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 1cup_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALM DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.739 176.300 -0.936 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.879 0.000 0.988 1 M CB 0.000 31.733 32.600 -1.445 0.000 1.302 2 N N 1.806 120.041 118.700 -0.775 0.000 3.277 2 N HA 0.467 5.206 4.740 -0.001 0.000 0.278 2 N C -0.135 175.210 175.510 -0.276 0.000 1.544 2 N CA -0.624 52.188 53.050 -0.397 0.000 0.869 2 N CB 0.166 38.603 38.487 -0.083 0.000 1.584 2 N HN 0.601 nan 8.380 nan 0.000 0.564 3 I N -0.349 120.180 120.570 -0.069 0.000 2.208 3 I HA -0.020 4.149 4.170 -0.001 0.000 0.245 3 I C 1.193 177.176 176.117 -0.223 0.000 1.097 3 I CA 1.459 62.665 61.300 -0.156 0.000 1.363 3 I CB -0.583 37.278 38.000 -0.233 0.000 1.051 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.812 120.687 119.950 -0.124 0.000 2.128 4 F HA -0.126 4.400 4.527 -0.001 0.000 0.295 4 F C 2.483 178.327 175.800 0.074 0.000 1.100 4 F CA 1.650 59.625 58.000 -0.042 0.000 1.260 4 F CB -0.613 38.331 39.000 -0.094 0.000 1.009 4 F HN 0.099 nan 8.300 nan 0.000 0.476 5 E N -0.124 120.150 120.200 0.123 0.000 2.106 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 5 E C 2.175 178.733 176.600 -0.070 0.000 0.984 5 E CA 1.222 57.625 56.400 0.004 0.000 0.806 5 E CB -0.267 29.355 29.700 -0.130 0.000 0.750 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.688 120.171 119.600 -0.195 0.000 2.099 6 M HA -0.158 4.322 4.480 -0.001 0.000 0.262 6 M C 2.037 178.269 176.300 -0.113 0.000 1.067 6 M CA 1.485 56.594 55.300 -0.318 0.000 1.124 6 M CB 0.045 32.399 32.600 -0.410 0.000 1.353 6 M HN 0.118 nan 8.290 nan 0.000 0.410 7 L N -0.199 120.979 121.223 -0.075 0.000 2.201 7 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 7 L C 2.563 179.401 176.870 -0.053 0.000 1.105 7 L CA 0.965 55.759 54.840 -0.077 0.000 0.775 7 L CB -0.535 41.405 42.059 -0.199 0.000 0.913 7 L HN 0.352 nan 8.230 nan 0.000 0.440 8 R N 0.618 121.122 120.500 0.007 0.000 2.148 8 R HA -0.110 4.229 4.340 -0.001 0.000 0.227 8 R C 2.027 178.307 176.300 -0.032 0.000 1.103 8 R CA 1.318 57.369 56.100 -0.082 0.000 0.983 8 R CB -0.266 30.029 30.300 -0.008 0.000 0.874 8 R HN 0.264 nan 8.270 nan 0.000 0.451 9 I N 0.434 121.023 120.570 0.031 0.000 2.233 9 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 9 I C 1.408 177.577 176.117 0.087 0.000 1.093 9 I CA 1.355 62.701 61.300 0.077 0.000 1.380 9 I CB -0.184 37.923 38.000 0.178 0.000 1.067 9 I HN 0.183 nan 8.210 nan 0.000 0.413 10 D N 0.369 120.846 120.400 0.129 0.000 2.178 10 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 10 D C 2.039 178.389 176.300 0.084 0.000 0.974 10 D CA 1.064 55.141 54.000 0.128 0.000 0.841 10 D CB 0.000 40.909 40.800 0.182 0.000 0.953 10 D HN 0.335 nan 8.370 nan 0.000 0.478 11 E N -0.161 120.069 120.200 0.050 0.000 2.340 11 E HA 0.222 4.571 4.350 -0.001 0.000 0.198 11 E C 1.350 177.962 176.600 0.020 0.000 0.961 11 E CA 0.499 56.942 56.400 0.072 0.000 0.905 11 E CB 0.796 30.547 29.700 0.085 0.000 0.884 11 E HN 0.187 nan 8.360 nan 0.000 0.491 12 G N 1.537 110.317 108.800 -0.033 0.000 2.741 12 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.222 12 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.222 12 G C -1.040 173.805 174.900 -0.092 0.000 1.364 12 G CA -0.155 44.904 45.100 -0.068 0.000 0.866 12 G HN 0.168 nan 8.290 nan 0.000 0.555 13 L N 0.030 121.194 121.223 -0.098 0.000 2.441 13 L HA 0.836 5.175 4.340 -0.001 0.000 0.270 13 L C -0.108 176.711 176.870 -0.085 0.000 0.973 13 L CA -0.755 54.039 54.840 -0.077 0.000 0.842 13 L CB 1.591 43.609 42.059 -0.068 0.000 1.239 13 L HN 0.792 nan 8.230 nan 0.000 0.406 14 R N 5.435 125.903 120.500 -0.054 0.000 2.561 14 R HA 0.517 4.857 4.340 -0.001 0.000 0.297 14 R C -0.018 176.333 176.300 0.086 0.000 0.969 14 R CA -0.725 55.346 56.100 -0.049 0.000 0.879 14 R CB 2.016 32.157 30.300 -0.266 0.000 1.178 14 R HN 0.727 nan 8.270 nan 0.000 0.445 15 L N 1.426 122.686 121.223 0.062 0.000 2.607 15 L HA 0.205 4.544 4.340 -0.001 0.000 0.228 15 L C -0.073 176.856 176.870 0.098 0.000 1.123 15 L CA 0.508 55.395 54.840 0.078 0.000 0.890 15 L CB -0.040 42.045 42.059 0.043 0.000 1.103 15 L HN 0.314 nan 8.230 nan 0.000 0.468 16 K N 0.047 120.526 120.400 0.131 0.000 2.281 16 K HA 0.501 4.820 4.320 -0.001 0.000 0.242 16 K C -0.287 176.445 176.600 0.220 0.000 0.971 16 K CA -0.633 55.734 56.287 0.134 0.000 0.834 16 K CB 2.156 34.724 32.500 0.114 0.000 1.181 16 K HN -0.140 nan 8.250 nan 0.000 0.435 17 I N 3.146 123.810 120.570 0.157 0.000 2.880 17 I HA -0.082 4.087 4.170 -0.001 0.000 0.296 17 I C -0.159 176.123 176.117 0.275 0.000 1.220 17 I CA 0.612 62.005 61.300 0.156 0.000 1.435 17 I CB -0.101 37.931 38.000 0.054 0.000 1.339 17 I HN 0.589 nan 8.210 nan 0.000 0.583 18 Y N 3.717 124.125 120.300 0.180 0.000 2.689 18 Y HA 0.623 5.172 4.550 -0.001 0.000 0.333 18 Y C -1.267 174.726 175.900 0.155 0.000 1.190 18 Y CA -1.531 56.660 58.100 0.152 0.000 1.063 18 Y CB 0.952 39.463 38.460 0.086 0.000 1.294 18 Y HN 0.243 nan 8.280 nan 0.000 0.466 19 K N 2.131 122.625 120.400 0.156 0.000 2.159 19 K HA 0.222 4.541 4.320 -0.001 0.000 0.266 19 K C -0.940 175.694 176.600 0.057 0.000 0.975 19 K CA -0.803 55.447 56.287 -0.061 0.000 0.865 19 K CB 1.423 33.837 32.500 -0.142 0.000 1.087 19 K HN 0.861 nan 8.250 nan 0.000 0.446 20 D N 0.498 120.863 120.400 -0.058 0.000 2.376 20 D HA -0.063 4.576 4.640 -0.001 0.000 0.268 20 D C 1.115 177.413 176.300 -0.003 0.000 1.252 20 D CA -0.149 53.885 54.000 0.056 0.000 1.041 20 D CB -0.087 40.741 40.800 0.046 0.000 1.109 20 D HN 0.555 nan 8.370 nan 0.000 0.552 21 T N -3.213 111.352 114.554 0.018 0.000 2.962 21 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 