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 2a50_1_D DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDCL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGRWEPATE IVYEVDGVLR GQSLMALKCP DATA SEQUENCE GGRHLTCHLH TTYRSKKPAS ALKMPGFHFE DHRIEIMEEV EKGKCYKQYE DATA SEQUENCE AAVGRYCDAA PSKLGHN 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.712 174.600 0.186 0.000 1.055 66 S CA 0.000 58.247 58.200 0.079 0.000 1.107 66 S CB 0.000 63.353 63.200 0.256 0.000 0.593 67 K N 0.672 121.073 120.400 0.002 0.000 2.486 67 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 67 K C 1.456 177.903 176.600 -0.254 0.000 1.033 67 K CA 0.730 56.750 56.287 -0.445 0.000 1.004 67 K CB -0.371 31.236 32.500 -1.488 0.000 0.798 67 K HN 0.536 nan 8.250 nan 0.000 0.495 68 T N 0.581 115.226 114.554 0.151 0.000 3.035 68 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 68 T C 0.403 174.986 174.700 -0.195 0.000 1.109 68 T CA 0.660 62.813 62.100 0.089 0.000 1.119 68 T CB -0.161 68.757 68.868 0.083 0.000 0.900 68 T HN 0.051 nan 8.240 nan 0.000 0.503 69 F N 1.815 121.812 119.950 0.078 0.000 2.441 69 F HA 0.501 5.027 4.527 -0.003 0.000 0.337 69 F C -0.016 175.743 175.800 -0.069 0.000 1.182 69 F CA -0.845 57.168 58.000 0.020 0.000 1.279 69 F CB -0.235 38.775 39.000 0.016 0.000 1.614 69 F HN -0.023 nan 8.300 nan 0.000 0.574 70 I N 1.366 121.944 120.570 0.014 0.000 2.569 70 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 70 I C -0.396 175.633 176.117 -0.146 0.000 1.088 70 I CA -1.067 60.133 61.300 -0.168 0.000 1.047 70 I CB 2.439 40.219 38.000 -0.366 0.000 1.237 70 I HN 0.112 nan 8.210 nan 0.000 0.421 71 K N 6.079 126.370 120.400 -0.182 0.000 2.284 71 K HA 0.322 4.642 4.320 -0.000 0.000 0.287 71 K C -1.482 174.992 176.600 -0.210 0.000 1.081 71 K CA -0.263 55.959 56.287 -0.108 0.000 0.910 71 K CB 0.403 32.864 32.500 -0.064 0.000 1.088 71 K HN 0.383 nan 8.250 nan 0.000 0.478 72 Y N 3.356 123.620 120.300 -0.060 0.000 2.327 72 Y HA 0.164 4.714 4.550 -0.001 0.000 0.336 72 Y C 0.596 176.443 175.900 -0.089 0.000 1.035 72 Y CA -0.505 57.535 58.100 -0.100 0.000 1.165 72 Y CB 1.256 39.641 38.460 -0.125 0.000 1.181 72 Y HN 0.344 nan 8.280 nan 0.000 0.494 73 V N -0.835 119.097 119.914 0.031 0.000 3.193 73 V HA 0.607 4.727 4.120 -0.000 0.000 0.320 73 V C 0.468 176.556 176.094 -0.011 0.000 1.112 73 V CA -0.885 61.420 62.300 0.009 0.000 1.026 73 V CB 1.433 33.254 31.823 -0.004 0.000 1.128 73 V HN 0.848 nan 8.190 nan 0.000 0.452 74 S N 0.456 116.173 115.700 0.028 0.000 3.476 74 S HA -0.146 4.324 4.470 -0.000 0.000 0.309 74 S C 1.398 176.048 174.600 0.083 0.000 1.222 74 S CA 1.582 59.830 58.200 0.081 0.000 0.922 74 S CB -1.773 61.516 63.200 0.148 0.000 1.023 74 S HN 2.796 nan 8.310 nan 0.000 0.591 75 G N 0.021 108.841 108.800 0.034 0.000 2.155 75 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 75 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 75 G C 0.091 174.971 174.900 -0.033 0.000 0.983 75 G CA 0.291 45.401 45.100 0.016 0.000 0.676 75 G HN 0.806 nan 8.290 nan 0.000 0.528 76 I N 2.143 122.653 120.570 -0.100 0.000 2.662 76 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 76 I C -1.323 174.573 176.117 -0.368 0.000 1.161 76 I CA -1.483 59.674 61.300 -0.237 0.000 1.415 76 I CB 0.516 38.293 38.000 -0.371 0.000 1.385 76 I HN -0.053 nan 8.210 nan 0.000 0.552 77 P HA -0.011 nan 4.420 nan 0.000 0.269 77 P C -0.760 176.128 177.300 -0.686 0.000 1.215 77 P CA -0.119 62.756 63.100 -0.375 0.000 0.780 77 P CB 0.477 32.043 31.700 -0.223 0.000 0.898 78 D N 1.324 121.375 120.400 -0.582 0.000 2.473 78 D HA 0.052 4.691 4.640 -0.000 0.000 0.226 78 D C 0.438 176.522 176.300 -0.361 0.000 1.089 78 D CA -0.517 53.086 54.000 -0.661 0.000 0.883 78 D CB 0.117 40.709 40.800 -0.347 0.000 1.029 78 D HN 0.300 nan 8.370 nan 0.000 0.517 79 Y N 3.896 123.822 120.300 -0.623 0.000 2.224 79 Y HA -0.189 4.362 4.550 0.001 0.000 0.289 79 Y C 1.131 176.590 175.900 -0.734 0.000 1.146 79 Y CA 1.708 59.382 58.100 -0.710 0.000 1.182 79 Y CB -0.092 37.780 38.460 -0.980 0.000 0.983 79 Y HN 0.357 nan 8.280 nan 0.000 0.524 80 F N -0.083 119.719 119.950 -0.247 0.000 2.118 80 F HA -0.065 4.461 4.527 -0.001 0.000 0.293 80 F C 2.311 178.071 175.800 -0.066 0.000 1.102 80 F CA 1.349 59.106 58.000 -0.405 0.000 1.247 80 F CB -0.530 38.226 39.000 -0.406 0.000 1.017 80 F HN -0.241 nan 8.300 nan 0.000 0.475 81 K N 0.295 120.824 120.400 0.216 0.000 2.097 81 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 81 K C 1.943 178.645 176.600 0.171 0.000 1.049 81 K CA 1.300 57.759 56.287 0.288 0.000 0.933 81 K CB -0.355 32.241 32.500 0.161 0.000 0.717 81 K HN 0.388 nan 8.250 nan 0.000 0.442 82 Q N 0.117 119.895 119.800 -0.037 0.000 2.291 82 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 82 Q C 1.714 177.628 176.000 -0.144 0.000 0.976 82 Q CA 1.036 56.779 55.803 -0.101 0.000 0.875 82 Q CB 0.092 28.719 28.738 -0.185 0.000 0.927 82 Q HN 0.160 nan 8.270 nan 0.000 0.450 83 S N -0.092 115.458 115.700 -0.249 0.000 2.522 83 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 83 S C 0.170 174.580 174.600 -0.316 0.000 0.986 83 S CA 0.162 58.158 58.200 -0.340 0.000 0.929 83 S CB 0.043 63.002 63.200 -0.402 0.000 0.769 83 S HN 0.173 nan 8.310 nan 0.000 0.529 84 F N 2.323 122.299 119.950 0.043 0.000 2.382 84 F HA 0.253 4.781 4.527 0.002 0.000 0.331 84 F C -0.893 174.914 175.800 0.011 0.000 1.121 84 F CA -2.003 56.022 58.000 0.042 0.000 1.183 84 F CB 0.374 39.405 39.000 0.051 0.000 1.207 84 F HN -0.056 nan 8.300 nan 0.000 0.555 85 P HA -0.024 nan 4.420 nan 0.000 0.236 85 P C 0.569 177.984 177.300 0.192 0.000 1.177 85 P CA 0.853 64.112 63.100 0.265 0.000 0.773 85 P CB 0.272 32.056 31.700 0.140 0.000 0.878 86 E N 0.590 120.824 120.200 0.057 0.000 2.085 86 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 86 E C 1.433 177.996 176.600 -0.062 0.000 0.994 86 E CA 1.525 57.922 56.400 -0.005 0.000 0.801 86 E CB -0.759 28.920 29.700 -0.035 0.000 0.743 86 E HN 0.372 nan 8.360 nan 0.000 0.453 87 G N -0.696 107.952 108.800 -0.254 0.000 2.548 87 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.208 87 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.208 87 G C -0.567 174.224 174.900 -0.183 0.000 1.308 87 G CA -0.488 44.354 45.100 -0.430 0.000 0.924 87 G HN 0.410 nan 8.290 nan 0.000 0.540 88 F N -2.379 117.480 119.950 -0.151 0.000 2.741 88 F HA 0.885 5.413 4.527 0.000 0.000 0.313 88 F C -0.002 175.827 175.800 0.048 0.000 1.153 88 F CA -0.278 57.704 58.000 -0.030 0.000 0.931 88 F CB 1.303 40.325 39.000 0.036 0.000 1.335 88 F HN 1.320 nan 8.300 nan 0.000 0.460 89 T N -1.360 113.386 114.554 0.319 0.000 2.930 89 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 89 T C -1.416 173.517 174.700 0.388 0.000 1.052 89 T CA -0.615 61.554 62.100 0.115 0.000 1.017 89 T CB 2.310 71.192 68.868 0.024 0.000 1.137 89 T HN 1.284 nan 8.240 nan 0.000 0.511 90 W N 0.751 122.099 121.300 0.079 0.000 3.083 90 W HA 0.750 5.410 4.660 -0.001 0.000 0.333 90 W C -1.461 175.004 176.519 -0.090 0.000 1.217 90 W CA -1.051 56.325 57.345 0.052 0.000 1.170 90 W CB 1.219 30.776 29.460 0.161 0.000 1.437 90 W HN 1.051 nan 8.180 nan 0.000 0.557 91 E N 2.019 122.410 120.200 0.317 0.000 2.331 91 E HA 0.744 5.094 4.350 -0.000 0.000 0.275 91 E C -1.715 175.041 176.600 0.260 0.000 0.895 91 E CA -1.152 55.391 56.400 0.237 0.000 0.753 91 E CB 3.464 33.271 29.700 0.177 0.000 1.216 91 E HN 0.569 nan 8.360 nan 0.000 0.434 92 R N 1.267 121.930 120.500 0.272 0.000 2.561 92 R HA 0.370 4.710 4.340 -0.000 0.000 0.266 92 R C -1.657 174.748 176.300 0.175 0.000 1.091 92 R CA -0.378 55.838 56.100 0.194 0.000 0.927 92 R CB 2.636 33.056 30.300 0.201 0.000 1.240 92 R HN 0.670 nan 8.270 nan 0.000 0.449 93 T N 2.374 117.013 114.554 0.143 0.000 2.792 93 T HA 0.341 4.690 4.350 -0.000 0.000 0.280 93 T C -0.811 174.021 174.700 0.221 0.000 0.990 93 T CA -0.338 61.864 62.100 0.170 0.000 0.960 93 T CB 1.673 70.603 68.868 0.102 0.000 0.939 93 T HN 0.432 nan 8.240 nan 0.000 0.439 94 T N 3.333 118.022 114.554 0.224 0.000 2.749 94 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 94 T C 0.413 175.206 174.700 0.155 0.000 0.970 94 T CA -0.696 61.494 62.100 0.150 0.000 0.980 94 T CB 0.676 69.612 68.868 0.114 0.000 0.924 94 T HN 0.699 nan 8.240 nan 0.000 0.456 95 T N 1.812 116.395 114.554 0.049 0.000 2.756 95 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 95 T C -0.580 174.010 174.700 -0.183 0.000 0.985 95 T CA -0.717 61.307 62.100 -0.127 0.000 0.955 95 T CB 0.075 68.903 68.868 -0.067 0.000 0.930 95 T HN 0.360 nan 8.240 nan 0.000 0.451 96 Y N 2.089 122.245 120.300 -0.241 0.000 2.301 96 Y HA 0.241 4.790 4.550 -0.001 0.000 0.325 96 Y C 1.920 177.742 175.900 -0.129 0.000 1.203 96 Y CA -0.936 57.108 58.100 -0.094 0.000 1.255 96 Y CB 1.234 39.672 38.460 -0.037 0.000 1.232 96 Y HN 0.830 nan 8.280 nan 0.000 0.501 97 E N -0.305 119.949 120.200 0.091 0.000 2.338 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 97 E C 0.254 176.872 176.600 0.031 0.000 1.007 97 E CA 1.478 57.904 56.400 0.044 0.000 0.849 97 E CB -0.112 29.625 29.700 0.061 0.000 0.774 97 E HN 0.735 nan 8.360 nan 0.000 0.506 98 D N -0.542 119.890 120.400 0.054 0.000 2.368 98 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 98 D C 1.246 177.523 176.300 -0.038 0.000 1.112 98 D CA 0.341 54.354 54.000 0.022 0.000 0.834 98 D CB 0.646 41.477 40.800 0.052 0.000 0.953 98 D HN 0.328 nan 8.370 nan 0.000 0.505 99 G N -0.837 107.890 108.800 -0.122 0.000 2.218 99 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 99 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 99 G C 0.675 175.332 174.900 -0.405 0.000 0.994 99 G CA -0.178 44.795 45.100 -0.213 0.000 0.637 99 G HN 0.735 nan 8.290 nan 0.000 0.505 100 G N -0.176 108.313 108.800 -0.518 0.000 2.527 100 G HA2 0.542 4.502 3.960 -0.000 0.000 0.248 100 G HA3 0.542 4.502 3.960 -0.000 0.000 0.248 100 G C -0.609 173.771 174.900 -0.866 0.000 1.231 100 G CA -0.193 44.230 45.100 -1.127 0.000 0.838 100 G HN 0.374 nan 8.290 nan 0.000 0.570 101 F N 0.349 119.939 119.950 -0.600 0.000 2.565 101 F HA 0.473 5.000 4.527 -0.001 0.000 0.313 101 F C -0.211 175.630 175.800 0.068 0.000 1.091 101 F CA -1.022 56.913 58.000 -0.109 0.000 0.915 101 F CB 2.457 41.419 39.000 -0.064 0.000 1.208 101 F HN 0.186 nan 8.300 nan 0.000 0.453 102 L N 3.228 124.731 121.223 0.467 0.000 2.406 102 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 102 L C -1.077 175.990 176.870 0.327 0.000 0.982 102 L CA 0.017 55.129 54.840 0.452 0.000 0.843 102 L CB 1.383 43.785 42.059 0.572 0.000 1.225 102 L HN 0.620 nan 8.230 nan 0.000 0.412 103 T N 3.958 118.663 114.554 0.252 0.000 2.823 103 T HA 0.857 5.207 4.350 -0.000 0.000 0.279 103 T C -0.235 174.573 174.700 0.181 0.000 0.998 103 T CA -0.390 61.826 62.100 0.192 0.000 0.994 103 T CB 1.801 70.743 68.868 0.124 0.000 0.960 103 T HN 0.762 nan 8.240 nan 0.000 0.448 104 A N 2.319 125.258 122.820 0.200 0.000 2.539 104 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 104 A C -1.347 176.265 177.584 0.046 0.000 1.073 104 A CA -0.736 51.389 52.037 0.145 0.000 0.700 104 A CB 1.469 20.619 19.000 0.250 0.000 1.296 104 A HN 0.902 nan 8.150 nan 0.000 0.405 105 H N 1.628 120.574 119.070 -0.206 0.000 2.600 105 H HA 0.584 5.139 4.556 -0.000 0.000 0.357 105 H C -1.582 173.398 175.328 -0.581 0.000 1.106 105 H CA -0.268 55.576 56.048 -0.339 0.000 1.193 105 H CB 1.844 31.499 29.762 -0.179 0.000 1.594 105 H HN 0.695 nan 8.280 nan 0.000 0.526 106 Q N 3.723 122.586 119.800 -1.562 0.000 2.359 106 Q HA 0.195 4.535 4.340 -0.000 0.000 0.274 106 Q C -1.751 173.638 176.000 -1.018 0.000 1.074 106 Q CA -0.674 54.351 55.803 -1.297 0.000 0.810 106 Q CB 2.466 30.035 28.738 -1.949 0.000 1.342 106 Q HN 0.836 nan 8.270 nan 0.000 0.427 107 D N 1.951 122.033 120.400 -0.531 0.000 2.278 107 D HA 0.417 5.057 4.640 -0.000 0.000 