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 1l32_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKSVYDS 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 0.000 175.792 176.300 -0.847 0.000 1.140 1 M CA 0.000 54.769 55.300 -0.884 0.000 0.988 1 M CB 0.000 31.646 32.600 -1.590 0.000 1.302 2 N N 2.465 120.800 118.700 -0.609 0.000 2.774 2 N HA 0.492 5.231 4.740 -0.001 0.000 0.264 2 N C -0.099 175.275 175.510 -0.226 0.000 1.415 2 N CA -0.861 52.033 53.050 -0.260 0.000 0.815 2 N CB 0.497 38.948 38.487 -0.059 0.000 1.514 2 N HN 0.612 nan 8.380 nan 0.000 0.523 3 I N -0.221 120.294 120.570 -0.092 0.000 2.208 3 I HA -0.066 4.104 4.170 -0.001 0.000 0.245 3 I C 1.199 177.139 176.117 -0.295 0.000 1.097 3 I CA 1.436 62.614 61.300 -0.204 0.000 1.363 3 I CB -0.558 37.274 38.000 -0.280 0.000 1.051 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.921 120.771 119.950 -0.166 0.000 2.075 4 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 4 F C 2.536 178.349 175.800 0.022 0.000 1.113 4 F CA 1.944 59.869 58.000 -0.124 0.000 1.218 4 F CB -0.863 38.029 39.000 -0.179 0.000 0.984 4 F HN 0.100 nan 8.300 nan 0.000 0.472 5 E N -0.169 120.088 120.200 0.096 0.000 2.110 5 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 5 E C 2.210 178.754 176.600 -0.094 0.000 0.988 5 E CA 1.276 57.670 56.400 -0.011 0.000 0.804 5 E CB -0.282 29.335 29.700 -0.138 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.555 120.016 119.600 -0.233 0.000 2.086 6 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 6 M C 2.043 178.256 176.300 -0.145 0.000 1.067 6 M CA 1.512 56.597 55.300 -0.359 0.000 1.116 6 M CB 0.029 32.386 32.600 -0.404 0.000 1.348 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.462 120.711 121.223 -0.083 0.000 2.217 7 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 7 L C 2.541 179.391 176.870 -0.033 0.000 1.107 7 L CA 0.822 55.620 54.840 -0.071 0.000 0.783 7 L CB -0.539 41.394 42.059 -0.210 0.000 0.919 7 L HN 0.314 nan 8.230 nan 0.000 0.442 8 R N 0.782 121.305 120.500 0.039 0.000 2.115 8 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 8 R C 1.996 178.288 176.300 -0.012 0.000 1.111 8 R CA 1.433 57.508 56.100 -0.042 0.000 0.976 8 R CB -0.369 29.958 30.300 0.044 0.000 0.870 8 R HN 0.265 nan 8.270 nan 0.000 0.445 9 I N 0.337 120.931 120.570 0.040 0.000 2.233 9 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 9 I C 1.419 177.593 176.117 0.096 0.000 1.093 9 I CA 1.457 62.809 61.300 0.087 0.000 1.380 9 I CB -0.251 37.860 38.000 0.185 0.000 1.067 9 I HN 0.182 nan 8.210 nan 0.000 0.413 10 D N 0.433 120.912 120.400 0.132 0.000 2.144 10 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 10 D C 2.079 178.429 176.300 0.084 0.000 0.978 10 D CA 1.129 55.206 54.000 0.128 0.000 0.833 10 D CB -0.039 40.867 40.800 0.177 0.000 0.961 10 D HN 0.333 nan 8.370 nan 0.000 0.470 11 E N -0.237 119.992 120.200 0.049 0.000 2.307 11 E HA 0.243 4.592 4.350 -0.001 0.000 0.195 11 E C 1.331 177.937 176.600 0.009 0.000 0.975 11 E CA 0.539 56.977 56.400 0.065 0.000 0.878 11 E CB 0.776 30.517 29.700 0.068 0.000 0.845 11 E HN 0.194 nan 8.360 nan 0.000 0.488 12 G N 1.474 110.251 108.800 -0.038 0.000 2.760 12 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.246 12 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.246 12 G C -1.161 173.685 174.900 -0.089 0.000 1.359 12 G CA -0.220 44.840 45.100 -0.068 0.000 0.861 12 G HN 0.142 nan 8.290 nan 0.000 0.541 13 L N 0.023 121.193 121.223 -0.089 0.000 2.409 13 L HA 0.892 5.232 4.340 -0.001 0.000 0.272 13 L C -0.090 176.742 176.870 -0.063 0.000 0.980 13 L CA -0.799 54.002 54.840 -0.065 0.000 0.826 13 L CB 1.719 43.746 42.059 -0.053 0.000 1.268 13 L HN 0.784 nan 8.230 nan 0.000 0.407 14 R N 5.702 126.195 120.500 -0.012 0.000 2.514 14 R HA 0.452 4.791 4.340 -0.001 0.000 0.296 14 R C -0.081 176.280 176.300 0.101 0.000 1.012 14 R CA -0.635 55.463 56.100 -0.004 0.000 0.897 14 R CB 1.770 31.975 30.300 -0.158 0.000 1.184 14 R HN 0.730 nan 8.270 nan 0.000 0.440 15 L N 1.395 122.659 121.223 0.068 0.000 2.591 15 L HA 0.176 4.516 4.340 -0.001 0.000 0.228 15 L C 0.498 177.420 176.870 0.087 0.000 1.133 15 L CA 0.461 55.344 54.840 0.071 0.000 0.880 15 L CB -0.218 41.865 42.059 0.040 0.000 1.033 15 L HN 0.293 nan 8.230 nan 0.000 0.450 16 K N 0.624 121.097 120.400 0.122 0.000 2.318 16 K HA 0.466 4.786 4.320 -0.001 0.000 0.249 16 K C -0.243 176.472 176.600 0.191 0.000 0.942 16 K CA -0.621 55.739 56.287 0.122 0.000 0.808 16 K CB 1.591 34.148 32.500 0.094 0.000 1.189 16 K HN -0.141 nan 8.250 nan 0.000 0.428 17 I N 4.607 125.258 120.570 0.134 0.000 2.932 17 I HA -0.042 4.128 4.170 -0.001 0.000 0.295 17 I C -0.149 176.110 176.117 0.237 0.000 1.227 17 I CA 0.664 62.041 61.300 0.128 0.000 1.429 17 I CB -0.056 37.969 38.000 0.041 0.000 1.339 17 I HN 0.670 nan 8.210 nan 0.000 0.589 18 Y N 3.735 124.141 120.300 0.177 0.000 2.689 18 Y HA 0.622 5.171 4.550 -0.001 0.000 0.333 18 Y C -1.333 174.665 175.900 0.164 0.000 1.190 18 Y CA -1.548 56.643 58.100 0.153 0.000 1.063 18 Y CB 0.948 39.461 38.460 0.089 0.000 1.294 18 Y HN 0.269 nan 8.280 nan 0.000 0.466 19 K N 1.994 122.507 120.400 0.187 0.000 2.138 19 K HA 0.243 4.562 4.320 -0.001 0.000 0.263 19 K C -0.882 175.782 176.600 0.106 0.000 0.965 19 K CA -0.845 55.429 56.287 -0.022 0.000 0.868 19 K CB 1.267 33.707 32.500 -0.101 0.000 1.083 19 K HN 0.855 nan 8.250 nan 0.000 0.443 20 D N 0.244 120.641 120.400 -0.004 0.000 2.440 20 D HA -0.046 4.593 4.640 -0.001 0.000 0.269 20 D C 1.105 177.430 176.300 0.041 0.000 1.249 20 D CA -0.168 53.899 54.000 0.111 0.000 1.055 20 D CB 0.021 40.870 40.800 0.080 0.000 1.104 20 D HN 0.566 nan 8.370 nan 0.000 0.561 21 T N -2.775 111.807 114.554 0.047 0.000 2.881 21 T HA -0.127 4.222 4.350 -0.001 0.000 0.270 21 T C 1.126 175.773 174.700 -0.089 0.000 1.068 21 T CA 0.899 62.997 