21 T C 1.058 175.694 174.700 -0.106 0.000 1.088 21 T CA 0.808 62.895 62.100 -0.021 0.000 1.127 21 T CB -0.208 68.670 68.868 0.016 0.000 0.883 21 T HN 0.406 nan 8.240 nan 0.000 0.493 22 E N 0.873 120.946 120.200 -0.212 0.000 2.474 22 E HA 0.249 4.599 4.350 -0.001 0.000 0.195 22 E C 1.524 177.698 176.600 -0.709 0.000 1.039 22 E CA 0.475 56.614 56.400 -0.435 0.000 0.881 22 E CB 0.237 29.619 29.700 -0.531 0.000 0.970 22 E HN 0.722 nan 8.360 nan 0.000 0.486 23 G N 1.352 109.846 108.800 -0.510 0.000 2.132 23 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.234 23 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.234 23 G C -0.110 174.483 174.900 -0.513 0.000 0.989 23 G CA 0.036 44.873 45.100 -0.438 0.000 0.676 23 G HN 0.282 nan 8.290 nan 0.000 0.522 24 Y N -0.879 119.303 120.300 -0.198 0.000 2.335 24 Y HA 0.574 5.123 4.550 -0.001 0.000 0.323 24 Y C 0.995 176.728 175.900 -0.278 0.000 1.224 24 Y CA -1.347 56.609 58.100 -0.239 0.000 1.241 24 Y CB 0.805 39.191 38.460 -0.123 0.000 1.235 24 Y HN 0.155 nan 8.280 nan 0.000 0.492 25 Y N 1.521 121.870 120.300 0.082 0.000 2.442 25 Y HA 0.181 4.730 4.550 -0.001 0.000 0.330 25 Y C 0.445 176.254 175.900 -0.150 0.000 1.129 25 Y CA 0.382 58.446 58.100 -0.060 0.000 1.365 25 Y CB 0.662 39.110 38.460 -0.020 0.000 1.233 25 Y HN 0.566 nan 8.280 nan 0.000 0.529 26 T N 4.529 118.970 114.554 -0.187 0.000 2.812 26 T HA 0.667 5.016 4.350 -0.001 0.000 0.294 26 T C -1.338 173.124 174.700 -0.398 0.000 1.159 26 T CA -0.716 61.169 62.100 -0.359 0.000 1.008 26 T CB 2.107 70.585 68.868 -0.650 0.000 1.289 26 T HN 0.552 nan 8.240 nan 0.000 0.514 27 I N -0.918 119.597 120.570 -0.092 0.000 3.149 27 I HA 0.559 4.728 4.170 -0.001 0.000 0.310 27 I C 0.556 176.867 176.117 0.323 0.000 1.343 27 I CA 0.355 61.760 61.300 0.175 0.000 0.955 27 I CB 1.537 39.627 38.000 0.151 0.000 1.309 27 I HN 0.919 nan 8.210 nan 0.000 0.478 28 G N 3.582 112.569 108.800 0.312 0.000 2.561 28 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.289 28 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.289 28 G C -0.149 174.863 174.900 0.185 0.000 1.169 28 G CA 0.434 45.655 45.100 0.201 0.000 0.980 28 G HN 0.728 nan 8.290 nan 0.000 0.550 29 I N 2.662 123.303 120.570 0.118 0.000 2.448 29 I HA 0.494 4.663 4.170 -0.001 0.000 0.284 29 I C 1.320 177.563 176.117 0.210 0.000 1.135 29 I CA 0.897 62.184 61.300 -0.022 0.000 1.207 29 I CB 0.374 38.045 38.000 -0.548 0.000 1.548 29 I HN 1.825 nan 8.210 nan 0.000 0.543 30 G N 2.469 111.456 108.800 0.312 0.000 2.160 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.251 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.251 30 G C 0.175 175.212 174.900 0.228 0.000 1.008 30 G CA -0.027 45.285 45.100 0.354 0.000 0.724 30 G HN 0.695 nan 8.290 nan 0.000 0.514 31 H N -0.267 118.889 119.070 0.143 0.000 2.934 31 H HA 0.522 5.077 4.556 -0.001 0.000 0.273 31 H C 0.666 175.989 175.328 -0.008 0.000 1.121 31 H CA -0.728 55.350 56.048 0.050 0.000 1.451 31 H CB 0.462 30.279 29.762 0.091 0.000 1.469 31 H HN 0.385 nan 8.280 nan 0.000 0.476 32 L N 5.944 126.867 121.223 -0.501 0.000 2.477 32 L HA 0.066 4.405 4.340 -0.001 0.000 0.272 32 L C -0.114 176.564 176.870 -0.320 0.000 1.157 32 L CA 0.419 55.070 54.840 -0.315 0.000 0.889 32 L CB 0.220 42.133 42.059 -0.244 0.000 1.158 32 L HN 0.857 nan 8.230 nan 0.000 0.473 33 L N 3.153 124.313 121.223 -0.105 0.000 2.130 33 L HA 0.211 4.551 4.340 -0.001 0.000 0.200 33 L C 0.927 177.780 176.870 -0.028 0.000 1.075 33 L CA 0.900 55.733 54.840 -0.013 0.000 0.768 33 L CB -0.193 41.904 42.059 0.064 0.000 0.933 33 L HN 0.795 nan 8.230 nan 0.000 0.451 34 T N -1.991 112.556 114.554 -0.011 0.000 2.830 34 T HA 0.225 4.574 4.350 -0.001 0.000 0.322 34 T C -0.346 174.297 174.700 -0.095 0.000 1.501 34 T CA -0.666 61.410 62.100 -0.040 0.000 1.036 34 T CB 1.605 70.488 68.868 0.025 0.000 1.379 34 T HN 0.002 nan 8.240 nan 0.000 0.493 35 K N 1.021 121.286 120.400 -0.225 0.000 2.393 35 K HA 0.184 4.503 4.320 -0.001 0.000 0.193 35 K C 1.046 177.584 176.600 -0.104 0.000 1.026 35 K CA -0.008 56.004 56.287 -0.458 0.000 1.064 35 K CB 0.338 32.434 32.500 -0.674 0.000 0.833 35 K HN 0.582 nan 8.250 nan 0.000 0.521 36 S N 1.694 117.392 115.700 -0.002 0.000 2.585 36 S HA 0.120 4.590 4.470 -0.001 0.000 0.273 36 S C -1.878 172.831 174.600 0.181 0.000 1.339 36 S CA -1.124 57.120 58.200 0.073 0.000 1.028 36 S CB 0.862 64.094 63.200 0.053 0.000 0.906 36 S HN -0.134 nan 8.310 nan 0.000 0.528 37 P HA 0.134 nan 4.420 nan 0.000 0.241 37 P C 0.141 177.614 177.300 0.288 0.000 1.191 37 P CA 0.267 63.480 63.100 0.188 0.000 0.771 37 P CB 0.015 31.781 31.700 0.111 0.000 0.929 38 S N 0.351 116.184 115.700 0.222 0.000 2.465 38 S HA 0.182 4.651 4.470 -0.001 0.000 0.279 38 S C 1.020 175.628 174.600 0.013 0.000 1.201 38 S CA -0.666 57.611 58.200 0.129 0.000 1.053 38 S CB 0.078 63.309 63.200 0.052 0.000 0.953 38 S HN -0.129 nan 8.310 nan 0.000 0.488 39 L N 6.097 127.254 121.223 -0.110 0.000 2.201 39 L HA 0.052 4.391 4.340 -0.001 0.000 0.212 39 L C 1.884 178.587 176.870 -0.279 0.000 1.105 39 L CA 1.711 56.276 54.840 -0.457 0.000 0.775 39 L CB -0.663 41.209 42.059 -0.312 0.000 0.913 39 L HN 0.681 nan 8.230 nan 0.000 0.440 40 N N 0.134 118.754 118.700 -0.133 0.000 2.171 40 N HA -0.106 4.634 4.740 -0.001 0.000 0.184 40 N C 1.852 177.311 175.510 -0.084 0.000 1.021 40 N CA 1.419 54.413 53.050 -0.092 0.000 0.854 40 N CB -0.248 38.211 38.487 -0.047 0.000 0.994 40 N HN 0.489 nan 8.380 nan 0.000 0.426 41 A N 1.299 124.081 122.820 -0.063 0.000 1.948 41 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 41 A C 2.367 179.916 177.584 -0.059 0.000 1.177 41 A CA 2.060 54.073 52.037 -0.040 0.000 0.636 41 A CB -0.699 18.298 19.000 -0.006 0.000 0.815 41 A HN 0.352 nan 8.150 