0.245 107 D C -1.194 174.973 176.300 -0.221 0.000 1.052 107 D CA -0.134 53.683 54.000 -0.305 0.000 0.834 107 D CB 1.575 42.305 40.800 -0.116 0.000 1.194 107 D HN 0.384 nan 8.370 nan 0.000 0.481 108 T N 2.101 116.469 114.554 -0.311 0.000 2.786 108 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 108 T C -0.182 174.428 174.700 -0.150 0.000 0.992 108 T CA -0.583 61.370 62.100 -0.245 0.000 0.954 108 T CB 1.227 69.598 68.868 -0.829 0.000 0.934 108 T HN 0.434 nan 8.240 nan 0.000 0.440 109 S N 2.774 118.510 115.700 0.060 0.000 2.667 109 S HA 0.850 5.320 4.470 -0.000 0.000 0.292 109 S C -1.357 173.363 174.600 0.200 0.000 1.126 109 S CA -1.023 57.244 58.200 0.112 0.000 0.881 109 S CB 1.612 64.844 63.200 0.053 0.000 1.132 109 S HN 0.460 nan 8.310 nan 0.000 0.492 110 L N 1.771 123.112 121.223 0.196 0.000 2.372 110 L HA 0.636 4.975 4.340 -0.000 0.000 0.274 110 L C -1.508 175.395 176.870 0.054 0.000 0.988 110 L CA -0.213 54.693 54.840 0.110 0.000 0.833 110 L CB 1.404 43.528 42.059 0.109 0.000 1.236 110 L HN 0.892 nan 8.230 nan 0.000 0.410 111 D N 4.463 124.872 120.400 0.015 0.000 2.485 111 D HA 0.567 5.206 4.640 -0.000 0.000 0.229 111 D C 0.921 177.217 176.300 -0.007 0.000 1.101 111 D CA 0.875 54.879 54.000 0.006 0.000 0.906 111 D CB 0.754 41.554 40.800 -0.000 0.000 1.019 111 D HN 0.885 nan 8.370 nan 0.000 0.516 112 G N 4.772 113.570 108.800 -0.003 0.000 2.675 112 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.312 112 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.312 112 G C 0.815 175.700 174.900 -0.026 0.000 1.186 112 G CA 0.534 45.628 45.100 -0.010 0.000 0.965 112 G HN 0.581 nan 8.290 nan 0.000 0.548 113 D N 0.509 120.892 120.400 -0.028 0.000 2.349 113 D HA 0.175 4.814 4.640 -0.000 0.000 0.214 113 D C 0.474 176.746 176.300 -0.046 0.000 1.063 113 D CA 0.855 54.833 54.000 -0.037 0.000 0.847 113 D CB -0.135 40.651 40.800 -0.024 0.000 0.933 113 D HN 0.555 nan 8.370 nan 0.000 0.513 114 C N 1.402 120.675 119.300 -0.045 0.000 2.379 114 C HA 0.558 5.018 4.460 -0.000 0.000 0.323 114 C C 0.112 175.060 174.990 -0.069 0.000 1.262 114 C CA -0.927 58.060 59.018 -0.052 0.000 1.581 114 C CB -0.125 27.588 27.740 -0.045 0.000 2.221 114 C HN 0.205 nan 8.230 nan 0.000 0.497 115 L N 5.692 126.861 121.223 -0.089 0.000 2.416 115 L HA 0.494 4.833 4.340 -0.000 0.000 0.272 115 L C -0.198 176.541 176.870 -0.218 0.000 1.161 115 L CA -0.005 54.773 54.840 -0.102 0.000 0.845 115 L CB 0.905 42.931 42.059 -0.054 0.000 1.119 115 L HN 0.391 nan 8.230 nan 0.000 0.464 116 V N 3.015 122.856 119.914 -0.122 0.000 2.531 116 V HA 0.392 4.511 4.120 -0.000 0.000 0.301 116 V C -0.941 175.190 176.094 0.062 0.000 1.034 116 V CA -0.694 61.536 62.300 -0.116 0.000 0.865 116 V CB 1.588 33.394 31.823 -0.027 0.000 0.995 116 V HN 0.333 nan 8.190 nan 0.000 0.424 117 Y N 2.874 123.181 120.300 0.013 0.000 2.377 117 Y HA 0.660 5.212 4.550 0.003 0.000 0.339 117 Y C 0.179 176.059 175.900 -0.033 0.000 1.011 117 Y CA -2.071 56.020 58.100 -0.016 0.000 1.093 117 Y CB 1.740 40.222 38.460 0.036 0.000 1.201 117 Y HN 0.492 nan 8.280 nan 0.000 0.455 118 K N 2.629 123.077 120.400 0.080 0.000 2.413 118 K HA 0.707 5.027 4.320 -0.000 0.000 0.257 118 K C -1.458 175.107 176.600 -0.059 0.000 0.946 118 K CA -0.629 55.668 56.287 0.018 0.000 0.823 118 K CB 2.168 34.672 32.500 0.007 0.000 1.109 118 K HN 0.344 nan 8.250 nan 0.000 0.427 119 V N 2.928 122.822 119.914 -0.034 0.000 2.540 119 V HA 0.416 4.536 4.120 -0.000 0.000 0.302 119 V C -0.613 175.464 176.094 -0.027 0.000 1.035 119 V CA -1.017 61.231 62.300 -0.087 0.000 0.873 119 V CB 1.750 33.556 31.823 -0.028 0.000 0.992 119 V HN 0.646 nan 8.190 nan 0.000 0.428 120 K N 4.932 125.313 120.400 -0.031 0.000 2.292 120 K HA 0.762 5.082 4.320 -0.000 0.000 0.257 120 K C -1.352 175.267 176.600 0.032 0.000 0.940 120 K CA -0.518 55.779 56.287 0.017 0.000 0.811 120 K CB 2.492 35.014 32.500 0.036 0.000 1.120 120 K HN 0.528 nan 8.250 nan 0.000 0.428 121 I N 4.015 124.617 120.570 0.053 0.000 2.498 121 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 121 I C -0.957 175.212 176.117 0.087 0.000 1.032 121 I CA -0.896 60.455 61.300 0.084 0.000 1.073 121 I CB 1.646 39.703 38.000 0.095 0.000 1.251 121 I HN 0.354 nan 8.210 nan 0.000 0.426 122 L N 5.456 126.745 121.223 0.109 0.000 2.404 122 L HA 0.666 5.006 4.340 -0.000 0.000 0.272 122 L C -0.049 176.923 176.870 0.171 0.000 0.980 122 L CA -0.441 54.465 54.840 0.110 0.000 0.836 122 L CB 1.962 44.064 42.059 0.072 0.000 1.238 122 L HN 0.695 nan 8.230 nan 0.000 0.408 123 G N 1.988 110.915 108.800 0.211 0.000 2.452 123 G HA2 0.704 4.664 3.960 -0.000 0.000 0.324 123 G HA3 0.704 4.664 3.960 -0.000 0.000 0.324 123 G C -1.226 173.870 174.900 0.326 0.000 1.214 123 G CA -0.411 44.907 45.100 0.365 0.000 0.947 123 G HN 0.700 nan 8.290 nan 0.000 0.478 124 N N -0.538 118.331 118.700 0.282 0.000 2.823 124 N HA 0.297 5.037 4.740 -0.000 0.000 0.251 124 N C 0.111 175.634 175.510 0.022 0.000 1.392 124 N CA -0.898 52.253 53.050 0.169 0.000 0.864 124 N CB 0.947 39.494 38.487 0.100 0.000 1.481 124 N HN 0.345 nan 8.380 nan 0.000 0.508 125 N N -1.826 116.912 118.700 0.063 0.000 2.753 125 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 125 N C -1.214 174.242 175.510 -0.090 0.000 1.097 125 N CA 0.721 53.780 53.050 0.015 0.000 0.786 125 N CB -1.187 37.355 38.487 0.091 0.000 1.137 125 N HN 0.493 nan 8.380 nan 0.000 0.566 126 F N 2.231 122.195 119.950 0.024 0.000 2.543 126 F HA 0.193 4.720 4.527 -0.000 0.000 0.375 126 F C -1.198 174.589 175.800 -0.021 0.000 1.075 126 F CA -1.237 56.741 58.000 -0.037 0.000 1.225 126 F CB 0.123 39.074 39.000 -0.081 0.000 1.099 126 F HN -0.092 nan 8.300 nan 0.000 0.561 127 P HA 0.063 nan 4.420 nan 0.000 0.268 127 P C 0.083 177.428 177.300 0.075 0.000 1.205 127 P CA -0.052 63.093 63.100 0.076 0.000 0.771 127 P CB 0.968 32.697 31.700 0.049 0.000 0.858 128 A N 3.430 126.283 122.820 0.054 0.000 1.972 128 