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 3c81_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLAPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.829 176.300 -0.785 0.000 1.140 1 M CA 0.000 54.784 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.624 32.600 -1.627 0.000 1.302 2 N N 2.410 120.741 118.700 -0.615 0.000 2.853 2 N HA 0.506 5.245 4.740 -0.001 0.000 0.258 2 N C -0.081 175.285 175.510 -0.240 0.000 1.444 2 N CA -0.848 52.038 53.050 -0.273 0.000 0.837 2 N CB 0.452 38.908 38.487 -0.052 0.000 1.489 2 N HN 0.596 nan 8.380 nan 0.000 0.529 3 I N -0.344 120.165 120.570 -0.102 0.000 2.264 3 I HA -0.034 4.135 4.170 -0.001 0.000 0.248 3 I C 1.050 176.992 176.117 -0.291 0.000 1.111 3 I CA 1.431 62.610 61.300 -0.201 0.000 1.382 3 I CB -0.502 37.328 38.000 -0.284 0.000 1.060 3 I HN 0.624 nan 8.210 nan 0.000 0.418 4 F N 0.756 120.630 119.950 -0.126 0.000 2.146 4 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 4 F C 2.506 178.347 175.800 0.069 0.000 1.096 4 F CA 1.665 59.637 58.000 -0.046 0.000 1.275 4 F CB -0.568 38.378 39.000 -0.089 0.000 1.008 4 F HN 0.088 nan 8.300 nan 0.000 0.480 5 E N -0.115 120.147 120.200 0.104 0.000 2.072 5 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 5 E C 2.208 178.756 176.600 -0.087 0.000 0.985 5 E CA 1.190 57.582 56.400 -0.015 0.000 0.801 5 E CB -0.220 29.392 29.700 -0.147 0.000 0.750 5 E HN 0.398 nan 8.360 nan 0.000 0.452 6 M N 0.623 120.094 119.600 -0.215 0.000 2.067 6 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 6 M C 2.075 178.316 176.300 -0.100 0.000 1.069 6 M CA 1.569 56.686 55.300 -0.305 0.000 1.117 6 M CB -0.013 32.365 32.600 -0.370 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.276 120.905 121.223 -0.070 0.000 2.201 7 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 7 L C 2.563 179.416 176.870 -0.028 0.000 1.105 7 L CA 0.786 55.587 54.840 -0.065 0.000 0.775 7 L CB -0.554 41.398 42.059 -0.180 0.000 0.913 7 L HN 0.339 nan 8.230 nan 0.000 0.440 8 R N 0.800 121.322 120.500 0.038 0.000 2.115 8 R HA -0.113 4.227 4.340 -0.001 0.000 0.230 8 R C 1.943 178.231 176.300 -0.019 0.000 1.111 8 R CA 1.501 57.574 56.100 -0.046 0.000 0.976 8 R CB -0.384 29.934 30.300 0.030 0.000 0.870 8 R HN 0.277 nan 8.270 nan 0.000 0.445 9 I N 0.236 120.828 120.570 0.037 0.000 2.333 9 I HA -0.181 3.989 4.170 -0.001 0.000 0.246 9 I C 1.325 177.494 176.117 0.087 0.000 1.106 9 I CA 1.287 62.634 61.300 0.078 0.000 1.411 9 I CB -0.183 37.918 38.000 0.168 0.000 1.082 9 I HN 0.145 nan 8.210 nan 0.000 0.420 10 D N 0.489 120.961 120.400 0.121 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 10 D C 1.994 178.340 176.300 0.077 0.000 0.969 10 D CA 1.048 55.120 54.000 0.119 0.000 0.842 10 D CB -0.045 40.858 40.800 0.171 0.000 0.957 10 D HN 0.337 nan 8.370 nan 0.000 0.484 11 E N 0.147 120.371 120.200 0.040 0.000 2.364 11 E HA 0.209 4.559 4.350 -0.001 0.000 0.196 11 E C 1.382 177.988 176.600 0.010 0.000 0.990 11 E CA 0.419 56.854 56.400 0.058 0.000 0.886 11 E CB 0.743 30.480 29.700 0.060 0.000 0.866 11 E HN 0.189 nan 8.360 nan 0.000 0.493 12 G N 1.685 110.464 108.800 -0.035 0.000 2.750 12 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.228 12 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.228 12 G C -0.841 174.007 174.900 -0.086 0.000 1.367 12 G CA -0.081 44.979 45.100 -0.067 0.000 0.871 12 G HN 0.219 nan 8.290 nan 0.000 0.560 13 L N -0.301 120.868 121.223 -0.090 0.000 2.516 13 L HA 0.844 5.184 4.340 -0.001 0.000 0.267 13 L C -0.268 176.564 176.870 -0.062 0.000 0.957 13 L CA -0.601 54.200 54.840 -0.065 0.000 0.860 13 L CB 1.690 43.711 42.059 -0.063 0.000 1.265 13 L HN 0.832 nan 8.230 nan 0.000 0.403 14 R N 5.596 126.090 120.500 -0.010 0.000 2.575 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.293 14 R C -0.027 176.343 176.300 0.117 0.000 0.983 14 R CA -0.763 55.335 56.100 -0.004 0.000 0.887 14 R CB 1.984 32.173 30.300 -0.185 0.000 1.184 14 R HN 0.718 nan 8.270 nan 0.000 0.445 15 L N 0.809 122.079 121.223 0.079 0.000 2.558 15 L HA 0.188 4.528 4.340 -0.001 0.000 0.225 15 L C 0.752 177.681 176.870 0.098 0.000 1.128 15 L CA 0.661 55.550 54.840 0.082 0.000 0.868 15 L CB -0.092 41.995 42.059 0.046 0.000 1.006 15 L HN 0.305 nan 8.230 nan 0.000 0.454 16 K N 1.031 121.508 120.400 0.129 0.000 2.203 16 K HA 0.440 4.759 4.320 -0.001 0.000 0.251 16 K C -0.211 176.515 176.600 0.210 0.000 0.944 16 K CA -0.873 55.492 56.287 0.129 0.000 0.829 16 K CB 2.369 34.930 32.500 0.102 0.000 1.125 16 K HN -0.110 nan 8.250 nan 0.000 0.430 17 I N 4.027 124.681 120.570 0.141 0.000 2.880 17 I HA -0.144 4.025 4.170 -0.001 0.000 0.296 17 I C 0.073 176.341 176.117 0.251 0.000 1.220 17 I CA 0.661 62.040 61.300 0.132 0.000 1.435 17 I CB -0.139 37.883 38.000 0.037 0.000 1.339 17 I HN 0.541 nan 8.210 nan 0.000 0.583 18 Y N 4.079 124.482 120.300 0.171 0.000 2.655 18 Y HA 0.589 5.138 4.550 -0.001 0.000 0.336 18 Y C -1.333 174.668 175.900 0.168 0.000 1.154 18 Y CA -1.574 56.620 58.100 0.156 0.000 1.055 18 Y CB 0.948 39.463 38.460 0.092 0.000 1.295 18 Y HN 0.257 nan 8.280 nan 0.000 0.465 19 K N 2.467 123.024 120.400 0.261 0.000 2.185 19 K HA 0.218 4.537 4.320 -0.001 0.000 0.269 19 K C -0.917 175.793 176.600 0.184 0.000 0.987 19 K CA -0.779 55.542 56.287 0.057 0.000 0.865 19 K CB 1.184 33.651 32.500 -0.055 0.000 1.090 19 K HN 0.851 nan 8.250 nan 0.000 0.450 20 D N 0.774 121.219 120.400 0.075 0.000 2.440 20 D HA -0.061 4.578 4.640 -0.001 0.000 0.269 20 D C 1.160 177.493 176.300 0.054 0.000 1.249 20 D CA -0.247 53.850 54.000 0.162 0.000 1.055 20 D CB 0.076 40.957 40.800 0.136 0.000 1.104 20 D HN 0.551 nan 8.370 nan 0.000 0.561 21 T N -2.914 111.674 114.554 0.057 0.000 2.929 21 T HA -0.151 4.198 4.350 -0.001 0.000 0.271 21 T C 1.057 175.708 174.700 -0.082 0.000 1.085 21 T CA 0.983 63.084 62.100 0.002 0.000 1.125 21 T CB -0.276 