62.100 -0.004 0.000 1.131 21 T CB -0.276 68.602 68.868 0.017 0.000 0.871 21 T HN 0.411 nan 8.240 nan 0.000 0.479 22 E N 1.080 121.180 120.200 -0.166 0.000 2.489 22 E HA 0.221 4.570 4.350 -0.001 0.000 0.193 22 E C 1.595 177.860 176.600 -0.558 0.000 1.057 22 E CA 0.531 56.709 56.400 -0.370 0.000 0.866 22 E CB -0.057 29.331 29.700 -0.521 0.000 0.916 22 E HN 0.778 nan 8.360 nan 0.000 0.500 23 G N 1.109 109.687 108.800 -0.369 0.000 2.141 23 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 23 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 23 G C -0.028 174.668 174.900 -0.340 0.000 0.982 23 G CA 0.116 45.015 45.100 -0.336 0.000 0.662 23 G HN 0.312 nan 8.290 nan 0.000 0.527 24 Y N -0.857 119.337 120.300 -0.177 0.000 2.335 24 Y HA 0.586 5.135 4.550 -0.001 0.000 0.323 24 Y C 0.940 176.692 175.900 -0.247 0.000 1.224 24 Y CA -1.444 56.525 58.100 -0.219 0.000 1.241 24 Y CB 0.802 39.197 38.460 -0.109 0.000 1.235 24 Y HN 0.131 nan 8.280 nan 0.000 0.492 25 Y N 1.473 121.820 120.300 0.078 0.000 2.496 25 Y HA 0.171 4.720 4.550 -0.001 0.000 0.334 25 Y C 0.373 176.185 175.900 -0.147 0.000 1.080 25 Y CA 0.152 58.217 58.100 -0.058 0.000 1.355 25 Y CB 0.521 38.965 38.460 -0.026 0.000 1.193 25 Y HN 0.549 nan 8.280 nan 0.000 0.523 26 T N 4.836 119.280 114.554 -0.183 0.000 2.887 26 T HA 0.696 5.045 4.350 -0.001 0.000 0.292 26 T C -1.294 173.186 174.700 -0.366 0.000 1.087 26 T CA -0.718 61.167 62.100 -0.358 0.000 1.009 26 T CB 2.173 70.645 68.868 -0.661 0.000 1.203 26 T HN 0.531 nan 8.240 nan 0.000 0.518 27 I N -0.533 120.001 120.570 -0.061 0.000 3.066 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.307 27 I C 0.392 176.668 176.117 0.265 0.000 1.366 27 I CA 0.399 61.788 61.300 0.149 0.000 0.972 27 I CB 1.588 39.659 38.000 0.118 0.000 1.307 27 I HN 0.936 nan 8.210 nan 0.000 0.470 28 G N 4.367 113.322 108.800 0.259 0.000 2.527 28 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.268 28 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.268 28 G C -0.219 174.769 174.900 0.147 0.000 1.175 28 G CA 0.223 45.422 45.100 0.164 0.000 0.962 28 G HN 0.800 nan 8.290 nan 0.000 0.560 29 I N 2.634 123.234 120.570 0.050 0.000 2.243 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.289 29 I C 1.442 177.653 176.117 0.156 0.000 1.140 29 I CA 0.959 62.206 61.300 -0.088 0.000 1.289 29 I CB 0.259 37.867 38.000 -0.653 0.000 1.498 29 I HN 1.853 nan 8.210 nan 0.000 0.561 30 G N 2.986 111.952 108.800 0.277 0.000 2.179 30 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.257 30 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.257 30 G C 0.226 175.266 174.900 0.233 0.000 1.010 30 G CA 0.078 45.382 45.100 0.339 0.000 0.736 30 G HN 0.753 nan 8.290 nan 0.000 0.513 31 H N -0.254 118.898 119.070 0.136 0.000 3.004 31 H HA 0.509 5.065 4.556 -0.001 0.000 0.267 31 H C 0.750 176.074 175.328 -0.007 0.000 1.165 31 H CA -0.789 55.290 56.048 0.051 0.000 1.450 31 H CB 0.310 30.122 29.762 0.082 0.000 1.488 31 H HN 0.366 nan 8.280 nan 0.000 0.478 32 L N 5.505 126.478 121.223 -0.417 0.000 2.499 32 L HA 0.031 4.370 4.340 -0.001 0.000 0.273 32 L C -0.107 176.591 176.870 -0.285 0.000 1.195 32 L CA 0.525 55.200 54.840 -0.274 0.000 0.882 32 L CB 0.279 42.192 42.059 -0.242 0.000 1.133 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 2.970 124.140 121.223 -0.089 0.000 2.221 33 L HA 0.243 4.582 4.340 -0.001 0.000 0.202 33 L C 0.797 177.640 176.870 -0.044 0.000 1.074 33 L CA 0.776 55.606 54.840 -0.016 0.000 0.795 33 L CB -0.069 42.020 42.059 0.051 0.000 0.960 33 L HN 0.802 nan 8.230 nan 0.000 0.458 34 T N -1.670 112.858 114.554 -0.043 0.000 2.957 34 T HA 0.202 4.551 4.350 -0.001 0.000 0.336 34 T C -0.319 174.278 174.700 -0.171 0.000 1.462 34 T CA -0.665 61.389 62.100 -0.077 0.000 1.073 34 T CB 1.487 70.352 68.868 -0.005 0.000 1.319 34 T HN 0.002 nan 8.240 nan 0.000 0.485 35 K N 1.452 121.651 120.400 -0.335 0.000 2.444 35 K HA 0.155 4.475 4.320 -0.001 0.000 0.193 35 K C 1.016 177.512 176.600 -0.173 0.000 1.024 35 K CA -0.047 55.853 56.287 -0.646 0.000 1.077 35 K CB 0.237 32.270 32.500 -0.779 0.000 0.833 35 K HN 0.517 nan 8.250 nan 0.000 0.517 36 S N 1.763 117.443 115.700 -0.033 0.000 2.576 36 S HA 0.110 4.579 4.470 -0.001 0.000 0.276 36 S C -1.775 172.936 174.600 0.185 0.000 1.339 36 S CA -1.289 56.949 58.200 0.064 0.000 1.039 36 S CB 0.798 64.024 63.200 0.043 0.000 0.902 36 S HN -0.086 nan 8.310 nan 0.000 0.516 37 P HA 0.096 nan 4.420 nan 0.000 0.241 37 P C 0.089 177.580 177.300 0.318 0.000 1.191 37 P CA 0.304 63.529 63.100 0.208 0.000 0.771 37 P CB -0.021 31.750 31.700 0.118 0.000 0.929 38 S N 0.411 116.241 115.700 0.216 0.000 2.452 38 S HA 0.188 4.657 4.470 -0.001 0.000 0.284 38 S C 1.002 175.574 174.600 -0.046 0.000 1.171 38 S CA -0.701 57.566 58.200 0.111 0.000 1.064 38 S CB 0.147 63.371 63.200 0.040 0.000 0.967 38 S HN -0.117 nan 8.310 nan 0.000 0.484 39 L N 5.901 127.015 121.223 -0.181 0.000 2.265 39 L HA 0.008 4.347 4.340 -0.001 0.000 0.215 39 L C 1.751 178.432 176.870 -0.316 0.000 1.117 39 L CA 1.726 56.232 54.840 -0.558 0.000 0.782 39 L CB -0.597 41.288 42.059 -0.290 0.000 0.914 39 L HN 0.658 nan 8.230 nan 0.000 0.441 40 N N 0.102 118.708 118.700 -0.157 0.000 2.148 40 N HA -0.041 4.698 4.740 -0.001 0.000 0.186 40 N C 1.867 177.321 175.510 -0.094 0.000 1.031 40 N CA 1.453 54.443 53.050 -0.100 0.000 0.848 40 N CB -0.357 38.099 38.487 -0.051 0.000 1.005 40 N HN 0.472 nan 8.380 nan 0.000 0.427 41 A N 1.051 123.826 122.820 -0.074 0.000 1.986 41 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 41 A C 2.297 179.835 177.584 -0.076 0.000 1.171 41 A CA 2.041 54.047 52.037 -0.052 0.000 0.640 41 A CB -0.647 18.343 19.000 -0.017 0.000 0.811 41 A HN 0.350 nan 8.150 nan 0.000 0.451 42 A N -0.500 122.226 122.820 -0.157 0.000 1.897 42 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 42 A