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 2rlb_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.602 176.600 0.003 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.706 29.700 0.009 0.000 0.812 4 K N 2.130 122.540 120.400 0.017 0.000 2.451 4 K HA 0.249 4.573 4.320 0.007 0.000 0.280 4 K C 0.089 176.699 176.600 0.017 0.000 1.020 4 K CA 0.576 56.905 56.287 0.071 0.000 1.008 4 K CB 1.361 33.950 32.500 0.148 0.000 0.917 4 K HN 0.068 nan 8.250 nan 0.000 0.478 5 T N 0.800 115.378 114.554 0.040 0.000 2.654 5 T HA 0.234 4.588 4.350 0.007 0.000 0.289 5 T C -0.534 174.206 174.700 0.066 0.000 1.062 5 T CA -0.563 61.452 62.100 -0.141 0.000 1.041 5 T CB 0.635 69.389 68.868 -0.190 0.000 1.417 5 T HN 0.600 nan 8.240 nan 0.000 0.510 6 c N 2.780 121.350 118.600 -0.049 0.000 2.642 6 c HA 0.369 4.943 4.570 0.007 0.000 0.420 6 c C -0.106 174.066 174.090 0.136 0.000 1.349 6 c CA -0.239 56.178 56.329 0.147 0.000 1.821 6 c CB -0.909 41.666 42.510 0.108 0.000 2.637 6 c HN 0.640 nan 8.230 nan 0.000 0.605 7 D N 2.996 123.487 120.400 0.151 0.000 2.308 7 D HA 0.514 5.158 4.640 0.007 0.000 0.242 7 D C -0.281 176.080 176.300 0.103 0.000 1.059 7 D CA -0.054 54.004 54.000 0.096 0.000 0.830 7 D CB 1.323 42.158 40.800 0.058 0.000 1.161 7 D HN 0.380 nan 8.370 nan 0.000 0.494 8 L N 0.873 122.150 121.223 0.089 0.000 2.375 8 L HA 0.429 4.773 4.340 0.007 0.000 0.268 8 L C 0.642 177.554 176.870 0.069 0.000 1.058 8 L CA -1.360 53.535 54.840 0.091 0.000 0.803 8 L CB 1.207 43.318 42.059 0.087 0.000 1.212 8 L HN 0.151 nan 8.230 nan 0.000 0.451 9 V N -0.565 119.389 119.914 0.067 0.000 2.763 9 V HA 0.690 4.814 4.120 0.007 0.000 0.306 9 V C 0.481 176.599 176.094 0.041 0.000 1.059 9 V CA 0.059 62.389 62.300 0.051 0.000 1.138 9 V CB -0.059 31.793 31.823 0.048 0.000 0.940 9 V HN 1.053 nan 8.190 nan 0.000 0.489 10 G N 2.378 111.198 108.800 0.032 0.000 2.674 10 G HA2 -0.041 3.922 3.960 0.007 0.000 0.686 10 G HA3 -0.041 3.922 3.960 0.007 0.000 0.686 10 G C -0.645 174.270 174.900 0.025 0.000 1.195 10 G CA -0.150 44.966 45.100 0.026 0.000 0.776 10 G HN 1.438 nan 8.290 nan 0.000 0.654 11 E N 0.655 120.867 120.200 0.020 0.000 2.409 11 E HA 0.318 4.672 4.350 0.007 0.000 0.257 11 E C 0.714 177.326 176.600 0.020 0.000 1.150 11 E CA -0.443 55.968 56.400 0.018 0.000 0.942 11 E CB 0.381 30.090 29.700 0.014 0.000 0.979 11 E HN 0.484 nan 8.360 nan 0.000 0.447 12 K N 1.150 121.561 120.400 0.019 0.000 2.530 12 K HA 0.004 4.328 4.320 0.007 0.000 0.280 12 K C 0.717 177.328 176.600 0.019 0.000 1.004 12 K CA 1.010 57.309 56.287 0.021 0.000 1.071 12 K CB 0.092 32.603 32.500 0.018 0.000 0.876 12 K HN 0.843 nan 8.250 nan 0.000 0.487 13 G N 2.426 111.239 108.800 0.021 0.000 2.199 13 G HA2 -0.251 3.713 3.960 0.007 0.000 0.254 13 G HA3 -0.251 3.713 3.960 0.007 0.000 0.254 13 G C 0.615 175.525 174.900 0.018 0.000 0.982 13 G CA -0.025 45.086 45.100 0.018 0.000 0.632 13 G HN 0.531 nan 8.290 nan 0.000 0.529 14 K N 0.693 121.105 120.400 0.019 0.000 2.387 14 K HA 0.270 4.594 4.320 0.007 0.000 0.203 14 K C 0.606 177.219 176.600 0.022 0.000 1.030 14 K CA 0.111 56.409 56.287 0.018 0.000 1.099 14 K CB 0.701 33.211 32.500 0.017 0.000 0.863 14 K HN 0.586 nan 8.250 nan 0.000 0.529 15 E N 1.254 121.470 120.200 0.027 0.000 2.373 15 E HA 0.051 4.405 4.350 0.007 0.000 0.263 15 E C -0.038 176.581 176.600 0.031 0.000 1.073 15 E CA -0.103 56.318 56.400 0.034 0.000 0.894 15 E CB 0.710 30.435 29.700 0.042 0.000 1.008 15 E HN -0.066 nan 8.360 nan 0.000 0.420 16 S N 1.764 117.485 115.700 0.035 0.000 2.537 16 S HA -0.056 4.418 4.470 0.007 0.000 0.286 16 S C 0.900 175.519 174.600 0.032 0.000 1.299 16 S CA -0.386 57.833 58.200 0.030 0.000 1.067 16 S CB 0.432 63.653 63.200 0.034 0.000 0.864 16 S HN 0.443 nan 8.310 nan 0.000 0.494 17 E N 4.427 124.641 120.200 0.024 0.000 2.110 17 E HA -0.116 4.238 4.350 0.007 0.000 0.193 17 E C 1.787 178.402 176.600 0.025 0.000 0.988 17 E CA 1.285 57.699 56.400 0.022 0.000 0.804 17 E CB -0.109 29.600 29.700 0.015 0.000 0.745 17 E HN 0.738 nan 8.360 nan 0.000 0.458 18 K N 0.728 121.143 120.400 0.025 0.000 2.026 18 K HA -0.128 4.196 4.320 0.007 0.000 0.208 18 K C 2.158 178.784 176.600 0.044 0.000 1.048 18 K CA 1.148 57.451 56.287 0.028 0.000 0.929 18 K CB -0.080 32.436 32.500 0.027 0.000 0.713 18 K HN 0.142 nan 8.250 nan 0.000 0.439 19 E N 0.868 121.103 120.200 0.059 0.000 2.106 19 E HA -0.144 4.210 4.350 0.007 0.000 0.192 19 E C 2.123 178.768 176.600 0.074 0.000 0.984 19 E CA 0.785 57.233 56.400 0.079 0.000 0.806 19 E CB -0.061 29.693 29.700 0.091 0.000 0.750 19 E HN 0.246 nan 8.360 nan 0.000 0.458 20 L N 0.525 121.784 121.223 0.060 0.000 2.046 20 L HA -0.173 4.171 4.340 0.007 0.000 0.208 20 L C 2.590 179.492 176.870 0.053 0.000 1.077 20 L CA 1.029 55.905 54.840 0.059 0.000 0.747 20 L CB -0.430 41.657 42.059 0.046 0.000 0.896 20 L HN 0.128 nan 8.230 nan 0.000 0.432 21 A N -0.290 122.554 122.820 0.039 0.000 1.898 21 A HA -0.172 4.152 4.320 0.007 0.000 0.216 21 A C 2.290 179.890 177.584 0.026 0.000 1.181 21 A CA 1.230 53.282 52.037 0.025 0.000 0.620 21 A CB -0.624 18.384 19.000 0.013 0.000 0.819 21 A HN 0.365 nan 8.150 nan 0.000 0.442 22 L N -0.906 120.338 121.223 0.036 0.000 2.056 22 L HA -0.144 4.200 4.340 0.007 0.000 0.207 22 L C 2.499 179.407 