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 128 A C 1.433 179.032 177.584 0.024 0.000 1.169 128 A CA 1.879 53.939 52.037 0.039 0.000 0.635 128 A CB -0.969 18.050 19.000 0.031 0.000 0.810 128 A HN 0.631 nan 8.150 nan 0.000 0.446 129 D N -0.675 119.739 120.400 0.023 0.000 2.328 129 D HA 0.210 4.850 4.640 -0.000 0.000 0.226 129 D C 0.850 177.156 176.300 0.011 0.000 1.066 129 D CA 0.542 54.550 54.000 0.013 0.000 0.861 129 D CB -0.670 40.138 40.800 0.013 0.000 0.912 129 D HN 0.275 nan 8.370 nan 0.000 0.521 130 G N 0.819 109.630 108.800 0.019 0.000 2.528 130 G HA2 0.360 4.320 3.960 -0.000 0.000 0.289 130 G HA3 0.360 4.320 3.960 -0.000 0.000 0.289 130 G C -1.760 173.134 174.900 -0.010 0.000 1.192 130 G CA -1.319 43.791 45.100 0.017 0.000 0.921 130 G HN -0.141 nan 8.290 nan 0.000 0.512 131 P HA -0.073 nan 4.420 nan 0.000 0.218 131 P C 1.998 179.244 177.300 -0.091 0.000 1.149 131 P CA 0.318 63.384 63.100 -0.057 0.000 0.817 131 P CB 0.174 31.834 31.700 -0.066 0.000 0.785 132 V N -0.772 119.075 119.914 -0.112 0.000 2.244 132 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 132 V C 2.279 178.259 176.094 -0.190 0.000 1.042 132 V CA 1.776 63.945 62.300 -0.219 0.000 1.006 132 V CB -1.029 30.547 31.823 -0.412 0.000 0.641 132 V HN 0.080 nan 8.190 nan 0.000 0.446 133 M N -0.612 118.914 119.600 -0.123 0.000 2.394 133 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 133 M C 1.977 178.245 176.300 -0.054 0.000 1.073 133 M CA 1.168 56.419 55.300 -0.082 0.000 1.111 133 M CB -1.053 31.537 32.600 -0.017 0.000 1.401 133 M HN 0.349 nan 8.290 nan 0.000 0.448 134 Q N 0.060 119.831 119.800 -0.048 0.000 2.451 134 Q HA 0.038 4.378 4.340 -0.000 0.000 0.206 134 Q C 0.210 176.184 176.000 -0.044 0.000 0.947 134 Q CA 0.032 55.813 55.803 -0.037 0.000 0.937 134 Q CB -0.534 28.186 28.738 -0.029 0.000 1.025 134 Q HN 0.643 nan 8.270 nan 0.000 0.511 135 N N 1.039 119.701 118.700 -0.063 0.000 2.725 135 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 135 N C -0.848 174.632 175.510 -0.051 0.000 1.031 135 N CA 0.204 53.220 53.050 -0.058 0.000 0.720 135 N CB -0.129 38.339 38.487 -0.032 0.000 0.930 135 N HN 0.017 nan 8.380 nan 0.000 0.543 136 K N 0.219 120.580 120.400 -0.065 0.000 3.206 136 K HA 0.324 4.644 4.320 -0.000 0.000 0.180 136 K C -0.545 176.003 176.600 -0.087 0.000 1.088 136 K CA -0.083 56.167 56.287 -0.062 0.000 0.872 136 K CB 1.135 33.605 32.500 -0.050 0.000 0.976 136 K HN 0.352 nan 8.250 nan 0.000 0.564 137 A N -0.576 122.178 122.820 -0.109 0.000 2.306 137 A HA 0.762 5.082 4.320 -0.000 0.000 0.330 137 A C 0.950 178.446 177.584 -0.147 0.000 1.146 137 A CA -0.159 51.784 52.037 -0.158 0.000 0.827 137 A CB 1.086 19.955 19.000 -0.218 0.000 1.178 137 A HN 0.382 nan 8.150 nan 0.000 0.490 138 G N 0.321 109.015 108.800 -0.176 0.000 2.682 138 G HA2 0.447 4.407 3.960 -0.000 0.000 0.221 138 G HA3 0.447 4.407 3.960 -0.000 0.000 0.221 138 G C 0.401 175.214 174.900 -0.145 0.000 1.386 138 G CA 0.505 45.523 45.100 -0.137 0.000 0.909 138 G HN 1.116 nan 8.290 nan 0.000 0.558 139 R N -2.075 118.317 120.500 -0.180 0.000 2.664 139 R HA 0.311 4.651 4.340 -0.000 0.000 0.266 139 R C -1.965 174.252 176.300 -0.139 0.000 1.046 139 R CA -1.050 54.972 56.100 -0.129 0.000 0.885 139 R CB 0.584 30.881 30.300 -0.004 0.000 1.254 139 R HN 0.277 nan 8.270 nan 0.000 0.465 140 W N 2.053 123.384 121.300 0.051 0.000 2.238 140 W HA 0.230 4.890 4.660 -0.000 0.000 0.321 140 W C 0.559 177.115 176.519 0.060 0.000 1.293 140 W CA -0.300 57.079 57.345 0.056 0.000 1.204 140 W CB 0.807 30.292 29.460 0.042 0.000 1.167 140 W HN 0.297 nan 8.180 nan 0.000 0.553 141 E N 3.588 123.998 120.200 0.350 0.000 2.409 141 E HA 0.090 4.439 4.350 -0.000 0.000 0.257 141 E C -1.860 174.857 176.600 0.194 0.000 1.150 141 E CA -1.381 55.156 56.400 0.228 0.000 0.942 141 E CB -0.292 29.519 29.700 0.185 0.000 0.979 141 E HN 0.043 nan 8.360 nan 0.000 0.447 142 P HA 0.098 nan 4.420 nan 0.000 0.269 142 P C -1.176 176.157 177.300 0.055 0.000 1.215 142 P CA 0.068 63.216 63.100 0.080 0.000 0.780 142 P CB 0.577 32.310 31.700 0.056 0.000 0.898 143 A N 1.244 124.084 122.820 0.033 0.000 2.401 143 A HA 0.694 5.013 4.320 -0.000 0.000 0.310 143 A C -0.703 176.914 177.584 0.054 0.000 1.075 143 A CA -0.410 51.634 52.037 0.011 0.000 0.746 143 A CB 1.087 20.045 19.000 -0.071 0.000 1.277 143 A HN 0.407 nan 8.150 nan 0.000 0.425 144 T N 1.725 116.305 114.554 0.044 0.000 2.791 144 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 144 T C -0.456 174.305 174.700 0.101 0.000 0.999 144 T CA -0.235 61.919 62.100 0.089 0.000 0.952 144 T CB 0.904 69.811 68.868 0.066 0.000 0.938 144 T HN 0.688 nan 8.240 nan 0.000 0.444 145 E N 3.686 123.956 120.200 0.117 0.000 2.231 145 E HA 0.467 4.817 4.350 -0.000 0.000 0.277 145 E C -0.262 176.325 176.600 -0.022 0.000 0.999 145 E CA -0.832 55.593 56.400 0.041 0.000 0.827 145 E CB 0.768 30.500 29.700 0.053 0.000 1.101 145 E HN 0.686 nan 8.360 nan 0.000 0.393 146 I N 1.036 121.546 120.570 -0.099 0.000 2.396 146 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 146 I C -0.925 174.955 176.117 -0.395 0.000 0.999 146 I CA -0.877 60.187 61.300 -0.392 0.000 1.310 146 I CB 1.467 39.317 38.000 -0.249 0.000 1.404 146 I HN 0.101 nan 8.210 nan 0.000 0.496 147 V N 7.023 126.494 119.914 -0.739 0.000 2.577 147 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 147 V C -0.997 174.785 176.094 -0.519 0.000 1.042 147 V CA -0.453 61.494 62.300 -0.588 0.000 0.872 147 V CB 1.505 32.948 31.823 -0.634 0.000 0.998 147 V HN 0.833 nan 8.190 nan 0.000 0.423 148 Y N 0.729 120.827 120.300 -0.336 0.000 2.592 148 Y HA 0.645 5.195 4.550 0.000 0.000 0.334 148 Y C -0.635 175.211 175.900 -0.091 0.000 1.136 148 Y CA -1.324 56.678 58.100 -0.164 0.000 1.042 148 Y CB 1.261 39.720 38.460 -0.001 0.000 1.325 148 Y HN 0.642 nan 8.280 nan 0.000 0.457 149 E N 1.918 122.151 120.200 0.054 0.000 2.316 149 E HA 0.598 4.947 4.350 -0.000 0.000 0.275 