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 6pah_1_A DATA FIRST_RESID 117 DATA SEQUENCE TVPWFPRTIQ ELDRFANQIL SYGAELDADH PGFKDPVYRA RRKQFADIAY DATA SEQUENCE NYRHGQPIPR VEYMEEEKKT WGTVFKTLKS LYKTHACYEY NHIFPLLEKY DATA SEQUENCE CGFHEDNIPQ LEDVSQFLQT CTGFRLRPVA GLLSSRDFLG GLAFRVFHCT DATA SEQUENCE QYIRHGSKPM YTPEPDICHE LLGHVPLFSD RSFAQFSQEI GLASLGAPDE DATA SEQUENCE YIEKLATIYW FTVEFGLCKQ GDSIKAYGAG LLSSFGELQY CLSEKPKLLP DATA SEQUENCE LELEKTAIQN YTVTEFQPLY YVAESFNDAK EKVRNFAATI PRPFSVRYDP DATA SEQUENCE YTQRIEVL 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 117 T HA 0.000 nan 4.350 nan 0.000 0.228 117 T C 0.000 174.789 174.700 0.148 0.000 1.109 117 T CA 0.000 62.167 62.100 0.111 0.000 1.349 117 T CB 0.000 68.927 68.868 0.098 0.000 0.612 118 V N 7.831 127.857 119.914 0.186 0.000 2.742 118 V HA 0.124 4.273 4.120 0.048 0.000 0.302 118 V C -1.188 175.067 176.094 0.268 0.000 1.133 118 V CA -0.254 62.202 62.300 0.259 0.000 1.284 118 V CB -0.352 31.705 31.823 0.391 0.000 0.850 118 V HN 0.772 nan 8.190 nan 0.000 0.494 119 P HA -0.001 nan 4.420 nan 0.000 0.271 119 P C -0.300 177.242 177.300 0.403 0.000 1.216 119 P CA -0.560 62.722 63.100 0.303 0.000 0.776 119 P CB 0.589 32.447 31.700 0.262 0.000 0.881 120 W N 5.598 127.007 121.300 0.181 0.000 2.209 120 W HA 0.264 4.953 4.660 0.048 0.000 0.344 120 W C -0.732 175.951 176.519 0.274 0.000 1.285 120 W CA 0.597 58.012 57.345 0.117 0.000 1.267 120 W CB -0.024 29.473 29.460 0.061 0.000 1.167 120 W HN 0.367 nan 8.180 nan 0.000 0.574 121 F N 4.325 123.717 119.950 -0.929 0.000 2.628 121 F HA 0.572 5.128 4.527 0.048 0.000 0.309 121 F C -2.601 172.354 175.800 -1.409 0.000 1.108 121 F CA -3.324 54.133 58.000 -0.904 0.000 0.971 121 F CB 0.418 39.253 39.000 -0.275 0.000 1.279 121 F HN 0.137 nan 8.300 nan 0.000 0.441 122 P HA 0.178 nan 4.420 nan 0.000 0.268 122 P C -0.474 176.792 177.300 -0.057 0.000 1.204 122 P CA -0.113 62.653 63.100 -0.557 0.000 0.768 122 P CB 1.432 32.923 31.700 -0.347 0.000 0.842 123 R N 0.733 121.184 120.500 -0.082 0.000 2.282 123 R HA 0.123 4.492 4.340 0.048 0.000 0.195 123 R C 0.947 177.389 176.300 0.238 0.000 0.909 123 R CA 0.595 56.748 56.100 0.089 0.000 1.039 123 R CB 0.288 30.540 30.300 -0.080 0.000 1.015 123 R HN 0.618 nan 8.270 nan 0.000 0.513 124 T N -3.171 111.465 114.554 0.138 0.000 2.916 124 T HA 0.317 4.696 4.350 0.048 0.000 0.292 124 T C 0.885 175.493 174.700 -0.153 0.000 1.064 124 T CA -0.825 61.360 62.100 0.142 0.000 1.011 124 T CB 1.883 70.757 68.868 0.011 0.000 1.152 124 T HN -0.034 nan 8.240 nan 0.000 0.510 125 I N 0.529 120.997 120.570 -0.170 0.000 2.493 125 I HA -0.134 4.065 4.170 0.048 0.000 0.254 125 I C 2.512 178.206 176.117 -0.705 0.000 1.160 125 I CA 1.276 62.205 61.300 -0.619 0.000 1.445 125 I CB -0.060 37.753 38.000 -0.312 0.000 1.086 125 I HN 0.757 nan 8.210 nan 0.000 0.433 126 Q N 0.262 119.775 119.800 -0.479 0.000 2.172 126 Q HA -0.209 4.161 4.340 0.048 0.000 0.200 126 Q C 1.756 177.605 176.000 -0.252 0.000 0.964 126 Q CA 1.291 56.903 55.803 -0.318 0.000 0.855 126 Q CB 0.006 28.667 28.738 -0.129 0.000 0.918 126 Q HN 0.553 nan 8.270 nan 0.000 0.444 127 E N 0.445 120.494 120.200 -0.251 0.000 2.401 127 E HA -0.151 4.228 4.350 0.048 0.000 0.199 127 E C 1.553 177.971 176.600 -0.304 0.000 1.023 127 E CA 0.399 56.708 56.400 -0.151 0.000 0.859 127 E CB -0.053 29.642 29.700 -0.008 0.000 0.780 127 E HN 0.394 nan 8.360 nan 0.000 0.523 128 L N 0.971 121.871 121.223 -0.538 0.000 2.353 128 L HA -0.179 4.190 4.340 0.048 0.000 0.220 128 L C 1.505 178.048 176.870 -0.546 0.000 1.133 128 L CA 0.538 54.885 54.840 -0.822 0.000 0.798 128 L CB -0.317 41.367 42.059 -0.625 0.000 0.922 128 L HN 0.043 nan 8.230 nan 0.000 0.445 129 D N 0.498 120.739 120.400 -0.265 0.000 2.265 129 D HA -0.148 4.521 4.640 0.048 0.000 0.208 129 D C 2.169 178.405 176.300 -0.108 0.000 0.977 129 D CA 0.901 54.823 54.000 -0.129 0.000 0.871 129 D CB -0.064 40.675 40.800 -0.103 0.000 0.925 129 D HN 0.349 nan 8.370 nan 0.000 0.485 130 R N -0.270 120.150 120.500 -0.135 0.000 2.237 130 R HA -0.044 4.325 4.340 0.048 0.000 0.219 130 R C 1.734 178.114 176.300 0.133 0.000 1.080 130 R CA 0.312 56.379 56.100 -0.054 0.000 0.995 130 R CB -0.160 30.064 30.300 -0.126 0.000 0.875 130 R HN 0.151 nan 8.270 nan 0.000 0.462 131 F N 1.045 121.032 119.950 0.061 0.000 2.269 131 F HA -0.052 4.504 4.527 0.047 0.000 0.301 131 F C 2.506 178.333 175.800 0.046 0.000 1.082 131 F CA 0.429 58.464 58.000 0.058 0.000 1.360 131 F CB -1.048 37.978 39.000 0.043 0.000 1.041 131 F HN 0.037 nan 8.300 nan 0.000 0.512 132 A N 0.277 123.232 122.820 0.225 0.000 2.024 132 A HA -0.202 4.147 4.320 0.048 0.000 0.220 132 A C 1.702 179.385 177.584 0.165 0.000 1.164 132 A CA 1.689 53.816 52.037 0.149 0.000 0.643 132 A CB -0.757 18.219 19.000 -0.039 0.000 0.806 132 A HN 0.375 nan 8.150 nan 0.000 0.451 133 N N -0.335 118.433 118.700 0.114 0.000 2.322 133 N HA 0.080 4.849 4.740 0.048 0.000 0.216 133 N C 0.132 175.708 175.510 0.109 0.000 1.144 133 N CA 0.275 53.402 53.050 0.127 0.000 0.830 133 N CB 0.554 39.074 38.487 0.055 0.000 1.034 133 N HN 0.678 nan 8.380 nan 0.000 0.484 134 Q N 0.244 120.117 119.800 0.122 0.000 2.057 134 Q HA 0.268 4.637 4.340 0.048 0.000 0.216 134 Q C 0.252 176.292 176.000 0.066 0.000 0.788 134 Q CA -0.150 55.705 55.803 0.086 0.000 1.053 134 Q CB 1.019 29.810 28.738 0.087 0.000 1.210 134 Q HN 0.388 nan 8.270 nan 0.000 0.455 135 I N -2.412 118.208 120.570 0.084 0.000 3.078 135 I HA 0.369 4.568 4.170 0.048 0.000 0.318 135 I C -0.019 176.127 176.117 0.049 0.000 1.016 135 I CA -1.411 59.927 61.300 0.063 0.000 1.130 135 I CB 0.612 38.664 38.000 0.088 0.000 1.397 135 I HN -0.127 nan 8.210 nan 0.000 0.570 136 L N 2.734 123.985 121.223 0.046 0.000 2.369 136 L HA 0.228 4.597 4.340 0.048 0.000 0.279 136 L C 0.949 177.815 176.870 -0.007 0.000 1.108 136 L CA 0.745 55.618 54.840 0.055 0.000 0.852 136 L CB 0.776 42.879 42.059 0.073 0.000 1.169 136 L HN 0.730 nan 8.230 nan 0.000 0.452 137 S N 3.944 119.584 115.700 -0.101 0.000 2.522 137 S HA 0.039 4.538 4.470 0.048 0.000 0.227 137 S C -0.167 174.044 174.600 -0.648 0.000 0.986 137 S CA 0.695 58.663 58.200 -0.386 0.000 0.929 137 S CB -0.372 62.491 63.200 -0.561 0.000 0.769 137 S HN 0.606 nan 8.310 nan 0.000 0.529 138 Y N 2.004 122.312 120.300 0.013 0.000 2.854 138 Y HA 0.559 5.138 4.550 0.048 0.000 0.330 138 Y C 1.018 176.928 175.900 0.016 0.000 1.037 138 Y CA -1.121 56.986 58.100 0.011 0.000 1.263 138 Y CB 0.067 38.534 38.460 0.011 0.000 1.120 138 Y HN 0.077 nan 8.280 nan 0.000 0.532 139 G N 0.592 109.423 108.800 0.051 0.000 2.667 139 G HA2 0.298 4.287 3.960 0.048 0.000 0.250 139 G HA3 0.298 4.287 3.960 0.048 0.000 0.250 139 G C 0.956 175.898 174.900 0.070 0.000 1.212 139 G CA -0.026 45.101 45.100 0.046 0.000 0.874 139 G HN 0.745 nan 8.290 nan 0.000 0.561 140 A N -0.015 122.857 122.820 0.086 0.000 2.019 140 A HA -0.066 4.283 4.320 0.048 0.000 0.219 140 A C 2.110 179.774 177.584 0.133 0.000 1.164 140 A CA 1.893 54.020 52.037 0.151 0.000 0.644 140 A CB -0.281 18.861 19.000 0.238 0.000 0.805 140 A HN 0.761 nan 8.150 nan 0.000 0.449 141 E N 0.697 120.843 120.200 -0.089 0.000 2.478 141 E HA -0.087 4.292 4.350 0.048 0.000 0.198 141 E C 1.275 177.889 176.600 0.023 0.000 1.046 141 E CA 0.678 56.853 56.400 -0.374 0.000 0.870 141 E CB -0.412 29.072 29.700 -0.361 0.000 0.818 141 E HN 0.670 nan 8.360 nan 0.000 0.527 142 L N 0.892 122.168 121.223 0.089 0.000 2.592 142 L HA 0.152 4.521 4.340 0.048 0.000 0.227 142 L C 0.168 177.062 176.870 0.040 0.000 1.127 142 L CA -0.072 54.882 54.840 0.190 0.000 0.884 142 L CB -0.092 42.065 42.059 0.164 0.000 1.065 142 L HN -0.129 nan 8.230 nan 0.000 0.457 143 D N 0.499 120.857 120.400 -0.069 0.000 2.255 143 D HA 0.219 4.888 4.640 0.048 0.000 0.249 143 D C 1.033 176.892 176.300 -0.734 0.000 1.078 143 D CA 0.113 53.938 54.000 -0.291 0.000 0.896 143 D CB 2.043 42.781 40.800 -0.104 0.000 1.194 143 D HN -0.053 nan 8.370 nan 0.000 0.429 144 A N 2.254 124.476 122.820 -0.997 0.000 2.032 144 A HA -0.202 4.147 4.320 0.048 0.000 0.221 144 A C 1.261 178.609 177.584 -0.394 0.000 1.165 144 A CA 1.566 52.919 52.037 -1.140 0.000 0.645 144 A CB -0.237 18.448 19.000 -0.526 0.000 0.807 144 A HN 0.612 nan 8.150 nan 0.000 0.453 145 D N -2.027 118.252 120.400 -0.201 0.000 2.368 145 D HA -0.014 4.655 4.640 0.048 0.000 0.218 145 D C 0.447 176.767 176.300 0.034 0.000 1.112 145 D CA -0.399 53.572 54.000 -0.047 0.000 0.834 145 D CB -0.776 39.998 40.800 -0.042 0.000 0.953 145 D HN 0.487 nan 8.370 nan 0.000 0.505 146 H N 1.714 120.783 119.070 -0.001 0.000 2.764 146 H HA 0.095 4.680 4.556 0.049 0.000 0.341 146 H C -1.574 173.796 175.328 0.070 0.000 1.072 146 H CA -1.015 55.082 56.048 0.081 0.000 1.444 146 H CB 1.731 31.562 29.762 0.116 0.000 1.458 146 H HN -0.184 nan 8.280 nan 0.000 0.572 147 P HA -0.087 nan 4.420 nan 0.000 0.218 147 P C 0.817 177.963 177.300 -0.256 0.000 1.146 147 P CA 1.736 64.803 63.100 -0.055 0.000 0.813 147 P CB 0.191 31.883 31.700 -0.013 0.000 0.778 148 G N -2.589 106.200 108.800 -0.019 0.000 3.575 148 G HA2 -0.041 3.948 3.960 0.048 0.000 0.273 148 G HA3 -0.041 3.948 3.960 0.048 0.000 0.273 148 G C 0.750 175.674 174.900 0.040 0.000 1.053 148 G CA -0.309 44.526 45.100 -0.442 0.000 0.803 148 G HN 0.079 nan 8.290 nan 0.000 0.528 149 F N 1.822 121.781 119.950 0.015 0.000 2.126 149 F HA -0.011 4.549 4.527 0.055 0.000 0.299 149 F C 2.094 177.908 175.800 0.023 0.000 1.096 149 F CA 1.395 59.419 58.000 0.040 0.000 1.255 149 F CB 0.241 39.278 39.000 0.061 0.000 0.997 149 F HN 0.086 nan 8.300 nan 0.000 0.479 150 K N -0.390 119.906 120.400 -0.173 0.000 2.444 150 K HA -0.028 4.321 4.320 0.048 0.000 0.193 150 K C -0.089 176.433 176.600 -0.130 0.000 1.024 150 K CA 0.192 56.325 56.287 -0.257 0.000 1.077 150 K CB -0.146 32.290 32.500 -0.106 0.000 0.833 150 K HN 0.081 nan 8.250 nan 0.000 0.517 151 D N 1.459 121.828 120.400 -0.052 0.000 2.428 151 D HA 0.061 4.730 4.640 0.048 0.000 0.221 151 D C -1.598 174.754 176.300 0.088 0.000 1.123 151 D CA -2.426 51.615 54.000 0.069 0.000 0.869 151 D CB 1.427 42.349 40.800 0.204 0.000 1.032 151 D HN -0.050 nan 8.370 nan 0.000 0.506 152 P HA -0.114 nan 4.420 nan 0.000 0.221 152 P C 1.482 178.814 177.300 0.053 0.000 1.150 152 P CA 0.280 63.391 63.100 0.018 0.000 0.800 152 P CB 0.715 32.408 31.700 -0.012 0.000 0.787 153 V N -0.594 119.376 119.914 0.093 0.000 2.307 153 V HA -0.239 3.910 4.120 0.048 0.000 0.245 153 V C 2.636 178.809 176.094 0.132 0.000 1.045 153 V CA 1.646 64.002 62.300 0.094 0.000 1.024 153 V CB -1.537 30.352 31.823 0.110 0.000 0.651 153 V HN -0.028 nan 8.190 nan 0.000 0.449 154 Y N 1.492 121.854 120.300 0.104 0.000 2.128 154 Y HA -0.297 4.268 4.550 0.026 0.000 0.284 154 Y C 2.725 178.673 175.900 0.079 0.000 1.154 