176.870 0.062 0.000 1.078 22 L CA 1.433 56.294 54.840 0.035 0.000 0.749 22 L CB -0.258 41.827 42.059 0.043 0.000 0.901 22 L HN 0.484 nan 8.230 nan 0.000 0.433 23 L N 0.459 121.740 121.223 0.097 0.000 2.012 23 L HA -0.285 4.059 4.340 0.007 0.000 0.210 23 L C 2.504 179.467 176.870 0.156 0.000 1.073 23 L CA 2.016 56.954 54.840 0.163 0.000 0.748 23 L CB -0.674 41.482 42.059 0.160 0.000 0.891 23 L HN 0.162 nan 8.230 nan 0.000 0.431 24 K N -0.691 119.758 120.400 0.082 0.000 2.097 24 K HA -0.235 4.089 4.320 0.007 0.000 0.206 24 K C 2.437 179.008 176.600 -0.049 0.000 1.049 24 K CA 1.479 57.781 56.287 0.025 0.000 0.933 24 K CB -0.223 32.287 32.500 0.017 0.000 0.717 24 K HN 0.321 nan 8.250 nan 0.000 0.442 25 R N 0.596 121.078 120.500 -0.031 0.000 2.120 25 R HA -0.071 4.273 4.340 0.007 0.000 0.234 25 R C 1.868 178.110 176.300 -0.097 0.000 1.123 25 R CA 1.137 57.202 56.100 -0.058 0.000 0.975 25 R CB -0.111 30.169 30.300 -0.034 0.000 0.866 25 R HN 0.245 nan 8.270 nan 0.000 0.446 26 L N 0.180 121.357 121.223 -0.078 0.000 2.552 26 L HA -0.009 4.335 4.340 0.007 0.000 0.227 26 L C 1.867 178.451 176.870 -0.476 0.000 1.146 26 L CA 0.475 55.256 54.840 -0.099 0.000 0.858 26 L CB -0.242 41.889 42.059 0.120 0.000 0.969 26 L HN 0.205 nan 8.230 nan 0.000 0.451 27 T N 0.941 115.030 114.554 -0.774 0.000 2.680 27 T HA -0.157 4.197 4.350 0.007 0.000 0.268 27 T C -0.461 173.662 174.700 -0.961 0.000 1.033 27 T CA 1.844 63.081 62.100 -1.438 0.000 1.152 27 T CB -1.188 67.280 68.868 -0.667 0.000 0.859 27 T HN 0.347 nan 8.240 nan 0.000 0.452 28 P HA 0.044 nan 4.420 nan 0.000 0.228 28 P C 1.196 178.398 177.300 -0.164 0.000 1.151 28 P CA 0.827 63.778 63.100 -0.249 0.000 0.770 28 P CB -0.263 31.348 31.700 -0.148 0.000 0.786 29 L N -2.590 118.535 121.223 -0.164 0.000 2.477 29 L HA 0.053 4.397 4.340 0.007 0.000 0.220 29 L C 2.321 179.271 176.870 0.133 0.000 1.106 29 L CA 0.268 55.131 54.840 0.039 0.000 0.851 29 L CB -0.757 41.378 42.059 0.126 0.000 0.994 29 L HN -0.167 nan 8.230 nan 0.000 0.462 30 F N 1.614 121.516 119.950 -0.080 0.000 2.120 30 F HA -0.294 4.237 4.527 0.006 0.000 0.300 30 F C 2.745 178.446 175.800 -0.166 0.000 1.095 30 F CA 1.371 59.291 58.000 -0.134 0.000 1.249 30 F CB -1.255 37.673 39.000 -0.120 0.000 0.995 30 F HN 0.360 nan 8.300 nan 0.000 0.480 31 Q N 0.740 120.570 119.800 0.051 0.000 2.436 31 Q HA -0.070 4.274 4.340 0.007 0.000 0.209 31 Q C 0.386 176.304 176.000 -0.137 0.000 0.965 31 Q CA 0.709 56.483 55.803 -0.048 0.000 0.910 31 Q CB -0.236 28.473 28.738 -0.047 0.000 0.980 31 Q HN 0.297 nan 8.270 nan 0.000 0.491 32 K N 0.925 121.214 120.400 -0.185 0.000 2.102 32 K HA 0.393 4.717 4.320 0.007 0.000 0.244 32 K C -0.645 175.596 176.600 -0.599 0.000 1.021 32 K CA -0.267 55.780 56.287 -0.401 0.000 0.913 32 K CB 1.491 33.719 32.500 -0.453 0.000 1.062 32 K HN -0.043 nan 8.250 nan 0.000 0.485 33 S N 0.822 116.008 115.700 -0.856 0.000 2.540 33 S HA 0.671 5.145 4.470 0.007 0.000 0.275 33 S C -1.751 172.254 174.600 -0.992 0.000 1.123 33 S CA -0.794 56.963 58.200 -0.738 0.000 0.907 33 S CB 0.452 63.429 63.200 -0.372 0.000 1.081 33 S HN 0.383 nan 8.310 nan 0.000 0.476 34 F N 2.080 121.887 119.950 -0.240 0.000 2.551 34 F HA 0.707 5.237 4.527 0.005 0.000 0.316 34 F C 0.224 175.924 175.800 -0.167 0.000 1.089 34 F CA -0.649 57.218 58.000 -0.220 0.000 0.915 34 F CB 1.849 40.597 39.000 -0.420 0.000 1.186 34 F HN 0.452 nan 8.300 nan 0.000 0.456 35 E N 1.233 121.603 120.200 0.284 0.000 2.356 35 E HA 0.578 4.932 4.350 0.007 0.000 0.275 35 E C -1.798 175.126 176.600 0.540 0.000 0.904 35 E CA -0.417 56.206 56.400 0.370 0.000 0.757 35 E CB 2.457 32.277 29.700 0.201 0.000 1.232 35 E HN 0.569 nan 8.360 nan 0.000 0.442 36 S N 1.801 117.834 115.700 0.555 0.000 2.562 36 S HA 0.477 4.950 4.470 0.007 0.000 0.274 36 S C -1.518 173.301 174.600 0.365 0.000 1.160 36 S CA -0.424 58.024 58.200 0.413 0.000 0.933 36 S CB 1.296 64.696 63.200 0.334 0.000 1.100 36 S HN 0.357 nan 8.310 nan 0.000 0.468 37 T N 4.103 118.805 114.554 0.247 0.000 2.771 37 T HA 0.709 5.063 4.350 0.007 0.000 0.281 37 T C -0.146 174.663 174.700 0.182 0.000 0.982 37 T CA -0.405 61.817 62.100 0.204 0.000 0.978 37 T CB 1.040 69.986 68.868 0.131 0.000 0.930 37 T HN 1.064 nan 8.240 nan 0.000 0.447 38 V N 0.005 120.044 119.914 0.209 0.000 3.181 38 V HA 1.068 5.192 4.120 0.007 0.000 0.308 38 V C 0.127 176.285 176.094 0.107 0.000 1.214 38 V CA -0.256 62.143 62.300 0.164 0.000 1.053 38 V CB 1.145 33.094 31.823 0.212 0.000 1.069 38 V HN 1.347 nan 8.190 nan 0.000 0.441 39 G N 1.000 109.834 108.800 0.056 0.000 2.756 39 G HA2 0.032 3.996 3.960 0.007 0.000 0.678 39 G HA3 0.032 3.996 3.960 0.007 0.000 0.678 39 G C -1.026 173.836 174.900 -0.062 0.000 1.349 39 G CA -0.003 45.085 45.100 -0.021 0.000 0.847 39 G HN 1.249 nan 8.290 nan 0.000 0.548 40 Q N -0.361 119.384 119.800 -0.092 0.000 2.375 40 Q HA 0.614 4.958 4.340 0.007 0.000 0.271 40 Q C 0.516 176.449 176.000 -0.112 0.000 1.074 40 Q CA -0.329 55.428 55.803 -0.078 0.000 0.808 40 Q CB 2.054 30.765 28.738 -0.046 0.000 1.327 40 Q HN 1.270 nan 8.270 nan 0.000 0.441 41 S N 1.368 117.012 115.700 -0.093 0.000 2.559 41 S HA 0.080 4.554 4.470 0.007 0.000 0.282 41 S C -1.508 173.050 174.600 -0.069 0.000 1.336 41 S CA -0.738 57.407 58.200 -0.091 