270 174.900 -0.232 0.000 1.118 190 G CA -0.571 44.366 45.100 -0.272 0.000 1.022 190 G HN 0.418 nan 8.290 nan 0.000 0.464 191 W N 1.178 122.373 121.300 -0.176 0.000 1.924 191 W HA 0.585 5.245 4.660 0.000 0.000 0.363 191 W C 0.982 177.376 176.519 -0.208 0.000 1.435 191 W CA 0.094 57.338 57.345 -0.168 0.000 1.497 191 W CB 0.653 30.003 29.460 -0.184 0.000 1.263 191 W HN 0.557 nan 8.180 nan 0.000 0.667 192 T N -2.421 112.194 114.554 0.101 0.000 2.889 192 T HA 0.670 5.020 4.350 0.000 0.000 0.315 192 T C -1.591 173.086 174.700 -0.038 0.000 1.291 192 T CA -0.854 61.226 62.100 -0.035 0.000 1.028 192 T CB 1.007 69.866 68.868 -0.015 0.000 1.235 192 T HN 0.277 nan 8.240 nan 0.000 0.491 193 V N 3.270 123.171 119.914 -0.022 0.000 2.919 193 V HA 0.692 4.812 4.120 0.000 0.000 0.316 193 V C 0.207 176.336 176.094 0.058 0.000 1.077 193 V CA -0.775 61.501 62.300 -0.040 0.000 0.977 193 V CB 1.567 33.412 31.823 0.036 0.000 1.039 193 V HN 1.010 nan 8.190 nan 0.000 0.441 194 F N -0.541 119.271 119.950 -0.230 0.000 2.798 194 F HA 0.535 5.062 4.527 0.000 0.000 0.328 194 F C 0.435 175.771 175.800 -0.773 0.000 1.098 194 F CA 0.070 57.806 58.000 -0.440 0.000 1.172 194 F CB 0.099 38.841 39.000 -0.430 0.000 1.072 194 F HN 0.464 nan 8.300 nan 0.000 0.555 195 Q N 1.253 120.517 119.800 -0.895 0.000 2.922 195 Q HA 0.504 4.844 4.340 0.000 0.000 0.347 195 Q C -1.426 174.200 176.000 -0.624 0.000 0.889 195 Q CA -0.559 54.843 55.803 -0.669 0.000 0.771 195 Q CB 1.452 29.958 28.738 -0.387 0.000 2.894 195 Q HN 0.047 nan 8.270 nan 0.000 0.301 196 K N -0.314 119.917 120.400 -0.283 0.000 10.588 196 K HA 0.030 4.350 4.320 0.000 0.000 1.165 196 K C -2.228 174.371 176.600 -0.002 0.000 1.889 196 K CA 0.128 56.345 56.287 -0.118 0.000 0.782 196 K CB -0.093 32.389 32.500 -0.031 0.000 1.371 196 K HN 0.511 nan 8.250 nan 0.000 0.444 197 R N 3.281 123.795 120.500 0.023 0.000 2.579 197 R HA 0.517 4.857 4.340 0.000 0.000 0.260 197 R C -0.555 175.818 176.300 0.121 0.000 1.103 197 R CA -0.643 55.518 56.100 0.102 0.000 0.942 197 R CB 1.113 31.480 30.300 0.112 0.000 1.251 197 R HN 0.477 nan 8.270 nan 0.000 0.450 198 L N 0.308 121.581 121.223 0.082 0.000 2.304 198 L HA 0.105 4.445 4.340 0.000 0.000 0.247 198 L C 1.026 177.844 176.870 -0.086 0.000 1.110 198 L CA 0.654 55.529 54.840 0.059 0.000 1.249 198 L CB -0.037 42.026 42.059 0.007 0.000 2.495 198 L HN 0.575 nan 8.230 nan 0.000 0.543 199 D N -0.741 119.467 120.400 -0.320 0.000 2.566 199 D HA 0.445 5.085 4.640 0.000 0.000 0.253 199 D C 1.640 177.479 176.300 -0.768 0.000 0.992 199 D CA 1.027 54.805 54.000 -0.371 0.000 0.940 199 D CB 0.060 40.774 40.800 -0.144 0.000 1.095 199 D HN 0.214 nan 8.370 nan 0.000 0.480 200 G N -0.218 108.155 108.800 -0.712 0.000 2.367 200 G HA2 -0.263 3.697 3.960 0.000 0.000 0.181 200 G HA3 -0.263 3.697 3.960 0.000 0.000 0.181 200 G C 1.195 176.009 174.900 -0.143 0.000 1.000 200 G CA 0.689 45.482 45.100 -0.512 0.000 0.693 200 G HN 0.539 nan 8.290 nan 0.000 0.480 201 S N 0.555 116.194 115.700 -0.101 0.000 2.563 201 S HA -0.120 4.350 4.470 0.000 0.000 0.236 201 S C 1.327 175.916 174.600 -0.019 0.000 1.085 201 S CA 1.535 59.728 58.200 -0.012 0.000 1.341 201 S CB -1.174 62.063 63.200 0.061 0.000 1.186 201 S HN 1.247 nan 8.310 nan 0.000 0.408 202 V N 4.220 124.108 119.914 -0.043 0.000 2.484 202 V HA 0.040 4.160 4.120 0.000 0.000 0.276 202 V C 0.712 176.656 176.094 -0.250 0.000 0.976 202 V CA 0.504 62.669 62.300 -0.225 0.000 1.141 202 V CB -1.275 30.302 31.823 -0.409 0.000 0.975 202 V HN 0.624 nan 8.190 nan 0.000 0.466 203 D N 5.587 125.878 120.400 -0.182 0.000 2.363 203 D HA -0.009 4.631 4.640 0.000 0.000 0.263 203 D C -0.222 175.954 176.300 -0.206 0.000 1.258 203 D CA -0.311 53.621 54.000 -0.113 0.000 0.907 203 D CB 0.423 41.142 40.800 -0.136 0.000 1.107 203 D HN 0.402 nan 8.370 nan 0.000 0.495 204 F N 3.854 123.796 119.950 -0.013 0.000 2.661 204 F HA 0.186 4.713 4.527 0.000 0.000 0.356 204 F C 1.524 177.273 175.800 -0.086 0.000 1.244 204 F CA -0.221 57.786 58.000 0.012 0.000 1.290 204 F CB 0.190 39.298 39.000 0.181 0.000 1.677 204 F HN 0.348 nan 8.300 nan 0.000 0.649 205 K N 1.373 121.682 120.400 -0.153 0.000 3.099 205 K HA 0.127 4.447 4.320 0.000 0.000 0.197 205 K C 0.130 176.523 176.600 -0.344 0.000 1.114 205 K CA -0.268 55.922 56.287 -0.163 0.000 1.024 205 K CB 0.291 32.671 32.500 -0.200 0.000 0.711 205 K HN 0.064 nan 8.250 nan 0.000 0.432 206 K N 0.772 120.887 120.400 -0.476 0.000 2.440 206 K HA 0.171 4.491 4.320 0.000 0.000 0.252 206 K C 0.333 176.834 176.600 -0.165 0.000 1.044 206 K CA -0.414 55.528 56.287 -0.575 0.000 0.962 206 K CB 0.285 32.061 32.500 -1.207 0.000 1.269 206 K HN 0.367 nan 8.250 nan 0.000 0.505 207 N N -1.480 117.177 118.700 -0.073 0.000 2.459 207 N HA 0.037 4.777 4.740 0.000 0.000 0.288 207 N C 0.952 176.673 175.510 0.352 0.000 1.186 207 N CA -0.792 52.411 53.050 0.255 0.000 0.917 207 N CB 0.576 39.215 38.487 0.254 0.000 1.219 207 N HN 0.661 nan 8.380 nan 0.000 0.525 208 W N 1.712 123.200 121.300 0.313 0.000 2.280 208 W HA -0.309 4.351 4.660 0.000 0.000 0.332 208 W C 0.839 177.534 176.519 0.295 0.000 1.300 208 W CA 1.741 59.283 57.345 0.329 0.000 1.274 208 W CB -0.432 29.166 29.460 0.231 0.000 1.141 208 W HN 0.611 nan 8.180 nan 0.000 0.474 209 I N 1.297 122.072 120.570 0.342 0.000 2.423 209 I HA -0.328 3.842 4.170 0.000 0.000 0.254 209 I C 2.585 178.758 176.117 0.094 0.000 1.151 209 I CA 1.738 63.162 61.300 0.206 0.000 1.421 209 I CB -1.089 37.048 38.000 0.228 0.000 1.079 209 I HN 0.178 nan 8.210 nan 0.000 0.431 210 Q N -1.317 118.530 119.800 0.078 0.000 2.123 210 Q HA -0.083 4.257 4.340 0.000 0.000 0.196 210 Q C 2.006 178.086 176.000 0.134 0.000 0.958 210 Q CA 1.023 56.843 55.803 0.028 0.000 0.841 210 Q CB -0.240 28.394 28.738 -0.172 0.000 0.915 210 Q HN 0.434 nan 8.270 nan 0.000 0.455 211 Y N 1.702 122.069 120.300 0.111 0.000 2.574 211 Y HA -0.116 4.434 4.550 0.000 0.000 0.294 211 Y C 2.205 178.113 175.900 0.014 0.000 1.142 211 Y CA 0.901 59.111 58.100 0.183 0.000 1.314 211 Y CB 0.058 38.586 38.460 0.113 0.000 0.991 211 Y HN 0.020 nan 8.280 nan 0.000 0.555 212 K N 0.083 120.478 120.400 -0.009 0.000 2.057 212 K HA -0.079 4.241 4.320 0.000 0.000 0.209 212 K C 1.558 178.107 176.600 -0.085 0.000 1.028 212 K CA 0.933 57.125 56.287 -0.159 0.000 0.950 212 K CB -0.050 32.380 32.500 -0.117 0.000 0.784 212 K HN -0.017 nan 8.250 nan 0.000 0.448 213 E N 0.716 120.913 120.200 -0.004 0.000 2.463 213 E HA -0.012 4.338 4.350 0.000 0.000 0.201 213 E C 0.498 177.110 176.600 0.019 0.000 1.045 213 E CA 0.857 57.254 56.400 -0.006 0.000 0.872 213 E CB -0.321 29.399 29.700 0.034 0.000 0.797 213 E HN 0.622 nan 8.360 nan 0.000 0.538 214 G N 1.066 109.924 108.800 0.097 0.000 2.721 214 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 214 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 214 G C -0.432 174.608 174.900 0.234 0.000 1.236 214 G CA -0.288 44.909 45.100 0.163 0.000 0.786 214 G HN 0.208 nan 8.290 nan 0.000 0.616 215 F N -0.164 119.864 119.950 0.131 0.000 2.824 215 F HA 0.948 5.475 4.527 0.000 0.000 0.330 215 F C 0.906 176.699 175.800 -0.013 0.000 1.175 215 F CA -0.151 57.844 58.000 -0.009 0.000 0.974 215 F CB 0.974 39.874 39.000 -0.167 0.000 1.430 215 F HN 2.530 nan 8.300 nan 0.000 0.507 216 G N 0.709 