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 2i6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYWVRRKTIG GSGLPYTENE ILEWRKEGVK RVLVLPEDWE IEESWGDKDY DATA SEQUENCE YLSILKKNGL QPLHIPIPDG GVPSDSQFLT IMKWLLSEKE GNLVHSVGGI DATA SEQUENCE GRTGTILASY LILTEGLEVE SAIDEVRLVR PGAVQTYEQE MFLLRVEGMR DATA SEQUENCE KSWLKNIYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.172 0.000 1.302 2 Y N -0.075 120.089 120.300 -0.228 0.000 2.553 2 Y HA 0.817 5.385 4.550 0.030 0.000 0.347 2 Y C -2.130 173.601 175.900 -0.282 0.000 1.019 2 Y CA -1.067 56.936 58.100 -0.161 0.000 1.032 2 Y CB 1.052 39.480 38.460 -0.054 0.000 1.284 2 Y HN 0.689 nan 8.280 nan 0.000 0.466 3 W N 2.506 123.910 121.300 0.173 0.000 2.469 3 W HA 0.595 5.267 4.660 0.021 0.000 0.320 3 W C 0.165 176.805 176.519 0.201 0.000 1.086 3 W CA -0.676 56.732 57.345 0.104 0.000 1.211 3 W CB 2.193 31.685 29.460 0.053 0.000 1.298 3 W HN 0.506 nan 8.180 nan 0.000 0.525 4 V N 2.384 122.581 119.914 0.472 0.000 2.436 4 V HA 0.115 4.254 4.120 0.032 0.000 0.240 4 V C 0.722 176.981 176.094 0.275 0.000 1.040 4 V CA 0.921 63.418 62.300 0.328 0.000 1.052 4 V CB -0.377 31.616 31.823 0.283 0.000 0.707 4 V HN 0.253 nan 8.190 nan 0.000 0.469 5 R N 1.049 121.728 120.500 0.298 0.000 2.393 5 R HA 0.430 4.789 4.340 0.032 0.000 0.315 5 R C -0.350 176.000 176.300 0.083 0.000 0.952 5 R CA -0.551 55.654 56.100 0.175 0.000 0.842 5 R CB 0.725 31.126 30.300 0.168 0.000 1.163 5 R HN 0.316 nan 8.270 nan 0.000 0.450 6 R N 3.495 123.953 120.500 -0.069 0.000 2.633 6 R HA -0.074 4.285 4.340 0.032 0.000 0.357 6 R C 0.139 176.018 176.300 -0.701 0.000 0.923 6 R CA 0.454 56.308 56.100 -0.410 0.000 1.046 6 R CB 0.090 30.226 30.300 -0.274 0.000 0.924 6 R HN 0.472 nan 8.270 nan 0.000 0.413 7 K N -0.727 118.698 120.400 -1.626 0.000 3.446 7 K HA -0.197 4.142 4.320 0.032 0.000 0.312 7 K C 0.938 177.212 176.600 -0.544 0.000 1.329 7 K CA 1.782 57.149 56.287 -1.534 0.000 0.935 7 K CB -1.873 30.153 32.500 -0.790 0.000 1.281 7 K HN 0.789 nan 8.250 nan 0.000 0.457 8 T N -2.484 111.949 114.554 -0.201 0.000 3.056 8 T HA 0.449 4.819 4.350 0.032 0.000 0.243 8 T C 0.869 175.681 174.700 0.187 0.000 0.995 8 T CA 0.315 62.438 62.100 0.039 0.000 1.091 8 T CB 0.658 69.562 68.868 0.061 0.000 0.990 8 T HN 0.253 nan 8.240 nan 0.000 0.464 9 I N 0.764 121.544 120.570 0.349 0.000 2.667 9 I HA 0.618 4.807 4.170 0.032 0.000 0.288 9 I C -0.874 175.409 176.117 0.278 0.000 1.267 9 I CA -0.649 60.773 61.300 0.203 0.000 1.055 9 I CB 1.609 39.508 38.000 -0.168 0.000 1.294 9 I HN 0.492 nan 8.210 nan 0.000 0.429 10 G N 3.793 112.519 108.800 -0.124 0.000 2.866 10 G HA2 0.873 4.852 3.960 0.032 0.000 0.289 10 G HA3 0.873 4.852 3.960 0.032 0.000 0.289 10 G C -1.204 173.296 174.900 -0.666 0.000 1.396 10 G CA -0.454 44.396 45.100 -0.416 0.000 0.848 10 G HN 0.857 nan 8.290 nan 0.000 0.515 11 G N -1.477 106.611 108.800 -1.188 0.000 2.649 11 G HA2 0.878 4.857 3.960 0.032 0.000 0.290 11 G HA3 0.878 4.857 3.960 0.032 0.000 0.290 11 G C -0.649 173.338 174.900 -1.522 0.000 1.426 11 G CA 0.598 45.014 45.100 -1.139 0.000 0.794 11 G HN 1.906 nan 8.290 nan 0.000 0.483 12 S N -1.914 113.383 115.700 -0.672 0.000 2.683 12 S HA 0.801 5.290 4.470 0.032 0.000 0.269 12 S C 0.385 174.975 174.600 -0.017 0.000 1.165 12 S CA 0.086 58.108 58.200 -0.296 0.000 0.840 12 S CB 0.856 63.861 63.200 -0.325 0.000 1.169 12 S HN 1.865 nan 8.310 nan 0.000 0.490 13 G N -0.269 108.582 108.800 0.084 0.000 2.546 13 G HA2 0.517 4.496 3.960 0.032 0.000 0.239 13 G HA3 0.517 4.496 3.960 0.032 0.000 0.239 13 G C -0.569 174.455 174.900 0.206 0.000 1.476 13 G CA -0.322 44.860 45.100 0.136 0.000 1.064 13 G HN 1.177 nan 8.290 nan 0.000 0.561 14 L N 2.046 123.389 121.223 0.200 0.000 2.265 14 L HA 0.507 4.866 4.340 0.032 0.000 0.288 14 L C -1.838 175.158 176.870 0.210 0.000 1.058 14 L CA -2.064 52.898 54.840 0.203 0.000 0.809 14 L CB 0.900 43.046 42.059 0.144 0.000 1.179 14 L HN 0.261 nan 8.230 nan 0.000 0.429 15 P HA 0.034 nan 4.420 nan 0.000 0.272 15 P C -0.700 176.802 177.300 0.338 0.000 1.230 15 P CA 0.103 63.358 63.100 0.257 0.000 0.788 15 P CB 0.838 32.574 31.700 0.060 0.000 0.949 16 Y N 0.523 120.820 120.300 -0.005 0.000 2.559 16 Y HA 0.090 4.658 4.550 0.031 0.000 0.279 16 Y C 1.047 176.599 175.900 -0.580 0.000 1.117 16 Y CA 0.575 58.477 58.100 -0.330 0.000 1.263 16 Y CB 0.678 38.989 38.460 -0.250 0.000 1.230 16 Y HN 0.436 nan 8.280 nan 0.000 0.528 17 T N -2.365 112.087 114.554 -0.170 0.000 2.908 17 T HA 0.222 4.591 4.350 0.032 0.000 0.290 17 T C 0.608 175.384 174.700 0.127 0.000 1.034 17 T CA -0.381 61.627 62.100 -0.155 0.000 1.010 17 T CB 2.060 70.871 68.868 -0.096 0.000 1.068 17 T HN 0.234 nan 8.240 nan 0.000 0.481 18 E