0.000 1.037 41 S CB 0.072 63.238 63.200 -0.057 0.000 0.853 41 S HN 0.574 nan 8.310 nan 0.000 0.523 42 P HA 0.250 nan 4.420 nan 0.000 0.253 42 P C -0.647 176.578 177.300 -0.125 0.000 1.508 42 P CA 0.037 63.097 63.100 -0.067 0.000 0.883 42 P CB -0.117 31.567 31.700 -0.027 0.000 1.519 43 D N -0.154 120.115 120.400 -0.218 0.000 2.623 43 D HA 0.129 4.773 4.640 0.007 0.000 0.252 43 D C 0.308 176.091 176.300 -0.861 0.000 1.294 43 D CA -0.170 53.542 54.000 -0.479 0.000 0.824 43 D CB 0.375 41.014 40.800 -0.268 0.000 1.070 43 D HN 0.263 nan 8.370 nan 0.000 0.487 44 M N 1.211 120.501 119.600 -0.517 0.000 2.188 44 M HA 0.201 4.685 4.480 0.007 0.000 0.354 44 M C -1.404 174.647 176.300 -0.415 0.000 1.342 44 M CA 0.066 55.137 55.300 -0.383 0.000 1.117 44 M CB 0.394 32.901 32.600 -0.156 0.000 1.670 44 M HN -0.173 nan 8.290 nan 0.000 0.466 45 Y N 1.884 122.170 120.300 -0.024 0.000 2.524 45 Y HA 0.514 5.068 4.550 0.006 0.000 0.344 45 Y C -0.108 175.718 175.900 -0.125 0.000 1.012 45 Y CA -1.188 56.825 58.100 -0.145 0.000 1.068 45 Y CB 2.044 40.287 38.460 -0.361 0.000 1.249 45 Y HN 0.591 nan 8.280 nan 0.000 0.468 46 S N 1.679 117.390 115.700 0.017 0.000 2.566 46 S HA 0.527 5.001 4.470 0.007 0.000 0.324 46 S C -1.713 172.896 174.600 0.016 0.000 1.081 46 S CA -0.462 57.781 58.200 0.071 0.000 1.105 46 S CB -0.230 63.017 63.200 0.078 0.000 0.981 46 S HN 0.462 nan 8.310 nan 0.000 0.464 47 Y N 3.296 123.778 120.300 0.303 0.000 2.326 47 Y HA 0.506 5.059 4.550 0.006 0.000 0.337 47 Y C 0.168 176.272 175.900 0.339 0.000 1.023 47 Y CA -0.587 57.716 58.100 0.338 0.000 1.143 47 Y CB 1.391 40.162 38.460 0.517 0.000 1.183 47 Y HN 0.358 nan 8.280 nan 0.000 0.485 48 V N 5.639 125.745 119.914 0.320 0.000 2.409 48 V HA 0.354 4.478 4.120 0.007 0.000 0.291 48 V C -0.967 175.202 176.094 0.125 0.000 1.020 48 V CA -0.963 61.435 62.300 0.164 0.000 0.848 48 V CB 1.346 33.214 31.823 0.075 0.000 0.990 48 V HN 0.540 nan 8.190 nan 0.000 0.430 49 F N 5.793 125.595 119.950 -0.246 0.000 2.551 49 F HA 0.830 5.360 4.527 0.006 0.000 0.316 49 F C -0.289 175.467 175.800 -0.074 0.000 1.089 49 F CA -0.860 56.988 58.000 -0.253 0.000 0.915 49 F CB 1.653 40.239 39.000 -0.690 0.000 1.186 49 F HN 0.400 nan 8.300 nan 0.000 0.456 50 R N 3.840 123.968 120.500 -0.619 0.000 2.698 50 R HA 0.594 4.938 4.340 0.007 0.000 0.275 50 R C -1.848 174.062 176.300 -0.650 0.000 1.001 50 R CA -1.240 54.476 56.100 -0.639 0.000 0.896 50 R CB 2.449 32.543 30.300 -0.344 0.000 1.218 50 R HN 0.469 nan 8.270 nan 0.000 0.462 51 V N 2.110 121.746 119.914 -0.463 0.000 2.368 51 V HA 0.056 4.180 4.120 0.007 0.000 0.266 51 V C 0.529 176.448 176.094 -0.291 0.000 1.045 51 V CA -0.358 61.847 62.300 -0.158 0.000 0.899 51 V CB 0.765 32.629 31.823 0.069 0.000 1.006 51 V HN 1.059 nan 8.190 nan 0.000 0.470 52 c N 4.604 122.995 118.600 -0.347 0.000 4.358 52 c HA -0.129 4.445 4.570 0.007 0.000 0.287 52 c C 0.825 174.124 174.090 -1.319 0.000 1.414 52 c CA 0.425 56.250 56.329 -0.840 0.000 1.949 52 c CB -2.546 39.328 42.510 -1.061 0.000 1.274 52 c HN 0.884 nan 8.230 nan 0.000 0.793 53 R N -0.094 119.696 120.500 -1.183 0.000 2.774 53 R HA 0.519 4.863 4.340 0.007 0.000 0.272 53 R C -0.377 175.566 176.300 -0.595 0.000 1.000 53 R CA -0.795 54.746 56.100 -0.932 0.000 0.906 53 R CB 0.802 30.818 30.300 -0.474 0.000 1.227 53 R HN 0.336 nan 8.270 nan 0.000 0.468 54 E N 0.987 121.071 120.200 -0.193 0.000 2.493 54 E HA 0.107 4.461 4.350 0.007 0.000 0.255 54 E C 0.187 176.767 176.600 -0.034 0.000 0.999 54 E CA 0.441 56.893 56.400 0.086 0.000 0.934 54 E CB 0.768 30.520 29.700 0.085 0.000 0.940 54 E HN 0.636 nan 8.360 nan 0.000 0.473 55 A N 4.003 126.821 122.820 -0.003 0.000 2.197 55 A HA 0.338 4.662 4.320 0.007 0.000 0.210 55 A C 1.084 178.649 177.584 -0.032 0.000 1.180 55 A CA 0.499 52.514 52.037 -0.037 0.000 0.846 55 A CB 0.079 19.078 19.000 -0.003 0.000 0.884 55 A HN 0.621 nan 8.150 nan 0.000 0.487 56 G N -1.577 107.209 108.800 -0.023 0.000 2.535 56 G HA2 0.456 4.419 3.960 0.007 0.000 0.303 56 G HA3 0.456 4.419 3.960 0.007 0.000 0.303 56 G C 0.028 174.847 174.900 -0.134 0.000 1.237 56 G CA -0.215 44.849 45.100 -0.060 0.000 0.986 56 G HN 0.071 nan 8.290 nan 0.000 0.494 57 Q N -0.474 119.146 119.800 -0.301 0.000 2.175 57 Q HA 0.144 4.488 4.340 0.007 0.000 0.225 57 Q C -0.071 175.582 176.000 -0.577 0.000 0.837 57 Q CA -0.042 55.511 55.803 -0.415 0.000 1.032 57 Q CB 0.521 28.987 28.738 -0.452 0.000 1.137 57 Q HN 0.667 nan 8.270 nan 0.000 0.483 58 H N -0.770 118.290 119.070 -0.016 0.000 2.750 58 H HA 0.235 4.796 4.556 0.007 0.000 0.252 58 H C 0.119 175.433 175.328 -0.023 0.000 1.176 58 H CA -0.553 55.484 56.048 -0.019 0.000 0.987 58 H CB 0.897 30.646 29.762 -0.021 0.000 1.810 58 H HN -0.008 nan 8.280 nan 0.000 0.630 59 S N 0.832 116.556 115.700 0.039 0.000 3.581 59 S HA -0.201 4.273 4.470 0.007 0.000 0.354 59 S C 1.588 176.190 174.600 0.004 0.000 1.059 59 S CA 0.937 59.148 58.200 0.018 0.000 1.060 59 S CB -1.450 61.759 63.200 0.016 0.000 0.908 59 S HN 0.738 nan 8.310 nan 0.000 0.475 60 S N -0.088 115.615 115.700 0.006 0.000 2.593 60 S HA 0.434 4.908 4.470 0.007 0.000 0.217 60 S C 1.512 176.039 174.600 -0.122 0.000 0.966 60 S CA 0.642 58.820 58.200 -0.036 0.000 0.914 60 S CB 0.276 63.473 63.200 -0.004 0.000 0.776 