109.599 108.800 0.150 0.000 2.782 216 G HA2 0.174 4.134 3.960 0.000 0.000 0.228 216 G HA3 0.174 4.134 3.960 0.000 0.000 0.228 216 G C -1.724 173.063 174.900 -0.188 0.000 1.372 216 G CA -0.151 44.831 45.100 -0.196 0.000 0.862 216 G HN 1.801 nan 8.290 nan 0.000 0.547 217 H N -1.509 117.582 119.070 0.036 0.000 2.538 217 H HA 0.782 5.338 4.556 0.000 0.000 0.353 217 H C 0.922 176.178 175.328 -0.119 0.000 1.109 217 H CA -1.038 54.989 56.048 -0.036 0.000 1.192 217 H CB 0.824 30.565 29.762 -0.036 0.000 1.555 217 H HN 0.572 nan 8.280 nan 0.000 0.518 218 L N 1.437 122.565 121.223 -0.158 0.000 2.615 218 L HA 0.394 4.734 4.340 0.000 0.000 0.155 218 L C 0.289 177.020 176.870 -0.233 0.000 1.194 218 L CA 0.227 54.806 54.840 -0.434 0.000 1.826 218 L CB -0.122 41.651 42.059 -0.477 0.000 2.324 218 L HN 0.983 nan 8.230 nan 0.000 0.520 219 S N -2.871 112.668 115.700 -0.268 0.000 2.727 219 S HA 0.127 4.597 4.470 0.000 0.000 0.275 219 S C -2.572 171.902 174.600 -0.209 0.000 0.995 219 S CA -0.667 57.406 58.200 -0.212 0.000 0.893 219 S CB 0.730 63.802 63.200 -0.214 0.000 1.135 219 S HN 0.318 nan 8.310 nan 0.000 0.460 220 P HA 0.002 nan 4.420 nan 0.000 0.216 220 P C 1.595 178.861 177.300 -0.057 0.000 1.156 220 P CA 2.227 65.283 63.100 -0.073 0.000 0.855 220 P CB -0.349 31.316 31.700 -0.058 0.000 0.786 221 T N -1.838 112.655 114.554 -0.102 0.000 2.559 221 T HA 0.143 4.493 4.350 0.000 0.000 0.251 221 T C 1.627 176.198 174.700 -0.214 0.000 1.122 221 T CA 2.914 64.964 62.100 -0.085 0.000 1.231 221 T CB -0.855 67.961 68.868 -0.087 0.000 0.881 221 T HN 0.265 nan 8.240 nan 0.000 0.397 222 G N -0.738 107.827 108.800 -0.392 0.000 3.914 222 G HA2 0.040 4.000 3.960 0.000 0.000 0.187 222 G HA3 0.040 4.000 3.960 0.000 0.000 0.187 222 G C 0.297 174.980 174.900 -0.363 0.000 0.927 222 G CA 0.292 44.919 45.100 -0.789 0.000 0.893 222 G HN 0.650 nan 8.290 nan 0.000 0.354 223 T N 2.454 116.901 114.554 -0.177 0.000 2.708 223 T HA 0.419 4.769 4.350 0.000 0.000 0.271 223 T C 0.081 174.739 174.700 -0.069 0.000 0.985 223 T CA 2.051 64.099 62.100 -0.087 0.000 1.229 223 T CB -0.018 68.814 68.868 -0.060 0.000 0.934 223 T HN 1.144 nan 8.240 nan 0.000 0.522 224 T N 3.281 117.831 114.554 -0.006 0.000 3.949 224 T HA 0.028 4.378 4.350 0.000 0.000 0.403 224 T C -0.739 174.072 174.700 0.186 0.000 0.951 224 T CA -0.756 61.388 62.100 0.073 0.000 1.017 224 T CB 0.127 69.025 68.868 0.049 0.000 1.277 224 T HN 0.630 nan 8.240 nan 0.000 0.434 225 E N 3.017 123.329 120.200 0.188 0.000 2.481 225 E HA 0.527 4.877 4.350 0.000 0.000 0.263 225 E C -0.085 176.705 176.600 0.317 0.000 0.992 225 E CA 0.592 57.157 56.400 0.275 0.000 0.938 225 E CB 0.385 30.267 29.700 0.303 0.000 0.933 225 E HN 0.541 nan 8.360 nan 0.000 0.453 226 F N 1.391 121.461 119.950 0.200 0.000 2.769 226 F HA 0.409 4.936 4.527 0.000 0.000 0.313 226 F C -2.328 173.557 175.800 0.142 0.000 1.146 226 F CA -1.065 56.927 58.000 -0.014 0.000 0.934 226 F CB 1.152 40.132 39.000 -0.034 0.000 1.283 226 F HN 0.510 nan 8.300 nan 0.000 0.443 227 W N 7.259 128.319 121.300 -0.400 0.000 2.521 227 W HA 0.316 4.976 4.660 0.000 0.000 0.310 227 W C -0.344 176.080 176.519 -0.158 0.000 1.000 227 W CA -0.901 56.164 57.345 -0.466 0.000 1.353 227 W CB 1.873 30.839 29.460 -0.824 0.000 1.276 227 W HN 0.921 nan 8.180 nan 0.000 0.417 228 L N 5.446 126.592 121.223 -0.128 0.000 2.197 228 L HA 0.050 4.390 4.340 0.000 0.000 0.215 228 L C 0.955 177.769 176.870 -0.093 0.000 1.095 228 L CA 2.720 57.682 54.840 0.203 0.000 0.764 228 L CB -0.748 41.500 42.059 0.316 0.000 0.897 228 L HN 0.704 nan 8.230 nan 0.000 0.436 229 G N -0.972 107.538 108.800 -0.483 0.000 3.322 229 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 229 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 229 G C 0.409 175.121 174.900 -0.312 0.000 1.015 229 G CA 0.033 45.052 45.100 -0.135 0.000 0.826 229 G HN 0.493 nan 8.290 nan 0.000 0.538 230 N N 0.617 119.121 118.700 -0.326 0.000 2.122 230 N HA -0.336 4.404 4.740 0.000 0.000 0.199 230 N C 1.964 176.951 175.510 -0.870 0.000 1.007 230 N CA 1.985 54.553 53.050 -0.803 0.000 0.892 230 N CB -0.104 37.553 38.487 -1.383 0.000 1.050 230 N HN 0.752 nan 8.380 nan 0.000 0.468 231 E N 1.703 121.469 120.200 -0.723 0.000 2.013 231 E HA -0.214 4.136 4.350 0.000 0.000 0.202 231 E C 1.599 178.033 176.600 -0.276 0.000 1.018 231 E CA 1.716 57.897 56.400 -0.365 0.000 0.834 231 E CB -0.179 29.430 29.700 -0.153 0.000 0.770 231 E HN 0.241 nan 8.360 nan 0.000 0.459 232 K N 0.058 120.233 120.400 -0.376 0.000 2.052 232 K HA -0.194 4.126 4.320 0.000 0.000 0.215 232 K C 2.322 178.748 176.600 -0.290 0.000 1.053 232 K CA 2.156 58.105 56.287 -0.563 0.000 0.934 232 K CB -0.600 31.460 32.500 -0.733 0.000 0.717 232 K HN 0.275 nan 8.250 nan 0.000 0.450 233 I N 0.600 121.031 120.570 -0.232 0.000 2.381 233 I HA -0.337 3.833 4.170 0.000 0.000 0.255 233 I C 2.519 178.597 176.117 -0.065 0.000 1.140 233 I CA 1.376 62.582 61.300 -0.158 0.000 1.404 233 I CB -0.595 37.232 38.000 -0.289 0.000 1.075 233 I HN 0.328 nan 8.210 nan 0.000 0.433 234 H N 2.257 121.230 119.070 -0.162 0.000 2.260 234 H HA -0.116 4.440 4.556 0.000 0.000 0.304 234 H C 1.882 177.184 175.328 -0.043 0.000 1.059 234 H CA 1.702 57.714 56.048 -0.060 0.000 1.305 234 H CB -0.533 29.231 29.762 0.004 0.000 1.388 234 H HN 0.112 nan 8.280 nan 0.000 0.496 235 L N 1.190 122.145 121.223 -0.446 0.000 2.556 235 L HA -0.069 4.271 4.340 0.000 0.000 0.230 235 L C 1.380 178.118 176.870 -0.220 0.000 1.163 235 L CA 1.425 56.004 54.840 -0.435 0.000 0.819 235 L CB -1.286 40.635 42.059 -0.230 0.000 0.939 235 L HN 0.567 nan 8.230 nan 0.000 0.452 236 I N -5.015 115.453 120.570 -0.169 0.000 3.399 236 I HA 0.489 4.659 4.170 0.000 0.000 0.345 236 I C 0.810 176.689 176.117 -0.397 0.000 1.512 236 I CA 0.058 61.253 61.300 -0.175 0.000 1.047 236 I CB 0.323 38.310 38.000 -0.022 0.000 1.552 236 I HN 0.067 nan 8.210 nan 0.000 0.494 237 S N 0.714 116.210 115.700 -0.340 0.000 2.208 237 S HA -0.012 4.458 4.470 0.000 0.000 0.234 237 S C 1.061 175.647 174.600 -0.024 0.000 0.907 237 S CA 0.620 58.636 58.200 -0.306 0.000 1.616 237 S CB 0.072 63.278 63.200 0.010 0.000 1.218 237 S HN 0.655 nan 8.310 nan 0.000 0.588 238 T N 0.767 115.290 114.554 -0.051 0.000 3.231 238 T HA 0.282 4.632 4.350 0.000 0.000 0.292 238 T C 0.118 174.818 174.700 -0.001 0.000 1.001 238 T CA -0.382 61.736 62.100 0.031 0.000 0.920 238 T CB -0.036 68.888 68.868 0.093 0.000 1.140 238 T HN 0.431 nan 8.240 nan 0.000 0.525 239 Q N 1.553 121.349 119.800 -0.006 0.000 2.664 239 Q HA 0.530 4.870 4.340 0.000 0.000 0.223 239 Q C 0.546 176.593 176.000 0.078 0.000 1.298 239 Q CA -0.056 55.758 55.803 0.019 0.000 0.965 239 Q CB 0.399 29.147 28.738 0.017 0.000 1.510 239 Q HN 0.300 nan 8.270 nan 0.000 0.567 240 S N 1.748 117.488 115.700 0.067 0.000 2.857 240 S HA -0.296 4.174 4.470 0.000 0.000 0.268 240 S C 0.657 175.314 174.600 0.095 0.000 1.297 240 S CA 1.215 59.458 58.200 0.073 0.000 1.280 240 S CB -1.505 61.735 63.200 0.065 0.000 1.562 240 S HN 1.903 nan 8.310 nan 0.000 0.661 241 A N -0.843 122.056 122.820 0.131 0.000 2.466 241 A HA -0.185 4.135 4.320 0.000 0.000 0.295 241 A C -0.022 177.659 177.584 0.161 0.000 1.465 241 A CA 1.278 53.416 52.037 0.168 0.000 0.744 241 A CB -2.073 17.004 19.000 0.128 0.000 1.098 