154 Y CA 2.361 60.547 58.100 0.145 0.000 1.149 154 Y CB -0.284 38.337 38.460 0.270 0.000 0.976 154 Y HN 0.122 nan 8.280 nan 0.000 0.505 155 R N 0.662 121.207 120.500 0.076 0.000 2.091 155 R HA -0.176 4.193 4.340 0.048 0.000 0.238 155 R C 2.284 178.525 176.300 -0.099 0.000 1.136 155 R CA 1.799 57.877 56.100 -0.037 0.000 0.959 155 R CB -1.031 29.270 30.300 0.003 0.000 0.856 155 R HN 0.420 nan 8.270 nan 0.000 0.437 156 A N 0.004 122.786 122.820 -0.062 0.000 1.898 156 A HA -0.103 4.246 4.320 0.048 0.000 0.216 156 A C 2.173 179.693 177.584 -0.107 0.000 1.181 156 A CA 1.530 53.524 52.037 -0.073 0.000 0.620 156 A CB -0.510 18.462 19.000 -0.046 0.000 0.819 156 A HN 0.297 nan 8.150 nan 0.000 0.442 157 R N -0.059 120.374 120.500 -0.111 0.000 2.081 157 R HA -0.058 4.311 4.340 0.048 0.000 0.235 157 R C 2.154 178.405 176.300 -0.081 0.000 1.131 157 R CA 1.536 57.568 56.100 -0.114 0.000 0.960 157 R CB -0.452 29.829 30.300 -0.032 0.000 0.856 157 R HN 0.369 nan 8.270 nan 0.000 0.436 158 R N 0.527 120.909 120.500 -0.197 0.000 2.096 158 R HA -0.121 4.248 4.340 0.048 0.000 0.235 158 R C 2.129 178.389 176.300 -0.066 0.000 1.127 158 R CA 1.685 57.685 56.100 -0.167 0.000 0.968 158 R CB -0.486 29.567 30.300 -0.411 0.000 0.861 158 R HN 0.329 nan 8.270 nan 0.000 0.440 159 K N 1.026 121.366 120.400 -0.100 0.000 2.097 159 K HA -0.179 4.170 4.320 0.048 0.000 0.205 159 K C 2.113 178.670 176.600 -0.072 0.000 1.050 159 K CA 1.411 57.651 56.287 -0.080 0.000 0.938 159 K CB 0.019 32.468 32.500 -0.086 0.000 0.718 159 K HN 0.122 nan 8.250 nan 0.000 0.442 160 Q N -0.400 119.325 119.800 -0.126 0.000 2.050 160 Q HA -0.182 4.187 4.340 0.048 0.000 0.202 160 Q C 1.692 177.569 176.000 -0.204 0.000 0.980 160 Q CA 1.802 57.481 55.803 -0.206 0.000 0.840 160 Q CB -0.132 28.406 28.738 -0.332 0.000 0.898 160 Q HN 0.319 nan 8.270 nan 0.000 0.424 161 F N 0.313 120.255 119.950 -0.012 0.000 2.186 161 F HA -0.072 4.480 4.527 0.042 0.000 0.299 161 F C 2.398 178.242 175.800 0.074 0.000 1.090 161 F CA 1.053 59.083 58.000 0.050 0.000 1.307 161 F CB -0.710 38.371 39.000 0.135 0.000 1.019 161 F HN 0.211 nan 8.300 nan 0.000 0.489 162 A N -0.102 122.840 122.820 0.205 0.000 1.933 162 A HA -0.187 4.162 4.320 0.048 0.000 0.218 162 A C 2.006 179.670 177.584 0.134 0.000 1.175 162 A CA 2.022 54.146 52.037 0.145 0.000 0.628 162 A CB -0.769 18.257 19.000 0.044 0.000 0.814 162 A HN 0.265 nan 8.150 nan 0.000 0.444 163 D N 0.006 120.448 120.400 0.071 0.000 2.144 163 D HA -0.102 4.567 4.640 0.048 0.000 0.199 163 D C 1.857 178.246 176.300 0.148 0.000 0.984 163 D CA 1.077 55.129 54.000 0.086 0.000 0.834 163 D CB -0.327 40.482 40.800 0.015 0.000 0.955 163 D HN 0.535 nan 8.370 nan 0.000 0.465 164 I N 1.307 121.949 120.570 0.119 0.000 2.179 164 I HA -0.274 3.925 4.170 0.048 0.000 0.242 164 I C 2.527 178.770 176.117 0.210 0.000 1.088 164 I CA 1.169 62.555 61.300 0.143 0.000 1.357 164 I CB -0.225 37.850 38.000 0.125 0.000 1.051 164 I HN -0.076 nan 8.210 nan 0.000 0.409 165 A N -0.032 122.925 122.820 0.228 0.000 1.902 165 A HA -0.294 4.055 4.320 0.048 0.000 0.217 165 A C 2.304 180.057 177.584 0.281 0.000 1.181 165 A CA 1.602 53.783 52.037 0.240 0.000 0.623 165 A CB -1.121 18.020 19.000 0.234 0.000 0.818 165 A HN 0.506 nan 8.150 nan 0.000 0.443 166 Y N 1.356 121.735 120.300 0.130 0.000 2.165 166 Y HA -0.195 4.385 4.550 0.049 0.000 0.286 166 Y C 1.811 177.769 175.900 0.097 0.000 1.155 166 Y CA 2.155 60.316 58.100 0.103 0.000 1.164 166 Y CB -0.063 38.434 38.460 0.061 0.000 0.978 166 Y HN 0.347 nan 8.280 nan 0.000 0.513 167 N N -1.146 117.649 118.700 0.159 0.000 2.398 167 N HA -0.097 4.672 4.740 0.048 0.000 0.188 167 N C -0.470 175.058 175.510 0.030 0.000 1.122 167 N CA 0.106 53.184 53.050 0.047 0.000 0.866 167 N CB -0.307 38.235 38.487 0.092 0.000 0.970 167 N HN 0.300 nan 8.380 nan 0.000 0.462 168 Y N 2.187 122.488 120.300 0.002 0.000 2.411 168 Y HA 0.164 4.743 4.550 0.048 0.000 0.333 168 Y C 0.141 176.026 175.900 -0.025 0.000 1.186 168 Y CA 0.007 58.107 58.100 0.000 0.000 1.381 168 Y CB 0.503 38.981 38.460 0.030 0.000 1.273 168 Y HN -0.197 nan 8.280 nan 0.000 0.546 169 R N 3.452 123.395 120.500 -0.927 0.000 2.725 169 R HA 0.142 4.511 4.340 0.048 0.000 0.277 169 R C -1.364 174.510 176.300 -0.711 0.000 0.987 169 R CA -1.321 54.451 56.100 -0.546 0.000 0.901 169 R CB 1.041 31.149 30.300 -0.321 0.000 1.207 169 R HN 0.886 nan 8.270 nan 0.000 0.463 170 H N 0.034 118.904 119.070 -0.333 0.000 3.064 170 H HA 0.118 4.703 4.556 0.048 0.000 0.329 170 H C 1.317 176.544 175.328 -0.168 0.000 1.020 170 H CA 2.547 58.492 56.048 -0.171 0.000 1.402 170 H CB 0.344 30.041 29.762 -0.108 0.000 1.379 170 H HN 0.886 nan 8.280 nan 0.000 0.594 171 G N 3.195 111.441 108.800 -0.924 0.000 2.258 171 G HA2 -0.250 3.739 3.960 0.048 0.000 0.233 171 G HA3 -0.250 3.739 3.960 0.048 0.000 0.233 171 G C 0.125 174.860 174.900 -0.275 0.000 1.006 171 G CA 0.223 44.987 45.100 -0.560 0.000 0.620 171 G HN 0.740 nan 8.290 nan 0.000 0.511 172 Q N 1.904 121.527 119.800 -0.295 0.000 2.260 172 Q HA 0.479 4.848 4.340 0.048 0.000 0.242 172 Q C -2.166 173.879 176.000 0.075 0.000 0.932 172 Q CA -1.575 54.136 55.803 -0.154 0.000 0.891 172 Q CB 1.445 30.017 28.738 -0.276 0.000 1.222 172 Q HN 0.339 nan 8.270 nan 0.000 0.453 173 P HA 0.097 nan 4.420 nan 0.000 0.275 173 P C -0.624 176.812 177.300 0.226 0.000 1.228 173 P CA 0.012 63.184 63.100 0.121 0.000 0.786 173 P CB 0.739 32.476 31.700 0.062 0.000 0.927 174 I N 3.688 124.355 120.570 0.162 0.000 2.496 174 I HA 0.105 4.304 4.170 0.048 0.000 0.285 174 I C -1.807 174.361 176.117 0.085 0.000 1.080 174 I CA -2.014 59.339 61.300 0.088 0.000 1.404 174 I CB -0.101 37.849 38.000 -0.084 0.000 1.403 174 I HN 0.167 nan 8.210 nan 0.000 0.539 175 P HA 0.064 nan 4.420 nan 0.000 0.264 175 P C -0.684 176.641 177.300 0.041 0.000 1.183 175 P CA 0.115 63.254 63.100 0.066 0.000 0.763 175 P CB 0.410 32.151 31.700 0.069 0.000 0.807 176 R N 1.459 121.972 120.500 0.022 0.000 2.490 176 R HA 0.554 4.923 4.340 0.048 0.000 0.278 176 R C -0.590 175.691 176.300 -0.032 0.000 1.069 176 R CA -0.691 55.416 56.100 0.011 0.000 1.080 176 R CB 0.785 31.091 30.300 0.011 0.000 1.030 176 R HN 0.234 nan 8.270 nan 0.000 0.491 177 V N 1.313 121.183 119.914 -0.073 0.000 2.789 177 V HA 0.188 4.337 4.120 0.048 0.000 0.311 177 V C -0.585 175.358 176.094 -0.251 0.000 1.073 177 V CA -0.825 61.352 62.300 -0.204 0.000 0.921 177 V CB 2.005 33.656 31.823 -0.286 0.000 1.009 177 V HN 0.734 nan 8.190 nan 0.000 0.426 178 E N 2.636 122.711 120.200 -0.209 0.000 2.081 178 E HA 0.372 4.751 4.350 0.048 0.000 0.281 178 E C -1.488 175.034 176.600 -0.130 0.000 0.986 178 E CA -0.443 55.893 56.400 -0.107 0.000 0.796 178 E CB 0.646 30.313 29.700 -0.055 0.000 1.085 178 E HN 0.590 nan 8.360 nan 0.000 0.398 179 Y N 3.267 123.587 120.300 0.033 0.000 2.336 179 Y HA 0.132 4.708 4.550 0.043 0.000 0.331 179 Y C 0.937 176.863 175.900 0.044 0.000 1.211 179 Y CA -0.204 57.932 58.100 0.061 0.000 1.346 179 Y CB 0.793 39.269 38.460 0.027 0.000 1.271 179 Y HN 0.429 nan 8.280 nan 0.000 0.538 180 M N 1.977 121.706 119.600 0.214 0.000 2.202 180 M HA 0.048 4.557 4.480 0.048 0.000 0.316 180 M C 1.292 177.669 176.300 0.129 0.000 1.138 180 M CA -0.293 55.088 55.300 0.135 0.000 1.151 180 M CB 0.568 33.241 32.600 0.121 0.000 1.422 180 M HN 0.667 nan 8.290 nan 0.000 0.471 181 E N 1.226 121.479 120.200 0.088 0.000 2.085 181 E HA -0.202 4.177 4.350 0.048 0.000 0.194 181 E C 1.678 178.324 176.600 0.076 0.000 0.994 181 E CA 1.765 58.209 56.400 0.073 0.000 0.801 181 E CB -0.203 29.530 29.700 0.054 0.000 0.743 181 E HN 0.606 nan 8.360 nan 0.000 0.453 182 E N 0.910 121.156 120.200 0.078 0.000 2.077 182 E HA -0.159 4.220 4.350 0.048 0.000 0.193 182 E C 2.010 178.664 176.600 0.089 0.000 0.989 182 E CA 1.144 57.585 56.400 0.069 0.000 0.800 182 E CB -0.187 29.548 29.700 0.059 0.000 0.746 182 E HN 0.404 nan 8.360 nan 0.000 0.452 183 E N 0.535 120.815 120.200 0.134 0.000 2.072 183 E HA -0.137 4.242 4.350 0.048 0.000 0.191 183 E C 1.930 178.600 176.600 0.116 0.000 0.985 183 E CA 0.920 57.417 56.400 0.161 0.000 0.801 183 E CB -0.079 29.784 29.700 0.271 0.000 0.750 183 E HN 0.153 nan 8.360 nan 0.000 0.452 184 K N 1.058 121.516 120.400 0.096 0.000 2.097 184 K HA -0.166 4.183 4.320 0.048 0.000 0.206 184 K C 2.156 178.832 176.600 0.127 0.000 1.049 184 K CA 1.023 57.357 56.287 0.078 0.000 0.933 184 K CB -0.039 32.494 32.500 0.056 0.000 0.717 184 K HN -0.051 nan 8.250 nan 0.000 0.442 185 K N 0.489 120.944 120.400 0.091 0.000 2.026 185 K HA -0.132 4.217 4.320 0.048 0.000 0.208 185 K C 1.919 178.558 176.600 0.066 0.000 1.048 185 K CA 1.760 58.087 56.287 0.067 0.000 0.929 185 K CB -0.011 32.516 32.500 0.045 0.000 0.713 185 K HN 0.035 nan 8.250 nan 0.000 0.439 186 T N 0.862 115.465 114.554 0.081 0.000 2.708 186 T HA -0.198 4.181 4.350 0.048 0.000 0.266 186 T C 1.213 175.969 174.700 0.092 0.000 1.037 186 T CA 1.364 63.509 62.100 0.074 0.000 1.146 186 T CB -0.378 68.543 68.868 0.090 0.000 0.865 186 T HN 0.506 nan 8.240 nan 0.000 0.435 187 W N 2.106 123.379 121.300 -0.046 0.000 2.338 187 W HA -0.119 4.568 4.660 0.045 0.000 0.304 187 W C 2.223 178.725 176.519 -0.030 0.000 1.212 187 W CA 1.279 58.584 57.345 -0.067 0.000 1.264 187 W CB -0.899 28.460 29.460 -0.168 0.000 1.142 187 W HN 0.340 nan 8.180 nan 0.000 0.512 188 G N 0.491 109.280 108.800 -0.018 0.000 2.422 188 G HA2 -0.271 3.718 3.960 0.048 0.000 0.218 188 G HA3 -0.271 3.718 3.960 0.048 0.000 0.218 188 G C 1.471 176.306 174.900 -0.107 0.000 1.146 188 G CA 1.755 46.794 45.100 -0.102 0.000 0.769 188 G HN 0.307 nan 8.290 nan 0.000 0.547 189 T N 0.787 115.292 114.554 -0.081 0.000 2.708 189 T HA -0.103 4.276 4.350 0.048 0.000 0.266 189 T C 2.564 177.178 174.700 -0.142 0.000 1.037 189 T CA 1.264 63.309 62.100 -0.092 0.000 1.146 189 T CB -0.269 68.561 68.868 -0.063 0.000 0.865 189 T HN 0.064 nan 8.240 nan 0.000 0.435 190 V N 0.988 120.804 119.914 -0.164 0.000 2.295 190 V HA -0.111 4.038 4.120 0.048 0.000 0.246 190 V C 1.980 177.932 176.094 -0.238 0.000 1.049 190 V CA 1.600 63.786 62.300 -0.189 0.000 1.024 190 V CB -0.729 30.994 31.823 -0.167 0.000 0.648 190 V HN 0.425 nan 8.190 nan 0.000 0.447 191 F N 1.048 120.672 119.950 -0.544 0.000 2.102 191 F HA -0.201 4.356 4.527 0.050 0.000 0.298 191 F C 2.397 178.025 175.800 -0.287 0.000 1.105 191 F CA 2.010 59.704 58.000 -0.511 0.000 1.239 191 F CB -0.169 38.368 39.000 -0.772 0.000 0.991 191 F HN -0.008 nan 8.300 nan 0.000 0.474 192 K N -0.588 119.779 120.400 -0.056 0.000 2.057 192 K HA -0.118 4.231 4.320 0.048 0.000 0.206 192 K C 1.944 178.406 176.600 -0.229 0.000 1.050 192 K CA 1.958 58.176 56.287 -0.115 0.000 0.935 192 K CB -0.494 31.978 32.500 -0.046 0.000 0.715 192 K HN 0.237 nan 8.250 nan 0.000 0.439 193 T N 1.582 