nan 0.000 0.449 42 A N -0.594 122.149 122.820 -0.129 0.000 1.930 42 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 42 A C 2.093 179.608 177.584 -0.116 0.000 1.175 42 A CA 1.767 53.716 52.037 -0.147 0.000 0.627 42 A CB -0.352 18.410 19.000 -0.397 0.000 0.815 42 A HN 0.527 nan 8.150 nan 0.000 0.443 43 K N -0.363 119.956 120.400 -0.135 0.000 2.148 43 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 43 K C 2.406 178.979 176.600 -0.046 0.000 1.050 43 K CA 1.200 57.437 56.287 -0.083 0.000 0.942 43 K CB -0.130 32.322 32.500 -0.081 0.000 0.724 43 K HN 0.464 nan 8.250 nan 0.000 0.446 44 S N 0.865 116.539 115.700 -0.044 0.000 2.355 44 S HA -0.146 4.323 4.470 -0.001 0.000 0.222 44 S C 1.805 176.398 174.600 -0.011 0.000 1.031 44 S CA 1.136 59.322 58.200 -0.024 0.000 0.993 44 S CB -0.089 63.098 63.200 -0.021 0.000 0.859 44 S HN 0.179 nan 8.310 nan 0.000 0.453 45 E N 0.963 121.158 120.200 -0.008 0.000 2.077 45 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 45 E C 2.080 178.695 176.600 0.025 0.000 0.989 45 E CA 0.880 57.288 56.400 0.013 0.000 0.800 45 E CB -0.694 29.018 29.700 0.020 0.000 0.746 45 E HN 0.483 nan 8.360 nan 0.000 0.452 46 L N 1.859 123.091 121.223 0.015 0.000 2.012 46 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 46 L C 1.531 178.404 176.870 0.005 0.000 1.073 46 L CA 1.973 56.824 54.840 0.019 0.000 0.748 46 L CB -0.539 41.524 42.059 0.008 0.000 0.891 46 L HN -0.073 nan 8.230 nan 0.000 0.431 47 D N -0.527 119.872 120.400 -0.002 0.000 2.144 47 D HA -0.201 4.439 4.640 -0.001 0.000 0.200 47 D C 2.129 178.428 176.300 -0.003 0.000 0.978 47 D CA 1.315 55.312 54.000 -0.004 0.000 0.833 47 D CB -0.048 40.748 40.800 -0.007 0.000 0.961 47 D HN 0.428 nan 8.370 nan 0.000 0.470 48 K N 0.790 121.190 120.400 0.000 0.000 2.097 48 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 48 K C 1.906 178.507 176.600 0.002 0.000 1.049 48 K CA 1.256 57.544 56.287 0.002 0.000 0.933 48 K CB 0.024 32.528 32.500 0.006 0.000 0.717 48 K HN 0.009 nan 8.250 nan 0.000 0.442 49 A N 0.899 123.721 122.820 0.003 0.000 1.929 49 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 49 A C 1.921 179.486 177.584 -0.032 0.000 1.176 49 A CA 0.977 53.005 52.037 -0.014 0.000 0.628 49 A CB -0.222 18.765 19.000 -0.022 0.000 0.816 49 A HN 0.302 nan 8.150 nan 0.000 0.444 50 I N -1.512 119.044 120.570 -0.024 0.000 3.035 50 I HA 0.119 4.288 4.170 -0.001 0.000 0.271 50 I C 1.742 177.852 176.117 -0.011 0.000 1.190 50 I CA 1.382 62.669 61.300 -0.021 0.000 1.472 50 I CB -1.317 36.675 38.000 -0.014 0.000 1.116 50 I HN 0.508 nan 8.210 nan 0.000 0.443 51 G N 2.914 111.709 108.800 -0.008 0.000 2.142 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.225 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.225 51 G C 0.332 175.230 174.900 -0.004 0.000 1.015 51 G CA 0.406 45.503 45.100 -0.005 0.000 0.716 51 G HN 0.598 nan 8.290 nan 0.000 0.508 52 R N -1.880 118.618 120.500 -0.004 0.000 2.728 52 R HA 0.452 4.791 4.340 -0.001 0.000 0.274 52 R C -1.136 175.163 176.300 -0.003 0.000 1.030 52 R CA -0.842 55.257 56.100 -0.003 0.000 0.876 52 R CB 0.189 30.488 30.300 -0.002 0.000 1.259 52 R HN 0.057 nan 8.270 nan 0.000 0.468 53 N N 0.462 119.160 118.700 -0.003 0.000 2.415 53 N HA 0.045 4.784 4.740 -0.001 0.000 0.250 53 N C 0.731 176.240 175.510 -0.003 0.000 1.127 53 N CA 0.193 53.240 53.050 -0.004 0.000 0.945 53 N CB 1.165 39.649 38.487 -0.004 0.000 1.196 53 N HN 0.656 nan 8.380 nan 0.000 0.499 54 T N 0.430 114.982 114.554 -0.003 0.000 3.031 54 T HA 0.023 4.372 4.350 -0.001 0.000 0.254 54 T C 0.928 175.628 174.700 0.000 0.000 1.060 54 T CA 0.188 62.288 62.100 0.000 0.000 1.135 54 T CB -0.127 68.742 68.868 0.002 0.000 0.896 54 T HN 0.584 nan 8.240 nan 0.000 0.472 55 N N 0.896 119.592 118.700 -0.005 0.000 2.776 55 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 55 N C 0.946 176.453 175.510 -0.005 0.000 1.111 55 N CA 1.465 54.511 53.050 -0.007 0.000 0.711 55 N CB -1.611 36.874 38.487 -0.002 0.000 1.065 55 N HN 1.177 nan 8.380 nan 0.000 0.556 56 G N -2.846 105.950 108.800 -0.006 0.000 2.184 56 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.264 56 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.264 56 G C -0.010 174.905 174.900 0.025 0.000 0.975 56 G CA 0.532 45.632 45.100 -0.000 0.000 0.642 56 G HN 0.936 nan 8.290 nan 0.000 0.536 57 V N 1.745 121.672 119.914 0.023 0.000 2.735 57 V HA 0.814 4.933 4.120 -0.001 0.000 0.310 57 V C 0.488 176.599 176.094 0.029 0.000 1.061 57 V CA -0.396 61.923 62.300 0.032 0.000 0.913 57 V CB 1.928 33.766 31.823 0.026 0.000 1.005 57 V HN 0.708 nan 8.190 nan 0.000 0.428 58 I N 0.540 121.132 120.570 0.036 0.000 3.145 58 I HA 0.864 5.034 4.170 -0.001 0.000 0.313 58 I C 0.219 176.353 176.117 0.028 0.000 1.122 58 I CA -0.642 60.676 61.300 0.030 0.000 0.987 58 I CB 2.466 40.486 38.000 0.033 0.000 1.236 58 I HN 0.658 nan 8.210 nan 0.000 0.453 59 T N -1.033 113.534 114.554 0.023 0.000 2.849 59 T HA 0.303 4.652 4.350 -0.001 0.000 0.276 59 T C 0.794 175.509 174.700 0.026 0.000 0.971 59 T CA -0.325 61.788 62.100 0.021 0.000 0.949 59 T CB 1.653 70.530 68.868 0.015 0.000 1.093 59 T HN 0.918 nan 8.240 nan 0.000 0.545 60 K N 0.205 120.618 120.400 0.022 0.000 2.057 60 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 60 K C 1.711 178.330 176.600 0.033 0.000 1.050 60 K CA 1.841 58.143 56.287 0.025 0.000 0.935 60 K CB -0.519 31.990 32.500 0.016 0.000 0.715 60 K HN 0.705 nan 8.250 nan 0.000 0.439 61 D N 0.315 120.730 120.400 0.026 0.000 2.104 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 61 D C 1.673 177.994 176.300 0.035 0.000 0.994 61 D CA 1.561 55.577 54.000 0.027 0.000 0.830 61 D CB 0.159 40.968 40.800 0.016 0.000 0.959 61 D HN 0.324 nan 8.370 nan 0.000 0.452 62 E N -0.097 120.120 120.200 0.029 0.000 2.077 62 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 62 E C 2.117 178.741 176.600 0.040 0.000 0.989 62 E CA 0.889 57.304 56.400 0.025 0.000 0.800 62 E CB -0.095 29.615 29.700 0.017 0.000 0.746 62 E HN 0.264 nan 8.360 nan 0.000 0.452 63 A N 1.292 124.144 122.820 0.054 0.000 1.883 63 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 63 A C 1.944 179.610 177.584 0.138 0.000 1.186 63 A CA 1.741 53.826 52.037 0.080 0.000 0.624 63 A CB -0.514 18.526 19.000 0.067 0.000 0.822 63 A HN 0.187 nan 8.150 nan 0.000 0.444 64 E N -0.771 119.510 120.200 0.135 0.000 2.110 64 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 64 E C 2.097 178.822 176.600 0.208 0.000 0.988 64 E CA 1.402 57.928 56.400 0.210 0.000 0.804 64 E CB -0.084 29.697 29.700 0.134 0.000 0.745 64 E HN 0.674 nan 8.360 nan 0.000 0.458 65 K N 0.783 121.256 120.400 0.121 0.000 2.057 65 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 65 K C 2.069 178.734 176.600 0.107 0.000 1.050 65 K CA 0.762 57.102 56.287 0.089 0.000 0.935 65 K CB 0.015 32.541 32.500 0.043 0.000 0.715 65 K HN 0.073 nan 8.250 nan 0.000 0.439 66 L N 0.274 121.550 121.223 0.088 0.000 2.079 66 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 66 L C 2.397 179.423 176.870 0.261 0.000 1.081 66 L CA 1.452 56.321 54.840 0.048 0.000 0.752 66 L CB -0.489 41.503 42.059 -0.110 0.000 0.896 66 L HN 0.278 nan 8.230 nan 0.000 0.433 67 F N 0.734 120.779 119.950 0.157 0.000 2.146 67 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 67 F C 2.535 178.519 175.800 0.307 0.000 1.096 67 F CA 1.100 59.265 58.000 0.275 0.000 1.275 67 F CB -0.049 39.106 39.000 0.258 0.000 1.008 67 F HN 0.138 nan 8.300 nan 0.000 0.480 68 N N 0.696 119.555 118.700 0.264 0.000 2.104 68 N HA -0.228 4.511 4.740 -0.001 0.000 0.190 68 N C 1.727 177.313 175.510 0.128 0.000 1.024 68 N CA 1.722 54.869 53.050 0.161 0.000 0.853 68 N CB -0.427 38.125 38.487 0.109 0.000 1.008 68 N HN 0.547 nan 8.380 nan 0.000 0.424 69 Q N 0.317 120.195 119.800 0.131 0.000 2.084 69 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 69 Q C 1.169 177.238 176.000 0.116 0.000 0.978 69 Q CA 1.084 56.947 55.803 0.099 0.000 0.844 69 Q CB 0.004 28.790 28.738 0.079 0.000 0.898 69 Q HN 0.307 nan 8.270 nan 0.000 0.426 70 D N -0.153 120.364 120.400 0.195 0.000 2.178 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 70 D C 1.900 178.322 176.300 0.203 0.000 0.980 70 D CA 0.774 54.900 54.000 0.210 0.000 0.842 70 D CB -0.029 40.971 40.800 0.333 0.000 0.948 70 D HN 0.048 nan 8.370 nan 0.000 0.472 71 V N 1.051 121.042 119.914 0.127 0.000 2.358 71 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 71 V C 2.186 178.256 176.094 -0.040 0.000 1.047 71 V CA 1.501 63.766 62.300 -0.058 0.000 1.035 71 V CB -0.290 31.193 31.823 -0.567 0.000 0.658 71 V HN 0.140 nan 8.190 nan 0.000 0.452 72 D N 0.263 120.663 120.400 -0.001 0.000 2.123 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 72 D C 2.198 178.499 176.300 0.002 0.000 0.992 72 D CA 1.665 55.669 54.000 0.007 0.000 0.833 72 D CB 0.103 40.924 40.800 0.034 0.000 0.954 72 D HN 0.396 nan 8.370 nan 0.000 0.455 73 A N 0.892 123.723 122.820 0.019 0.000 1.933 73 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 73 A C 2.370 179.947 177.584 -0.010 0.000 1.175 73 A CA 2.226 54.266 52.037 0.005 0.000 0.628 73 A CB -0.658 18.350 19.000 0.012 0.000 0.814 73 A HN 0.300 nan 8.150 nan 0.000 0.444 74 A N -0.252 122.574 122.820 0.010 0.000 1.877 74 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 74 A C 2.227 179.779 177.584 -0.054 0.000 1.186 74 A CA 1.931 53.971 52.037 0.005 0.000 0.620 74 A CB -1.067 17.984 19.000 0.084 0.000 0.822 74 A HN 0.553 nan 8.150 nan 0.000 0.443 75 V N -0.276 119.595 119.914 -0.072 0.000 2.287 75 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 75 V C 2.543 178.541 176.094 -0.160 0.000 1.053 75 V CA 2.345 64.557 62.300 -0.147 0.000 1.027 75 V CB -0.995 30.762 31.823 -0.110 0.000 0.646 75 V HN 0.481 nan 8.190 nan 0.000 0.447 76 R N 0.786 121.231 120.500 -0.093 0.000 2.120 76 R HA -0.029 4.310 4.340 -0.001 0.000 0.234 76 R C 2.469 178.721 176.300 -0.081 0.000 1.123 76 R CA 1.344 57.396 56.100 -0.080 0.000 0.975 76 R CB -0.954 29.320 30.300 -0.045 0.000 0.866 76 R HN 0.605 nan 8.270 nan 0.000 0.446 77 G N 0.528 109.285 108.800 -0.072 0.000 2.422 77 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 77 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 77 G C 1.405 176.255 174.900 -0.085 0.000 1.146 77 G CA 0.616 45.678 45.100 -0.064 0.000 0.769 77 G HN 0.197 nan 8.290 nan 0.000 0.547 78 I N 0.401 120.892 120.570 -0.131 0.000 2.179 78 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 78 I C 2.605 178.619 176.117 -0.172 0.000 1.088 78 I CA 0.901 62.096 61.300 -0.175 0.000 1.357 78 I CB -0.155 37.639 38.000 -0.344 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.078 121.019 121.223 -0.209 0.000 2.275 79 L HA -0.123 4.216 4.340 -0.001 0.000 0.215 79 L C 2.325 179.151 176.870 -0.074 0.000 1.119 79 L CA 1.042 55.794 54.840 -0.147 0.000 0.790 79 L CB -0.513 41.462 42.059 -0.140 0.000 0.919 79 L HN 0.165 nan 8.230 nan 0.000 0.443 80 R N -0.537 119.925 120.500 -0.064 0.000 2.300 80 R HA 0.071 4.411 4.340 -0.001 0.000 0.199 80 R C 0.599 176.882 176.300 -0.028 0.000 0.920 80 R CA -0.105 55.973 56.100 -0.037 0.000 1.046 80 R CB -0.104 30.177 30.300 -0.033 0.000 0.984 80 R HN 0.226 nan 8.270 nan 0.000 0.493 81 N N 0.936 119.617 118.700 -0.033 0.000 2.419 81 N HA 0.102 4.842 4.740 -0.001 0.000 0.264 81 N C 0.472 175.978 175.510 -0.007 0.000 1.031 81 N CA 0.073 53.111 53.050 -0.018 0.000 0.951 81 N CB 1.735 40.210 38.487 -0.020 0.000 1.101 81 N HN 0.016 nan 8.380 nan 0.000 0.488 82 A N 4.385 127.204 