68.609 68.868 0.028 0.000 0.874 21 T HN 0.442 nan 8.240 nan 0.000 0.494 22 E N 0.938 121.038 120.200 -0.167 0.000 2.479 22 E HA 0.236 4.585 4.350 -0.001 0.000 0.193 22 E C 1.566 177.801 176.600 -0.609 0.000 1.049 22 E CA 0.505 56.667 56.400 -0.397 0.000 0.870 22 E CB 0.083 29.450 29.700 -0.555 0.000 0.944 22 E HN 0.750 nan 8.360 nan 0.000 0.492 23 G N 1.305 109.867 108.800 -0.398 0.000 2.132 23 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.234 23 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.234 23 G C -0.153 174.523 174.900 -0.373 0.000 0.989 23 G CA -0.093 44.800 45.100 -0.344 0.000 0.676 23 G HN 0.303 nan 8.290 nan 0.000 0.522 24 Y N -0.688 119.494 120.300 -0.196 0.000 2.334 24 Y HA 0.545 5.095 4.550 -0.001 0.000 0.328 24 Y C 0.964 176.697 175.900 -0.278 0.000 1.130 24 Y CA -1.441 56.513 58.100 -0.244 0.000 1.163 24 Y CB 0.888 39.275 38.460 -0.122 0.000 1.207 24 Y HN 0.169 nan 8.280 nan 0.000 0.471 25 Y N 1.904 122.254 120.300 0.084 0.000 2.544 25 Y HA 0.134 4.683 4.550 -0.001 0.000 0.330 25 Y C 0.451 176.259 175.900 -0.153 0.000 1.136 25 Y CA 0.350 58.419 58.100 -0.051 0.000 1.417 25 Y CB 0.464 38.908 38.460 -0.025 0.000 1.229 25 Y HN 0.530 nan 8.280 nan 0.000 0.532 26 T N 4.645 119.083 114.554 -0.192 0.000 2.864 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.299 26 T C -1.329 173.067 174.700 -0.507 0.000 1.166 26 T CA -0.735 61.129 62.100 -0.394 0.000 1.007 26 T CB 2.116 70.599 68.868 -0.641 0.000 1.219 26 T HN 0.527 nan 8.240 nan 0.000 0.506 27 I N -0.415 120.046 120.570 -0.181 0.000 3.004 27 I HA 0.560 4.729 4.170 -0.001 0.000 0.305 27 I C 0.609 176.884 176.117 0.262 0.000 1.312 27 I CA 0.340 61.691 61.300 0.086 0.000 0.992 27 I CB 1.628 39.697 38.000 0.114 0.000 1.282 27 I HN 0.915 nan 8.210 nan 0.000 0.449 28 G N 4.810 113.789 108.800 0.300 0.000 2.561 28 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.289 28 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.289 28 G C -0.024 174.981 174.900 0.175 0.000 1.169 28 G CA 0.435 45.651 45.100 0.195 0.000 0.980 28 G HN 0.723 nan 8.290 nan 0.000 0.550 29 I N 2.750 123.369 120.570 0.081 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.285 29 I C 1.407 177.627 176.117 0.172 0.000 1.128 29 I CA 0.849 62.107 61.300 -0.071 0.000 1.261 29 I CB 0.218 37.810 38.000 -0.679 0.000 1.529 29 I HN 1.766 nan 8.210 nan 0.000 0.557 30 G N 2.489 111.467 108.800 0.297 0.000 2.160 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.251 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.251 30 G C 0.205 175.262 174.900 0.261 0.000 1.008 30 G CA 0.008 45.325 45.100 0.362 0.000 0.724 30 G HN 0.727 nan 8.290 nan 0.000 0.514 31 H N 0.550 119.713 119.070 0.155 0.000 3.004 31 H HA 0.478 5.034 4.556 -0.001 0.000 0.267 31 H C 0.946 176.269 175.328 -0.008 0.000 1.165 31 H CA -0.868 55.219 56.048 0.065 0.000 1.450 31 H CB 0.271 30.087 29.762 0.092 0.000 1.488 31 H HN 0.249 nan 8.280 nan 0.000 0.478 32 L N 6.650 127.573 121.223 -0.499 0.000 2.455 32 L HA -0.012 4.328 4.340 -0.001 0.000 0.272 32 L C -0.037 176.607 176.870 -0.376 0.000 1.174 32 L CA 0.614 55.251 54.840 -0.338 0.000 0.869 32 L CB 0.157 42.064 42.059 -0.253 0.000 1.130 32 L HN 0.923 nan 8.230 nan 0.000 0.474 33 L N 3.991 125.128 121.223 -0.144 0.000 2.269 33 L HA 0.164 4.503 4.340 -0.001 0.000 0.200 33 L C 0.840 177.684 176.870 -0.043 0.000 1.069 33 L CA 0.488 55.303 54.840 -0.041 0.000 0.804 33 L CB 0.195 42.278 42.059 0.041 0.000 0.987 33 L HN 0.775 nan 8.230 nan 0.000 0.468 34 T N -1.830 112.705 114.554 -0.030 0.000 2.893 34 T HA 0.195 4.544 4.350 -0.001 0.000 0.337 34 T C -0.434 174.195 174.700 -0.117 0.000 1.587 34 T CA -0.629 61.439 62.100 -0.053 0.000 1.066 34 T CB 1.526 70.405 68.868 0.017 0.000 1.414 34 T HN -0.030 nan 8.240 nan 0.000 0.488 35 K N 0.984 121.236 120.400 -0.246 0.000 2.393 35 K HA 0.202 4.521 4.320 -0.001 0.000 0.193 35 K C 0.856 177.404 176.600 -0.088 0.000 1.026 35 K CA -0.102 55.910 56.287 -0.458 0.000 1.064 35 K CB 0.356 32.471 32.500 -0.642 0.000 0.833 35 K HN 0.401 nan 8.250 nan 0.000 0.521 36 S N 2.239 117.945 115.700 0.010 0.000 2.562 36 S HA 0.081 4.551 4.470 -0.001 0.000 0.281 36 S C -1.575 173.136 174.600 0.186 0.000 1.333 36 S CA -1.398 56.853 58.200 0.085 0.000 1.052 36 S CB 0.718 63.961 63.200 0.071 0.000 0.884 36 S HN 0.054 nan 8.310 nan 0.000 0.506 37 P HA 0.035 nan 4.420 nan 0.000 0.242 37 P C 0.048 177.534 177.300 0.310 0.000 1.197 37 P CA 0.172 63.382 63.100 0.184 0.000 0.765 37 P CB -0.014 31.750 31.700 0.106 0.000 0.936 38 S N 0.370 116.221 115.700 0.252 0.000 2.475 38 S HA 0.208 4.677 4.470 -0.001 0.000 0.281 38 S C 0.972 175.583 174.600 0.018 0.000 1.198 38 S CA -0.725 57.563 58.200 0.146 0.000 1.063 38 S CB 0.341 63.579 63.200 0.062 0.000 0.972 38 S HN -0.121 nan 8.310 nan 0.000 0.486 39 L N 5.882 127.024 121.223 -0.135 0.000 2.217 39 L HA 0.113 4.452 4.340 -0.001 0.000 0.211 39 L C 1.827 178.529 176.870 -0.280 0.000 1.107 39 L CA 1.616 56.165 54.840 -0.485 0.000 0.783 39 L CB -0.650 41.217 42.059 -0.320 0.000 0.919 39 L HN 0.662 nan 8.230 nan 0.000 0.442 40 N N 0.136 118.756 118.700 -0.133 0.000 2.171 40 N HA -0.090 4.649 4.740 -0.001 0.000 0.184 40 N C 1.864 177.327 175.510 -0.079 0.000 1.021 40 N CA 1.415 54.413 53.050 -0.088 0.000 0.854 40 N CB -0.324 38.136 38.487 -0.045 0.000 0.994 40 N HN 0.461 nan 8.380 nan 0.000 0.426 41 A N 1.260 124.044 122.820 -0.059 0.000 1.908 41 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 41 A C 2.388 179.940 177.584 -0.053 0.000 1.181 41 A CA 2.063 54.080 52.037 -0.034 0.000 0.627 41 A CB -0.776 18.225 19.000 0.001 0.000 0.818 41 A HN 0.336 nan 8.150 nan 0.000 0.445 42 A N -0.239 122.509 122.820 -0.120 0.000 1.877 42 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 42 A C 2.105 179.624 177.584 -0.108 0.000 1.186 42 A CA 1.865 53.819 52.037 -0.140 0.000 0.620 42 A CB -0.457 18.304 19.000 -0.399 0.000 0.822 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.347 119.974 120.400 -0.132 0.000 2.147 43 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 43 K C 2.402 178.975 176.600 -0.045 0.000 1.049 43 K CA 1.289 57.527 56.287 -0.081 0.000 0.936 43 K CB -0.178 32.273 32.500 -0.082 0.000 0.722 43 K HN 0.446 nan 8.250 nan 0.000 0.446 44 S N 0.797 116.472 115.700 -0.042 0.000 2.368 44 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 44 S C 1.792 176.385 174.600 -0.012 0.000 1.029 44 S CA 1.069 59.255 58.200 -0.023 0.000 0.988 44 S CB -0.062 63.125 63.200 -0.021 0.000 0.838 44 S HN 0.185 nan 8.310 nan 0.000 0.462 45 E N 1.003 121.198 120.200 -0.009 0.000 2.077 45 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 45 E C 2.068 178.681 176.600 0.022 0.000 0.989 45 E CA 0.824 57.230 56.400 0.010 0.000 0.800 45 E CB -0.665 29.044 29.700 0.016 0.000 0.746 45 E HN 0.461 nan 8.360 nan 0.000 0.452 46 L N 1.968 123.199 121.223 0.012 0.000 2.012 46 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 46 L C 1.545 178.417 176.870 0.004 0.000 1.073 46 L CA 1.999 56.849 54.840 0.016 0.000 0.748 46 L CB -0.661 41.401 42.059 0.005 0.000 0.891 46 L HN -0.079 nan 8.230 nan 0.000 0.431 47 D N -0.363 120.035 120.400 -0.003 0.000 2.123 47 D HA -0.236 4.403 4.640 -0.001 0.000 0.196 47 D C 2.158 178.457 176.300 -0.003 0.000 0.992 47 D CA 1.520 55.517 54.000 -0.005 0.000 0.833 47 D CB -0.111 40.684 40.800 -0.008 0.000 0.954 47 D HN 0.421 nan 8.370 nan 0.000 0.455 48 K N 0.594 120.994 120.400 0.000 0.000 2.057 48 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 48 K C 1.973 178.575 176.600 0.003 0.000 1.049 48 K CA 1.351 57.640 56.287 0.003 0.000 0.931 48 K CB -0.044 32.459 32.500 0.006 0.000 0.714 48 K HN 0.036 nan 8.250 nan 0.000 0.440 49 A N 1.066 123.889 122.820 0.006 0.000 1.898 49 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 49 A C 1.974 179.541 177.584 -0.029 0.000 1.181 49 A CA 1.265 53.297 52.037 -0.008 0.000 0.620 49 A CB -0.333 18.659 19.000 -0.013 0.000 0.819 49 A HN 0.314 nan 8.150 nan 0.000 0.442 50 I N -1.609 118.947 120.570 -0.024 0.000 2.703 50 I HA 0.111 4.280 4.170 -0.001 0.000 0.259 50 I C 1.775 177.885 176.117 -0.012 0.000 1.151 50 I CA 1.403 62.690 61.300 -0.022 0.000 1.470 50 I CB -1.473 36.517 38.000 -0.016 0.000 1.112 50 I HN 0.533 nan 8.210 nan 0.000 0.437 51 G N 2.779 111.574 108.800 -0.008 0.000 2.142 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.225 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.225 51 G C 0.347 175.245 174.900 -0.005 0.000 1.015 51 G CA 0.430 45.526 45.100 -0.006 0.000 0.716 51 G HN 0.619 nan 8.290 nan 0.000 0.508 52 R N -1.991 118.506 120.500 -0.005 0.000 2.741 52 R HA 0.507 4.847 4.340 -0.001 0.000 0.274 52 R C -1.525 174.773 176.300 -0.004 0.000 1.029 52 R CA -0.973 55.125 56.100 -0.004 0.000 0.880 52 R CB 0.036 30.334 30.300 -0.003 0.000 1.264 52 R HN -0.010 nan 8.270 nan 0.000 0.465 53 N N 0.144 118.841 118.700 -0.004 0.000 2.402 53 N HA 0.225 4.964 4.740 -0.001 0.000 0.252 53 N C -0.186 175.321 175.510 -0.004 0.000 1.118 53 N CA -0.327 52.720 53.050 -0.005 0.000 0.945 53 N CB 0.776 39.261 38.487 -0.005 0.000 1.147 53 N HN 0.530 nan 8.380 nan 0.000 0.495 54 C N 1.252 120.549 119.300 -0.005 0.000 2.611 54 C HA 0.223 4.682 4.460 -0.001 0.000 0.282 54 C C 1.059 176.048 174.990 -0.002 0.000 1.321 54 C CA -0.303 58.714 59.018 -0.001 0.000 1.747 54 C CB -1.260 26.481 27.740 0.001 0.000 2.124 54 C HN 0.926 nan 8.230 nan 0.000 0.531 55 N N 0.207 118.903 118.700 -0.007 0.000 2.758 55 N HA -0.138 4.602 4.740 -0.001 0.000 0.248 55 N C 0.687 176.193 175.510 -0.006 0.000 1.076 55 N CA 1.364 54.409 53.050 -0.008 0.000 0.696 55 N CB -1.451 37.034 38.487 -0.003 0.000 0.979 55 N HN 0.927 nan 8.380 nan 0.000 0.550 56 G N -2.194 106.600 108.800 -0.010 0.000 2.187 56 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.261 56 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.261 56 G C -0.023 174.889 174.900 0.020 0.000 1.000 56 G CA 0.719 45.816 45.100 -0.005 0.000 0.718 56 G HN 1.019 nan 8.290 nan 0.000 0.519 57 V N 1.104 121.030 119.914 0.020 0.000 2.789 57 V HA 0.814 4.934 4.120 -0.001 0.000 0.311 57 V C 0.388 176.497 176.094 0.026 0.000 1.073 57 V CA -0.451 61.867 62.300 0.030 0.000 0.921 57 V CB 2.075 33.913 31.823 0.024 0.000 1.009 57 V HN 0.729 nan 8.190 nan 0.000 0.426 58 I N 0.334 120.924 120.570 0.034 0.000 3.074 58 I HA 0.860 5.029 4.170 -0.001 0.000 0.310 58 I C 0.118 176.251 176.117 0.026 0.000 1.153 58 I CA -0.648 60.668 61.300 0.027 0.000 0.993 58 I CB 2.547 40.564 38.000 0.029 0.000 1.237 58 I HN 0.670 nan 8.210 nan 0.000 0.443 59 T N -0.760 113.806 114.554 0.020 0.000 2.847 59 T HA 0.280 4.630 4.350 -0.001 0.000 0.279 59 T C 0.781 175.495 174.700 0.022 0.000 0.984 59 T CA -0.378 61.733 62.100 0.018 0.000 0.988 59 T CB 1.692 70.568 68.868 0.013 0.000 1.040 59 T HN 0.942 nan 8.240 nan 0.000 0.528 60 K N 0.308 120.720 120.400 0.019 0.000 2.147 60 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 60 K C 1.402 178.018 176.600 0.028 0.000 1.049 60 K CA 1.827 58.127 56.287 0.022 0.000 0.936 60 K CB -0.363 32.146 32.500 0.014 0.000 0.722 60 K HN 0.698 nan 8.250 nan 0.000 0.446 61 D N 0.302 120.714 120.400 0.021 0.000 2.183 61 D HA -0.096 4.544 4.640 -0.001 0.000 0.203 61 D C 1.485 177.802 176.300 0.029 0.000 0.969 61 D CA 1.052 55.065 54.000 0.022 0.000 0.842 61 D CB 0.222 41.029 40.800 0.011 0.000 0.957 61 D HN 0.327 nan 8.370 nan 0.000 0.484 62 E N 0.248 120.463 120.200 0.024 0.000 2.072 62 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 62 E C 2.122 178.741 176.600 0.033 0.000 0.985 62 E CA 0.845 57.257 56.400 0.019 0.000 0.801 62 E CB -0.058 29.648 29.700 0.010 0.000 0.750 62 E HN 0.226 nan 8.360 nan 0.000 0.452 63 A