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 3ho5_1_H DATA FIRST_RESID 38 DATA SEQUENCE KLTPLAYKQF IPNVAEKTLG ASGRYEGKIS RNSERFKELT PNYNPDIIFK DATA SEQUENCE DEENTGADRL MTQRCKDKLN ALAISVMNQW PGVKLRVTEG WDEDGHHSEE DATA SEQUENCE SLHYEGRAVD ITTSDRDRSK YGMLARLAVE AGFDWVYYES KAHIHCSVKA DATA SEQUENCE ENSV 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.597 176.600 -0.006 0.000 0.988 38 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 38 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 39 L N 4.148 125.366 121.223 -0.009 0.000 2.313 39 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 39 L C -0.264 176.610 176.870 0.007 0.000 1.028 39 L CA -0.682 54.154 54.840 -0.006 0.000 0.871 39 L CB 1.396 43.440 42.059 -0.025 0.000 1.242 39 L HN 0.193 nan 8.230 nan 0.000 0.434 40 T N 0.359 114.923 114.554 0.017 0.000 2.856 40 T HA 0.426 4.776 4.350 -0.000 0.000 0.292 40 T C -2.339 172.389 174.700 0.047 0.000 0.980 40 T CA -1.812 60.305 62.100 0.029 0.000 1.091 40 T CB 1.011 69.893 68.868 0.024 0.000 0.936 40 T HN 0.210 nan 8.240 nan 0.000 0.503 41 P HA 0.253 nan 4.420 nan 0.000 0.275 41 P C -0.396 176.971 177.300 0.112 0.000 1.227 41 P CA -0.732 62.432 63.100 0.106 0.000 0.781 41 P CB 0.570 32.352 31.700 0.135 0.000 0.906 42 L N 2.088 123.396 121.223 0.142 0.000 2.456 42 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 42 L C 1.157 178.150 176.870 0.206 0.000 1.189 42 L CA 0.392 55.326 54.840 0.156 0.000 0.846 42 L CB -0.209 41.954 42.059 0.174 0.000 1.111 42 L HN 0.471 nan 8.230 nan 0.000 0.475 43 A N 3.213 126.089 122.820 0.093 0.000 2.332 43 A HA 0.193 4.512 4.320 -0.000 0.000 0.258 43 A C -0.640 176.884 177.584 -0.099 0.000 1.087 43 A CA -0.337 51.709 52.037 0.015 0.000 0.802 43 A CB -0.104 18.888 19.000 -0.013 0.000 1.042 43 A HN 0.566 nan 8.150 nan 0.000 0.489 44 Y N 1.333 121.356 120.300 -0.462 0.000 2.717 44 Y HA 0.120 4.670 4.550 -0.000 0.000 0.330 44 Y C 1.025 176.742 175.900 -0.304 0.000 1.217 44 Y CA 0.955 58.596 58.100 -0.765 0.000 1.506 44 Y CB 0.298 38.390 38.460 -0.612 0.000 1.268 44 Y HN 0.821 nan 8.280 nan 0.000 0.561 45 K N 2.504 122.452 120.400 -0.754 0.000 3.341 45 K HA -0.319 4.001 4.320 -0.000 0.000 0.305 45 K C -0.245 176.410 176.600 0.092 0.000 1.270 45 K CA 1.158 57.230 56.287 -0.357 0.000 0.897 45 K CB -1.332 30.893 32.500 -0.458 0.000 1.264 45 K HN 0.923 nan 8.250 nan 0.000 0.468 46 Q N 0.379 120.202 119.800 0.038 0.000 2.261 46 Q HA 0.430 4.770 4.340 -0.000 0.000 0.252 46 Q C -0.553 175.527 176.000 0.133 0.000 0.915 46 Q CA -0.589 55.205 55.803 -0.016 0.000 0.915 46 Q CB 0.545 29.250 28.738 -0.056 0.000 1.204 46 Q HN 0.146 nan 8.270 nan 0.000 0.421 47 F N 2.519 122.472 119.950 0.005 0.000 2.520 47 F HA 0.683 5.210 4.527 -0.000 0.000 0.322 47 F C -1.014 174.686 175.800 -0.167 0.000 1.103 47 F CA -1.180 56.688 58.000 -0.220 0.000 0.926 47 F CB 0.828 39.532 39.000 -0.493 0.000 1.154 47 F HN 0.264 nan 8.300 nan 0.000 0.453 48 I N 4.620 125.129 120.570 -0.103 0.000 2.447 48 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 48 I C -2.340 173.810 176.117 0.056 0.000 1.023 48 I CA -2.409 58.888 61.300 -0.005 0.000 1.083 48 I CB 2.602 40.598 38.000 -0.007 0.000 1.245 48 I HN 0.416 nan 8.210 nan 0.000 0.434 49 P HA 0.019 nan 4.420 nan 0.000 0.272 49 P C -0.421 177.082 177.300 0.338 0.000 1.223 49 P CA -0.347 62.895 63.100 0.237 0.000 0.784 49 P CB 0.706 32.557 31.700 0.252 0.000 0.923 50 N N 1.197 120.004 118.700 0.178 0.000 3.105 50 N HA 0.104 4.844 4.740 -0.000 0.000 0.309 50 N C -0.315 175.401 175.510 0.342 0.000 1.291 50 N CA 0.010 53.127 53.050 0.111 0.000 1.153 50 N CB -1.055 37.385 38.487 -0.077 0.000 1.447 50 N HN 0.186 nan 8.380 nan 0.000 0.555 51 V N -3.131 117.118 119.914 0.558 0.000 3.167 51 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 51 V C 0.251 176.529 176.094 0.308 0.000 1.207 51 V CA -1.581 60.953 62.300 0.390 0.000 1.059 51 V CB 0.884 32.822 31.823 0.192 0.000 1.079 51 V HN 0.115 nan 8.190 nan 0.000 0.446 52 A N -0.023 122.783 122.820 -0.023 0.000 2.466 52 A HA 0.288 4.608 4.320 -0.000 0.000 0.238 52 A C 1.173 178.340 177.584 -0.694 0.000 1.074 52 A CA 0.712 52.528 52.037 -0.369 0.000 0.774 52 A CB -0.109 18.722 19.000 -0.283 0.000 1.015 52 A HN 1.158 nan 8.150 nan 0.000 0.498 53 E N 0.773 120.170 120.200 -1.339 0.000 2.085 53 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 53 E C 0.908 177.100 176.600 -0.680 0.000 0.994 53 E CA 1.592 57.011 56.400 -1.635 0.000 0.801 53 E CB -0.009 28.690 29.700 -1.668 0.000 0.743 53 E HN 0.609 nan 8.360 nan 0.000 0.453 54 K N 0.846 120.973 120.400 -0.455 0.000 2.487 54 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 54 K C 0.831 177.338 176.600 -0.154 0.000 1.027 54 K CA 0.564 56.713 56.287 -0.230 0.000 1.054 54 K CB 0.200 32.601 32.500 -0.165 0.000 0.824 54 K HN 0.268 nan 8.250 nan 0.000 0.510 55 T N -1.498 112.953 114.554 -0.173 0.000 2.828 55 T HA 0.172 4.522 4.350 -0.000 0.000 0.290 55 T C 1.465 176.135 174.700 -0.051 0.000 1.019 55 T CA -0.591 61.455 62.100 -0.089 0.000 1.031 55 T CB 1.179 70.008 68.868 -0.066 0.000 1.001 55 T HN -0.017 nan 8.240 nan 0.000 0.531 56 L N 1.182 122.392 121.223 -0.021 0.000 2.131 56 L HA 0.129 4.469 4.340 -0.000 0.000 0.210 56 L C 2.622 179.501 176.870 0.015 0.000 1.092 56 L CA 1.680 56.519 54.840 -0.003 0.000 0.759 56 L CB -0.807 41.253 42.059 0.002 0.000 0.903 56 L HN 1.016 nan 8.230 nan 0.000 0.435 57 G N -1.601 107.215 108.800 0.027 0.000 2.572 57 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 57 