122.820 -0.001 0.000 2.019 82 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 82 A C 1.646 179.238 177.584 0.013 0.000 1.164 82 A CA 1.440 53.481 52.037 0.006 0.000 0.644 82 A CB -0.036 18.966 19.000 0.005 0.000 0.805 82 A HN 0.736 nan 8.150 nan 0.000 0.449 83 K N -0.238 120.170 120.400 0.013 0.000 2.314 83 K HA 0.268 4.587 4.320 -0.001 0.000 0.198 83 K C 1.463 178.080 176.600 0.029 0.000 1.045 83 K CA 0.579 56.878 56.287 0.020 0.000 0.988 83 K CB -0.237 32.276 32.500 0.021 0.000 0.783 83 K HN 0.461 nan 8.250 nan 0.000 0.484 84 L N 0.566 121.804 121.223 0.025 0.000 2.168 84 L HA 0.091 4.430 4.340 -0.001 0.000 0.203 84 L C 2.414 179.327 176.870 0.072 0.000 1.078 84 L CA 0.668 55.532 54.840 0.041 0.000 0.780 84 L CB -0.321 41.747 42.059 0.016 0.000 0.939 84 L HN 0.078 nan 8.230 nan 0.000 0.451 85 K N 0.720 121.146 120.400 0.042 0.000 2.059 85 K HA -0.199 4.121 4.320 -0.001 0.000 0.212 85 K C -0.626 176.050 176.600 0.126 0.000 1.050 85 K CA 1.944 58.271 56.287 0.067 0.000 0.927 85 K CB -0.791 31.726 32.500 0.028 0.000 0.714 85 K HN 0.184 nan 8.250 nan 0.000 0.447 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.355 178.709 177.300 0.090 0.000 1.149 86 P CA 0.906 64.053 63.100 0.077 0.000 0.817 86 P CB 0.037 31.764 31.700 0.046 0.000 0.785 87 V N -0.976 119.000 119.914 0.104 0.000 2.270 87 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 87 V C 2.463 178.639 176.094 0.136 0.000 1.043 87 V CA 1.673 64.036 62.300 0.104 0.000 1.014 87 V CB -1.564 30.315 31.823 0.093 0.000 0.645 87 V HN -0.010 nan 8.190 nan 0.000 0.447 88 Y N 1.498 121.828 120.300 0.049 0.000 2.114 88 Y HA -0.302 4.247 4.550 -0.003 0.000 0.282 88 Y C 2.386 178.314 175.900 0.048 0.000 1.165 88 Y CA 2.235 60.367 58.100 0.052 0.000 1.148 88 Y CB -0.291 38.190 38.460 0.035 0.000 0.972 88 Y HN 0.299 nan 8.280 nan 0.000 0.504 89 D N -0.784 119.723 120.400 0.179 0.000 2.178 89 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 89 D C 2.399 178.705 176.300 0.010 0.000 0.980 89 D CA 1.617 55.670 54.000 0.089 0.000 0.842 89 D CB -0.419 40.450 40.800 0.115 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.660 115.057 115.700 0.028 0.000 2.489 90 S HA 0.010 4.480 4.470 -0.001 0.000 0.228 90 S C 1.062 175.684 174.600 0.037 0.000 0.995 90 S CA -0.043 58.176 58.200 0.031 0.000 0.934 90 S CB -0.151 63.075 63.200 0.044 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.715 123.935 121.223 -0.005 0.000 2.439 91 L HA 0.367 4.706 4.340 -0.001 0.000 0.259 91 L C 0.651 177.479 176.870 -0.071 0.000 1.129 91 L CA -0.886 53.961 54.840 0.010 0.000 0.803 91 L CB 0.436 42.478 42.059 -0.030 0.000 1.161 91 L HN 0.386 nan 8.230 nan 0.000 0.462 92 D N 0.607 120.968 120.400 -0.064 0.000 2.411 92 D HA 0.134 4.773 4.640 -0.001 0.000 0.251 92 D C 0.688 176.891 176.300 -0.161 0.000 1.201 92 D CA -0.183 53.755 54.000 -0.102 0.000 0.996 92 D CB 1.411 42.148 40.800 -0.105 0.000 1.101 92 D HN 0.552 nan 8.370 nan 0.000 0.504 93 A N 0.483 123.223 122.820 -0.133 0.000 1.902 93 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 93 A C 2.365 179.845 177.584 -0.172 0.000 1.181 93 A CA 1.496 53.462 52.037 -0.118 0.000 0.623 93 A CB -0.921 18.059 19.000 -0.033 0.000 0.818 93 A HN 0.426 nan 8.150 nan 0.000 0.443 94 V N -0.103 119.636 119.914 -0.293 0.000 2.358 94 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 94 V C 2.603 178.369 176.094 -0.547 0.000 1.047 94 V CA 2.151 64.095 62.300 -0.594 0.000 1.035 94 V CB -0.801 30.558 31.823 -0.774 0.000 0.658 94 V HN 0.518 nan 8.190 nan 0.000 0.452 95 R N -0.272 119.985 120.500 -0.404 0.000 2.115 95 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 95 R C 2.520 178.693 176.300 -0.211 0.000 1.111 95 R CA 1.054 56.960 56.100 -0.323 0.000 0.976 95 R CB -0.306 29.881 30.300 -0.188 0.000 0.870 95 R HN 0.478 nan 8.270 nan 0.000 0.445 96 R N 0.409 120.791 120.500 -0.197 0.000 2.105 96 R HA -0.114 4.226 4.340 -0.001 0.000 0.239 96 R C 2.300 178.576 176.300 -0.040 0.000 1.135 96 R CA 1.449 57.457 56.100 -0.155 0.000 0.967 96 R CB -0.372 29.723 30.300 -0.343 0.000 0.861 96 R HN 0.201 nan 8.270 nan 0.000 0.442 97 A N 1.155 123.908 122.820 -0.112 0.000 1.933 97 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 97 A C 2.344 179.833 177.584 -0.158 0.000 1.175 97 A CA 1.653 53.650 52.037 -0.066 0.000 0.628 97 A CB -0.536 18.490 19.000 0.042 0.000 0.814 97 A HN 0.403 nan 8.150 nan 0.000 0.444 98 A N -0.778 121.824 122.820 -0.365 0.000 1.969 98 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 98 A C 2.082 179.472 177.584 -0.323 0.000 1.169 98 A CA 1.579 53.274 52.037 -0.569 0.000 0.635 98 A CB -0.464 17.684 19.000 -1.419 0.000 0.810 98 A HN 0.614 nan 8.150 nan 0.000 0.445 99 L N -0.620 120.570 121.223 -0.055 0.000 2.109 99 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 99 L C 2.418 179.348 176.870 0.101 0.000 1.086 99 L CA 1.733 56.697 54.840 0.206 0.000 0.760 99 L CB -0.442 41.801 42.059 0.306 0.000 0.910 99 L HN 0.416 nan 8.230 nan 0.000 0.437 100 M N -0.899 118.749 119.600 0.080 0.000 2.117 100 M HA -0.197 4.282 4.480 -0.001 0.000 0.262 100 M C 2.062 178.396 176.300 0.056 0.000 1.065 100 M CA 1.602 56.939 55.300 0.062 0.000 1.114 100 M CB -0.801 31.818 32.600 0.031 0.000 1.361 100 M HN 0.374 nan 8.290 nan 0.000 0.408 101 N N 1.077 119.784 118.700 0.012 0.000 2.069 101 N HA -0.148 4.591 4.740 -0.001 0.000 0.191 101 N C 1.594 177.171 175.510 0.110 0.000 1.031 101 N CA 1.649 54.724 53.050 0.042 0.000 0.852 101 N CB -0.106 38.400 38.487 0.032 0.000 1.018 101 N HN 0.371 nan 8.380 nan 0.000 0.423 102 M N -0.061 119.560 119.600 0.034 0.000 2.117 102 M HA -0.113 4.366 4.480 -0.001 0.000 0.262 102 M C 2.187 178.458 176.300 -0.048 0.000 1.065 102 M CA 0.970 56.216 55.300 -0.090 0.000 