C 2.073 179.577 177.584 -0.134 0.000 1.181 42 A CA 1.670 53.600 52.037 -0.179 0.000 0.620 42 A CB -0.326 18.412 19.000 -0.437 0.000 0.821 42 A HN 0.494 nan 8.150 nan 0.000 0.443 43 K N -0.251 120.059 120.400 -0.150 0.000 2.211 43 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 43 K C 2.326 178.893 176.600 -0.054 0.000 1.050 43 K CA 1.172 57.403 56.287 -0.093 0.000 0.945 43 K CB -0.093 32.354 32.500 -0.088 0.000 0.732 43 K HN 0.459 nan 8.250 nan 0.000 0.451 44 S N 0.720 116.389 115.700 -0.052 0.000 2.371 44 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 44 S C 1.743 176.331 174.600 -0.020 0.000 1.029 44 S CA 0.913 59.094 58.200 -0.031 0.000 0.978 44 S CB -0.033 63.149 63.200 -0.029 0.000 0.833 44 S HN 0.173 nan 8.310 nan 0.000 0.466 45 E N 1.055 121.243 120.200 -0.019 0.000 2.077 45 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 45 E C 2.080 178.688 176.600 0.013 0.000 0.989 45 E CA 0.934 57.335 56.400 0.001 0.000 0.800 45 E CB -0.641 29.063 29.700 0.007 0.000 0.746 45 E HN 0.478 nan 8.360 nan 0.000 0.452 46 L N 1.936 123.161 121.223 0.004 0.000 2.012 46 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 46 L C 1.571 178.438 176.870 -0.005 0.000 1.073 46 L CA 1.963 56.806 54.840 0.006 0.000 0.748 46 L CB -0.492 41.565 42.059 -0.004 0.000 0.891 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.539 119.855 120.400 -0.010 0.000 2.178 47 D HA -0.204 4.435 4.640 -0.001 0.000 0.202 47 D C 2.119 178.414 176.300 -0.007 0.000 0.974 47 D CA 1.260 55.254 54.000 -0.010 0.000 0.841 47 D CB -0.041 40.752 40.800 -0.012 0.000 0.953 47 D HN 0.450 nan 8.370 nan 0.000 0.478 48 K N 0.773 121.171 120.400 -0.004 0.000 2.097 48 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 48 K C 1.936 178.537 176.600 0.000 0.000 1.050 48 K CA 1.240 57.526 56.287 -0.001 0.000 0.938 48 K CB 0.028 32.530 32.500 0.002 0.000 0.718 48 K HN 0.002 nan 8.250 nan 0.000 0.442 49 A N 0.939 123.760 122.820 0.001 0.000 1.929 49 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 49 A C 1.923 179.488 177.584 -0.032 0.000 1.176 49 A CA 0.968 52.997 52.037 -0.012 0.000 0.628 49 A CB -0.215 18.775 19.000 -0.018 0.000 0.816 49 A HN 0.296 nan 8.150 nan 0.000 0.444 50 I N -1.561 118.993 120.570 -0.027 0.000 3.035 50 I HA 0.122 4.291 4.170 -0.001 0.000 0.271 50 I C 1.834 177.943 176.117 -0.013 0.000 1.190 50 I CA 1.364 62.650 61.300 -0.024 0.000 1.472 50 I CB -1.317 36.671 38.000 -0.020 0.000 1.116 50 I HN 0.515 nan 8.210 nan 0.000 0.443 51 G N 2.535 111.329 108.800 -0.010 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 0.426 175.322 174.900 -0.006 0.000 0.989 51 G CA 0.467 45.563 45.100 -0.007 0.000 0.676 51 G HN 0.584 nan 8.290 nan 0.000 0.522 52 R N -1.689 118.808 120.500 -0.006 0.000 2.766 52 R HA 0.570 4.909 4.340 -0.001 0.000 0.270 52 R C -1.341 174.955 176.300 -0.006 0.000 1.035 52 R CA -0.936 55.161 56.100 -0.005 0.000 0.911 52 R CB 0.245 30.542 30.300 -0.004 0.000 1.243 52 R HN -0.006 nan 8.270 nan 0.000 0.460 53 N N 0.056 118.753 118.700 -0.006 0.000 2.415 53 N HA 0.222 4.961 4.740 -0.001 0.000 0.246 53 N C -0.251 175.255 175.510 -0.006 0.000 1.078 53 N CA -0.316 52.730 53.050 -0.007 0.000 0.942 53 N CB 0.838 39.322 38.487 -0.006 0.000 1.140 53 N HN 0.522 nan 8.380 nan 0.000 0.501 54 C N 1.408 120.703 119.300 -0.007 0.000 2.590 54 C HA 0.235 4.694 4.460 -0.001 0.000 0.272 54 C C 1.022 176.010 174.990 -0.003 0.000 1.338 54 C CA -0.354 58.662 59.018 -0.004 0.000 1.746 54 C CB -1.482 26.256 27.740 -0.003 0.000 2.020 54 C HN 0.940 nan 8.230 nan 0.000 0.531 55 N N 0.175 118.870 118.700 -0.008 0.000 2.738 55 N HA -0.131 4.608 4.740 -0.001 0.000 0.249 55 N C 0.758 176.264 175.510 -0.008 0.000 1.047 55 N CA 1.332 54.376 53.050 -0.009 0.000 0.707 55 N CB -1.289 37.195 38.487 -0.005 0.000 0.937 55 N HN 0.883 nan 8.380 nan 0.000 0.545 56 G N -2.524 106.268 108.800 -0.012 0.000 2.196 56 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.268 56 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.268 56 G C 0.040 174.951 174.900 0.017 0.000 0.975 56 G CA 0.631 45.727 45.100 -0.006 0.000 0.648 56 G HN 0.947 nan 8.290 nan 0.000 0.538 57 V N 1.280 121.203 119.914 0.016 0.000 2.876 57 V HA 0.812 4.931 4.120 -0.001 0.000 0.312 57 V C 0.324 176.431 176.094 0.023 0.000 1.085 57 V CA -0.367 61.949 62.300 0.027 0.000 0.945 57 V CB 2.111 33.947 31.823 0.022 0.000 1.017 57 V HN 0.789 nan 8.190 nan 0.000 0.428 58 I N 0.407 120.995 120.570 0.030 0.000 3.145 58 I HA 0.883 5.052 4.170 -0.001 0.000 0.313 58 I C 0.087 176.218 176.117 0.023 0.000 1.122 58 I CA -0.608 60.705 61.300 0.023 0.000 0.987 58 I CB 2.563 40.576 38.000 0.023 0.000 1.236 58 I HN 0.673 nan 8.210 nan 0.000 0.453 59 T N -0.852 113.713 114.554 0.018 0.000 2.881 59 T HA 0.337 4.686 4.350 -0.001 0.000 0.278 59 T C 0.764 175.476 174.700 0.021 0.000 0.982 59 T CA -0.478 61.632 62.100 0.016 0.000 0.989 59 T CB 1.824 70.698 68.868 0.011 0.000 1.058 59 T HN 0.888 nan 8.240 nan 0.000 0.529 60 K N 0.495 120.906 120.400 0.018 0.000 2.020 60 K HA -0.211 4.108 4.320 -0.001 0.000 0.212 60 K C 1.700 178.317 176.600 0.029 0.000 1.050 60 K CA 2.299 58.599 56.287 0.022 0.000 0.929 60 K CB -0.538 31.971 32.500 0.015 0.000 0.714 60 K HN 0.734 nan 8.250 nan 0.000 0.443 61 D N 0.141 120.554 120.400 0.022 0.000 2.133 61 D HA -0.183 4.457 4.640 -0.001 0.000 0.192 61 D C 1.689 178.006 176.300 0.029 0.000 1.001 61 D CA 1.731 55.744 54.000 0.022 0.000 0.844 61 D CB 0.061 40.868 40.800 0.012 0.000 0.944 61 D HN 0.360 nan 8.370 nan 0.000 0.447 62 E N -0.100 120.114 120.200 0.023 0.000 2.106 62 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 62 E C 2.110 178.728 176.600 0.030 0.000 0.984 62 E CA 0.809 57.220 56.400 0.018 0.000 0.806 62 E CB -0.059 29.646 29.700 0.008 0.000 0.750 62 E HN 0.274 nan 8.360 nan 0.000 0.458 63 A N 1.280 124.126 