N 1.641 121.957 120.200 0.193 0.000 2.114 18 E HA -0.276 4.094 4.350 0.032 0.000 0.199 18 E C 1.663 178.232 176.600 -0.052 0.000 1.008 18 E CA 2.212 58.672 56.400 0.101 0.000 0.810 18 E CB -0.385 29.357 29.700 0.070 0.000 0.739 18 E HN 0.697 nan 8.360 nan 0.000 0.456 19 N N 0.583 119.258 118.700 -0.042 0.000 2.037 19 N HA -0.225 4.535 4.740 0.032 0.000 0.196 19 N C 1.500 176.928 175.510 -0.137 0.000 1.034 19 N CA 1.823 54.833 53.050 -0.068 0.000 0.861 19 N CB -0.305 38.162 38.487 -0.034 0.000 1.039 19 N HN 0.355 nan 8.380 nan 0.000 0.427 20 E N -0.133 119.975 120.200 -0.154 0.000 2.187 20 E HA -0.174 4.196 4.350 0.032 0.000 0.199 20 E C 1.798 177.961 176.600 -0.728 0.000 1.004 20 E CA 0.827 57.065 56.400 -0.270 0.000 0.813 20 E CB -0.174 29.428 29.700 -0.162 0.000 0.736 20 E HN 0.475 nan 8.360 nan 0.000 0.468 21 I N 0.391 120.521 120.570 -0.733 0.000 2.500 21 I HA -0.190 4.000 4.170 0.032 0.000 0.252 21 I C 2.031 177.871 176.117 -0.462 0.000 1.142 21 I CA 0.731 61.425 61.300 -1.011 0.000 1.451 21 I CB -0.033 37.566 38.000 -0.668 0.000 1.093 21 I HN 0.112 nan 8.210 nan 0.000 0.430 22 L N 0.225 121.291 121.223 -0.261 0.000 2.492 22 L HA -0.048 4.311 4.340 0.032 0.000 0.223 22 L C 2.399 179.244 176.870 -0.041 0.000 1.132 22 L CA 0.455 55.232 54.840 -0.104 0.000 0.850 22 L CB -0.257 41.758 42.059 -0.073 0.000 0.966 22 L HN 0.162 nan 8.230 nan 0.000 0.454 23 E N -0.396 119.754 120.200 -0.083 0.000 2.072 23 E HA -0.170 4.200 4.350 0.032 0.000 0.190 23 E C 1.944 178.657 176.600 0.189 0.000 0.982 23 E CA 1.007 57.430 56.400 0.038 0.000 0.803 23 E CB -0.081 29.638 29.700 0.032 0.000 0.755 23 E HN 0.470 nan 8.360 nan 0.000 0.453 24 W N 1.554 122.842 121.300 -0.020 0.000 2.353 24 W HA -0.052 4.631 4.660 0.038 0.000 0.319 24 W C 2.439 178.965 176.519 0.013 0.000 1.207 24 W CA 0.387 57.709 57.345 -0.038 0.000 1.291 24 W CB -1.414 28.000 29.460 -0.078 0.000 1.159 24 W HN 0.130 nan 8.180 nan 0.000 0.478 25 R N 0.899 121.546 120.500 0.244 0.000 2.119 25 R HA -0.223 4.137 4.340 0.032 0.000 0.246 25 R C 2.105 178.484 176.300 0.131 0.000 1.146 25 R CA 2.250 58.438 56.100 0.148 0.000 0.962 25 R CB -0.312 30.030 30.300 0.070 0.000 0.863 25 R HN 0.115 nan 8.270 nan 0.000 0.442 26 K N -0.203 120.269 120.400 0.120 0.000 2.103 26 K HA -0.086 4.254 4.320 0.032 0.000 0.204 26 K C 1.840 178.525 176.600 0.141 0.000 1.052 26 K CA 0.927 57.276 56.287 0.105 0.000 0.945 26 K CB 0.032 32.580 32.500 0.079 0.000 0.722 26 K HN 0.215 nan 8.250 nan 0.000 0.443 27 E N -0.354 119.966 120.200 0.199 0.000 2.511 27 E HA -0.062 4.307 4.350 0.032 0.000 0.196 27 E C 0.641 177.451 176.600 0.350 0.000 1.066 27 E CA 0.590 57.153 56.400 0.272 0.000 0.871 27 E CB 0.510 30.398 29.700 0.314 0.000 0.863 27 E HN 0.535 nan 8.360 nan 0.000 0.520 28 G N 0.347 109.314 108.800 0.278 0.000 2.205 28 G HA2 -0.218 3.762 3.960 0.032 0.000 0.180 28 G HA3 -0.218 3.762 3.960 0.032 0.000 0.180 28 G C 0.353 175.439 174.900 0.311 0.000 1.004 28 G CA 0.106 45.362 45.100 0.260 0.000 0.670 28 G HN 0.120 nan 8.290 nan 0.000 0.496 29 V N 1.260 121.354 119.914 0.300 0.000 2.872 29 V HA 0.387 4.527 4.120 0.032 0.000 0.307 29 V C 1.225 177.410 176.094 0.151 0.000 1.072 29 V CA 0.768 63.194 62.300 0.210 0.000 1.148 29 V CB 1.513 33.409 31.823 0.121 0.000 0.954 29 V HN 0.281 nan 8.190 nan 0.000 0.490 30 K N 2.689 123.156 120.400 0.112 0.000 2.567 30 K HA 0.328 4.667 4.320 0.032 0.000 0.199 30 K C 0.555 177.194 176.600 0.064 0.000 1.412 30 K CA 0.295 56.623 56.287 0.069 0.000 1.020 30 K CB 0.554 33.074 32.500 0.032 0.000 1.487 30 K HN 0.559 nan 8.250 nan 0.000 0.531 31 R N 0.281 120.823 120.500 0.070 0.000 2.939 31 R HA 0.724 5.083 4.340 0.032 0.000 0.254 31 R C -0.856 175.559 176.300 0.191 0.000 1.123 31 R CA -0.921 55.265 56.100 0.143 0.000 1.020 31 R CB 2.108 32.437 30.300 0.049 0.000 1.206 31 R HN -0.261 nan 8.270 nan 0.000 0.491 32 V N 1.733 121.839 119.914 0.319 0.000 2.752 32 V HA 0.200 4.339 4.120 0.032 0.000 0.302 32 V C -1.578 174.577 176.094 0.102 0.000 1.133 32 V CA -0.735 61.673 62.300 0.180 0.000 0.919 32 V CB 2.042 33.951 31.823 0.144 0.000 1.026 32 V HN 0.477 nan 8.190 nan 0.000 0.429 33 L N 6.643 127.869 121.223 0.005 0.000 2.272 33 L HA 0.601 4.961 4.340 0.032 0.000 0.284 33 L C -0.283 176.449 176.870 -0.230 0.000 1.045 33 L CA 0.148 54.851 54.840 -0.228 0.000 0.842 33 L CB 1.283 43.218 42.059 -0.207 0.000 1.224 33 L HN 0.469 nan 8.230 nan 0.000 0.430 34 V N 7.155 126.943 119.914 -0.209 0.000 2.470 34 V HA 0.078 4.218 4.120 0.032 0.000 0.276 34 V C 1.232 177.199 176.094 -0.213 0.000 1.040 34 V CA 0.058 62.179 62.300 -0.300 0.000 1.008 34 V CB 0.952 32.731 31.823 -0.074 0.000 0.990 34 V HN 0.798 nan 8.190 nan 0.000 