60 S HN 2.048 nan 8.310 nan 0.000 0.523 61 G N 0.979 109.695 108.800 -0.141 0.000 2.147 61 G HA2 -0.097 3.867 3.960 0.007 0.000 0.244 61 G HA3 -0.097 3.867 3.960 0.007 0.000 0.244 61 G C 0.198 174.852 174.900 -0.410 0.000 1.005 61 G CA -0.126 44.745 45.100 -0.382 0.000 0.713 61 G HN 1.260 nan 8.290 nan 0.000 0.515 62 A N -0.267 122.482 122.820 -0.118 0.000 2.440 62 A HA 0.689 5.013 4.320 0.007 0.000 0.251 62 A C 1.549 179.165 177.584 0.053 0.000 1.089 62 A CA 1.135 53.130 52.037 -0.069 0.000 0.779 62 A CB 0.833 19.821 19.000 -0.020 0.000 1.022 62 A HN 1.455 nan 8.150 nan 0.000 0.492 63 G N 0.863 109.618 108.800 -0.075 0.000 2.719 63 G HA2 0.406 4.370 3.960 0.007 0.000 0.211 63 G HA3 0.406 4.370 3.960 0.007 0.000 0.211 63 G C 0.105 175.126 174.900 0.202 0.000 1.140 63 G CA 0.294 45.318 45.100 -0.128 0.000 0.790 63 G HN 0.679 nan 8.290 nan 0.000 0.529 64 L N 1.106 122.435 121.223 0.176 0.000 2.543 64 L HA 0.554 4.898 4.340 0.007 0.000 0.265 64 L C -1.050 175.880 176.870 0.099 0.000 0.945 64 L CA -1.038 53.928 54.840 0.212 0.000 0.869 64 L CB 2.320 44.513 42.059 0.223 0.000 1.294 64 L HN -0.000 nan 8.230 nan 0.000 0.405 65 V N 1.290 121.264 119.914 0.100 0.000 2.960 65 V HA 0.621 4.745 4.120 0.007 0.000 0.315 65 V C -0.965 175.162 176.094 0.055 0.000 1.087 65 V CA -0.638 61.691 62.300 0.048 0.000 0.982 65 V CB 1.800 33.639 31.823 0.026 0.000 1.039 65 V HN 0.884 nan 8.190 nan 0.000 0.437 66 Q N 2.320 122.075 119.800 -0.075 0.000 2.341 66 Q HA 0.602 4.946 4.340 0.007 0.000 0.268 66 Q C -1.487 174.406 176.000 -0.179 0.000 1.013 66 Q CA -0.611 55.014 55.803 -0.296 0.000 0.798 66 Q CB 1.678 30.151 28.738 -0.441 0.000 1.253 66 Q HN 0.877 nan 8.270 nan 0.000 0.457 67 I N 3.551 124.048 120.570 -0.122 0.000 2.315 67 I HA 0.127 4.301 4.170 0.007 0.000 0.291 67 I C -0.085 176.076 176.117 0.073 0.000 1.006 67 I CA -0.726 60.570 61.300 -0.006 0.000 1.265 67 I CB 1.563 39.571 38.000 0.014 0.000 1.387 67 I HN 0.555 nan 8.210 nan 0.000 0.475 68 Q N 6.636 126.501 119.800 0.108 0.000 2.307 68 Q HA 0.061 4.405 4.340 0.007 0.000 0.261 68 Q C 0.631 176.673 176.000 0.070 0.000 1.051 68 Q CA 0.181 56.076 55.803 0.153 0.000 0.911 68 Q CB 0.717 29.534 28.738 0.133 0.000 1.227 68 Q HN 0.307 nan 8.270 nan 0.000 0.418 69 K N 1.876 122.299 120.400 0.038 0.000 2.360 69 K HA -0.096 4.228 4.320 0.007 0.000 0.201 69 K C 1.401 178.005 176.600 0.007 0.000 1.046 69 K CA 1.261 57.557 56.287 0.014 0.000 0.945 69 K CB -0.101 32.395 32.500 -0.007 0.000 0.750 69 K HN 0.757 nan 8.250 nan 0.000 0.464 70 S N 1.401 117.103 115.700 0.004 0.000 2.428 70 S HA -0.077 4.397 4.470 0.007 0.000 0.230 70 S C 1.205 175.814 174.600 0.015 0.000 1.014 70 S CA 1.059 59.261 58.200 0.004 0.000 0.957 70 S CB -0.117 63.082 63.200 -0.001 0.000 0.784 70 S HN 0.393 nan 8.310 nan 0.000 0.499 71 N N -0.634 118.081 118.700 0.025 0.000 2.036 71 N HA 0.169 4.913 4.740 0.007 0.000 0.228 71 N C 1.074 176.604 175.510 0.034 0.000 1.368 71 N CA 0.559 53.625 53.050 0.027 0.000 0.846 71 N CB -0.105 38.398 38.487 0.027 0.000 1.145 71 N HN 0.600 nan 8.380 nan 0.000 0.502 72 G N 1.054 109.877 108.800 0.039 0.000 2.168 72 G HA2 -0.349 3.615 3.960 0.007 0.000 0.263 72 G HA3 -0.349 3.615 3.960 0.007 0.000 0.263 72 G C -0.006 174.932 174.900 0.062 0.000 0.977 72 G CA 0.604 45.731 45.100 0.045 0.000 0.659 72 G HN 0.546 nan 8.290 nan 0.000 0.533 73 K N 1.201 121.636 120.400 0.059 0.000 2.448 73 K HA 0.377 4.701 4.320 0.007 0.000 0.278 73 K C 0.514 177.154 176.600 0.067 0.000 1.009 73 K CA 0.130 56.454 56.287 0.061 0.000 0.995 73 K CB 0.462 32.988 32.500 0.043 0.000 0.917 73 K HN 0.452 nan 8.250 nan 0.000 0.481 74 E N 2.442 122.699 120.200 0.094 0.000 2.156 74 E HA 0.212 4.566 4.350 0.007 0.000 0.279 74 E C -1.047 175.575 176.600 0.036 0.000 0.965 74 E CA -0.503 55.948 56.400 0.084 0.000 0.789 74 E CB 0.941 30.750 29.700 0.181 0.000 1.098 74 E HN 0.508 nan 8.360 nan 0.000 0.397 75 T N 3.530 118.075 114.554 -0.016 0.000 2.779 75 T HA 0.257 4.611 4.350 0.007 0.000 0.280 75 T C -0.510 174.149 174.700 -0.068 0.000 0.987 75 T CA -0.574 61.494 62.100 -0.054 0.000 0.966 75 T CB 1.303 70.112 68.868 -0.097 0.000 0.933 75 T HN 0.272 nan 8.240 nan 0.000 0.442 76 V N 4.812 124.690 119.914 -0.059 0.000 2.455 76 V HA 0.096 4.220 4.120 0.007 0.000 0.273 76 V C 1.280 177.319 176.094 -0.092 0.000 1.045 76 V CA -0.041 62.225 62.300 -0.055 0.000 0.976 76 V CB 1.013 32.810 31.823 -0.044 0.000 0.993 76 V HN 0.834 nan 8.190 nan 0.000 0.475 77 V N 3.986 123.844 119.914 -0.093 0.000 2.599 77 V HA 0.327 4.451 4.120 0.007 0.000 0.245 77 V C 1.105 177.211 176.094 0.020 0.000 1.046 77 V CA 1.474 63.690 62.300 -0.140 0.000 1.065 77 V CB -0.053 31.648 31.823 -0.204 0.000 0.703 77 V HN 0.962 nan 8.190 nan 0.000 0.464 78 G N -0.416 108.421 108.800 0.062 0.000 2.742 78 G HA2 0.601 4.565 3.960 0.007 0.000 0.296 78 G HA3 0.601 4.565 3.960 0.007 0.000 0.296 78 G C -1.350 173.523 174.900 -0.044 0.000 1.436 78 G CA -0.827 44.342 45.100 0.116 0.000 0.928 78 G HN 0.059 nan 8.290 nan 0.000 0.520 79 R N 0.569 121.004 120.500 -0.109 0.000 2.460 79 R HA 0.349 4.693 4.340 0.007 0.000 0.303 79 R C 0.737 176.793 176.300 -0.406 0.000 0.968 79 R CA -0.861 55.056 56.100 -0.305 0.000 0.889 79 R CB 1.312 31.456 30.300 -0.261 0.000 