115.983 114.554 -0.255 0.000 2.777 193 T HA -0.080 4.299 4.350 0.048 0.000 0.266 193 T C 1.813 176.348 174.700 -0.276 0.000 1.040 193 T CA 0.989 62.887 62.100 -0.336 0.000 1.141 193 T CB -0.114 68.482 68.868 -0.453 0.000 0.868 193 T HN 0.084 nan 8.240 nan 0.000 0.444 194 L N 0.450 121.485 121.223 -0.314 0.000 2.109 194 L HA 0.028 4.397 4.340 0.048 0.000 0.207 194 L C 2.696 179.006 176.870 -0.934 0.000 1.086 194 L CA 1.055 55.623 54.840 -0.453 0.000 0.760 194 L CB -0.371 41.452 42.059 -0.393 0.000 0.910 194 L HN 0.174 nan 8.230 nan 0.000 0.437 195 K N 0.246 120.168 120.400 -0.797 0.000 2.160 195 K HA -0.225 4.124 4.320 0.048 0.000 0.206 195 K C 2.263 178.523 176.600 -0.568 0.000 1.047 195 K CA 1.726 57.551 56.287 -0.770 0.000 0.930 195 K CB -0.042 32.099 32.500 -0.599 0.000 0.720 195 K HN 0.380 nan 8.250 nan 0.000 0.450 196 S N 0.413 115.873 115.700 -0.399 0.000 2.419 196 S HA -0.131 4.368 4.470 0.048 0.000 0.235 196 S C 1.763 176.194 174.600 -0.282 0.000 1.019 196 S CA 1.033 59.085 58.200 -0.247 0.000 0.982 196 S CB -0.353 62.767 63.200 -0.134 0.000 0.789 196 S HN 0.339 nan 8.310 nan 0.000 0.490 197 L N -1.019 119.922 121.223 -0.470 0.000 2.477 197 L HA 0.196 4.565 4.340 0.048 0.000 0.220 197 L C 2.077 178.776 176.870 -0.285 0.000 1.106 197 L CA 0.229 54.785 54.840 -0.472 0.000 0.851 197 L CB -0.502 41.115 42.059 -0.738 0.000 0.994 197 L HN 0.178 nan 8.230 nan 0.000 0.462 198 Y N 1.599 121.736 120.300 -0.272 0.000 2.128 198 Y HA -0.267 4.312 4.550 0.047 0.000 0.284 198 Y C 2.642 178.450 175.900 -0.153 0.000 1.154 198 Y CA 1.068 58.998 58.100 -0.284 0.000 1.149 198 Y CB -0.833 37.395 38.460 -0.387 0.000 0.976 198 Y HN 0.245 nan 8.280 nan 0.000 0.505 199 K N -0.172 120.256 120.400 0.045 0.000 2.211 199 K HA -0.140 4.209 4.320 0.048 0.000 0.204 199 K C 1.535 178.156 176.600 0.036 0.000 1.047 199 K CA 1.959 58.267 56.287 0.035 0.000 0.935 199 K CB -0.821 31.689 32.500 0.018 0.000 0.728 199 K HN 0.475 nan 8.250 nan 0.000 0.452 200 T N -2.622 111.970 114.554 0.062 0.000 3.023 200 T HA 0.093 4.472 4.350 0.048 0.000 0.249 200 T C 1.275 175.956 174.700 -0.032 0.000 1.050 200 T CA 0.231 62.352 62.100 0.034 0.000 1.088 200 T CB -0.111 68.790 68.868 0.056 0.000 0.946 200 T HN 0.278 nan 8.240 nan 0.000 0.480 201 H N 1.726 120.731 119.070 -0.109 0.000 2.557 201 H HA 0.700 5.285 4.556 0.049 0.000 0.281 201 H C 1.264 176.508 175.328 -0.141 0.000 0.990 201 H CA 0.018 55.983 56.048 -0.137 0.000 1.278 201 H CB -0.115 29.537 29.762 -0.184 0.000 1.451 201 H HN 0.563 nan 8.280 nan 0.000 0.516 202 A N 1.029 123.839 122.820 -0.016 0.000 2.322 202 A HA 0.390 4.739 4.320 0.048 0.000 0.269 202 A C 0.684 178.238 177.584 -0.050 0.000 1.094 202 A CA -0.279 51.666 52.037 -0.154 0.000 0.807 202 A CB -0.053 18.676 19.000 -0.452 0.000 1.047 202 A HN 0.599 nan 8.150 nan 0.000 0.487 203 C N 0.833 120.129 119.300 -0.007 0.000 2.705 203 C HA 0.318 4.807 4.460 0.048 0.000 0.382 203 C C 1.524 176.584 174.990 0.116 0.000 1.322 203 C CA -0.069 58.996 59.018 0.078 0.000 2.290 203 C CB -0.860 26.960 27.740 0.133 0.000 2.650 203 C HN 0.947 nan 8.230 nan 0.000 0.695 204 Y N 1.661 121.982 120.300 0.035 0.000 2.114 204 Y HA -0.167 4.413 4.550 0.049 0.000 0.282 204 Y C 2.267 178.235 175.900 0.114 0.000 1.165 204 Y CA 2.685 60.817 58.100 0.054 0.000 1.148 204 Y CB -0.443 38.018 38.460 0.001 0.000 0.972 204 Y HN 0.832 nan 8.280 nan 0.000 0.504 205 E N -0.766 119.452 120.200 0.030 0.000 2.118 205 E HA -0.253 4.126 4.350 0.048 0.000 0.195 205 E C 1.902 178.477 176.600 -0.041 0.000 0.992 205 E CA 1.708 58.111 56.400 0.005 0.000 0.804 205 E CB -0.698 29.122 29.700 0.199 0.000 0.741 205 E HN 0.717 nan 8.360 nan 0.000 0.458 206 Y N 1.471 121.693 120.300 -0.129 0.000 2.133 206 Y HA -0.198 4.380 4.550 0.047 0.000 0.287 206 Y C 1.814 177.619 175.900 -0.159 0.000 1.134 206 Y CA 1.642 59.637 58.100 -0.175 0.000 1.133 206 Y CB -0.106 38.209 38.460 -0.242 0.000 0.987 206 Y HN 0.024 nan 8.280 nan 0.000 0.502 207 N N -0.755 117.983 118.700 0.063 0.000 2.223 207 N HA -0.221 4.548 4.740 0.048 0.000 0.185 207 N C 1.727 177.187 175.510 -0.083 0.000 1.016 207 N CA 1.641 54.694 53.050 0.006 0.000 0.863 207 N CB -0.660 37.832 38.487 0.008 0.000 0.983 207 N HN 0.556 nan 8.380 nan 0.000 0.429 208 H N 0.375 119.258 119.070 -0.312 0.000 2.389 208 H HA 0.036 4.621 4.556 0.049 0.000 0.299 208 H C 1.798 177.041 175.328 -0.142 0.000 1.081 208 H CA 1.140 57.007 56.048 -0.301 0.000 1.345 208 H CB -0.116 29.309 29.762 -0.561 0.000 1.393 208 H HN 0.077 nan 8.280 nan 0.000 0.520 209 I N -0.697 119.675 120.570 -0.331 0.000 3.228 209 I HA 0.002 4.201 4.170 0.048 0.000 0.279 209 I C 1.617 177.568 176.117 -0.277 0.000 1.221 209 I CA 0.294 61.403 61.300 -0.319 0.000 1.458 209 I CB -0.557 37.331 38.000 -0.186 0.000 1.105 209 I HN 0.233 nan 8.210 nan 0.000 0.445 210 F N 2.588 122.300 119.950 -0.397 0.000 2.091 210 F HA -0.180 4.375 4.527 0.047 0.000 0.299 210 F C -0.561 175.100 175.800 -0.232 0.000 1.103 210 F CA 2.166 59.946 58.000 -0.368 0.000 1.228 210 F CB -1.590 37.242 39.000 -0.280 0.000 0.984 210 F HN 0.122 nan 8.300 nan 0.000 0.477 211 P HA -0.197 nan 4.420 nan 0.000 0.216 211 P C 1.944 179.194 177.300 -0.082 0.000 1.150 211 P CA 1.633 64.730 63.100 -0.005 0.000 0.843 211 P CB -0.114 31.601 31.700 0.024 0.000 0.787 212 L N -1.820 119.336 121.223 -0.111 0.000 2.141 212 L HA -0.129 4.240 4.340 0.048 0.000 0.209 212 L C 2.344 179.079 176.870 -0.225 0.000 1.094 212 L CA 1.085 55.930 54.840 0.009 0.000 0.763 212 L CB -0.764 41.330 42.059 0.059 0.000 0.908 212 L HN 0.005 nan 8.230 nan 0.000 0.437 213 L N -0.565 120.280 121.223 -0.630 0.000 2.056 213 L HA -0.173 4.196 4.340 0.048 0.000 0.207 213 L C 2.485 178.972 176.870 -0.638 0.000 1.078 213 L CA 1.193 55.402 54.840 -1.052 0.000 0.749 213 L CB -0.410 40.600 42.059 -1.748 0.000 0.901 213 L HN 0.270 nan 8.230 nan 0.000 0.433 214 E N 0.136 120.077 120.200 -0.431 0.000 2.077 214 E HA -0.268 4.111 4.350 0.048 0.000 0.193 214 E C 2.120 178.674 176.600 -0.076 0.000 0.989 214 E CA 1.206 57.544 56.400 -0.103 0.000 0.800 214 E CB 0.019 29.739 29.700 0.033 0.000 0.746 214 E HN 0.327 nan 8.360 nan 0.000 0.452 215 K N -0.099 120.237 120.400 -0.105 0.000 2.076 215 K HA -0.101 4.248 4.320 0.048 0.000 0.204 215 K C 1.252 177.669 176.600 -0.304 0.000 1.051 215 K CA 1.087 57.255 56.287 -0.199 0.000 0.949 215 K CB 0.152 32.517 32.500 -0.226 0.000 0.726 215 K HN 0.106 nan 8.250 nan 0.000 0.443 216 Y N -1.537 118.671 120.300 -0.153 0.000 2.442 216 Y HA 0.142 4.720 4.550 0.048 0.000 0.250 216 Y C 1.523 177.348 175.900 -0.125 0.000 1.113 216 Y CA -0.319 57.722 58.100 -0.099 0.000 1.273 216 Y CB 0.470 38.928 38.460 -0.005 0.000 1.138 216 Y HN 0.079 nan 8.280 nan 0.000 0.522 217 C N -0.634 118.630 119.300 -0.060 0.000 3.183 217 C HA 0.567 5.056 4.460 0.048 0.000 0.285 217 C C 1.743 176.797 174.990 0.107 0.000 1.313 217 C CA 0.158 59.173 59.018 -0.005 0.000 1.711 217 C CB -0.432 27.249 27.740 -0.098 0.000 2.135 217 C HN 0.765 nan 8.230 nan 0.000 0.651 218 G N 1.141 109.980 108.800 0.066 0.000 2.198 218 G HA2 -0.261 3.728 3.960 0.048 0.000 0.257 218 G HA3 -0.261 3.728 3.960 0.048 0.000 0.257 218 G C -0.229 174.756 174.900 0.142 0.000 1.042 218 G CA -0.404 44.733 45.100 0.062 0.000 0.791 218 G HN 0.401 nan 8.290 nan 0.000 0.502 219 F N 1.341 121.243 119.950 -0.080 0.000 2.468 219 F HA 0.573 5.133 4.527 0.053 0.000 0.356 219 F C 0.819 176.639 175.800 0.032 0.000 1.167 219 F CA -0.345 57.661 58.000 0.010 0.000 1.135 219 F CB 0.225 39.200 39.000 -0.042 0.000 1.197 219 F HN 0.430 nan 8.300 nan 0.000 0.569 220 H N 0.340 119.290 119.070 -0.199 0.000 3.037 220 H HA 0.279 4.863 4.556 0.048 0.000 0.355 220 H C 0.608 175.599 175.328 -0.561 0.000 1.263 220 H CA -0.767 55.091 56.048 -0.315 0.000 1.129 220 H CB 1.240 30.961 29.762 -0.067 0.000 1.861 220 H HN 0.449 nan 8.280 nan 0.000 0.546 221 E N 0.705 120.236 120.200 -1.114 0.000 2.204 221 E HA -0.132 4.247 4.350 0.048 0.000 0.195 221 E C 0.086 176.581 176.600 -0.176 0.000 0.990 221 E CA 1.366 57.401 56.400 -0.609 0.000 0.821 221 E CB 0.203 29.677 29.700 -0.377 0.000 0.750 221 E HN 0.485 nan 8.360 nan 0.000 0.477 222 D N 0.188 120.544 120.400 -0.074 0.000 2.340 222 D HA 0.086 4.755 4.640 0.048 0.000 0.217 222 D C -0.399 175.941 176.300 0.067 0.000 1.081 222 D CA 0.193 54.254 54.000 0.102 0.000 0.842 222 D CB 0.072 40.993 40.800 0.202 0.000 0.934 222 D HN 0.047 nan 8.370 nan 0.000 0.511 223 N N 0.349 119.045 118.700 -0.007 0.000 2.336 223 N HA 0.256 5.025 4.740 0.048 0.000 0.290 223 N C -1.511 173.656 175.510 -0.570 0.000 1.058 223 N CA -0.465 52.482 53.050 -0.173 0.000 0.865 223 N CB 1.757 40.197 38.487 -0.078 0.000 1.581 223 N HN -0.226 nan 8.380 nan 0.000 0.480 224 I N 3.754 123.877 120.570 -0.745 0.000 2.325 224 I HA 0.329 4.528 4.170 0.048 0.000 0.291 224 I C -1.859 173.786 176.117 -0.785 0.000 1.019 224 I CA -1.918 58.606 61.300 -1.293 0.000 1.302 224 I CB 1.171 38.325 38.000 -1.409 0.000 1.401 224 I HN 0.416 nan 8.210 nan 0.000 0.485 225 P HA -0.007 nan 4.420 nan 0.000 0.266 225 P C -0.903 176.261 177.300 -0.226 0.000 1.195 225 P CA -0.204 62.660 63.100 -0.395 0.000 0.768 225 P CB 0.382 31.840 31.700 -0.405 0.000 0.838 226 Q N 2.084 121.845 119.800 -0.065 0.000 2.261 226 Q HA 0.183 4.552 4.340 0.048 0.000 0.252 226 Q C 1.401 177.418 176.000 0.028 0.000 0.915 226 Q CA -0.321 55.495 55.803 0.022 0.000 0.915 226 Q CB 0.990 29.752 28.738 0.041 0.000 1.204 226 Q HN 0.469 nan 8.270 nan 0.000 0.421 227 L N 1.199 122.446 121.223 0.040 0.000 2.081 227 L HA -0.268 4.101 4.340 0.048 0.000 0.212 227 L C 2.029 178.932 176.870 0.054 0.000 1.080 227 L CA 1.399 56.267 54.840 0.046 0.000 0.754 227 L CB -0.256 41.817 42.059 0.025 0.000 0.893 227 L HN 0.639 nan 8.230 nan 0.000 0.433 228 E N 0.721 120.949 120.200 0.047 0.000 2.077 228 E HA -0.221 4.158 4.350 0.048 0.000 0.193 228 E C 1.705 178.350 176.600 0.076 0.000 0.989 228 E CA 1.616 58.049 56.400 0.055 0.000 0.800 228 E CB -0.054 29.677 29.700 0.053 0.000 0.746 228 E HN 0.395 nan 8.360 nan 0.000 0.452 229 D N -0.467 119.979 120.400 0.076 0.000 2.117 229 D HA -0.110 4.559 4.640 0.048 0.000 0.198 229 D C 2.053 178.432 176.300 0.131 0.000 0.982 229 D CA 1.203 55.260 54.000 0.095 0.000 0.828 229 D CB -0.254 40.592 40.800 0.077 0.000 0.967 229 D HN 0.145 nan 8.370 nan 0.000 0.464 230 V N 0.815 120.806 119.914 0.127 0.000 2.343 230 V HA -0.213 3.936 4.120 0.048 0.000 0.247 230 V C 2.635 178.848 176.094 0.198 0.000 1.051 230 V CA 1.773 64.173 62.300 0.167 0.000 1.036 230 V CB -0.589 31.343 31.823 0.182 0.000 0.654 230 V HN 0.184 nan 8.190 nan 0.000 0.451 231 S N -0.997 114.794 115.700 0.152 0.000 2.370 231 S HA -0.253 4.246 4.470 0.048 0.000 0.226 231 S C 2.089 176.772 174.600 0.140 0.000 1.033 