149 E C -1.483 175.151 176.600 0.056 0.000 1.029 149 E CA -0.524 55.860 56.400 -0.028 0.000 0.871 149 E CB 1.000 30.698 29.700 -0.003 0.000 1.022 149 E HN 0.611 nan 8.360 nan 0.000 0.418 150 V N 3.899 123.803 119.914 -0.017 0.000 2.851 150 V HA 0.147 4.267 4.120 -0.000 0.000 0.307 150 V C -0.609 175.488 176.094 0.006 0.000 1.129 150 V CA -0.920 61.400 62.300 0.033 0.000 0.932 150 V CB 1.974 33.826 31.823 0.048 0.000 1.024 150 V HN 0.889 nan 8.190 nan 0.000 0.426 151 D N 2.771 123.185 120.400 0.024 0.000 2.837 151 D HA -0.185 4.455 4.640 -0.000 0.000 0.230 151 D C 1.351 177.663 176.300 0.019 0.000 1.152 151 D CA 2.058 56.070 54.000 0.020 0.000 0.736 151 D CB -1.155 39.656 40.800 0.017 0.000 1.084 151 D HN 1.735 nan 8.370 nan 0.000 0.429 152 G N -1.899 106.911 108.800 0.017 0.000 2.166 152 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 152 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 152 G C 0.533 175.454 174.900 0.035 0.000 0.986 152 G CA 1.506 46.622 45.100 0.026 0.000 0.683 152 G HN 1.310 nan 8.290 nan 0.000 0.527 153 V N -4.291 115.621 119.914 -0.004 0.000 3.105 153 V HA 0.929 5.048 4.120 -0.000 0.000 0.311 153 V C -0.168 175.806 176.094 -0.201 0.000 1.282 153 V CA -1.743 60.540 62.300 -0.029 0.000 1.065 153 V CB 1.865 33.715 31.823 0.044 0.000 1.136 153 V HN 0.296 nan 8.190 nan 0.000 0.469 154 L N 1.794 122.824 121.223 -0.321 0.000 2.317 154 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 154 L C 0.180 176.925 176.870 -0.208 0.000 1.024 154 L CA -0.331 54.293 54.840 -0.360 0.000 0.810 154 L CB 1.323 43.048 42.059 -0.556 0.000 1.240 154 L HN 0.681 nan 8.230 nan 0.000 0.427 155 R N 1.714 121.976 120.500 -0.397 0.000 2.460 155 R HA 0.757 5.097 4.340 -0.000 0.000 0.303 155 R C -0.282 175.709 176.300 -0.514 0.000 0.968 155 R CA -0.655 55.163 56.100 -0.471 0.000 0.889 155 R CB 1.920 31.847 30.300 -0.622 0.000 1.123 155 R HN 0.814 nan 8.270 nan 0.000 0.455 156 G N 1.327 109.973 108.800 -0.257 0.000 2.482 156 G HA2 0.533 4.493 3.960 -0.000 0.000 0.317 156 G HA3 0.533 4.493 3.960 -0.000 0.000 0.317 156 G C -1.095 173.747 174.900 -0.097 0.000 1.241 156 G CA -0.372 44.656 45.100 -0.120 0.000 0.967 156 G HN 0.398 nan 8.290 nan 0.000 0.482 157 Q N -0.465 119.316 119.800 -0.032 0.000 2.379 157 Q HA 0.651 4.991 4.340 -0.000 0.000 0.278 157 Q C -0.865 175.112 176.000 -0.039 0.000 1.068 157 Q CA -0.917 54.877 55.803 -0.016 0.000 0.816 157 Q CB 2.726 31.520 28.738 0.092 0.000 1.387 157 Q HN 0.801 nan 8.270 nan 0.000 0.413 158 S N 0.863 116.517 115.700 -0.077 0.000 2.607 158 S HA 0.713 5.183 4.470 -0.000 0.000 0.273 158 S C -1.259 173.247 174.600 -0.157 0.000 1.148 158 S CA -0.865 57.272 58.200 -0.104 0.000 0.833 158 S CB 1.029 64.159 63.200 -0.117 0.000 1.130 158 S HN 0.497 nan 8.310 nan 0.000 0.470 159 L N 1.758 122.889 121.223 -0.154 0.000 2.296 159 L HA 0.583 4.923 4.340 -0.000 0.000 0.286 159 L C -0.288 176.528 176.870 -0.090 0.000 1.023 159 L CA -0.445 54.306 54.840 -0.148 0.000 0.812 159 L CB 1.399 43.369 42.059 -0.149 0.000 1.223 159 L HN 0.579 nan 8.230 nan 0.000 0.421 160 M N 2.592 122.146 119.600 -0.075 0.000 2.664 160 M HA 0.741 5.221 4.480 -0.000 0.000 0.314 160 M C -0.544 175.886 176.300 0.217 0.000 1.200 160 M CA -0.614 54.688 55.300 0.002 0.000 0.916 160 M CB 2.503 34.958 32.600 -0.243 0.000 1.717 160 M HN 0.636 nan 8.290 nan 0.000 0.470 161 A N 2.526 125.578 122.820 0.386 0.000 2.385 161 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 161 A C -1.629 176.203 177.584 0.414 0.000 1.094 161 A CA -0.582 51.672 52.037 0.361 0.000 0.729 161 A CB 1.015 20.151 19.000 0.227 0.000 1.194 161 A HN 0.698 nan 8.150 nan 0.000 0.442 162 L N 2.849 124.162 121.223 0.150 0.000 2.255 162 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 162 L C 0.129 176.909 176.870 -0.150 0.000 1.046 162 L CA -0.053 54.606 54.840 -0.301 0.000 0.816 162 L CB 0.413 42.063 42.059 -0.682 0.000 1.197 162 L HN 0.618 nan 8.230 nan 0.000 0.427 163 K N 4.688 125.001 120.400 -0.146 0.000 2.412 163 K HA 0.337 4.657 4.320 -0.000 0.000 0.281 163 K C -0.718 175.737 176.600 -0.242 0.000 1.027 163 K CA -0.217 55.913 56.287 -0.262 0.000 0.989 163 K CB 0.440 32.838 32.500 -0.170 0.000 0.935 163 K HN 0.578 nan 8.250 nan 0.000 0.475 164 C N 3.487 122.638 119.300 -0.249 0.000 2.889 164 C HA 0.427 4.887 4.460 -0.000 0.000 0.307 164 C C -2.318 172.587 174.990 -0.142 0.000 1.251 164 C CA -1.855 57.062 59.018 -0.169 0.000 1.593 164 C CB 1.473 29.134 27.740 -0.132 0.000 2.104 164 C HN 0.656 nan 8.230 nan 0.000 0.476 165 P HA 0.214 nan 4.420 nan 0.000 0.267 165 P C 0.713 177.973 177.300 -0.066 0.000 1.195 165 P CA 1.924 64.980 63.100 -0.074 0.000 0.773 165 P CB 0.204 31.870 31.700 -0.056 0.000 0.837 166 G N 1.286 110.055 108.800 -0.051 0.000 2.143 166 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.248 166 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.248 166 G C 0.785 175.661 174.900 -0.040 0.000 0.991 166 G CA 0.387 45.465 45.100 -0.037 0.000 0.689 166 G HN 1.083 nan 8.290 nan 0.000 0.522 167 G N -1.027 107.735 108.800 -0.064 0.000 2.198 167 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 167 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 167 G C 0.281 175.129 174.900 -0.087 0.000 1.025 167 G CA 1.344 46.404 45.100 -0.067 0.000 0.769 167 G HN 1.519 nan 8.290 nan 0.000 0.507 168 R N 0.178 120.596 120.500 -0.137 0.000 2.457 168 R HA 0.600 4.940 4.340 -0.000 0.000 0.284 168 R C -0.202 175.925 176.300 -0.289 0.000 1.024 168 R CA -0.655 55.382 56.100 -0.106 0.000 1.025 168 R CB 0.544 30.808 30.300 -0.061 0.000 1.063 168 R HN 0.350 nan 8.270 nan 0.000 0.493 169 H N 4.521 123.597 119.070 0.009 0.000 2.539 169 H HA 0.215 4.771 4.556 -0.000 0.000 0.332 169 H C -1.071 174.277 175.328 0.032 0.000 1.031 169 H CA -0.816 55.242 56.048 0.016 0.000 1.206 169 H CB 1.803 31.581 29.762 0.028 0.000 1.446 169 H HN 0.316 nan 8.280 nan 0.000 0.496 170 L