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 57 G C 1.042 175.995 174.900 0.089 0.000 1.133 57 G CA 0.666 45.800 45.100 0.057 0.000 0.791 57 G HN 0.518 nan 8.290 nan 0.000 0.538 58 A N 0.063 122.924 122.820 0.068 0.000 3.152 58 A HA 0.602 4.922 4.320 -0.000 0.000 0.206 58 A C 1.774 179.409 177.584 0.085 0.000 2.224 58 A CA 0.996 53.101 52.037 0.114 0.000 1.378 58 A CB -0.115 18.881 19.000 -0.007 0.000 1.222 58 A HN 0.111 nan 8.150 nan 0.000 0.419 59 S N -0.710 114.991 115.700 0.002 0.000 2.629 59 S HA 0.487 4.956 4.470 -0.000 0.000 0.236 59 S C 0.553 175.149 174.600 -0.006 0.000 1.010 59 S CA 0.516 58.735 58.200 0.030 0.000 0.981 59 S CB 0.056 63.296 63.200 0.066 0.000 0.919 59 S HN 1.859 nan 8.310 nan 0.000 0.514 60 G N 2.165 110.946 108.800 -0.031 0.000 2.855 60 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.352 60 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.352 60 G C -0.628 174.259 174.900 -0.023 0.000 1.415 60 G CA -0.863 44.223 45.100 -0.022 0.000 0.871 60 G HN 0.414 nan 8.290 nan 0.000 0.543 61 R N -0.783 119.714 120.500 -0.005 0.000 2.594 61 R HA 0.272 4.612 4.340 -0.000 0.000 0.272 61 R C 0.263 176.602 176.300 0.064 0.000 1.074 61 R CA -0.371 55.742 56.100 0.023 0.000 1.105 61 R CB 0.507 30.820 30.300 0.021 0.000 1.008 61 R HN 0.582 nan 8.270 nan 0.000 0.472 62 Y N 2.061 122.345 120.300 -0.026 0.000 2.569 62 Y HA -0.094 4.456 4.550 -0.000 0.000 0.332 62 Y C 0.706 176.617 175.900 0.018 0.000 1.120 62 Y CA 0.674 58.775 58.100 0.002 0.000 1.416 62 Y CB 0.500 38.965 38.460 0.008 0.000 1.210 62 Y HN 0.659 nan 8.280 nan 0.000 0.528 63 E N 3.819 123.786 120.200 -0.388 0.000 2.340 63 E HA 0.279 4.629 4.350 -0.000 0.000 0.194 63 E C 0.459 176.808 176.600 -0.417 0.000 0.996 63 E CA 0.522 56.747 56.400 -0.292 0.000 0.869 63 E CB 0.334 29.934 29.700 -0.168 0.000 0.835 63 E HN 0.916 nan 8.360 nan 0.000 0.493 64 G N 1.252 109.524 108.800 -0.879 0.000 2.337 64 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.310 64 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.310 64 G C -1.511 173.192 174.900 -0.329 0.000 1.534 64 G CA -1.041 43.723 45.100 -0.559 0.000 0.982 64 G HN -0.033 nan 8.290 nan 0.000 0.672 65 K N 0.159 120.583 120.400 0.039 0.000 2.350 65 K HA 0.485 4.805 4.320 -0.000 0.000 0.279 65 K C 0.099 176.810 176.600 0.185 0.000 1.027 65 K CA -0.289 56.129 56.287 0.218 0.000 0.969 65 K CB 0.286 32.905 32.500 0.198 0.000 0.954 65 K HN 0.345 nan 8.250 nan 0.000 0.474 66 I N 4.825 125.585 120.570 0.318 0.000 2.347 66 I HA 0.057 4.227 4.170 -0.000 0.000 0.283 66 I C 0.214 176.645 176.117 0.524 0.000 1.058 66 I CA -0.532 60.973 61.300 0.343 0.000 1.202 66 I CB 1.199 39.375 38.000 0.294 0.000 1.386 66 I HN 0.651 nan 8.210 nan 0.000 0.475 67 S N 5.303 121.194 115.700 0.319 0.000 2.645 67 S HA 0.331 4.801 4.470 -0.000 0.000 0.266 67 S C 1.159 175.821 174.600 0.104 0.000 1.258 67 S CA -0.625 57.747 58.200 0.287 0.000 0.990 67 S CB 1.743 65.007 63.200 0.106 0.000 0.967 67 S HN 0.702 nan 8.310 nan 0.000 0.556 68 R N 0.870 121.321 120.500 -0.082 0.000 2.096 68 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 68 R C 1.401 177.295 176.300 -0.675 0.000 1.127 68 R CA 1.694 57.312 56.100 -0.803 0.000 0.968 68 R CB -0.521 29.521 30.300 -0.431 0.000 0.861 68 R HN 0.814 nan 8.270 nan 0.000 0.440 69 N N 0.465 119.008 118.700 -0.261 0.000 2.383 69 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 69 N C -0.242 175.231 175.510 -0.063 0.000 1.141 69 N CA 0.072 53.035 53.050 -0.145 0.000 0.851 69 N CB 0.431 38.869 38.487 -0.082 0.000 0.976 69 N HN 0.228 nan 8.380 nan 0.000 0.465 70 S N -0.099 115.582 115.700 -0.031 0.000 2.669 70 S HA 0.191 4.661 4.470 -0.000 0.000 0.270 70 S C 1.022 175.666 174.600 0.073 0.000 1.225 70 S CA -0.603 57.620 58.200 0.039 0.000 0.991 70 S CB 2.141 65.386 63.200 0.074 0.000 0.987 70 S HN -0.019 nan 8.310 nan 0.000 0.552 71 E N 0.468 120.700 120.200 0.054 0.000 2.112 71 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 71 E C 1.988 178.615 176.600 0.045 0.000 0.979 71 E CA 1.003 57.429 56.400 0.045 0.000 0.814 71 E CB -0.084 29.629 29.700 0.021 0.000 0.762 71 E HN 0.670 nan 8.360 nan 0.000 0.460 72 R N -0.785 119.744 120.500 0.047 0.000 2.280 72 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 72 R C 1.700 178.007 176.300 0.012 0.000 1.043 72 R CA 0.569 56.682 56.100 0.021 0.000 1.006 72 R CB -0.259 30.054 30.300 0.022 0.000 0.885 72 R HN 0.237 nan 8.270 nan 0.000 0.467 73 F N 1.881 121.765 119.950 -0.110 0.000 2.293 73 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 73 F C 1.661 177.344 175.800 -0.195 0.000 1.086 73 F CA 1.351 59.229 58.000 -0.204 0.000 1.375 73 F CB 0.166 39.049 39.000 -0.196 0.000 1.045 73 F HN -0.212 nan 8.300 nan 0.000 0.516 74 K N 0.181 120.526 120.400 -0.091 0.000 2.283 74 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 74 K C 1.794 178.274 176.600 -0.199 0.000 1.048 74 K CA 1.423 57.622 56.287 -0.146 0.000 0.948 74 K CB -0.180 32.299 32.500 -0.035 0.000 0.742 74 K HN 0.399 nan 8.250 nan 0.000 0.458 75 E N 0.711 120.804 120.200 -0.179 0.000 2.150 75 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 75 E C 0.024 176.490 176.600 -0.222 0.000 0.985 75 E CA 0.421 56.725 56.400 -0.160 0.000 0.814 75 E CB -0.047 29.584 29.700 -0.114 0.000 0.752 75 E HN 0.214 nan 8.360 nan 0.000 0.466 76 L N 1.020 122.030 121.223 -0.356 0.000 2.380 76 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 76 L C 0.361 176.987 176.870 -0.407 0.000 1.138 76 L CA 0.019 54.610 54.840 -0.416 