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 1l27_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKDVYDS 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 0.000 175.833 176.300 -0.778 0.000 1.140 1 M CA 0.000 54.790 55.300 -0.850 0.000 0.988 1 M CB 0.000 31.616 32.600 -1.639 0.000 1.302 2 N N 1.960 120.299 118.700 -0.601 0.000 2.853 2 N HA 0.471 5.211 4.740 -0.001 0.000 0.258 2 N C -0.121 175.263 175.510 -0.210 0.000 1.444 2 N CA -0.836 52.065 53.050 -0.248 0.000 0.837 2 N CB 0.456 38.912 38.487 -0.051 0.000 1.489 2 N HN 0.613 nan 8.380 nan 0.000 0.529 3 I N -0.205 120.319 120.570 -0.076 0.000 2.194 3 I HA -0.090 4.079 4.170 -0.001 0.000 0.246 3 I C 1.179 177.116 176.117 -0.301 0.000 1.093 3 I CA 1.487 62.669 61.300 -0.196 0.000 1.355 3 I CB -0.565 37.272 38.000 -0.273 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.811 120.668 119.950 -0.156 0.000 2.102 4 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 4 F C 2.527 178.349 175.800 0.038 0.000 1.105 4 F CA 1.823 59.757 58.000 -0.109 0.000 1.239 4 F CB -0.782 38.121 39.000 -0.163 0.000 0.991 4 F HN 0.104 nan 8.300 nan 0.000 0.474 5 E N -0.128 120.125 120.200 0.088 0.000 2.077 5 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 5 E C 2.224 178.766 176.600 -0.097 0.000 0.989 5 E CA 1.283 57.671 56.400 -0.019 0.000 0.800 5 E CB -0.270 29.342 29.700 -0.147 0.000 0.746 5 E HN 0.405 nan 8.360 nan 0.000 0.452 6 M N 0.609 120.064 119.600 -0.240 0.000 2.065 6 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 6 M C 2.116 178.333 176.300 -0.139 0.000 1.069 6 M CA 1.574 56.656 55.300 -0.365 0.000 1.110 6 M CB -0.029 32.317 32.600 -0.424 0.000 1.328 6 M HN 0.124 nan 8.290 nan 0.000 0.405 7 L N -0.402 120.770 121.223 -0.085 0.000 2.141 7 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 7 L C 2.569 179.414 176.870 -0.041 0.000 1.094 7 L CA 0.963 55.760 54.840 -0.072 0.000 0.763 7 L CB -0.572 41.368 42.059 -0.200 0.000 0.908 7 L HN 0.327 nan 8.230 nan 0.000 0.437 8 R N 0.802 121.322 120.500 0.032 0.000 2.115 8 R HA -0.119 4.220 4.340 -0.001 0.000 0.230 8 R C 1.999 178.290 176.300 -0.015 0.000 1.111 8 R CA 1.510 57.582 56.100 -0.047 0.000 0.976 8 R CB -0.426 29.899 30.300 0.043 0.000 0.870 8 R HN 0.269 nan 8.270 nan 0.000 0.445 9 I N 0.398 120.991 120.570 0.040 0.000 2.286 9 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 9 I C 1.395 177.569 176.117 0.095 0.000 1.104 9 I CA 1.449 62.801 61.300 0.088 0.000 1.397 9 I CB -0.237 37.876 38.000 0.187 0.000 1.072 9 I HN 0.181 nan 8.210 nan 0.000 0.417 10 D N 0.360 120.836 120.400 0.127 0.000 2.183 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.203 10 D C 2.076 178.425 176.300 0.083 0.000 0.969 10 D CA 1.060 55.137 54.000 0.128 0.000 0.842 10 D CB -0.019 40.889 40.800 0.181 0.000 0.957 10 D HN 0.340 nan 8.370 nan 0.000 0.484 11 E N -0.056 120.172 120.200 0.045 0.000 2.307 11 E HA 0.229 4.579 4.350 -0.001 0.000 0.195 11 E C 1.353 177.959 176.600 0.010 0.000 0.975 11 E CA 0.519 56.956 56.400 0.062 0.000 0.878 11 E CB 0.760 30.500 29.700 0.066 0.000 0.845 11 E HN 0.188 nan 8.360 nan 0.000 0.488 12 G N 1.505 110.281 108.800 -0.039 0.000 2.760 12 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.246 12 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.246 12 G C -1.090 173.756 174.900 -0.090 0.000 1.359 12 G CA -0.190 44.868 45.100 -0.070 0.000 0.861 12 G HN 0.161 nan 8.290 nan 0.000 0.541 13 L N -0.032 121.137 121.223 -0.090 0.000 2.406 13 L HA 0.881 5.220 4.340 -0.001 0.000 0.272 13 L C -0.088 176.741 176.870 -0.067 0.000 0.980 13 L CA -0.719 54.081 54.840 -0.066 0.000 0.831 13 L CB 1.676 43.703 42.059 -0.054 0.000 1.253 13 L HN 0.775 nan 8.230 nan 0.000 0.406 14 R N 5.629 126.116 120.500 -0.023 0.000 2.532 14 R HA 0.460 4.799 4.340 -0.001 0.000 0.297 14 R C -0.046 176.310 176.300 0.093 0.000 0.984 14 R CA -0.655 55.434 56.100 -0.018 0.000 0.884 14 R CB 1.832 32.019 30.300 -0.189 0.000 1.182 14 R HN 0.738 nan 8.270 nan 0.000 0.442 15 L N 1.399 122.661 121.223 0.064 0.000 2.591 15 L HA 0.174 4.513 4.340 -0.001 0.000 0.228 15 L C 0.480 177.401 176.870 0.086 0.000 1.133 15 L CA 0.481 55.363 54.840 0.070 0.000 0.880 15 L CB -0.164 41.919 42.059 0.039 0.000 1.033 15 L HN 0.303 nan 8.230 nan 0.000 0.450 16 K N 0.640 121.112 120.400 0.119 0.000 2.318 16 K HA 0.455 4.774 4.320 -0.001 0.000 0.249 16 K C -0.272 176.446 176.600 0.196 0.000 0.942 16 K CA -0.613 55.746 56.287 0.121 0.000 0.808 16 K CB 1.563 34.119 32.500 0.093 0.000 1.189 16 K HN -0.134 nan 8.250 nan 0.000 0.428 17 I N 5.034 125.689 120.570 0.141 0.000 2.919 17 I HA -0.055 4.114 4.170 -0.001 0.000 0.303 17 I C -0.142 176.126 176.117 0.251 0.000 1.221 17 I CA 0.649 62.033 61.300 0.141 0.000 1.444 17 I CB -0.187 37.842 38.000 0.047 0.000 1.331 17 I HN 0.646 nan 8.210 nan 0.000 0.572 18 Y N 4.278 124.680 120.300 0.170 0.000 2.644 18 Y HA 0.639 5.189 4.550 -0.001 0.000 0.338 18 Y C -1.225 174.771 175.900 0.161 0.000 1.119 18 Y CA -1.567 56.623 58.100 0.150 0.000 1.060 18 Y CB 0.995 39.507 38.460 0.087 0.000 1.294 18 Y HN 0.268 nan 8.280 nan 0.000 0.472 19 K N 2.272 122.782 120.400 0.184 0.000 2.159 19 K HA 0.215 4.534 4.320 -0.001 0.000 0.266 19 K C -0.851 175.814 176.600 0.109 0.000 0.975 19 K CA -0.851 55.422 56.287 -0.023 0.000 0.865 19 K CB 1.155 33.591 32.500 -0.106 0.000 1.087 19 K HN 0.837 nan 8.250 nan 0.000 0.446 20 D N 0.664 121.055 120.400 -0.015 0.000 2.398 20 D HA -0.068 4.571 4.640 -0.001 0.000 0.264 20 D C 1.135 177.459 176.300 0.040 0.000 1.263 20 D CA -0.150 53.913 54.000 0.104 0.000 1.037 20 D CB 0.080 40.926 40.800 0.077 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.551 21 T N -2.807 111.777 114.554 0.050 0.000 2.881 21 T HA -0.137 4.212 4.350 -0.001 0.000 0.270 21 T C 1.137 175.786 174.700 -0.085 0.000 1.068 21 T CA 0.922 