N 4.475 125.767 121.223 0.116 0.000 2.259 170 L HA 0.188 4.528 4.340 -0.000 0.000 0.288 170 L C 0.532 177.519 176.870 0.196 0.000 1.051 170 L CA -0.244 54.679 54.840 0.140 0.000 0.824 170 L CB 0.578 42.708 42.059 0.117 0.000 1.206 170 L HN 0.651 nan 8.230 nan 0.000 0.429 171 T N 1.845 116.498 114.554 0.165 0.000 2.927 171 T HA 0.767 5.117 4.350 -0.000 0.000 0.281 171 T C 0.066 174.792 174.700 0.043 0.000 0.998 171 T CA -0.248 61.929 62.100 0.129 0.000 1.019 171 T CB 1.341 70.254 68.868 0.075 0.000 1.061 171 T HN 0.916 nan 8.240 nan 0.000 0.518 172 C N 0.183 119.451 119.300 -0.053 0.000 3.288 172 C HA 0.754 5.214 4.460 -0.000 0.000 0.318 172 C C -0.873 174.050 174.990 -0.111 0.000 1.356 172 C CA -1.096 57.781 59.018 -0.235 0.000 1.359 172 C CB 0.315 27.564 27.740 -0.818 0.000 1.688 172 C HN 1.283 nan 8.230 nan 0.000 0.467 173 H N 0.654 119.599 119.070 -0.209 0.000 2.727 173 H HA 0.709 5.265 4.556 -0.000 0.000 0.330 173 H C -1.519 173.665 175.328 -0.239 0.000 0.986 173 H CA -0.703 55.221 56.048 -0.206 0.000 1.251 173 H CB 0.880 30.566 29.762 -0.125 0.000 1.493 173 H HN 0.632 nan 8.280 nan 0.000 0.515 174 L N 5.331 126.528 121.223 -0.043 0.000 2.289 174 L HA 0.235 4.575 4.340 -0.000 0.000 0.285 174 L C -0.564 176.160 176.870 -0.244 0.000 1.049 174 L CA -0.264 54.507 54.840 -0.114 0.000 0.804 174 L CB 1.004 42.963 42.059 -0.167 0.000 1.195 174 L HN 0.717 nan 8.230 nan 0.000 0.428 175 H N 0.667 119.691 119.070 -0.077 0.000 2.708 175 H HA 0.641 5.197 4.556 -0.000 0.000 0.320 175 H C -0.720 174.543 175.328 -0.108 0.000 0.991 175 H CA -0.514 55.478 56.048 -0.093 0.000 1.243 175 H CB 1.259 30.946 29.762 -0.126 0.000 1.446 175 H HN 0.502 nan 8.280 nan 0.000 0.502 176 T N 2.470 116.971 114.554 -0.088 0.000 2.876 176 T HA 0.521 4.871 4.350 -0.000 0.000 0.289 176 T C -0.113 174.399 174.700 -0.314 0.000 1.014 176 T CA -0.798 61.151 62.100 -0.253 0.000 0.986 176 T CB 1.728 70.288 68.868 -0.512 0.000 1.021 176 T HN 0.464 nan 8.240 nan 0.000 0.458 177 T N 2.615 116.998 114.554 -0.286 0.000 2.824 177 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 177 T C -1.294 173.269 174.700 -0.229 0.000 0.993 177 T CA -0.516 61.446 62.100 -0.229 0.000 0.967 177 T CB 0.458 69.289 68.868 -0.062 0.000 0.960 177 T HN 0.410 nan 8.240 nan 0.000 0.441 178 Y N 2.044 122.412 120.300 0.114 0.000 2.341 178 Y HA 0.571 5.121 4.550 -0.000 0.000 0.337 178 Y C 0.859 176.916 175.900 0.261 0.000 1.014 178 Y CA -1.102 57.159 58.100 0.269 0.000 1.111 178 Y CB 1.220 39.836 38.460 0.259 0.000 1.194 178 Y HN 0.316 nan 8.280 nan 0.000 0.462 179 R N 1.833 122.626 120.500 0.488 0.000 2.412 179 R HA 0.341 4.681 4.340 -0.000 0.000 0.304 179 R C -0.447 176.047 176.300 0.323 0.000 1.066 179 R CA -0.595 55.719 56.100 0.356 0.000 0.923 179 R CB 1.803 32.239 30.300 0.228 0.000 1.156 179 R HN 0.645 nan 8.270 nan 0.000 0.513 180 S N 1.356 117.182 115.700 0.209 0.000 2.568 180 S HA 0.020 4.490 4.470 -0.000 0.000 0.282 180 S C 0.950 175.551 174.600 0.002 0.000 1.338 180 S CA 0.016 58.168 58.200 -0.079 0.000 1.045 180 S CB 0.633 63.535 63.200 -0.495 0.000 0.873 180 S HN 0.567 nan 8.310 nan 0.000 0.516 181 K N 1.702 122.087 120.400 -0.025 0.000 2.426 181 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 181 K C 0.305 176.880 176.600 -0.041 0.000 1.028 181 K CA 0.329 56.605 56.287 -0.017 0.000 1.047 181 K CB 0.161 32.650 32.500 -0.018 0.000 0.821 181 K HN 0.466 nan 8.250 nan 0.000 0.513 182 K N 2.082 122.432 120.400 -0.084 0.000 2.154 182 K HA 0.169 4.488 4.320 -0.000 0.000 0.264 182 K C -2.405 174.163 176.600 -0.053 0.000 1.008 182 K CA -1.826 54.415 56.287 -0.076 0.000 0.937 182 K CB 0.573 33.005 32.500 -0.114 0.000 1.002 182 K HN -0.096 nan 8.250 nan 0.000 0.469 183 P HA 0.005 nan 4.420 nan 0.000 0.272 183 P C -0.152 177.142 177.300 -0.012 0.000 1.223 183 P CA 0.004 63.097 63.100 -0.012 0.000 0.784 183 P CB 0.939 32.635 31.700 -0.007 0.000 0.923 184 A N 2.005 124.833 122.820 0.013 0.000 1.978 184 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 184 A C 2.469 180.060 177.584 0.011 0.000 1.170 184 A CA 2.135 54.189 52.037 0.028 0.000 0.636 184 A CB -1.503 17.525 19.000 0.046 0.000 0.810 184 A HN 0.604 nan 8.150 nan 0.000 0.448 185 S N -0.361 115.341 115.700 0.004 0.000 2.419 185 S HA -0.012 4.457 4.470 -0.000 0.000 0.233 185 S C 1.806 176.400 174.600 -0.010 0.000 1.016 185 S CA 1.360 59.559 58.200 -0.001 0.000 0.974 185 S CB -0.363 62.836 63.200 -0.001 0.000 0.786 185 S HN 0.834 nan 8.310 nan 0.000 0.492 186 A N 0.202 123.009 122.820 -0.020 0.000 2.251 186 A HA 0.466 4.786 4.320 -0.000 0.000 0.209 186 A C 0.459 178.015 177.584 -0.046 0.000 1.187 186 A CA -0.082 51.937 52.037 -0.031 0.000 0.823 186 A CB -0.124 18.854 19.000 -0.037 0.000 0.846 186 A HN 0.512 nan 8.150 nan 0.000 0.486 187 L N -0.311 120.887 121.223 -0.041 0.000 2.342 187 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 187 L C -0.386 176.468 176.870 -0.027 0.000 1.008 187 L CA -0.744 54.064 54.840 -0.054 0.000 0.818 187 L CB 2.057 44.081 42.059 -0.059 0.000 1.296 187 L HN 0.012 nan 8.230 nan 0.000 0.427 188 K N 3.452 123.827 120.400 -0.041 0.000 2.268 188 K HA 0.431 4.751 4.320 -0.000 0.000 0.276 188 K C -0.784 175.799 176.600 -0.029 0.000 1.080 188 K CA -0.534 55.733 56.287 -0.033 0.000 0.910 188 K CB 0.952 33.423 32.500 -0.048 0.000 1.163 188 K HN 0.381 nan 8.250 nan 0.000 0.465 189 M N 4.733 124.330 119.600 -0.004 0.000 2.217 189 M HA 0.203 4.682 4.480 -0.000 0.000 0.354 189 M C -1.960 174.322 176.300 -0.029 0.000 1.225 189 M CA -2.475 52.824 55.300 -0.000 0.000 1.137 189 M CB -0.062 32.543 32.600 0.008 0.000 1.576 189 M HN 0.360 nan 8.290 nan 0.000 0.461 190 P HA 0.235 nan 4.420 nan 0.000 0.275 190 P C 0.151 177.495 177.300 0.072 0.000 1.228 190 P CA -0.235 62.832 63.100 -0.055 0.000 0.786 190 P CB 0.541 32.142 31.700 -0.164 0.000 0.927 191 G N 1.876 110.764 108.800 0.147 0.000 2.651 191 G HA2 0.187 4.147 3.960 -0.000 0.000 0.260 191 G HA3 0.187 4.147 3.960 -0.000 0.000 0.260 191 G C -0.725 174.396 174.900 0.370 0.000 1.216 191 G CA -0.709 44.531 45.100 0.234 0.000 0.913 191 G HN 0.484 nan 8.290 nan 0.000 0.535 192 F N 2.546 122.598 119.950 0.171 0.000 2.623 192 F HA 0.241 4.768 4.527 0.000 0.000 0.383 192 F C 1.068 176.972 175.800 0.173 0.000 1.077 192 F CA 0.734 58.793 58.000 0.099 0.000 1.268 192 F CB 0.298 39.282 39.000 -0.027 0.000 1.053 192 F HN 0.709 nan 8.300 nan 0.000 0.571 193 H N 3.635 122.476 119.070 -0.381 0.000 2.918 193 H HA 0.381 4.936 4.556 -0.000 0.000 0.303 193 H C -1.925 173.000 175.328 -0.672 0.000 1.380 193 H CA -1.254 54.639 56.048 -0.259 0.000 1.134 193 H CB 0.560 30.271 29.762 -0.086 0.000 1.842 193 H HN 0.457 nan 8.280 nan 0.000 0.533 194 F N 0.278 120.219 119.950 -0.015 0.000 2.480 194 F HA 0.418 4.945 4.527 -0.000 0.000 0.329 194 F C 0.178 175.955 175.800 -0.039 0.000 1.091 194 F CA -0.610 57.341 58.000 -0.082 0.000 0.972 194 F CB 1.973 40.982 39.000 0.016 0.000 1.150 194 F HN 0.372 nan 8.300 nan 0.000 0.467 195 E N 2.105 122.339 120.200 0.058 0.000 2.186 195 E HA 0.206 4.556 4.350 -0.000 0.000 0.255 195 E C -1.516 175.010 176.600 -0.123 0.000 0.881 195 E CA -0.852 55.500 56.400 -0.081 0.000 0.752 195 E CB 1.362 31.004 29.700 -0.096 0.000 1.176 195 E HN 0.431 nan 8.360 nan 0.000 0.421 196 D N 2.375 122.663 120.400 -0.187 0.000 2.308 196 D HA 0.188 4.827 4.640 -0.000 0.000 0.251 196 D C -0.340 175.762 176.300 -0.329 0.000 1.127 196 D CA 0.239 54.157 54.000 -0.136 0.000 0.876 196 D CB 0.695 41.438 40.800 -0.095 0.000 1.176 196 D HN 0.400 nan 8.370 nan 0.000 0.446 197 H N 1.584 120.594 119.070 -0.100 0.000 2.744 197 H HA 0.332 4.888 4.556 -0.001 0.000 0.339 197 H C -0.270 175.001 175.328 -0.095 0.000 1.004 197 H CA -0.650 55.322 56.048 -0.127 0.000 1.257 197 H CB 2.135 31.793 29.762 -0.173 0.000 1.552 197 H HN 0.155 nan 8.280 nan 0.000 0.522 198 R N 4.218 124.728 120.500 0.015 0.000 2.246 198 R HA 0.403 4.743 4.340 -0.000 0.000 0.332 198 R C -0.990 175.323 176.300 0.022 0.000 0.974 198 R CA -0.561 55.564 56.100 0.041 0.000 0.837 198 R CB 0.482 30.821 30.300 0.065 0.000 1.145 198 R HN 0.546 nan 8.270 nan 0.000 0.467 199 I N 3.941 124.549 120.570 0.063 0.000 2.354 199 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 199 I C -0.319 175.912 176.117 0.191 0.000 0.989 199 I CA -0.435 60.913 61.300 0.080 0.000 1.188 199 I CB 1.842 39.860 38.000 0.030 0.000 1.342 199 I HN 0.514 nan 8.210 nan 0.000 0.457 200 E N 6.793 127.122 120.200 0.216 0.000 2.246 200 E HA 0.447 4.797 4.350 -0.000 0.000 0.266 200 E C -0.969 175.752 176.600 0.201 0.000 0.880 200 E CA -0.665 55.870 56.400 0.224 0.000 0.762 200 E CB 2.793 32.638 29.700 0.242 0.000 1.180 200 E HN 0.478 nan 8.360 nan 0.000 0.416 201 I N 4.403 125.075 120.570 0.169 0.000 2.311 201 I HA 0.001 4.171 4.170 -0.000 0.000 0.297 201 I C 1.318 177.508 176.117 0.121 0.000 1.131 201 I CA -0.238 61.154 61.300 0.153 0.000 1.289 201 I CB 0.282 38.374 38.000 0.153 0.000 1.446 201 I HN 0.561 nan 8.210 nan 0.000 0.524 202 M N 4.286 123.955 119.600 0.115 0.000 2.175 202 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 202 M C 0.592 176.923 176.300 0.052 0.000 1.063 202 M CA 1.421 56.762 55.300 0.069 0.000 1.119 202 M CB -0.983 31.651 32.600 0.056 0.000 1.377 202 M HN 0.573 nan 8.290 nan 0.000 0.415 203 E N -0.714 119.526 120.200 0.067 0.000 2.378 203 E HA 0.366 4.716 4.350 -0.000 0.000 0.283 203 E C -1.218 175.412 176.600 0.049 0.000 0.979 203 E CA -0.569 55.856 56.400 0.042 0.000 0.795 203 E CB 1.519 31.228 29.700 0.016 0.000 1.221 203 E HN 0.127 nan 8.360 nan 0.000 0.428 204 E N 2.727 122.933 120.200 0.011 0.000 2.028 204 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 204 E C 0.011 176.543 176.600 -0.115 0.000 0.962 204 E CA -0.374 55.985 56.400 -0.068 0.000 0.784 204 E CB 1.021 30.702 29.700 -0.033 0.000 1.114 204 E HN 0.471 nan 8.360 nan 0.000 0.414 205 V N 3.676 123.505 119.914 -0.141 0.000 2.307 205 V HA -0.097 4.022 4.120 -0.000 0.000 0.245 205 V C 0.941 176.958 176.094 -0.128 0.000 1.045 205 V CA 1.448 63.684 62.300 -0.106 0.000 1.024 205 V CB -0.269 31.504 31.823 -0.082 0.000 0.651 205 V HN 0.669 nan 8.190 nan 0.000 0.449 206 E N 0.228 120.306 120.200 -0.203 0.000 2.263 206 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 206 E C -0.654 175.799 176.600 -0.245 0.000 0.884 206 E CA -0.892 55.403 56.400 -0.174 0.000 0.766 206 E CB 1.452 31.073 29.700 -0.132 0.000 1.196 206 E HN 0.128 nan 8.360 nan 0.000 0.416 207 K N 2.483 122.788 120.400 -0.157 0.000 2.440 207 K HA 0.013 4.333 4.320 -0.000 0.000 0.275 207 K C 0.793 177.322 176.600 -0.118 0.000 1.082 207 K CA 1.752 57.963 56.287 -0.127 0.000 1.135 207 K CB -0.241 32.222 32.500 -0.061 0.000 0.864 207 K HN 0.755 nan 8.250 nan 0.000 0.479 208 G N 3.685 112.424 108.800 -0.101 0.000 2.168 208 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 208 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 208 G C 0.653 175.587 174.900 0.057 0.000 0.977 208 G CA 0.929 46.073 45.100 0.073 0.000 0.659 208 G HN 0.670 nan 8.290 nan 0.000 0.533 209 K N -2.033 118.255 120.400 -0.186 0.000 2.550 209 K HA 0.351 4.671 4.320 -0.000 0.000 0.205 209 K C 0.268 176.778 176.600 -0.149 0.000 1.429 209 K CA 0.570 56.806 56.287 -0.085 0.000 0.997 209 K CB 1.223 33.682 32.500 -0.068 0.000 1.328 209 K HN 0.393 nan 8.250 nan 0.000 0.546 210 C N 1.185 120.203 119.300 -0.470 0.000 2.642 210 C HA 0.622 5.082 4.460 -0.000 0.000 0.344 210 C C -1.886 172.821 174.990 -0.470 0.000 1.110 210 C CA -0.610 58.236 59.018 -0.287 0.000 1.298 210 C CB 0.009 27.669 27.740 -0.133 0.000 1.827 210 C HN 0.342 nan 8.230 nan 0.000 0.467 211 Y N 3.184 123.500 120.300 0.026 0.000 2.457 211 Y HA 0.560 5.109 4.550 -0.001 0.000 0.343 211 Y C -0.170 175.753 175.900 0.038 0.000 0.994 211 Y CA -0.695 57.425 58.100 0.033 0.000 1.031 211 Y CB 1.449 39.934 38.460 0.042 