241 A HN 1.132 nan 8.150 nan 0.000 0.402 242 I N 2.423 123.097 120.570 0.174 0.000 2.294 242 I HA 0.268 4.438 4.170 0.000 0.000 0.295 242 I C -1.537 174.597 176.117 0.029 0.000 1.098 242 I CA -2.261 59.078 61.300 0.065 0.000 1.277 242 I CB 0.357 38.355 38.000 -0.003 0.000 1.434 242 I HN 0.313 nan 8.210 nan 0.000 0.498 243 P HA -0.211 nan 4.420 nan 0.000 0.251 243 P C -0.771 176.568 177.300 0.065 0.000 1.105 243 P CA 1.097 64.251 63.100 0.089 0.000 0.775 243 P CB -0.069 31.614 31.700 -0.029 0.000 0.689 244 Y N 2.563 122.971 120.300 0.179 0.000 2.613 244 Y HA 0.687 5.237 4.550 0.000 0.000 0.359 244 Y C 1.152 177.186 175.900 0.223 0.000 1.289 244 Y CA -0.162 58.040 58.100 0.170 0.000 1.460 244 Y CB 0.738 39.273 38.460 0.125 0.000 1.622 244 Y HN 0.558 nan 8.280 nan 0.000 0.631 245 A N -0.014 122.996 122.820 0.316 0.000 2.601 245 A HA 0.613 4.933 4.320 0.000 0.000 0.291 245 A C -2.407 175.191 177.584 0.023 0.000 1.075 245 A CA -0.606 51.586 52.037 0.258 0.000 0.671 245 A CB 1.179 20.307 19.000 0.214 0.000 1.277 245 A HN 0.596 nan 8.150 nan 0.000 0.417 246 L N -0.128 121.199 121.223 0.172 0.000 2.346 246 L HA 0.913 5.253 4.340 0.000 0.000 0.274 246 L C -0.088 176.853 176.870 0.118 0.000 1.007 246 L CA -0.327 54.570 54.840 0.096 0.000 0.818 246 L CB 1.703 44.007 42.059 0.408 0.000 1.284 246 L HN 0.731 nan 8.230 nan 0.000 0.424 247 R N 3.834 124.333 120.500 -0.001 0.000 2.868 247 R HA 0.496 4.836 4.340 0.000 0.000 0.289 247 R C -1.390 174.802 176.300 -0.181 0.000 1.443 247 R CA -0.484 55.559 56.100 -0.095 0.000 1.651 247 R CB 0.413 30.594 30.300 -0.199 0.000 1.242 247 R HN 0.641 nan 8.270 nan 0.000 0.621 248 V N 3.195 123.045 119.914 -0.106 0.000 2.486 248 V HA -0.076 4.044 4.120 0.000 0.000 0.290 248 V C 0.569 176.465 176.094 -0.329 0.000 0.991 248 V CA 1.052 63.226 62.300 -0.210 0.000 1.142 248 V CB 0.194 31.898 31.823 -0.198 0.000 0.926 248 V HN 0.643 nan 8.190 nan 0.000 0.472 249 E N 3.514 123.496 120.200 -0.364 0.000 2.243 249 E HA 0.772 5.122 4.350 0.000 0.000 0.260 249 E C -0.641 175.690 176.600 -0.449 0.000 0.985 249 E CA -0.780 55.394 56.400 -0.377 0.000 0.858 249 E CB 2.180 31.682 29.700 -0.331 0.000 1.210 249 E HN 0.394 nan 8.360 nan 0.000 0.411 250 L N 0.239 121.191 121.223 -0.451 0.000 2.786 250 L HA 0.497 4.837 4.340 0.000 0.000 0.259 250 L C -1.288 175.393 176.870 -0.315 0.000 1.099 250 L CA -0.178 54.351 54.840 -0.518 0.000 0.995 250 L CB 1.831 43.281 42.059 -1.015 0.000 1.580 250 L HN 0.803 nan 8.230 nan 0.000 0.373 251 E N -1.234 118.830 120.200 -0.226 0.000 1.975 251 E HA 0.375 4.725 4.350 0.000 0.000 0.240 251 E C -2.354 174.363 176.600 0.194 0.000 1.652 251 E CA 0.067 56.497 56.400 0.051 0.000 0.996 251 E CB 0.901 30.571 29.700 -0.049 0.000 1.487 251 E HN 0.742 nan 8.360 nan 0.000 0.533 252 D N -1.180 119.290 120.400 0.116 0.000 2.879 252 D HA 0.091 4.731 4.640 0.000 0.000 0.346 252 D C -0.859 175.384 176.300 -0.095 0.000 1.390 252 D CA -0.540 53.519 54.000 0.098 0.000 0.838 252 D CB -0.665 40.501 40.800 0.611 0.000 1.416 252 D HN 0.500 nan 8.370 nan 0.000 0.493 253 W N 0.454 121.888 121.300 0.223 0.000 3.387 253 W HA 0.418 5.078 4.660 0.000 0.000 0.403 253 W C 0.622 177.241 176.519 0.166 0.000 1.073 253 W CA -0.408 57.023 57.345 0.144 0.000 1.866 253 W CB -0.495 29.011 29.460 0.076 0.000 0.981 253 W HN 0.184 nan 8.180 nan 0.000 0.802 254 N N -0.864 118.013 118.700 0.295 0.000 1.986 254 N HA 0.180 4.920 4.740 0.000 0.000 0.227 254 N C 1.179 176.759 175.510 0.117 0.000 1.387 254 N CA 0.778 53.947 53.050 0.197 0.000 0.810 254 N CB 1.283 39.879 38.487 0.182 0.000 1.140 254 N HN 0.260 nan 8.380 nan 0.000 0.504 255 G N 1.508 110.375 108.800 0.110 0.000 2.992 255 G HA2 -0.226 3.734 3.960 0.000 0.000 0.229 255 G HA3 -0.226 3.734 3.960 0.000 0.000 0.229 255 G C -0.113 174.843 174.900 0.093 0.000 1.969 255 G CA -0.603 44.544 45.100 0.079 0.000 1.603 255 G HN 0.205 nan 8.290 nan 0.000 0.573 256 R N 1.983 122.541 120.500 0.097 0.000 2.740 256 R HA 0.424 4.764 4.340 0.000 0.000 0.263 256 R C 1.009 177.483 176.300 0.291 0.000 0.997 256 R CA 1.406 57.593 56.100 0.146 0.000 1.108 256 R CB 0.247 30.602 30.300 0.091 0.000 0.969 256 R HN 0.797 nan 8.270 nan 0.000 0.431 257 T N -2.052 112.656 114.554 0.257 0.000 2.724 257 T HA 0.700 5.050 4.350 0.000 0.000 0.274 257 T C -0.058 174.758 174.700 0.193 0.000 0.984 257 T CA -0.719 61.486 62.100 0.176 0.000 1.024 257 T CB 2.085 70.959 68.868 0.010 0.000 1.320 257 T HN 0.456 nan 8.240 nan 0.000 0.555 258 S N -1.018 114.627 115.700 -0.090 0.000 3.576 258 S HA 0.858 5.328 4.470 0.000 0.000 0.321 258 S C -0.956 173.528 174.600 -0.194 0.000 1.174 258 S CA -0.428 57.708 58.200 -0.105 0.000 1.102 258 S CB 1.066 64.089 63.200 -0.295 0.000 1.467 258 S HN 1.287 nan 8.310 nan 0.000 0.701 259 T N -0.085 114.344 114.554 -0.209 0.000 3.402 259 T HA 0.533 4.883 4.350 0.000 0.000 0.413 259 T C -2.366 172.254 174.700 -0.134 0.000 1.695 259 T CA 0.036 62.016 62.100 -0.199 0.000 1.127 259 T CB 0.547 69.324 68.868 -0.151 0.000 1.562 259 T HN 1.197 nan 8.240 nan 0.000 0.470 260 A N 3.894 126.635 122.820 -0.132 0.000 2.381 260 A HA 0.760 5.080 4.320 0.000 0.000 0.299 260 A C -1.025 176.444 177.584 -0.191 0.000 1.049 260 A CA -0.657 51.351 52.037 -0.047 0.000 0.715 260 A CB 1.311 20.481 19.000 0.282 0.000 1.222 260 A HN 0.759 nan 8.150 nan 0.000 0.428 261 D N 0.055 120.151 120.400 -0.507 0.000 2.326 261 D HA 0.756 5.396 4.640 0.000 0.000 0.251 261 D C -1.299 174.507 176.300 -0.823 0.000 1.023 261 D CA 0.485 54.226 54.000 -0.432 0.000 0.966 261 D CB 0.982 41.588 40.800 -0.324 0.000 1.156 261 D HN 0.427 nan 8.370 nan 0.000 0.494 262 Y N -0.532 119.642 120.300 -0.211 0.000 2.480 262 Y HA 0.547 5.097 4.550 0.000 0.000 0.329 262 Y C -0.132 175.659 175.900 -0.181 0.000 1.127 262 Y CA -1.069 56.836 58.100 -0.326 0.000 1.037 262 Y CB 1.509 39.724 38.460 -0.410 0.000 1.320 262 Y HN 0.457 nan 8.280 nan 0.000 0.446 263 A N 1.554 124.226 122.820 -0.247 0.000 2.326 263 A HA 0.778 5.098 4.320 0.000 0.000 0.303 263 A C -0.226 177.337 177.584 -0.036 0.000 1.164 263 A CA -0.894 51.044 52.037 -0.165 0.000 0.929 263 A CB 0.178 18.895 19.000 -0.472 0.000 1.363 263 A HN 0.855 nan 8.150 nan 0.000 0.498 264 M N -0.836 118.745 119.600 -0.032 0.000 2.351 264 M HA -0.167 4.314 4.480 0.000 0.000 0.181 264 M C -0.530 175.873 176.300 0.172 0.000 0.852 264 M CA 0.548 55.882 55.300 0.057 0.000 0.520 264 M CB -1.978 30.627 32.600 0.008 0.000 1.076 264 M HN 0.497 nan 8.290 nan 0.000 0.881 265 F N 1.209 121.237 119.950 0.130 0.000 2.399 265 F HA 0.613 5.140 4.527 0.000 0.000 0.342 265 F C 0.605 176.483 175.800 0.130 0.000 1.106 265 F CA 0.072 58.161 58.000 0.148 0.000 1.196 265 F CB 0.634 39.742 39.000 0.180 0.000 1.163 265 F HN 0.326 nan 8.300 nan 0.000 0.547 266 K N 3.399 123.616 120.400 -0.304 0.000 2.625 266 K HA 0.572 4.892 4.320 0.000 0.000 0.284 266 K C -2.267 174.165 176.600 -0.279 0.000 0.984 266 K CA -0.867 55.382 56.287 -0.062 0.000 0.865 266 K CB 2.099 34.622 32.500 0.039 0.000 1.468 266 K HN 0.437 nan 8.250 nan 0.000 0.407 267 V N 1.939 121.851 119.914 -0.003 0.000 2.525 267 V HA 0.622 4.742 4.120 0.000 0.000 0.299 267 V C -0.108 176.061 176.094 0.125 0.000 1.034 267 V CA -0.151 62.182 62.300 0.055 0.000 0.863 267 V CB 1.404 33.300 