63.022 62.100 -0.000 0.000 1.131 21 T CB -0.262 68.620 68.868 0.022 0.000 0.871 21 T HN 0.402 nan 8.240 nan 0.000 0.479 22 E N 1.056 121.157 120.200 -0.164 0.000 2.489 22 E HA 0.219 4.568 4.350 -0.001 0.000 0.193 22 E C 1.624 177.870 176.600 -0.591 0.000 1.057 22 E CA 0.575 56.750 56.400 -0.376 0.000 0.866 22 E CB -0.040 29.356 29.700 -0.507 0.000 0.916 22 E HN 0.778 nan 8.360 nan 0.000 0.500 23 G N 1.043 109.601 108.800 -0.403 0.000 2.141 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 23 G C -0.074 174.601 174.900 -0.375 0.000 0.982 23 G CA 0.000 44.886 45.100 -0.358 0.000 0.662 23 G HN 0.298 nan 8.290 nan 0.000 0.527 24 Y N -0.761 119.428 120.300 -0.185 0.000 2.335 24 Y HA 0.568 5.117 4.550 -0.002 0.000 0.323 24 Y C 0.964 176.710 175.900 -0.256 0.000 1.224 24 Y CA -1.421 56.544 58.100 -0.226 0.000 1.241 24 Y CB 0.835 39.227 38.460 -0.114 0.000 1.235 24 Y HN 0.146 nan 8.280 nan 0.000 0.492 25 Y N 1.695 122.043 120.300 0.080 0.000 2.569 25 Y HA 0.138 4.687 4.550 -0.002 0.000 0.332 25 Y C 0.369 176.181 175.900 -0.147 0.000 1.120 25 Y CA 0.241 58.307 58.100 -0.057 0.000 1.416 25 Y CB 0.411 38.857 38.460 -0.023 0.000 1.210 25 Y HN 0.531 nan 8.280 nan 0.000 0.528 26 T N 4.829 119.274 114.554 -0.182 0.000 2.883 26 T HA 0.685 5.035 4.350 -0.001 0.000 0.296 26 T C -1.260 173.220 174.700 -0.366 0.000 1.117 26 T CA -0.737 61.147 62.100 -0.360 0.000 1.006 26 T CB 2.195 70.664 68.868 -0.664 0.000 1.191 26 T HN 0.525 nan 8.240 nan 0.000 0.508 27 I N -0.447 120.089 120.570 -0.057 0.000 3.093 27 I HA 0.578 4.747 4.170 -0.001 0.000 0.308 27 I C 0.510 176.791 176.117 0.273 0.000 1.303 27 I CA 0.338 61.736 61.300 0.164 0.000 0.975 27 I CB 1.630 39.707 38.000 0.128 0.000 1.286 27 I HN 0.932 nan 8.210 nan 0.000 0.459 28 G N 4.483 113.441 108.800 0.264 0.000 2.531 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.274 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.274 28 G C -0.148 174.842 174.900 0.150 0.000 1.159 28 G CA 0.311 45.513 45.100 0.169 0.000 0.969 28 G HN 0.750 nan 8.290 nan 0.000 0.554 29 I N 2.702 123.308 120.570 0.060 0.000 2.325 29 I HA 0.482 4.651 4.170 -0.001 0.000 0.285 29 I C 1.417 177.628 176.117 0.157 0.000 1.128 29 I CA 0.937 62.184 61.300 -0.088 0.000 1.261 29 I CB 0.271 37.869 38.000 -0.670 0.000 1.529 29 I HN 1.822 nan 8.210 nan 0.000 0.557 30 G N 2.692 111.660 108.800 0.279 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G C 0.203 175.234 174.900 0.219 0.000 1.025 30 G CA 0.026 45.327 45.100 0.336 0.000 0.769 30 G HN 0.736 nan 8.290 nan 0.000 0.507 31 H N -0.260 118.886 119.070 0.127 0.000 3.004 31 H HA 0.508 5.063 4.556 -0.001 0.000 0.267 31 H C 0.782 176.102 175.328 -0.013 0.000 1.165 31 H CA -0.814 55.260 56.048 0.044 0.000 1.450 31 H CB 0.245 30.053 29.762 0.077 0.000 1.488 31 H HN 0.369 nan 8.280 nan 0.000 0.478 32 L N 5.466 126.448 121.223 -0.403 0.000 2.559 32 L HA 0.003 4.342 4.340 -0.001 0.000 0.274 32 L C -0.108 176.584 176.870 -0.296 0.000 1.205 32 L CA 0.588 55.260 54.840 -0.280 0.000 0.907 32 L CB 0.231 42.146 42.059 -0.240 0.000 1.153 32 L HN 0.852 nan 8.230 nan 0.000 0.490 33 L N 3.013 124.178 121.223 -0.096 0.000 2.200 33 L HA 0.247 4.586 4.340 -0.001 0.000 0.200 33 L C 0.843 177.688 176.870 -0.041 0.000 1.072 33 L CA 0.786 55.616 54.840 -0.017 0.000 0.787 33 L CB -0.090 42.002 42.059 0.054 0.000 0.957 33 L HN 0.793 nan 8.230 nan 0.000 0.459 34 T N -1.753 112.781 114.554 -0.034 0.000 2.885 34 T HA 0.218 4.567 4.350 -0.001 0.000 0.322 34 T C -0.324 174.287 174.700 -0.149 0.000 1.387 34 T CA -0.656 61.405 62.100 -0.065 0.000 1.041 34 T CB 1.592 70.464 68.868 0.007 0.000 1.287 34 T HN -0.007 nan 8.240 nan 0.000 0.491 35 K N 1.325 121.549 120.400 -0.294 0.000 2.444 35 K HA 0.167 4.487 4.320 -0.001 0.000 0.193 35 K C 0.943 177.464 176.600 -0.132 0.000 1.024 35 K CA -0.066 55.883 56.287 -0.564 0.000 1.077 35 K CB 0.302 32.370 32.500 -0.720 0.000 0.833 35 K HN 0.511 nan 8.250 nan 0.000 0.517 36 S N 1.738 117.432 115.700 -0.010 0.000 2.576 36 S HA 0.130 4.599 4.470 -0.001 0.000 0.276 36 S C -1.796 172.919 174.600 0.192 0.000 1.339 36 S CA -1.333 56.911 58.200 0.075 0.000 1.039 36 S CB 0.851 64.081 63.200 0.051 0.000 0.902 36 S HN -0.082 nan 8.310 nan 0.000 0.516 37 P HA 0.093 nan 4.420 nan 0.000 0.241 37 P C 0.129 177.615 177.300 0.309 0.000 1.191 37 P CA 0.262 63.485 63.100 0.205 0.000 0.771 37 P CB -0.037 31.732 31.700 0.116 0.000 0.929 38 S N 0.471 116.301 115.700 0.216 0.000 2.465 38 S HA 0.176 4.646 4.470 -0.001 0.000 0.279 38 S C 1.037 175.622 174.600 -0.025 0.000 1.201 38 S CA -0.701 57.569 58.200 0.116 0.000 1.053 38 S CB 0.064 63.291 63.200 0.045 0.000 0.953 38 S HN -0.106 nan 8.310 nan 0.000 0.488 39 L N 5.970 127.104 121.223 -0.148 0.000 2.265 39 L HA 0.004 4.343 4.340 -0.001 0.000 0.215 39 L C 1.768 178.446 176.870 -0.319 0.000 1.117 39 L CA 1.738 56.249 54.840 -0.547 0.000 0.782 39 L CB -0.579 41.299 42.059 -0.302 0.000 0.914 39 L HN 0.655 nan 8.230 nan 0.000 0.441 40 N N 0.089 118.698 118.700 -0.152 0.000 2.171 40 N HA -0.048 4.691 4.740 -0.001 0.000 0.184 40 N C 1.858 177.314 175.510 -0.089 0.000 1.021 40 N CA 1.404 54.395 53.050 -0.098 0.000 0.854 40 N CB -0.284 38.174 38.487 -0.049 0.000 0.994 40 N HN 0.498 nan 8.380 nan 0.000 0.426 41 A N 1.058 123.835 122.820 -0.072 0.000 1.940 41 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 41 A C 2.328 179.869 177.584 -0.072 0.000 1.176 41 A CA 1.919 53.928 52.037 -0.047 0.000 0.631 41 A CB -0.640 18.354 19.000 -0.011 0.000 0.814 41 A HN 0.328 nan 8.150 nan 0.000 0.446 42 A N -0.325 122.402 122.820 -0.154 0.000 1.898 42 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 42 A C 2.085 179.590 177.584 -0.132 0.000 1.181 42 A CA 1.762 53.693 52.037 -0.177 0.000 0.620 42 A CB -0.370 18.360 19.000 -0.450 0.000 0.819 42 A HN 0.501 nan 