0.477 35 L N 5.093 126.084 121.223 -0.387 0.000 2.515 35 L HA 0.218 4.577 4.340 0.032 0.000 0.223 35 L C -1.615 175.186 176.870 -0.115 0.000 1.079 35 L CA -0.427 54.294 54.840 -0.198 0.000 0.857 35 L CB -0.499 41.434 42.059 -0.210 0.000 1.050 35 L HN 0.504 nan 8.230 nan 0.000 0.476 36 P HA -0.024 nan 4.420 nan 0.000 0.271 36 P C -0.347 176.916 177.300 -0.060 0.000 1.238 36 P CA 0.261 63.282 63.100 -0.130 0.000 0.794 36 P CB 0.460 32.063 31.700 -0.162 0.000 0.959 37 E N 0.278 120.340 120.200 -0.230 0.000 2.283 37 E HA 0.032 4.401 4.350 0.032 0.000 0.271 37 E C 0.481 176.954 176.600 -0.211 0.000 1.031 37 E CA -0.300 55.995 56.400 -0.174 0.000 0.868 37 E CB 0.481 30.084 29.700 -0.161 0.000 1.094 37 E HN 0.378 nan 8.360 nan 0.000 0.401 38 D N 2.394 122.825 120.400 0.051 0.000 2.303 38 D HA -0.273 4.386 4.640 0.032 0.000 0.190 38 D C 1.717 178.026 176.300 0.015 0.000 1.011 38 D CA 2.120 56.186 54.000 0.109 0.000 0.860 38 D CB -0.250 40.662 40.800 0.186 0.000 0.961 38 D HN 0.690 nan 8.370 nan 0.000 0.453 39 W N 1.465 122.809 121.300 0.074 0.000 2.350 39 W HA -0.136 4.544 4.660 0.034 0.000 0.289 39 W C 1.541 178.096 176.519 0.060 0.000 1.215 39 W CA 0.997 58.378 57.345 0.059 0.000 1.236 39 W CB -1.021 28.465 29.460 0.043 0.000 1.130 39 W HN 0.126 nan 8.180 nan 0.000 0.541 40 E N 0.964 120.474 120.200 -1.150 0.000 2.077 40 E HA -0.181 4.188 4.350 0.032 0.000 0.193 40 E C 2.295 178.691 176.600 -0.340 0.000 0.989 40 E CA 1.990 57.808 56.400 -0.970 0.000 0.800 40 E CB -0.313 28.769 29.700 -1.030 0.000 0.746 40 E HN 0.296 nan 8.360 nan 0.000 0.452 41 I N 1.495 121.919 120.570 -0.243 0.000 2.090 41 I HA -0.305 3.885 4.170 0.032 0.000 0.236 41 I C 2.644 178.799 176.117 0.063 0.000 1.064 41 I CA 1.650 62.884 61.300 -0.109 0.000 1.324 41 I CB -0.588 37.321 38.000 -0.152 0.000 1.044 41 I HN 0.154 nan 8.210 nan 0.000 0.399 42 E N 1.321 121.568 120.200 0.079 0.000 2.160 42 E HA -0.274 4.095 4.350 0.032 0.000 0.195 42 E C 1.766 178.443 176.600 0.128 0.000 0.991 42 E CA 1.406 57.892 56.400 0.143 0.000 0.810 42 E CB -0.509 29.274 29.700 0.139 0.000 0.742 42 E HN 0.535 nan 8.360 nan 0.000 0.466 43 E N 0.283 120.553 120.200 0.115 0.000 2.333 43 E HA -0.119 4.250 4.350 0.032 0.000 0.198 43 E C 1.772 178.418 176.600 0.077 0.000 1.007 43 E CA 0.915 57.385 56.400 0.116 0.000 0.845 43 E CB 0.038 29.831 29.700 0.156 0.000 0.766 43 E HN 0.242 nan 8.360 nan 0.000 0.507 44 S N -1.265 114.474 115.700 0.065 0.000 2.460 44 S HA -0.013 4.477 4.470 0.032 0.000 0.226 44 S C 1.089 175.517 174.600 -0.286 0.000 1.057 44 S CA 0.092 58.279 58.200 -0.021 0.000 0.948 44 S CB 0.090 63.294 63.200 0.006 0.000 0.822 44 S HN 0.320 nan 8.310 nan 0.000 0.512 45 W N 0.686 121.953 121.300 -0.055 0.000 2.808 45 W HA 0.433 5.114 4.660 0.034 0.000 0.266 45 W C 1.836 178.307 176.519 -0.079 0.000 1.247 45 W CA 0.392 57.705 57.345 -0.053 0.000 1.440 45 W CB -0.182 29.336 29.460 0.097 0.000 1.040 45 W HN 0.456 nan 8.180 nan 0.000 0.606 46 G N -0.774 108.118 108.800 0.153 0.000 2.284 46 G HA2 -0.233 3.746 3.960 0.032 0.000 0.216 46 G HA3 -0.233 3.746 3.960 0.032 0.000 0.216 46 G C -0.228 174.730 174.900 0.097 0.000 1.009 46 G CA 0.198 45.339 45.100 0.068 0.000 0.625 46 G HN 0.230 nan 8.290 nan 0.000 0.501 47 D N -0.061 120.444 120.400 0.176 0.000 2.616 47 D HA 0.310 4.969 4.640 0.032 0.000 0.238 47 D C 1.132 177.578 176.300 0.243 0.000 1.354 47 D CA -0.434 53.678 54.000 0.185 0.000 0.970 47 D CB 1.282 42.178 40.800 0.161 0.000 1.369 47 D HN 0.021 nan 8.370 nan 0.000 0.585 48 K N 2.931 123.428 120.400 0.162 0.000 1.987 48 K HA -0.184 4.155 4.320 0.032 0.000 0.216 48 K C 0.662 177.318 176.600 0.094 0.000 1.051 48 K CA 1.510 57.864 56.287 0.112 0.000 0.942 48 K CB -0.054 32.501 32.500 0.091 0.000 0.722 48 K HN 0.446 nan 8.250 nan 0.000 0.444 49 D N -0.441 120.011 120.400 0.086 0.000 2.228 49 D HA -0.182 4.477 4.640 0.032 0.000 0.203 49 D C 1.691 178.001 176.300 0.017 0.000 0.988 49 D CA 0.899 54.923 54.000 0.041 0.000 0.864 49 D CB -0.293 40.539 40.800 0.053 0.000 0.928 49 D HN 0.412 nan 8.370 nan 0.000 0.469 50 Y N -0.225 120.066 120.300 -0.016 0.000 2.263 50 Y HA -0.246 4.324 4.550 0.034 0.000 0.292 50 Y C 2.205 178.027 175.900 -0.130 0.000 1.130 50 Y CA 1.076 59.154 58.100 -0.036 0.000 1.179 50 Y CB -0.374 38.105 38.460 0.032 0.000 0.998 50 Y HN -0.040 nan 8.280 nan 0.000 0.532 51 Y N 0.547 120.653 120.300 -0.323 0.000 2.200 51 Y HA -0.165 4.404 4.550 0.031 0.000 0.290 51 Y C 1.856 177.412 175.900 -0.574 0.000 1.137 51 Y CA 1.796 59.474 58.100 -0.703 0.000 1.163 51 Y CB -0.587 37.437 38.460 -0.726 0.000 0.988 51 Y HN 0.155 nan 8.280 nan 0.000 0.518 52 L N 0.113 121.056 121.223 -0.466 0.000 2.275 52 L HA -0.170 4.189 