231 S CA 1.525 59.810 58.200 0.142 0.000 1.011 231 S CB -0.231 63.026 63.200 0.094 0.000 0.852 231 S HN 0.580 nan 8.310 nan 0.000 0.457 232 Q N -0.114 119.764 119.800 0.130 0.000 2.084 232 Q HA -0.082 4.287 4.340 0.048 0.000 0.202 232 Q C 1.851 177.925 176.000 0.124 0.000 0.978 232 Q CA 1.349 57.217 55.803 0.108 0.000 0.844 232 Q CB -0.753 28.046 28.738 0.101 0.000 0.898 232 Q HN 0.721 nan 8.270 nan 0.000 0.426 233 F N 1.133 121.093 119.950 0.016 0.000 2.075 233 F HA -0.183 4.374 4.527 0.049 0.000 0.297 233 F C 2.072 177.866 175.800 -0.010 0.000 1.113 233 F CA 1.119 59.104 58.000 -0.024 0.000 1.218 233 F CB -0.272 38.704 39.000 -0.040 0.000 0.984 233 F HN -0.028 nan 8.300 nan 0.000 0.472 234 L N 0.014 121.371 121.223 0.222 0.000 2.042 234 L HA -0.294 4.075 4.340 0.048 0.000 0.210 234 L C 2.529 179.433 176.870 0.056 0.000 1.076 234 L CA 1.667 56.591 54.840 0.140 0.000 0.749 234 L CB -0.906 41.290 42.059 0.229 0.000 0.893 234 L HN 0.288 nan 8.230 nan 0.000 0.432 235 Q N -0.811 119.022 119.800 0.055 0.000 2.096 235 Q HA -0.194 4.175 4.340 0.048 0.000 0.204 235 Q C 2.160 178.139 176.000 -0.035 0.000 0.982 235 Q CA 2.064 57.884 55.803 0.028 0.000 0.850 235 Q CB -0.221 28.538 28.738 0.035 0.000 0.901 235 Q HN 0.474 nan 8.270 nan 0.000 0.422 236 T N -0.196 114.294 114.554 -0.105 0.000 2.867 236 T HA -0.127 4.252 4.350 0.048 0.000 0.268 236 T C 1.905 176.483 174.700 -0.204 0.000 1.057 236 T CA 0.969 62.969 62.100 -0.167 0.000 1.136 236 T CB -0.166 68.552 68.868 -0.250 0.000 0.874 236 T HN 0.378 nan 8.240 nan 0.000 0.466 237 C N 1.340 120.487 119.300 -0.255 0.000 2.544 237 C HA 0.076 4.565 4.460 0.048 0.000 0.280 237 C C 2.656 177.616 174.990 -0.049 0.000 1.295 237 C CA 1.231 60.130 59.018 -0.200 0.000 1.702 237 C CB -0.736 26.860 27.740 -0.239 0.000 2.090 237 C HN 0.752 nan 8.230 nan 0.000 0.493 238 T N -4.327 110.242 114.554 0.024 0.000 3.130 238 T HA 0.413 4.792 4.350 0.048 0.000 0.288 238 T C 1.145 175.904 174.700 0.097 0.000 0.936 238 T CA 1.082 63.242 62.100 0.100 0.000 0.897 238 T CB 0.224 69.227 68.868 0.225 0.000 1.178 238 T HN 0.908 nan 8.240 nan 0.000 0.543 239 G N 1.098 109.934 108.800 0.059 0.000 2.179 239 G HA2 -0.234 3.755 3.960 0.048 0.000 0.260 239 G HA3 -0.234 3.755 3.960 0.048 0.000 0.260 239 G C -0.121 174.779 174.900 -0.001 0.000 0.977 239 G CA -0.180 44.932 45.100 0.020 0.000 0.641 239 G HN 0.558 nan 8.290 nan 0.000 0.533 240 F N 1.772 121.714 119.950 -0.014 0.000 2.459 240 F HA 0.615 5.171 4.527 0.048 0.000 0.346 240 F C 1.269 177.054 175.800 -0.025 0.000 1.128 240 F CA 0.581 58.549 58.000 -0.053 0.000 1.268 240 F CB 0.715 39.652 39.000 -0.106 0.000 1.161 240 F HN 0.459 nan 8.300 nan 0.000 0.583 241 R N 3.474 124.059 120.500 0.142 0.000 2.799 241 R HA 0.780 5.149 4.340 0.048 0.000 0.270 241 R C -2.225 174.155 176.300 0.133 0.000 1.010 241 R CA -1.001 55.175 56.100 0.127 0.000 0.916 241 R CB 1.374 31.718 30.300 0.074 0.000 1.228 241 R HN 0.617 nan 8.270 nan 0.000 0.469 242 L N 1.300 122.582 121.223 0.099 0.000 2.334 242 L HA 0.688 5.057 4.340 0.048 0.000 0.270 242 L C -0.148 176.668 176.870 -0.090 0.000 1.018 242 L CA -1.248 53.627 54.840 0.059 0.000 0.811 242 L CB 1.755 43.879 42.059 0.108 0.000 1.271 242 L HN 0.760 nan 8.230 nan 0.000 0.443 243 R N 0.865 121.243 120.500 -0.203 0.000 2.651 243 R HA 0.574 4.943 4.340 0.048 0.000 0.278 243 R C -3.048 173.091 176.300 -0.268 0.000 1.010 243 R CA -1.880 54.014 56.100 -0.343 0.000 0.896 243 R CB 1.787 31.929 30.300 -0.263 0.000 1.211 243 R HN 0.231 nan 8.270 nan 0.000 0.456 244 P HA 0.028 nan 4.420 nan 0.000 0.271 244 P C -0.726 176.603 177.300 0.047 0.000 1.216 244 P CA -0.316 62.725 63.100 -0.100 0.000 0.776 244 P CB 1.632 33.269 31.700 -0.106 0.000 0.881 245 V N 2.813 122.798 119.914 0.118 0.000 2.604 245 V HA 0.502 4.651 4.120 0.048 0.000 0.305 245 V C 1.056 177.283 176.094 0.222 0.000 1.043 245 V CA -0.236 62.189 62.300 0.209 0.000 0.888 245 V CB 1.531 33.503 31.823 0.249 0.000 0.995 245 V HN 0.744 nan 8.190 nan 0.000 0.429 246 A N 5.119 128.077 122.820 0.229 0.000 1.823 246 A HA 0.377 4.726 4.320 0.048 0.000 0.214 246 A C 1.303 179.007 177.584 0.199 0.000 1.227 246 A CA 1.548 53.715 52.037 0.215 0.000 0.616 246 A CB -1.157 17.965 19.000 0.203 0.000 0.874 246 A HN 1.347 nan 8.150 nan 0.000 0.455 247 G N -1.944 106.946 108.800 0.150 0.000 3.175 247 G HA2 0.494 4.483 3.960 0.048 0.000 0.153 247 G HA3 0.494 4.483 3.960 0.048 0.000 0.153 247 G C -0.760 174.211 174.900 0.118 0.000 1.216 247 G CA -0.578 44.597 45.100 0.125 0.000 0.943 247 G HN 0.467 nan 8.290 nan 0.000 0.611 248 L N 0.905 122.180 121.223 0.085 0.000 2.290 248 L HA 0.455 4.824 4.340 0.048 0.000 0.284 248 L C -0.140 176.751 176.870 0.035 0.000 1.078 248 L CA -0.285 54.591 54.840 0.061 0.000 0.815 248 L CB 0.866 42.959 42.059 0.056 0.000 1.162 248 L HN 0.215 nan 8.230 nan 0.000 0.435 249 L N 3.324 124.555 121.223 0.013 0.000 2.399 249 L HA 0.366 4.735 4.340 0.048 0.000 0.266 249 L C 0.707 177.555 176.870 -0.036 0.000 1.114 249 L CA -0.460 54.357 54.840 -0.038 0.000 0.804 249 L CB 1.597 43.604 42.059 -0.086 0.000 1.146 249 L HN 0.733 nan 8.230 nan 0.000 0.451 250 S N 0.662 116.322 115.700 -0.066 0.000 2.589 250 S HA 0.041 4.540 4.470 0.048 0.000 0.265 250 S C 1.092 175.684 174.600 -0.014 0.000 1.342 250 S CA -0.426 57.755 58.200 -0.031 0.000 1.005 250 S CB 1.267 64.448 63.200 -0.032 0.000 0.909 250 S HN 0.613 nan 8.310 nan 0.000 0.555 251 S N 0.582 116.296 115.700 0.023 0.000 2.368 251 S HA -0.124 4.375 4.470 0.048 0.000 0.225 251 S C 1.992 176.630 174.600 0.062 0.000 1.030 251 S CA 1.272 59.510 58.200 0.064 0.000 0.999 251 S CB -0.576 62.666 63.200 0.069 0.000 0.844 251 S HN 0.765 nan 8.310 nan 0.000 0.459 252 R N 1.019 121.537 120.500 0.030 0.000 2.083 252 R HA -0.149 4.220 4.340 0.048 0.000 0.237 252 R C 1.435 177.695 176.300 -0.066 0.000 1.137 252 R CA 2.006 58.123 56.100 0.027 0.000 0.951 252 R CB -0.317 30.020 30.300 0.061 0.000 0.851 252 R HN 0.301 nan 8.270 nan 0.000 0.434 253 D N -0.300 119.943 120.400 -0.260 0.000 2.123 253 D HA -0.154 4.515 4.640 0.048 0.000 0.200 253 D C 1.595 177.556 176.300 -0.565 0.000 0.976 253 D CA 0.930 54.446 54.000 -0.806 0.000 0.831 253 D CB -0.392 39.528 40.800 -1.467 0.000 0.974 253 D HN 0.193 nan 8.370 nan 0.000 0.469 254 F N 1.660 121.382 119.950 -0.380 0.000 2.069 254 F HA -0.150 4.406 4.527 0.048 0.000 0.298 254 F C 2.122 177.903 175.800 -0.030 0.000 1.113 254 F CA 1.291 59.161 58.000 -0.217 0.000 1.214 254 F CB -0.346 38.542 39.000 -0.187 0.000 0.978 254 F HN -0.134 nan 8.300 nan 0.000 0.474 255 L N -0.214 120.933 121.223 -0.126 0.000 2.093 255 L HA -0.097 4.272 4.340 0.048 0.000 0.208 255 L C 2.825 179.676 176.870 -0.033 0.000 1.085 255 L CA 1.132 55.926 54.840 -0.077 0.000 0.755 255 L CB -1.684 40.415 42.059 0.068 0.000 0.904 255 L HN 0.346 nan 8.230 nan 0.000 0.435 256 G N 0.172 108.994 108.800 0.036 0.000 2.469 256 G HA2 -0.243 3.746 3.960 0.048 0.000 0.219 256 G HA3 -0.243 3.746 3.960 0.048 0.000 0.219 256 G C 1.599 176.670 174.900 0.285 0.000 1.150 256 G CA 0.852 46.063 45.100 0.186 0.000 0.763 256 G HN 0.491 nan 8.290 nan 0.000 0.561 257 G N 0.918 109.876 108.800 0.264 0.000 2.422 257 G HA2 -0.157 3.832 3.960 0.048 0.000 0.218 257 G HA3 -0.157 3.832 3.960 0.048 0.000 0.218 257 G C 1.780 176.765 174.900 0.142 0.000 1.146 257 G CA 0.737 46.007 45.100 0.283 0.000 0.769 257 G HN 0.445 nan 8.290 nan 0.000 0.547 258 L N 0.731 121.972 121.223 0.030 0.000 2.187 258 L HA -0.132 4.237 4.340 0.048 0.000 0.213 258 L C 3.358 180.159 176.870 -0.116 0.000 1.100 258 L CA 0.859 55.709 54.840 0.018 0.000 0.765 258 L CB -0.451 41.662 42.059 0.090 0.000 0.904 258 L HN 0.312 nan 8.230 nan 0.000 0.437 259 A N 0.022 122.777 122.820 -0.109 0.000 1.978 259 A HA -0.183 4.166 4.320 0.048 0.000 0.220 259 A C 1.674 178.728 177.584 -0.882 0.000 1.170 259 A CA 1.551 53.356 52.037 -0.387 0.000 0.636 259 A CB -0.640 18.143 19.000 -0.362 0.000 0.810 259 A HN 0.407 nan 8.150 nan 0.000 0.448 260 F N -1.112 118.489 119.950 -0.583 0.000 2.660 260 F HA 0.311 4.868 4.527 0.049 0.000 0.302 260 F C 0.888 176.282 175.800 -0.677 0.000 1.103 260 F CA -0.083 57.453 58.000 -0.775 0.000 1.340 260 F CB -0.108 38.666 39.000 -0.377 0.000 1.048 260 F HN 0.106 nan 8.300 nan 0.000 0.551 261 R N 0.146 120.258 120.500 -0.646 0.000 3.336 261 R HA -0.131 4.238 4.340 0.048 0.000 0.260 261 R C -1.189 174.520 176.300 -0.984 0.000 1.032 261 R CA 0.118 55.455 56.100 -1.273 0.000 0.693 261 R CB -2.174 27.400 30.300 -1.209 0.000 1.134 261 R HN 0.072 nan 8.270 nan 0.000 0.433 262 V N 1.492 121.172 119.914 -0.390 0.000 2.448 262 V HA 0.455 4.604 4.120 0.048 0.000 0.295 262 V C -0.308 175.822 176.094 0.060 0.000 1.025 262 V CA -0.657 61.565 62.300 -0.130 0.000 0.859 262 V CB 1.667 33.428 31.823 -0.103 0.000 0.988 262 V HN 0.199 nan 8.190 nan 0.000 0.431 263 F N 4.423 124.343 119.950 -0.050 0.000 2.402 263 F HA 0.580 5.136 4.527 0.048 0.000 0.355 263 F C 0.240 176.024 175.800 -0.027 0.000 1.123 263 F CA -0.760 57.223 58.000 -0.027 0.000 1.021 263 F CB 0.731 39.647 39.000 -0.139 0.000 1.160 263 F HN 0.578 nan 8.300 nan 0.000 0.451 264 H N 4.983 123.742 119.070 -0.518 0.000 2.899 264 H HA 0.283 4.867 4.556 0.047 0.000 0.303 264 H C -0.363 174.600 175.328 -0.608 0.000 1.042 264 H CA 0.377 56.223 56.048 -0.335 0.000 1.479 264 H CB 0.580 30.313 29.762 -0.048 0.000 1.493 264 H HN 0.698 nan 8.280 nan 0.000 0.534 265 C N 4.443 123.601 119.300 -0.237 0.000 2.408 265 C HA 0.470 4.959 4.460 0.048 0.000 0.321 265 C C 0.423 175.395 174.990 -0.030 0.000 1.245 265 C CA -0.550 58.402 59.018 -0.110 0.000 1.523 265 C CB -0.175 27.599 27.740 0.055 0.000 2.178 265 C HN 1.001 nan 8.230 nan 0.000 0.488 266 T N 2.298 116.825 114.554 -0.044 0.000 2.913 266 T HA 0.238 4.617 4.350 0.048 0.000 0.297 266 T C 0.375 174.921 174.700 -0.256 0.000 1.029 266 T CA -0.091 61.890 62.100 -0.198 0.000 1.104 266 T CB 1.371 69.930 68.868 -0.515 0.000 0.964 266 T HN 0.888 nan 8.240 nan 0.000 0.532 267 Q N 0.718 120.336 119.800 -0.305 0.000 2.280 267 Q HA 0.150 4.519 4.340 0.048 0.000 0.228 267 Q C -0.392 175.218 176.000 -0.650 0.000 0.857 267 Q CA -0.537 55.097 55.803 -0.281 0.000 0.939 267 Q CB 0.298 29.011 28.738 -0.042 0.000 1.114 267 Q HN 0.870 nan 8.270 nan 0.000 0.514 268 Y N -0.724 119.177 120.300 -0.665 0.000 2.298 268 Y HA 0.516 5.093 4.550 0.045 0.000 0.329 268 Y C -0.389 175.390 175.900 -0.202 0.000 1.293 268 Y CA -1.414 56.200 58.100 -0.810 0.000 1.388 268 Y CB 0.444 38.623 38.460 -0.468 0.000 1.309 268 Y HN -0.011 nan 8.280 nan 0.000 0.544 269 I N 2.554 123.248 120.570 0.207 0.000 2.693 269 I HA 0.407 4.606 4.170 0.048 0.000 0.303 269 I C -0.023 176.390 176.117 0.493 0.000 1.025 269 I CA -1.506 59.953 61.300 0.265 0.000 1.086 269 