1.123 79 R HN 0.621 nan 8.270 nan 0.000 0.455 80 F N 1.091 120.713 119.950 -0.546 0.000 2.771 80 F HA 0.012 4.543 4.527 0.007 0.000 0.299 80 F C 0.987 176.709 175.800 -0.129 0.000 1.177 80 F CA 0.127 57.848 58.000 -0.466 0.000 1.450 80 F CB -0.314 38.396 39.000 -0.485 0.000 1.114 80 F HN 0.457 nan 8.300 nan 0.000 0.587 81 N N 0.865 119.375 118.700 -0.317 0.000 2.370 81 N HA -0.026 4.718 4.740 0.007 0.000 0.198 81 N C -0.259 175.237 175.510 -0.024 0.000 1.156 81 N CA 0.164 53.132 53.050 -0.137 0.000 0.839 81 N CB -0.136 38.218 38.487 -0.220 0.000 0.989 81 N HN 0.541 nan 8.380 nan 0.000 0.468 82 E N 1.010 121.227 120.200 0.028 0.000 3.935 82 E HA 0.163 4.517 4.350 0.007 0.000 0.226 82 E C -1.053 175.670 176.600 0.205 0.000 1.220 82 E CA -0.223 56.231 56.400 0.091 0.000 1.226 82 E CB 1.162 30.900 29.700 0.063 0.000 1.237 82 E HN 0.111 nan 8.360 nan 0.000 0.417 83 T N 1.241 115.937 114.554 0.238 0.000 2.867 83 T HA 0.331 4.685 4.350 0.007 0.000 0.282 83 T C -0.410 174.416 174.700 0.209 0.000 1.000 83 T CA -0.435 61.852 62.100 0.312 0.000 1.042 83 T CB 1.877 70.963 68.868 0.364 0.000 0.973 83 T HN 0.204 nan 8.240 nan 0.000 0.465 84 Q N 2.798 122.715 119.800 0.195 0.000 2.347 84 Q HA 0.719 5.063 4.340 0.007 0.000 0.271 84 Q C -1.566 174.554 176.000 0.200 0.000 1.064 84 Q CA -0.912 55.010 55.803 0.198 0.000 0.800 84 Q CB 1.270 30.137 28.738 0.215 0.000 1.304 84 Q HN 0.810 nan 8.270 nan 0.000 0.438 85 I N 0.645 121.357 120.570 0.237 0.000 2.692 85 I HA 0.744 4.918 4.170 0.007 0.000 0.293 85 I C -1.407 174.886 176.117 0.294 0.000 1.200 85 I CA -1.057 60.344 61.300 0.169 0.000 1.036 85 I CB 1.629 39.690 38.000 0.101 0.000 1.258 85 I HN 0.618 nan 8.210 nan 0.000 0.421 86 F N 2.727 122.704 119.950 0.046 0.000 2.668 86 F HA 0.775 5.306 4.527 0.008 0.000 0.309 86 F C -1.273 174.466 175.800 -0.101 0.000 1.117 86 F CA -0.716 57.281 58.000 -0.004 0.000 0.951 86 F CB 1.485 40.505 39.000 0.033 0.000 1.323 86 F HN 0.758 nan 8.300 nan 0.000 0.451 87 Q N 1.178 120.903 119.800 -0.125 0.000 2.423 87 Q HA 0.866 5.210 4.340 0.007 0.000 0.278 87 Q C -1.036 174.451 176.000 -0.854 0.000 1.097 87 Q CA -1.122 54.341 55.803 -0.567 0.000 0.809 87 Q CB 2.722 31.244 28.738 -0.358 0.000 1.391 87 Q HN 1.108 nan 8.270 nan 0.000 0.428 88 G N 0.237 108.021 108.800 -1.694 0.000 2.971 88 G HA2 0.345 4.309 3.960 0.007 0.000 0.235 88 G HA3 0.345 4.309 3.960 0.007 0.000 0.235 88 G C 0.595 175.053 174.900 -0.736 0.000 1.351 88 G CA -0.252 44.063 45.100 -1.309 0.000 1.039 88 G HN 0.754 nan 8.290 nan 0.000 0.563 89 S N -0.113 115.382 115.700 -0.342 0.000 2.368 89 S HA -0.148 4.326 4.470 0.007 0.000 0.225 89 S C 1.225 175.757 174.600 -0.113 0.000 1.030 89 S CA 1.805 59.923 58.200 -0.136 0.000 0.999 89 S CB -0.218 62.988 63.200 0.011 0.000 0.844 89 S HN 0.825 nan 8.310 nan 0.000 0.459 90 N N 0.118 118.785 118.700 -0.055 0.000 2.475 90 N HA 0.160 4.904 4.740 0.007 0.000 0.272 90 N C -0.476 175.130 175.510 0.160 0.000 1.482 90 N CA -0.697 52.381 53.050 0.048 0.000 0.863 90 N CB -0.261 38.295 38.487 0.116 0.000 1.400 90 N HN 0.824 nan 8.380 nan 0.000 0.489 91 W N -0.235 121.055 121.300 -0.017 0.000 3.066 91 W HA 0.658 5.322 4.660 0.006 0.000 0.330 91 W C -2.097 174.384 176.519 -0.064 0.000 1.253 91 W CA -0.970 56.351 57.345 -0.039 0.000 1.187 91 W CB 0.556 29.990 29.460 -0.043 0.000 1.434 91 W HN -0.259 nan 8.180 nan 0.000 0.572 92 I N 2.639 123.328 120.570 0.200 0.000 2.569 92 I HA 0.370 4.544 4.170 0.007 0.000 0.290 92 I C -0.682 175.486 176.117 0.085 0.000 1.088 92 I CA -1.009 60.294 61.300 0.005 0.000 1.047 92 I CB 2.580 40.551 38.000 -0.048 0.000 1.237 92 I HN 0.426 nan 8.210 nan 0.000 0.421 93 M N 7.430 126.945 119.600 -0.141 0.000 2.227 93 M HA 0.570 5.054 4.480 0.007 0.000 0.335 93 M C -1.931 174.161 176.300 -0.346 0.000 1.053 93 M CA -0.645 54.471 55.300 -0.306 0.000 0.973 93 M CB 1.966 34.207 32.600 -0.598 0.000 1.623 93 M HN 0.584 nan 8.290 nan 0.000 0.434 94 L N 6.499 127.603 121.223 -0.199 0.000 2.346 94 L HA 0.722 5.066 4.340 0.007 0.000 0.276 94 L C -1.789 174.972 176.870 -0.182 0.000 1.006 94 L CA -0.569 54.170 54.840 -0.169 0.000 0.817 94 L CB 1.452 43.414 42.059 -0.162 0.000 1.272 94 L HN 0.789 nan 8.230 nan 0.000 0.421 95 I N 4.471 124.979 120.570 -0.105 0.000 2.499 95 I HA 0.308 4.482 4.170 0.007 0.000 0.288 95 I C -1.434 174.729 176.117 0.077 0.000 1.048 95 I CA -0.584 60.706 61.300 -0.017 0.000 1.062 95 I CB 1.837 39.891 38.000 0.090 0.000 1.238 95 I HN 0.450 nan 8.210 nan 0.000 0.426 96 Y N 5.629 126.010 120.300 0.135 0.000 2.334 96 Y HA 0.479 5.033 4.550 0.006 0.000 0.336 96 Y C 0.232 176.203 175.900 0.119 0.000 0.960 96 Y CA -1.125 57.054 58.100 0.133 0.000 1.164 96 Y CB 1.251 39.798 38.460 0.145 0.000 1.155 96 Y HN 0.418 nan 8.280 nan 0.000 0.478 97 K N 0.440 120.995 120.400 0.258 0.000 2.526 97 K HA 0.642 4.966 4.320 0.007 0.000 0.256 97 K C 0.650 177.320 176.600 0.117 0.000 1.035 97 K CA -0.411 55.982 56.287 0.176 0.000 1.011 97 K CB 0.749 33.333 32.500 0.140 0.000 1.343 97 K HN 0.734 nan 8.250 nan 0.000 0.510 98 G N -0.021 108.830 108.800 0.086 0.000 2.176 98 G HA2 -0.217 3.747 3.960 0.007 0.000 0.252 98 G HA3 -0.217 3.747 3.960 0.007 0.000 0.252 98 G C 0.368 175.277 174.900 0.014 0.000 1.024 98 G CA 0.057 45.179 