122.820 0.044 0.000 1.898 63 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 63 A C 1.903 179.561 177.584 0.124 0.000 1.181 63 A CA 1.388 53.465 52.037 0.065 0.000 0.620 63 A CB -0.307 18.725 19.000 0.054 0.000 0.819 63 A HN 0.133 nan 8.150 nan 0.000 0.442 64 E N -0.658 119.617 120.200 0.126 0.000 2.152 64 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 64 E C 2.032 178.749 176.600 0.195 0.000 0.983 64 E CA 1.147 57.669 56.400 0.204 0.000 0.818 64 E CB -0.046 29.733 29.700 0.133 0.000 0.758 64 E HN 0.669 nan 8.360 nan 0.000 0.467 65 K N 0.983 121.450 120.400 0.111 0.000 2.026 65 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 65 K C 2.022 178.690 176.600 0.114 0.000 1.048 65 K CA 0.918 57.257 56.287 0.086 0.000 0.929 65 K CB -0.030 32.494 32.500 0.039 0.000 0.713 65 K HN 0.069 nan 8.250 nan 0.000 0.439 66 L N 0.278 121.558 121.223 0.095 0.000 2.042 66 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 66 L C 2.413 179.455 176.870 0.287 0.000 1.076 66 L CA 1.454 56.333 54.840 0.065 0.000 0.749 66 L CB -0.477 41.518 42.059 -0.108 0.000 0.893 66 L HN 0.284 nan 8.230 nan 0.000 0.432 67 F N 1.059 121.112 119.950 0.172 0.000 2.102 67 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 67 F C 2.246 178.243 175.800 0.329 0.000 1.105 67 F CA 1.748 59.919 58.000 0.285 0.000 1.239 67 F CB -0.076 39.078 39.000 0.257 0.000 0.991 67 F HN 0.155 nan 8.300 nan 0.000 0.474 68 N N -0.114 118.766 118.700 0.299 0.000 2.104 68 N HA -0.258 4.481 4.740 -0.001 0.000 0.190 68 N C 1.662 177.275 175.510 0.173 0.000 1.024 68 N CA 1.706 54.876 53.050 0.200 0.000 0.853 68 N CB -0.193 38.350 38.487 0.092 0.000 1.008 68 N HN 0.475 nan 8.380 nan 0.000 0.424 69 Q N 0.249 120.149 119.800 0.165 0.000 2.079 69 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 69 Q C 1.056 177.147 176.000 0.151 0.000 0.974 69 Q CA 1.027 56.908 55.803 0.129 0.000 0.840 69 Q CB 0.113 28.915 28.738 0.106 0.000 0.898 69 Q HN 0.378 nan 8.270 nan 0.000 0.430 70 D N -0.115 120.428 120.400 0.238 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 70 D C 1.918 178.371 176.300 0.254 0.000 0.978 70 D CA 0.823 54.970 54.000 0.245 0.000 0.833 70 D CB -0.021 40.986 40.800 0.345 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 0.821 120.864 119.914 0.214 0.000 2.379 71 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 71 V C 2.076 178.174 176.094 0.007 0.000 1.044 71 V CA 1.644 63.956 62.300 0.021 0.000 1.036 71 V CB -0.457 31.060 31.823 -0.510 0.000 0.664 71 V HN 0.084 nan 8.190 nan 0.000 0.453 72 D N 0.546 120.972 120.400 0.043 0.000 2.104 72 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 72 D C 2.112 178.424 176.300 0.021 0.000 0.994 72 D CA 1.724 55.746 54.000 0.037 0.000 0.830 72 D CB -0.148 40.687 40.800 0.057 0.000 0.959 72 D HN 0.375 nan 8.370 nan 0.000 0.452 73 A N 0.221 123.063 122.820 0.036 0.000 1.930 73 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 73 A C 2.323 179.907 177.584 -0.001 0.000 1.175 73 A CA 1.961 54.007 52.037 0.015 0.000 0.627 73 A CB -0.968 18.044 19.000 0.020 0.000 0.815 73 A HN 0.328 nan 8.150 nan 0.000 0.443 74 A N -0.328 122.507 122.820 0.025 0.000 1.865 74 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 74 A C 2.232 179.800 177.584 -0.027 0.000 1.191 74 A CA 1.922 53.974 52.037 0.025 0.000 0.623 74 A CB -1.121 17.953 19.000 0.123 0.000 0.826 74 A HN 0.410 nan 8.150 nan 0.000 0.444 75 V N 0.020 119.908 119.914 -0.044 0.000 2.255 75 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 75 V C 2.663 178.670 176.094 -0.145 0.000 1.051 75 V CA 2.430 64.660 62.300 -0.117 0.000 1.018 75 V CB -0.874 30.899 31.823 -0.084 0.000 0.641 75 V HN 0.526 nan 8.190 nan 0.000 0.445 76 R N -0.053 120.397 120.500 -0.082 0.000 2.105 76 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 76 R C 2.460 178.715 176.300 -0.074 0.000 1.135 76 R CA 1.495 57.552 56.100 -0.070 0.000 0.967 76 R CB -0.820 29.458 30.300 -0.036 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.442 77 G N 0.894 109.656 108.800 -0.065 0.000 2.422 77 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 77 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 77 G C 1.428 176.282 174.900 -0.077 0.000 1.146 77 G CA 0.490 45.555 45.100 -0.058 0.000 0.769 77 G HN 0.172 nan 8.290 nan 0.000 0.547 78 I N 0.471 120.971 120.570 -0.116 0.000 2.226 78 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 78 I C 2.553 178.574 176.117 -0.160 0.000 1.100 78 I CA 0.791 62.002 61.300 -0.149 0.000 1.374 78 I CB -0.122 37.713 38.000 -0.275 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N -0.142 120.966 121.223 -0.192 0.000 2.275 79 L HA -0.114 4.226 4.340 -0.001 0.000 0.215 79 L C 2.336 179.161 176.870 -0.076 0.000 1.119 79 L CA 0.982 55.734 54.840 -0.147 0.000 0.790 79 L CB -0.490 41.482 42.059 -0.144 0.000 0.919 79 L HN 0.163 nan 8.230 nan 0.000 0.443 80 R N -0.539 119.922 120.500 -0.065 0.000 2.300 80 R HA 0.070 4.410 4.340 -0.001 0.000 0.199 80 R C 0.555 176.837 176.300 -0.030 0.000 0.920 80 R CA -0.087 55.989 56.100 -0.039 0.000 1.046 80 R CB 0.065 30.345 30.300 -0.034 0.000 0.984 80 R HN 0.197 nan 8.270 nan 0.000 0.493 81 N N 0.524 119.204 118.700 -0.034 0.000 2.425 81 N HA 0.136 4.876 4.740 -0.001 0.000 0.268 81 N C 0.410 175.914 175.510 -0.010 0.000 0.991 81 N CA 0.051 53.089 53.050 -0.019 0.000 0.931 81 N CB 1.785 40.260 38.487 -0.020 0.000 1.130 81 N HN -0.017 nan 8.380 nan 0.000 0.493 82 A N 5.518 128.336 122.820 -0.003 0.000 1.873 82 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 82 A C 1.956 179.548 177.584 0.013 0.000 1.193 82 A CA 1.743 53.783 52.037 0.005 0.000 0.629 82 A CB -0.479 18.524 19.000 0.005 0.000 0.826 82 A HN 0.874 nan 8.150 nan 0.000 0.447 83 K N -0.109 120.299 120.400 0.013 0.000 2.044 83 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 83 K C 1.945 