I CB 1.371 39.486 38.000 0.193 0.000 1.268 269 I HN 0.950 nan 8.210 nan 0.000 0.440 270 R N 5.080 125.812 120.500 0.385 0.000 2.861 270 R HA 0.045 4.414 4.340 0.048 0.000 0.268 270 R C -0.124 176.348 176.300 0.286 0.000 1.027 270 R CA -0.311 56.009 56.100 0.367 0.000 1.163 270 R CB 0.078 30.498 30.300 0.200 0.000 1.060 270 R HN 0.647 nan 8.270 nan 0.000 0.483 271 H N 0.361 119.434 119.070 0.005 0.000 2.848 271 H HA -0.005 4.575 4.556 0.041 0.000 0.341 271 H C 0.997 176.312 175.328 -0.021 0.000 1.060 271 H CA 0.997 56.903 56.048 -0.237 0.000 1.444 271 H CB 1.212 30.701 29.762 -0.455 0.000 1.446 271 H HN 0.871 nan 8.280 nan 0.000 0.583 272 G N 2.523 111.062 108.800 -0.435 0.000 2.625 272 G HA2 -0.229 3.760 3.960 0.048 0.000 0.214 272 G HA3 -0.229 3.760 3.960 0.048 0.000 0.214 272 G C 1.566 176.430 174.900 -0.059 0.000 1.132 272 G CA 0.603 45.599 45.100 -0.173 0.000 0.782 272 G HN 0.639 nan 8.290 nan 0.000 0.538 273 S N -0.415 115.322 115.700 0.062 0.000 2.453 273 S HA 0.096 4.595 4.470 0.048 0.000 0.231 273 S C 1.074 175.752 174.600 0.130 0.000 1.005 273 S CA 0.549 58.857 58.200 0.180 0.000 0.949 273 S CB 0.119 63.523 63.200 0.339 0.000 0.774 273 S HN 0.286 nan 8.310 nan 0.000 0.510 274 K N 1.622 122.111 120.400 0.147 0.000 2.992 274 K HA 0.286 4.635 4.320 0.048 0.000 0.178 274 K C -2.451 174.229 176.600 0.133 0.000 1.122 274 K CA -1.605 54.764 56.287 0.137 0.000 0.926 274 K CB 1.895 34.511 32.500 0.194 0.000 1.121 274 K HN 0.097 nan 8.250 nan 0.000 0.610 275 P HA -0.171 nan 4.420 nan 0.000 0.219 275 P C 0.733 178.065 177.300 0.053 0.000 1.146 275 P CA 1.164 64.297 63.100 0.054 0.000 0.808 275 P CB 0.206 31.916 31.700 0.016 0.000 0.779 276 M N -2.156 117.485 119.600 0.067 0.000 2.505 276 M HA 0.157 4.666 4.480 0.048 0.000 0.230 276 M C 0.154 176.556 176.300 0.169 0.000 1.153 276 M CA -0.301 55.043 55.300 0.073 0.000 0.997 276 M CB -0.955 31.663 32.600 0.030 0.000 1.606 276 M HN -0.062 nan 8.290 nan 0.000 0.481 277 Y N -0.482 119.841 120.300 0.038 0.000 2.406 277 Y HA 0.552 5.130 4.550 0.046 0.000 0.340 277 Y C -0.983 174.947 175.900 0.049 0.000 0.975 277 Y CA -0.926 57.201 58.100 0.045 0.000 1.056 277 Y CB 1.735 40.209 38.460 0.023 0.000 1.210 277 Y HN -0.056 nan 8.280 nan 0.000 0.448 278 T N 7.835 121.875 114.554 -0.857 0.000 3.032 278 T HA 0.375 4.754 4.350 0.048 0.000 0.312 278 T C -2.643 171.603 174.700 -0.756 0.000 1.078 278 T CA -1.495 60.181 62.100 -0.706 0.000 1.028 278 T CB 1.586 70.342 68.868 -0.187 0.000 1.091 278 T HN 0.588 nan 8.240 nan 0.000 0.457 279 P HA 0.237 nan 4.420 nan 0.000 0.257 279 P C -0.297 176.983 177.300 -0.034 0.000 1.325 279 P CA 0.056 63.023 63.100 -0.222 0.000 0.850 279 P CB 0.036 31.687 31.700 -0.081 0.000 1.324 280 E N -0.459 119.731 120.200 -0.017 0.000 2.423 280 E HA 0.485 4.864 4.350 0.048 0.000 0.280 280 E C -3.211 173.424 176.600 0.059 0.000 1.030 280 E CA -2.529 53.924 56.400 0.088 0.000 0.812 280 E CB 0.751 30.579 29.700 0.213 0.000 1.313 280 E HN -0.206 nan 8.360 nan 0.000 0.456 281 P HA 0.114 nan 4.420 nan 0.000 0.272 281 P C -1.087 176.279 177.300 0.110 0.000 1.223 281 P CA 0.272 63.384 63.100 0.021 0.000 0.784 281 P CB 0.764 32.547 31.700 0.138 0.000 0.923 282 D N 0.690 121.147 120.400 0.095 0.000 2.744 282 D HA 0.101 4.770 4.640 0.048 0.000 0.304 282 D C 0.889 177.173 176.300 -0.027 0.000 1.179 282 D CA -0.789 53.154 54.000 -0.095 0.000 1.024 282 D CB 0.617 41.490 40.800 0.122 0.000 1.453 282 D HN 0.226 nan 8.370 nan 0.000 0.529 283 I N 0.316 120.818 120.570 -0.113 0.000 2.361 283 I HA -0.225 3.974 4.170 0.048 0.000 0.251 283 I C 1.898 178.118 176.117 0.173 0.000 1.133 283 I CA 1.244 62.533 61.300 -0.019 0.000 1.413 283 I CB 0.060 37.983 38.000 -0.128 0.000 1.073 283 I HN 0.426 nan 8.210 nan 0.000 0.424 284 C N -0.057 119.395 119.300 0.253 0.000 2.429 284 C HA -0.195 4.294 4.460 0.048 0.000 0.277 284 C C 2.691 177.829 174.990 0.247 0.000 1.262 284 C CA 1.366 60.576 59.018 0.320 0.000 1.733 284 C CB -1.580 26.273 27.740 0.189 0.000 2.010 284 C HN 0.668 nan 8.230 nan 0.000 0.483 285 H N 1.410 120.564 119.070 0.139 0.000 2.321 285 H HA -0.098 4.486 4.556 0.047 0.000 0.300 285 H C 2.161 177.617 175.328 0.213 0.000 1.087 285 H CA 1.967 58.091 56.048 0.127 0.000 1.319 285 H CB -0.124 29.704 29.762 0.110 0.000 1.379 285 H HN 0.370 nan 8.280 nan 0.000 0.501 286 E N 0.712 121.032 120.200 0.200 0.000 2.038 286 E HA -0.154 4.225 4.350 0.048 0.000 0.195 286 E C 2.585 179.321 176.600 0.227 0.000 1.000 286 E CA 1.314 57.892 56.400 0.295 0.000 0.803 286 E CB -0.431 29.475 29.700 0.345 0.000 0.750 286 E HN 0.547 nan 8.360 nan 0.000 0.448 287 L N 0.157 121.516 121.223 0.226 0.000 2.109 287 L HA -0.065 4.304 4.340 0.048 0.000 0.207 287 L C 2.549 179.641 176.870 0.371 0.000 1.086 287 L CA 0.688 55.696 54.840 0.280 0.000 0.760 287 L CB -0.310 41.823 42.059 0.125 0.000 0.910 287 L HN 0.057 nan 8.230 nan 0.000 0.437 288 L N -1.109 120.297 121.223 0.304 0.000 2.307 288 L HA 0.093 4.462 4.340 0.048 0.000 0.211 288 L C 2.414 179.397 176.870 0.188 0.000 1.099 288 L CA 0.721 55.771 54.840 0.351 0.000 0.816 288 L CB -0.576 41.663 42.059 0.300 0.000 0.952 288 L HN 0.221 nan 8.230 nan 0.000 0.455 289 G N -1.406 107.368 108.800 -0.045 0.000 2.524 289 G HA2 -0.095 3.894 3.960 0.048 0.000 0.210 289 G HA3 -0.095 3.894 3.960 0.048 0.000 0.210 289 G C 1.403 176.037 174.900 -0.444 0.000 1.187 289 G CA 0.001 44.914 45.100 -0.311 0.000 0.825 289 G HN 0.211 nan 8.290 nan 0.000 0.558 290 H N -0.059 118.803 119.070 -0.346 0.000 2.329 290 H HA 0.080 4.665 4.556 0.047 0.000 0.306 290 H C 2.936 177.951 175.328 -0.522 0.000 1.062 290 H CA 1.045 56.771 56.048 -0.536 0.000 1.364 290 H CB -0.369 29.082 29.762 -0.518 0.000 1.409 290 H HN 0.077 nan 8.280 nan 0.000 0.519 291 V N 1.789 121.694 119.914 -0.015 0.000 2.278 291 V HA -0.228 3.921 4.120 0.048 0.000 0.251 291 V C -0.535 175.500 176.094 -0.099 0.000 1.062 291 V CA 2.317 64.653 62.300 0.059 0.000 1.038 291 V CB -1.344 30.605 31.823 0.209 0.000 0.646 291 V HN 0.352 nan 8.190 nan 0.000 0.447 292 P HA -0.122 nan 4.420 nan 0.000 0.218 292 P C 1.816 178.900 177.300 -0.360 0.000 1.148 292 P CA 1.139 64.014 63.100 -0.375 0.000 0.822 292 P CB -0.017 31.218 31.700 -0.775 0.000 0.784 293 L N -2.419 118.487 121.223 -0.528 0.000 2.156 293 L HA -0.026 4.343 4.340 0.048 0.000 0.208 293 L C 1.909 178.434 176.870 -0.575 0.000 1.095 293 L CA 1.576 55.934 54.840 -0.803 0.000 0.770 293 L CB -1.549 39.557 42.059 -1.587 0.000 0.914 293 L HN -0.013 nan 8.230 nan 0.000 0.439 294 F N 0.435 120.155 119.950 -0.382 0.000 2.641 294 F HA -0.112 4.443 4.527 0.047 0.000 0.298 294 F C 2.617 178.336 175.800 -0.134 0.000 1.146 294 F CA 0.877 58.686 58.000 -0.318 0.000 1.464 294 F CB -0.922 37.717 39.000 -0.602 0.000 1.101 294 F HN 0.190 nan 8.300 nan 0.000 0.585 295 S N -1.893 113.845 115.700 0.063 0.000 2.548 295 S HA -0.006 4.493 4.470 0.048 0.000 0.215 295 S C 0.370 175.017 174.600 0.077 0.000 0.976 295 S CA -0.305 57.941 58.200 0.076 0.000 0.908 295 S CB -0.458 62.791 63.200 0.081 0.000 0.781 295 S HN 0.278 nan 8.310 nan 0.000 0.519 296 D N 1.141 121.597 120.400 0.094 0.000 2.225 296 D HA 0.319 4.988 4.640 0.048 0.000 0.248 296 D C 1.090 177.506 176.300 0.193 0.000 1.096 296 D CA -0.679 53.408 54.000 0.144 0.000 0.863 296 D CB 1.158 42.056 40.800 0.164 0.000 1.156 296 D HN 0.067 nan 8.370 nan 0.000 0.450 297 R N 2.121 122.719 120.500 0.164 0.000 2.073 297 R HA -0.127 4.242 4.340 0.048 0.000 0.234 297 R C 1.489 177.898 176.300 0.181 0.000 1.134 297 R CA 1.565 57.760 56.100 0.158 0.000 0.952 297 R CB -0.080 30.285 30.300 0.109 0.000 0.850 297 R HN 0.464 nan 8.270 nan 0.000 0.433 298 S N 0.311 116.133 115.700 0.204 0.000 2.383 298 S HA -0.140 4.359 4.470 0.048 0.000 0.227 298 S C 1.439 176.175 174.600 0.226 0.000 1.026 298 S CA 1.210 59.544 58.200 0.222 0.000 0.981 298 S CB -0.382 62.984 63.200 0.275 0.000 0.818 298 S HN 0.379 nan 8.310 nan 0.000 0.472 299 F N 2.627 122.606 119.950 0.048 0.000 2.134 299 F HA -0.081 4.475 4.527 0.048 0.000 0.299 299 F C 2.327 178.168 175.800 0.067 0.000 1.097 299 F CA 0.926 58.809 58.000 -0.195 0.000 1.264 299 F CB -0.645 38.024 39.000 -0.552 0.000 1.001 299 F HN 0.176 nan 8.300 nan 0.000 0.479 300 A N -0.019 122.937 122.820 0.227 0.000 1.908 300 A HA -0.252 4.097 4.320 0.048 0.000 0.218 300 A C 2.129 179.850 177.584 0.230 0.000 1.181 300 A CA 1.944 54.190 52.037 0.348 0.000 0.627 300 A CB -0.886 18.379 19.000 0.441 0.000 0.818 300 A HN 0.592 nan 8.150 nan 0.000 0.445 301 Q N -1.779 118.113 119.800 0.153 0.000 2.050 301 Q HA -0.158 4.211 4.340 0.048 0.000 0.202 301 Q C 1.955 178.002 176.000 0.078 0.000 0.980 301 Q CA 1.615 57.482 55.803 0.107 0.000 0.840 301 Q CB -0.366 28.439 28.738 0.111 0.000 0.898 301 Q HN 0.756 nan 8.270 nan 0.000 0.424 302 F N 1.724 121.615 119.950 -0.098 0.000 2.095 302 F HA -0.253 4.303 4.527 0.048 0.000 0.298 302 F C 2.359 178.059 175.800 -0.167 0.000 1.104 302 F CA 1.873 59.781 58.000 -0.155 0.000 1.232 302 F CB -0.734 38.100 39.000 -0.276 0.000 0.987 302 F HN 0.049 nan 8.300 nan 0.000 0.475 303 S N -0.401 114.916 115.700 -0.638 0.000 2.402 303 S HA -0.244 4.255 4.470 0.048 0.000 0.229 303 S C 2.073 176.582 174.600 -0.152 0.000 1.021 303 S CA 1.021 58.890 58.200 -0.553 0.000 0.974 303 S CB -0.943 62.084 63.200 -0.289 0.000 0.800 303 S HN 0.740 nan 8.310 nan 0.000 0.484 304 Q N 0.803 120.576 119.800 -0.045 0.000 2.119 304 Q HA -0.133 4.236 4.340 0.048 0.000 0.201 304 Q C 1.860 177.804 176.000 -0.094 0.000 0.972 304 Q CA 1.277 57.039 55.803 -0.069 0.000 0.847 304 Q CB -0.098 28.583 28.738 -0.096 0.000 0.903 304 Q HN 0.479 nan 8.270 nan 0.000 0.433 305 E N 0.600 120.754 120.200 -0.077 0.000 2.110 305 E HA -0.170 4.209 4.350 0.048 0.000 0.193 305 E C 1.984 178.564 176.600 -0.033 0.000 0.988 305 E CA 0.934 57.314 56.400 -0.033 0.000 0.804 305 E CB -0.172 29.548 29.700 0.032 0.000 0.745 305 E HN 0.512 nan 8.360 nan 0.000 0.458 306 I N 0.477 120.992 120.570 -0.090 0.000 2.179 306 I HA -0.209 3.990 4.170 0.048 0.000 0.242 306 I C 2.496 178.622 176.117 0.016 0.000 1.088 306 I CA 1.333 62.619 61.300 -0.023 0.000 1.357 306 I CB -0.608 37.361 38.000 -0.052 0.000 1.051 306 I HN 0.121 nan 8.210 nan 0.000 0.409 307 G N 1.071 109.863 108.800 -0.013 0.000 2.446 307 G HA2 -0.221 3.768 3.960 0.048 0.000 0.217 307 G HA3 -0.221 3.768 3.960 0.048 0.000 0.217 307 G C 1.718 176.588 174.900 -0.050 0.000 1.168 307 G CA 0.624 45.713 45.100 -0.019 0.000 0.771 307 G HN 0.266 nan 8.290 nan 0.000 0.551 308 L N 0.692 121.866 121.223 -0.082 0.000 2.046 308 L HA -0.062 4.307 4.340 0.048 0.000 0.208 308 L C 3.396 180.226 176.870 -0.066 0.000 1.077 308 L CA 0.990 55.773 54.840 -0.096 0.000 0.747 308 L CB -0.352 41.656 42.059 -0.085 0.000 0.896 308 L HN 0.312 