1.114 102 M CB -0.100 32.314 32.600 -0.310 0.000 1.361 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 V N -0.286 119.634 119.914 0.010 0.000 2.515 103 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 103 V C 2.046 178.196 176.094 0.093 0.000 1.058 103 V CA 1.595 63.906 62.300 0.019 0.000 1.064 103 V CB -0.736 31.098 31.823 0.018 0.000 0.675 103 V HN 0.386 nan 8.190 nan 0.000 0.461 104 F N 0.592 120.537 119.950 -0.008 0.000 2.259 104 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 104 F C 2.475 178.302 175.800 0.045 0.000 1.088 104 F CA 2.086 60.101 58.000 0.026 0.000 1.358 104 F CB -0.052 38.981 39.000 0.055 0.000 1.040 104 F HN 0.132 nan 8.300 nan 0.000 0.505 105 Q N 0.193 120.182 119.800 0.316 0.000 2.096 105 Q HA -0.146 4.193 4.340 -0.001 0.000 0.197 105 Q C 1.944 178.007 176.000 0.103 0.000 0.964 105 Q CA 1.792 57.740 55.803 0.242 0.000 0.838 105 Q CB -0.057 28.857 28.738 0.293 0.000 0.906 105 Q HN 0.610 nan 8.270 nan 0.000 0.444 106 M N -2.217 117.406 119.600 0.040 0.000 2.306 106 M HA 0.383 4.862 4.480 -0.001 0.000 0.292 106 M C 0.309 176.606 176.300 -0.005 0.000 1.018 106 M CA 0.567 55.879 55.300 0.020 0.000 1.007 106 M CB 1.409 34.004 32.600 -0.008 0.000 1.510 106 M HN 0.112 nan 8.290 nan 0.000 0.537 107 G N 2.132 110.917 108.800 -0.026 0.000 2.755 107 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.686 107 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.686 107 G C -0.054 174.832 174.900 -0.024 0.000 1.427 107 G CA 0.122 45.201 45.100 -0.035 0.000 0.873 107 G HN 0.605 nan 8.290 nan 0.000 0.580 108 E N -0.364 119.821 120.200 -0.025 0.000 2.110 108 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 108 E C 2.480 179.079 176.600 -0.003 0.000 0.988 108 E CA 2.014 58.403 56.400 -0.019 0.000 0.804 108 E CB -0.162 29.523 29.700 -0.025 0.000 0.745 108 E HN 0.629 nan 8.360 nan 0.000 0.458 109 T N -0.293 114.261 114.554 0.000 0.000 2.777 109 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 109 T C 1.710 176.436 174.700 0.043 0.000 1.040 109 T CA 1.116 63.225 62.100 0.015 0.000 1.141 109 T CB -0.517 68.355 68.868 0.006 0.000 0.868 109 T HN 0.385 nan 8.240 nan 0.000 0.444 110 G N 1.059 109.888 108.800 0.048 0.000 2.418 110 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 110 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 110 G C 1.667 176.675 174.900 0.179 0.000 1.158 110 G CA 0.874 46.037 45.100 0.106 0.000 0.771 110 G HN 0.444 nan 8.290 nan 0.000 0.545 111 V N 1.409 121.358 119.914 0.058 0.000 2.548 111 V HA -0.019 4.100 4.120 -0.001 0.000 0.249 111 V C 3.240 179.404 176.094 0.117 0.000 1.055 111 V CA 1.613 63.908 62.300 -0.009 0.000 1.065 111 V CB -0.602 31.136 31.823 -0.143 0.000 0.681 111 V HN 0.453 nan 8.190 nan 0.000 0.462 112 A N 0.738 123.607 122.820 0.082 0.000 2.070 112 A HA -0.057 4.262 4.320 -0.001 0.000 0.220 112 A C 2.220 179.866 177.584 0.103 0.000 1.159 112 A CA 1.560 53.641 52.037 0.073 0.000 0.656 112 A CB -0.818 18.205 19.000 0.038 0.000 0.800 112 A HN 0.554 nan 8.150 nan 0.000 0.453 113 G N -2.148 106.738 108.800 0.143 0.000 2.848 113 G HA2 0.137 4.096 3.960 -0.001 0.000 0.208 113 G HA3 0.137 4.096 3.960 -0.001 0.000 0.208 113 G C 0.372 175.308 174.900 0.061 0.000 1.152 113 G CA -0.090 45.059 45.100 0.082 0.000 0.789 113 G HN 0.426 nan 8.290 nan 0.000 0.531 114 F N 1.844 121.775 119.950 -0.032 0.000 2.752 114 F HA 0.200 4.725 4.527 -0.003 0.000 0.332 114 F C 1.951 177.731 175.800 -0.035 0.000 1.188 114 F CA -0.418 57.562 58.000 -0.034 0.000 1.296 114 F CB 0.162 39.126 39.000 -0.060 0.000 1.526 114 F HN -0.045 nan 8.300 nan 0.000 0.576 115 T N -0.618 113.986 114.554 0.085 0.000 2.635 115 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 115 T C 2.013 176.734 174.700 0.035 0.000 1.040 115 T CA 1.678 63.807 62.100 0.047 0.000 1.156 115 T CB -0.094 68.782 68.868 0.013 0.000 0.863 115 T HN 0.373 nan 8.240 nan 0.000 0.430 116 N N 1.014 119.728 118.700 0.023 0.000 2.166 116 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 116 N C 2.203 177.725 175.510 0.019 0.000 1.019 116 N CA 1.058 54.114 53.050 0.010 0.000 0.856 116 N CB -0.473 38.013 38.487 -0.002 0.000 0.993 116 N HN 0.298 nan 8.380 nan 0.000 0.426 117 S N 1.458 117.195 115.700 0.061 0.000 2.383 117 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 117 S C 2.182 176.767 174.600 -0.026 0.000 1.026 117 S CA 0.504 58.727 58.200 0.039 0.000 0.981 117 S CB -0.239 63.030 63.200 0.115 0.000 0.818 117 S HN 0.239 nan 8.310 nan 0.000 0.472 118 L N 1.265 122.488 121.223 0.000 0.000 2.012 118 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 118 L C 2.783 179.636 176.870 -0.029 0.000 1.073 118 L CA 1.568 56.394 54.840 -0.023 0.000 0.748 118 L CB -0.520 41.548 42.059 0.015 0.000 0.891 118 L HN 0.299 nan 8.230 nan 0.000 0.431 119 R N 0.300 120.788 120.500 -0.021 0.000 2.096 119 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 119 R C 2.266 178.528 176.300 -0.063 0.000 1.127 119 R CA 1.567 57.647 56.100 -0.033 0.000 0.968 119 R CB -0.165 30.120 30.300 -0.025 0.000 0.861 119 R HN 0.296 nan 8.270 nan 0.000 0.440 120 M N 0.372 119.932 119.600 -0.067 0.000 2.175 120 M HA -0.119 4.360 4.480 -0.001 0.000 0.264 120 M C 2.166 178.380 176.300 -0.143 0.000 1.063 120 M CA 1.401 56.641 55.300 -0.101 0.000 1.119 120 M CB -0.038 32.517 32.600 -0.074 0.000 1.377 120 M HN 0.185 nan 8.290 nan 0.000 0.415 121 L N -0.571 120.594 121.223 -0.097 0.000 2.056 121 L HA -0.211 4.128 4.340 -0.001 0.000 0.207 121 L C 2.578 179.404 176.870 -0.073 0.000 1.078 121 L CA 1.267 56.083 54.840 -0.040 0.000 0.749 121 L CB -0.606 41.427 42.059 -0.043 0.000 0.901 121 L HN 0.379 nan 8.230 nan 0.000 0.433 122 Q N -0.052 119.711 119.800 -0.061 0.000 2.181 122 Q HA -0.256 4.084 4.340 -0.001 0.000 0.205 122 Q C 2.048 177.973 176.000 -0.125 0.000 0.980 122 Q CA 1.505 57.276 55.803 -0.053 0.000 0.862 122 Q CB 0.100 28.820 28.738 -0.030 0.000 0.905 122 Q HN 0.540 nan 8.270 nan 0.000 0.429 123 Q N -0.296 119.396 119.800 -0.181 0.000 2.451 123 Q HA -0.010 4.329 4.340 -0.001 0.000 0.206 123 Q C -0.337 175.430 176.000 -0.388 0.000 0.947 123 Q CA 0.377 56.047 55.803 -0.221 0.000 0.937 123 Q CB 0.440 29.067 28.738 -0.185 0.000 1.025 123 Q HN 0.192 nan 8.270 nan 0.000 0.511 124 K N -0.025 119.969 120.400 -0.676 0.000 3.251 124 K HA -0.180 4.140 4.320 -0.001 0.000 0.282 124 K C -0.641 175.140 176.600 -1.365 0.000 1.201 124 K CA 0.392 55.783 56.287 -1.492 0.000 0.827 124 K CB -1.366 30.579 32.500 -0.926 0.000 1.286 124 K HN 0.209 nan 8.250 nan 0.000 0.503 125 R N 0.568 120.598 120.500 -0.783 0.000 3.235 125 R HA 0.096 4.435 4.340 -0.001 0.000 0.232 125 R C 0.791 176.944 176.300 -0.244 0.000 1.475 125 R CA -0.275 55.567 56.100 -0.430 0.000 1.405 125 R CB -0.208 29.947 30.300 -0.242 0.000 1.266 125 R HN 0.274 nan 8.270 nan 0.000 0.650 126 W N 0.781 122.078 121.300 -0.005 0.000 2.317 126 W HA -0.219 4.441 4.660 -0.000 0.000 0.318 126 W C 1.295 177.822 176.519 0.014 0.000 1.227 126 W CA 0.431 57.781 57.345 0.008 0.000 1.269 126 W CB -0.104 29.372 29.460 0.027 0.000 1.155 126 W HN 0.363 nan 8.180 nan 0.000 0.484 127 D N 0.229 120.754 120.400 0.207 0.000 2.144 127 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 127 D C 1.770 178.117 176.300 0.078 0.000 0.978 127 D CA 1.562 55.638 54.000 0.127 0.000 0.833 127 D CB -0.590 40.265 40.800 0.092 0.000 0.961 127 D HN 0.299 nan 8.370 nan 0.000 0.470 128 E N 0.590 120.815 120.200 0.042 0.000 2.077 128 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 128 E C 2.089 178.705 176.600 0.026 0.000 0.989 128 E CA 1.085 57.494 56.400 0.016 0.000 0.800 128 E CB -0.092 29.597 29.700 -0.018 0.000 0.746 128 E HN 0.223 nan 8.360 nan 0.000 0.452 129 A N 1.407 124.249 122.820 0.037 0.000 1.933 129 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 129 A C 2.388 180.010 177.584 0.064 0.000 1.175 129 A CA 1.616 53.672 52.037 0.030 0.000 0.628 129 A CB -0.672 18.344 19.000 0.027 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.651 122.232 122.820 0.104 0.000 1.902 130 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 130 A C 2.244 179.872 177.584 0.073 0.000 1.181 130 A CA 1.783 53.896 52.037 0.128 0.000 0.623 130 A CB -0.890 18.195 19.000 0.141 0.000 0.818 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 V N 1.001 120.941 119.914 0.042 0.000 2.307 131 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 131 V C 2.513 178.604 176.094 -0.005 0.000 1.045 131 V CA 2.128 64.427 62.300 -0.002 0.000 1.024 131 V CB -0.850 30.972 31.823 -0.001 0.000 0.651 131 V HN 0.740 nan 8.190 nan 0.000 0.449 132 N N 0.167 118.883 118.700 0.027 0.000 2.120 132 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 132 N C 1.885 177.461 175.510 0.110 0.000 1.024 132 N CA 1.439 54.515 53.050 0.043 0.000 0.852 132 N CB -0.099 38.414 38.487 0.043 0.000 1.003 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.761 122.084 121.223 0.167 0.000 2.187 133 L HA -0.119 4.221 4.340 -0.001 0.000 0.213 133 L C 2.427 179.495 176.870 0.330 0.000 1.100 133 L CA 1.084 56.136 54.840 0.353 0.000 0.765 133 L CB -0.315 41.978 42.059 0.390 0.000 0.904 133 L HN 0.184 nan 8.230 nan 0.000 0.437 134 A N -0.443 122.392 122.820 0.025 0.000 2.119 134 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 134 A C 1.266 178.673 177.584 -0.296 0.000 1.152 134 A CA 0.569 52.357 52.037 -0.414 0.000 0.708 134 A CB -0.218 18.286 19.000 -0.827 0.000 0.805 134 A HN 0.261 nan 8.150 nan 0.000 0.460 135 K N 1.848 122.210 120.400 -0.063 0.000 2.502 135 K HA 0.254 4.573 4.320 -0.001 0.000 0.244 135 K C -0.586 176.053 176.600 0.064 0.000 1.249 135 K CA 0.226 56.506 56.287 -0.012 0.000 1.193 135 K CB -0.130 32.359 32.500 -0.019 0.000 1.674 135 K HN 0.485 nan 8.250 nan 0.000 0.302 136 S N -1.131 114.663 115.700 0.156 0.000 2.570 136 S HA 0.289 4.759 4.470 -0.001 0.000 0.270 136 S C 0.472 175.232 174.600 0.267 0.000 1.149 136 S CA -1.201 57.129 58.200 0.216 0.000 0.837 136 S CB 1.907 65.385 63.200 0.464 0.000 1.124 136 S HN 0.477 nan 8.310 nan 0.000 0.465 137 R N -0.181 120.454 120.500 0.225 0.000 2.092 137 R HA -0.090 4.249 4.340 -0.001 0.000 0.231 137 R C 1.843 178.324 176.300 0.303 0.000 1.119 137 R CA 1.821 58.050 56.100 0.215 0.000 0.970 137 R CB -0.444 29.960 30.300 0.173 0.000 0.864 137 R HN 0.798 nan 8.270 nan 0.000 0.440 138 W N 0.649 122.083 121.300 0.223 0.000 2.321 138 W HA -0.310 4.350 4.660 0.000 0.000 0.306 138 W C 1.795 178.451 176.519 0.228 0.000 1.217 138 W CA 1.914 59.407 57.345 0.245 0.000 1.257 138 W CB -0.784 28.896 29.460 0.366 0.000 1.145 138 W HN 0.216 nan 8.180 nan 0.000 0.509 139 Y N 1.402 121.724 120.300 0.036 0.000 2.220 139 Y HA -0.149 4.400 4.550 -0.001 0.000 0.291 139 Y C 2.102 177.912 175.900 -0.149 0.000 1.129 139 Y CA 2.603 60.538 58.100 -0.275 0.000 1.161 139 Y CB -0.906 37.502 38.460 -0.087 0.000 0.997 139 Y HN -0.020 nan 8.280 nan 0.000 0.522 140 N N -0.554 118.212 118.700 0.110 0.000 2.331 140 N HA -0.154 4.585 4.740 -0.001 0.000 0.180 140 N C 1.621 177.089 175.510 -0.069 0.000 1.019 140 N CA 1.141 54.199 53.050 0.013 0.000 0.881 140 N CB -0.006 38.549 38.487 0.113 0.000 0.972 140 N HN 0.362 nan 8.380 nan 0.000 0.435 141 Q N -0.541 119.239 119.800 -0.034 0.000 2.123 141 Q HA 0.065 4.404 4.340 -0.001 0.000 0.196 141 Q C 0.482 176.426 176.000 -0.095 0.000 0.958 141 Q CA 1.075 56.858 55.803 -0.033 0.000 0.841 141 Q CB 0.041 28.804 28.738 0.042 0.000 0.915 141 Q HN 0.405 nan 8.270 nan 0.000 0.455 142 T N -1.628 112.823 114.554 -0.171 