45.100 0.036 0.000 0.755 98 G HN 0.765 nan 8.290 nan 0.000 0.507 99 G N -0.884 107.939 108.800 0.038 0.000 2.588 99 G HA2 0.478 4.442 3.960 0.007 0.000 0.278 99 G HA3 0.478 4.442 3.960 0.007 0.000 0.278 99 G C -0.100 174.788 174.900 -0.019 0.000 1.307 99 G CA -0.110 44.990 45.100 0.001 0.000 1.016 99 G HN 0.220 nan 8.290 nan 0.000 0.503 100 D N 0.389 120.757 120.400 -0.053 0.000 2.414 100 D HA 0.129 4.773 4.640 0.007 0.000 0.242 100 D C 0.657 176.919 176.300 -0.064 0.000 1.129 100 D CA 0.519 54.486 54.000 -0.055 0.000 0.885 100 D CB 0.852 41.611 40.800 -0.069 0.000 1.198 100 D HN 0.320 nan 8.370 nan 0.000 0.437 101 E N 0.706 120.899 120.200 -0.012 0.000 2.398 101 E HA 0.036 4.390 4.350 0.007 0.000 0.263 101 E C -0.314 176.308 176.600 0.037 0.000 1.046 101 E CA -0.056 56.369 56.400 0.041 0.000 0.908 101 E CB 0.503 30.246 29.700 0.072 0.000 0.963 101 E HN 0.322 nan 8.360 nan 0.000 0.431 102 Y N 1.253 121.612 120.300 0.098 0.000 2.314 102 Y HA -0.032 4.522 4.550 0.007 0.000 0.334 102 Y C 1.255 177.215 175.900 0.100 0.000 1.266 102 Y CA 0.243 58.413 58.100 0.117 0.000 1.391 102 Y CB 0.692 39.239 38.460 0.144 0.000 1.306 102 Y HN 0.551 nan 8.280 nan 0.000 0.558 103 D N -0.316 120.258 120.400 0.291 0.000 2.324 103 D HA -0.032 4.612 4.640 0.007 0.000 0.212 103 D C 0.631 177.016 176.300 0.142 0.000 0.984 103 D CA 0.886 54.990 54.000 0.174 0.000 0.885 103 D CB 0.318 41.197 40.800 0.131 0.000 0.996 103 D HN 0.561 nan 8.370 nan 0.000 0.505 104 N N -0.496 118.310 118.700 0.176 0.000 2.193 104 N HA 0.029 4.773 4.740 0.007 0.000 0.210 104 N C -0.174 175.239 175.510 -0.162 0.000 1.215 104 N CA 0.093 53.141 53.050 -0.003 0.000 0.901 104 N CB 1.093 39.532 38.487 -0.079 0.000 1.060 104 N HN 0.224 nan 8.380 nan 0.000 0.508 105 H N -0.904 118.147 119.070 -0.032 0.000 2.676 105 H HA 0.355 4.916 4.556 0.007 0.000 0.352 105 H C 0.724 175.889 175.328 -0.273 0.000 1.193 105 H CA -0.627 55.287 56.048 -0.224 0.000 1.243 105 H CB 1.126 30.607 29.762 -0.468 0.000 1.751 105 H HN -0.037 nan 8.280 nan 0.000 0.567 106 c N 1.427 119.944 118.600 -0.138 0.000 4.165 106 c HA -0.117 4.457 4.570 0.007 0.000 0.299 106 c C 1.671 175.760 174.090 -0.002 0.000 1.445 106 c CA 1.011 57.278 56.329 -0.104 0.000 2.029 106 c CB -2.641 39.747 42.510 -0.203 0.000 1.288 106 c HN 1.425 nan 8.230 nan 0.000 0.752 107 G N 0.068 108.869 108.800 0.002 0.000 2.258 107 G HA2 -0.342 3.622 3.960 0.007 0.000 0.274 107 G HA3 -0.342 3.622 3.960 0.007 0.000 0.274 107 G C 0.543 175.483 174.900 0.068 0.000 1.021 107 G CA 0.853 45.970 45.100 0.028 0.000 0.798 107 G HN 1.234 nan 8.290 nan 0.000 0.507 108 R N -1.612 118.953 120.500 0.107 0.000 3.770 108 R HA -0.212 4.131 4.340 0.007 0.000 0.305 108 R C 0.979 177.390 176.300 0.186 0.000 1.184 108 R CA 1.548 57.749 56.100 0.169 0.000 0.823 108 R CB -1.824 28.543 30.300 0.112 0.000 1.285 108 R HN 1.009 nan 8.270 nan 0.000 0.499 109 E N 0.740 121.065 120.200 0.209 0.000 2.392 109 E HA 0.134 4.488 4.350 0.007 0.000 0.256 109 E C -0.409 176.343 176.600 0.253 0.000 1.145 109 E CA -0.695 55.823 56.400 0.197 0.000 0.929 109 E CB 0.583 30.388 29.700 0.175 0.000 0.998 109 E HN 0.136 nan 8.360 nan 0.000 0.442 110 Q N 1.314 121.216 119.800 0.171 0.000 2.364 110 Q HA 0.107 4.451 4.340 0.007 0.000 0.267 110 Q C -0.076 176.028 176.000 0.173 0.000 0.999 110 Q CA -0.003 55.877 55.803 0.129 0.000 0.886 110 Q CB 0.699 29.489 28.738 0.088 0.000 1.243 110 Q HN 0.347 nan 8.270 nan 0.000 0.415 111 R N 1.308 121.857 120.500 0.083 0.000 2.863 111 R HA 0.236 4.580 4.340 0.007 0.000 0.273 111 R C 0.123 176.557 176.300 0.223 0.000 1.057 111 R CA 0.187 56.373 56.100 0.144 0.000 1.191 111 R CB 0.457 30.747 30.300 -0.015 0.000 1.104 111 R HN 0.522 nan 8.270 nan 0.000 0.519 112 R N -0.256 120.451 120.500 0.344 0.000 2.626 112 R HA 0.494 4.838 4.340 0.007 0.000 0.274 112 R C -2.009 174.543 176.300 0.419 0.000 1.031 112 R CA -0.509 55.791 56.100 0.334 0.000 0.898 112 R CB 2.064 32.560 30.300 0.326 0.000 1.222 112 R HN 0.696 nan 8.270 nan 0.000 0.455 113 A N 3.327 126.358 122.820 0.352 0.000 2.318 113 A HA 0.605 4.929 4.320 0.007 0.000 0.317 113 A C -1.154 176.582 177.584 0.254 0.000 1.159 113 A CA -0.599 51.664 52.037 0.376 0.000 0.799 113 A CB 1.710 20.864 19.000 0.257 0.000 1.194 113 A HN 0.360 nan 8.150 nan 0.000 0.479 114 V N 3.428 123.531 119.914 0.315 0.000 2.409 114 V HA 0.445 4.569 4.120 0.007 0.000 0.291 114 V C -0.525 175.644 176.094 0.125 0.000 1.020 114 V CA -0.453 61.930 62.300 0.138 0.000 0.848 114 V CB 1.501 33.378 31.823 0.090 0.000 0.990 114 V HN 0.641 nan 8.190 nan 0.000 0.430 115 V N 6.059 125.941 119.914 -0.053 0.000 2.378 115 V HA 0.467 4.591 4.120 0.007 0.000 0.288 115 V C -0.126 175.915 176.094 -0.089 0.000 1.016 115 V CA -0.538 61.701 62.300 -0.101 0.000 0.840 115 V CB 1.608 33.206 31.823 -0.375 0.000 0.994 115 V HN 0.883 nan 8.190 nan 0.000 0.431 116 M N 7.256 126.823 119.600 -0.054 0.000 2.063 116 M HA 0.548 5.032 4.480 0.007 0.000 0.348 116 M C -0.910 175.386 176.300 -0.007 0.000 1.180 116 M CA 0.062 55.331 55.300 -0.050 0.000 1.059 116 M CB 0.345 32.892 32.600 -0.089 0.000 1.544 116 M HN 0.521 nan 8.290 nan 0.000 0.447 117 I N 4.146 124.737 120.570 0.035 0.000 2.307 117 I HA 0.309 4.483 4.170 0.007 0.000 0.289 117 