0.000 0.832 76 L CB 1.000 42.672 42.059 -0.645 0.000 1.124 76 L HN -0.139 nan 8.230 nan 0.000 0.454 77 T N 3.449 117.823 114.554 -0.300 0.000 2.881 77 T HA 0.516 4.866 4.350 -0.000 0.000 0.290 77 T C -2.691 171.834 174.700 -0.291 0.000 1.000 77 T CA -1.813 60.131 62.100 -0.260 0.000 0.978 77 T CB 1.757 70.523 68.868 -0.170 0.000 0.997 77 T HN 0.220 nan 8.240 nan 0.000 0.443 78 P HA 0.218 nan 4.420 nan 0.000 0.271 78 P C -0.752 176.139 177.300 -0.682 0.000 1.216 78 P CA -0.162 62.578 63.100 -0.600 0.000 0.771 78 P CB 0.165 31.363 31.700 -0.836 0.000 0.864 79 N N 2.047 120.392 118.700 -0.592 0.000 2.406 79 N HA 0.105 4.845 4.740 -0.000 0.000 0.251 79 N C -0.423 174.823 175.510 -0.440 0.000 1.069 79 N CA -0.264 52.578 53.050 -0.348 0.000 0.947 79 N CB 0.097 38.573 38.487 -0.020 0.000 1.111 79 N HN 0.368 nan 8.380 nan 0.000 0.497 80 Y N 1.541 121.822 120.300 -0.031 0.000 2.658 80 Y HA 0.205 4.755 4.550 -0.000 0.000 0.276 80 Y C 0.520 176.477 175.900 0.095 0.000 1.167 80 Y CA -0.776 57.325 58.100 0.001 0.000 1.230 80 Y CB -0.597 37.850 38.460 -0.021 0.000 1.144 80 Y HN 0.543 nan 8.280 nan 0.000 0.529 81 N N 3.411 122.274 118.700 0.272 0.000 2.374 81 N HA -0.054 4.686 4.740 -0.000 0.000 0.269 81 N C -1.567 174.079 175.510 0.227 0.000 1.310 81 N CA -0.698 52.486 53.050 0.223 0.000 0.877 81 N CB 1.047 39.655 38.487 0.202 0.000 1.096 81 N HN 0.124 nan 8.380 nan 0.000 0.484 82 P HA -0.024 nan 4.420 nan 0.000 0.230 82 P C -0.199 177.163 177.300 0.103 0.000 1.158 82 P CA 0.841 64.019 63.100 0.128 0.000 0.769 82 P CB 0.460 32.214 31.700 0.089 0.000 0.807 83 D N -0.172 120.284 120.400 0.093 0.000 2.342 83 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 83 D C 0.619 176.942 176.300 0.038 0.000 1.101 83 D CA 0.243 54.281 54.000 0.063 0.000 0.837 83 D CB 0.464 41.297 40.800 0.055 0.000 0.938 83 D HN 0.312 nan 8.370 nan 0.000 0.508 84 I N 1.600 122.194 120.570 0.040 0.000 2.447 84 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 84 I C -0.339 175.705 176.117 -0.121 0.000 1.023 84 I CA -0.841 60.398 61.300 -0.102 0.000 1.083 84 I CB 2.469 40.336 38.000 -0.222 0.000 1.245 84 I HN -0.336 nan 8.210 nan 0.000 0.434 85 I N 6.061 126.534 120.570 -0.162 0.000 2.379 85 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 85 I C -0.369 175.616 176.117 -0.220 0.000 1.063 85 I CA 0.058 61.312 61.300 -0.077 0.000 1.351 85 I CB -0.218 37.763 38.000 -0.033 0.000 1.410 85 I HN 0.338 nan 8.210 nan 0.000 0.505 86 F N 5.725 125.706 119.950 0.052 0.000 2.404 86 F HA 0.307 4.834 4.527 -0.000 0.000 0.354 86 F C 1.540 177.369 175.800 0.048 0.000 1.122 86 F CA -0.511 57.519 58.000 0.050 0.000 1.080 86 F CB 1.350 40.386 39.000 0.060 0.000 1.131 86 F HN 0.463 nan 8.300 nan 0.000 0.471 87 K N 1.247 121.749 120.400 0.169 0.000 2.057 87 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 87 K C 0.232 176.911 176.600 0.131 0.000 1.049 87 K CA 1.534 57.889 56.287 0.113 0.000 0.931 87 K CB -0.090 32.450 32.500 0.067 0.000 0.714 87 K HN 0.735 nan 8.250 nan 0.000 0.440 88 D N 0.781 121.278 120.400 0.162 0.000 2.802 88 D HA -0.153 4.487 4.640 -0.000 0.000 0.229 88 D C 0.861 177.221 176.300 0.100 0.000 1.203 88 D CA 0.934 55.016 54.000 0.137 0.000 0.712 88 D CB -0.555 40.328 40.800 0.139 0.000 0.973 88 D HN 0.599 nan 8.370 nan 0.000 0.407 89 E N 0.537 120.789 120.200 0.087 0.000 2.152 89 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 89 E C 1.328 177.969 176.600 0.069 0.000 0.983 89 E CA 1.214 57.654 56.400 0.067 0.000 0.818 89 E CB -0.252 29.481 29.700 0.054 0.000 0.758 89 E HN 0.539 nan 8.360 nan 0.000 0.467 90 E N 1.520 121.768 120.200 0.079 0.000 2.265 90 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 90 E C 0.674 177.317 176.600 0.072 0.000 0.996 90 E CA 0.738 57.183 56.400 0.074 0.000 0.832 90 E CB -0.373 29.376 29.700 0.081 0.000 0.756 90 E HN 0.402 nan 8.360 nan 0.000 0.491 91 N N -0.434 118.313 118.700 0.078 0.000 2.741 91 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 91 N C 0.238 175.796 175.510 0.080 0.000 1.112 91 N CA 0.889 53.983 53.050 0.074 0.000 0.750 91 N CB -0.757 37.765 38.487 0.059 0.000 1.119 91 N HN 0.419 nan 8.380 nan 0.000 0.561 92 T N -4.367 110.247 114.554 0.099 0.000 2.985 92 T HA 0.403 4.753 4.350 -0.000 0.000 0.254 92 T C 1.349 176.129 174.700 0.133 0.000 1.021 92 T CA 1.051 63.222 62.100 0.118 0.000 0.957 92 T CB 0.792 69.747 68.868 0.144 0.000 1.047 92 T HN 0.560 nan 8.240 nan 0.000 0.511 93 G N 1.206 110.076 108.800 0.117 0.000 2.143 93 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 93 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 93 G C 1.078 176.038 174.900 0.101 0.000 0.991 93 G CA 0.194 45.343 45.100 0.082 0.000 0.689 93 G HN 1.017 nan 8.290 nan 0.000 0.522 94 A N 0.168 123.112 122.820 0.205 0.000 1.933 94 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 94 A C 2.016 179.781 177.584 0.302 0.000 1.175 94 A CA 2.175 54.434 52.037 0.371 0.000 0.628 94 A CB -0.298 18.940 19.000 0.396 0.000 0.814 94 A HN 0.387 nan 8.150 nan 0.000 0.444 95 D N -0.391 120.134 120.400 0.208 0.000 2.263 95 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 95 D C 2.042 178.447 176.300 0.175 0.000 0.971 95 D CA 0.916 55.062 54.000 0.244 0.000 0.867 95 D CB -0.280 40.702 40.800 0.302 0.000 0.929 95 D HN 0.498 nan 8.370 nan 0.000 0.492 96 R N -0.240 120.167 120.500 -0.155 0.000 2.153 96 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 96 R C 0.717 176.854 176.300 -0.272 0.000 1.072 96 R CA 0.083 55.837 56.100 -0.576 0.000 0.990 96 R