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 142 T C -2.323 172.147 174.700 -0.383 0.000 1.640 142 T CA -1.598 60.382 62.100 -0.201 0.000 1.631 142 T CB 1.238 70.044 68.868 -0.102 0.000 0.928 142 T HN -0.108 nan 8.240 nan 0.000 0.688 143 P HA -0.117 nan 4.420 nan 0.000 0.215 143 P C 1.290 178.316 177.300 -0.456 0.000 1.153 143 P CA 1.168 63.873 63.100 -0.659 0.000 0.853 143 P CB 0.189 31.542 31.700 -0.579 0.000 0.788 144 N N -0.470 118.059 118.700 -0.285 0.000 2.142 144 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 144 N C 1.987 177.385 175.510 -0.186 0.000 1.023 144 N CA 0.865 53.792 53.050 -0.206 0.000 0.852 144 N CB -0.668 37.732 38.487 -0.146 0.000 0.998 144 N HN 0.189 nan 8.380 nan 0.000 0.424 145 R N 0.915 121.315 120.500 -0.166 0.000 2.066 145 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 145 R C 2.031 178.262 176.300 -0.114 0.000 1.131 145 R CA 1.311 57.362 56.100 -0.081 0.000 0.955 145 R CB -0.231 30.073 30.300 0.006 0.000 0.851 145 R HN 0.138 nan 8.270 nan 0.000 0.432 146 A N 1.513 124.107 122.820 -0.377 0.000 1.908 146 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 146 A C 1.990 179.441 177.584 -0.221 0.000 1.181 146 A CA 1.773 53.404 52.037 -0.678 0.000 0.627 146 A CB -0.398 17.716 19.000 -1.477 0.000 0.818 146 A HN 0.386 nan 8.150 nan 0.000 0.445 147 K N -0.692 119.612 120.400 -0.160 0.000 2.063 147 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 147 K C 2.301 178.901 176.600 -0.001 0.000 1.048 147 K CA 1.511 57.790 56.287 -0.013 0.000 0.928 147 K CB -0.213 32.261 32.500 -0.043 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.469 120.930 120.500 -0.065 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.338 178.693 176.300 0.093 0.000 1.131 148 R CA 1.219 57.255 56.100 -0.108 0.000 0.960 148 R CB -0.388 29.682 30.300 -0.383 0.000 0.856 148 R HN 0.022 nan 8.270 nan 0.000 0.436 149 V N 1.271 121.298 119.914 0.189 0.000 2.358 149 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 149 V C 2.246 178.456 176.094 0.194 0.000 1.047 149 V CA 1.539 63.972 62.300 0.223 0.000 1.035 149 V CB -0.320 31.752 31.823 0.415 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N -0.033 120.734 120.570 0.329 0.000 2.179 150 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 150 I C 2.540 178.802 176.117 0.242 0.000 1.088 150 I CA 1.910 63.443 61.300 0.387 0.000 1.357 150 I CB -0.579 37.610 38.000 0.315 0.000 1.051 150 I HN 0.292 nan 8.210 nan 0.000 0.409 151 T N -0.064 114.571 114.554 0.135 0.000 2.833 151 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 151 T C 1.851 176.568 174.700 0.029 0.000 1.054 151 T CA 1.930 64.074 62.100 0.074 0.000 1.135 151 T CB -0.316 68.574 68.868 0.037 0.000 0.869 151 T HN 0.396 nan 8.240 nan 0.000 0.466 152 T N 1.330 115.886 114.554 0.004 0.000 2.746 152 T HA 0.013 4.362 4.350 -0.001 0.000 0.267 152 T C 1.578 176.150 174.700 -0.213 0.000 1.039 152 T CA 1.017 63.028 62.100 -0.149 0.000 1.142 152 T CB -0.479 68.272 68.868 -0.194 0.000 0.866 152 T HN 0.417 nan 8.240 nan 0.000 0.444 153 F N 0.806 120.697 119.950 -0.099 0.000 2.206 153 F HA 0.070 4.597 4.527 -0.001 0.000 0.298 153 F C 2.784 178.446 175.800 -0.230 0.000 1.090 153 F CA 0.548 58.450 58.000 -0.164 0.000 1.323 153 F CB -0.058 38.952 39.000 0.018 0.000 1.028 153 F HN -0.056 nan 8.300 nan 0.000 0.492 154 R N 0.212 120.788 120.500 0.127 0.000 2.075 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 154 R C 2.103 178.341 176.300 -0.103 0.000 1.126 154 R CA 1.979 58.125 56.100 0.076 0.000 0.963 154 R CB -0.342 30.021 30.300 0.106 0.000 0.858 154 R HN 0.325 nan 8.270 nan 0.000 0.435 155 T N -4.516 109.951 114.554 -0.146 0.000 3.014 155 T HA 0.191 4.540 4.350 -0.001 0.000 0.250 155 T C 1.283 175.810 174.700 -0.288 0.000 1.060 155 T CA 0.444 62.439 62.100 -0.174 0.000 1.040 155 T CB 0.732 69.541 68.868 -0.098 0.000 0.971 155 T HN 0.364 nan 8.240 nan 0.000 0.497 156 G N 1.898 110.458 108.800 -0.399 0.000 2.187 156 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.261 156 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.261 156 G C 0.281 174.953 174.900 -0.379 0.000 1.000 156 G CA 0.975 45.812 45.100 -0.438 0.000 0.718 156 G HN 1.225 nan 8.290 nan 0.000 0.519 157 T N -4.962 109.401 114.554 -0.318 0.000 2.858 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.285 157 T C 0.390 174.919 174.700 -0.284 0.000 1.052 157 T CA -0.466 61.471 62.100 -0.273 0.000 1.009 157 T CB 1.254 70.070 68.868 -0.086 0.000 1.241 157 T HN 0.263 nan 8.240 nan 0.000 0.542 158 W N 0.288 121.587 121.300 -0.003 0.000 3.325 158 W HA 0.254 4.914 4.660 -0.001 0.000 0.370 158 W C 0.843 177.419 176.519 0.095 0.000 1.169 158 W CA -0.587 56.789 57.345 0.051 0.000 1.874 158 W CB 0.109 29.579 29.460 0.017 0.000 1.076 158 W HN 0.713 nan 8.180 nan 0.000 0.684 159 D N 0.807 121.329 120.400 0.202 0.000 2.190 159 D HA -0.220 4.419 4.640 -0.001 0.000 0.200 159 D C 2.211 178.582 176.300 0.120 0.000 0.992 159 D CA 1.668 55.752 54.000 0.140 0.000 0.854 159 D CB -0.531 40.310 40.800 0.069 0.000 0.936 159 D HN 0.209 nan 8.370 nan 0.000 0.462 160 A N -0.486 122.403 122.820 0.115 0.000 2.067 160 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 160 A C 1.417 178.920 177.584 -0.135 0.000 1.158 160 A CA 0.893 52.906 52.037 -0.041 0.000 0.661 160 A CB -0.574 18.352 19.000 -0.124 0.000 0.801 160 A HN 0.303 nan 8.150 nan 0.000 0.452 161 Y N -0.098 120.265 120.300 0.106 0.000 2.467 161 Y HA 0.182 4.731 4.550 -0.001 0.000 0.250 161 Y C 0.944 176.870 175.900 0.043 0.000 1.155 161 Y CA -0.181 57.967 58.100 0.080 0.000 1.249 161 Y CB 0.436 38.966 38.460 0.117 0.000 1.146 161 Y HN 0.113 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.553 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543