178.562 176.600 0.029 0.000 1.049 83 K CA 1.749 58.047 56.287 0.019 0.000 0.927 83 K CB -0.764 31.747 32.500 0.018 0.000 0.713 83 K HN 0.489 nan 8.250 nan 0.000 0.443 84 L N 1.237 122.474 121.223 0.024 0.000 2.027 84 L HA -0.064 4.275 4.340 -0.001 0.000 0.206 84 L C 2.936 179.848 176.870 0.068 0.000 1.074 84 L CA 1.266 56.129 54.840 0.038 0.000 0.745 84 L CB -0.499 41.567 42.059 0.010 0.000 0.898 84 L HN 0.255 nan 8.230 nan 0.000 0.433 85 K N 0.034 120.457 120.400 0.038 0.000 2.097 85 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 85 K C 2.406 179.073 176.600 0.112 0.000 1.049 85 K CA 1.658 57.979 56.287 0.056 0.000 0.933 85 K CB -0.031 32.477 32.500 0.013 0.000 0.717 85 K HN 0.216 nan 8.250 nan 0.000 0.442 86 S N -0.058 115.689 115.700 0.077 0.000 2.383 86 S HA -0.088 4.381 4.470 -0.001 0.000 0.227 86 S C 1.931 176.587 174.600 0.092 0.000 1.026 86 S CA 1.305 59.549 58.200 0.073 0.000 0.981 86 S CB -0.211 63.015 63.200 0.044 0.000 0.818 86 S HN 0.164 nan 8.310 nan 0.000 0.472 87 V N 0.639 120.615 119.914 0.102 0.000 2.307 87 V HA -0.094 4.026 4.120 -0.001 0.000 0.245 87 V C 2.173 178.363 176.094 0.161 0.000 1.045 87 V CA 2.034 64.401 62.300 0.112 0.000 1.024 87 V CB -1.219 30.664 31.823 0.099 0.000 0.651 87 V HN 0.645 nan 8.190 nan 0.000 0.449 88 Y N 1.535 121.868 120.300 0.056 0.000 2.114 88 Y HA -0.299 4.249 4.550 -0.003 0.000 0.282 88 Y C 2.403 178.335 175.900 0.054 0.000 1.165 88 Y CA 2.218 60.353 58.100 0.059 0.000 1.148 88 Y CB -0.245 38.239 38.460 0.040 0.000 0.972 88 Y HN 0.294 nan 8.280 nan 0.000 0.504 89 D N -0.923 119.627 120.400 0.250 0.000 2.218 89 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 89 D C 2.335 178.669 176.300 0.056 0.000 0.976 89 D CA 1.512 55.597 54.000 0.142 0.000 0.853 89 D CB -0.389 40.492 40.800 0.135 0.000 0.939 89 D HN 0.484 nan 8.370 nan 0.000 0.481 90 S N -0.696 115.040 115.700 0.061 0.000 2.527 90 S HA 0.033 4.502 4.470 -0.001 0.000 0.222 90 S C 0.998 175.634 174.600 0.060 0.000 0.985 90 S CA -0.106 58.127 58.200 0.055 0.000 0.921 90 S CB -0.080 63.157 63.200 0.060 0.000 0.772 90 S HN 0.083 nan 8.310 nan 0.000 0.529 91 L N 2.798 124.030 121.223 0.016 0.000 2.399 91 L HA 0.387 4.726 4.340 -0.001 0.000 0.265 91 L C 0.585 177.419 176.870 -0.060 0.000 1.089 91 L CA -0.998 53.854 54.840 0.020 0.000 0.802 91 L CB 0.538 42.586 42.059 -0.017 0.000 1.180 91 L HN 0.356 nan 8.230 nan 0.000 0.454 92 D N 0.897 121.263 120.400 -0.056 0.000 2.384 92 D HA 0.065 4.705 4.640 -0.001 0.000 0.244 92 D C 0.743 176.945 176.300 -0.163 0.000 1.251 92 D CA -0.133 53.808 54.000 -0.100 0.000 0.961 92 D CB 1.235 41.972 40.800 -0.105 0.000 1.116 92 D HN 0.561 nan 8.370 nan 0.000 0.484 93 A N 0.351 123.090 122.820 -0.135 0.000 1.933 93 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 93 A C 2.373 179.854 177.584 -0.172 0.000 1.175 93 A CA 1.355 53.316 52.037 -0.127 0.000 0.628 93 A CB -0.807 18.166 19.000 -0.045 0.000 0.814 93 A HN 0.420 nan 8.150 nan 0.000 0.444 94 V N 0.009 119.762 119.914 -0.269 0.000 2.307 94 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 94 V C 2.581 178.362 176.094 -0.523 0.000 1.045 94 V CA 2.102 64.091 62.300 -0.519 0.000 1.024 94 V CB -0.837 30.533 31.823 -0.754 0.000 0.651 94 V HN 0.520 nan 8.190 nan 0.000 0.449 95 R N -0.153 120.098 120.500 -0.415 0.000 2.105 95 R HA -0.155 4.184 4.340 -0.001 0.000 0.239 95 R C 2.517 178.667 176.300 -0.251 0.000 1.135 95 R CA 1.442 57.336 56.100 -0.344 0.000 0.967 95 R CB -0.404 29.775 30.300 -0.200 0.000 0.861 95 R HN 0.463 nan 8.270 nan 0.000 0.442 96 R N 0.023 120.377 120.500 -0.243 0.000 2.103 96 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 96 R C 2.425 178.665 176.300 -0.100 0.000 1.142 96 R CA 1.762 57.709 56.100 -0.254 0.000 0.960 96 R CB -0.513 29.499 30.300 -0.480 0.000 0.858 96 R HN 0.287 nan 8.270 nan 0.000 0.439 97 C N -0.288 118.922 119.300 -0.149 0.000 2.413 97 C HA -0.103 4.356 4.460 -0.001 0.000 0.277 97 C C 2.896 177.789 174.990 -0.162 0.000 1.265 97 C CA 0.757 59.721 59.018 -0.090 0.000 1.752 97 C CB -0.982 26.774 27.740 0.027 0.000 1.998 97 C HN 0.617 nan 8.230 nan 0.000 0.489 98 A N -0.118 122.472 122.820 -0.382 0.000 1.902 98 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 98 A C 2.024 179.409 177.584 -0.332 0.000 1.181 98 A CA 1.611 53.294 52.037 -0.589 0.000 0.623 98 A CB -0.572 17.550 19.000 -1.463 0.000 0.818 98 A HN 0.500 nan 8.150 nan 0.000 0.443 99 L N -0.190 120.990 121.223 -0.073 0.000 2.109 99 L HA 0.013 4.353 4.340 -0.001 0.000 0.207 99 L C 2.138 179.075 176.870 0.112 0.000 1.086 99 L CA 1.411 56.381 54.840 0.216 0.000 0.760 99 L CB -0.374 41.880 42.059 0.324 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.242 120.384 120.570 0.093 0.000 2.226 100 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 100 I C 2.342 178.499 176.117 0.066 0.000 1.100 100 I CA 1.282 62.628 61.300 0.078 0.000 1.374 100 I CB -0.611 37.422 38.000 0.054 0.000 1.057 100 I HN 0.422 nan 8.210 nan 0.000 0.413 101 N N 1.473 120.186 118.700 0.022 0.000 2.104 101 N HA -0.200 4.539 4.740 -0.001 0.000 0.190 101 N C 1.942 177.525 175.510 0.121 0.000 1.024 101 N CA 1.779 54.861 53.050 0.054 0.000 0.853 101 N CB -0.110 38.395 38.487 0.031 0.000 1.008 101 N HN 0.287 nan 8.380 nan 0.000 0.424 102 M N -0.065 119.558 119.600 0.040 0.000 2.108 102 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 102 M C 2.197 178.453 176.300 -0.074 0.000 1.066 102 M CA 1.170 56.408 55.300 -0.104 0.000 1.107 102 M CB -0.242 32.181 32.600 -0.294 0.000 1.356 102 M HN -0.047 nan 8.290 nan 0.000 0.406 103 V N -0.199 119.709 119.914 -0.009 0.000 2.407 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 103 V C 2.102 178.234 176.094 0.065 0.000 1.055 103 V CA 1.800 64.102 62.300 0.004 0.000 1.049 103 V CB -0.814 31.014 31.823 0.008 0.000 0.662 103 V HN 0.368 nan 8.190 nan 