31.823 0.122 0.000 0.999 267 V HN 0.838 nan 8.190 nan 0.000 0.423 268 G N 7.884 116.747 108.800 0.106 0.000 2.414 268 G HA2 0.343 4.303 3.960 0.000 0.000 0.236 268 G HA3 0.343 4.303 3.960 0.000 0.000 0.236 268 G C -2.386 172.493 174.900 -0.034 0.000 1.293 268 G CA -0.620 44.504 45.100 0.041 0.000 0.869 268 G HN 0.630 nan 8.290 nan 0.000 0.556 269 P HA -0.024 nan 4.420 nan 0.000 0.269 269 P C 0.666 177.835 177.300 -0.219 0.000 1.211 269 P CA -0.054 62.775 63.100 -0.452 0.000 0.781 269 P CB 0.959 32.437 31.700 -0.370 0.000 0.877 270 E N 1.561 121.626 120.200 -0.225 0.000 2.233 270 E HA -0.275 4.075 4.350 0.000 0.000 0.199 270 E C 1.703 178.164 176.600 -0.231 0.000 1.004 270 E CA 1.495 57.578 56.400 -0.529 0.000 0.819 270 E CB -0.369 29.232 29.700 -0.166 0.000 0.738 270 E HN 0.495 nan 8.360 nan 0.000 0.478 271 A N 1.654 124.397 122.820 -0.127 0.000 1.908 271 A HA -0.296 4.024 4.320 0.000 0.000 0.211 271 A C 1.977 179.514 177.584 -0.079 0.000 1.225 271 A CA 1.959 53.950 52.037 -0.077 0.000 0.689 271 A CB -1.279 17.692 19.000 -0.049 0.000 0.843 271 A HN 0.460 nan 8.150 nan 0.000 0.472 272 D N -1.344 119.020 120.400 -0.059 0.000 2.429 272 D HA -0.065 4.575 4.640 0.000 0.000 0.230 272 D C 0.367 176.657 176.300 -0.017 0.000 1.005 272 D CA 0.995 54.977 54.000 -0.030 0.000 0.963 272 D CB -0.141 40.652 40.800 -0.012 0.000 0.872 272 D HN 0.308 nan 8.370 nan 0.000 0.524 273 K N -2.130 118.230 120.400 -0.067 0.000 1.889 273 K HA -0.240 4.080 4.320 0.000 0.000 0.830 273 K C -0.712 175.850 176.600 -0.064 0.000 2.106 273 K CA 0.310 56.579 56.287 -0.030 0.000 1.379 273 K CB -1.697 30.858 32.500 0.092 0.000 2.598 273 K HN 0.110 nan 8.250 nan 0.000 0.232 274 Y N 1.465 121.963 120.300 0.330 0.000 2.897 274 Y HA 0.198 4.748 4.550 0.000 0.000 0.372 274 Y C 1.107 177.230 175.900 0.372 0.000 1.034 274 Y CA -0.238 57.965 58.100 0.170 0.000 1.627 274 Y CB 0.120 38.502 38.460 -0.130 0.000 1.474 274 Y HN 0.179 nan 8.280 nan 0.000 0.517 275 R N 1.988 122.758 120.500 0.448 0.000 2.347 275 R HA 0.261 4.601 4.340 0.000 0.000 0.304 275 R C -0.638 175.788 176.300 0.209 0.000 1.072 275 R CA -0.538 55.807 56.100 0.409 0.000 0.980 275 R CB 0.427 30.838 30.300 0.185 0.000 0.986 275 R HN 0.340 nan 8.270 nan 0.000 0.448 276 L N 2.017 123.194 121.223 -0.076 0.000 2.466 276 L HA 0.472 4.812 4.340 0.000 0.000 0.257 276 L C 0.272 176.924 176.870 -0.364 0.000 1.189 276 L CA -0.147 54.447 54.840 -0.409 0.000 0.813 276 L CB 0.788 42.279 42.059 -0.948 0.000 1.118 276 L HN 0.695 nan 8.230 nan 0.000 0.471 277 T N 0.981 115.311 114.554 -0.373 0.000 3.160 277 T HA 0.549 4.899 4.350 0.000 0.000 0.346 277 T C -0.895 173.695 174.700 -0.184 0.000 1.027 277 T CA -0.526 61.417 62.100 -0.262 0.000 1.287 277 T CB -0.419 68.371 68.868 -0.130 0.000 0.997 277 T HN 0.800 nan 8.240 nan 0.000 0.518 278 Y N 2.196 122.392 120.300 -0.175 0.000 2.675 278 Y HA 0.926 5.476 4.550 0.000 0.000 0.328 278 Y C 0.818 176.730 175.900 0.021 0.000 1.092 278 Y CA -1.165 56.880 58.100 -0.092 0.000 1.190 278 Y CB 0.834 39.243 38.460 -0.084 0.000 1.350 278 Y HN 0.314 nan 8.280 nan 0.000 0.525 279 A N 0.036 123.130 122.820 0.456 0.000 1.970 279 A HA 0.435 4.755 4.320 0.000 0.000 0.204 279 A C -0.783 177.191 177.584 0.651 0.000 1.325 279 A CA 0.979 53.288 52.037 0.454 0.000 0.767 279 A CB -0.267 18.982 19.000 0.415 0.000 0.949 279 A HN 0.949 nan 8.150 nan 0.000 0.481 280 Y N -4.469 116.037 120.300 0.343 0.000 2.620 280 Y HA 0.597 5.147 4.550 0.000 0.000 0.331 280 Y C -0.867 175.065 175.900 0.053 0.000 1.173 280 Y CA -2.527 55.730 58.100 0.261 0.000 1.076 280 Y CB -0.043 38.518 38.460 0.168 0.000 1.336 280 Y HN 0.135 nan 8.280 nan 0.000 0.459 281 F N 2.405 122.349 119.950 -0.009 0.000 2.471 281 F HA 0.609 5.136 4.527 0.000 0.000 0.353 281 F C 0.228 175.923 175.800 -0.174 0.000 1.113 281 F CA -0.014 57.723 58.000 -0.439 0.000 1.262 281 F CB 0.985 39.907 39.000 -0.130 0.000 1.146 281 F HN 0.797 nan 8.300 nan 0.000 0.578 282 A N 4.878 127.086 122.820 -1.020 0.000 3.308 282 A HA 0.630 4.950 4.320 0.000 0.000 0.275 282 A C 0.242 177.443 177.584 -0.638 0.000 0.950 282 A CA 0.138 51.856 52.037 -0.532 0.000 0.987 282 A CB -0.635 18.224 19.000 -0.236 0.000 1.146 282 A HN 1.919 nan 8.150 nan 0.000 0.488 283 G N -0.529 107.769 108.800 -0.837 0.000 2.710 283 G HA2 0.553 4.513 3.960 0.000 0.000 0.668 283 G HA3 0.553 4.513 3.960 0.000 0.000 0.668 283 G C 0.723 175.378 174.900 -0.408 0.000 1.320 283 G CA 0.266 45.122 45.100 -0.407 0.000 0.860 283 G HN 2.669 nan 8.290 nan 0.000 0.538 284 G N -0.592 108.167 108.800 -0.069 0.000 3.421 284 G HA2 0.385 4.345 3.960 0.000 0.000 0.686 284 G HA3 0.385 4.345 3.960 0.000 0.000 0.686 284 G C 0.444 175.480 174.900 0.227 0.000 1.056 284 G CA 0.622 45.741 45.100 0.033 0.000 0.891 284 G HN 2.131 nan 8.290 nan 0.000 0.514 285 D N 1.030 121.551 120.400 0.202 0.000 2.403 285 D HA 0.011 4.651 4.640 0.000 0.000 0.227 285 D C 2.045 178.586 176.300 0.402 0.000 0.995 285 D CA 1.107 55.273 54.000 0.276 0.000 0.928 285 D CB -0.158 40.779 40.800 0.227 0.000 0.887 285 D HN 1.040 nan 8.370 nan 0.000 0.529 286 A N 0.992 123.993 122.820 0.301 0.000 1.940 286 A HA 0.235 4.555 4.320 0.000 0.000 0.219 286 A C 1.498 179.333 177.584 0.419 0.000 1.176 286 A CA 1.695 53.803 52.037 0.118 0.000 0.631 286 A CB -0.875 18.058 19.000 -0.111 0.000 0.814 286 A HN 0.779 nan 8.150 nan 0.000 0.446 287 G N -1.824 107.289 108.800 0.522 0.000 2.612 287 G HA2 0.185 4.145 3.960 0.000 0.000 0.686 287 G HA3 0.185 4.145 3.960 0.000 0.000 0.686 287 G C -0.996 174.050 174.900 0.244 0.000 1.274 287 G CA 0.029 45.378 45.100 0.415 0.000 0.849 287 G HN 0.730 nan 8.290 nan 0.000 0.595 288 D N -0.181 120.078 120.400 -0.236 0.000 2.404 288 D HA 0.655 5.295 4.640 0.000 0.000 0.267 288 D C 0.852 177.092 176.300 -0.100 0.000 1.194 288 D CA 0.545 54.343 54.000 -0.337 0.000 0.910 288 D CB 0.594 40.723 40.800 -1.119 0.000 1.090 288 D HN 1.041 nan 8.370 nan 0.000 0.511 289 A N 2.434 125.088 122.820 -0.276 0.000 2.307 289 A HA 0.129 4.449 4.320 0.000 0.000 0.218 289 A C 0.906 178.571 177.584 0.134 0.000 1.228 289 A CA -0.060 51.791 52.037 -0.310 0.000 0.857 289 A CB -0.471 17.959 19.000 -0.949 0.000 0.897 289 A HN 0.477 nan 8.150 nan 0.000 0.495 290 F N -0.508 119.462 119.950 0.033 0.000 2.797 290 F HA 0.139 4.666 4.527 0.000 0.000 0.302 290 F C 1.146 177.103 175.800 0.261 0.000 1.130 290 F CA 0.322 58.481 58.000 0.266 0.000 1.387 290 F CB 0.198 39.390 39.000 0.320 0.000 1.107 290 F HN 0.322 nan 8.300 nan 0.000 0.577 291 D N -0.246 120.357 120.400 0.339 0.000 2.501 291 D HA 0.370 5.010 4.640 0.000 0.000 0.226 291 D C 0.668 177.046 176.300 0.131 0.000 1.198 291 D CA 0.603 54.743 54.000 0.232 0.000 0.830 291 D CB -0.025 40.904 40.800 0.215 0.000 1.014 291 D HN 0.208 nan 8.370 nan 0.000 0.496 292 G N 0.364 109.230 108.800 0.109 0.000 2.814 292 G HA2 -0.103 3.857 3.960 0.000 0.000 0.677 292 G HA3 -0.103 3.857 3.960 0.000 0.000 0.677 292 G C -0.815 174.163 174.900 0.131 0.000 1.429 292 G CA -0.485 44.656 45.100 0.068 0.000 0.868 292 G HN 0.283 nan 8.290 nan 0.000 0.553 293 F N 0.492 120.342 119.950 -0.168 0.000 2.749 293 F HA 0.447 4.974 4.527 0.000 0.000 0.339 293 F C -0.646 174.910 175.800 -0.408 0.000 1.211 293 F CA -0.732 57.079 58.000 -0.314 0.000 1.099 293 