N 1.452 124.300 122.820 0.046 0.000 1.908 63 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 63 A C 1.922 179.584 177.584 0.131 0.000 1.181 63 A CA 1.637 53.717 52.037 0.071 0.000 0.627 63 A CB -0.447 18.587 19.000 0.057 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.445 64 E N -0.764 119.514 120.200 0.128 0.000 2.150 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 64 E C 2.061 178.779 176.600 0.198 0.000 0.985 64 E CA 1.281 57.803 56.400 0.204 0.000 0.814 64 E CB -0.073 29.701 29.700 0.123 0.000 0.752 64 E HN 0.660 nan 8.360 nan 0.000 0.466 65 K N 0.883 121.351 120.400 0.112 0.000 2.025 65 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 65 K C 2.041 178.703 176.600 0.104 0.000 1.049 65 K CA 0.808 57.143 56.287 0.080 0.000 0.933 65 K CB 0.011 32.532 32.500 0.034 0.000 0.714 65 K HN 0.051 nan 8.250 nan 0.000 0.438 66 L N 0.099 121.375 121.223 0.089 0.000 2.083 66 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 66 L C 2.330 179.360 176.870 0.267 0.000 1.083 66 L CA 1.350 56.219 54.840 0.047 0.000 0.752 66 L CB -0.420 41.564 42.059 -0.125 0.000 0.899 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 F N 0.835 120.882 119.950 0.161 0.000 2.102 67 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 67 F C 2.501 178.502 175.800 0.334 0.000 1.105 67 F CA 1.150 59.321 58.000 0.285 0.000 1.239 67 F CB -0.001 39.155 39.000 0.261 0.000 0.991 67 F HN 0.170 nan 8.300 nan 0.000 0.474 68 N N 0.651 119.502 118.700 0.252 0.000 2.104 68 N HA -0.222 4.518 4.740 -0.001 0.000 0.190 68 N C 1.677 177.271 175.510 0.140 0.000 1.024 68 N CA 1.641 54.786 53.050 0.159 0.000 0.853 68 N CB -0.567 37.960 38.487 0.066 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.301 120.182 119.800 0.134 0.000 2.084 69 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.097 177.170 176.000 0.121 0.000 0.978 69 Q CA 1.076 56.940 55.803 0.103 0.000 0.844 69 Q CB 0.012 28.795 28.738 0.076 0.000 0.898 69 Q HN 0.335 nan 8.270 nan 0.000 0.426 70 D N -0.182 120.338 120.400 0.200 0.000 2.149 70 D HA -0.096 4.544 4.640 -0.001 0.000 0.201 70 D C 1.957 178.379 176.300 0.204 0.000 0.972 70 D CA 0.813 54.932 54.000 0.199 0.000 0.835 70 D CB 0.014 40.997 40.800 0.305 0.000 0.966 70 D HN 0.046 nan 8.370 nan 0.000 0.476 71 V N 0.836 120.857 119.914 0.178 0.000 2.379 71 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 71 V C 1.976 178.065 176.094 -0.008 0.000 1.044 71 V CA 1.580 63.883 62.300 0.005 0.000 1.036 71 V CB -0.402 31.139 31.823 -0.470 0.000 0.664 71 V HN 0.036 nan 8.190 nan 0.000 0.453 72 D N 0.138 120.554 120.400 0.027 0.000 2.097 72 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 72 D C 2.187 178.490 176.300 0.004 0.000 0.989 72 D CA 1.490 55.502 54.000 0.021 0.000 0.827 72 D CB -0.182 40.643 40.800 0.041 0.000 0.966 72 D HN 0.377 nan 8.370 nan 0.000 0.456 73 A N 0.509 123.339 122.820 0.017 0.000 1.908 73 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 73 A C 2.292 179.864 177.584 -0.020 0.000 1.181 73 A CA 2.307 54.343 52.037 -0.002 0.000 0.627 73 A CB -1.077 17.924 19.000 0.002 0.000 0.818 73 A HN 0.297 nan 8.150 nan 0.000 0.445 74 A N -0.625 122.194 122.820 -0.002 0.000 1.858 74 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 74 A C 2.260 179.811 177.584 -0.055 0.000 1.190 74 A CA 1.909 53.943 52.037 -0.005 0.000 0.617 74 A CB -1.091 17.959 19.000 0.083 0.000 0.827 74 A HN 0.430 nan 8.150 nan 0.000 0.443 75 V N -0.027 119.844 119.914 -0.071 0.000 2.287 75 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 75 V C 2.667 178.658 176.094 -0.172 0.000 1.053 75 V CA 2.337 64.544 62.300 -0.155 0.000 1.027 75 V CB -0.839 30.914 31.823 -0.117 0.000 0.646 75 V HN 0.513 nan 8.190 nan 0.000 0.447 76 R N -0.102 120.338 120.500 -0.099 0.000 2.091 76 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 76 R C 2.467 178.715 176.300 -0.087 0.000 1.136 76 R CA 1.538 57.588 56.100 -0.083 0.000 0.959 76 R CB -0.871 29.402 30.300 -0.046 0.000 0.856 76 R HN 0.618 nan 8.270 nan 0.000 0.437 77 G N 1.093 109.848 108.800 -0.076 0.000 2.446 77 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 77 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 77 G C 1.452 176.302 174.900 -0.083 0.000 1.168 77 G CA 0.639 45.700 45.100 -0.065 0.000 0.771 77 G HN 0.182 nan 8.290 nan 0.000 0.551 78 I N 0.430 120.926 120.570 -0.122 0.000 2.163 78 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 78 I C 2.698 178.722 176.117 -0.155 0.000 1.085 78 I CA 0.841 62.054 61.300 -0.145 0.000 1.347 78 I CB -0.147 37.700 38.000 -0.255 0.000 1.044 78 I HN 0.129 nan 8.210 nan 0.000 0.408 79 L N -0.097 121.002 121.223 -0.206 0.000 2.191 79 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 79 L C 2.498 179.323 176.870 -0.074 0.000 1.103 79 L CA 1.156 55.904 54.840 -0.153 0.000 0.769 79 L CB -0.507 41.458 42.059 -0.156 0.000 0.908 79 L HN 0.219 nan 8.230 nan 0.000 0.438 80 R N -0.661 119.800 120.500 -0.065 0.000 2.246 80 R HA 0.024 4.363 4.340 -0.001 0.000 0.199 80 R C 0.817 177.100 176.300 -0.027 0.000 0.984 80 R CA -0.107 55.970 56.100 -0.038 0.000 1.015 80 R CB -0.015 30.263 30.300 -0.035 0.000 0.930 80 R HN 0.237 nan 8.270 nan 0.000 0.475 81 N N 0.872 119.554 118.700 -0.031 0.000 2.430 81 N HA 0.045 4.784 4.740 -0.001 0.000 0.265 81 N C 0.532 176.040 175.510 -0.004 0.000 1.100 81 N CA 0.136 53.176 53.050 -0.016 0.000 0.961 81 N CB 1.653 40.129 38.487 -0.018 0.000 1.075 81 N HN 0.039 nan 8.380 nan 0.000 0.478 82 A N 4.811 127.631 122.820 0.000 0.000 1.940 82 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 82 A C 1.855 179.447 177.584 0.013 0.000 1.176 82 A CA 1.561 53.602 52.037 0.007 0.000 0.631 82 A CB -0.101 18.902 19.000 0.005 0.000 0.814 82 A HN 0.724 nan 8.150 nan 0.000 0.446 83 K N -0.286 120.122 120.400 0.014 0.000 2.167 83 K HA 0.178 4.498 4.320 -0.001 0.000 