4.340 0.032 0.000 0.215 52 L C 2.651 179.279 176.870 -0.404 0.000 1.119 52 L CA 1.390 55.965 54.840 -0.441 0.000 0.790 52 L CB -0.746 41.184 42.059 -0.216 0.000 0.919 52 L HN 0.388 nan 8.230 nan 0.000 0.443 53 S N 0.567 116.026 115.700 -0.402 0.000 2.395 53 S HA -0.111 4.378 4.470 0.032 0.000 0.225 53 S C 1.917 176.270 174.600 -0.412 0.000 1.027 53 S CA 0.824 58.821 58.200 -0.338 0.000 0.965 53 S CB -0.533 62.495 63.200 -0.287 0.000 0.812 53 S HN 0.561 nan 8.310 nan 0.000 0.482 54 I N -0.809 119.393 120.570 -0.613 0.000 2.617 54 I HA 0.085 4.275 4.170 0.032 0.000 0.256 54 I C 2.292 178.128 176.117 -0.469 0.000 1.167 54 I CA 0.636 61.611 61.300 -0.543 0.000 1.469 54 I CB -0.575 37.030 38.000 -0.658 0.000 1.098 54 I HN 0.186 nan 8.210 nan 0.000 0.436 55 L N 1.226 122.108 121.223 -0.569 0.000 2.017 55 L HA -0.155 4.204 4.340 0.032 0.000 0.208 55 L C 2.698 179.426 176.870 -0.237 0.000 1.073 55 L CA 1.736 56.320 54.840 -0.426 0.000 0.745 55 L CB -0.479 41.295 42.059 -0.474 0.000 0.894 55 L HN 0.219 nan 8.230 nan 0.000 0.432 56 K N -0.425 119.841 120.400 -0.224 0.000 2.155 56 K HA -0.161 4.179 4.320 0.032 0.000 0.203 56 K C 2.203 178.727 176.600 -0.126 0.000 1.052 56 K CA 0.592 56.798 56.287 -0.134 0.000 0.948 56 K CB 0.029 32.458 32.500 -0.119 0.000 0.728 56 K HN 0.023 nan 8.250 nan 0.000 0.448 57 K N 1.463 121.759 120.400 -0.172 0.000 2.032 57 K HA -0.150 4.190 4.320 0.032 0.000 0.209 57 K C 0.983 177.518 176.600 -0.108 0.000 1.048 57 K CA 1.510 57.712 56.287 -0.142 0.000 0.927 57 K CB -0.187 32.204 32.500 -0.180 0.000 0.712 57 K HN 0.189 nan 8.250 nan 0.000 0.441 58 N N 0.018 118.646 118.700 -0.119 0.000 2.421 58 N HA -0.015 4.745 4.740 0.032 0.000 0.201 58 N C 0.953 176.435 175.510 -0.047 0.000 1.198 58 N CA 0.759 53.761 53.050 -0.080 0.000 0.838 58 N CB 0.672 39.104 38.487 -0.092 0.000 1.011 58 N HN 0.498 nan 8.380 nan 0.000 0.463 59 G N 1.224 109.994 108.800 -0.049 0.000 4.165 59 G HA2 -0.287 3.693 3.960 0.032 0.000 0.211 59 G HA3 -0.287 3.693 3.960 0.032 0.000 0.211 59 G C 0.065 174.958 174.900 -0.011 0.000 1.469 59 G CA -0.251 44.834 45.100 -0.025 0.000 0.964 59 G HN 0.302 nan 8.290 nan 0.000 0.613 60 L N 1.782 123.009 121.223 0.007 0.000 3.184 60 L HA -0.038 4.322 4.340 0.032 0.000 0.341 60 L C 0.356 177.257 176.870 0.051 0.000 1.112 60 L CA 0.528 55.394 54.840 0.043 0.000 0.842 60 L CB -0.153 41.941 42.059 0.060 0.000 1.260 60 L HN 0.515 nan 8.230 nan 0.000 0.573 61 Q N 6.020 125.889 119.800 0.114 0.000 2.307 61 Q HA 0.242 4.602 4.340 0.032 0.000 0.261 61 Q C -2.115 174.046 176.000 0.267 0.000 1.051 61 Q CA -1.157 54.763 55.803 0.194 0.000 0.911 61 Q CB 0.304 29.198 28.738 0.260 0.000 1.227 61 Q HN 0.324 nan 8.270 nan 0.000 0.418 62 P HA 0.158 nan 4.420 nan 0.000 0.297 62 P C -1.297 175.890 177.300 -0.188 0.000 1.319 62 P CA -0.673 62.405 63.100 -0.036 0.000 0.810 62 P CB 1.100 32.736 31.700 -0.108 0.000 0.947 63 L N 5.132 126.076 121.223 -0.465 0.000 2.324 63 L HA 0.410 4.769 4.340 0.032 0.000 0.274 63 L C -0.608 176.037 176.870 -0.375 0.000 1.012 63 L CA -0.697 53.729 54.840 -0.689 0.000 0.859 63 L CB 0.305 41.341 42.059 -1.704 0.000 1.224 63 L HN 0.370 nan 8.230 nan 0.000 0.429 64 H N 6.300 125.191 119.070 -0.297 0.000 2.782 64 H HA 0.451 5.026 4.556 0.030 0.000 0.285 64 H C -0.999 174.212 175.328 -0.195 0.000 1.093 64 H CA -0.575 55.349 56.048 -0.206 0.000 1.410 64 H CB 0.360 30.051 29.762 -0.119 0.000 1.439 64 H HN 0.469 nan 8.280 nan 0.000 0.469 65 I N 9.297 129.763 120.570 -0.173 0.000 2.466 65 I HA 0.191 4.380 4.170 0.032 0.000 0.279 65 I C -2.512 173.461 176.117 -0.239 0.000 1.033 65 I CA -2.235 58.912 61.300 -0.256 0.000 1.123 65 I CB 1.708 39.590 38.000 -0.195 0.000 1.237 65 I HN 0.514 nan 8.210 nan 0.000 0.460 66 P HA 0.264 nan 4.420 nan 0.000 0.267 66 P C -0.665 176.566 177.300 -0.116 0.000 1.205 66 P CA 0.157 63.131 63.100 -0.211 0.000 0.765 66 P CB 1.168 32.727 31.700 -0.235 0.000 0.828 67 I N 5.040 125.562 120.570 -0.081 0.000 2.529 67 I HA 0.259 4.449 4.170 0.032 0.000 0.284 67 I C -2.511 173.587 176.117 -0.033 0.000 1.088 67 I CA -2.858 58.400 61.300 -0.070 0.000 1.062 67 I CB 2.400 40.340 38.000 -0.101 0.000 1.218 67 I HN 0.040 nan 8.210 nan 0.000 0.442 68 P HA -0.026 nan 4.420 nan 0.000 0.267 68 P C -0.461 176.869 177.300 0.049 0.000 1.200 68 P CA -0.088 63.055 63.100 0.071 0.000 0.772 68 P CB 0.472 32.221 31.700 0.083 0.000 0.855 69 D N 2.090 122.546 120.400 0.093 0.000 2.583 69 D HA 0.023 4.683 4.640 0.032 0.000 0.232 69 D C 1.518 177.847 176.300 0.047 0.000 1.128 69 D CA 2.123 56.163 54.000 0.066 0.000 0.859 69 D CB -0.094 40.778 40.800 0.120 0.000 1.169 69 D HN 0.665 nan 8.370 nan 0.000 0.481 70 G N 2.263 111.075 108.800 