F CB 1.712 40.438 39.000 -0.456 0.000 1.359 293 F HN 0.629 nan 8.300 nan 0.000 0.549 294 D N 4.486 124.576 120.400 -0.516 0.000 2.338 294 D HA 0.208 4.848 4.640 0.000 0.000 0.255 294 D C 0.394 176.501 176.300 -0.321 0.000 1.237 294 D CA 0.451 54.263 54.000 -0.314 0.000 0.883 294 D CB 0.496 41.153 40.800 -0.238 0.000 1.087 294 D HN 0.356 nan 8.370 nan 0.000 0.485 295 F N 1.674 121.630 119.950 0.011 0.000 2.797 295 F HA 0.219 4.746 4.527 0.000 0.000 0.302 295 F C 2.141 177.948 175.800 0.013 0.000 1.130 295 F CA 0.328 58.351 58.000 0.038 0.000 1.387 295 F CB 0.189 39.202 39.000 0.022 0.000 1.107 295 F HN 0.659 nan 8.300 nan 0.000 0.577 296 G N 0.228 109.099 108.800 0.119 0.000 2.396 296 G HA2 -0.445 3.515 3.960 0.000 0.000 0.242 296 G HA3 -0.445 3.515 3.960 0.000 0.000 0.242 296 G C 1.152 176.103 174.900 0.086 0.000 1.069 296 G CA 0.715 45.861 45.100 0.078 0.000 0.633 296 G HN 0.326 nan 8.290 nan 0.000 0.517 297 D N 0.916 121.385 120.400 0.115 0.000 2.220 297 D HA 0.214 4.854 4.640 0.000 0.000 0.198 297 D C 0.907 177.250 176.300 0.072 0.000 1.001 297 D CA 2.018 56.066 54.000 0.081 0.000 0.875 297 D CB 0.001 40.835 40.800 0.057 0.000 0.921 297 D HN 0.745 nan 8.370 nan 0.000 0.454 298 D N -4.350 116.099 120.400 0.081 0.000 2.722 298 D HA 0.116 4.756 4.640 0.000 0.000 0.231 298 D C -2.287 174.046 176.300 0.055 0.000 1.218 298 D CA -1.206 52.837 54.000 0.071 0.000 0.753 298 D CB 1.345 42.206 40.800 0.102 0.000 1.471 298 D HN -0.348 nan 8.370 nan 0.000 0.455 299 P HA -0.145 nan 4.420 nan 0.000 0.217 299 P C 0.682 177.973 177.300 -0.015 0.000 1.151 299 P CA 1.192 64.284 63.100 -0.012 0.000 0.849 299 P CB 0.152 31.834 31.700 -0.031 0.000 0.787 300 S N -1.095 114.605 115.700 -0.000 0.000 2.603 300 S HA -0.095 4.375 4.470 0.000 0.000 0.229 300 S C 1.028 175.665 174.600 0.061 0.000 0.972 300 S CA 0.729 58.896 58.200 -0.056 0.000 0.935 300 S CB -1.029 62.133 63.200 -0.064 0.000 0.769 300 S HN 0.215 nan 8.310 nan 0.000 0.536 301 D N 1.313 121.784 120.400 0.118 0.000 2.400 301 D HA 0.027 4.667 4.640 0.000 0.000 0.242 301 D C 1.350 177.730 176.300 0.133 0.000 1.077 301 D CA 0.822 54.934 54.000 0.186 0.000 0.943 301 D CB 0.058 40.969 40.800 0.185 0.000 0.882 301 D HN 0.445 nan 8.370 nan 0.000 0.529 302 K N -1.628 118.803 120.400 0.053 0.000 2.598 302 K HA 0.007 4.327 4.320 0.000 0.000 0.214 302 K C 1.271 177.871 176.600 0.001 0.000 1.575 302 K CA -0.236 56.058 56.287 0.011 0.000 1.042 302 K CB -0.016 32.455 32.500 -0.048 0.000 1.338 302 K HN -0.020 nan 8.250 nan 0.000 0.590 303 F N 1.202 121.011 119.950 -0.236 0.000 2.186 303 F HA 0.038 4.565 4.527 0.000 0.000 0.299 303 F C 1.051 176.688 175.800 -0.271 0.000 1.090 303 F CA 1.272 59.078 58.000 -0.323 0.000 1.307 303 F CB -0.044 38.641 39.000 -0.525 0.000 1.019 303 F HN -0.055 nan 8.300 nan 0.000 0.489 304 F N 0.808 120.603 119.950 -0.259 0.000 2.074 304 F HA -0.021 4.506 4.527 0.000 0.000 0.290 304 F C 2.639 178.265 175.800 -0.290 0.000 1.118 304 F CA 1.580 59.370 58.000 -0.351 0.000 1.199 304 F CB -1.796 37.114 39.000 -0.150 0.000 1.012 304 F HN -0.068 nan 8.300 nan 0.000 0.472 305 T N -0.435 114.141 114.554 0.037 0.000 3.736 305 T HA -0.060 4.290 4.350 0.000 0.000 0.263 305 T C 0.458 174.999 174.700 -0.265 0.000 1.195 305 T CA 0.285 62.330 62.100 -0.092 0.000 0.986 305 T CB -1.747 67.170 68.868 0.081 0.000 0.990 305 T HN 0.220 nan 8.240 nan 0.000 0.582 306 S N -0.407 115.115 115.700 -0.296 0.000 2.541 306 S HA 0.415 4.885 4.470 0.000 0.000 0.283 306 S C 0.121 174.428 174.600 -0.488 0.000 1.196 306 S CA -0.832 57.206 58.200 -0.269 0.000 1.062 306 S CB 1.066 64.164 63.200 -0.171 0.000 1.009 306 S HN 0.547 nan 8.310 nan 0.000 0.502 307 H N 0.803 119.685 119.070 -0.314 0.000 2.740 307 H HA 0.331 4.887 4.556 0.000 0.000 0.265 307 H C 0.239 175.184 175.328 -0.637 0.000 0.978 307 H CA -0.129 55.582 56.048 -0.563 0.000 1.198 307 H CB 0.089 29.142 29.762 -1.183 0.000 1.467 307 H HN 0.629 nan 8.280 nan 0.000 0.511 308 N N 0.883 119.337 118.700 -0.410 0.000 2.442 308 N HA 0.170 4.910 4.740 0.000 0.000 0.265 308 N C 1.162 176.414 175.510 -0.430 0.000 1.138 308 N CA 1.096 53.775 53.050 -0.619 0.000 0.956 308 N CB 0.537 38.580 38.487 -0.740 0.000 1.067 308 N HN 0.519 nan 8.380 nan 0.000 0.474 309 G N 3.127 111.675 108.800 -0.420 0.000 2.199 309 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 309 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 309 G C -0.073 174.749 174.900 -0.130 0.000 0.982 309 G CA 0.082 45.041 45.100 -0.236 0.000 0.632 309 G HN 0.533 nan 8.290 nan 0.000 0.529 310 M N 2.109 121.629 119.600 -0.133 0.000 2.143 310 M HA 0.308 4.788 4.480 0.000 0.000 0.348 310 M C 1.010 177.445 176.300 0.225 0.000 1.375 310 M CA -0.232 55.074 55.300 0.009 0.000 1.124 310 M CB 0.449 33.043 32.600 -0.010 0.000 1.669 310 M HN 0.374 nan 8.290 nan 0.000 0.469 311 Q N 0.995 120.929 119.800 0.222 0.000 2.614 311 Q HA 0.087 4.427 4.340 0.000 0.000 0.244 311 Q C -0.666 175.597 176.000 0.438 0.000 1.097 311 Q CA 0.351 56.358 55.803 0.339 0.000 0.986 311 Q CB 0.444 29.297 28.738 0.192 0.000 1.308 311 Q HN 0.459 nan 8.270 nan 0.000 0.546 312 F N 0.696 120.767 119.950 0.201 0.000 2.424 312 F HA 0.120 4.647 4.527 0.000 0.000 0.356 312 F C -0.346 175.539 175.800 0.141 0.000 1.110 312 F CA -0.221 57.768 58.000 -0.019 0.000 1.161 312 F CB 0.881 39.757 39.000 -0.207 0.000 1.115 312 F HN 0.217 nan 8.300 nan 0.000 0.507 313 S N 4.170 119.636 115.700 -0.391 0.000 2.528 313 S HA 0.228 4.698 4.470 0.000 0.000 0.303 313 S C 0.164 174.559 174.600 -0.341 0.000 1.123 313 S CA -0.776 57.296 58.200 -0.213 0.000 1.138 313 S CB 0.228 63.368 63.200 -0.100 0.000 0.984 313 S HN 0.768 nan 8.310 nan 0.000 0.474 314 T N 0.559 115.074 114.554 -0.064 0.000 2.667 314 T HA 0.094 4.444 4.350 0.000 0.000 0.305 314 T C 1.417 176.217 174.700 0.167 0.000 1.022 314 T CA -0.632 61.521 62.100 0.088 0.000 0.995 314 T CB 0.344 69.501 68.868 0.482 0.000 1.026 314 T HN 0.738 nan 8.240 nan 0.000 0.527 315 W N 1.763 123.085 121.300 0.037 0.000 2.425 315 W HA 0.035 4.695 4.660 0.000 0.000 0.277 315 W C -0.335 176.207 176.519 0.037 0.000 1.231 315 W CA 1.236 58.597 57.345 0.027 0.000 1.248 315 W CB -0.993 28.488 29.460 0.034 0.000 1.117 315 W HN 0.703 nan 8.180 nan 0.000 0.568 316 D N 0.169 120.473 120.400 -0.160 0.000 2.634 316 D HA 0.216 4.856 4.640 0.000 0.000 0.318 316 D C -0.753 175.501 176.300 -0.077 0.000 1.226 316 D CA -0.524 53.270 54.000 -0.343 0.000 0.899 316 D CB -1.036 39.547 40.800 -0.361 0.000 1.025 316 D HN 0.289 nan 8.370 nan 0.000 0.501 317 N N 1.477 120.125 118.700 -0.087 0.000 4.961 317 N HA -0.076 4.664 4.740 0.000 0.000 0.125 317 N C -2.151 173.320 175.510 -0.066 0.000 1.212 317 N CA -0.423 52.551 53.050 -0.126 0.000 1.491 317 N CB -0.034 38.310 38.487 -0.238 0.000 1.596 317 N HN 0.357 nan 8.380 nan 0.000 0.895 318 D N 0.754 121.112 120.400 -0.071 0.000 2.163 318 D HA 0.407 5.047 4.640 0.000 0.000 0.248 318 D C -0.195 176.085 176.300 -0.033 0.000 1.035 318 D CA -0.361 53.620 54.000 -0.031 0.000 0.872 318 D CB 1.072 41.867 40.800 -0.010 0.000 1.183 318 D HN 0.352 nan 8.370 nan 0.000 0.445 319 N N 0.653 119.355 118.700 0.003 0.000 2.377 319 N HA 0.129 4.869 4.740 0.000 0.000 0.259 319 N C -0.920 174.611 175.510 0.034 0.000 1.332 319 N CA -0.555 52.500 53.050 0.009 0.000 0.877 319 N CB 0.436 38.939 38.487 0.026 0.000 1.299 319 N HN 0.485 nan 8.380 nan 0.000 0.501 320 D N 0.526 120.948 120.400 0.037 0.000 2.348 320 D HA 0.117 4.757 4.640 0.000 0.000 0.272 320 D C 0.128 176.450 176.300 0.036 0.000 1.237 320 D CA -0.043 53.984 54.000 0.046 0.000 1.042 320 D CB 0.642 41.477 40.800 0.057 0.000 1.117 320 D HN -0.209 nan 8.370 nan 0.000 0.548 321 K N -0.658 119.764 120.400 0.037 0.000 3.163 321 K HA 0.275 4.595 4.320 0.000 0.000 0.186 321 K C -1.044 175.554 176.600 -0.004 0.000 1.111 321 K CA -0.579 55.718 56.287 0.016 0.000 0.918 321 K CB -0.025 32.492 32.500 0.028 0.000 1.059 321 K HN 0.338 nan 8.250 nan 0.000 0.558 322 F N 0.850 120.716 119.950 -0.140 0.000 2.639 322 F HA 0.301 4.828 4.527 0.000 0.000 0.339 322 F C 0.970 176.698 175.800 -0.121 0.000 1.071 322 F CA -0.981 56.913 58.000 -0.177 0.000 0.994 322 F CB 1.414 40.328 39.000 -0.143 0.000 1.341 322 F HN -0.039 nan 8.300 nan 0.000 0.498 323 E N 1.105 120.362 120.200 -1.570 0.000 2.516 323 E HA 0.232 4.582 4.350 0.000 0.000 0.199 323 E C 0.643 176.904 176.600 -0.566 0.000 1.069 323 E CA 0.788 56.604 56.400 -0.974 0.000 0.876 323 E CB -0.313 28.768 29.700 -1.033 0.000 0.843 323 E HN 0.755 nan 8.360 nan 0.000 0.530 324 G N 0.871 109.526 108.800 -0.242 0.000 2.474 324 G HA2 0.038 3.998 3.960 0.000 0.000 0.234 324 G HA3 0.038 3.998 3.960 0.000 0.000 0.234 324 G C -1.417 173.726 174.900 0.405 0.000 1.204 324 G CA -0.855 44.356 45.100 0.186 0.000 0.939 324 G HN 0.095 nan 8.290 nan 0.000 0.491 325 N N 0.208 119.044 118.700 0.227 0.000 2.439 325 N HA 0.221 4.961 4.740 0.000 0.000 0.243 325 N C 1.163 176.678 175.510 0.009 0.000 1.088 325 N CA -0.468 52.639 53.050 0.094 0.000 0.940 325 N CB 0.705 39.195 38.487 0.005 0.000 1.180 325 N HN 0.400 nan 8.380 nan 0.000 0.505 326 c N 3.228 121.768 118.600 -0.100 0.000 2.413 326 c HA -0.173 4.397 4.570 0.000 0.000 0.277 326 c C 2.658 176.696 174.090 -0.086 0.000 1.228 326 c CA 1.316 57.474 56.329 -0.286 0.000 1.731 326 c CB -1.201 41.151 42.510 -0.263 0.000 2.042 326 c HN 0.945 nan 8.230 nan 0.000 0.468 327 A N 0.555 123.369 122.820 -0.011 0.000 1.891 327 A HA -0.362 3.958 4.320 0.000 0.000 0.221 327 A C 2.097 179.744 177.584 0.104 0.000 1.394 327 A CA 2.548 54.616 52.037 0.052 0.000 0.730 327 A CB -1.317 17.698 19.000 0.025 0.000 0.845 327 A HN 0.662 nan 8.150 nan 0.000 0.471 328 E N -0.993 119.295 120.200 0.145 0.000 2.136 328 E HA -0.340 4.010 4.350 0.000 0.000 0.208 328 E C 2.176 178.874 176.600 0.163 0.000 1.035 328 E CA 2.134 58.676 56.400 0.237 0.000 0.838 328 E CB -0.422 29.371 29.700 0.155 0.000 0.748 328 E HN 0.612 nan 8.360 nan 0.000 0.459 329 Q N 0.952 120.795 119.800 0.073 0.000 2.012 329 Q HA -0.213 4.127 4.340 0.000 0.000 0.211 329 Q C 1.436 177.485 176.000 0.081 0.000 1.009 329 Q CA 2.560 58.393 55.803 0.049 0.000 0.866 329 Q CB -0.554 28.157 28.738 -0.045 0.000 0.945 329 Q HN 0.473 nan 8.270 nan 0.000 0.414 330 D N -1.315 119.140 120.400 0.092 0.000 2.328 330 D HA 0.161 4.801 4.640 0.000 0.000 0.221 330 D C 0.270 176.640 176.300 0.117 0.000 1.072 330 D CA 0.646 54.719 54.000 0.123 0.000 0.850 330 D CB -0.613 40.295 40.800 0.180 0.000 0.922 330 D HN 0.416 nan 8.370 nan 0.000 0.516 331 G N 0.531 109.405 108.800 0.124 0.000 3.129 331 G HA2 0.122 4.082 3.960 0.000 0.000 0.304 331 G HA3 0.122 4.082 3.960 0.000 0.000 0.304 331 G C -0.048 174.906 174.900 0.091 0.000 0.679 331 G CA 0.346 45.516 45.100 0.115 0.000 0.812 331 G HN 1.283 nan 8.290 nan 0.000 0.409 332 S N 0.537 116.307 115.700 0.116 0.000 2.684 332 S HA 0.697 5.167 4.470 0.000 0.000 0.268 332 S C -0.236 174.405 174.600 0.068 0.000 0.982 332 S CA -0.074 58.180 58.200 0.089 0.000 0.949 332 S CB 0.716 63.942 63.200 0.043 0.000 1.213 332 S HN 2.462 nan 8.310 nan 0.000 0.468 333 G N 0.665 109.434 108.800 -0.052 0.000 3.164 333 G HA2 0.556 4.516 3.960 0.000 0.000 0.312 333 G HA3 0.556 4.516 3.960 0.000 0.000 0.312 333 G C -1.173 173.247 174.900 -0.800 0.000 1.530 333 G CA -0.393 44.356 45.100 -0.584 0.000 1.079 333 G HN 0.942 nan 8.290 nan 0.000 0.527 334 W N 4.275 125.032 121.300 -0.906 0.000 3.259 334 W HA 0.314 4.974 4.660 0.000 0.000 0.331 334 W C -0.941 175.404 176.519 -0.290 0.000 1.144 334 W CA -2.026 55.067 57.345 -0.420 0.000 1.227 334 W CB 1.014 30.551 29.460 0.127 0.000 1.371 334 W HN 0.437 nan 8.180 nan 0.000 0.491 335 W N 7.076 128.283 121.300 -0.155 0.000 2.754 335 W HA -0.163 4.497 4.660 0.000 0.000 0.439 335 W C 0.424 177.029 176.519 0.143 0.000 0.919 335 W CA 0.733 58.079 57.345 0.002 0.000 1.128 335 W CB -0.512 28.886 29.460 -0.103 0.000 1.123 335 W HN 0.082 nan 8.180 nan 0.000 0.606 336 M N 1.689 121.433 119.600 0.240 0.000 2.245 336 M HA 0.245 4.725 4.480 0.000 0.000 0.292 336 M C 0.797 177.158 176.300 0.102 0.000 1.176 336 M CA 0.082 55.504 55.300 0.204 0.000 1.035 336 M CB 0.967 33.621 32.600 0.089 0.000 1.440 336 M HN 0.320 nan 8.290 nan 0.000 0.494 337 N N -0.030 118.694 118.700 0.041 0.000 3.633 337 N HA 0.186 4.926 4.740 0.000 0.000 0.344 337 N C -1.189 174.299 175.510 -0.036 0.000 1.627 337 N CA -0.433 52.608 53.050 -0.014 0.000 0.754 337 N CB 0.929 39.369 38.487 -0.080 0.000 2.450 337 N HN 0.519 nan 8.380 nan 0.000 0.592 338 K N 1.398 121.739 120.400 -0.099 0.000 3.216 338 K HA 0.330 4.650 4.320 0.000 0.000 0.277 338 K C -0.552 175.932 176.600 -0.192 0.000 1.246 338 K CA -0.061 56.089 56.287 -0.229 0.000 1.227 338 K CB -1.138 30.806 32.500 -0.926 0.000 1.487 338 K HN 0.547 nan 8.250 nan 0.000 0.341 339 c N -1.748 116.756 118.600 -0.160 0.000 0.168 339 c HA -0.209 4.361 4.570 0.000 0.000 0.017 339 c C 0.030 174.098 174.090 -0.037 0.000 0.171 339 c CA 0.057 56.301 56.329 -0.142 0.000 0.499 339 c CB -1.458 40.874 42.510 -0.298 0.000 3.212 339 c HN 0.978 nan 8.230 nan 0.000 1.118 340 H N -0.528 118.485 119.070 -0.095 0.000 3.218 340 H HA 0.827 5.383 4.556 0.000 0.000 0.303 340 H C -0.570 174.840 175.328 0.137 0.000 1.605 340 H CA -0.203 55.866 56.048 0.035 0.000 1.298 340 H CB 1.450 31.260 29.762 0.080 0.000 1.856 340 H HN 2.072 nan 8.280 nan 0.000 0.656 341 A N -0.031 123.082 122.820 0.488 0.000 2.664 341 A HA 0.585 4.905 4.320 0.000 0.000 0.300 341 A C -0.132 177.605 177.584 0.256 0.000 1.210 341 A CA -0.012 52.238 52.037 0.356 0.000 0.863 341 A CB -0.295 18.866 19.000 0.269 0.000 1.464 341 A HN 1.922 nan 8.150 nan 0.000 0.438 342 G N 1.409 110.340 108.800 0.219 0.000 2.949 342 G HA2 0.115 4.075 3.960 0.000 0.000 0.658 342 G HA3 0.115 4.075 3.960 0.000 0.000 0.658 342 G C -0.953 173.926 174.900 -0.034 0.000 1.194 342 G CA -0.362 44.864 45.100 0.209 0.000 1.204 342 G HN 1.117 nan 8.290 nan 0.000 0.524 343 H N 2.509 121.440 119.070 -0.231 0.000 2.762 343 H HA 0.437 4.993 4.556 0.000 0.000 0.310 343 H C 1.222 176.276 175.328 -0.458 0.000 1.004 343 H CA -0.938 54.598 56.048 -0.853 0.000 1.267 343 H CB 0.972 30.337 29.762 -0.661 0.000 1.437 343 H HN 0.327 nan 8.280 nan 0.000 0.498 344 L N 2.918 123.874 121.223 -0.445 0.000 2.616 344 L HA 0.132 4.472 4.340 0.000 0.000 0.229 344 L C 0.864 177.710 176.870 -0.041 0.000 1.110 344 L CA 0.182 55.065 54.840 0.071 0.000 0.884 344 L CB 0.136 42.510 42.059 0.524 0.000 1.115 344 L HN 0.482 nan 8.230 nan 0.000 0.481 345 N N 0.244 118.852 118.700 -0.153 0.000 