0.000 0.455 104 F N 0.436 120.378 119.950 -0.014 0.000 2.171 104 F HA -0.196 4.330 4.527 -0.002 0.000 0.300 104 F C 2.534 178.357 175.800 0.039 0.000 1.090 104 F CA 2.211 60.225 58.000 0.023 0.000 1.293 104 F CB -0.072 38.959 39.000 0.051 0.000 1.013 104 F HN 0.101 nan 8.300 nan 0.000 0.486 105 Q N -0.110 119.862 119.800 0.286 0.000 2.096 105 Q HA -0.130 4.210 4.340 -0.001 0.000 0.197 105 Q C 1.882 177.926 176.000 0.074 0.000 0.964 105 Q CA 1.631 57.560 55.803 0.210 0.000 0.838 105 Q CB 0.020 28.912 28.738 0.256 0.000 0.906 105 Q HN 0.603 nan 8.270 nan 0.000 0.444 106 M N -2.108 117.496 119.600 0.006 0.000 2.347 106 M HA 0.372 4.851 4.480 -0.001 0.000 0.302 106 M C 0.238 176.518 176.300 -0.034 0.000 1.051 106 M CA 0.456 55.746 55.300 -0.016 0.000 0.988 106 M CB 1.271 33.833 32.600 -0.064 0.000 1.475 106 M HN 0.096 nan 8.290 nan 0.000 0.530 107 G N 1.867 110.636 108.800 -0.051 0.000 2.785 107 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.685 107 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.685 107 G C -0.040 174.833 174.900 -0.045 0.000 1.480 107 G CA 0.175 45.244 45.100 -0.053 0.000 0.915 107 G HN 0.624 nan 8.290 nan 0.000 0.576 108 E N -0.370 119.807 120.200 -0.039 0.000 2.058 108 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 108 E C 2.700 179.291 176.600 -0.015 0.000 0.997 108 E CA 2.125 58.507 56.400 -0.030 0.000 0.801 108 E CB -0.172 29.511 29.700 -0.029 0.000 0.746 108 E HN 0.662 nan 8.360 nan 0.000 0.450 109 T N -0.330 114.219 114.554 -0.008 0.000 2.652 109 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 109 T C 1.756 176.477 174.700 0.035 0.000 1.039 109 T CA 1.301 63.407 62.100 0.011 0.000 1.153 109 T CB -0.760 68.114 68.868 0.009 0.000 0.863 109 T HN 0.400 nan 8.240 nan 0.000 0.428 110 G N 0.981 109.802 108.800 0.034 0.000 2.440 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 110 G C 1.702 176.671 174.900 0.115 0.000 1.154 110 G CA 1.019 46.169 45.100 0.084 0.000 0.767 110 G HN 0.452 nan 8.290 nan 0.000 0.552 111 V N 1.416 121.309 119.914 -0.034 0.000 2.453 111 V HA -0.037 4.082 4.120 -0.001 0.000 0.247 111 V C 3.265 179.383 176.094 0.040 0.000 1.048 111 V CA 1.684 63.897 62.300 -0.145 0.000 1.049 111 V CB -0.673 31.014 31.823 -0.227 0.000 0.672 111 V HN 0.466 nan 8.190 nan 0.000 0.457 112 A N 0.764 123.611 122.820 0.045 0.000 2.070 112 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 112 A C 2.318 179.963 177.584 0.101 0.000 1.159 112 A CA 1.644 53.716 52.037 0.059 0.000 0.656 112 A CB -0.959 18.059 19.000 0.030 0.000 0.800 112 A HN 0.546 nan 8.150 nan 0.000 0.453 113 G N -1.545 107.347 108.800 0.153 0.000 2.509 113 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.218 113 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.218 113 G C 0.670 175.644 174.900 0.123 0.000 1.124 113 G CA 0.174 45.352 45.100 0.130 0.000 0.776 113 G HN 0.499 nan 8.290 nan 0.000 0.547 114 F N 2.078 122.006 119.950 -0.036 0.000 2.783 114 F HA 0.150 4.676 4.527 -0.002 0.000 0.338 114 F C 2.078 177.854 175.800 -0.039 0.000 1.178 114 F CA -0.488 57.489 58.000 -0.039 0.000 1.343 114 F CB -0.238 38.722 39.000 -0.068 0.000 1.496 114 F HN -0.048 nan 8.300 nan 0.000 0.583 115 T N -0.221 114.369 114.554 0.062 0.000 2.592 115 T HA -0.299 4.051 4.350 -0.001 0.000 0.267 115 T C 1.969 176.677 174.700 0.014 0.000 1.060 115 T CA 1.965 64.082 62.100 0.028 0.000 1.167 115 T CB -0.152 68.717 68.868 0.001 0.000 0.863 115 T HN 0.398 nan 8.240 nan 0.000 0.431 116 N N 1.042 119.739 118.700 -0.004 0.000 2.084 116 N HA -0.046 4.693 4.740 -0.001 0.000 0.190 116 N C 2.241 177.747 175.510 -0.007 0.000 1.030 116 N CA 1.349 54.391 53.050 -0.014 0.000 0.849 116 N CB -0.649 37.822 38.487 -0.027 0.000 1.012 116 N HN 0.351 nan 8.380 nan 0.000 0.423 117 S N 1.707 117.420 115.700 0.022 0.000 2.368 117 S HA -0.013 4.456 4.470 -0.001 0.000 0.225 117 S C 2.215 176.800 174.600 -0.026 0.000 1.030 117 S CA 0.692 58.903 58.200 0.018 0.000 0.999 117 S CB -0.411 62.842 63.200 0.089 0.000 0.844 117 S HN 0.242 nan 8.310 nan 0.000 0.459 118 L N 0.952 122.175 121.223 0.000 0.000 2.042 118 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 118 L C 2.845 179.698 176.870 -0.029 0.000 1.076 118 L CA 1.355 56.183 54.840 -0.020 0.000 0.749 118 L CB -0.498 41.569 42.059 0.014 0.000 0.893 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 R N 0.030 120.515 120.500 -0.025 0.000 2.096 119 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 119 R C 2.376 178.636 176.300 -0.068 0.000 1.139 119 R CA 1.807 57.884 56.100 -0.038 0.000 0.952 119 R CB -0.177 30.103 30.300 -0.033 0.000 0.854 119 R HN 0.313 nan 8.270 nan 0.000 0.436 120 M N 0.099 119.655 119.600 -0.073 0.000 2.132 120 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 120 M C 2.228 178.436 176.300 -0.153 0.000 1.065 120 M CA 1.533 56.767 55.300 -0.109 0.000 1.122 120 M CB -0.219 32.333 32.600 -0.082 0.000 1.365 120 M HN 0.162 nan 8.290 nan 0.000 0.411 121 L N -0.332 120.829 121.223 -0.103 0.000 2.083 121 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 121 L C 2.680 179.494 176.870 -0.094 0.000 1.083 121 L CA 1.334 56.144 54.840 -0.051 0.000 0.752 121 L CB -0.685 41.359 42.059 -0.026 0.000 0.899 121 L HN 0.415 nan 8.230 nan 0.000 0.433 122 Q N -0.074 119.685 119.800 -0.069 0.000 2.124 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 122 Q C 2.017 177.942 176.000 -0.126 0.000 0.977 122 Q CA 1.547 57.317 55.803 -0.054 0.000 0.850 122 Q CB 0.052 28.773 28.738 -0.028 0.000 0.901 122 Q HN 0.578 nan 8.270 nan 0.000 0.429 123 Q N -0.139 119.554 119.800 -0.178 0.000 2.482 123 Q HA -0.013 4.326 4.340 -0.001 0.000 0.209 123 Q C -0.379 175.389 176.000 -0.387 0.000 0.961 123 Q CA 0.237 55.908 55.803 -0.220 0.000 0.945 123 Q CB 0.341 28.970 28.738 -0.181 0.000 1.012 123 Q HN 0.177 nan 8.270 nan 0.000 0.515 124 