nan 8.230 nan 0.000 0.432 309 A N -0.241 122.568 122.820 -0.017 0.000 2.019 309 A HA -0.207 4.142 4.320 0.048 0.000 0.219 309 A C 2.490 180.072 177.584 -0.003 0.000 1.164 309 A CA 1.875 53.917 52.037 0.009 0.000 0.644 309 A CB -0.563 18.497 19.000 0.100 0.000 0.805 309 A HN 0.528 nan 8.150 nan 0.000 0.449 310 S N -0.502 115.203 115.700 0.008 0.000 2.461 310 S HA 0.157 4.656 4.470 0.048 0.000 0.228 310 S C 0.656 175.229 174.600 -0.045 0.000 1.005 310 S CA -0.203 58.011 58.200 0.022 0.000 0.942 310 S CB -0.690 62.544 63.200 0.057 0.000 0.776 310 S HN 0.376 nan 8.310 nan 0.000 0.514 311 L N 2.479 123.617 121.223 -0.142 0.000 2.562 311 L HA 0.335 4.704 4.340 0.048 0.000 0.271 311 L C 1.619 178.234 176.870 -0.426 0.000 1.167 311 L CA 0.534 55.161 54.840 -0.355 0.000 0.917 311 L CB -0.393 41.327 42.059 -0.565 0.000 1.187 311 L HN 0.531 nan 8.230 nan 0.000 0.482 312 G N 2.354 111.011 108.800 -0.238 0.000 2.168 312 G HA2 -0.296 3.693 3.960 0.048 0.000 0.263 312 G HA3 -0.296 3.693 3.960 0.048 0.000 0.263 312 G C 0.478 175.404 174.900 0.043 0.000 0.977 312 G CA 0.152 45.305 45.100 0.089 0.000 0.659 312 G HN 0.946 nan 8.290 nan 0.000 0.533 313 A N 0.386 123.194 122.820 -0.021 0.000 2.386 313 A HA 0.670 5.019 4.320 0.048 0.000 0.248 313 A C -1.328 176.305 177.584 0.081 0.000 1.082 313 A CA -0.620 51.403 52.037 -0.023 0.000 0.789 313 A CB 0.322 19.326 19.000 0.008 0.000 1.025 313 A HN 0.211 nan 8.150 nan 0.000 0.490 314 P HA 0.093 nan 4.420 nan 0.000 0.272 314 P C 0.085 177.509 177.300 0.206 0.000 1.223 314 P CA -0.277 62.928 63.100 0.174 0.000 0.784 314 P CB 0.538 32.376 31.700 0.229 0.000 0.923 315 D N 1.791 122.283 120.400 0.152 0.000 2.133 315 D HA -0.219 4.450 4.640 0.048 0.000 0.192 315 D C 1.665 178.030 176.300 0.109 0.000 1.001 315 D CA 1.471 55.545 54.000 0.123 0.000 0.844 315 D CB -0.222 40.634 40.800 0.092 0.000 0.944 315 D HN 0.591 nan 8.370 nan 0.000 0.447 316 E N 0.040 120.291 120.200 0.083 0.000 2.265 316 E HA -0.209 4.170 4.350 0.048 0.000 0.196 316 E C 1.802 178.355 176.600 -0.080 0.000 0.996 316 E CA 0.896 57.283 56.400 -0.021 0.000 0.832 316 E CB -0.712 28.927 29.700 -0.101 0.000 0.756 316 E HN 0.474 nan 8.360 nan 0.000 0.491 317 Y N 0.604 120.954 120.300 0.084 0.000 2.448 317 Y HA 0.038 4.617 4.550 0.048 0.000 0.289 317 Y C 2.408 178.392 175.900 0.141 0.000 1.114 317 Y CA 0.180 58.352 58.100 0.120 0.000 1.235 317 Y CB 0.085 38.596 38.460 0.084 0.000 1.045 317 Y HN -0.044 nan 8.280 nan 0.000 0.554 318 I N 0.405 121.124 120.570 0.248 0.000 2.208 318 I HA -0.274 3.925 4.170 0.048 0.000 0.245 318 I C 2.464 178.681 176.117 0.166 0.000 1.097 318 I CA 1.556 62.969 61.300 0.188 0.000 1.363 318 I CB -0.936 37.149 38.000 0.142 0.000 1.051 318 I HN 0.336 nan 8.210 nan 0.000 0.413 319 E N 1.400 121.677 120.200 0.129 0.000 2.153 319 E HA -0.219 4.160 4.350 0.048 0.000 0.194 319 E C 2.060 178.747 176.600 0.145 0.000 0.988 319 E CA 1.139 57.607 56.400 0.113 0.000 0.811 319 E CB 0.154 29.892 29.700 0.062 0.000 0.746 319 E HN 0.464 nan 8.360 nan 0.000 0.466 320 K N 0.039 120.529 120.400 0.151 0.000 2.025 320 K HA -0.044 4.305 4.320 0.048 0.000 0.207 320 K C 2.405 179.122 176.600 0.196 0.000 1.049 320 K CA 0.963 57.357 56.287 0.179 0.000 0.933 320 K CB -0.079 32.570 32.500 0.248 0.000 0.714 320 K HN 0.129 nan 8.250 nan 0.000 0.438 321 L N 0.466 121.832 121.223 0.238 0.000 2.093 321 L HA -0.158 4.211 4.340 0.048 0.000 0.208 321 L C 2.532 179.556 176.870 0.257 0.000 1.085 321 L CA 0.978 55.951 54.840 0.221 0.000 0.755 321 L CB -0.534 41.666 42.059 0.236 0.000 0.904 321 L HN 0.207 nan 8.230 nan 0.000 0.435 322 A N -0.411 122.554 122.820 0.242 0.000 1.933 322 A HA -0.193 4.156 4.320 0.048 0.000 0.218 322 A C 2.367 180.168 177.584 0.362 0.000 1.175 322 A CA 2.322 54.520 52.037 0.267 0.000 0.628 322 A CB -0.819 18.297 19.000 0.194 0.000 0.814 322 A HN 0.378 nan 8.150 nan 0.000 0.444 323 T N 0.114 114.867 114.554 0.332 0.000 2.857 323 T HA -0.018 4.361 4.350 0.048 0.000 0.266 323 T C 1.777 176.741 174.700 0.440 0.000 1.048 323 T CA 1.316 63.660 62.100 0.408 0.000 1.139 323 T CB -0.344 68.762 68.868 0.396 0.000 0.874 323 T HN 0.421 nan 8.240 nan 0.000 0.455 324 I N 0.125 120.884 120.570 0.315 0.000 2.226 324 I HA -0.179 4.020 4.170 0.048 0.000 0.245 324 I C 2.253 178.593 176.117 0.371 0.000 1.100 324 I CA 1.403 62.864 61.300 0.268 0.000 1.374 324 I CB -0.350 37.703 38.000 0.088 0.000 1.057 324 I HN 0.236 nan 8.210 nan 0.000 0.413 325 Y N 0.933 121.390 120.300 0.262 0.000 2.128 325 Y HA -0.327 4.252 4.550 0.048 0.000 0.284 325 Y C 2.456 178.527 175.900 0.286 0.000 1.154 325 Y CA 1.689 59.955 58.100 0.277 0.000 1.149 325 Y CB -0.551 38.089 38.460 0.300 0.000 0.976 325 Y HN 0.277 nan 8.280 nan 0.000 0.505 326 W N 0.256 121.720 121.300 0.272 0.000 2.338 326 W HA -0.296 4.392 4.660 0.047 0.000 0.304 326 W C 1.014 177.460 176.519 -0.123 0.000 1.212 326 W CA 1.908 59.234 57.345 -0.032 0.000 1.264 326 W CB -0.778 28.374 29.460 -0.514 0.000 1.142 326 W HN 0.183 nan 8.180 nan 0.000 0.512 327 F N 0.868 121.007 119.950 0.314 0.000 2.811 327 F HA -0.043 4.514 4.527 0.050 0.000 0.301 327 F C 2.167 178.090 175.800 0.205 0.000 1.151 327 F CA 1.627 59.797 58.000 0.284 0.000 1.412 327 F CB -0.452 38.750 39.000 0.338 0.000 1.113 327 F HN -0.165 nan 8.300 nan 0.000 0.579 328 T N -5.369 109.346 114.554 0.269 0.000 3.429 328 T HA 0.067 4.446 4.350 0.048 0.000 0.212 328 T C 1.779 176.559 174.700 0.133 0.000 0.980 328 T CA 0.631 62.931 62.100 0.333 0.000 1.201 328 T CB -0.741 68.493 68.868 0.611 0.000 1.289 328 T HN -0.181 nan 8.240 nan 0.000 0.346 329 V N 2.437 122.387 119.914 0.059 0.000 2.380 329 V HA -0.119 4.030 4.120 0.048 0.000 0.251 329 V C 2.840 178.699 176.094 -0.392 0.000 1.063 329 V CA 2.131 64.358 62.300 -0.122 0.000 1.055 329 V CB -0.736 30.726 31.823 -0.601 0.000 0.657 329 V HN 0.492 nan 8.190 nan 0.000 0.455 330 E N -1.159 118.730 120.200 -0.518 0.000 2.099 330 E HA 0.085 4.464 4.350 0.048 0.000 0.191 330 E C 1.263 177.130 176.600 -1.221 0.000 0.962 330 E CA 0.884 56.817 56.400 -0.778 0.000 0.826 330 E CB 0.138 29.367 29.700 -0.785 0.000 0.788 330 E HN 0.657 nan 8.360 nan 0.000 0.461 331 F N 0.219 119.846 119.950 -0.539 0.000 2.805 331 F HA 0.343 4.898 4.527 0.048 0.000 0.317 331 F C 0.937 176.589 175.800 -0.247 0.000 1.146 331 F CA -0.468 57.310 58.000 -0.369 0.000 1.265 331 F CB 0.891 39.711 39.000 -0.299 0.000 0.992 331 F HN -0.172 nan 8.300 nan 0.000 0.511 332 G N 1.016 109.543 108.800 -0.454 0.000 2.483 332 G HA2 0.430 4.419 3.960 0.048 0.000 0.248 332 G HA3 0.430 4.419 3.960 0.048 0.000 0.248 332 G C -0.958 173.527 174.900 -0.691 0.000 1.248 332 G CA -0.053 44.680 45.100 -0.612 0.000 0.838 332 G HN 0.003 nan 8.290 nan 0.000 0.566 333 L N 0.758 121.886 121.223 -0.159 0.000 2.346 333 L HA 0.652 5.021 4.340 0.048 0.000 0.274 333 L C 0.359 177.398 176.870 0.283 0.000 1.007 333 L CA -0.990 53.843 54.840 -0.012 0.000 0.818 333 L CB 1.602 43.632 42.059 -0.049 0.000 1.284 333 L HN 0.860 nan 8.230 nan 0.000 0.424 334 C N 0.252 119.700 119.300 0.246 0.000 2.802 334 C HA 0.665 5.154 4.460 0.048 0.000 0.307 334 C C -0.284 174.696 174.990 -0.016 0.000 1.222 334 C CA -1.473 57.615 59.018 0.116 0.000 1.580 334 C CB 1.621 29.339 27.740 -0.037 0.000 2.119 334 C HN 0.799 nan 8.230 nan 0.000 0.479 335 K N 1.349 121.708 120.400 -0.068 0.000 2.270 335 K HA 0.410 4.759 4.320 0.048 0.000 0.276 335 K C -0.445 176.086 176.600 -0.116 0.000 1.023 335 K CA 0.366 56.605 56.287 -0.081 0.000 0.955 335 K CB 0.732 33.185 32.500 -0.077 0.000 0.975 335 K HN 0.814 nan 8.250 nan 0.000 0.471 336 Q N 1.744 121.487 119.800 -0.095 0.000 2.309 336 Q HA 0.277 4.646 4.340 0.048 0.000 0.254 336 Q C -0.130 175.817 176.000 -0.087 0.000 0.938 336 Q CA 0.024 55.767 55.803 -0.100 0.000 0.789 336 Q CB 1.323 30.019 28.738 -0.070 0.000 1.313 336 Q HN 0.846 nan 8.270 nan 0.000 0.438 337 G N 3.608 112.350 108.800 -0.097 0.000 2.556 337 G HA2 -0.302 3.687 3.960 0.048 0.000 0.283 337 G HA3 -0.302 3.687 3.960 0.048 0.000 0.283 337 G C -0.021 174.837 174.900 -0.071 0.000 1.177 337 G CA 0.393 45.443 45.100 -0.083 0.000 0.978 337 G HN 0.710 nan 8.290 nan 0.000 0.554 338 D N 0.772 121.135 120.400 -0.062 0.000 2.402 338 D HA 0.424 5.093 4.640 0.048 0.000 0.216 338 D C 0.893 177.158 176.300 -0.058 0.000 1.128 338 D CA 0.889 54.856 54.000 -0.056 0.000 0.833 338 D CB 0.799 41.570 40.800 -0.049 0.000 0.971 338 D HN 0.366 nan 8.370 nan 0.000 0.503 339 S N -0.142 115.519 115.700 -0.064 0.000 2.767 339 S HA 0.612 5.111 4.470 0.048 0.000 0.300 339 S C -0.665 173.892 174.600 -0.071 0.000 1.123 339 S CA -0.599 57.559 58.200 -0.070 0.000 0.992 339 S CB 1.046 64.202 63.200 -0.073 0.000 1.138 339 S HN -0.104 nan 8.310 nan 0.000 0.550 340 I N 2.382 122.903 120.570 -0.081 0.000 2.509 340 I HA 0.572 4.771 4.170 0.048 0.000 0.293 340 I C -0.448 175.613 176.117 -0.092 0.000 1.020 340 I CA -0.730 60.524 61.300 -0.077 0.000 1.088 340 I CB 1.743 39.694 38.000 -0.082 0.000 1.267 340 I HN 0.567 nan 8.210 nan 0.000 0.430 341 K N 3.230 123.592 120.400 -0.063 0.000 2.482 341 K HA 0.763 5.112 4.320 0.048 0.000 0.257 341 K C -0.867 175.708 176.600 -0.041 0.000 0.969 341 K CA -0.785 55.464 56.287 -0.063 0.000 0.842 341 K CB 2.835 35.320 32.500 -0.025 0.000 1.359 341 K HN 0.657 nan 8.250 nan 0.000 0.441 342 A N 1.146 123.912 122.820 -0.090 0.000 2.331 342 A HA 0.474 4.823 4.320 0.048 0.000 0.283 342 A C -0.195 177.351 177.584 -0.064 0.000 1.142 342 A CA -0.126 51.818 52.037 -0.154 0.000 0.812 342 A CB -0.133 18.726 19.000 -0.235 0.000 1.074 342 A HN 0.856 nan 8.150 nan 0.000 0.497 343 Y N 0.623 120.845 120.300 -0.129 0.000 2.540 343 Y HA 0.465 5.044 4.550 0.048 0.000 0.257 343 Y C 0.808 176.555 175.900 -0.255 0.000 1.090 343 Y CA -0.391 57.634 58.100 -0.125 0.000 1.242 343 Y CB -0.492 38.049 38.460 0.135 0.000 1.325 343 Y HN 0.642 nan 8.280 nan 0.000 0.544 344 G N 1.339 109.703 108.800 -0.726 0.000 2.365 344 G HA2 0.369 4.358 3.960 0.048 0.000 0.249 344 G HA3 0.369 4.358 3.960 0.048 0.000 0.249 344 G C 0.900 175.405 174.900 -0.658 0.000 1.288 344 G CA 0.086 44.748 45.100 -0.729 0.000 0.887 344 G HN 0.619 nan 8.290 nan 0.000 0.524 345 A N 2.466 124.854 122.820 -0.720 0.000 1.940 345 A HA 0.011 4.360 4.320 0.048 0.000 0.219 345 A C 2.590 179.816 177.584 -0.596 0.000 1.176 345 A CA 2.215 53.778 52.037 -0.789 0.000 0.631 345 A CB -0.648 17.489 19.000 -1.438 0.000 0.814 345 A HN 0.978 nan 8.150 nan 0.000 0.446 346 G N -0.577 107.774 108.800 -0.749 0.000 2.443 346 G HA2 -0.053 3.936 3.960 0.048 0.000 0.219 346 G HA3 -0.053 3.936 3.960 0.048 0.000 0.219 346 G C 1.508 176.097 174.900 -0.519 0.000 1.131 346 G CA 0.897 45.570 45.100 -0.712 0.000 0.775 346 G HN 0.440 nan 8.290 nan 0.000 0.547 347 L N -0.275 120.587 121.223 -0.602 0.000 2.068 347 L HA 0.136 4.505 4.340 0.048 0.000 0.204 347 L C 2.712 179.430 176.870 -0.252 0.000 1.076 347 L CA 0.419 55.066 54.840 -0.322 0.000 0.753 347 L CB -0.343 41.501 42.059 -0.358 0.000 0.910 347 L HN 0.142 nan 8.230 nan 0.000 0.439 348 L N -0.305 120.737 121.223 -0.302 0.000 2.362 348 L HA -0.117 4.252 4.340 0.048 0.000 0.219 348 L C 2.020 178.857 176.870 -0.054 0.000 1.134 348 L CA 1.040 55.748 54.840 -0.219 0.000 0.807 348 L CB -0.349 41.477 42.059 -0.388 0.000 0.927 348 L HN 0.349 nan 8.230 nan 0.000 0.447 349 S N -3.345 112.316 115.700 -0.064 0.000 2.593 349 S HA 0.131 4.630 4.470 0.048 0.000 0.236 349 S C 0.533 175.165 174.600 0.054 0.000 0.991 349 S CA -0.517 57.708 58.200 0.041 0.000 0.963 349 S CB 0.494 63.762 63.200 0.114 0.000 0.865 349 S HN 0.128 nan 8.310 nan 0.000 0.488 350 S N 0.743 116.449 115.700 0.011 0.000 2.733 350 S HA 0.470 4.969 4.470 0.048 0.000 0.307 350 S C 0.170 174.783 174.600 0.023 0.000 1.127 350 S CA -0.808 57.423 58.200 0.052 0.000 1.097 350 S CB 0.050 63.291 63.200 0.067 0.000 1.003 350 S HN 0.345 nan 8.310 nan 0.000 0.477 351 F N 4.988 124.890 119.950 -0.081 0.000 2.120 351 F HA 0.016 4.573 4.527 0.050 0.000 0.300 351 F C 1.973 177.711 175.800 -0.103 0.000 1.095 351 F CA 2.512 60.434 58.000 -0.130 0.000 1.249 351 F CB -0.485 38.450 39.000 -0.110 0.000 0.995 351 F HN 0.677 nan 8.300 nan 0.000 0.480 352 G N -1.085 107.776 108.800 0.103 0.000 2.395 352 G HA2 -0.215 3.774 3.960 0.048 0.000 0.214 352 G HA3 -0.215 3.774 3.960 0.048 0.000 0.214 352 G C 1.516 176.222 174.900 -0.323 0.000 1.177 352 G CA 0.596 45.728 45.100 0.054 0.000 0.794 352 G HN 0.442 nan 8.290 nan 0.000 0.532 353 E N -0.425 119.451 120.200 -0.539 0.000 2.208 353 E HA -0.036 4.343 4.350 0.048 0.000 0.193 353 E C 2.325 178.718 176.600 -0.344 0.000 0.988 353 E CA 0.166 56.050 56.400 -0.860 0.000 0.828 353 E CB -0.074 29.266 29.700 -0.599 0.000 0.763 353 E HN 0.286 nan 8.360 nan 0.000 0.478 354 L N 1.139 122.184 121.223 -0.296 0.000 2.083 354 L HA -0.210 4.159 4.340 0.048 0.000 0.209 354 L C 1.978 178.714 176.870 -0.223 0.000 1.083 354 L CA 1.801 56.476 54.840 -0.274 0.000 0.752 354 L CB -0.289 41.566 42.059 -0.340 0.000 0.899 354 L HN 0.136 nan 8.230 nan 0.000 0.433 355 Q N -2.136 117.472 119.800 -0.319 0.000 2.096 355 Q HA -0.222 4.147 4.340 0.048 0.000 0.197 355 Q C 2.163 178.141 176.000 -0.036 0.000 0.964 355 Q CA 1.705 57.396 55.803 -0.187 0.000 0.838 355 Q CB -0.405 28.141 28.738 -0.320 0.000 0.906 355 Q HN 0.635 nan 8.270 nan 0.000 0.444 356 Y N 1.233 121.412 120.300 -0.203 0.000 2.165 356 Y HA -0.305 4.274 4.550 0.049 0.000 0.286 356 Y C 2.452 178.312 175.900 -0.067 0.000 1.155 356 Y CA 1.598 59.627 58.100 -0.117 0.000 1.164 356 Y CB -0.522 37.796 38.460 -0.237 0.000 0.978 356 Y HN 0.387 nan 8.280 nan 0.000 0.513 357 C N -0.203 119.012 119.300 -0.141 0.000 2.437 357 C HA 0.025 4.514 4.460 0.048 0.000 0.283 357 C C 1.835 176.637 174.990 -0.314 0.000 1.424 357 C CA 0.422 59.251 59.018 -0.314 0.000 1.782 357 C CB -1.691 25.689 27.740 -0.601 0.000 1.833 357 C HN 0.566 nan 8.230 nan 0.000 0.532 358 L N 2.145 123.231 121.223 -0.228 0.000 2.818 358 L HA 0.215 4.584 4.340 0.048 0.000 0.243 358 L C 1.232 177.993 176.870 -0.181 0.000 1.185 358 L CA 0.030 54.744 54.840 -0.210 0.000 0.988 358 L CB -0.302 41.607 42.059 -0.249 0.000 1.292 358 L HN 0.505 nan 8.230 nan 0.000 0.519 359 S N -1.244 114.340 115.700 -0.194 0.000 2.690 359 S HA 0.162 4.661 4.470 0.048 0.000 0.285 359 S C 0.959 175.470 174.600 -0.149 0.000 1.135 359 S CA -0.510 57.602 58.200 -0.147 0.000 1.020 359 S CB 0.916 64.044 63.200 -0.120 0.000 1.159 359 S HN 0.363 nan 8.310 nan 0.000 0.534 360 E N -0.071 120.067 120.200 -0.103 0.000 2.478 360 E HA 0.059 4.438 4.350 0.048 0.000 0.194 360 E C 1.207 177.755 176.600 -0.086 0.000 1.045 360 E CA -0.083 56.267 56.400 -0.082 0.000 0.868 360 E CB -0.039 29.632 29.700 -0.049 0.000 0.885 360 E HN 0.383 nan 8.360 nan 0.000 0.505 361 K N 1.400 121.724 120.400 -0.126 0.000 2.001 361 K HA 0.045 4.394 4.320 0.048 0.000 0.208 361 K C -0.943 175.608 176.600 -0.083 0.000 1.048 361 K CA 0.527 56.766 56.287 -0.079 0.000 0.932 361 K CB -1.481 31.025 32.500 0.010 0.000 0.715 361 K HN 0.362 nan 8.250 nan 0.000 0.437 362 P HA 0.050 nan 4.420 nan 0.000 0.272 362 P C -0.680 176.599 177.300 -0.035 0.000 1.230 362 P CA -0.046 63.014 63.100 -0.066 0.000 0.788 362 P CB 0.683 32.378 31.700 -0.008 0.000 0.949 363 K N 1.612 121.986 120.400 -0.043 0.000 2.201 363 K HA 0.348 4.697 4.320 0.048 0.000 0.278 363 K C -0.926 175.631 176.600 -0.071 0.000 1.027 363 K CA -0.643 55.608 56.287 -0.059 0.000 0.909 363 K CB 0.277 32.733 32.500 -0.074 0.000 1.062 363 K HN 0.249 nan 8.250 nan 0.000 0.465 364 L N 5.469 126.659 121.223 -0.054 0.000 2.307 364 L HA 0.492 4.861 4.340 0.048 0.000 0.284 364 L C -0.742 176.066 176.870 -0.103 0.000 1.023 364 L CA -0.308 54.500 54.840 -0.053 0.000 0.810 364 L CB 1.440 43.493 42.059 -0.010 0.000 1.231 364 L HN 0.596 nan 8.230 nan 0.000 0.423 365 L N 5.031 126.147 121.223 -0.178 0.000 2.388 365 L HA 0.618 4.987 4.340 0.048 0.000 0.264 365 L C -2.281 174.595 176.870 0.009 0.000 0.998 365 L CA -1.812 52.945 54.840 -0.139 0.000 0.817 365 L CB 2.652 44.539 42.059 -0.286 0.000 1.338 365 L HN 0.416 nan 8.230 nan 0.000 0.414 366 P HA 0.014 nan 4.420 nan 0.000 0.271 366 P C -0.616 176.840 177.300 0.260 0.000 1.218 366 P CA -0.462 62.717 63.100 0.133 0.000 0.780 366 P CB 1.186 32.934 31.700 0.081 0.000 0.901 367 L N 3.265 124.627 121.223 0.232 0.000 2.500 367 L HA 0.070 4.439 4.340 0.048 0.000 0.272 367 L C 0.200 177.116 176.870 0.078 0.000 1.149 367 L CA 1.054 56.004 54.840 0.184 0.000 0.897 367 L CB -0.611 41.529 42.059 0.134 0.000 1.178 367 L HN 0.331 nan 8.230 nan 0.000 0.473 368 E N 5.689 125.895 120.200 0.009 0.000 2.316 368 E HA 0.150 4.529 4.350 0.048 0.000 0.254 368 E C 0.587 177.146 176.600 -0.069 0.000 0.902 368 E CA -0.364 56.041 56.400 0.008 0.000 0.801 368 E CB 1.277 31.006 29.700 0.049 0.000 1.270 368 E HN 0.667 nan 8.360 nan 0.000 0.414 369 L N 1.611 122.802 121.223 -0.054 0.000 2.127 369 L HA -0.236 4.133 4.340 0.048 0.000 0.211 369 L C 1.521 178.341 176.870 -0.083 0.000 1.089 369 L CA 1.287 56.040 54.840 -0.145 0.000 0.757 369 L CB -0.359 41.575 42.059 -0.208 0.000 0.899 369 L HN 0.446 nan 8.230 nan 0.000 0.434 370 E N 0.512 120.757 120.200 0.074 0.000 2.110 370 E HA -0.167 4.212 4.350 0.048 0.000 0.193 370 E C 2.107 178.745 176.600 0.063 0.000 0.988 370 E CA 1.160 57.648 56.400 0.145 0.000 0.804 370 E CB -0.097 29.687 29.700 0.140 0.000 0.745 370 E HN 0.443 nan 8.360 nan 0.000 0.458 371 K N -0.311 120.093 120.400 0.006 0.000 2.067 371 K HA 0.075 4.424 4.320 0.048 0.000 0.203 371 K C 2.214 178.749 176.600 -0.108 0.000 1.048 371 K CA 1.302 57.586 56.287 -0.004 0.000 0.954 371 K CB -0.121 32.406 32.500 0.044 0.000 0.737 371 K HN 0.009 nan 8.250 nan 0.000 0.444 372 T N 1.641 115.999 114.554 -0.327 0.000 2.720 372 T HA -0.181 4.198 4.350 0.048 0.000 0.268 372 T C 2.040 176.632 174.700 -0.180 0.000 1.037 372 T CA 1.486 63.230 62.100 -0.593 0.000 1.144 372 T CB -0.333 68.049 68.868 -0.809 0.000 0.864 372 T HN 0.318 nan 8.240 nan 0.000 0.444 373 A N 1.572 124.327 122.820 -0.108 0.000 2.032 373 A HA -0.038 4.311 4.320 0.048 0.000 0.221 373 A C 2.087 179.725 177.584 0.091 0.000 1.165 373 A CA 1.456 53.493 52.037 0.000 0.000 0.645 373 A CB -0.820 18.171 19.000 -0.016 0.000 0.807 373 A HN 0.787 nan 8.150 nan 0.000 0.453 374 I N -3.628 116.986 120.570 0.072 0.000 3.974 374 I HA 0.294 4.493 4.170 0.048 0.000 0.334 374 I C 0.358 176.540 176.117 0.109 0.000 1.437 374 I CA -0.501 60.851 61.300 0.086 0.000 1.113 374 I CB -0.060 37.976 38.000 0.060 0.000 1.063 374 I HN 0.102 nan 8.210 nan 0.000 0.400 375 Q N 2.945 122.831 119.800 0.144 0.000 2.332 375 Q HA 0.265 4.634 4.340 0.048 0.000 0.263 375 Q C -0.492 175.707 176.000 0.331 0.000 0.979 375 Q CA 0.318 56.233 55.803 0.187 0.000 0.885 375 Q CB 0.680 29.460 28.738 0.071 0.000 1.218 375 Q HN 0.355 nan 8.270 nan 0.000 0.405 376 N N 2.415 121.250 118.700 0.225 0.000 2.493 376 N HA 0.329 5.098 4.740 0.048 0.000 0.275 376 N C -1.053 174.638 175.510 0.302 0.000 1.186 376 N CA -0.040 53.090 53.050 0.134 0.000 0.978 376 N CB 0.806 39.300 38.487 0.011 0.000 1.184 376 N HN 0.622 nan 8.380 nan 0.000 0.487 377 Y N -2.890 117.436 120.300 0.043 0.000 2.597 377 Y HA 0.507 5.086 4.550 0.048 0.000 0.340 377 Y C -0.441 175.379 175.900 -0.134 0.000 1.097 377 Y CA -1.150 56.949 58.100 -0.002 0.000 1.037 377 Y CB 0.942 39.311 38.460 -0.151 0.000 1.305 377 Y HN 0.288 nan 8.280 nan 0.000 0.463 378 T N 0.541 115.160 114.554 0.109 0.000 2.895 378 T HA 0.489 4.868 4.350 0.048 0.000 0.283 378 T C 0.051 174.829 174.700 0.129 0.000 1.014 378 T CA -0.533 61.578 62.100 0.018 0.000 1.037 378 T CB 1.218 70.102 68.868 0.026 0.000 1.006 378 T HN 0.676 nan 8.240 nan 0.000 0.468 379 V N 3.481 123.442 119.914 0.079 0.000 3.650 379 V HA 0.110 4.259 4.120 0.048 0.000 0.271 379 V C 2.259 178.471 176.094 0.198 0.000 1.281 379 V CA 1.043 63.465 62.300 0.203 0.000 1.120 379 V CB -0.311 31.591 31.823 0.130 0.000 0.856 379 V HN 1.057 nan 8.190 nan 0.000 0.443 380 T N -2.556 112.069 114.554 0.117 0.000 3.023 380 T HA 0.288 4.667 4.350 0.048 0.000 0.253 380 T C 0.408 175.153 174.700 0.074 0.000 1.038 380 T CA -0.015 62.147 62.100 0.103 0.000 0.962 380 T CB 0.395 69.298 68.868 0.058 0.000 1.018 380 T HN 0.518 nan 8.240 nan 0.000 0.521 381 E N 0.108 120.346 120.200 0.062 0.000 2.431 381 E HA 0.594 4.973 4.350 0.048 0.000 0.268 381 E C -1.099 175.570 176.600 0.114 0.000 0.953 381 E CA -1.156 55.242 56.400 -0.004 0.000 0.810 381 E CB 0.741 30.397 29.700 -0.072 0.000 1.369 381 E HN -0.017 nan 8.360 nan 0.000 0.440 382 F N 1.598 121.468 119.950 -0.134 0.000 2.595 382 F HA 0.037 4.593 4.527 0.047 0.000 0.359 382 F C 1.033 176.746 175.800 -0.145 0.000 1.147 382 F CA -0.328 57.547 58.000 -0.209 0.000 1.341 382 F CB 0.086 38.699 39.000 -0.645 0.000 1.104 382 F HN 0.145 nan 8.300 nan 0.000 0.603 383 Q N 4.015 123.862 119.800 0.078 0.000 2.313 383 Q HA 0.110 4.479 4.340 0.048 0.000 0.266 383 Q C -1.523 174.433 176.000 -0.073 0.000 0.989 383 Q CA -1.444 54.299 55.803 -0.100 0.000 0.890 383 Q CB 0.483 28.971 28.738 -0.418 0.000 1.200 383 Q HN 0.291 nan 8.270 nan 0.000 0.396 384 P HA -0.082 nan 4.420 nan 0.000 0.220 384 P C -0.382 176.850 177.300 -0.115 0.000 1.152 384 P CA 0.813 63.921 63.100 0.012 0.000 0.812 384 P CB 0.358 32.071 31.700 0.021 0.000 0.792 385 L N -5.084 115.985 121.223 -0.257 0.000 2.465 385 L HA 0.618 4.987 4.340 0.048 0.000 0.257 385 L C -1.356 175.225 176.870 -0.482 0.000 0.988 385 L CA -2.033 52.601 54.840 -0.343 0.000 0.827 385 L CB 0.421 42.332 42.059 -0.248 0.000 1.397 385 L HN -0.251 nan 8.230 