2.203 345 N HA 0.125 4.865 4.740 0.000 0.000 0.207 345 N C 0.721 175.986 175.510 -0.408 0.000 1.130 345 N CA 0.135 53.062 53.050 -0.204 0.000 0.861 345 N CB 0.781 39.382 38.487 0.190 0.000 1.005 345 N HN 0.202 nan 8.380 nan 0.000 0.507 346 G N -0.745 107.624 108.800 -0.718 0.000 2.543 346 G HA2 0.296 4.256 3.960 0.000 0.000 0.267 346 G HA3 0.296 4.256 3.960 0.000 0.000 0.267 346 G C -0.460 174.308 174.900 -0.219 0.000 1.406 346 G CA -0.464 44.286 45.100 -0.583 0.000 1.048 346 G HN -0.029 nan 8.290 nan 0.000 0.548 347 V N 0.598 120.396 119.914 -0.194 0.000 2.484 347 V HA -0.073 4.047 4.120 0.000 0.000 0.276 347 V C -0.099 175.834 176.094 -0.269 0.000 0.976 347 V CA 0.061 62.176 62.300 -0.309 0.000 1.141 347 V CB -0.911 30.548 31.823 -0.607 0.000 0.975 347 V HN 0.447 nan 8.190 nan 0.000 0.466 348 Y N 7.039 127.210 120.300 -0.216 0.000 2.576 348 Y HA 0.278 4.828 4.550 0.000 0.000 0.348 348 Y C 0.194 176.068 175.900 -0.043 0.000 1.212 348 Y CA -0.620 57.456 58.100 -0.039 0.000 1.683 348 Y CB -0.511 37.971 38.460 0.037 0.000 1.484 348 Y HN 0.579 nan 8.280 nan 0.000 0.477 349 Y N 2.835 123.126 120.300 -0.015 0.000 2.346 349 Y HA 0.164 4.714 4.550 0.000 0.000 0.330 349 Y C 0.654 176.497 175.900 -0.096 0.000 1.178 349 Y CA -0.185 57.898 58.100 -0.028 0.000 1.331 349 Y CB 0.545 38.954 38.460 -0.086 0.000 1.253 349 Y HN 0.424 nan 8.280 nan 0.000 0.529 350 Q N 0.906 120.749 119.800 0.071 0.000 2.327 350 Q HA 0.340 4.680 4.340 0.000 0.000 0.254 350 Q C 1.014 176.608 176.000 -0.677 0.000 0.952 350 Q CA 0.986 56.698 55.803 -0.151 0.000 0.884 350 Q CB 0.883 29.633 28.738 0.020 0.000 1.224 350 Q HN 0.902 nan 8.270 nan 0.000 0.422 351 G N 1.947 109.947 108.800 -1.333 0.000 2.200 351 G HA2 -0.270 3.690 3.960 0.000 0.000 0.268 351 G HA3 -0.270 3.690 3.960 0.000 0.000 0.268 351 G C 0.795 174.676 174.900 -1.698 0.000 0.986 351 G CA 0.629 44.965 45.100 -1.274 0.000 0.677 351 G HN 1.351 nan 8.290 nan 0.000 0.532 352 G N -0.619 107.008 108.800 -1.955 0.000 2.591 352 G HA2 0.081 4.041 3.960 0.000 0.000 0.298 352 G HA3 0.081 4.041 3.960 0.000 0.000 0.298 352 G C 1.100 175.738 174.900 -0.436 0.000 1.195 352 G CA 2.360 46.865 45.100 -0.992 0.000 0.989 352 G HN 2.560 nan 8.290 nan 0.000 0.551 353 T N -0.515 113.855 114.554 -0.306 0.000 2.270 353 T HA 0.080 4.430 4.350 0.000 0.000 0.316 353 T C 0.141 174.793 174.700 -0.080 0.000 1.081 353 T CA 1.879 63.957 62.100 -0.036 0.000 3.303 353 T CB -1.323 67.566 68.868 0.036 0.000 0.833 353 T HN 2.047 nan 8.240 nan 0.000 0.294 354 Y N 1.578 121.732 120.300 -0.244 0.000 2.565 354 Y HA 0.822 5.372 4.550 0.000 0.000 0.325 354 Y C 0.545 176.373 175.900 -0.119 0.000 1.221 354 Y CA -1.035 56.821 58.100 -0.406 0.000 1.316 354 Y CB 0.852 38.645 38.460 -1.112 0.000 1.404 354 Y HN 0.739 nan 8.280 nan 0.000 0.527 355 S N -0.160 115.508 115.700 -0.052 0.000 2.841 355 S HA 0.378 4.848 4.470 0.000 0.000 0.274 355 S C 0.297 174.935 174.600 0.064 0.000 1.044 355 S CA -0.696 57.425 58.200 -0.131 0.000 0.952 355 S CB 0.896 64.024 63.200 -0.121 0.000 1.331 355 S HN 0.753 nan 8.310 nan 0.000 0.610 356 K N -0.098 120.315 120.400 0.022 0.000 2.397 356 K HA 0.425 4.745 4.320 0.000 0.000 0.202 356 K C 1.128 177.770 176.600 0.071 0.000 1.022 356 K CA 0.300 56.639 56.287 0.087 0.000 1.141 356 K CB -0.173 32.349 32.500 0.037 0.000 0.857 356 K HN 0.596 nan 8.250 nan 0.000 0.514 357 A N 0.291 123.156 122.820 0.076 0.000 1.944 357 A HA -0.022 4.298 4.320 0.000 0.000 0.207 357 A C 1.751 179.401 177.584 0.110 0.000 1.265 357 A CA 0.848 52.925 52.037 0.067 0.000 0.712 357 A CB -0.219 18.804 19.000 0.039 0.000 0.915 357 A HN 0.330 nan 8.150 nan 0.000 0.470 358 S N 0.762 116.565 115.700 0.171 0.000 2.607 358 S HA -0.000 4.470 4.470 0.000 0.000 0.224 358 S C 0.895 175.639 174.600 0.239 0.000 0.969 358 S CA 0.737 59.075 58.200 0.231 0.000 0.927 358 S CB -1.417 62.011 63.200 0.380 0.000 0.772 358 S HN 0.703 nan 8.310 nan 0.000 0.533 359 T N 0.873 115.561 114.554 0.222 0.000 2.750 359 T HA 0.318 4.668 4.350 0.000 0.000 0.286 359 T C -1.748 173.010 174.700 0.098 0.000 0.911 359 T CA -1.371 60.844 62.100 0.192 0.000 1.130 359 T CB 0.675 69.645 68.868 0.170 0.000 0.873 359 T HN 0.003 nan 8.240 nan 0.000 0.536 360 P HA -0.097 nan 4.420 nan 0.000 0.202 360 P C 1.232 178.544 177.300 0.019 0.000 1.149 360 P CA 1.028 64.159 63.100 0.051 0.000 0.931 360 P CB 0.028 31.760 31.700 0.053 0.000 0.762 361 N N -1.874 116.831 118.700 0.009 0.000 2.381 361 N HA 0.058 4.798 4.740 0.000 0.000 0.182 361 N C 1.351 176.775 175.510 -0.142 0.000 1.025 361 N CA 1.651 54.680 53.050 -0.036 0.000 0.888 361 N CB -0.335 38.149 38.487 -0.005 0.000 0.965 361 N HN 0.406 nan 8.380 nan 0.000 0.438 362 G N -2.690 106.024 108.800 -0.144 0.000 2.901 362 G HA2 -0.166 3.794 3.960 0.000 0.000 0.194 362 G HA3 -0.166 3.794 3.960 0.000 0.000 0.194 362 G C -0.404 174.328 174.900 -0.279 0.000 1.020 362 G CA -0.524 44.404 45.100 -0.288 0.000 0.787 362 G HN 0.155 nan 8.290 nan 0.000 0.477 363 Y N 2.027 122.365 120.300 0.064 0.000 2.618 363 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 363 Y C 0.613 176.570 175.900 0.095 0.000 1.168 363 Y CA -1.292 56.831 58.100 0.038 0.000 1.269 363 Y CB 0.307 38.737 38.460 -0.050 0.000 1.388 363 Y HN 0.205 nan 8.280 nan 0.000 0.528 364 D N 0.185 120.724 120.400 0.232 0.000 2.506 364 D HA -0.077 4.563 4.640 0.000 0.000 0.234 364 D C -0.191 176.268 176.300 0.264 0.000 1.143 364 D CA 0.716 54.855 54.000 0.232 0.000 0.871 364 D CB 0.444 41.179 40.800 -0.108 0.000 1.190 364 D HN 0.931 nan 8.370 nan 0.000 0.459 365 N N 0.838 119.726 118.700 0.313 0.000 1.944 365 N HA 0.069 4.809 4.740 0.000 0.000 0.255 365 N C 1.189 176.825 175.510 0.210 0.000 1.272 365 N CA -0.254 52.962 53.050 0.278 0.000 0.783 365 N CB -0.512 38.065 38.487 0.151 0.000 1.379 365 N HN 0.439 nan 8.380 nan 0.000 0.517 366 G N 1.744 110.499 108.800 -0.075 0.000 2.714 366 G HA2 0.166 4.126 3.960 0.000 0.000 0.278 366 G HA3 0.166 4.126 3.960 0.000 0.000 0.278 366 G C 0.232 175.270 174.900 0.229 0.000 1.288 366 G CA -0.300 44.818 45.100 0.029 0.000 1.027 366 G HN 0.251 nan 8.290 nan 0.000 0.607 367 I N 1.386 122.102 120.570 0.244 0.000 2.571 367 I HA 0.150 4.320 4.170 0.000 0.000 0.282 367 I C 0.942 177.234 176.117 0.292 0.000 1.085 367 I CA 0.046 61.452 61.300 0.177 0.000 1.677 367 I CB -1.059 36.989 38.000 0.080 0.000 1.460 367 I HN 0.291 nan 8.210 nan 0.000 0.693 368 I N -0.692 120.089 120.570 0.353 0.000 3.110 368 I HA 0.444 4.614 4.170 0.000 0.000 0.314 368 I C -0.579 175.824 176.117 0.477 0.000 1.020 368 I CA -0.410 61.132 61.300 0.403 0.000 1.169 368 I CB 1.973 40.163 38.000 0.318 0.000 1.437 368 I HN 0.441 nan 8.210 nan 0.000 0.595 369 W N 3.592 125.018 121.300 0.210 0.000 2.300 369 W HA 0.333 4.993 4.660 0.000 0.000 0.283 369 W C -0.012 176.543 176.519 0.060 0.000 1.064 369 W CA -0.270 57.172 57.345 0.161 0.000 0.957 369 W CB 0.801 30.366 29.460 0.175 0.000 0.754 369 W HN 0.901 nan 8.180 nan 0.000 0.247 370 A N 2.264 124.996 122.820 -0.147 0.000 2.093 370 A HA -0.248 4.072 4.320 0.000 0.000 0.222 370 A C 1.728 178.819 177.584 -0.823 0.000 1.162 370 A CA 2.679 54.320 52.037 -0.661 0.000 0.655 370 A CB -0.648 17.481 19.000 -1.452 0.000 0.805 370 A HN 0.739 nan 8.150 nan 0.000 0.461 371 T N -7.085 