I C -0.135 176.042 176.117 0.100 0.000 1.021 117 I CA -0.369 60.961 61.300 0.050 0.000 1.224 117 I CB 1.042 39.067 38.000 0.042 0.000 1.376 117 I HN 0.622 nan 8.210 nan 0.000 0.470 118 S N 4.775 120.523 115.700 0.080 0.000 2.578 118 S HA 0.216 4.690 4.470 0.007 0.000 0.283 118 S C -0.192 174.458 174.600 0.084 0.000 1.195 118 S CA -0.639 57.624 58.200 0.105 0.000 1.050 118 S CB 1.588 64.831 63.200 0.071 0.000 1.012 118 S HN 0.793 nan 8.310 nan 0.000 0.511 119 c N 3.889 122.543 118.600 0.090 0.000 2.642 119 c HA 0.410 4.984 4.570 0.007 0.000 0.420 119 c C 0.013 174.142 174.090 0.065 0.000 1.349 119 c CA -0.206 56.159 56.329 0.061 0.000 1.821 119 c CB -1.080 41.460 42.510 0.050 0.000 2.637 119 c HN 0.849 nan 8.230 nan 0.000 0.605 120 N N 3.996 122.733 118.700 0.061 0.000 2.572 120 N HA 0.290 5.034 4.740 0.007 0.000 0.287 120 N C 0.315 175.860 175.510 0.058 0.000 1.136 120 N CA -0.493 52.613 53.050 0.094 0.000 0.900 120 N CB 0.837 39.391 38.487 0.111 0.000 1.484 120 N HN 0.808 nan 8.380 nan 0.000 0.526 121 R N 1.099 121.594 120.500 -0.008 0.000 2.316 121 R HA 0.065 4.409 4.340 0.007 0.000 0.202 121 R C 0.484 176.665 176.300 -0.199 0.000 1.029 121 R CA 0.642 56.663 56.100 -0.131 0.000 1.018 121 R CB 0.150 30.322 30.300 -0.212 0.000 0.888 121 R HN 0.563 nan 8.270 nan 0.000 0.471 122 H N -1.097 117.986 119.070 0.021 0.000 2.539 122 H HA 0.127 4.687 4.556 0.007 0.000 0.269 122 H C 0.334 175.679 175.328 0.029 0.000 0.980 122 H CA 0.560 56.622 56.048 0.023 0.000 1.152 122 H CB 0.879 30.655 29.762 0.024 0.000 1.407 122 H HN -0.034 nan 8.280 nan 0.000 0.564 123 T N 0.031 114.659 114.554 0.124 0.000 2.885 123 T HA 0.167 4.521 4.350 0.007 0.000 0.322 123 T C 0.315 175.060 174.700 0.075 0.000 1.387 123 T CA -0.658 61.502 62.100 0.099 0.000 1.041 123 T CB 1.489 70.426 68.868 0.115 0.000 1.287 123 T HN 0.020 nan 8.240 nan 0.000 0.491 124 L N 3.407 124.674 121.223 0.073 0.000 2.179 124 L HA 0.729 5.073 4.340 0.007 0.000 0.208 124 L C 0.559 177.488 176.870 0.098 0.000 1.096 124 L CA 1.804 56.683 54.840 0.065 0.000 0.779 124 L CB -0.457 41.634 42.059 0.054 0.000 0.922 124 L HN 0.874 nan 8.230 nan 0.000 0.443 125 A N -0.978 121.926 122.820 0.140 0.000 2.547 125 A HA 0.605 4.929 4.320 0.007 0.000 0.300 125 A C -1.518 176.203 177.584 0.228 0.000 1.061 125 A CA -0.627 51.514 52.037 0.173 0.000 0.808 125 A CB 0.565 19.758 19.000 0.323 0.000 1.304 125 A HN 0.110 nan 8.150 nan 0.000 0.393 126 D N 0.709 121.197 120.400 0.146 0.000 2.725 126 D HA 0.366 5.010 4.640 0.007 0.000 0.292 126 D C -0.636 175.747 176.300 0.137 0.000 1.288 126 D CA 0.185 54.295 54.000 0.183 0.000 0.784 126 D CB 1.012 41.901 40.800 0.147 0.000 1.308 126 D HN 0.593 nan 8.370 nan 0.000 0.429 127 N N 0.384 119.183 118.700 0.165 0.000 2.740 127 N HA -0.250 4.494 4.740 0.007 0.000 0.248 127 N C -0.376 175.222 175.510 0.146 0.000 1.062 127 N CA 0.377 53.507 53.050 0.133 0.000 0.704 127 N CB -1.842 36.691 38.487 0.076 0.000 0.968 127 N HN 0.313 nan 8.380 nan 0.000 0.547 128 F N 2.106 122.094 119.950 0.062 0.000 2.541 128 F HA 0.215 4.744 4.527 0.005 0.000 0.378 128 F C 0.598 176.463 175.800 0.109 0.000 1.068 128 F CA -0.339 57.692 58.000 0.051 0.000 1.199 128 F CB 0.299 39.382 39.000 0.137 0.000 1.091 128 F HN 0.165 nan 8.300 nan 0.000 0.555 129 N N 7.418 125.823 118.700 -0.491 0.000 2.397 129 N HA 0.374 5.118 4.740 0.007 0.000 0.291 129 N C -3.169 172.072 175.510 -0.449 0.000 1.065 129 N CA -1.912 50.902 53.050 -0.394 0.000 0.884 129 N CB 2.448 40.838 38.487 -0.162 0.000 1.551 129 N HN 0.198 nan 8.380 nan 0.000 0.487 130 P HA 0.090 nan 4.420 nan 0.000 0.276 130 P C 0.333 177.379 177.300 -0.423 0.000 1.235 130 P CA -0.314 62.460 63.100 -0.543 0.000 0.772 130 P CB 1.627 33.070 31.700 -0.428 0.000 0.871 131 V N 1.590 121.204 119.914 -0.500 0.000 2.690 131 V HA 0.096 4.220 4.120 0.007 0.000 0.240 131 V C 0.836 176.755 176.094 -0.291 0.000 1.078 131 V CA 1.497 63.610 62.300 -0.312 0.000 1.102 131 V CB -0.130 31.544 31.823 -0.249 0.000 0.800 131 V HN 0.785 nan 8.190 nan 0.000 0.479 132 S N -1.163 114.305 115.700 -0.388 0.000 2.627 132 S HA 0.460 4.934 4.470 0.007 0.000 0.268 132 S C -1.312 173.019 174.600 -0.448 0.000 1.130 132 S CA -0.791 57.207 58.200 -0.336 0.000 0.819 132 S CB 2.431 65.468 63.200 -0.272 0.000 1.100 132 S HN 0.321 nan 8.310 nan 0.000 0.465 133 E N 0.045 119.981 120.200 -0.439 0.000 2.224 133 E HA 0.490 4.844 4.350 0.007 0.000 0.265 133 E C -1.588 174.671 176.600 -0.569 0.000 0.878 133 E CA -0.335 55.692 56.400 -0.622 0.000 0.759 133 E CB 1.673 30.962 29.700 -0.685 0.000 1.164 133 E HN 0.587 nan 8.360 nan 0.000 0.414 134 E N 4.057 123.828 120.200 -0.716 0.000 2.073 134 E HA 0.169 4.523 4.350 0.007 0.000 0.269 134 E C -0.273 176.065 176.600 -0.437 0.000 0.917 134 E CA -0.285 55.765 56.400 -0.584 0.000 0.757 134 E CB 0.438 29.640 29.700 -0.830 0.000 1.111 134 E HN 0.574 nan 8.360 nan 0.000 0.410 135 R N 2.606 122.889 120.500 -0.362 0.000 2.600 135 R HA 0.346 4.690 4.340 0.007 0.000 0.392 135 R C 0.613 176.780 176.300 -0.223 0.000 1.032 135 R CA -0.054 55.803 56.100 -0.405 0.000 1.139 135 R CB 0.443 30.391 30.300 -0.586 0.000 1.400 135 R HN 0.395 nan 8.270 nan 0.000 0.566 136 G N 0.969 109.677 108.800 -0.153 0.000 3.434 136 G HA2 0.160 4.124 