CB 0.038 29.833 30.300 -0.843 0.000 0.889 96 R HN 0.139 nan 8.270 nan 0.000 0.452 97 L N 2.776 123.926 121.223 -0.122 0.000 2.410 97 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 97 L C 0.233 177.089 176.870 -0.023 0.000 1.152 97 L CA 0.349 55.102 54.840 -0.146 0.000 0.855 97 L CB 0.545 42.466 42.059 -0.231 0.000 1.129 97 L HN 0.165 nan 8.230 nan 0.000 0.463 98 M N 0.708 120.257 119.600 -0.084 0.000 2.833 98 M HA 0.437 4.917 4.480 -0.000 0.000 0.270 98 M C -0.443 175.819 176.300 -0.064 0.000 1.209 98 M CA -0.960 54.333 55.300 -0.012 0.000 0.826 98 M CB 1.825 34.460 32.600 0.057 0.000 1.657 98 M HN 0.399 nan 8.290 nan 0.000 0.492 99 T N -1.537 112.999 114.554 -0.031 0.000 2.813 99 T HA 0.158 4.508 4.350 -0.000 0.000 0.297 99 T C 0.758 175.431 174.700 -0.046 0.000 1.036 99 T CA 0.093 62.164 62.100 -0.048 0.000 1.044 99 T CB 1.193 70.044 68.868 -0.027 0.000 0.993 99 T HN 0.848 nan 8.240 nan 0.000 0.535 100 Q N 0.535 120.302 119.800 -0.055 0.000 2.135 100 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 100 Q C 2.405 178.376 176.000 -0.050 0.000 0.981 100 Q CA 1.907 57.679 55.803 -0.051 0.000 0.856 100 Q CB -0.360 28.348 28.738 -0.050 0.000 0.902 100 Q HN 0.808 nan 8.270 nan 0.000 0.425 101 R N -1.132 119.339 120.500 -0.049 0.000 2.066 101 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 101 R C 2.469 178.712 176.300 -0.094 0.000 1.131 101 R CA 1.494 57.553 56.100 -0.067 0.000 0.955 101 R CB -0.919 29.350 30.300 -0.052 0.000 0.851 101 R HN 0.491 nan 8.270 nan 0.000 0.432 102 C N 1.174 120.449 119.300 -0.041 0.000 2.413 102 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 102 C C 2.276 177.265 174.990 -0.002 0.000 1.265 102 C CA 1.019 60.041 59.018 0.006 0.000 1.752 102 C CB -0.664 27.131 27.740 0.091 0.000 1.998 102 C HN 0.488 nan 8.230 nan 0.000 0.489 103 K N 0.423 120.818 120.400 -0.008 0.000 1.991 103 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 103 K C 1.683 178.264 176.600 -0.032 0.000 1.049 103 K CA 2.084 58.373 56.287 0.004 0.000 0.932 103 K CB -0.382 32.110 32.500 -0.013 0.000 0.717 103 K HN 0.520 nan 8.250 nan 0.000 0.441 104 D N 0.816 121.172 120.400 -0.074 0.000 2.104 104 D HA -0.156 4.483 4.640 -0.000 0.000 0.194 104 D C 1.844 178.053 176.300 -0.152 0.000 0.994 104 D CA 1.194 55.139 54.000 -0.093 0.000 0.830 104 D CB -0.036 40.708 40.800 -0.094 0.000 0.959 104 D HN 0.089 nan 8.370 nan 0.000 0.452 105 K N 0.403 120.622 120.400 -0.302 0.000 2.057 105 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 105 K C 2.255 178.656 176.600 -0.331 0.000 1.050 105 K CA 0.167 56.122 56.287 -0.552 0.000 0.935 105 K CB -0.715 30.989 32.500 -1.327 0.000 0.715 105 K HN 0.164 nan 8.250 nan 0.000 0.439 106 L N 2.026 123.188 121.223 -0.102 0.000 2.093 106 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 106 L C 1.574 178.505 176.870 0.101 0.000 1.085 106 L CA 1.502 56.461 54.840 0.198 0.000 0.755 106 L CB -0.411 41.801 42.059 0.256 0.000 0.904 106 L HN 0.110 nan 8.230 nan 0.000 0.435 107 N N -0.052 118.677 118.700 0.047 0.000 2.244 107 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 107 N C 1.819 177.345 175.510 0.026 0.000 1.016 107 N CA 1.330 54.406 53.050 0.043 0.000 0.866 107 N CB -0.420 38.087 38.487 0.033 0.000 0.980 107 N HN 0.472 nan 8.380 nan 0.000 0.430 108 A N 0.864 123.684 122.820 0.000 0.000 1.930 108 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 108 A C 2.162 179.761 177.584 0.025 0.000 1.175 108 A CA 0.839 52.874 52.037 -0.004 0.000 0.627 108 A CB -0.585 18.392 19.000 -0.039 0.000 0.815 108 A HN 0.222 nan 8.150 nan 0.000 0.443 109 L N -0.197 121.064 121.223 0.064 0.000 2.093 109 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 109 L C 2.613 179.526 176.870 0.072 0.000 1.085 109 L CA 1.977 56.878 54.840 0.102 0.000 0.755 109 L CB -0.917 41.270 42.059 0.213 0.000 0.904 109 L HN 0.339 nan 8.230 nan 0.000 0.435 110 A N 0.069 122.926 122.820 0.062 0.000 1.892 110 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 110 A C 2.235 179.844 177.584 0.043 0.000 1.188 110 A CA 2.375 54.441 52.037 0.048 0.000 0.631 110 A CB -0.963 18.063 19.000 0.043 0.000 0.822 110 A HN 0.541 nan 8.150 nan 0.000 0.447 111 I N 0.679 121.268 120.570 0.031 0.000 2.226 111 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 111 I C 2.813 178.933 176.117 0.005 0.000 1.100 111 I CA 1.651 62.963 61.300 0.019 0.000 1.374 111 I CB -0.377 37.629 38.000 0.011 0.000 1.057 111 I HN 0.480 nan 8.210 nan 0.000 0.413 112 S N 0.314 116.014 115.700 -0.000 0.000 2.406 112 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 112 S C 1.980 176.543 174.600 -0.061 0.000 1.020 112 S CA 0.742 58.921 58.200 -0.035 0.000 0.965 112 S CB -0.760 62.420 63.200 -0.033 0.000 0.798 112 S HN 0.239 nan 8.310 nan 0.000 0.488 113 V N 2.117 122.036 119.914 0.008 0.000 2.358 113 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 113 V C 2.624 178.782 176.094 0.108 0.000 1.047 113 V CA 2.058 64.408 62.300 0.084 0.000 1.035 113 V CB -0.759 31.185 31.823 0.201 0.000 0.658 113 V HN 0.470 nan 8.190 nan 0.000 0.452 114 M N 0.190 119.836 119.600 0.077 0.000 2.279 114 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 114 M C 2.021 178.338 176.300 0.029 0.000 1.062 114 M CA 1.821 57.165 55.300 0.073 0.000 1.099 114 M CB -0.470 32.162 32.600 0.053 0.000 1.394 114 M HN 0.463 nan 8.290 nan 0.000 0.426 115 N N -0.206 118.479 118.700 -0.025 0.000 2.290 115 N HA -0.162 4.578 4.740 -0.000 0.000 0.179 115 N C 1.654 177.079 175.510 -0.142 0.000 1.016 115 N CA 0.995 