K N 0.263 120.269 120.400 -0.656 0.000 3.117 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.269 124 K C -0.747 175.042 176.600 -1.352 0.000 1.098 124 K CA 0.515 55.938 56.287 -1.440 0.000 0.785 124 K CB -1.381 30.572 32.500 -0.913 0.000 1.242 124 K HN 0.265 nan 8.250 nan 0.000 0.491 125 R N 0.383 120.413 120.500 -0.784 0.000 2.825 125 R HA 0.106 4.445 4.340 -0.001 0.000 0.261 125 R C 0.749 176.901 176.300 -0.248 0.000 1.341 125 R CA -0.343 55.488 56.100 -0.448 0.000 1.353 125 R CB -0.147 30.007 30.300 -0.244 0.000 1.191 125 R HN 0.283 nan 8.270 nan 0.000 0.590 126 W N 0.903 122.202 121.300 -0.002 0.000 2.335 126 W HA -0.196 4.464 4.660 0.000 0.000 0.311 126 W C 1.136 177.665 176.519 0.015 0.000 1.213 126 W CA 0.549 57.901 57.345 0.012 0.000 1.274 126 W CB -0.051 29.425 29.460 0.027 0.000 1.148 126 W HN 0.412 nan 8.180 nan 0.000 0.498 127 D N 0.168 120.696 120.400 0.212 0.000 2.117 127 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 127 D C 1.788 178.133 176.300 0.075 0.000 0.982 127 D CA 1.598 55.673 54.000 0.125 0.000 0.828 127 D CB -0.349 40.503 40.800 0.087 0.000 0.967 127 D HN 0.141 nan 8.370 nan 0.000 0.464 128 E N 0.616 120.839 120.200 0.038 0.000 2.077 128 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 128 E C 2.015 178.627 176.600 0.020 0.000 0.989 128 E CA 1.193 57.599 56.400 0.010 0.000 0.800 128 E CB -0.339 29.346 29.700 -0.025 0.000 0.746 128 E HN 0.247 nan 8.360 nan 0.000 0.452 129 A N 1.089 123.929 122.820 0.033 0.000 1.969 129 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 129 A C 2.361 179.984 177.584 0.064 0.000 1.169 129 A CA 1.642 53.696 52.037 0.028 0.000 0.635 129 A CB -0.784 18.229 19.000 0.022 0.000 0.810 129 A HN 0.279 nan 8.150 nan 0.000 0.445 130 A N -0.593 122.291 122.820 0.105 0.000 1.933 130 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 130 A C 2.224 179.846 177.584 0.062 0.000 1.175 130 A CA 1.791 53.902 52.037 0.123 0.000 0.628 130 A CB -0.828 18.254 19.000 0.137 0.000 0.814 130 A HN 0.360 nan 8.150 nan 0.000 0.444 131 V N 0.986 120.919 119.914 0.031 0.000 2.358 131 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 131 V C 2.502 178.583 176.094 -0.022 0.000 1.047 131 V CA 2.075 64.367 62.300 -0.014 0.000 1.035 131 V CB -0.827 30.990 31.823 -0.009 0.000 0.658 131 V HN 0.757 nan 8.190 nan 0.000 0.452 132 N N 0.172 118.876 118.700 0.008 0.000 2.188 132 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 132 N C 1.869 177.415 175.510 0.061 0.000 1.018 132 N CA 1.291 54.349 53.050 0.012 0.000 0.858 132 N CB -0.049 38.445 38.487 0.012 0.000 0.989 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.762 122.065 121.223 0.133 0.000 2.191 133 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 133 L C 2.436 179.490 176.870 0.307 0.000 1.103 133 L CA 0.947 55.983 54.840 0.327 0.000 0.769 133 L CB -0.296 42.003 42.059 0.400 0.000 0.908 133 L HN 0.167 nan 8.230 nan 0.000 0.438 134 A N -0.507 122.309 122.820 -0.007 0.000 2.119 134 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 134 A C 1.345 178.758 177.584 -0.284 0.000 1.153 134 A CA 0.717 52.475 52.037 -0.465 0.000 0.692 134 A CB -0.229 18.287 19.000 -0.806 0.000 0.799 134 A HN 0.261 nan 8.150 nan 0.000 0.458 135 K N 1.767 122.127 120.400 -0.068 0.000 2.758 135 K HA 0.230 4.549 4.320 -0.001 0.000 0.250 135 K C -0.664 175.959 176.600 0.038 0.000 1.268 135 K CA 0.176 56.452 56.287 -0.019 0.000 1.228 135 K CB -0.132 32.348 32.500 -0.033 0.000 1.715 135 K HN 0.497 nan 8.250 nan 0.000 0.334 136 S N -1.285 114.500 115.700 0.141 0.000 2.550 136 S HA 0.283 4.753 4.470 -0.001 0.000 0.270 136 S C 0.574 175.330 174.600 0.261 0.000 1.145 136 S CA -1.166 57.145 58.200 0.185 0.000 0.852 136 S CB 2.112 65.538 63.200 0.376 0.000 1.119 136 S HN 0.434 nan 8.310 nan 0.000 0.465 137 R N -0.027 120.601 120.500 0.213 0.000 2.103 137 R HA -0.169 4.170 4.340 -0.001 0.000 0.242 137 R C 1.835 178.313 176.300 0.298 0.000 1.142 137 R CA 2.284 58.510 56.100 0.208 0.000 0.960 137 R CB -0.498 29.902 30.300 0.167 0.000 0.858 137 R HN 0.817 nan 8.270 nan 0.000 0.439 138 W N 0.616 122.050 121.300 0.223 0.000 2.301 138 W HA -0.337 4.323 4.660 0.000 0.000 0.325 138 W C 1.944 178.595 176.519 0.220 0.000 1.250 138 W CA 2.168 59.660 57.345 0.244 0.000 1.261 138 W CB -1.053 28.626 29.460 0.365 0.000 1.157 138 W HN 0.215 nan 8.180 nan 0.000 0.473 139 Y N 1.464 121.764 120.300 -0.001 0.000 2.181 139 Y HA -0.229 4.321 4.550 -0.001 0.000 0.288 139 Y C 2.231 178.046 175.900 -0.140 0.000 1.146 139 Y CA 2.715 60.654 58.100 -0.268 0.000 1.164 139 Y CB -0.982 37.434 38.460 -0.074 0.000 0.982 139 Y HN 0.049 nan 8.280 nan 0.000 0.515 140 N N -0.687 118.079 118.700 0.110 0.000 2.188 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 140 N C 1.678 177.144 175.510 -0.075 0.000 1.018 140 N CA 1.301 54.358 53.050 0.012 0.000 0.858 140 N CB -0.066 38.481 38.487 0.100 0.000 0.989 140 N HN 0.321 nan 8.380 nan 0.000 0.426 141 Q N -0.422 119.355 119.800 -0.038 0.000 2.062 141 Q HA 0.037 4.377 4.340 -0.001 0.000 0.196 141 Q C 0.593 176.530 176.000 -0.104 0.000 0.967 141 Q CA 1.173 56.951 55.803 -0.041 0.000 0.832 141 Q CB -0.308 28.449 28.738 0.032 0.000 0.899 141 Q HN 0.434 nan 8.270 nan 0.000 0.442 142 T N -1.647 112.798 114.554 -0.182 0.000 3.466 142 T HA 0.309 4.659 4.350 -0.001 0.000 0.297 142 T C -2.287 172.179 174.700 -0.391 0.000 1.640 142 T CA -1.618 60.354 62.100 -0.214 0.000 1.631 142 T CB 1.212 70.009 68.868 -0.119 0.000 0.928 142 T HN -0.070 nan 8.240 nan 0.000 0.688 143 P HA -0.114 nan 4.420 nan 0.000 0.216 143 P C 1.117 178.129 177.300 -0.480 0.000 1.150 143 P CA 1.166 63.847 63.100 -0.699 0.000 0.837 143 P CB 0.089 31.380 31.700 -0.682 0.000 0.786 144 N N -0.553 117.974 118.700 -0.289 0.000 2.142 144 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 144 N C 2.108 177.513 