0.020 0.000 2.189 70 G HA2 -0.204 3.775 3.960 0.032 0.000 0.267 70 G HA3 -0.204 3.775 3.960 0.032 0.000 0.267 70 G C 0.712 175.612 174.900 -0.000 0.000 0.975 70 G CA 0.675 45.783 45.100 0.014 0.000 0.644 70 G HN 0.847 nan 8.290 nan 0.000 0.537 71 G N -1.462 107.327 108.800 -0.018 0.000 2.583 71 G HA2 0.876 4.856 3.960 0.032 0.000 0.280 71 G HA3 0.876 4.856 3.960 0.032 0.000 0.280 71 G C -0.031 174.798 174.900 -0.119 0.000 1.376 71 G CA 0.372 45.447 45.100 -0.043 0.000 1.043 71 G HN 1.558 nan 8.290 nan 0.000 0.538 72 V N -3.102 116.707 119.914 -0.175 0.000 3.078 72 V HA 0.749 4.888 4.120 0.032 0.000 0.311 72 V C -2.569 173.307 176.094 -0.363 0.000 1.138 72 V CA -2.181 59.886 62.300 -0.387 0.000 1.007 72 V CB 1.762 33.269 31.823 -0.527 0.000 1.045 72 V HN 0.715 nan 8.190 nan 0.000 0.432 73 P HA 0.217 nan 4.420 nan 0.000 0.272 73 P C -0.082 177.141 177.300 -0.129 0.000 1.223 73 P CA 0.259 63.206 63.100 -0.255 0.000 0.784 73 P CB 1.057 32.642 31.700 -0.193 0.000 0.923 74 S N 0.630 116.335 115.700 0.009 0.000 2.586 74 S HA 0.116 4.605 4.470 0.032 0.000 0.274 74 S C 0.993 175.720 174.600 0.212 0.000 1.281 74 S CA -0.581 57.675 58.200 0.094 0.000 1.035 74 S CB 0.514 63.756 63.200 0.070 0.000 0.962 74 S HN 0.413 nan 8.310 nan 0.000 0.512 75 D N 2.167 122.742 120.400 0.291 0.000 2.242 75 D HA -0.241 4.418 4.640 0.032 0.000 0.190 75 D C 2.242 178.773 176.300 0.385 0.000 1.012 75 D CA 2.277 56.542 54.000 0.441 0.000 0.875 75 D CB -0.632 40.375 40.800 0.344 0.000 0.922 75 D HN 0.774 nan 8.370 nan 0.000 0.448 76 S N 0.778 116.619 115.700 0.236 0.000 2.338 76 S HA -0.215 4.274 4.470 0.032 0.000 0.218 76 S C 2.022 176.713 174.600 0.151 0.000 1.032 76 S CA 0.937 59.241 58.200 0.174 0.000 0.999 76 S CB -0.662 62.603 63.200 0.108 0.000 0.905 76 S HN 0.320 nan 8.310 nan 0.000 0.439 77 Q N 0.196 120.068 119.800 0.121 0.000 2.062 77 Q HA -0.167 4.193 4.340 0.032 0.000 0.209 77 Q C 1.999 178.072 176.000 0.122 0.000 0.996 77 Q CA 1.913 57.763 55.803 0.077 0.000 0.859 77 Q CB -0.518 28.244 28.738 0.041 0.000 0.920 77 Q HN 0.571 nan 8.270 nan 0.000 0.415 78 F N 1.348 121.306 119.950 0.014 0.000 2.043 78 F HA -0.262 4.299 4.527 0.057 0.000 0.297 78 F C 2.067 177.861 175.800 -0.010 0.000 1.121 78 F CA 1.436 59.427 58.000 -0.015 0.000 1.199 78 F CB -0.671 38.325 39.000 -0.007 0.000 0.968 78 F HN 0.078 nan 8.300 nan 0.000 0.478 79 L N 0.141 121.372 121.223 0.013 0.000 2.081 79 L HA -0.216 4.143 4.340 0.032 0.000 0.212 79 L C 2.207 179.046 176.870 -0.051 0.000 1.080 79 L CA 2.522 57.344 54.840 -0.031 0.000 0.754 79 L CB -1.339 40.838 42.059 0.196 0.000 0.893 79 L HN 0.231 nan 8.230 nan 0.000 0.433 80 T N -0.610 113.945 114.554 0.002 0.000 2.962 80 T HA -0.057 4.312 4.350 0.032 0.000 0.270 80 T C 1.963 176.662 174.700 -0.002 0.000 1.088 80 T CA 1.508 63.613 62.100 0.009 0.000 1.127 80 T CB -0.187 68.687 68.868 0.010 0.000 0.883 80 T HN 0.316 nan 8.240 nan 0.000 0.493 81 I N 0.410 120.943 120.570 -0.063 0.000 2.277 81 I HA -0.106 4.083 4.170 0.032 0.000 0.243 81 I C 2.395 178.500 176.117 -0.020 0.000 1.094 81 I CA 0.812 62.083 61.300 -0.048 0.000 1.393 81 I CB -0.222 37.742 38.000 -0.059 0.000 1.078 81 I HN 0.178 nan 8.210 nan 0.000 0.417 82 M N 0.688 120.154 119.600 -0.224 0.000 2.067 82 M HA -0.230 4.269 4.480 0.032 0.000 0.260 82 M C 2.285 178.554 176.300 -0.051 0.000 1.069 82 M CA 1.676 56.875 55.300 -0.167 0.000 1.117 82 M CB -1.390 31.010 32.600 -0.333 0.000 1.334 82 M HN 0.142 nan 8.290 nan 0.000 0.407 83 K N -0.441 119.927 120.400 -0.054 0.000 2.107 83 K HA -0.264 4.075 4.320 0.032 0.000 0.211 83 K C 2.197 178.809 176.600 0.020 0.000 1.049 83 K CA 1.973 58.237 56.287 -0.037 0.000 0.927 83 K CB -0.453 32.048 32.500 0.003 0.000 0.714 83 K HN 0.544 nan 8.250 nan 0.000 0.452 84 W N 1.467 122.709 121.300 -0.097 0.000 2.352 84 W HA -0.229 4.466 4.660 0.059 0.000 0.322 84 W C 1.677 178.152 176.519 -0.074 0.000 1.208 84 W CA 1.380 58.679 57.345 -0.078 0.000 1.286 84 W CB -0.600 28.816 29.460 -0.074 0.000 1.167 84 W HN 0.106 nan 8.180 nan 0.000 0.469 85 L N 0.849 122.114 121.223 0.069 0.000 2.046 85 L HA -0.186 4.173 4.340 0.032 0.000 0.208 85 L C 1.501 178.336 176.870 -0.059 0.000 1.077 85 L CA 0.702 55.504 54.840 -0.063 0.000 0.747 85 L CB -1.050 41.010 42.059 0.000 0.000 0.896 85 L HN -0.110 nan 8.230 nan 0.000 0.432 86 L N 1.090 122.318 121.223 0.009 0.000 2.583 86 L HA 0.106 4.466 4.340 0.032 0.000 0.239 86 L C 0.562 177.356 176.870 -0.126 0.000 1.347 86 L CA 0.717 55.559 54.840 0.003 0.000 1.246 86 L CB -0.933 41.115 42.059 -0.017 0.000 1.496 86 L HN 0.335 nan 8.230 nan 0.000 0.413 87 S N -1.647 113.966 115.700 -0.146 0.000 2.906 87 S HA 0.197 4.686 4.470 0.032 0.000 0.195 87 S