54.007 53.050 -0.064 0.000 0.871 115 N CB 0.092 38.539 38.487 -0.068 0.000 0.987 115 N HN 0.128 nan 8.380 nan 0.000 0.431 116 Q N -0.556 119.078 119.800 -0.277 0.000 2.046 116 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 116 Q C -0.603 175.038 176.000 -0.599 0.000 0.975 116 Q CA 1.153 56.594 55.803 -0.602 0.000 0.836 116 Q CB 0.113 28.185 28.738 -1.109 0.000 0.896 116 Q HN 0.327 nan 8.270 nan 0.000 0.428 117 W N 1.214 122.521 121.300 0.011 0.000 2.463 117 W HA 0.406 5.066 4.660 -0.000 0.000 0.316 117 W C -2.500 174.025 176.519 0.010 0.000 1.004 117 W CA -2.657 54.694 57.345 0.010 0.000 1.309 117 W CB 0.743 30.210 29.460 0.013 0.000 1.288 117 W HN 0.023 nan 8.180 nan 0.000 0.423 118 P HA 0.114 nan 4.420 nan 0.000 0.268 118 P C 0.983 178.353 177.300 0.117 0.000 1.205 118 P CA 1.180 64.348 63.100 0.113 0.000 0.771 118 P CB 0.725 32.471 31.700 0.076 0.000 0.858 119 G N 0.702 109.554 108.800 0.087 0.000 2.168 119 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.263 119 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.263 119 G C -0.070 174.874 174.900 0.074 0.000 0.977 119 G CA -0.003 45.139 45.100 0.069 0.000 0.659 119 G HN 0.545 nan 8.290 nan 0.000 0.533 120 V N 0.211 120.192 119.914 0.112 0.000 2.656 120 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 120 V C 0.178 176.347 176.094 0.125 0.000 1.051 120 V CA -0.772 61.594 62.300 0.111 0.000 0.893 120 V CB 1.963 33.869 31.823 0.139 0.000 0.999 120 V HN 0.324 nan 8.190 nan 0.000 0.426 121 K N 2.672 123.120 120.400 0.080 0.000 2.295 121 K HA 0.653 4.973 4.320 -0.000 0.000 0.239 121 K C -1.100 175.527 176.600 0.045 0.000 0.991 121 K CA -1.068 55.258 56.287 0.065 0.000 0.845 121 K CB 2.356 34.877 32.500 0.035 0.000 1.197 121 K HN 0.462 nan 8.250 nan 0.000 0.441 122 L N 1.849 123.086 121.223 0.025 0.000 2.360 122 L HA 0.217 4.557 4.340 -0.000 0.000 0.276 122 L C -0.277 176.529 176.870 -0.108 0.000 1.121 122 L CA 0.456 55.284 54.840 -0.021 0.000 0.845 122 L CB 0.362 42.411 42.059 -0.017 0.000 1.143 122 L HN 0.495 nan 8.230 nan 0.000 0.452 123 R N 3.812 124.238 120.500 -0.124 0.000 2.514 123 R HA 0.694 5.034 4.340 -0.000 0.000 0.301 123 R C -1.678 174.500 176.300 -0.204 0.000 0.962 123 R CA -0.740 55.262 56.100 -0.163 0.000 0.882 123 R CB 1.569 31.813 30.300 -0.094 0.000 1.143 123 R HN 0.564 nan 8.270 nan 0.000 0.452 124 V N 3.932 123.684 119.914 -0.271 0.000 2.417 124 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 124 V C 0.943 177.007 176.094 -0.050 0.000 1.024 124 V CA -0.327 61.857 62.300 -0.193 0.000 0.861 124 V CB 1.608 33.243 31.823 -0.312 0.000 0.985 124 V HN 1.089 nan 8.190 nan 0.000 0.436 125 T N 0.579 115.114 114.554 -0.031 0.000 3.042 125 T HA 0.304 4.654 4.350 -0.000 0.000 0.245 125 T C 0.405 175.123 174.700 0.031 0.000 1.029 125 T CA 0.030 62.124 62.100 -0.010 0.000 1.120 125 T CB 0.537 69.363 68.868 -0.070 0.000 0.917 125 T HN 0.495 nan 8.240 nan 0.000 0.467 126 E N 0.066 120.290 120.200 0.040 0.000 2.314 126 E HA 0.632 4.982 4.350 -0.000 0.000 0.272 126 E C -0.163 176.554 176.600 0.195 0.000 0.884 126 E CA -0.502 55.956 56.400 0.097 0.000 0.753 126 E CB 2.297 32.003 29.700 0.010 0.000 1.213 126 E HN 0.330 nan 8.360 nan 0.000 0.432 127 G N 1.066 110.018 108.800 0.253 0.000 2.890 127 G HA2 0.103 4.063 3.960 -0.000 0.000 0.199 127 G HA3 0.103 4.063 3.960 -0.000 0.000 0.199 127 G C -0.926 174.196 174.900 0.370 0.000 1.729 127 G CA -0.338 44.947 45.100 0.308 0.000 0.767 127 G HN 0.424 nan 8.290 nan 0.000 0.804 128 W N 2.130 123.525 121.300 0.160 0.000 2.190 128 W HA 0.567 5.227 4.660 -0.000 0.000 0.330 128 W C -0.946 175.691 176.519 0.196 0.000 1.299 128 W CA -0.055 57.391 57.345 0.169 0.000 1.215 128 W CB 1.015 30.557 29.460 0.136 0.000 1.147 128 W HN 0.301 nan 8.180 nan 0.000 0.563 129 D N 2.798 122.864 120.400 -0.557 0.000 2.646 129 D HA 0.179 4.819 4.640 -0.000 0.000 0.245 129 D C 0.314 176.126 176.300 -0.812 0.000 1.099 129 D CA -0.357 53.371 54.000 -0.453 0.000 0.849 129 D CB 1.561 42.365 40.800 0.007 0.000 1.448 129 D HN 0.597 nan 8.370 nan 0.000 0.489 130 E N 1.734 121.506 120.200 -0.715 0.000 2.572 130 E HA 0.084 4.434 4.350 -0.000 0.000 0.220 130 E C 0.033 176.435 176.600 -0.329 0.000 0.945 130 E CA -0.242 55.819 56.400 -0.565 0.000 1.070 130 E CB 0.406 29.785 29.700 -0.535 0.000 1.090 130 E HN 0.314 nan 8.360 nan 0.000 0.506 131 D N 1.827 122.035 120.400 -0.319 0.000 2.224 131 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 131 D C 1.322 177.370 176.300 -0.420 0.000 0.965 131 D CA 1.460 55.193 54.000 -0.445 0.000 0.852 131 D CB 0.229 40.555 40.800 -0.790 0.000 0.947 131 D HN 0.433 nan 8.370 nan 0.000 0.494 132 G N 0.997 109.673 108.800 -0.206 0.000 2.149 132 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.235 132 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.235 132 G C 0.232 175.205 174.900 0.123 0.000 1.018 132 G CA -0.038 45.034 45.100 -0.046 0.000 0.728 132 G HN 0.512 nan 8.290 nan 0.000 0.508 133 H N -0.062 119.059 119.070 0.086 0.000 2.592 133 H HA 0.240 4.796 4.556 -0.000 0.000 0.291 133 H C 1.144 176.204 175.328 -0.446 0.000 1.052 133 H CA 0.013 55.957 56.048 -0.174 0.000 1.175 133 H CB 0.239 29.830 29.762 -0.284 0.000 1.378 133 H HN 0.595 nan 8.280 nan 0.000 0.576 134 H N -1.102 118.076 119.070 0.179 0.000 3.220 134 H HA 0.182 4.738 4.556 -0.000 0.000 0.299 134 H C 0.187 175.572 175.328 0.094 0.000 1.604 134 H CA -0.691 55.382 56.048 0.041 0.000 1.260 134 H CB 1.066 30.709 29.762 -0.198 0.000 1.846 134 H HN 0.204 nan 8.280 nan 0.000 