8.150 nan 0.000 0.442 43 K N -0.326 119.984 120.400 -0.149 0.000 2.148 43 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 43 K C 2.366 178.934 176.600 -0.053 0.000 1.050 43 K CA 1.235 57.466 56.287 -0.092 0.000 0.942 43 K CB -0.123 32.324 32.500 -0.089 0.000 0.724 43 K HN 0.456 nan 8.250 nan 0.000 0.446 44 S N 0.661 116.331 115.700 -0.050 0.000 2.371 44 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 44 S C 1.761 176.350 174.600 -0.018 0.000 1.029 44 S CA 0.961 59.143 58.200 -0.030 0.000 0.978 44 S CB -0.043 63.140 63.200 -0.028 0.000 0.833 44 S HN 0.176 nan 8.310 nan 0.000 0.466 45 E N 1.046 121.236 120.200 -0.016 0.000 2.077 45 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 45 E C 2.068 178.678 176.600 0.016 0.000 0.989 45 E CA 0.844 57.247 56.400 0.004 0.000 0.800 45 E CB -0.639 29.067 29.700 0.009 0.000 0.746 45 E HN 0.478 nan 8.360 nan 0.000 0.452 46 L N 1.870 123.097 121.223 0.006 0.000 2.012 46 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 46 L C 1.566 178.434 176.870 -0.003 0.000 1.073 46 L CA 1.970 56.815 54.840 0.009 0.000 0.748 46 L CB -0.511 41.547 42.059 -0.001 0.000 0.891 46 L HN -0.078 nan 8.230 nan 0.000 0.431 47 D N -0.435 119.960 120.400 -0.008 0.000 2.144 47 D HA -0.220 4.419 4.640 -0.001 0.000 0.199 47 D C 2.127 178.423 176.300 -0.006 0.000 0.984 47 D CA 1.359 55.354 54.000 -0.009 0.000 0.834 47 D CB -0.077 40.716 40.800 -0.011 0.000 0.955 47 D HN 0.447 nan 8.370 nan 0.000 0.465 48 K N 0.690 121.088 120.400 -0.003 0.000 2.097 48 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 48 K C 1.942 178.543 176.600 0.001 0.000 1.050 48 K CA 1.251 57.538 56.287 0.000 0.000 0.938 48 K CB 0.013 32.515 32.500 0.003 0.000 0.718 48 K HN 0.014 nan 8.250 nan 0.000 0.442 49 A N 0.962 123.783 122.820 0.001 0.000 1.929 49 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 49 A C 1.919 179.484 177.584 -0.032 0.000 1.176 49 A CA 1.031 53.060 52.037 -0.013 0.000 0.628 49 A CB -0.221 18.769 19.000 -0.017 0.000 0.816 49 A HN 0.303 nan 8.150 nan 0.000 0.444 50 I N -1.656 118.898 120.570 -0.026 0.000 3.035 50 I HA 0.133 4.302 4.170 -0.001 0.000 0.271 50 I C 1.803 177.913 176.117 -0.013 0.000 1.190 50 I CA 1.340 62.626 61.300 -0.023 0.000 1.472 50 I CB -1.292 36.696 38.000 -0.019 0.000 1.116 50 I HN 0.511 nan 8.210 nan 0.000 0.443 51 G N 2.684 111.478 108.800 -0.009 0.000 2.132 51 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.234 51 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.234 51 G C 0.401 175.298 174.900 -0.005 0.000 0.989 51 G CA 0.460 45.556 45.100 -0.006 0.000 0.676 51 G HN 0.585 nan 8.290 nan 0.000 0.522 52 R N -1.767 118.729 120.500 -0.006 0.000 2.766 52 R HA 0.576 4.915 4.340 -0.001 0.000 0.270 52 R C -1.226 175.071 176.300 -0.005 0.000 1.035 52 R CA -0.983 55.114 56.100 -0.005 0.000 0.911 52 R CB 0.298 30.595 30.300 -0.004 0.000 1.243 52 R HN -0.011 nan 8.270 nan 0.000 0.460 53 N N 0.067 118.764 118.700 -0.005 0.000 2.402 53 N HA 0.203 4.943 4.740 -0.001 0.000 0.252 53 N C -0.226 175.281 175.510 -0.005 0.000 1.118 53 N CA -0.279 52.768 53.050 -0.006 0.000 0.945 53 N CB 0.770 39.253 38.487 -0.005 0.000 1.147 53 N HN 0.520 nan 8.380 nan 0.000 0.495 54 C N 1.362 120.658 119.300 -0.006 0.000 2.611 54 C HA 0.235 4.695 4.460 -0.001 0.000 0.282 54 C C 1.073 176.062 174.990 -0.002 0.000 1.321 54 C CA -0.325 58.691 59.018 -0.003 0.000 1.747 54 C CB -1.376 26.363 27.740 -0.001 0.000 2.124 54 C HN 0.953 nan 8.230 nan 0.000 0.531 55 N N -0.000 118.695 118.700 -0.008 0.000 2.758 55 N HA -0.122 4.618 4.740 -0.001 0.000 0.248 55 N C 0.705 176.211 175.510 -0.007 0.000 1.076 55 N CA 1.375 54.419 53.050 -0.009 0.000 0.696 55 N CB -1.311 37.174 38.487 -0.004 0.000 0.979 55 N HN 0.922 nan 8.380 nan 0.000 0.550 56 G N -2.662 106.131 108.800 -0.011 0.000 2.189 56 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.267 56 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.267 56 G C -0.006 174.906 174.900 0.019 0.000 0.975 56 G CA 0.551 45.648 45.100 -0.004 0.000 0.644 56 G HN 0.989 nan 8.290 nan 0.000 0.537 57 V N 1.449 121.374 119.914 0.018 0.000 2.789 57 V HA 0.808 4.927 4.120 -0.001 0.000 0.311 57 V C 0.341 176.449 176.094 0.023 0.000 1.073 57 V CA -0.376 61.941 62.300 0.027 0.000 0.921 57 V CB 2.072 33.908 31.823 0.023 0.000 1.009 57 V HN 0.790 nan 8.190 nan 0.000 0.426 58 I N 0.533 121.121 120.570 0.031 0.000 3.145 58 I HA 0.882 5.051 4.170 -0.001 0.000 0.313 58 I C 0.126 176.258 176.117 0.025 0.000 1.122 58 I CA -0.602 60.712 61.300 0.024 0.000 0.987 58 I CB 2.567 40.582 38.000 0.025 0.000 1.236 58 I HN 0.673 nan 8.210 nan 0.000 0.453 59 T N -0.798 113.767 114.554 0.019 0.000 2.881 59 T HA 0.324 4.673 4.350 -0.001 0.000 0.278 59 T C 0.779 175.493 174.700 0.022 0.000 0.982 59 T CA -0.466 61.645 62.100 0.018 0.000 0.989 59 T CB 1.765 70.641 68.868 0.012 0.000 1.058 59 T HN 0.888 nan 8.240 nan 0.000 0.529 60 K N 0.380 120.792 120.400 0.020 0.000 2.032 60 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 60 K C 1.678 178.296 176.600 0.031 0.000 1.048 60 K CA 2.204 58.505 56.287 0.023 0.000 0.927 60 K CB -0.505 32.005 32.500 0.017 0.000 0.712 60 K HN 0.721 nan 8.250 nan 0.000 0.441 61 D N 0.193 120.607 120.400 0.023 0.000 2.116 61 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 61 D C 1.666 177.984 176.300 0.030 0.000 0.998 61 D CA 1.643 55.657 54.000 0.023 0.000 0.836 61 D CB 0.087 40.894 40.800 0.012 0.000 0.951 61 D HN 0.348 nan 8.370 nan 0.000 0.449 62 E N -0.022 120.193 120.200 0.024 0.000 2.106 62 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 62 E C 2.106 178.726 176.600 0.033 0.000 0.984 62 E CA 0.810 57.222 56.400 0.020 0.000 0.806 62 E CB -0.059 29.648 29.700 0.010 0.000 0.750 62 E HN 0.265 nan 8.360 nan 0.000 0.458 63 A N 1.345 124.194 122.820 0.048 0.000 1.902 63 