0.000 1.246 211 Y HN 0.616 nan 8.280 nan 0.000 0.449 212 K N 2.860 123.366 120.400 0.177 0.000 2.274 212 K HA 0.448 4.768 4.320 -0.000 0.000 0.262 212 K C -1.280 175.408 176.600 0.147 0.000 0.961 212 K CA -0.598 55.767 56.287 0.130 0.000 0.833 212 K CB 1.360 33.909 32.500 0.082 0.000 1.102 212 K HN 0.862 nan 8.250 nan 0.000 0.436 213 Q N 3.842 123.725 119.800 0.138 0.000 2.337 213 Q HA 0.209 4.549 4.340 -0.000 0.000 0.270 213 Q C -1.938 174.155 176.000 0.154 0.000 1.043 213 Q CA -0.901 54.989 55.803 0.144 0.000 0.794 213 Q CB 1.386 30.193 28.738 0.116 0.000 1.281 213 Q HN 0.667 nan 8.270 nan 0.000 0.446 214 Y N 2.080 122.400 120.300 0.033 0.000 2.420 214 Y HA 0.512 5.062 4.550 -0.001 0.000 0.334 214 Y C -1.197 174.711 175.900 0.014 0.000 1.094 214 Y CA -0.518 57.588 58.100 0.010 0.000 1.126 214 Y CB 1.702 40.171 38.460 0.015 0.000 1.217 214 Y HN 0.727 nan 8.280 nan 0.000 0.462 215 E N 3.712 123.456 120.200 -0.760 0.000 2.292 215 E HA 0.735 5.085 4.350 -0.000 0.000 0.272 215 E C -1.943 174.135 176.600 -0.869 0.000 0.881 215 E CA -1.044 54.972 56.400 -0.641 0.000 0.754 215 E CB 1.582 31.121 29.700 -0.268 0.000 1.201 215 E HN 0.838 nan 8.360 nan 0.000 0.425 216 A N 2.494 124.972 122.820 -0.570 0.000 2.331 216 A HA 0.876 5.196 4.320 -0.000 0.000 0.320 216 A C -1.108 176.359 177.584 -0.196 0.000 1.138 216 A CA -0.142 51.715 52.037 -0.300 0.000 0.790 216 A CB 1.535 20.476 19.000 -0.097 0.000 1.206 216 A HN 0.586 nan 8.150 nan 0.000 0.470 217 A N 1.512 124.212 122.820 -0.200 0.000 2.449 217 A HA 0.766 5.086 4.320 -0.000 0.000 0.302 217 A C -1.262 176.141 177.584 -0.301 0.000 1.048 217 A CA -0.494 51.353 52.037 -0.316 0.000 0.708 217 A CB 1.646 20.401 19.000 -0.408 0.000 1.274 217 A HN 1.347 nan 8.150 nan 0.000 0.410 218 V N 0.993 120.698 119.914 -0.348 0.000 2.623 218 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 218 V C 0.531 176.412 176.094 -0.355 0.000 1.054 218 V CA -0.201 61.917 62.300 -0.303 0.000 0.882 218 V CB 2.079 33.800 31.823 -0.170 0.000 1.002 218 V HN 1.330 nan 8.190 nan 0.000 0.424 219 G N 4.288 112.787 108.800 -0.502 0.000 2.322 219 G HA2 0.752 4.712 3.960 -0.000 0.000 0.309 219 G HA3 0.752 4.712 3.960 -0.000 0.000 0.309 219 G C -0.438 174.379 174.900 -0.139 0.000 1.121 219 G CA -0.468 44.405 45.100 -0.378 0.000 0.886 219 G HN 0.900 nan 8.290 nan 0.000 0.447 220 R N 1.054 121.547 120.500 -0.012 0.000 2.733 220 R HA 0.497 4.837 4.340 -0.000 0.000 0.272 220 R C -1.420 174.909 176.300 0.049 0.000 1.029 220 R CA -1.093 54.974 56.100 -0.054 0.000 0.888 220 R CB 1.035 31.347 30.300 0.019 0.000 1.251 220 R HN 0.428 nan 8.270 nan 0.000 0.464 221 Y N -0.587 119.882 120.300 0.282 0.000 2.496 221 Y HA 0.381 4.932 4.550 0.000 0.000 0.325 221 Y C 0.574 176.645 175.900 0.286 0.000 1.271 221 Y CA -1.040 57.287 58.100 0.379 0.000 1.368 221 Y CB 1.133 39.747 38.460 0.256 0.000 1.415 221 Y HN 0.550 nan 8.280 nan 0.000 0.527 222 C N 2.939 122.519 119.300 0.466 0.000 2.423 222 C HA 0.061 4.521 4.460 -0.000 0.000 0.378 222 C C 1.050 176.112 174.990 0.120 0.000 1.068 222 C CA -0.791 58.296 59.018 0.115 0.000 1.371 222 C CB -2.667 25.116 27.740 0.071 0.000 1.856 222 C HN 0.953 nan 8.230 nan 0.000 0.523 223 D N 3.116 123.571 120.400 0.092 0.000 2.224 223 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 223 D C 1.857 178.178 176.300 0.036 0.000 0.965 223 D CA 1.158 55.205 54.000 0.077 0.000 0.852 223 D CB 0.062 40.903 40.800 0.069 0.000 0.947 223 D HN 0.546 nan 8.370 nan 0.000 0.494 224 A N 0.439 123.262 122.820 0.005 0.000 1.929 224 A HA 0.375 4.695 4.320 -0.000 0.000 0.216 224 A C 1.605 179.189 177.584 -0.000 0.000 1.176 224 A CA 0.988 53.020 52.037 -0.007 0.000 0.628 224 A CB -0.288 18.693 19.000 -0.031 0.000 0.816 224 A HN 0.397 nan 8.150 nan 0.000 0.444 225 A N 1.135 123.957 122.820 0.004 0.000 2.431 225 A HA 0.617 4.937 4.320 -0.000 0.000 0.318 225 A C -2.610 174.990 177.584 0.027 0.000 1.330 225 A CA -1.422 50.621 52.037 0.010 0.000 0.804 225 A CB 0.361 19.362 19.000 0.001 0.000 1.135 225 A HN 0.268 nan 8.150 nan 0.000 0.483 226 P HA 0.328 nan 4.420 nan 0.000 0.279 226 P C 0.200 177.516 177.300 0.027 0.000 1.252 226 P CA -0.210 62.908 63.100 0.030 0.000 0.811 226 P CB 1.358 33.071 31.700 0.021 0.000 1.035 227 S N 0.267 115.985 115.700 0.030 0.000 2.592 227 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 227 S C 0.830 175.425 174.600 -0.009 0.000 1.326 227 S CA -0.445 57.772 58.200 0.027 0.000 1.024 227 S CB 0.075 63.298 63.200 0.039 0.000 0.921 227 S HN 0.327 nan 8.310 nan 0.000 0.527 228 K N 2.888 123.279 120.400 -0.015 0.000 2.358 228 K HA 0.288 4.608 4.320 -0.000 0.000 0.197 228 K C 0.260 176.815 176.600 -0.075 0.000 1.025 228 K CA 0.141 56.408 56.287 -0.034 0.000 1.104 228 K CB 0.131 32.620 32.500 -0.018 0.000 0.855 228 K HN 0.551 nan 8.250 nan 0.000 0.531 229 L N -0.585 120.554 121.223 -0.140 0.000 3.184 229 L HA 0.234 4.574 4.340 -0.000 0.000 0.283 229 L C 0.769 177.367 176.870 -0.453 0.000 1.218 229 L CA -0.068 54.606 54.840 -0.277 0.000 1.028 229 L CB 1.025 42.910 42.059 -0.290 0.000 1.400 229 L HN 0.293 nan 8.230 nan 0.000 0.591 230 G N -0.231 108.392 108.800 -0.294 0.000 2.159 230 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 230 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 230 G C 0.091 174.863 174.900 -0.215 0.000 0.977 230 G CA 0.037 44.999 45.100 -0.229 0.000 0.652 230 G HN 0.524 nan 8.290 nan 0.000 0.531 231 H N 0.568 119.604 119.070 -0.056 0.000 2.629 231 H HA 0.391 4.947 4.556 -0.000 0.000 0.357 231 H C 1.266 176.523 175.328 -0.118 0.000 1.121 231 H CA 0.050 56.048 56.048 -0.083 0.000 1.406 231 H CB 0.425 30.145 29.762 -0.069 0.000 1.456 231 H HN 0.465 nan 8.280 nan 0.000 0.579 232 N N 0.000 118.651 118.700 -0.081 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.849 53.050 -0.334 0.000 0.885 232 N CB 0.000 37.931 38.487 -0.927 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667