0.203 83 K C 1.652 178.270 176.600 0.030 0.000 1.052 83 K CA 0.912 57.211 56.287 0.020 0.000 0.956 83 K CB -0.262 32.250 32.500 0.020 0.000 0.735 83 K HN 0.508 nan 8.250 nan 0.000 0.451 84 L N -0.326 120.914 121.223 0.028 0.000 2.168 84 L HA 0.140 4.479 4.340 -0.001 0.000 0.203 84 L C 2.396 179.314 176.870 0.080 0.000 1.078 84 L CA 0.725 55.594 54.840 0.048 0.000 0.780 84 L CB -0.626 41.449 42.059 0.028 0.000 0.939 84 L HN 0.087 nan 8.230 nan 0.000 0.451 85 A N 1.101 123.952 122.820 0.051 0.000 1.927 85 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 85 A C -0.055 177.604 177.584 0.124 0.000 1.185 85 A CA 2.078 54.160 52.037 0.075 0.000 0.639 85 A CB -1.844 17.174 19.000 0.029 0.000 0.820 85 A HN 0.282 nan 8.150 nan 0.000 0.451 86 P HA -0.069 nan 4.420 nan 0.000 0.217 86 P C 1.602 178.956 177.300 0.090 0.000 1.150 86 P CA 1.288 64.433 63.100 0.075 0.000 0.832 86 P CB -0.148 31.580 31.700 0.046 0.000 0.787 87 V N -1.170 118.803 119.914 0.098 0.000 2.261 87 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 87 V C 2.327 178.502 176.094 0.135 0.000 1.047 87 V CA 1.742 64.103 62.300 0.101 0.000 1.015 87 V CB -1.567 30.311 31.823 0.091 0.000 0.642 87 V HN 0.019 nan 8.190 nan 0.000 0.446 88 Y N 1.634 121.965 120.300 0.053 0.000 2.114 88 Y HA -0.303 4.246 4.550 -0.003 0.000 0.282 88 Y C 2.441 178.371 175.900 0.050 0.000 1.165 88 Y CA 2.252 60.385 58.100 0.055 0.000 1.148 88 Y CB -0.353 38.130 38.460 0.037 0.000 0.972 88 Y HN 0.312 nan 8.280 nan 0.000 0.504 89 D N -0.805 119.719 120.400 0.206 0.000 2.178 89 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 89 D C 2.406 178.724 176.300 0.030 0.000 0.980 89 D CA 1.595 55.663 54.000 0.114 0.000 0.842 89 D CB -0.530 40.342 40.800 0.121 0.000 0.948 89 D HN 0.499 nan 8.370 nan 0.000 0.472 90 S N -0.375 115.349 115.700 0.041 0.000 2.481 90 S HA -0.041 4.428 4.470 -0.001 0.000 0.231 90 S C 1.057 175.683 174.600 0.044 0.000 0.996 90 S CA 0.055 58.279 58.200 0.041 0.000 0.942 90 S CB -0.256 62.975 63.200 0.052 0.000 0.768 90 S HN 0.107 nan 8.310 nan 0.000 0.520 91 L N 2.963 124.182 121.223 -0.007 0.000 2.399 91 L HA 0.365 4.704 4.340 -0.001 0.000 0.266 91 L C 0.617 177.435 176.870 -0.086 0.000 1.114 91 L CA -0.922 53.912 54.840 -0.010 0.000 0.804 91 L CB 0.549 42.575 42.059 -0.055 0.000 1.146 91 L HN 0.373 nan 8.230 nan 0.000 0.451 92 D N 1.249 121.605 120.400 -0.073 0.000 2.398 92 D HA 0.083 4.722 4.640 -0.001 0.000 0.247 92 D C 0.819 177.021 176.300 -0.163 0.000 1.227 92 D CA -0.095 53.843 54.000 -0.102 0.000 0.980 92 D CB 1.184 41.922 40.800 -0.104 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.475 123.217 122.820 -0.130 0.000 1.883 93 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 93 A C 2.406 179.893 177.584 -0.161 0.000 1.186 93 A CA 1.909 53.877 52.037 -0.116 0.000 0.624 93 A CB -1.013 17.967 19.000 -0.033 0.000 0.822 93 A HN 0.439 nan 8.150 nan 0.000 0.444 94 V N -0.280 119.479 119.914 -0.259 0.000 2.358 94 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 94 V C 2.567 178.338 176.094 -0.539 0.000 1.047 94 V CA 2.165 64.153 62.300 -0.519 0.000 1.035 94 V CB -0.829 30.546 31.823 -0.747 0.000 0.658 94 V HN 0.507 nan 8.190 nan 0.000 0.452 95 R N -0.445 119.801 120.500 -0.422 0.000 2.148 95 R HA -0.069 4.270 4.340 -0.001 0.000 0.227 95 R C 2.517 178.659 176.300 -0.262 0.000 1.103 95 R CA 0.982 56.861 56.100 -0.368 0.000 0.983 95 R CB -0.251 29.910 30.300 -0.233 0.000 0.874 95 R HN 0.445 nan 8.270 nan 0.000 0.451 96 R N -0.389 119.961 120.500 -0.250 0.000 2.092 96 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 96 R C 2.245 178.496 176.300 -0.082 0.000 1.119 96 R CA 1.364 57.316 56.100 -0.246 0.000 0.970 96 R CB -0.224 29.816 30.300 -0.433 0.000 0.864 96 R HN 0.248 nan 8.270 nan 0.000 0.440 97 C N -0.370 118.851 119.300 -0.133 0.000 2.440 97 C HA -0.018 4.441 4.460 -0.001 0.000 0.278 97 C C 2.824 177.718 174.990 -0.160 0.000 1.295 97 C CA 0.678 59.653 59.018 -0.072 0.000 1.738 97 C CB -0.838 26.924 27.740 0.036 0.000 1.987 97 C HN 0.593 nan 8.230 nan 0.000 0.492 98 A N 0.107 122.699 122.820 -0.380 0.000 1.933 98 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 98 A C 2.027 179.413 177.584 -0.329 0.000 1.175 98 A CA 1.583 53.271 52.037 -0.582 0.000 0.628 98 A CB -0.548 17.586 19.000 -1.444 0.000 0.814 98 A HN 0.506 nan 8.150 nan 0.000 0.444 99 L N -0.180 120.990 121.223 -0.088 0.000 2.109 99 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 99 L C 2.168 179.109 176.870 0.118 0.000 1.086 99 L CA 1.482 56.449 54.840 0.211 0.000 0.760 99 L CB -0.399 41.852 42.059 0.321 0.000 0.910 99 L HN 0.422 nan 8.230 nan 0.000 0.437 100 I N -0.239 120.392 120.570 0.101 0.000 2.226 100 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 100 I C 2.375 178.535 176.117 0.072 0.000 1.100 100 I CA 1.366 62.715 61.300 0.082 0.000 1.374 100 I CB -0.620 37.413 38.000 0.055 0.000 1.057 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.306 120.023 118.700 0.028 0.000 2.061 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 101 N C 1.936 177.515 175.510 0.115 0.000 1.030 101 N CA 1.845 54.930 53.050 0.057 0.000 0.856 101 N CB -0.097 38.415 38.487 0.042 0.000 1.023 101 N HN 0.309 nan 8.380 nan 0.000 0.424 102 M N -0.182 119.440 119.600 0.036 0.000 2.132 102 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 102 M C 2.182 178.440 176.300 -0.069 0.000 1.065 102 M CA 0.946 56.181 55.300 -0.108 0.000 1.122 102 M CB -0.085 32.342 32.600 -0.288 0.000 1.365 102 M HN -0.057 nan 8.290 nan 0.000 0.411 103 V N -0.263 119.649 119.914 -0.003 0.000 2.515 103 V HA -0.247 3.872 4.120 -0.001 0.000 0.250 103 V C 2.062 178.197 176.094 0.068 0.000 1.058 103 V CA 1.598 63.900 62.300 0.004 0.000 1.064 103 V CB -0.740 31.088 31.823 0.009 0.000 0.675 103 V HN 0.360 nan 8.190 nan 0.000 0.461 104 F N 0.631 120.575 