175.510 -0.175 0.000 1.023 144 N CA 0.519 53.450 53.050 -0.200 0.000 0.852 144 N CB -0.322 38.081 38.487 -0.141 0.000 0.998 144 N HN 0.076 nan 8.380 nan 0.000 0.424 145 R N 1.343 121.750 120.500 -0.155 0.000 2.070 145 R HA -0.075 4.264 4.340 -0.001 0.000 0.233 145 R C 2.188 178.417 176.300 -0.118 0.000 1.137 145 R CA 1.491 57.545 56.100 -0.076 0.000 0.945 145 R CB -0.308 30.000 30.300 0.013 0.000 0.845 145 R HN 0.151 nan 8.270 nan 0.000 0.430 146 A N 1.256 123.844 122.820 -0.387 0.000 1.917 146 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 146 A C 2.096 179.558 177.584 -0.203 0.000 1.182 146 A CA 1.895 53.514 52.037 -0.697 0.000 0.633 146 A CB -0.462 17.751 19.000 -1.312 0.000 0.819 146 A HN 0.417 nan 8.150 nan 0.000 0.448 147 K N -0.803 119.519 120.400 -0.129 0.000 2.057 147 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 147 K C 2.360 178.968 176.600 0.014 0.000 1.049 147 K CA 1.450 57.754 56.287 0.028 0.000 0.931 147 K CB -0.167 32.322 32.500 -0.018 0.000 0.714 147 K HN 0.428 nan 8.250 nan 0.000 0.440 148 R N 0.190 120.656 120.500 -0.056 0.000 2.081 148 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 148 R C 2.264 178.606 176.300 0.071 0.000 1.131 148 R CA 1.357 57.391 56.100 -0.110 0.000 0.960 148 R CB -0.459 29.620 30.300 -0.369 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.434 121.461 119.914 0.188 0.000 2.343 149 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 149 V C 2.277 178.523 176.094 0.253 0.000 1.051 149 V CA 1.662 64.112 62.300 0.250 0.000 1.036 149 V CB -0.382 31.716 31.823 0.458 0.000 0.654 149 V HN 0.269 nan 8.190 nan 0.000 0.451 150 I N -0.064 120.718 120.570 0.353 0.000 2.163 150 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 150 I C 2.569 178.836 176.117 0.250 0.000 1.085 150 I CA 1.983 63.518 61.300 0.391 0.000 1.347 150 I CB -0.613 37.578 38.000 0.320 0.000 1.044 150 I HN 0.306 nan 8.210 nan 0.000 0.408 151 T N -0.053 114.584 114.554 0.137 0.000 2.720 151 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 151 T C 1.868 176.579 174.700 0.018 0.000 1.037 151 T CA 2.035 64.175 62.100 0.067 0.000 1.144 151 T CB -0.372 68.513 68.868 0.028 0.000 0.864 151 T HN 0.392 nan 8.240 nan 0.000 0.444 152 T N 1.386 115.933 114.554 -0.012 0.000 2.720 152 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 152 T C 1.583 176.148 174.700 -0.224 0.000 1.037 152 T CA 1.157 63.154 62.100 -0.171 0.000 1.144 152 T CB -0.518 68.220 68.868 -0.217 0.000 0.864 152 T HN 0.406 nan 8.240 nan 0.000 0.444 153 F N 0.668 120.563 119.950 -0.091 0.000 2.259 153 F HA 0.106 4.632 4.527 -0.001 0.000 0.298 153 F C 2.760 178.441 175.800 -0.199 0.000 1.088 153 F CA 0.486 58.402 58.000 -0.140 0.000 1.358 153 F CB -0.058 38.963 39.000 0.035 0.000 1.040 153 F HN -0.063 nan 8.300 nan 0.000 0.505 154 R N 0.180 120.759 120.500 0.131 0.000 2.066 154 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 154 R C 2.233 178.474 176.300 -0.098 0.000 1.131 154 R CA 2.072 58.220 56.100 0.080 0.000 0.955 154 R CB -0.423 29.944 30.300 0.111 0.000 0.851 154 R HN 0.345 nan 8.270 nan 0.000 0.432 155 T N -4.545 109.922 114.554 -0.146 0.000 3.040 155 T HA 0.174 4.524 4.350 -0.001 0.000 0.252 155 T C 1.302 175.822 174.700 -0.301 0.000 1.064 155 T CA 0.646 62.638 62.100 -0.181 0.000 1.110 155 T CB 0.636 69.442 68.868 -0.104 0.000 0.921 155 T HN 0.396 nan 8.240 nan 0.000 0.480 156 G N 1.647 110.214 108.800 -0.389 0.000 2.143 156 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.248 156 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.248 156 G C 0.253 174.924 174.900 -0.382 0.000 0.991 156 G CA 0.863 45.699 45.100 -0.439 0.000 0.689 156 G HN 1.291 nan 8.290 nan 0.000 0.522 157 T N -4.658 109.694 114.554 -0.337 0.000 2.888 157 T HA 0.584 4.934 4.350 -0.001 0.000 0.288 157 T C 0.242 174.760 174.700 -0.303 0.000 1.063 157 T CA -0.512 61.417 62.100 -0.285 0.000 1.010 157 T CB 1.340 70.148 68.868 -0.100 0.000 1.214 157 T HN 0.315 nan 8.240 nan 0.000 0.533 158 W N 0.484 121.787 121.300 0.005 0.000 3.305 158 W HA 0.262 4.921 4.660 -0.001 0.000 0.392 158 W C 0.830 177.405 176.519 0.093 0.000 1.121 158 W CA -0.563 56.821 57.345 0.065 0.000 1.909 158 W CB 0.079 29.560 29.460 0.035 0.000 1.065 158 W HN 0.741 nan 8.180 nan 0.000 0.714 159 D N 0.799 121.317 120.400 0.196 0.000 2.158 159 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 159 D C 2.227 178.593 176.300 0.110 0.000 0.995 159 D CA 1.737 55.818 54.000 0.136 0.000 0.846 159 D CB -0.537 40.298 40.800 0.059 0.000 0.941 159 D HN 0.202 nan 8.370 nan 0.000 0.456 160 A N -0.595 122.275 122.820 0.083 0.000 2.121 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 160 A C 1.303 178.735 177.584 -0.254 0.000 1.154 160 A CA 0.881 52.861 52.037 -0.095 0.000 0.679 160 A CB -0.539 18.358 19.000 -0.171 0.000 0.795 160 A HN 0.292 nan 8.150 nan 0.000 0.458 161 Y N -1.182 119.189 120.300 0.119 0.000 2.467 161 Y HA 0.215 4.764 4.550 -0.001 0.000 0.250 161 Y C 1.704 177.635 175.900 0.053 0.000 1.155 161 Y CA 0.231 58.386 58.100 0.092 0.000 1.249 161 Y CB 0.419 38.960 38.460 0.134 0.000 1.146 161 Y HN 0.161 nan 8.280 nan 0.000 0.524 162 K N -0.133 120.362 120.400 0.158 0.000 2.444 162 K HA 0.013 4.332 4.320 -0.001 0.000 0.193 162 K C 0.965 177.596 176.600 0.051 0.000 1.024 162 K CA 0.164 56.513 56.287 0.103 0.000 1.077 162 K CB 0.155 32.719 32.500 0.106 0.000 0.833 162 K HN 0.193 nan 8.250 nan 0.000 0.517 163 N N 0.370 119.092 118.700 0.036 0.000 2.132 163 N HA -0.032 4.707 4.740 -0.001 0.000 0.187 163 N C 0.368 175.883 175.510 0.007 0.000 1.038 163 N CA 0.730 53.786 53.050 0.009 0.000 0.846 163 N CB -0.018 38.458 38.487 -0.019 0.000 1.012 163 N HN -0.059 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.016 0.000 0.813 164 L CB 0.000 42.073 42.059 0.024 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502