C 0.352 174.825 174.600 -0.212 0.000 0.778 87 S CA -0.462 57.633 58.200 -0.175 0.000 0.980 87 S CB 0.273 63.358 63.200 -0.191 0.000 1.469 87 S HN 0.297 nan 8.310 nan 0.000 0.550 88 E N 0.802 120.895 120.200 -0.179 0.000 2.195 88 E HA 0.033 4.402 4.350 0.032 0.000 0.153 88 E C 0.525 177.057 176.600 -0.114 0.000 0.856 88 E CA 0.442 56.734 56.400 -0.181 0.000 1.326 88 E CB -0.052 29.466 29.700 -0.303 0.000 1.891 88 E HN 0.201 nan 8.360 nan 0.000 0.660 89 K N 0.585 120.946 120.400 -0.065 0.000 6.348 89 K HA -0.281 4.058 4.320 0.032 0.000 0.437 89 K C 0.593 177.181 176.600 -0.021 0.000 0.648 89 K CA 2.068 58.351 56.287 -0.007 0.000 1.392 89 K CB -1.449 31.058 32.500 0.012 0.000 0.964 89 K HN 0.297 nan 8.250 nan 0.000 0.859 90 E N 0.876 121.056 120.200 -0.033 0.000 2.414 90 E HA 0.177 4.546 4.350 0.032 0.000 0.263 90 E C 0.993 177.597 176.600 0.007 0.000 1.000 90 E CA 0.881 57.264 56.400 -0.029 0.000 0.914 90 E CB 0.084 29.758 29.700 -0.043 0.000 0.948 90 E HN 0.566 nan 8.360 nan 0.000 0.444 91 G N 3.371 112.224 108.800 0.088 0.000 2.153 91 G HA2 -0.258 3.721 3.960 0.032 0.000 0.252 91 G HA3 -0.258 3.721 3.960 0.032 0.000 0.252 91 G C 0.052 175.070 174.900 0.196 0.000 0.994 91 G CA -0.167 45.066 45.100 0.222 0.000 0.698 91 G HN 0.520 nan 8.290 nan 0.000 0.521 92 N N 0.033 118.821 118.700 0.146 0.000 2.497 92 N HA 0.424 5.183 4.740 0.032 0.000 0.268 92 N C -0.109 175.342 175.510 -0.099 0.000 1.171 92 N CA 0.139 53.202 53.050 0.021 0.000 0.948 92 N CB 1.352 39.804 38.487 -0.059 0.000 1.069 92 N HN 0.445 nan 8.380 nan 0.000 0.460 93 L N 2.768 123.892 121.223 -0.166 0.000 2.376 93 L HA 0.413 4.772 4.340 0.032 0.000 0.275 93 L C -1.213 175.500 176.870 -0.263 0.000 0.987 93 L CA -0.766 53.841 54.840 -0.388 0.000 0.828 93 L CB 1.470 43.170 42.059 -0.599 0.000 1.249 93 L HN 0.108 nan 8.230 nan 0.000 0.409 94 V N 4.111 123.860 119.914 -0.275 0.000 2.370 94 V HA 0.425 4.565 4.120 0.032 0.000 0.283 94 V C -0.619 175.359 176.094 -0.193 0.000 1.023 94 V CA -0.466 61.723 62.300 -0.185 0.000 0.857 94 V CB 1.235 32.985 31.823 -0.121 0.000 0.985 94 V HN 0.884 nan 8.190 nan 0.000 0.443 95 H N 2.260 121.198 119.070 -0.220 0.000 2.851 95 H HA 0.860 5.435 4.556 0.031 0.000 0.372 95 H C -0.251 175.028 175.328 -0.083 0.000 1.158 95 H CA -0.184 55.753 56.048 -0.184 0.000 1.159 95 H CB 2.011 31.623 29.762 -0.251 0.000 1.757 95 H HN 0.549 nan 8.280 nan 0.000 0.546 96 S N 1.664 117.323 115.700 -0.069 0.000 3.565 96 S HA 0.381 4.871 4.470 0.032 0.000 0.242 96 S C 0.637 175.281 174.600 0.073 0.000 1.023 96 S CA -0.103 58.045 58.200 -0.087 0.000 1.300 96 S CB 0.415 63.575 63.200 -0.067 0.000 1.198 96 S HN 0.358 nan 8.310 nan 0.000 0.697 97 V N 1.151 121.075 119.914 0.016 0.000 2.326 97 V HA 0.207 4.346 4.120 0.032 0.000 0.238 97 V C 2.645 178.772 176.094 0.055 0.000 1.038 97 V CA 1.904 64.221 62.300 0.028 0.000 1.032 97 V CB -1.409 30.389 31.823 -0.042 0.000 0.675 97 V HN 0.943 nan 8.190 nan 0.000 0.467 98 G N -0.841 107.981 108.800 0.038 0.000 2.464 98 G HA2 0.248 4.227 3.960 0.032 0.000 0.217 98 G HA3 0.248 4.227 3.960 0.032 0.000 0.217 98 G C 1.221 176.166 174.900 0.075 0.000 1.138 98 G CA 0.804 45.933 45.100 0.048 0.000 0.793 98 G HN 1.163 nan 8.290 nan 0.000 0.539 99 G N -0.279 108.568 108.800 0.079 0.000 2.225 99 G HA2 -0.245 3.734 3.960 0.032 0.000 0.264 99 G HA3 -0.245 3.734 3.960 0.032 0.000 0.264 99 G C 0.695 175.682 174.900 0.145 0.000 1.060 99 G CA 0.629 45.802 45.100 0.121 0.000 0.833 99 G HN 0.489 nan 8.290 nan 0.000 0.498 100 I N -1.630 118.983 120.570 0.072 0.000 3.814 100 I HA 0.233 4.423 4.170 0.032 0.000 0.264 100 I C 2.578 178.704 176.117 0.015 0.000 1.145 100 I CA 0.587 61.907 61.300 0.032 0.000 1.375 100 I CB -0.652 37.355 38.000 0.011 0.000 1.638 100 I HN 0.173 nan 8.210 nan 0.000 0.432 101 G N 1.206 110.011 108.800 0.008 0.000 2.662 101 G HA2 -0.126 3.854 3.960 0.032 0.000 0.215 101 G HA3 -0.126 3.854 3.960 0.032 0.000 0.215 101 G C 1.574 176.469 174.900 -0.009 0.000 1.310 101 G CA 0.455 45.552 45.100 -0.004 0.000 0.849 101 G HN 0.117 nan 8.290 nan 0.000 0.568 102 R N -0.326 120.161 120.500 -0.022 0.000 2.105 102 R HA -0.059 4.301 4.340 0.032 0.000 0.239 102 R C 2.842 179.122 176.300 -0.034 0.000 1.135 102 R CA 1.821 57.892 56.100 -0.048 0.000 0.967 102 R CB -0.498 29.764 30.300 -0.063 0.000 0.861 102 R HN 0.342 nan 8.270 nan 0.000 0.442 103 T N -0.637 113.915 114.554 -0.002 0.000 2.809 103 T HA -0.042 4.328 4.350 0.032 0.000 0.260 103 T C 1.890 176.630 174.700 0.067 0.000 1.039 103 T CA 1.256 63.370 62.100 0.024 0.000 1.141 103 T CB -0.423 68.478 68.868 0.054 0.000 0.869 103 T HN 0.505 nan 8.240 nan 0.000 0.437 104 G N 1.102 109.943 108.800 0.069 0.000 2.469 104 