119.950 -0.010 0.000 2.146 104 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 104 F C 2.528 178.354 175.800 0.044 0.000 1.096 104 F CA 2.250 60.266 58.000 0.027 0.000 1.275 104 F CB -0.095 38.939 39.000 0.056 0.000 1.008 104 F HN 0.122 nan 8.300 nan 0.000 0.480 105 Q N 0.130 120.117 119.800 0.311 0.000 2.049 105 Q HA -0.162 4.177 4.340 -0.001 0.000 0.198 105 Q C 1.945 178.005 176.000 0.099 0.000 0.971 105 Q CA 1.939 57.882 55.803 0.234 0.000 0.833 105 Q CB -0.070 28.828 28.738 0.268 0.000 0.896 105 Q HN 0.611 nan 8.270 nan 0.000 0.434 106 M N -2.452 117.161 119.600 0.022 0.000 2.313 106 M HA 0.421 4.900 4.480 -0.001 0.000 0.273 106 M C 0.398 176.686 176.300 -0.019 0.000 1.049 106 M CA 0.445 55.745 55.300 -0.000 0.000 1.004 106 M CB 1.427 33.997 32.600 -0.050 0.000 1.461 106 M HN 0.106 nan 8.290 nan 0.000 0.514 107 G N 2.644 111.420 108.800 -0.039 0.000 2.712 107 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.686 107 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.686 107 G C 0.055 174.932 174.900 -0.040 0.000 1.321 107 G CA 0.051 45.123 45.100 -0.046 0.000 0.813 107 G HN 0.745 nan 8.290 nan 0.000 0.599 108 E N -0.775 119.404 120.200 -0.036 0.000 2.150 108 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 108 E C 2.157 178.749 176.600 -0.013 0.000 0.985 108 E CA 2.150 58.533 56.400 -0.029 0.000 0.814 108 E CB -0.443 29.239 29.700 -0.030 0.000 0.752 108 E HN 0.723 nan 8.360 nan 0.000 0.466 109 T N -0.149 114.401 114.554 -0.007 0.000 2.737 109 T HA -0.048 4.301 4.350 -0.001 0.000 0.265 109 T C 2.106 176.827 174.700 0.035 0.000 1.038 109 T CA 1.081 63.187 62.100 0.010 0.000 1.144 109 T CB -0.959 67.913 68.868 0.006 0.000 0.866 109 T HN 0.367 nan 8.240 nan 0.000 0.434 110 G N 1.391 110.212 108.800 0.035 0.000 2.459 110 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 110 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 110 G C 1.691 176.669 174.900 0.130 0.000 1.183 110 G CA 0.995 46.146 45.100 0.085 0.000 0.776 110 G HN 0.460 nan 8.290 nan 0.000 0.552 111 V N 1.572 121.479 119.914 -0.011 0.000 2.515 111 V HA -0.076 4.043 4.120 -0.001 0.000 0.250 111 V C 3.256 179.381 176.094 0.052 0.000 1.058 111 V CA 1.737 63.966 62.300 -0.118 0.000 1.064 111 V CB -0.728 30.976 31.823 -0.198 0.000 0.675 111 V HN 0.470 nan 8.190 nan 0.000 0.461 112 A N 0.640 123.495 122.820 0.058 0.000 2.125 112 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 112 A C 2.275 179.923 177.584 0.107 0.000 1.156 112 A CA 1.508 53.584 52.037 0.066 0.000 0.671 112 A CB -0.805 18.215 19.000 0.034 0.000 0.794 112 A HN 0.546 nan 8.150 nan 0.000 0.459 113 G N -1.837 107.060 108.800 0.162 0.000 2.650 113 G HA2 0.043 4.002 3.960 -0.001 0.000 0.214 113 G HA3 0.043 4.002 3.960 -0.001 0.000 0.214 113 G C 0.616 175.578 174.900 0.103 0.000 1.136 113 G CA 0.010 45.180 45.100 0.116 0.000 0.789 113 G HN 0.470 nan 8.290 nan 0.000 0.536 114 F N 2.223 122.153 119.950 -0.033 0.000 2.859 114 F HA 0.134 4.660 4.527 -0.002 0.000 0.315 114 F C 2.119 177.897 175.800 -0.036 0.000 1.207 114 F CA -0.331 57.648 58.000 -0.036 0.000 1.370 114 F CB -0.261 38.701 39.000 -0.063 0.000 1.314 114 F HN -0.030 nan 8.300 nan 0.000 0.555 115 T N -0.585 114.017 114.554 0.081 0.000 2.620 115 T HA -0.303 4.046 4.350 -0.001 0.000 0.267 115 T C 1.971 176.688 174.700 0.028 0.000 1.044 115 T CA 1.885 64.010 62.100 0.042 0.000 1.161 115 T CB -0.157 68.717 68.868 0.010 0.000 0.862 115 T HN 0.385 nan 8.240 nan 0.000 0.438 116 N N 0.838 119.545 118.700 0.012 0.000 2.142 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 116 N C 2.232 177.748 175.510 0.009 0.000 1.023 116 N CA 1.114 54.163 53.050 -0.001 0.000 0.852 116 N CB -0.520 37.957 38.487 -0.017 0.000 0.998 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.347 117.076 115.700 0.048 0.000 2.383 117 S HA 0.046 4.515 4.470 -0.001 0.000 0.227 117 S C 2.169 176.757 174.600 -0.021 0.000 1.026 117 S CA 0.539 58.762 58.200 0.037 0.000 0.981 117 S CB -0.191 63.092 63.200 0.137 0.000 0.818 117 S HN 0.240 nan 8.310 nan 0.000 0.472 118 L N 0.807 122.033 121.223 0.005 0.000 2.046 118 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 118 L C 2.714 179.569 176.870 -0.025 0.000 1.077 118 L CA 1.293 56.122 54.840 -0.018 0.000 0.747 118 L CB -0.460 41.608 42.059 0.016 0.000 0.896 118 L HN 0.207 nan 8.230 nan 0.000 0.432 119 R N -0.448 120.039 120.500 -0.021 0.000 2.081 119 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 119 R C 2.366 178.628 176.300 -0.065 0.000 1.131 119 R CA 1.564 57.643 56.100 -0.035 0.000 0.960 119 R CB -0.293 29.989 30.300 -0.030 0.000 0.856 119 R HN 0.282 nan 8.270 nan 0.000 0.436 120 M N 0.207 119.765 119.600 -0.069 0.000 2.086 120 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 120 M C 2.151 178.359 176.300 -0.154 0.000 1.067 120 M CA 1.682 56.918 55.300 -0.106 0.000 1.116 120 M CB -0.224 32.331 32.600 -0.075 0.000 1.348 120 M HN 0.145 nan 8.290 nan 0.000 0.407 121 L N -0.628 120.536 121.223 -0.098 0.000 2.017 121 L HA -0.267 4.072 4.340 -0.001 0.000 0.208 121 L C 2.587 179.412 176.870 -0.076 0.000 1.073 121 L CA 1.472 56.292 54.840 -0.033 0.000 0.745 121 L CB -0.677 41.373 42.059 -0.015 0.000 0.894 121 L HN 0.400 nan 8.230 nan 0.000 0.432 122 Q N -0.330 119.436 119.800 -0.057 0.000 2.135 122 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 122 Q C 2.116 178.048 176.000 -0.113 0.000 0.981 122 Q CA 1.542 57.318 55.803 -0.044 0.000 0.856 122 Q CB 0.070 28.791 28.738 -0.030 0.000 0.902 122 Q HN 0.506 nan 8.270 nan 0.000 0.425 123 Q N -0.274 119.423 119.800 -0.172 0.000 2.444 123 Q HA -0.033 4.307 4.340 -0.001 0.000 0.206 123 Q C -0.381 175.398 176.000 -0.369 0.000 0.948 123 Q CA 0.376 56.053 55.803 -0.211 0.000 0.946 123 Q CB 0.427 29.059 28.738 -0.177 0.000 1.027 123 Q HN 0.254 nan 8.270 nan 0.000 0.513 124 K N 0.120 120.140 