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 63 A C 1.920 179.584 177.584 0.133 0.000 1.181 63 A CA 1.443 53.523 52.037 0.072 0.000 0.623 63 A CB -0.349 18.686 19.000 0.059 0.000 0.818 63 A HN 0.134 nan 8.150 nan 0.000 0.443 64 E N -0.611 119.669 120.200 0.134 0.000 2.150 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 64 E C 2.049 178.766 176.600 0.194 0.000 0.985 64 E CA 1.238 57.763 56.400 0.208 0.000 0.814 64 E CB -0.061 29.717 29.700 0.131 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 K N 0.994 121.461 120.400 0.112 0.000 2.026 65 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 65 K C 2.052 178.717 176.600 0.108 0.000 1.048 65 K CA 0.994 57.331 56.287 0.082 0.000 0.929 65 K CB -0.075 32.447 32.500 0.037 0.000 0.713 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.308 121.583 121.223 0.087 0.000 2.042 66 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 66 L C 2.455 179.493 176.870 0.281 0.000 1.076 66 L CA 1.551 56.428 54.840 0.061 0.000 0.749 66 L CB -0.520 41.469 42.059 -0.117 0.000 0.893 66 L HN 0.281 nan 8.230 nan 0.000 0.432 67 F N 1.008 121.060 119.950 0.171 0.000 2.102 67 F HA -0.275 4.251 4.527 -0.001 0.000 0.298 67 F C 2.262 178.262 175.800 0.333 0.000 1.105 67 F CA 1.732 59.902 58.000 0.285 0.000 1.239 67 F CB -0.078 39.079 39.000 0.260 0.000 0.991 67 F HN 0.151 nan 8.300 nan 0.000 0.474 68 N N -0.072 118.793 118.700 0.276 0.000 2.069 68 N HA -0.264 4.475 4.740 -0.001 0.000 0.191 68 N C 1.667 177.275 175.510 0.164 0.000 1.031 68 N CA 1.758 54.919 53.050 0.185 0.000 0.852 68 N CB -0.231 38.301 38.487 0.075 0.000 1.018 68 N HN 0.451 nan 8.380 nan 0.000 0.423 69 Q N 0.397 120.288 119.800 0.153 0.000 2.096 69 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 69 Q C 1.127 177.215 176.000 0.147 0.000 0.982 69 Q CA 1.209 57.086 55.803 0.123 0.000 0.850 69 Q CB 0.014 28.811 28.738 0.099 0.000 0.901 69 Q HN 0.414 nan 8.270 nan 0.000 0.422 70 D N -0.090 120.451 120.400 0.234 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 70 D C 1.988 178.437 176.300 0.248 0.000 0.978 70 D CA 0.868 55.015 54.000 0.245 0.000 0.833 70 D CB -0.130 40.863 40.800 0.320 0.000 0.961 70 D HN 0.058 nan 8.370 nan 0.000 0.470 71 V N 1.003 121.040 119.914 0.206 0.000 2.307 71 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 71 V C 2.137 178.235 176.094 0.007 0.000 1.045 71 V CA 1.824 64.125 62.300 0.002 0.000 1.024 71 V CB -0.497 31.012 31.823 -0.523 0.000 0.651 71 V HN 0.084 nan 8.190 nan 0.000 0.449 72 D N 0.319 120.746 120.400 0.045 0.000 2.106 72 D HA -0.200 4.439 4.640 -0.001 0.000 0.191 72 D C 2.120 178.432 176.300 0.021 0.000 0.997 72 D CA 1.751 55.775 54.000 0.039 0.000 0.834 72 D CB -0.188 40.647 40.800 0.058 0.000 0.956 72 D HN 0.374 nan 8.370 nan 0.000 0.448 73 A N 0.299 123.141 122.820 0.037 0.000 1.933 73 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 73 A C 2.341 179.925 177.584 0.001 0.000 1.175 73 A CA 2.192 54.239 52.037 0.016 0.000 0.628 73 A CB -1.070 17.944 19.000 0.022 0.000 0.814 73 A HN 0.342 nan 8.150 nan 0.000 0.444 74 A N -0.413 122.423 122.820 0.027 0.000 1.865 74 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 74 A C 2.243 179.808 177.584 -0.032 0.000 1.191 74 A CA 1.936 53.988 52.037 0.025 0.000 0.623 74 A CB -1.128 17.943 19.000 0.118 0.000 0.826 74 A HN 0.426 nan 8.150 nan 0.000 0.444 75 V N 0.043 119.928 119.914 -0.049 0.000 2.255 75 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 75 V C 2.659 178.662 176.094 -0.151 0.000 1.051 75 V CA 2.429 64.654 62.300 -0.125 0.000 1.018 75 V CB -0.883 30.887 31.823 -0.090 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N -0.016 120.433 120.500 -0.085 0.000 2.096 76 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 76 R C 2.456 178.712 176.300 -0.074 0.000 1.127 76 R CA 1.431 57.489 56.100 -0.071 0.000 0.968 76 R CB -0.789 29.490 30.300 -0.036 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.440 77 G N 0.982 109.742 108.800 -0.066 0.000 2.402 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G C 1.430 176.284 174.900 -0.078 0.000 1.162 77 G CA 0.470 45.535 45.100 -0.058 0.000 0.777 77 G HN 0.159 nan 8.290 nan 0.000 0.539 78 I N 0.496 120.996 120.570 -0.117 0.000 2.208 78 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 78 I C 2.561 178.585 176.117 -0.155 0.000 1.097 78 I CA 0.828 62.039 61.300 -0.148 0.000 1.363 78 I CB -0.131 37.706 38.000 -0.272 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.413 79 L N -0.165 120.945 121.223 -0.188 0.000 2.275 79 L HA -0.113 4.227 4.340 -0.001 0.000 0.215 79 L C 2.379 179.206 176.870 -0.072 0.000 1.119 79 L CA 0.958 55.712 54.840 -0.143 0.000 0.790 79 L CB -0.458 41.514 42.059 -0.144 0.000 0.919 79 L HN 0.170 nan 8.230 nan 0.000 0.443 80 R N -0.702 119.760 120.500 -0.063 0.000 2.280 80 R HA 0.070 4.409 4.340 -0.001 0.000 0.195 80 R C 0.613 176.896 176.300 -0.028 0.000 0.935 80 R CA -0.096 55.982 56.100 -0.038 0.000 1.033 80 R CB 0.121 30.401 30.300 -0.033 0.000 0.964 80 R HN 0.185 nan 8.270 nan 0.000 0.489 81 N N 0.709 119.389 118.700 -0.032 0.000 2.422 81 N HA 0.118 4.857 4.740 -0.001 0.000 0.266 81 N C 0.506 176.010 175.510 -0.009 0.000 1.007 81 N CA 0.083 53.122 53.050 -0.019 0.000 0.941 81 N CB 1.708 40.183 38.487 -0.020 0.000 1.115 81 N HN 0.004 nan 8.380 nan 0.000 0.492 82 A N 5.760 128.578 122.820 -0.002 0.000 1.869 82 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 82 A C 1.915 179.506 177.584 0.013 0.000 1.203 82 A CA 1.785 53.825 52.037 0.005 0.000 0.638 82 A CB -0.455 18.547 19.000 0.004 0.000 0.831 82 A HN 0.856 nan 8.150 nan 0.000 0.450 83 K N -0.203 120.205 120.400 0.013 0.000 2.032 83 K HA -0.111 4.208 4.320 -0.001 0.000 0.209 83 K C 2.018 178.635 176.600 0.028 0.000 1.048 83 K CA 1.575 57.873 56.287 0.019 0.000 0.927 83 K CB -0.687 31.823 