G HA2 -0.252 3.727 3.960 0.032 0.000 0.219 104 G HA3 -0.252 3.727 3.960 0.032 0.000 0.219 104 G C 1.717 176.656 174.900 0.064 0.000 1.150 104 G CA 1.563 46.700 45.100 0.062 0.000 0.763 104 G HN 0.423 nan 8.290 nan 0.000 0.561 105 T N 1.317 115.896 114.554 0.042 0.000 2.674 105 T HA -0.082 4.287 4.350 0.032 0.000 0.265 105 T C 2.368 177.131 174.700 0.106 0.000 1.039 105 T CA 0.972 63.106 62.100 0.056 0.000 1.150 105 T CB -0.122 68.735 68.868 -0.018 0.000 0.864 105 T HN 0.079 nan 8.240 nan 0.000 0.427 106 I N 1.112 121.730 120.570 0.081 0.000 2.226 106 I HA -0.080 4.109 4.170 0.032 0.000 0.245 106 I C 2.329 178.578 176.117 0.219 0.000 1.100 106 I CA 1.233 62.630 61.300 0.162 0.000 1.374 106 I CB -1.329 36.727 38.000 0.093 0.000 1.057 106 I HN 0.285 nan 8.210 nan 0.000 0.413 107 L N 0.634 121.955 121.223 0.163 0.000 1.994 107 L HA -0.182 4.177 4.340 0.032 0.000 0.208 107 L C 2.840 179.859 176.870 0.249 0.000 1.071 107 L CA 1.530 56.487 54.840 0.194 0.000 0.745 107 L CB -0.863 41.298 42.059 0.170 0.000 0.892 107 L HN 0.170 nan 8.230 nan 0.000 0.431 108 A N 0.399 123.328 122.820 0.183 0.000 1.908 108 A HA -0.237 4.102 4.320 0.032 0.000 0.218 108 A C 2.492 180.179 177.584 0.173 0.000 1.181 108 A CA 2.180 54.309 52.037 0.153 0.000 0.627 108 A CB -0.816 18.247 19.000 0.105 0.000 0.818 108 A HN 0.553 nan 8.150 nan 0.000 0.445 109 S N -1.976 113.858 115.700 0.223 0.000 2.474 109 S HA -0.173 4.316 4.470 0.032 0.000 0.235 109 S C 1.776 176.562 174.600 0.311 0.000 0.997 109 S CA 1.272 59.617 58.200 0.242 0.000 0.949 109 S CB -0.633 62.763 63.200 0.328 0.000 0.766 109 S HN 0.651 nan 8.310 nan 0.000 0.517 110 Y N 2.315 122.724 120.300 0.182 0.000 2.176 110 Y HA 0.199 4.732 4.550 -0.027 0.000 0.291 110 Y C 1.945 177.905 175.900 0.100 0.000 1.122 110 Y CA 0.917 59.095 58.100 0.130 0.000 1.128 110 Y CB -0.484 38.044 38.460 0.114 0.000 1.005 110 Y HN 0.160 nan 8.280 nan 0.000 0.509 111 L N -0.083 121.218 121.223 0.130 0.000 2.012 111 L HA -0.284 4.075 4.340 0.032 0.000 0.210 111 L C 2.481 179.335 176.870 -0.026 0.000 1.073 111 L CA 1.754 56.608 54.840 0.023 0.000 0.748 111 L CB -0.805 41.316 42.059 0.104 0.000 0.891 111 L HN 0.283 nan 8.230 nan 0.000 0.431 112 I N -0.072 120.511 120.570 0.022 0.000 2.185 112 I HA -0.353 3.836 4.170 0.032 0.000 0.246 112 I C 2.359 178.474 176.117 -0.004 0.000 1.088 112 I CA 1.642 62.952 61.300 0.015 0.000 1.347 112 I CB -0.221 37.796 38.000 0.028 0.000 1.041 112 I HN 0.290 nan 8.210 nan 0.000 0.415 113 L N -0.428 120.780 121.223 -0.024 0.000 2.270 113 L HA -0.077 4.282 4.340 0.032 0.000 0.210 113 L C 2.695 179.503 176.870 -0.104 0.000 1.104 113 L CA 1.392 56.216 54.840 -0.026 0.000 0.804 113 L CB -0.919 41.142 42.059 0.003 0.000 0.937 113 L HN 0.403 nan 8.230 nan 0.000 0.450 114 T N -2.746 111.670 114.554 -0.230 0.000 2.781 114 T HA -0.083 4.286 4.350 0.032 0.000 0.252 114 T C 1.445 176.062 174.700 -0.138 0.000 1.039 114 T CA 0.536 62.479 62.100 -0.261 0.000 1.147 114 T CB -0.217 68.333 68.868 -0.529 0.000 0.865 114 T HN 0.220 nan 8.240 nan 0.000 0.423 115 E N 1.230 121.366 120.200 -0.106 0.000 2.403 115 E HA 0.376 4.745 4.350 0.032 0.000 0.188 115 E C 0.818 177.400 176.600 -0.030 0.000 1.056 115 E CA -0.198 56.172 56.400 -0.049 0.000 0.892 115 E CB -0.207 29.481 29.700 -0.021 0.000 1.049 115 E HN 0.702 nan 8.360 nan 0.000 0.465 116 G N 2.093 110.873 108.800 -0.033 0.000 2.357 116 G HA2 -0.282 3.697 3.960 0.032 0.000 0.282 116 G HA3 -0.282 3.697 3.960 0.032 0.000 0.282 116 G C -0.135 174.763 174.900 -0.003 0.000 0.910 116 G CA 0.441 45.533 45.100 -0.013 0.000 1.267 116 G HN 0.182 nan 8.290 nan 0.000 0.476 117 L N -0.443 120.782 121.223 0.002 0.000 2.322 117 L HA 0.590 4.949 4.340 0.032 0.000 0.269 117 L C 0.996 177.873 176.870 0.013 0.000 1.012 117 L CA -1.336 53.509 54.840 0.009 0.000 0.815 117 L CB 1.373 43.440 42.059 0.014 0.000 1.295 117 L HN 0.608 nan 8.230 nan 0.000 0.438 118 E N 0.305 120.512 120.200 0.012 0.000 2.376 118 E HA 0.176 4.545 4.350 0.032 0.000 0.254 118 E C 0.491 177.099 176.600 0.014 0.000 1.213 118 E CA -0.815 55.593 56.400 0.012 0.000 0.945 118 E CB 0.793 30.499 29.700 0.010 0.000 1.057 118 E HN 0.241 nan 8.360 nan 0.000 0.479 119 V N 1.452 121.373 119.914 0.012 0.000 2.216 119 V HA -0.278 3.861 4.120 0.032 0.000 0.243 119 V C 2.393 178.495 176.094 0.013 0.000 1.044 119 V CA 2.276 64.584 62.300 0.013 0.000 0.995 119 V CB -1.093 30.735 31.823 0.009 0.000 0.633 119 V HN 0.891 nan 8.190 nan 0.000 0.446 120 E N 0.451 120.656 120.200 0.009 0.000 2.284 120 E HA -0.273 4.096 4.350 0.032 0.000 0.200 120 E C 2.129 178.734 176.600 0.007 0.000 1.008 120 E CA 1.945 58.349 56.400 0.006 0.000 0.829 120 E CB -0.624 29.079 29.700 