nan 0.000 0.410 386 Y N 0.162 120.423 120.300 -0.065 0.000 2.545 386 Y HA 0.721 5.299 4.550 0.048 0.000 0.348 386 Y C -1.046 174.719 175.900 -0.226 0.000 1.002 386 Y CA -0.639 57.472 58.100 0.018 0.000 1.039 386 Y CB 2.073 40.574 38.460 0.068 0.000 1.271 386 Y HN 0.505 nan 8.280 nan 0.000 0.467 387 Y N 0.565 121.029 120.300 0.274 0.000 2.330 387 Y HA 0.558 5.136 4.550 0.048 0.000 0.336 387 Y C -0.341 175.661 175.900 0.171 0.000 1.036 387 Y CA -1.058 57.130 58.100 0.148 0.000 1.125 387 Y CB 1.366 39.885 38.460 0.097 0.000 1.194 387 Y HN 0.218 nan 8.280 nan 0.000 0.469 388 V N 3.897 123.954 119.914 0.239 0.000 2.383 388 V HA 0.609 4.758 4.120 0.048 0.000 0.275 388 V C 0.186 176.378 176.094 0.163 0.000 1.036 388 V CA -0.928 61.475 62.300 0.171 0.000 0.889 388 V CB 0.739 32.612 31.823 0.083 0.000 0.985 388 V HN 0.890 nan 8.190 nan 0.000 0.459 389 A N 3.863 126.788 122.820 0.176 0.000 2.316 389 A HA 0.547 4.896 4.320 0.048 0.000 0.284 389 A C 1.034 178.596 177.584 -0.036 0.000 1.115 389 A CA -0.438 51.642 52.037 0.071 0.000 0.812 389 A CB 0.503 19.538 19.000 0.059 0.000 1.064 389 A HN 0.816 nan 8.150 nan 0.000 0.489 390 E N 0.584 120.742 120.200 -0.069 0.000 2.107 390 E HA -0.011 4.368 4.350 0.048 0.000 0.191 390 E C 0.619 177.109 176.600 -0.184 0.000 0.982 390 E CA 1.547 57.888 56.400 -0.098 0.000 0.809 390 E CB -0.100 29.556 29.700 -0.073 0.000 0.756 390 E HN 0.836 nan 8.360 nan 0.000 0.459 391 S N -1.826 113.726 115.700 -0.246 0.000 2.627 391 S HA 0.238 4.737 4.470 0.048 0.000 0.268 391 S C 0.121 174.496 174.600 -0.374 0.000 1.130 391 S CA -0.733 57.225 58.200 -0.403 0.000 0.819 391 S CB -0.203 62.839 63.200 -0.263 0.000 1.100 391 S HN -0.116 nan 8.310 nan 0.000 0.465 392 F N 1.580 121.373 119.950 -0.262 0.000 2.234 392 F HA 0.133 4.690 4.527 0.049 0.000 0.299 392 F C 2.223 177.881 175.800 -0.237 0.000 1.087 392 F CA 1.213 58.998 58.000 -0.359 0.000 1.340 392 F CB -1.512 37.376 39.000 -0.186 0.000 1.031 392 F HN 0.663 nan 8.300 nan 0.000 0.500 393 N N -0.024 118.692 118.700 0.027 0.000 2.120 393 N HA -0.216 4.553 4.740 0.048 0.000 0.188 393 N C 1.489 176.998 175.510 -0.001 0.000 1.024 393 N CA 1.364 54.432 53.050 0.031 0.000 0.852 393 N CB -0.239 38.258 38.487 0.016 0.000 1.003 393 N HN 0.214 nan 8.380 nan 0.000 0.424 394 D N 0.256 120.628 120.400 -0.048 0.000 2.117 394 D HA -0.047 4.622 4.640 0.048 0.000 0.198 394 D C 1.876 178.152 176.300 -0.040 0.000 0.982 394 D CA 1.142 55.119 54.000 -0.039 0.000 0.828 394 D CB -0.036 40.730 40.800 -0.056 0.000 0.967 394 D HN 0.279 nan 8.370 nan 0.000 0.464 395 A N 0.609 123.351 122.820 -0.130 0.000 1.902 395 A HA -0.219 4.130 4.320 0.048 0.000 0.217 395 A C 2.116 179.711 177.584 0.020 0.000 1.181 395 A CA 1.815 53.740 52.037 -0.188 0.000 0.623 395 A CB -0.716 17.884 19.000 -0.666 0.000 0.818 395 A HN 0.261 nan 8.150 nan 0.000 0.443 396 K N -0.537 119.910 120.400 0.078 0.000 2.032 396 K HA -0.211 4.138 4.320 0.048 0.000 0.209 396 K C 1.849 178.555 176.600 0.177 0.000 1.048 396 K CA 1.650 58.104 56.287 0.278 0.000 0.927 396 K CB -0.154 32.475 32.500 0.215 0.000 0.712 396 K HN 0.384 nan 8.250 nan 0.000 0.441 397 E N 0.927 121.191 120.200 0.106 0.000 2.110 397 E HA -0.177 4.202 4.350 0.048 0.000 0.193 397 E C 1.916 178.579 176.600 0.104 0.000 0.988 397 E CA 1.296 57.748 56.400 0.088 0.000 0.804 397 E CB 0.007 29.741 29.700 0.056 0.000 0.745 397 E HN 0.370 nan 8.360 nan 0.000 0.458 398 K N 0.251 120.715 120.400 0.108 0.000 2.097 398 K HA -0.052 4.297 4.320 0.048 0.000 0.205 398 K C 2.222 178.931 176.600 0.181 0.000 1.050 398 K CA 0.760 57.122 56.287 0.125 0.000 0.938 398 K CB 0.017 32.573 32.500 0.093 0.000 0.718 398 K HN -0.064 nan 8.250 nan 0.000 0.442 399 V N 1.385 121.422 119.914 0.204 0.000 2.307 399 V HA -0.240 3.909 4.120 0.048 0.000 0.245 399 V C 2.402 178.633 176.094 0.229 0.000 1.045 399 V CA 1.706 64.144 62.300 0.231 0.000 1.024 399 V CB -0.455 31.510 31.823 0.237 0.000 0.651 399 V HN 0.317 nan 8.190 nan 0.000 0.449 400 R N 0.377 120.977 120.500 0.167 0.000 2.091 400 R HA -0.196 4.173 4.340 0.048 0.000 0.238 400 R C 2.155 178.522 176.300 0.111 0.000 1.136 400 R CA 2.054 58.225 56.100 0.119 0.000 0.959 400 R CB -0.270 30.083 30.300 0.089 0.000 0.856 400 R HN 0.532 nan 8.270 nan 0.000 0.437 401 N N 0.168 118.944 118.700 0.128 0.000 2.142 401 N HA -0.179 4.590 4.740 0.048 0.000 0.186 401 N C 1.486 177.071 175.510 0.125 0.000 1.023 401 N CA 1.228 54.341 53.050 0.105 0.000 0.852 401 N CB -0.506 38.043 38.487 0.104 0.000 0.998 401 N HN 0.208 nan 8.380 nan 0.000 0.424 402 F N 1.878 121.856 119.950 0.048 0.000 2.171 402 F HA -0.090 4.467 4.527 0.049 0.000 0.300 402 F C 2.159 177.979 175.800 0.032 0.000 1.090 402 F CA 1.256 59.289 58.000 0.055 0.000 1.293 402 F CB -0.251 38.799 39.000 0.084 0.000 1.013 402 F HN 0.032 nan 8.300 nan 0.000 0.486 403 A N 0.289 123.203 122.820 0.156 0.000 2.019 403 A HA -0.042 4.307 4.320 0.048 0.000 0.219 403 A C 2.273 179.779 177.584 -0.131 0.000 1.164 403 A CA 1.412 53.459 52.037 0.016 0.000 0.644 403 A CB -1.432 17.608 19.000 0.066 0.000 0.805 403 A HN 0.478 nan 8.150 nan 0.000 0.449 404 A N -0.415 122.344 122.820 -0.102 0.000 2.168 404 A HA 0.056 4.405 4.320 0.048 0.000 0.215 404 A C 2.086 179.559 177.584 -0.185 0.000 1.152 404 A CA 1.845 53.809 52.037 -0.121 0.000 0.716 404 A CB -0.888 18.074 19.000 -0.064 0.000 0.794 404 A HN 0.743 nan 8.150 nan 0.000 0.465 405 T N -2.591 111.797 114.554 -0.278 0.000 3.086 405 T HA 0.370 4.749 4.350 0.048 0.000 0.250 405 T C 0.451 174.896 174.700 -0.426 0.000 1.074 405 T CA -0.216 61.699 62.100 -0.308 0.000 0.988 405 T CB -0.478 68.189 68.868 -0.334 0.000 0.988 405 T HN 0.260 nan 8.240 nan 0.000 0.530 406 I N 4.139 124.405 120.570 -0.507 0.000 2.396 406 I HA 0.255 4.454 4.170 0.048 0.000 0.289 406 I C -1.949 173.830 176.117 -0.563 0.000 1.056 406 I CA -2.559 58.296 61.300 -0.741 0.000 1.365 406 I CB 0.905 38.542 38.000 -0.605 0.000 1.407 406 I HN 0.002 nan 8.210 nan 0.000 0.509 407 P HA 0.130 nan 4.420 nan 0.000 0.263 407 P C -0.728 176.367 177.300 -0.341 0.000 1.345 407 P CA 0.173 63.064 63.100 -0.348 0.000 1.119 407 P CB 0.087 31.649 31.700 -0.230 0.000 1.363 408 R N 4.319 124.585 120.500 -0.389 0.000 2.621 408 R HA 0.346 4.715 4.340 0.048 0.000 0.292 408 R C -1.628 174.375 176.300 -0.494 0.000 0.969 408 R CA -1.775 53.984 56.100 -0.568 0.000 0.887 408 R CB 2.137 31.914 30.300 -0.872 0.000 1.180 408 R HN 0.252 nan 8.270 nan 0.000 0.450 409 P HA 0.029 nan 4.420 nan 0.000 0.256 409 P C -0.979 176.345 177.300 0.040 0.000 1.335 409 P CA 0.479 63.526 63.100 -0.089 0.000 0.808 409 P CB 0.007 31.767 31.700 0.100 0.000 1.305 410 F N -3.680 116.261 119.950 -0.015 0.000 3.052 410 F HA 0.714 5.269 4.527 0.048 0.000 0.323 410 F C -1.101 174.679 175.800 -0.033 0.000 1.178 410 F CA -1.495 56.501 58.000 -0.008 0.000 0.892 410 F CB 0.444 39.459 39.000 0.026 0.000 1.416 410 F HN -0.297 nan 8.300 nan 0.000 0.488 411 S N 0.167 116.060 115.700 0.322 0.000 2.570 411 S HA 0.885 5.384 4.470 0.048 0.000 0.286 411 S C -1.428 173.312 174.600 0.233 0.000 1.099 411 S CA -0.251 58.049 58.200 0.166 0.000 0.913 411 S CB 1.681 64.927 63.200 0.077 0.000 1.085 411 S HN 1.537 nan 8.310 nan 0.000 0.480 412 V N 1.759 121.749 119.914 0.128 0.000 2.914 412 V HA 0.864 5.013 4.120 0.048 0.000 0.314 412 V C -1.185 174.932 176.094 0.037 0.000 1.084 412 V CA -0.976 61.374 62.300 0.084 0.000 0.963 412 V CB 1.920 33.765 31.823 0.037 0.000 1.025 412 V HN 0.829 nan 8.190 nan 0.000 0.432 413 R N 1.854 122.372 120.500 0.031 0.000 2.673 413 R HA 0.479 4.848 4.340 0.048 0.000 0.281 413 R C -1.890 174.433 176.300 0.039 0.000 0.991 413 R CA -0.523 55.593 56.100 0.027 0.000 0.896 413 R CB 2.261 32.570 30.300 0.015 0.000 1.201 413 R HN 0.962 nan 8.270 nan 0.000 0.457 414 Y N 1.301 121.528 120.300 -0.120 0.000 2.330 414 Y HA 0.269 4.848 4.550 0.049 0.000 0.336 414 Y C -0.464 175.375 175.900 -0.101 0.000 1.036 414 Y CA -1.158 56.836 58.100 -0.177 0.000 1.125 414 Y CB 1.205 39.513 38.460 -0.253 0.000 1.194 414 Y HN 0.489 nan 8.280 nan 0.000 0.469 415 D N 8.472 128.460 120.400 -0.687 0.000 2.454 415 D HA 0.302 4.971 4.640 0.048 0.000 0.225 415 D C -2.019 173.824 176.300 -0.761 0.000 1.081 415 D CA -2.666 51.060 54.000 -0.455 0.000 0.864 415 D CB 1.593 42.265 40.800 -0.212 0.000 1.040 415 D HN 0.352 nan 8.370 nan 0.000 0.517 416 P HA -0.163 nan 4.420 nan 0.000 0.225 416 P C 0.850 177.930 177.300 -0.366 0.000 1.148 416 P CA 0.778 63.582 63.100 -0.494 0.000 0.779 416 P CB 0.143 31.674 31.700 -0.283 0.000 0.780 417 Y N 1.357 121.547 120.300 -0.183 0.000 2.242 417 Y HA -0.101 4.479 4.550 0.049 0.000 0.291 417 Y C 2.588 178.427 175.900 -0.102 0.000 1.137 417 Y CA 2.171 60.206 58.100 -0.109 0.000 1.181 417 Y CB -1.246 37.161 38.460 -0.087 0.000 0.989 417 Y HN 0.119 nan 8.280 nan 0.000 0.527 418 T N -3.942 110.615 114.554 0.004 0.000 3.044 418 T HA 0.120 4.499 4.350 0.048 0.000 0.260 418 T C 0.413 175.083 174.700 -0.050 0.000 1.019 418 T CA -0.030 62.061 62.100 -0.015 0.000 0.921 418 T CB -0.004 68.853 68.868 -0.019 0.000 1.053 418 T HN 0.309 nan 8.240 nan 0.000 0.533 419 Q N 0.747 120.453 119.800 -0.156 0.000 2.463 419 Q HA -0.159 4.210 4.340 0.048 0.000 0.299 419 Q C -0.498 175.551 176.000 0.081 0.000 1.353 419 Q CA 0.463 56.228 55.803 -0.063 0.000 0.828 419 Q CB -1.338 27.469 28.738 0.115 0.000 1.157 419 Q HN 0.633 nan 8.270 nan 0.000 0.436 420 R N 0.009 120.447 120.500 -0.103 0.000 2.854 420 R HA 0.599 4.968 4.340 0.048 0.000 0.271 420 R C -0.305 175.989 176.300 -0.011 0.000 0.994 420 R CA -1.145 54.985 56.100 0.050 0.000 0.945 420 R CB 1.357 31.660 30.300 0.005 0.000 1.194 420 R HN 0.022 nan 8.270 nan 0.000 0.476 421 I N 2.475 123.103 120.570 0.097 0.000 2.365 421 I HA 0.176 4.375 4.170 0.048 0.000 0.291 421 I C 0.108 176.247 176.117 0.037 0.000 1.004 421 I CA -0.349 60.990 61.300 0.064 0.000 1.311 421 I CB 1.396 39.468 38.000 0.120 0.000 1.401 421 I HN 0.395 nan 8.210 nan 0.000 0.491 422 E N 5.735 125.943 120.200 0.013 0.000 2.216 422 E HA 0.396 4.775 4.350 0.048 0.000 0.279 422 E C -0.717 175.897 176.600 0.024 0.000 0.997 422 E CA -0.684 55.720 56.400 0.007 0.000 0.817 422 E CB 2.369 32.066 29.700 -0.005 0.000 1.096 422 E HN 0.183 nan 8.360 nan 0.000 0.393 423 V N 4.487 124.405 119.914 0.007 0.000 2.398 423 V HA 0.387 4.536 4.120 0.048 0.000 0.286 423 V C 0.376 176.486 176.094 0.027 0.000 1.026 423 V CA -0.531 61.769 62.300 0.000 0.000 0.868 423 V CB 0.750 32.505 31.823 -0.114 0.000 0.982 423 V HN 0.467 nan 8.190 nan 0.000 0.443 424 L N 0.000 121.273 121.223 0.083 0.000 2.949 424 L HA 0.000 4.369 4.340 0.048 0.000 0.249 424 L CA 0.000 54.887 54.840 0.078 0.000 0.813 424 L CB 0.000 42.097 42.059 0.063 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502