120.400 -0.633 0.000 3.192 124 K HA -0.182 4.138 4.320 -0.001 0.000 0.278 124 K C -0.659 175.102 176.600 -1.398 0.000 1.164 124 K CA 0.567 56.027 56.287 -1.378 0.000 0.816 124 K CB -1.456 30.555 32.500 -0.815 0.000 1.256 124 K HN 0.258 nan 8.250 nan 0.000 0.497 125 R N 0.370 120.366 120.500 -0.841 0.000 3.570 125 R HA 0.111 4.450 4.340 -0.001 0.000 0.233 125 R C 0.716 176.855 176.300 -0.268 0.000 1.492 125 R CA -0.361 55.456 56.100 -0.471 0.000 1.504 125 R CB -0.211 29.939 30.300 -0.251 0.000 1.314 125 R HN 0.280 nan 8.270 nan 0.000 0.687 126 W N 0.829 122.127 121.300 -0.003 0.000 2.318 126 W HA -0.206 4.454 4.660 0.000 0.000 0.313 126 W C 1.153 177.680 176.519 0.013 0.000 1.221 126 W CA 0.756 58.108 57.345 0.011 0.000 1.266 126 W CB -0.061 29.414 29.460 0.025 0.000 1.150 126 W HN 0.409 nan 8.180 nan 0.000 0.496 127 D N -0.206 120.329 120.400 0.224 0.000 2.183 127 D HA -0.145 4.494 4.640 -0.001 0.000 0.203 127 D C 1.975 178.320 176.300 0.075 0.000 0.969 127 D CA 1.376 55.455 54.000 0.133 0.000 0.842 127 D CB -0.130 40.728 40.800 0.098 0.000 0.957 127 D HN 0.295 nan 8.370 nan 0.000 0.484 128 E N 0.687 120.910 120.200 0.039 0.000 2.107 128 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 128 E C 2.130 178.742 176.600 0.020 0.000 0.982 128 E CA 0.895 57.300 56.400 0.010 0.000 0.809 128 E CB -0.138 29.548 29.700 -0.024 0.000 0.756 128 E HN 0.225 nan 8.360 nan 0.000 0.459 129 A N 2.035 124.876 122.820 0.035 0.000 1.933 129 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 129 A C 2.493 180.116 177.584 0.065 0.000 1.175 129 A CA 1.615 53.671 52.037 0.033 0.000 0.628 129 A CB -0.634 18.383 19.000 0.029 0.000 0.814 129 A HN 0.295 nan 8.150 nan 0.000 0.444 130 A N -0.584 122.298 122.820 0.104 0.000 1.902 130 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 130 A C 2.233 179.848 177.584 0.052 0.000 1.181 130 A CA 1.824 53.930 52.037 0.115 0.000 0.623 130 A CB -0.868 18.208 19.000 0.128 0.000 0.818 130 A HN 0.373 nan 8.150 nan 0.000 0.443 131 V N 0.901 120.830 119.914 0.026 0.000 2.307 131 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 131 V C 2.487 178.570 176.094 -0.019 0.000 1.045 131 V CA 2.063 64.353 62.300 -0.018 0.000 1.024 131 V CB -0.908 30.908 31.823 -0.012 0.000 0.651 131 V HN 0.727 nan 8.190 nan 0.000 0.449 132 N N 0.236 118.944 118.700 0.013 0.000 2.084 132 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 132 N C 1.957 177.517 175.510 0.084 0.000 1.030 132 N CA 1.586 54.652 53.050 0.027 0.000 0.849 132 N CB -0.117 38.387 38.487 0.029 0.000 1.012 132 N HN 0.398 nan 8.380 nan 0.000 0.423 133 L N 0.942 122.254 121.223 0.148 0.000 2.081 133 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 133 L C 2.510 179.565 176.870 0.308 0.000 1.080 133 L CA 1.411 56.453 54.840 0.336 0.000 0.754 133 L CB -0.405 41.874 42.059 0.368 0.000 0.893 133 L HN 0.212 nan 8.230 nan 0.000 0.433 134 A N -0.602 122.220 122.820 0.003 0.000 2.121 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 134 A C 1.248 178.702 177.584 -0.217 0.000 1.154 134 A CA 0.817 52.614 52.037 -0.401 0.000 0.679 134 A CB -0.269 18.251 19.000 -0.800 0.000 0.795 134 A HN 0.294 nan 8.150 nan 0.000 0.458 135 K N 1.850 122.222 120.400 -0.047 0.000 2.307 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.240 135 K C -0.598 176.032 176.600 0.050 0.000 1.214 135 K CA 0.281 56.566 56.287 -0.004 0.000 1.149 135 K CB -0.247 32.240 32.500 -0.023 0.000 1.668 135 K HN 0.494 nan 8.250 nan 0.000 0.314 136 S N -0.868 114.919 115.700 0.144 0.000 2.570 136 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 136 S C 0.567 175.317 174.600 0.251 0.000 1.149 136 S CA -1.147 57.167 58.200 0.191 0.000 0.837 136 S CB 2.202 65.647 63.200 0.409 0.000 1.124 136 S HN 0.457 nan 8.310 nan 0.000 0.465 137 R N -0.253 120.379 120.500 0.220 0.000 2.073 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 137 R C 1.918 178.399 176.300 0.302 0.000 1.134 137 R CA 2.064 58.292 56.100 0.213 0.000 0.952 137 R CB -0.543 29.860 30.300 0.173 0.000 0.850 137 R HN 0.806 nan 8.270 nan 0.000 0.433 138 W N 0.801 122.228 121.300 0.211 0.000 2.290 138 W HA -0.341 4.319 4.660 0.000 0.000 0.323 138 W C 1.933 178.583 176.519 0.219 0.000 1.260 138 W CA 2.179 59.663 57.345 0.232 0.000 1.266 138 W CB -1.085 28.582 29.460 0.345 0.000 1.149 138 W HN 0.234 nan 8.180 nan 0.000 0.482 139 Y N 1.404 121.700 120.300 -0.006 0.000 2.200 139 Y HA -0.220 4.329 4.550 -0.001 0.000 0.290 139 Y C 2.189 178.005 175.900 -0.141 0.000 1.137 139 Y CA 2.733 60.668 58.100 -0.274 0.000 1.163 139 Y CB -0.952 37.439 38.460 -0.116 0.000 0.988 139 Y HN 0.041 nan 8.280 nan 0.000 0.518 140 N N -0.690 118.056 118.700 0.076 0.000 2.270 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 140 N C 1.640 177.102 175.510 -0.079 0.000 1.016 140 N CA 1.189 54.230 53.050 -0.015 0.000 0.870 140 N CB -0.046 38.493 38.487 0.085 0.000 0.979 140 N HN 0.339 nan 8.380 nan 0.000 0.431 141 Q N -0.424 119.357 119.800 -0.031 0.000 2.163 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.198 141 Q C 0.520 176.473 176.000 -0.079 0.000 0.954 141 Q CA 1.076 56.863 55.803 -0.026 0.000 0.851 141 Q CB 0.017 28.785 28.738 0.049 0.000 0.928 141 Q HN 0.429 nan 8.270 nan 0.000 0.459 142 T N -1.921 112.544 114.554 -0.148 0.000 3.410 142 T HA 0.294 4.644 4.350 -0.001 0.000 0.328 142 T C -2.285 172.201 174.700 -0.357 0.000 1.567 142 T CA -1.581 60.410 62.100 -0.181 0.000 1.626 142 T CB 1.355 70.181 68.868 -0.069 0.000 0.939 142 T HN -0.104 nan 8.240 nan 0.000 0.656 143 P HA -0.110 nan 4.420 nan 0.000 0.216 143 P C 1.068 178.116 177.300 -0.419 0.000 1.153 143 P CA 1.172 63.894 63.100 -0.631 0.000 0.848 143 P CB 0.112 31.430 31.700 -0.636 0.000 0.787 144 N N -0.371 118.171 118.700 -0.262 0.000 2.142 144 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 144 N C 2.166 177.580 175.510 -0.161 0.000 1.023 144 N CA 0.680 53.621 53.050 -0.181 0.000 0.852 144 N CB -0.402 38.007 38.487 -0.129 0.000 0.998 144 N HN 0.052 nan 8.380 nan 0.000 0.424 145 R N 0.953 121.369 120.500 -0.140 0.000 2.073 145 R HA -0.063 4.276 4.340 -0.001 0.000 0.234 145 R C 2.169 178.413 176.300 -0.093 0.000 1.134 145 R CA 1.402 57.465 56.100 -0.062 0.000 0.952 145 R CB -0.291 30.025 30.300 0.027 0.000 0.850 145 R HN 0.221 nan 8.270 nan 0.000 0.433 146 A N 1.379 123.993 122.820 -0.343 0.000 1.908 146 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 146 A C 2.017 179.493 177.584 -0.180 0.000 1.181 146 A CA 1.776 53.426 52.037 -0.644 0.000 0.627 146 A CB -0.387 17.908 19.000 -1.174 0.000 0.818 146 A HN 0.356 nan 8.150 nan 0.000 0.445 147 K N -0.721 119.619 120.400 -0.099 0.000 2.063 147 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 147 K C 2.347 178.954 176.600 0.013 0.000 1.048 147 K CA 1.586 57.888 56.287 0.025 0.000 0.928 147 K CB -0.213 32.282 32.500 -0.008 0.000 0.713 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.419 120.888 120.500 -0.051 0.000 2.073 148 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 148 R C 2.348 178.704 176.300 0.093 0.000 1.134 148 R CA 1.377 57.414 56.100 -0.106 0.000 0.952 148 R CB -0.455 29.621 30.300 -0.372 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.401 121.431 119.914 0.192 0.000 2.358 149 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 149 V C 2.283 178.513 176.094 0.227 0.000 1.047 149 V CA 1.623 64.063 62.300 0.234 0.000 1.035 149 V CB -0.381 31.699 31.823 0.428 0.000 0.658 149 V HN 0.283 nan 8.190 nan 0.000 0.452 150 I N 0.046 120.816 120.570 0.333 0.000 2.226 150 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 150 I C 2.506 178.761 176.117 0.231 0.000 1.100 150 I CA 1.848 63.372 61.300 0.373 0.000 1.374 150 I CB -0.616 37.550 38.000 0.276 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N -0.048 114.581 114.554 0.126 0.000 2.915 151 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 151 T C 1.860 176.567 174.700 0.011 0.000 1.071 151 T CA 1.755 63.893 62.100 0.063 0.000 1.132 151 T CB -0.211 68.676 68.868 0.031 0.000 0.878 151 T HN 0.388 nan 8.240 nan 0.000 0.479 152 T N 1.292 115.839 114.554 -0.011 0.000 2.777 152 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 152 T C 1.570 176.126 174.700 -0.241 0.000 1.040 152 T CA 0.902 62.898 62.100 -0.173 0.000 1.141 152 T CB -0.466 68.272 68.868 -0.216 0.000 0.868 152 T HN 0.385 nan 8.240 nan 0.000 0.444 153 F N 1.024 120.909 119.950 -0.109 0.000 2.186 153 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 153 F C 2.792 178.443 175.800 -0.248 0.000 1.090 153 F CA 0.777 58.682 58.000 -0.158 0.000 1.307 153 F CB -0.068 38.948 39.000 0.027 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N 0.136 120.695 120.500 0.098 0.000 2.066 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 154 R C 2.214 178.424 176.300 -0.151 0.000 1.131 154 R CA 2.065 58.195 56.100 0.050 0.000 0.955 154 R CB -0.407 29.954 30.300 0.101 0.000 0.851 154 R HN 0.346 nan 8.270 nan 0.000 0.432 155 T N -4.401 110.047 114.554 -0.178 0.000 3.040 155 T HA 0.182 4.531 4.350 -0.001 0.000 0.252 155 T C 1.331 175.847 174.700 -0.307 0.000 1.064 155 T CA 0.546 62.528 62.100 -0.197 0.000 1.110 155 T CB 0.571 69.373 68.868 -0.111 0.000 0.921 155 T HN 0.397 nan 8.240 nan 0.000 0.480 156 G N 1.787 110.341 108.800 -0.410 0.000 2.153 156 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.252 156 G C 0.244 174.905 174.900 -0.399 0.000 0.994 156 G CA 0.814 45.645 45.100 -0.448 0.000 0.698 156 G HN 1.241 nan 8.290 nan 0.000 0.521 157 T N -4.768 109.574 114.554 -0.354 0.000 2.888 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.288 157 T C 0.435 174.937 174.700 -0.330 0.000 1.063 157 T CA -0.429 61.495 62.100 -0.294 0.000 1.010 157 T CB 1.402 70.206 68.868 -0.105 0.000 1.214 157 T HN 0.267 nan 8.240 nan 0.000 0.533 158 W N 0.101 121.400 121.300 -0.002 0.000 3.316 158 W HA 0.236 4.896 4.660 -0.001 0.000 0.327 158 W C 0.977 177.558 176.519 0.103 0.000 1.232 158 W CA -0.514 56.863 57.345 0.055 0.000 1.805 158 W CB 0.136 29.609 29.460 0.021 0.000 1.090 158 W HN 0.722 nan 8.180 nan 0.000 0.654 159 D N 0.813 121.338 120.400 0.208 0.000 2.239 159 D HA -0.235 4.404 4.640 -0.001 0.000 0.202 159 D C 2.127 178.497 176.300 0.117 0.000 0.993 159 D CA 1.690 55.773 54.000 0.138 0.000 0.874 159 D CB -0.523 40.316 40.800 0.065 0.000 0.922 159 D HN 0.228 nan 8.370 nan 0.000 0.464 160 A N -0.854 122.041 122.820 0.125 0.000 2.167 160 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 160 A C 1.286 178.760 177.584 -0.184 0.000 1.151 160 A CA 0.624 52.635 52.037 -0.044 0.000 0.735 160 A CB -0.328 18.614 19.000 -0.098 0.000 0.802 160 A HN 0.271 nan 8.150 nan 0.000 0.467 161 Y N -0.767 119.606 120.300 0.123 0.000 2.444 161 Y HA 0.210 4.759 4.550 -0.001 0.000 0.252 161 Y C 0.451 176.383 175.900 0.054 0.000 1.091 161 Y CA -0.352 57.807 58.100 0.099 0.000 1.276 161 Y CB 0.554 39.106 38.460 0.153 0.000 1.170 161 Y HN -0.098 nan 8.280 nan 0.000 0.517 162 K N 1.631 122.143 120.400 0.187 0.000 2.350 162 K HA 0.081 4.400 4.320 -0.001 0.000 0.279 162 K C 0.190 176.824 176.600 0.057 0.000 1.027 162 K CA 0.302 56.652 56.287 0.106 0.000 0.969 162 K CB 0.286 32.846 32.500 0.101 0.000 0.954 162 K HN 0.487 nan 8.250 nan 0.000 0.474 163 N N -0.499 118.223 118.700 0.036 0.000 2.997 163 N HA -0.175 4.564 4.740 -0.001 0.000 0.214 163 N C -0.359 175.157 175.510 0.009 0.000 0.904 163 N CA 0.274 53.333 53.050 0.016 0.000 1.021 163 N CB -1.028 37.465 38.487 0.010 0.000 1.040 163 N HN 0.330 nan 8.380 nan 0.000 0.573 164 L N 0.000 121.235 121.223 0.020 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.014 0.000 0.813 164 L CB 0.000 42.074 42.059 0.025 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502