107.227 114.554 -0.404 0.000 3.312 371 T HA 0.270 4.620 4.350 0.000 0.000 0.251 371 T C 0.420 175.437 174.700 0.528 0.000 1.012 371 T CA 0.404 62.525 62.100 0.034 0.000 0.925 371 T CB -0.262 68.645 68.868 0.065 0.000 1.049 371 T HN 0.605 nan 8.240 nan 0.000 0.583 372 W N 0.543 122.004 121.300 0.269 0.000 5.465 372 W HA 0.362 5.022 4.660 0.000 0.000 0.160 372 W C -0.830 175.761 176.519 0.119 0.000 1.373 372 W CA -0.093 57.383 57.345 0.219 0.000 1.891 372 W CB 0.724 30.323 29.460 0.231 0.000 0.552 372 W HN -0.115 nan 8.180 nan 0.000 1.112 373 K N 0.073 120.709 120.400 0.393 0.000 2.433 373 K HA 0.460 4.780 4.320 0.000 0.000 0.252 373 K C 0.416 177.148 176.600 0.220 0.000 1.015 373 K CA 0.088 56.497 56.287 0.203 0.000 0.860 373 K CB 0.792 33.448 32.500 0.260 0.000 1.359 373 K HN 0.009 nan 8.250 nan 0.000 0.452 374 T N -1.495 113.188 114.554 0.215 0.000 3.141 374 T HA 0.044 4.394 4.350 0.000 0.000 0.391 374 T C 0.986 175.768 174.700 0.136 0.000 1.170 374 T CA 0.048 62.274 62.100 0.210 0.000 1.054 374 T CB 0.228 69.273 68.868 0.296 0.000 1.487 374 T HN 0.697 nan 8.240 nan 0.000 0.530 375 R N -0.626 119.762 120.500 -0.186 0.000 2.480 375 R HA 0.177 4.517 4.340 0.000 0.000 0.277 375 R C 0.457 176.331 176.300 -0.710 0.000 1.008 375 R CA -0.412 55.404 56.100 -0.474 0.000 1.090 375 R CB -0.082 29.649 30.300 -0.948 0.000 1.234 375 R HN 0.719 nan 8.270 nan 0.000 0.549 376 W N -0.727 120.526 121.300 -0.078 0.000 2.977 376 W HA 0.160 4.820 4.660 0.000 0.000 0.236 376 W C -0.203 176.316 176.519 0.001 0.000 1.053 376 W CA -0.693 56.386 57.345 -0.443 0.000 1.375 376 W CB -0.157 29.038 29.460 -0.443 0.000 0.814 376 W HN -0.049 nan 8.180 nan 0.000 0.713 377 Y N 3.089 123.548 120.300 0.266 0.000 2.537 377 Y HA 0.198 4.748 4.550 0.000 0.000 0.339 377 Y C 0.535 176.652 175.900 0.362 0.000 1.066 377 Y CA 0.535 58.800 58.100 0.276 0.000 1.357 377 Y CB 0.703 39.324 38.460 0.268 0.000 1.175 377 Y HN -0.321 nan 8.280 nan 0.000 0.525 378 S N 8.438 124.176 115.700 0.062 0.000 2.422 378 S HA 0.384 4.854 4.470 0.000 0.000 0.298 378 S C -0.084 174.630 174.600 0.190 0.000 1.118 378 S CA -1.164 57.152 58.200 0.193 0.000 1.083 378 S CB -0.168 63.193 63.200 0.268 0.000 0.971 378 S HN 0.672 nan 8.310 nan 0.000 0.478 379 M N 4.322 124.032 119.600 0.183 0.000 2.247 379 M HA 0.044 4.524 4.480 0.000 0.000 0.318 379 M C 1.399 177.572 176.300 -0.211 0.000 1.054 379 M CA 0.533 55.887 55.300 0.091 0.000 1.117 379 M CB -0.075 32.552 32.600 0.045 0.000 1.515 379 M HN 0.757 nan 8.290 nan 0.000 0.442 380 K N 1.588 121.552 120.400 -0.727 0.000 2.141 380 K HA 0.080 4.400 4.320 0.000 0.000 0.202 380 K C 0.324 176.629 176.600 -0.492 0.000 1.045 380 K CA 0.880 56.386 56.287 -1.302 0.000 0.971 380 K CB 0.578 31.835 32.500 -2.072 0.000 0.795 380 K HN 0.521 nan 8.250 nan 0.000 0.459 381 K N -0.010 120.196 120.400 -0.323 0.000 2.211 381 K HA 0.354 4.674 4.320 0.000 0.000 0.237 381 K C -1.071 175.444 176.600 -0.142 0.000 1.002 381 K CA -0.669 55.529 56.287 -0.149 0.000 0.885 381 K CB 2.122 34.534 32.500 -0.147 0.000 1.136 381 K HN -0.113 nan 8.250 nan 0.000 0.448 382 T N 0.039 114.523 114.554 -0.117 0.000 3.230 382 T HA 0.214 4.564 4.350 0.000 0.000 0.390 382 T C -1.771 172.838 174.700 -0.151 0.000 1.761 382 T CA -0.635 61.373 62.100 -0.153 0.000 1.129 382 T CB 1.592 70.396 68.868 -0.107 0.000 1.583 382 T HN 0.720 nan 8.240 nan 0.000 0.480 383 T N 2.189 116.614 114.554 -0.214 0.000 2.830 383 T HA 0.724 5.074 4.350 0.000 0.000 0.322 383 T C -1.951 172.527 174.700 -0.370 0.000 1.501 383 T CA -0.646 61.296 62.100 -0.265 0.000 1.036 383 T CB 1.379 70.111 68.868 -0.227 0.000 1.379 383 T HN 0.575 nan 8.240 nan 0.000 0.493 384 M N 4.180 123.432 119.600 -0.581 0.000 2.106 384 M HA 0.343 4.823 4.480 0.000 0.000 0.241 384 M C -0.731 174.994 176.300 -0.958 0.000 0.946 384 M CA -0.788 54.038 55.300 -0.791 0.000 1.024 384 M CB 1.685 33.626 32.600 -1.097 0.000 2.191 384 M HN 0.608 nan 8.290 nan 0.000 0.429 385 K N 2.785 122.879 120.400 -0.509 0.000 2.123 385 K HA 0.906 5.226 4.320 0.000 0.000 0.248 385 K C -0.464 176.078 176.600 -0.097 0.000 0.969 385 K CA -0.878 55.221 56.287 -0.314 0.000 0.882 385 K CB 2.179 34.489 32.500 -0.317 0.000 1.080 385 K HN 0.681 nan 8.250 nan 0.000 0.441 386 I N -1.416 119.172 120.570 0.029 0.000 3.573 386 I HA 0.751 4.921 4.170 0.000 0.000 0.285 386 I C -0.552 175.723 176.117 0.264 0.000 1.203 386 I CA -1.425 59.913 61.300 0.064 0.000 1.033 386 I CB 1.610 39.535 38.000 -0.125 0.000 1.348 386 I HN 0.864 nan 8.210 nan 0.000 0.525 387 I N -0.112 120.604 120.570 0.242 0.000 2.462 387 I HA 0.199 4.369 4.170 0.000 0.000 0.307 387 I C -2.956 173.110 176.117 -0.084 0.000 2.026 387 I CA -1.045 60.298 61.300 0.073 0.000 0.950 387 I CB 2.149 40.020 38.000 -0.215 0.000 1.615 387 I HN 0.402 nan 8.210 nan 0.000 0.603 388 P HA 0.097 nan 4.420 nan 0.000 0.261 388 P C 0.381 177.512 177.300 -0.281 0.000 1.203 388 P CA 0.213 62.957 63.100 -0.594 0.000 0.767 388 P CB 0.102 31.477 31.700 -0.541 0.000 0.785 389 F N 5.396 125.179 119.950 -0.279 0.000 2.068 389 F HA -0.369 4.158 4.527 0.000 0.000 0.289 389 F C 1.380 177.095 175.800 -0.142 0.000 1.089 389 F CA 2.278 60.188 58.000 -0.150 0.000 1.263 389 F CB -0.789 38.158 39.000 -0.087 0.000 0.955 389 F HN 0.368 nan 8.300 nan 0.000 0.501 390 N N 0.933 119.409 118.700 -0.373 0.000 3.058 390 N HA -0.068 4.672 4.740 0.000 0.000 0.317 390 N C 0.558 175.825 175.510 -0.404 0.000 1.266 390 N CA 0.405 53.184 53.050 -0.451 0.000 1.145 390 N CB -0.230 38.155 38.487 -0.169 0.000 1.426 390 N HN 0.433 nan 8.380 nan 0.000 0.561 391 R N -0.883 119.326 120.500 -0.485 0.000 2.551 391 R HA 0.348 4.688 4.340 0.000 0.000 0.316 391 R C -0.368 175.717 176.300 -0.358 0.000 0.934 391 R CA -0.280 55.582 56.100 -0.396 0.000 1.117 391 R CB 0.291 30.322 30.300 -0.450 0.000 1.626 391 R HN 0.383 nan 8.270 nan 0.000 0.513 392 L N 1.777 122.751 121.223 -0.416 0.000 2.268 392 L HA 0.306 4.646 4.340 0.000 0.000 0.289 392 L C -0.845 175.867 176.870 -0.264 0.000 1.064 392 L CA 0.311 54.980 54.840 -0.285 0.000 0.824 392 L CB 0.693 42.594 42.059 -0.264 0.000 1.202 392 L HN 0.317 nan 8.230 nan 0.000 0.433 393 T N 4.184 118.633 114.554 -0.175 0.000 4.010 393 T HA -0.214 4.136 4.350 0.000 0.000 0.368 393 T C 0.783 175.389 174.700 -0.157 0.000 0.758 393 T CA 1.100 63.120 62.100 -0.134 0.000 2.003 393 T CB -1.541 67.262 68.868 -0.108 0.000 1.806 393 T HN 0.747 nan 8.240 nan 0.000 0.852 394 I N 0.067 120.539 120.570 -0.163 0.000 2.406 394 I HA 0.187 4.357 4.170 0.000 0.000 0.249 394 I C 2.124 178.172 176.117 -0.115 0.000 1.122 394 I CA 2.051 63.254 61.300 -0.162 0.000 1.431 394 I CB -0.360 37.530 38.000 -0.183 0.000 1.087 394 I HN 0.791 nan 8.210 nan 0.000 0.424 395 G N 0.643 109.387 108.800 -0.094 0.000 2.990 395 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 395 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 395 G C 0.390 175.249 174.900 -0.067 0.000 1.304 395 G CA 0.375 45.432 45.100 -0.070 0.000 0.816 395 G HN 0.446 nan 8.290 nan 0.000 0.528 396 E N 0.000 120.154 120.200 -0.076 0.000 2.725 396 E HA 0.000 4.350 4.350 0.000 0.000 0.291 396 E CA 0.000 56.358 56.400 -0.071 0.000 0.976 396 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 396 E HN 0.000 nan 8.360 nan 0.000 0.440