0.632 135 S N 0.398 116.193 115.700 0.159 0.000 2.593 135 S HA -0.008 4.462 4.470 -0.000 0.000 0.269 135 S C 1.152 175.831 174.600 0.131 0.000 1.334 135 S CA -0.534 57.718 58.200 0.087 0.000 1.015 135 S CB 1.151 64.355 63.200 0.006 0.000 0.912 135 S HN 0.574 nan 8.310 nan 0.000 0.541 136 E N 1.125 121.365 120.200 0.067 0.000 2.169 136 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 136 E C 0.191 176.789 176.600 -0.003 0.000 1.016 136 E CA 1.579 58.009 56.400 0.049 0.000 0.817 136 E CB -0.048 29.640 29.700 -0.019 0.000 0.736 136 E HN 0.816 nan 8.360 nan 0.000 0.462 137 E N 0.452 120.534 120.200 -0.197 0.000 3.651 137 E HA 0.165 4.515 4.350 -0.000 0.000 0.220 137 E C -1.036 175.245 176.600 -0.532 0.000 1.222 137 E CA -0.177 55.796 56.400 -0.711 0.000 1.114 137 E CB 1.229 30.306 29.700 -1.038 0.000 1.278 137 E HN -0.124 nan 8.360 nan 0.000 0.412 138 S N 0.960 116.517 115.700 -0.238 0.000 2.565 138 S HA 0.222 4.692 4.470 -0.000 0.000 0.274 138 S C 1.173 175.737 174.600 -0.061 0.000 1.309 138 S CA -0.483 57.551 58.200 -0.278 0.000 1.043 138 S CB 0.572 63.402 63.200 -0.617 0.000 0.939 138 S HN 0.502 nan 8.310 nan 0.000 0.504 139 L N 4.446 125.673 121.223 0.006 0.000 2.622 139 L HA 0.010 4.349 4.340 -0.000 0.000 0.233 139 L C 1.928 178.767 176.870 -0.052 0.000 1.156 139 L CA 0.345 55.225 54.840 0.067 0.000 0.866 139 L CB -0.551 41.537 42.059 0.048 0.000 0.980 139 L HN 0.776 nan 8.230 nan 0.000 0.448 140 H N -0.629 118.331 119.070 -0.183 0.000 2.389 140 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 140 H C 1.910 177.209 175.328 -0.049 0.000 1.081 140 H CA 1.582 57.471 56.048 -0.265 0.000 1.345 140 H CB 0.029 29.321 29.762 -0.783 0.000 1.393 140 H HN 0.317 nan 8.280 nan 0.000 0.520 141 Y N 1.306 121.721 120.300 0.191 0.000 2.497 141 Y HA -0.093 4.456 4.550 -0.000 0.000 0.292 141 Y C 1.931 178.061 175.900 0.382 0.000 1.137 141 Y CA 0.910 59.119 58.100 0.182 0.000 1.285 141 Y CB -0.148 38.448 38.460 0.226 0.000 0.991 141 Y HN 0.492 nan 8.280 nan 0.000 0.556 142 E N -1.503 118.969 120.200 0.452 0.000 2.603 142 E HA 0.344 4.694 4.350 -0.000 0.000 0.211 142 E C 1.189 177.954 176.600 0.276 0.000 0.995 142 E CA 0.344 56.944 56.400 0.333 0.000 0.990 142 E CB 0.252 30.030 29.700 0.130 0.000 1.036 142 E HN 0.175 nan 8.360 nan 0.000 0.475 143 G N 2.081 111.108 108.800 0.378 0.000 2.198 143 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 143 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 143 G C 0.704 175.673 174.900 0.115 0.000 1.042 143 G CA 0.386 45.644 45.100 0.264 0.000 0.791 143 G HN 0.316 nan 8.290 nan 0.000 0.502 144 R N -0.626 119.918 120.500 0.074 0.000 2.308 144 R HA 0.497 4.837 4.340 -0.000 0.000 0.202 144 R C 1.249 177.541 176.300 -0.014 0.000 0.898 144 R CA 0.846 56.969 56.100 0.039 0.000 1.046 144 R CB 0.580 30.905 30.300 0.043 0.000 1.026 144 R HN 0.601 nan 8.270 nan 0.000 0.512 145 A N 1.008 123.730 122.820 -0.164 0.000 2.356 145 A HA 0.640 4.960 4.320 -0.000 0.000 0.323 145 A C -0.468 176.892 177.584 -0.372 0.000 1.119 145 A CA -0.590 51.172 52.037 -0.459 0.000 0.790 145 A CB 1.492 19.921 19.000 -0.952 0.000 1.273 145 A HN 0.002 nan 8.150 nan 0.000 0.452 146 V N -1.124 118.592 119.914 -0.330 0.000 2.925 146 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 146 V C -1.602 174.475 176.094 -0.028 0.000 1.104 146 V CA -1.011 61.259 62.300 -0.049 0.000 0.954 146 V CB 2.180 33.984 31.823 -0.030 0.000 1.022 146 V HN 0.681 nan 8.190 nan 0.000 0.427 147 D N 4.145 124.610 120.400 0.108 0.000 2.392 147 D HA 0.636 5.276 4.640 -0.000 0.000 0.228 147 D C -0.177 176.081 176.300 -0.070 0.000 1.074 147 D CA 0.174 54.188 54.000 0.025 0.000 0.838 147 D CB 1.935 42.631 40.800 -0.172 0.000 1.067 147 D HN 0.888 nan 8.370 nan 0.000 0.511 148 I N -0.837 119.668 120.570 -0.109 0.000 2.693 148 I HA 0.761 4.931 4.170 -0.000 0.000 0.303 148 I C 0.101 176.039 176.117 -0.298 0.000 1.025 148 I CA -0.610 60.577 61.300 -0.188 0.000 1.086 148 I CB 2.305 40.180 38.000 -0.208 0.000 1.268 148 I HN 0.198 nan 8.210 nan 0.000 0.440 149 T N 0.033 114.405 114.554 -0.304 0.000 2.778 149 T HA 0.613 4.963 4.350 -0.000 0.000 0.293 149 T C -0.056 174.524 174.700 -0.200 0.000 1.144 149 T CA -0.407 61.419 62.100 -0.457 0.000 1.010 149 T CB 1.371 70.033 68.868 -0.344 0.000 1.325 149 T HN 0.873 nan 8.240 nan 0.000 0.515 150 T N -0.859 113.660 114.554 -0.057 0.000 2.918 150 T HA 0.419 4.769 4.350 -0.000 0.000 0.283 150 T C 1.706 176.401 174.700 -0.008 0.000 1.001 150 T CA -0.035 62.058 62.100 -0.012 0.000 1.041 150 T CB 1.078 69.898 68.868 -0.080 0.000 1.028 150 T HN 1.007 nan 8.240 nan 0.000 0.511 151 S N 1.100 116.791 115.700 -0.016 0.000 2.387 151 S HA -0.222 4.248 4.470 -0.000 0.000 0.230 151 S C 1.492 176.086 174.600 -0.010 0.000 1.035 151 S CA 1.448 59.641 58.200 -0.011 0.000 1.014 151 S CB -0.808 62.392 63.200 -0.000 0.000 0.836 151 S HN 0.925 nan 8.310 nan 0.000 0.466 152 D N 1.170 121.553 120.400 -0.028 0.000 2.317 152 D HA -0.087 4.553 4.640 -0.000 0.000 0.211 152 D C 0.631 176.914 176.300 -0.027 0.000 0.966 152 D CA 0.285 54.262 54.000 -0.038 0.000 0.876 152 D CB -0.754 40.002 40.800 -0.074 0.000 0.927 152 D HN 0.549 nan 8.370 nan 0.000 0.519 153 R N -0.039 120.470 120.500 0.014 0.000 3.418 153 R HA -0.167 4.173 4.340 -0.000 0.000 0.274 153 R C -1.006 175.267 176.300 -0.045 0.000 1.108 153 R CA 0.740 56.888 56.100 0.081 0.000 0.741 153 R CB -2.556 27.783 30.300 0.064 0.000 1.223 153 R HN 0.215 nan 8.270 nan 0.000 0.434 154 D N 0.204 120.508 120.400 -0.160 0.000 2.380 