3.960 0.007 0.000 0.258 136 G HA3 0.160 4.124 3.960 0.007 0.000 0.258 136 G C -0.260 174.606 174.900 -0.057 0.000 1.128 136 G CA -0.318 44.740 45.100 -0.070 0.000 0.792 136 G HN 0.089 nan 8.290 nan 0.000 0.539 137 K N -0.275 120.086 120.400 -0.066 0.000 2.238 137 K HA 0.380 4.704 4.320 0.007 0.000 0.239 137 K C 1.251 177.833 176.600 -0.029 0.000 0.987 137 K CA -0.717 55.551 56.287 -0.031 0.000 0.857 137 K CB 2.374 34.874 32.500 -0.001 0.000 1.154 137 K HN -0.080 nan 8.250 nan 0.000 0.439 138 V N -1.853 118.054 119.914 -0.011 0.000 3.041 138 V HA -0.117 4.007 4.120 0.007 0.000 0.260 138 V C 0.370 176.470 176.094 0.010 0.000 1.105 138 V CA 0.916 63.212 62.300 -0.007 0.000 1.125 138 V CB -1.185 30.637 31.823 -0.002 0.000 0.730 138 V HN 0.897 nan 8.190 nan 0.000 0.479 139 Q N -2.091 117.724 119.800 0.024 0.000 2.687 139 Q HA 0.316 4.660 4.340 0.007 0.000 0.295 139 Q C -1.195 174.852 176.000 0.078 0.000 0.920 139 Q CA -0.386 55.447 55.803 0.051 0.000 0.766 139 Q CB 0.789 29.555 28.738 0.047 0.000 1.467 139 Q HN 0.112 nan 8.270 nan 0.000 0.415 140 D N -0.516 119.950 120.400 0.110 0.000 2.716 140 D HA -0.140 4.504 4.640 0.007 0.000 0.239 140 D C -0.639 175.823 176.300 0.270 0.000 1.125 140 D CA 0.796 54.888 54.000 0.154 0.000 0.681 140 D CB -1.735 39.128 40.800 0.106 0.000 1.070 140 D HN 0.585 nan 8.370 nan 0.000 0.432 141 c N 0.440 119.187 118.600 0.244 0.000 2.403 141 c HA 0.804 5.378 4.570 0.007 0.000 0.361 141 c C 0.427 174.787 174.090 0.450 0.000 1.274 141 c CA -0.397 56.065 56.329 0.222 0.000 2.433 141 c CB 0.276 42.805 42.510 0.032 0.000 2.323 141 c HN 0.410 nan 8.230 nan 0.000 0.614 142 F N -1.350 118.643 119.950 0.071 0.000 2.769 142 F HA 0.528 5.058 4.527 0.006 0.000 0.313 142 F C -1.895 173.931 175.800 0.043 0.000 1.146 142 F CA -1.551 56.537 58.000 0.146 0.000 0.934 142 F CB 0.245 39.316 39.000 0.120 0.000 1.283 142 F HN 0.453 nan 8.300 nan 0.000 0.443 143 Y N 2.281 122.671 120.300 0.150 0.000 2.330 143 Y HA 0.671 5.224 4.550 0.006 0.000 0.336 143 Y C -0.426 175.441 175.900 -0.055 0.000 1.036 143 Y CA -0.832 57.212 58.100 -0.094 0.000 1.125 143 Y CB 1.772 40.275 38.460 0.071 0.000 1.194 143 Y HN 0.725 nan 8.280 nan 0.000 0.469 144 L N 4.776 125.828 121.223 -0.286 0.000 2.307 144 L HA 0.704 5.048 4.340 0.007 0.000 0.284 144 L C -1.745 174.728 176.870 -0.661 0.000 1.023 144 L CA -0.625 54.112 54.840 -0.173 0.000 0.810 144 L CB 0.307 42.356 42.059 -0.017 0.000 1.231 144 L HN 0.396 nan 8.230 nan 0.000 0.423 145 F N 1.917 121.781 119.950 -0.143 0.000 2.603 145 F HA 0.662 5.192 4.527 0.006 0.000 0.317 145 F C -0.101 175.567 175.800 -0.220 0.000 1.066 145 F CA -0.722 57.113 58.000 -0.275 0.000 0.941 145 F CB 1.856 40.649 39.000 -0.346 0.000 1.291 145 F HN 0.402 nan 8.300 nan 0.000 0.472 146 E N 1.486 121.652 120.200 -0.057 0.000 2.343 146 E HA 0.732 5.086 4.350 0.007 0.000 0.270 146 E C -1.292 175.298 176.600 -0.017 0.000 0.895 146 E CA -1.065 55.307 56.400 -0.046 0.000 0.767 146 E CB 3.469 33.129 29.700 -0.067 0.000 1.248 146 E HN 0.632 nan 8.360 nan 0.000 0.440 147 M N 1.109 120.715 119.600 0.010 0.000 2.643 147 M HA 0.297 4.780 4.480 0.007 0.000 0.276 147 M C -2.147 174.164 176.300 0.019 0.000 1.200 147 M CA -0.654 54.664 55.300 0.029 0.000 0.863 147 M CB 2.382 34.996 32.600 0.022 0.000 1.711 147 M HN 0.371 nan 8.290 nan 0.000 0.492 148 D N 1.617 122.032 120.400 0.025 0.000 2.181 148 D HA 0.706 5.350 4.640 0.007 0.000 0.248 148 D C -1.392 174.930 176.300 0.038 0.000 1.020 148 D CA 0.154 54.179 54.000 0.041 0.000 0.891 148 D CB 2.129 42.965 40.800 0.060 0.000 1.187 148 D HN 0.525 nan 8.370 nan 0.000 0.443 149 S N -0.628 115.099 115.700 0.045 0.000 2.560 149 S HA 0.182 4.656 4.470 0.007 0.000 0.283 149 S C 0.661 175.282 174.600 0.035 0.000 1.141 149 S CA -0.435 57.791 58.200 0.042 0.000 0.902 149 S CB 0.938 64.157 63.200 0.032 0.000 1.104 149 S HN 0.298 nan 8.310 nan 0.000 0.454 150 S N 4.096 119.813 115.700 0.029 0.000 2.474 150 S HA 0.020 4.494 4.470 0.007 0.000 0.235 150 S C 1.634 176.232 174.600 -0.004 0.000 0.997 150 S CA 0.566 58.771 58.200 0.009 0.000 0.949 150 S CB -0.594 62.605 63.200 -0.001 0.000 0.766 150 S HN 0.704 nan 8.310 nan 0.000 0.517 151 L N 0.666 121.887 121.223 -0.002 0.000 2.362 151 L HA 0.116 4.460 4.340 0.007 0.000 0.219 151 L C 2.664 179.520 176.870 -0.023 0.000 1.134 151 L CA 0.893 55.723 54.840 -0.017 0.000 0.807 151 L CB -0.477 41.572 42.059 -0.015 0.000 0.927 151 L HN 0.493 nan 8.230 nan 0.000 0.447 152 A N -1.483 121.331 122.820 -0.010 0.000 2.251 152 A HA 0.078 4.402 4.320 0.007 0.000 0.209 152 A C 0.774 178.342 177.584 -0.026 0.000 1.187 152 A CA -0.242 51.783 52.037 -0.020 0.000 0.823 152 A CB -0.571 18.442 19.000 0.023 0.000 0.846 152 A HN 0.388 nan 8.150 nan 0.000 0.486 153 c N 0.317 118.905 118.600 -0.021 0.000 2.463 153 c HA 0.641 5.215 4.570 0.007 0.000 0.380 153 c C 1.031 175.099 174.090 -0.037 0.000 1.264 153 c CA -0.457 55.859 56.329 -0.021 0.000 2.161 153 c CB 0.662 43.161 42.510 -0.017 0.000 2.515 153 c HN 0.480 nan 8.230 nan 0.000 0.565 154 S N 0.000 115.678 115.700 -0.036 0.000 2.498 154 S HA 0.000 4.474 4.470 0.007 0.000 0.327 154 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 154 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517