32.500 0.018 0.000 0.712 83 K HN 0.506 nan 8.250 nan 0.000 0.441 84 L N 1.470 122.707 121.223 0.023 0.000 1.994 84 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 84 L C 2.895 179.805 176.870 0.067 0.000 1.071 84 L CA 1.471 56.333 54.840 0.036 0.000 0.745 84 L CB -0.580 41.483 42.059 0.008 0.000 0.892 84 L HN 0.247 nan 8.230 nan 0.000 0.431 85 K N 0.147 120.570 120.400 0.038 0.000 2.074 85 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 85 K C 1.727 178.392 176.600 0.108 0.000 1.048 85 K CA 2.001 58.322 56.287 0.057 0.000 0.926 85 K CB -0.043 32.467 32.500 0.017 0.000 0.713 85 K HN 0.248 nan 8.250 nan 0.000 0.444 86 D N 0.043 120.486 120.400 0.073 0.000 2.117 86 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 86 D C 1.947 178.299 176.300 0.087 0.000 0.987 86 D CA 1.172 55.213 54.000 0.069 0.000 0.829 86 D CB -0.127 40.697 40.800 0.041 0.000 0.961 86 D HN 0.072 nan 8.370 nan 0.000 0.460 87 V N 0.433 120.404 119.914 0.096 0.000 2.307 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.204 178.389 176.094 0.152 0.000 1.045 87 V CA 1.376 63.738 62.300 0.104 0.000 1.024 87 V CB -0.810 31.066 31.823 0.088 0.000 0.651 87 V HN 0.161 nan 8.190 nan 0.000 0.449 88 Y N 1.589 121.919 120.300 0.051 0.000 2.081 88 Y HA -0.314 4.235 4.550 -0.003 0.000 0.280 88 Y C 2.453 178.384 175.900 0.051 0.000 1.163 88 Y CA 2.269 60.402 58.100 0.054 0.000 1.135 88 Y CB -0.297 38.186 38.460 0.037 0.000 0.970 88 Y HN 0.304 nan 8.280 nan 0.000 0.498 89 D N -0.857 119.682 120.400 0.232 0.000 2.218 89 D HA -0.161 4.478 4.640 -0.001 0.000 0.204 89 D C 2.341 178.668 176.300 0.046 0.000 0.976 89 D CA 1.557 55.633 54.000 0.126 0.000 0.853 89 D CB -0.451 40.424 40.800 0.124 0.000 0.939 89 D HN 0.494 nan 8.370 nan 0.000 0.481 90 S N -0.633 115.099 115.700 0.053 0.000 2.489 90 S HA 0.023 4.492 4.470 -0.001 0.000 0.228 90 S C 1.026 175.659 174.600 0.055 0.000 0.995 90 S CA -0.104 58.126 58.200 0.049 0.000 0.934 90 S CB -0.090 63.142 63.200 0.054 0.000 0.771 90 S HN 0.090 nan 8.310 nan 0.000 0.522 91 L N 2.894 124.125 121.223 0.013 0.000 2.399 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.265 91 L C 0.596 177.428 176.870 -0.064 0.000 1.089 91 L CA -0.956 53.895 54.840 0.018 0.000 0.802 91 L CB 0.544 42.590 42.059 -0.021 0.000 1.180 91 L HN 0.381 nan 8.230 nan 0.000 0.454 92 D N 0.982 121.350 120.400 -0.054 0.000 2.384 92 D HA 0.058 4.697 4.640 -0.001 0.000 0.244 92 D C 0.770 176.972 176.300 -0.163 0.000 1.251 92 D CA -0.074 53.868 54.000 -0.097 0.000 0.961 92 D CB 1.338 42.079 40.800 -0.099 0.000 1.116 92 D HN 0.577 nan 8.370 nan 0.000 0.484 93 A N 0.764 123.503 122.820 -0.136 0.000 1.908 93 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 93 A C 2.410 179.889 177.584 -0.176 0.000 1.181 93 A CA 1.696 53.658 52.037 -0.126 0.000 0.627 93 A CB -0.946 18.027 19.000 -0.044 0.000 0.818 93 A HN 0.452 nan 8.150 nan 0.000 0.445 94 V N 0.021 119.772 119.914 -0.272 0.000 2.295 94 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 94 V C 2.601 178.376 176.094 -0.531 0.000 1.049 94 V CA 2.219 64.199 62.300 -0.534 0.000 1.024 94 V CB -0.860 30.505 31.823 -0.763 0.000 0.648 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.248 120.007 120.500 -0.409 0.000 2.120 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 95 R C 2.511 178.679 176.300 -0.221 0.000 1.123 95 R CA 1.255 57.163 56.100 -0.322 0.000 0.975 95 R CB -0.362 29.823 30.300 -0.192 0.000 0.866 95 R HN 0.482 nan 8.270 nan 0.000 0.446 96 R N -0.018 120.341 120.500 -0.235 0.000 2.091 96 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 96 R C 2.410 178.658 176.300 -0.086 0.000 1.136 96 R CA 1.620 57.574 56.100 -0.243 0.000 0.959 96 R CB -0.472 29.537 30.300 -0.486 0.000 0.856 96 R HN 0.258 nan 8.270 nan 0.000 0.437 97 C N -0.064 119.151 119.300 -0.142 0.000 2.413 97 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 97 C C 2.912 177.803 174.990 -0.165 0.000 1.265 97 C CA 0.777 59.742 59.018 -0.089 0.000 1.752 97 C CB -0.981 26.763 27.740 0.006 0.000 1.998 97 C HN 0.611 nan 8.230 nan 0.000 0.489 98 A N -0.095 122.497 122.820 -0.381 0.000 1.902 98 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 98 A C 2.033 179.427 177.584 -0.316 0.000 1.181 98 A CA 1.666 53.342 52.037 -0.602 0.000 0.623 98 A CB -0.605 17.503 19.000 -1.488 0.000 0.818 98 A HN 0.505 nan 8.150 nan 0.000 0.443 99 L N -0.159 121.044 121.223 -0.033 0.000 2.093 99 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 99 L C 2.196 179.137 176.870 0.117 0.000 1.085 99 L CA 1.490 56.468 54.840 0.230 0.000 0.755 99 L CB -0.340 41.917 42.059 0.331 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.417 120.211 120.570 0.097 0.000 2.226 100 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 100 I C 2.359 178.515 176.117 0.065 0.000 1.100 100 I CA 1.297 62.642 61.300 0.076 0.000 1.374 100 I CB -0.627 37.404 38.000 0.053 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.463 120.176 118.700 0.022 0.000 2.069 101 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 101 N C 1.965 177.545 175.510 0.117 0.000 1.031 101 N CA 1.837 54.918 53.050 0.051 0.000 0.852 101 N CB -0.132 38.370 38.487 0.025 0.000 1.018 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N -0.018 119.604 119.600 0.037 0.000 2.080 102 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 102 M C 2.234 178.492 176.300 -0.070 0.000 1.068 102 M CA 1.250 56.486 55.300 -0.106 0.000 1.109 102 M CB -0.275 32.143 32.600 -0.303 0.000 1.342 102 M HN -0.045 nan 8.290 nan 0.000 0.405 103 V N -0.224 119.686 119.914 -0.006 0.000 2.407 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 103 V C 2.103 178.242 176.094 0.075 0.000 1.055 103 V CA 1.832 64.136 62.300 0.008 0.000 1.049 103 V CB -0.790 31.040 31.823 0.012 0.000 0.662 103 V HN 0.377 nan 8.190 nan 0.000 