154 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 154 D C 1.133 177.006 176.300 -0.712 0.000 1.154 154 D CA -0.430 53.372 54.000 -0.330 0.000 0.859 154 D CB 0.742 41.359 40.800 -0.305 0.000 1.045 154 D HN 0.148 nan 8.370 nan 0.000 0.495 155 R N 1.569 121.620 120.500 -0.748 0.000 2.152 155 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 155 R C 1.827 177.718 176.300 -0.682 0.000 1.117 155 R CA 1.274 56.737 56.100 -1.061 0.000 0.981 155 R CB -0.100 29.916 30.300 -0.472 0.000 0.870 155 R HN 0.482 nan 8.270 nan 0.000 0.451 156 S N 0.389 115.844 115.700 -0.410 0.000 2.515 156 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 156 S C 1.499 176.004 174.600 -0.159 0.000 0.987 156 S CA 0.658 58.732 58.200 -0.210 0.000 0.936 156 S CB 0.121 63.231 63.200 -0.150 0.000 0.766 156 S HN 0.253 nan 8.310 nan 0.000 0.528 157 K N -0.522 119.703 120.400 -0.291 0.000 2.352 157 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 157 K C 0.956 177.594 176.600 0.063 0.000 1.038 157 K CA 0.104 56.263 56.287 -0.212 0.000 1.023 157 K CB -0.053 32.023 32.500 -0.708 0.000 0.840 157 K HN 0.315 nan 8.250 nan 0.000 0.519 158 Y N 0.721 120.962 120.300 -0.099 0.000 2.274 158 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 158 Y C 2.445 178.229 175.900 -0.194 0.000 1.145 158 Y CA 0.823 58.811 58.100 -0.188 0.000 1.203 158 Y CB -1.280 36.987 38.460 -0.323 0.000 0.984 158 Y HN 0.093 nan 8.280 nan 0.000 0.533 159 G N -0.300 108.616 108.800 0.195 0.000 2.421 159 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 159 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 159 G C 1.744 176.762 174.900 0.197 0.000 1.171 159 G CA 1.201 46.476 45.100 0.290 0.000 0.775 159 G HN 0.341 nan 8.290 nan 0.000 0.543 160 M N 0.132 119.878 119.600 0.244 0.000 2.254 160 M HA 0.186 4.666 4.480 -0.000 0.000 0.265 160 M C 2.114 178.569 176.300 0.260 0.000 1.066 160 M CA 0.925 56.376 55.300 0.251 0.000 1.123 160 M CB -0.333 32.488 32.600 0.368 0.000 1.388 160 M HN 0.175 nan 8.290 nan 0.000 0.425 161 L N 0.358 121.788 121.223 0.345 0.000 2.131 161 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 161 L C 2.202 179.111 176.870 0.065 0.000 1.092 161 L CA 2.063 57.059 54.840 0.261 0.000 0.759 161 L CB -1.173 41.007 42.059 0.202 0.000 0.903 161 L HN 0.304 nan 8.230 nan 0.000 0.435 162 A N -0.222 122.598 122.820 0.000 0.000 1.898 162 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 162 A C 2.427 180.016 177.584 0.008 0.000 1.181 162 A CA 1.550 53.557 52.037 -0.050 0.000 0.620 162 A CB -0.605 18.353 19.000 -0.071 0.000 0.819 162 A HN 0.466 nan 8.150 nan 0.000 0.442 163 R N 0.196 120.722 120.500 0.045 0.000 2.096 163 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 163 R C 1.772 178.094 176.300 0.037 0.000 1.127 163 R CA 1.579 57.704 56.100 0.042 0.000 0.968 163 R CB -0.953 29.373 30.300 0.045 0.000 0.861 163 R HN 0.505 nan 8.270 nan 0.000 0.440 164 L N -0.280 120.965 121.223 0.037 0.000 2.201 164 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 164 L C 2.337 179.255 176.870 0.080 0.000 1.105 164 L CA 1.191 56.050 54.840 0.032 0.000 0.775 164 L CB -0.481 41.586 42.059 0.014 0.000 0.913 164 L HN 0.331 nan 8.230 nan 0.000 0.440 165 A N -0.708 122.163 122.820 0.086 0.000 1.968 165 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 165 A C 2.290 180.019 177.584 0.242 0.000 1.169 165 A CA 1.067 53.208 52.037 0.172 0.000 0.638 165 A CB -0.481 18.490 19.000 -0.049 0.000 0.812 165 A HN 0.173 nan 8.150 nan 0.000 0.446 166 V N 0.387 120.375 119.914 0.123 0.000 2.307 166 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 166 V C 2.468 178.621 176.094 0.098 0.000 1.045 166 V CA 2.051 64.418 62.300 0.111 0.000 1.024 166 V CB -0.618 31.243 31.823 0.062 0.000 0.651 166 V HN 0.507 nan 8.190 nan 0.000 0.449 167 E N 0.374 120.616 120.200 0.070 0.000 2.208 167 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 167 E C 2.305 178.929 176.600 0.040 0.000 0.988 167 E CA 1.244 57.670 56.400 0.043 0.000 0.828 167 E CB -0.489 29.223 29.700 0.020 0.000 0.763 167 E HN 0.564 nan 8.360 nan 0.000 0.478 168 A N 0.355 123.218 122.820 0.072 0.000 2.019 168 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 168 A C 1.850 179.408 177.584 -0.044 0.000 1.164 168 A CA 1.872 53.933 52.037 0.040 0.000 0.644 168 A CB -0.322 18.756 19.000 0.129 0.000 0.805 168 A HN 0.354 nan 8.150 nan 0.000 0.449 169 G N -3.288 105.512 108.800 0.001 0.000 2.159 169 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.170 169 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.170 169 G C -0.053 174.815 174.900 -0.054 0.000 1.007 169 G CA -0.251 44.823 45.100 -0.043 0.000 0.672 169 G HN 0.254 nan 8.290 nan 0.000 0.507 170 F N 2.087 122.055 119.950 0.029 0.000 2.578 170 F HA 0.246 4.773 4.527 -0.000 0.000 0.376 170 F C 1.560 177.410 175.800 0.083 0.000 1.085 170 F CA 0.382 58.409 58.000 0.044 0.000 1.260 170 F CB 0.696 39.714 39.000 0.030 0.000 1.095 170 F HN 0.018 nan 8.300 nan 0.000 0.573 171 D N 1.940 122.511 120.400 0.286 0.000 2.310 171 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 171 D C -0.291 176.238 176.300 0.382 0.000 0.965 171 D CA 1.219 55.369 54.000 0.250 0.000 0.879 171 D CB 0.110 41.018 40.800 0.181 0.000 0.921 171 D HN 0.508 nan 8.370 nan 0.000 0.510 172 W N 0.512 121.917 121.300 0.175 0.000 3.544 172 W HA 0.291 4.951 4.660 -0.000 0.000 0.326 172 W C -1.824 174.797 176.519 0.170 0.000 1.137 172 W CA -0.586 56.857 57.345 0.164 0.000 1.252 172 W CB 0.841 30.380 29.460 0.133 0.000 1.302 172 W HN -0.479 nan 8.180 nan 0.000 0.467 173 V N 6.662 126.450 119.914 -0.209 0.000 2.495 173 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 173 V C -1.473 174.390 176.094 -0.385 0.000 1.031 173 V CA -0.862 61.302 62.300 -0.227 0.000 0.871 173 V CB 1.621 33.382 31.823 -0.104 0.000 0.988 173 V HN 0.297 nan 8.190 nan 0.000 0.432 174 Y N 4.885 124.929 120.300 -0.428 0.000 2.354 174 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 174 Y C -0.966 174.886 175.900 -0.081 0.000 1.011 174 Y CA -1.903 55.978 58.100 -0.364 0.000 1.099 174 Y CB 1.347 39.436 38.460 -0.619 0.000 1.179 174 Y HN 0.670 nan 8.280 nan 0.000 0.442 175 Y N 6.186 126.315 120.300 -0.284 0.000 2.532 175 Y HA 0.146 4.696 4.550 -0.000 0.000 0.337 175 Y C 1.376 176.799 175.900 -0.796 0.000 1.274 175 Y CA 0.194 58.078 58.100 -0.359 0.000 1.817 175 Y CB -0.152 38.228 38.460 -0.133 0.000 1.769 175 Y HN 0.880 nan 8.280 nan 0.000 0.447 176 E N 1.816 121.547 120.200 -0.783 0.000 2.028 176 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 176 E C 0.203 176.555 176.600 -0.413 0.000 0.988 176 E CA 1.299 57.100 56.400 -0.998 0.000 0.799 176 E CB 0.213 29.544 29.700 -0.615 0.000 0.755 176 E HN 0.535 nan 8.360 nan 0.000 0.447 177 S N -1.862 113.714 115.700 -0.207 0.000 2.720 177 S HA 0.354 4.824 4.470 -0.000 0.000 0.287 177 S C 0.276 175.073 174.600 0.327 0.000 1.168 177 S CA -1.000 57.272 58.200 0.120 0.000 0.832 177 S CB 1.363 64.549 63.200 -0.023 0.000 1.166 177 S HN 0.014 nan 8.310 nan 0.000 0.493 178 K N 0.620 121.183 120.400 0.272 0.000 2.148 178 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 178 K C 2.064 178.854 176.600 0.317 0.000 1.050 178 K CA 1.398 57.837 56.287 0.253 0.000 0.942 178 K CB -0.930 31.590 32.500 0.032 0.000 0.724 178 K HN 0.707 nan 8.250 nan 0.000 0.446 179 A N 2.114 125.060 122.820 0.211 0.000 2.014 179 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 179 A C 0.972 178.671 177.584 0.193 0.000 1.163 179 A CA 0.952 53.136 52.037 0.244 0.000 0.652 179 A CB -0.392 18.727 19.000 0.199 0.000 0.808 179 A HN 0.587 nan 8.150 nan 0.000 0.449 180 H N -2.844 116.209 119.070 -0.029 0.000 2.981 180 H HA 0.519 5.075 4.556 -0.000 0.000 0.327 180 H C -1.966 173.204 175.328 -0.263 0.000 1.342 180 H CA -1.352 54.541 56.048 -0.259 0.000 1.123 180 H CB 0.276 29.949 29.762 -0.148 0.000 1.851 180 H HN -0.046 nan 8.280 nan 0.000 0.531 181 I N 2.122 122.535 120.570 -0.262 0.000 2.377 181 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 181 I C 0.097 176.220 176.117 0.010 0.000 0.987 181 I CA -0.285 60.858 61.300 -0.261 0.000 1.185 181 I CB 0.713 38.495 38.000 -0.363 0.000 1.341 181 I HN 0.693 nan 8.210 nan 0.000 0.455 182 H N 5.094 124.142 119.070 -0.036 0.000 2.562 182 H HA 0.510 5.066 4.556 -0.000 0.000 0.314 182 H C -1.031 174.270 175.328 -0.045 0.000 1.079 182 H CA 0.018 56.125 56.048 0.099 0.000 1.349 182 H CB 1.014 30.943 29.762 0.279 0.000 1.432 182 H HN 0.656 nan 8.280 nan 0.000 0.479 183 C N 4.017 122.967 119.300 -0.584 0.000 2.634 183 C HA 0.754 5.214 4.460 -0.000 0.000 0.313 183 C C -0.686 174.011 174.990 -0.488 0.000 1.198 183 C CA -0.693 57.972 59.018 -0.589 0.000 1.605 183 C CB 0.775 27.810 27.740 -1.175 0.000 2.196 183 C HN 0.967 nan 8.230 nan 0.000 0.486 184 S N 0.572 116.259 115.700 -0.022 0.000 2.607 184 S HA 0.909 5.379 4.470 -0.000 0.000 0.273 184 S C -0.873 173.922 174.600 0.326 0.000 1.148 184 S CA -0.583 57.700 58.200 0.139 0.000 0.833 184 S CB 1.134 64.449 63.200 0.192 0.000 1.130 184 S HN 1.604 nan 8.310 nan 0.000 0.470 185 V N -1.447 118.595 119.914 0.213 0.000 3.126 185 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 185 V C -0.551 175.596 176.094 0.089 0.000 1.138 185 V CA -1.333 61.058 62.300 0.152 0.000 1.034 185 V CB 1.084 32.954 31.823 0.079 0.000 1.075 185 V HN 1.028 nan 8.190 nan 0.000 0.442 186 K N 1.163 121.598 120.400 0.058 0.000 2.138 186 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 186 K C 0.439 177.048 176.600 0.016 0.000 1.015 186 K CA 0.203 56.510 56.287 0.033 0.000 0.917 186 K CB 1.076 33.591 32.500 0.024 0.000 1.021 186 K HN 1.086 nan 8.250 nan 0.000 0.485 187 A N 1.433 124.257 122.820 0.006 0.000 2.429 187 A HA -0.023 4.297 4.320 -0.000 0.000 0.242 187 A C 0.904 178.481 177.584 -0.011 0.000 1.088 187 A CA -0.030 52.004 52.037 -0.005 0.000 0.784 187 A CB 0.177 19.169 19.000 -0.014 0.000 1.038 187 A HN 0.800 nan 8.150 nan 0.000 0.501 188 E N 0.628 120.817 120.200 -0.018 0.000 2.208 188 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 188 E C 1.198 177.785 176.600 -0.020 0.000 0.988 188 E CA 1.545 57.931 56.400 -0.023 0.000 0.828 188 E CB -0.208 29.474 29.700 -0.029 0.000 0.763 188 E HN 0.840 nan 8.360 nan 0.000 0.478 189 N N -0.615 118.074 118.700 -0.019 0.000 2.422 189 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 189 N C 1.330 176.832 175.510 -0.013 0.000 1.080 189 N CA 0.349 53.389 53.050 -0.017 0.000 0.893 189 N CB -0.071 38.406 38.487 -0.018 0.000 0.973 189 N HN -0.179 nan 8.380 nan 0.000 0.456 190 S N -0.257 115.436 115.700 -0.011 0.000 2.496 190 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 190 S C 0.976 175.572 174.600 -0.006 0.000 0.996 190 S CA 0.159 58.355 58.200 -0.007 0.000 0.927 190 S CB -0.127 63.070 63.200 -0.004 0.000 0.774 190 S HN 0.398 nan 8.310 nan 0.000 0.524 191 V N 0.000 119.909 119.914 -0.009 0.000 2.409 191 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 191 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 191 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556