0.455 104 F N 0.510 120.454 119.950 -0.010 0.000 2.134 104 F HA -0.213 4.312 4.527 -0.002 0.000 0.299 104 F C 2.550 178.375 175.800 0.042 0.000 1.097 104 F CA 2.287 60.302 58.000 0.026 0.000 1.264 104 F CB -0.120 38.912 39.000 0.054 0.000 1.001 104 F HN 0.109 nan 8.300 nan 0.000 0.479 105 Q N -0.010 119.968 119.800 0.298 0.000 2.049 105 Q HA -0.171 4.168 4.340 -0.001 0.000 0.198 105 Q C 1.997 178.046 176.000 0.081 0.000 0.971 105 Q CA 1.904 57.837 55.803 0.218 0.000 0.833 105 Q CB -0.070 28.824 28.738 0.261 0.000 0.896 105 Q HN 0.617 nan 8.270 nan 0.000 0.434 106 M N -2.265 117.344 119.600 0.015 0.000 2.313 106 M HA 0.372 4.852 4.480 -0.001 0.000 0.273 106 M C 0.282 176.566 176.300 -0.026 0.000 1.049 106 M CA 0.555 55.850 55.300 -0.008 0.000 1.004 106 M CB 1.314 33.887 32.600 -0.044 0.000 1.461 106 M HN 0.108 nan 8.290 nan 0.000 0.514 107 G N 1.938 110.711 108.800 -0.045 0.000 2.731 107 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G C -0.083 174.793 174.900 -0.040 0.000 1.395 107 G CA 0.094 45.166 45.100 -0.047 0.000 0.870 107 G HN 0.585 nan 8.290 nan 0.000 0.591 108 E N -0.256 119.923 120.200 -0.035 0.000 2.070 108 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 108 E C 2.636 179.228 176.600 -0.013 0.000 1.004 108 E CA 2.167 58.550 56.400 -0.028 0.000 0.805 108 E CB -0.139 29.545 29.700 -0.028 0.000 0.744 108 E HN 0.661 nan 8.360 nan 0.000 0.451 109 T N -0.367 114.184 114.554 -0.006 0.000 2.708 109 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 109 T C 1.739 176.462 174.700 0.037 0.000 1.037 109 T CA 1.204 63.311 62.100 0.012 0.000 1.146 109 T CB -0.688 68.184 68.868 0.008 0.000 0.865 109 T HN 0.394 nan 8.240 nan 0.000 0.435 110 G N 1.089 109.912 108.800 0.038 0.000 2.446 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G C 1.702 176.685 174.900 0.137 0.000 1.168 110 G CA 1.026 46.180 45.100 0.090 0.000 0.771 110 G HN 0.444 nan 8.290 nan 0.000 0.551 111 V N 1.455 121.360 119.914 -0.016 0.000 2.427 111 V HA -0.052 4.067 4.120 -0.001 0.000 0.248 111 V C 3.288 179.405 176.094 0.039 0.000 1.051 111 V CA 1.763 63.981 62.300 -0.136 0.000 1.048 111 V CB -0.732 30.963 31.823 -0.214 0.000 0.666 111 V HN 0.471 nan 8.190 nan 0.000 0.456 112 A N 0.668 123.516 122.820 0.046 0.000 2.076 112 A HA -0.089 4.230 4.320 -0.001 0.000 0.220 112 A C 2.296 179.941 177.584 0.102 0.000 1.160 112 A CA 1.667 53.739 52.037 0.059 0.000 0.653 112 A CB -0.940 18.078 19.000 0.030 0.000 0.801 112 A HN 0.553 nan 8.150 nan 0.000 0.455 113 G N -1.653 107.240 108.800 0.154 0.000 2.598 113 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.215 113 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.215 113 G C 0.653 175.631 174.900 0.130 0.000 1.131 113 G CA 0.081 45.255 45.100 0.124 0.000 0.785 113 G HN 0.498 nan 8.290 nan 0.000 0.539 114 F N 2.137 122.067 119.950 -0.034 0.000 2.783 114 F HA 0.138 4.663 4.527 -0.003 0.000 0.338 114 F C 2.081 177.859 175.800 -0.037 0.000 1.178 114 F CA -0.513 57.465 58.000 -0.036 0.000 1.343 114 F CB -0.276 38.687 39.000 -0.062 0.000 1.496 114 F HN -0.045 nan 8.300 nan 0.000 0.583 115 T N -0.196 114.406 114.554 0.081 0.000 2.594 115 T HA -0.309 4.040 4.350 -0.001 0.000 0.266 115 T C 1.961 176.675 174.700 0.024 0.000 1.070 115 T CA 1.991 64.114 62.100 0.038 0.000 1.166 115 T CB -0.166 68.707 68.868 0.009 0.000 0.862 115 T HN 0.408 nan 8.240 nan 0.000 0.436 116 N N 0.947 119.653 118.700 0.009 0.000 2.120 116 N HA -0.043 4.696 4.740 -0.001 0.000 0.188 116 N C 2.235 177.747 175.510 0.004 0.000 1.024 116 N CA 1.263 54.312 53.050 -0.002 0.000 0.852 116 N CB -0.627 37.850 38.487 -0.016 0.000 1.003 116 N HN 0.324 nan 8.380 nan 0.000 0.424 117 S N 1.538 117.260 115.700 0.038 0.000 2.368 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 117 S C 2.198 176.783 174.600 -0.025 0.000 1.030 117 S CA 0.617 58.835 58.200 0.030 0.000 0.999 117 S CB -0.324 62.944 63.200 0.115 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 0.915 122.138 121.223 -0.001 0.000 2.042 118 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 118 L C 2.821 179.673 176.870 -0.031 0.000 1.076 118 L CA 1.347 56.172 54.840 -0.024 0.000 0.749 118 L CB -0.471 41.594 42.059 0.009 0.000 0.893 118 L HN 0.251 nan 8.230 nan 0.000 0.432 119 R N 0.054 120.538 120.500 -0.026 0.000 2.073 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 119 R C 2.386 178.647 176.300 -0.066 0.000 1.134 119 R CA 1.534 57.612 56.100 -0.037 0.000 0.952 119 R CB -0.137 30.145 30.300 -0.029 0.000 0.850 119 R HN 0.293 nan 8.270 nan 0.000 0.433 120 M N 0.310 119.869 119.600 -0.069 0.000 2.086 120 M HA -0.196 4.283 4.480 -0.001 0.000 0.261 120 M C 2.264 178.474 176.300 -0.150 0.000 1.067 120 M CA 1.622 56.860 55.300 -0.103 0.000 1.116 120 M CB -0.275 32.281 32.600 -0.073 0.000 1.348 120 M HN 0.164 nan 8.290 nan 0.000 0.407 121 L N -0.356 120.805 121.223 -0.103 0.000 2.046 121 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 121 L C 2.701 179.512 176.870 -0.098 0.000 1.077 121 L CA 1.447 56.257 54.840 -0.051 0.000 0.747 121 L CB -0.712 41.318 42.059 -0.049 0.000 0.896 121 L HN 0.419 nan 8.230 nan 0.000 0.432 122 Q N -0.130 119.628 119.800 -0.071 0.000 2.135 122 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 122 Q C 1.959 177.881 176.000 -0.130 0.000 0.981 122 Q CA 1.564 57.333 55.803 -0.058 0.000 0.856 122 Q CB 0.049 28.767 28.738 -0.032 0.000 0.902 122 Q HN 0.583 nan 8.270 nan 0.000 0.425 123 Q N -0.165 119.525 119.800 -0.183 0.000 2.444 123 Q HA 0.001 4.341 4.340 -0.001 0.000 0.206 123 Q C -0.420 175.347 176.000 -0.388 0.000 0.948 123 Q CA 0.155 55.825 55.803 -0.221 0.000 0.946 123 Q CB 0.346 28.978 28.738 -0.177 0.000 1.027 123 Q HN 0.180 nan 8.270 nan 0.000 0.513 124 K N 0.313 120.321 120.400 -0.652 0.000 3.069 124 K HA -0.211 4.108 4.320 -0.001 0.000 0.267 124 K C -0.707 175.104 176.600 -1.315 0.000 1.082 124 K CA 0.574 56.019 56.287 -1.403 0.000 0.782 124 K CB -1.398 30.529 32.500 -0.955 0.000 1.230 124 K HN 0.267 nan 8.250 nan 0.000 0.488 125 R N 0.405 120.447 120.500 -0.763 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.707 176.880 176.300 -0.211 0.000 1.421 125 R CA -0.366 55.479 56.100 -0.426 0.000 1.444 125 R CB -0.144 30.017 30.300 -0.232 0.000 1.247 125 R HN 0.285 nan 8.270 nan 0.000 0.636 126 W N 0.931 122.229 121.300 -0.003 0.000 2.333 126 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 126 W C 1.137 177.666 176.519 0.017 0.000 1.215 126 W CA 0.627 57.979 57.345 0.012 0.000 1.278 126 W CB -0.088 29.388 29.460 0.027 0.000 1.154 126 W HN 0.404 nan 8.180 nan 0.000 0.486 127 D N 0.145 120.676 120.400 0.218 0.000 2.117 127 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 127 D C 1.784 178.132 176.300 0.080 0.000 0.982 127 D CA 1.624 55.702 54.000 0.129 0.000 0.828 127 D CB -0.356 40.498 40.800 0.090 0.000 0.967 127 D HN 0.157 nan 8.370 nan 0.000 0.464 128 E N 0.580 120.806 120.200 0.044 0.000 2.072 128 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 128 E C 2.023 178.640 176.600 0.028 0.000 0.985 128 E CA 1.159 57.569 56.400 0.016 0.000 0.801 128 E CB -0.300 29.389 29.700 -0.018 0.000 0.750 128 E HN 0.246 nan 8.360 nan 0.000 0.452 129 A N 1.120 123.965 122.820 0.042 0.000 1.933 129 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 129 A C 2.363 179.992 177.584 0.076 0.000 1.175 129 A CA 1.691 53.752 52.037 0.040 0.000 0.628 129 A CB -0.800 18.221 19.000 0.034 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.586 122.302 122.820 0.113 0.000 1.902 130 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 130 A C 2.237 179.860 177.584 0.066 0.000 1.181 130 A CA 1.797 53.912 52.037 0.129 0.000 0.623 130 A CB -0.903 18.180 19.000 0.138 0.000 0.818 130 A HN 0.367 nan 8.150 nan 0.000 0.443 131 V N 1.059 120.994 119.914 0.036 0.000 2.307 131 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 131 V C 2.515 178.601 176.094 -0.013 0.000 1.045 131 V CA 2.136 64.430 62.300 -0.009 0.000 1.024 131 V CB -0.868 30.952 31.823 -0.005 0.000 0.651 131 V HN 0.749 nan 8.190 nan 0.000 0.449 132 N N 0.136 118.846 118.700 0.018 0.000 2.120 132 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 132 N C 1.896 177.455 175.510 0.081 0.000 1.024 132 N CA 1.399 54.465 53.050 0.027 0.000 0.852 132 N CB -0.072 38.431 38.487 0.026 0.000 1.003 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.834 122.150 121.223 0.155 0.000 2.131 133 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 133 L C 2.492 179.559 176.870 0.329 0.000 1.092 133 L CA 1.054 56.105 54.840 0.351 0.000 0.759 133 L CB -0.338 41.971 42.059 0.416 0.000 0.903 133 L HN 0.175 nan 8.230 nan 0.000 0.435 134 A N -0.438 122.387 122.820 0.008 0.000 2.121 134 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 134 A C 1.375 178.792 177.584 -0.279 0.000 1.154 134 A CA 0.842 52.604 52.037 -0.458 0.000 0.679 134 A CB -0.267 18.245 19.000 -0.814 0.000 0.795 134 A HN 0.281 nan 8.150 nan 0.000 0.458 135 K N 1.730 122.092 120.400 -0.063 0.000 2.751 135 K HA 0.225 4.544 4.320 -0.001 0.000 0.252 135 K C -0.606 176.019 176.600 0.043 0.000 1.277 135 K CA 0.209 56.489 56.287 -0.012 0.000 1.226 135 K CB -0.165 32.319 32.500 -0.026 0.000 1.658 135 K HN 0.506 nan 8.250 nan 0.000 0.303 136 S N -1.273 114.513 115.700 0.143 0.000 2.579 136 S HA 0.294 4.763 4.470 -0.001 0.000 0.272 136 S C 0.590 175.342 174.600 0.253 0.000 1.141 136 S CA -1.169 57.140 58.200 0.183 0.000 0.843 136 S CB 2.145 65.572 63.200 0.378 0.000 1.122 136 S HN 0.436 nan 8.310 nan 0.000 0.468 137 R N -0.077 120.548 120.500 0.209 0.000 2.091 137 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 137 R C 1.889 178.368 176.300 0.299 0.000 1.136 137 R CA 2.224 58.447 56.100 0.206 0.000 0.959 137 R CB -0.542 29.856 30.300 0.164 0.000 0.856 137 R HN 0.809 nan 8.270 nan 0.000 0.437 138 W N 0.707 122.137 121.300 0.217 0.000 2.290 138 W HA -0.347 4.313 4.660 -0.000 0.000 0.323 138 W C 1.952 178.602 176.519 0.219 0.000 1.260 138 W CA 2.232 59.723 57.345 0.243 0.000 1.266 138 W CB -1.066 28.614 29.460 0.366 0.000 1.149 138 W HN 0.243 nan 8.180 nan 0.000 0.482 139 Y N 1.436 121.748 120.300 0.020 0.000 2.200 139 Y HA -0.218 4.332 4.550 -0.001 0.000 0.290 139 Y C 2.216 178.032 175.900 -0.140 0.000 1.137 139 Y CA 2.717 60.657 58.100 -0.265 0.000 1.163 139 Y CB -0.994 37.418 38.460 -0.079 0.000 0.988 139 Y HN 0.044 nan 8.280 nan 0.000 0.518 140 N N -0.656 118.106 118.700 0.103 0.000 2.244 140 N HA -0.169 4.570 4.740 -0.001 0.000 0.183 140 N C 1.646 177.111 175.510 -0.076 0.000 1.016 140 N CA 1.239 54.294 53.050 0.008 0.000 0.866 140 N CB -0.054 38.492 38.487 0.099 0.000 0.980 140 N HN 0.326 nan 8.380 nan 0.000 0.430 141 Q N -0.499 119.277 119.800 -0.039 0.000 2.123 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.196 141 Q C 0.518 176.460 176.000 -0.097 0.000 0.958 141 Q CA 1.104 56.886 55.803 -0.036 0.000 0.841 141 Q CB -0.094 28.668 28.738 0.040 0.000 0.915 141 Q HN 0.429 nan 8.270 nan 0.000 0.455 142 T N -1.916 112.531 114.554 -0.178 0.000 3.504 142 T HA 0.301 4.651 4.350 -0.001 0.000 0.286 142 T C -2.308 172.158 174.700 -0.390 0.000 1.530 142 T CA -1.564 60.410 62.100 -0.210 0.000 1.652 142 T CB 1.281 70.084 68.868 -0.109 0.000 0.895 142 T HN -0.088 nan 8.240 nan 0.000 0.674 143 P HA -0.120 nan 4.420 nan 0.000 0.215 143 P C 1.120 178.140 177.300 -0.468 0.000 1.153 143 P CA 1.192 63.877 63.100 -0.692 0.000 0.853 143 P CB 0.090 31.388 31.700 -0.671 0.000 0.788 144 N N -0.475 118.053 118.700 -0.287 0.000 2.142 144 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 144 N C 2.125 177.531 175.510 -0.173 0.000 1.023 144 N CA 0.588 53.520 53.050 -0.197 0.000 0.852 144 N CB -0.354 38.050 38.487 -0.139 0.000 0.998 144 N HN 0.080 nan 8.380 nan 0.000 0.424 145 R N 1.298 121.707 120.500 -0.153 0.000 2.073 145 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 145 R C 2.189 178.424 176.300 -0.107 0.000 1.134 145 R CA 1.442 57.498 56.100 -0.074 0.000 0.952 145 R CB -0.283 30.026 30.300 0.014 0.000 0.850 145 R HN 0.163 nan 8.270 nan 0.000 0.433 146 A N 1.318 123.910 122.820 -0.379 0.000 1.908 146 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 146 A C 2.076 179.540 177.584 -0.201 0.000 1.181 146 A CA 1.859 53.479 52.037 -0.694 0.000 0.627 146 A CB -0.451 17.712 19.000 -1.394 0.000 0.818 146 A HN 0.406 nan 8.150 nan 0.000 0.445 147 K N -0.787 119.537 120.400 -0.126 0.000 2.097 147 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 147 K C 2.360 178.966 176.600 0.010 0.000 1.049 147 K CA 1.452 57.752 56.287 0.021 0.000 0.933 147 K CB -0.179 32.310 32.500 -0.018 0.000 0.717 147 K HN 0.421 nan 8.250 nan 0.000 0.442 148 R N 0.276 120.742 120.500 -0.056 0.000 2.073 148 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 148 R C 2.292 178.639 176.300 0.078 0.000 1.134 148 R CA 1.457 57.492 56.100 -0.108 0.000 0.952 148 R CB -0.510 29.571 30.300 -0.365 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.450 121.476 119.914 0.186 0.000 2.295 149 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 149 V C 2.297 178.518 176.094 0.212 0.000 1.049 149 V CA 1.721 64.159 62.300 0.229 0.000 1.024 149 V CB -0.416 31.665 31.823 0.430 0.000 0.648 149 V HN 0.269 nan 8.190 nan 0.000 0.447 150 I N 0.052 120.821 120.570 0.332 0.000 2.163 150 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 150 I C 2.564 178.818 176.117 0.229 0.000 1.085 150 I CA 2.003 63.525 61.300 0.369 0.000 1.347 150 I CB -0.654 37.529 38.000 0.306 0.000 1.044 150 I HN 0.306 nan 8.210 nan 0.000 0.408 151 T N -0.096 114.533 114.554 0.125 0.000 2.788 151 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 151 T C 1.866 176.573 174.700 0.011 0.000 1.044 151 T CA 1.969 64.106 62.100 0.061 0.000 1.139 151 T CB -0.342 68.542 68.868 0.027 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.350 115.893 114.554 -0.018 0.000 2.746 152 T HA 0.003 4.352 4.350 -0.001 0.000 0.267 152 T C 1.582 176.141 174.700 -0.235 0.000 1.039 152 T CA 1.034 63.030 62.100 -0.173 0.000 1.142 152 T CB -0.485 68.255 68.868 -0.214 0.000 0.866 152 T HN 0.406 nan 8.240 nan 0.000 0.444 153 F N 0.789 120.679 119.950 -0.101 0.000 2.206 153 F HA 0.085 4.611 4.527 -0.001 0.000 0.298 153 F C 2.795 178.462 175.800 -0.221 0.000 1.090 153 F CA 0.514 58.422 58.000 -0.154 0.000 1.323 153 F CB -0.057 38.958 39.000 0.025 0.000 1.028 153 F HN -0.061 nan 8.300 nan 0.000 0.492 154 R N 0.207 120.778 120.500 0.120 0.000 2.070 154 R HA -0.168 4.172 4.340 -0.001 0.000 0.233 154 R C 2.249 178.481 176.300 -0.114 0.000 1.137 154 R CA 2.173 58.314 56.100 0.068 0.000 0.945 154 R CB -0.516 29.847 30.300 0.104 0.000 0.845 154 R HN 0.342 nan 8.270 nan 0.000 0.430 155 T N -4.275 110.188 114.554 -0.151 0.000 3.037 155 T HA 0.161 4.510 4.350 -0.001 0.000 0.252 155 T C 1.271 175.790 174.700 -0.300 0.000 1.073 155 T CA 0.621 62.611 62.100 -0.182 0.000 1.091 155 T CB 0.582 69.389 68.868 -0.101 0.000 0.935 155 T HN 0.423 nan 8.240 nan 0.000 0.488 156 G N 1.778 110.340 108.800 -0.396 0.000 2.179 156 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.257 156 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.257 156 G C 0.232 174.903 174.900 -0.382 0.000 1.010 156 G CA 0.866 45.700 45.100 -0.444 0.000 0.736 156 G HN 1.276 nan 8.290 nan 0.000 0.513 157 T N -4.787 109.566 114.554 -0.335 0.000 2.864 157 T HA 0.599 4.948 4.350 -0.001 0.000 0.289 157 T C 0.313 174.845 174.700 -0.280 0.000 1.082 157 T CA -0.513 61.423 62.100 -0.274 0.000 1.009 157 T CB 1.312 70.125 68.868 -0.092 0.000 1.234 157 T HN 0.314 nan 8.240 nan 0.000 0.526 158 W N 0.293 121.595 121.300 0.003 0.000 3.325 158 W HA 0.266 4.925 4.660 -0.001 0.000 0.370 158 W C 0.866 177.440 176.519 0.091 0.000 1.169 158 W CA -0.590 56.792 57.345 0.062 0.000 1.874 158 W CB 0.135 29.615 29.460 0.033 0.000 1.076 158 W HN 0.723 nan 8.180 nan 0.000 0.684 159 D N 0.896 121.423 120.400 0.211 0.000 2.158 159 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 159 D C 2.211 178.576 176.300 0.108 0.000 0.995 159 D CA 1.737 55.820 54.000 0.137 0.000 0.846 159 D CB -0.491 40.347 40.800 0.063 0.000 0.941 159 D HN 0.212 nan 8.370 nan 0.000 0.456 160 A N -0.609 122.267 122.820 0.093 0.000 2.067 160 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 160 A C 1.376 178.815 177.584 -0.242 0.000 1.158 160 A CA 0.868 52.854 52.037 -0.084 0.000 0.661 160 A CB -0.513 18.401 19.000 -0.142 0.000 0.801 160 A HN 0.294 nan 8.150 nan 0.000 0.452 161 Y N -1.152 119.217 120.300 0.114 0.000 2.444 161 Y HA 0.212 4.761 4.550 -0.002 0.000 0.249 161 Y C 1.733 177.658 175.900 0.042 0.000 1.134 161 Y CA 0.282 58.433 58.100 0.084 0.000 1.261 161 Y CB 0.431 38.962 38.460 0.118 0.000 1.143 161 Y HN 0.154 nan 8.280 nan 0.000 0.523 162 K N -0.114 120.379 120.400 0.154 0.000 2.444 162 K HA 0.017 4.336 4.320 -0.001 0.000 0.193 162 K C 0.953 177.580 176.600 0.046 0.000 1.024 162 K CA 0.148 56.491 56.287 0.093 0.000 1.077 162 K CB 0.150 32.707 32.500 0.096 0.000 0.833 162 K HN 0.191 nan 8.250 nan 0.000 0.517 163 N N 0.410 119.129 118.700 0.031 0.000 2.132 163 N HA -0.037 4.702 4.740 -0.001 0.000 0.187 163 N C 0.379 175.890 175.510 0.003 0.000 1.038 163 N CA 0.743 53.796 53.050 0.005 0.000 0.846 163 N CB -0.018 38.456 38.487 -0.022 0.000 1.012 163 N HN -0.056 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.227 121.223 0.006 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.846 54.840 0.009 0.000 0.813 164 L CB 0.000 42.067 42.059 0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502