0.005 0.000 0.744 120 E HN 0.531 nan 8.360 nan 0.000 0.491 121 S N 0.100 115.807 115.700 0.011 0.000 2.412 121 S HA 0.232 4.721 4.470 0.032 0.000 0.223 121 S C 2.029 176.640 174.600 0.019 0.000 1.048 121 S CA 0.735 58.942 58.200 0.013 0.000 0.954 121 S CB -0.122 63.086 63.200 0.013 0.000 0.840 121 S HN 0.448 nan 8.310 nan 0.000 0.503 122 A N 2.401 125.236 122.820 0.025 0.000 1.908 122 A HA -0.025 4.314 4.320 0.032 0.000 0.218 122 A C 1.986 179.591 177.584 0.036 0.000 1.181 122 A CA 1.429 53.489 52.037 0.039 0.000 0.627 122 A CB -0.767 18.262 19.000 0.047 0.000 0.818 122 A HN 0.538 nan 8.150 nan 0.000 0.445 123 I N 0.734 121.319 120.570 0.025 0.000 2.163 123 I HA -0.251 3.938 4.170 0.032 0.000 0.243 123 I C 2.228 178.346 176.117 0.002 0.000 1.085 123 I CA 2.262 63.569 61.300 0.013 0.000 1.347 123 I CB -1.582 36.420 38.000 0.002 0.000 1.044 123 I HN 0.550 nan 8.210 nan 0.000 0.408 124 D N 0.780 121.182 120.400 0.004 0.000 2.149 124 D HA -0.228 4.431 4.640 0.032 0.000 0.198 124 D C 1.984 178.285 176.300 0.002 0.000 0.990 124 D CA 1.379 55.379 54.000 -0.000 0.000 0.839 124 D CB 0.126 40.928 40.800 0.003 0.000 0.948 124 D HN 0.213 nan 8.370 nan 0.000 0.460 125 E N -0.092 120.117 120.200 0.015 0.000 2.028 125 E HA -0.082 4.288 4.350 0.032 0.000 0.190 125 E C 2.491 179.101 176.600 0.017 0.000 0.984 125 E CA 0.675 57.090 56.400 0.025 0.000 0.800 125 E CB -0.413 29.314 29.700 0.044 0.000 0.758 125 E HN 0.264 nan 8.360 nan 0.000 0.448 126 V N 1.556 121.479 119.914 0.015 0.000 2.343 126 V HA -0.228 3.912 4.120 0.032 0.000 0.247 126 V C 2.285 178.325 176.094 -0.090 0.000 1.051 126 V CA 1.652 63.943 62.300 -0.016 0.000 1.036 126 V CB -0.478 31.348 31.823 0.005 0.000 0.654 126 V HN 0.186 nan 8.190 nan 0.000 0.451 127 R N -0.602 119.859 120.500 -0.066 0.000 2.285 127 R HA 0.002 4.361 4.340 0.032 0.000 0.213 127 R C 2.159 178.414 176.300 -0.075 0.000 1.068 127 R CA 0.678 56.728 56.100 -0.084 0.000 1.004 127 R CB -0.310 29.957 30.300 -0.054 0.000 0.873 127 R HN 0.443 nan 8.270 nan 0.000 0.467 128 L N 0.579 121.772 121.223 -0.050 0.000 2.141 128 L HA -0.128 4.231 4.340 0.032 0.000 0.209 128 L C 1.923 178.769 176.870 -0.039 0.000 1.094 128 L CA 1.057 55.880 54.840 -0.029 0.000 0.763 128 L CB 0.199 42.257 42.059 -0.001 0.000 0.908 128 L HN 0.078 nan 8.230 nan 0.000 0.437 129 V N -5.044 114.823 119.914 -0.078 0.000 3.570 129 V HA 0.274 4.414 4.120 0.032 0.000 0.257 129 V C 0.967 176.892 176.094 -0.280 0.000 1.272 129 V CA -0.259 61.985 62.300 -0.093 0.000 1.079 129 V CB 0.116 31.938 31.823 -0.001 0.000 0.829 129 V HN 0.119 nan 8.190 nan 0.000 0.454 130 R N 2.150 122.404 120.500 -0.410 0.000 2.363 130 R HA 0.533 4.893 4.340 0.032 0.000 0.297 130 R C -3.234 172.913 176.300 -0.255 0.000 1.208 130 R CA -2.517 53.256 56.100 -0.545 0.000 1.121 130 R CB 0.836 30.584 30.300 -0.920 0.000 1.124 130 R HN 0.267 nan 8.270 nan 0.000 0.561 131 P HA 0.146 nan 4.420 nan 0.000 0.268 131 P C 0.381 177.634 177.300 -0.080 0.000 1.204 131 P CA 0.691 63.734 63.100 -0.094 0.000 0.768 131 P CB 0.801 32.464 31.700 -0.061 0.000 0.842 132 G N 2.094 110.856 108.800 -0.063 0.000 2.136 132 G HA2 -0.175 3.804 3.960 0.032 0.000 0.242 132 G HA3 -0.175 3.804 3.960 0.032 0.000 0.242 132 G C 0.410 175.278 174.900 -0.053 0.000 0.989 132 G CA -0.125 44.945 45.100 -0.050 0.000 0.682 132 G HN 0.819 nan 8.290 nan 0.000 0.522 133 A N -0.107 122.672 122.820 -0.067 0.000 2.548 133 A HA 0.677 5.016 4.320 0.032 0.000 0.247 133 A C 1.094 178.657 177.584 -0.036 0.000 1.067 133 A CA 0.935 52.938 52.037 -0.056 0.000 0.757 133 A CB 0.370 19.328 19.000 -0.071 0.000 0.996 133 A HN 2.053 nan 8.150 nan 0.000 0.504 134 V N 2.289 122.188 119.914 -0.025 0.000 3.301 134 V HA -0.189 3.950 4.120 0.032 0.000 0.474 134 V C 0.608 176.675 176.094 -0.046 0.000 0.682 134 V CA 1.237 63.521 62.300 -0.026 0.000 2.015 134 V CB -1.771 30.040 31.823 -0.020 0.000 2.470 134 V HN 1.292 nan 8.190 nan 0.000 0.499 135 Q N 1.841 121.614 119.800 -0.044 0.000 2.140 135 Q HA 0.367 4.726 4.340 0.032 0.000 0.227 135 Q C 0.438 176.398 176.000 -0.068 0.000 0.798 135 Q CA 0.404 56.175 55.803 -0.055 0.000 0.987 135 Q CB 1.843 30.564 28.738 -0.028 0.000 1.161 135 Q HN 1.146 nan 8.270 nan 0.000 0.480 136 T N -3.562 110.953 114.554 -0.066 0.000 2.900 136 T HA 0.383 4.752 4.350 0.032 0.000 0.295 136 T C -0.033 174.634 174.700 -0.054 0.000 1.044 136 T CA -0.626 61.450 62.100 -0.040 0.000 0.995 136 T CB 0.968 69.852 68.868 0.027 0.000 1.072 136 T HN 0.065 nan 8.240 nan 0.000 0.473 137 Y N 0.978 121.292 120.300 0.023 0.000 2.256 137 Y HA -0.058 4.512 4.550 0.032 0.000 0.288 137 Y C 2.506 178.428 175.900 0.036 0.000 1.155 137 Y CA 1.777 59.893 58.100 0.027 0.000 1.203 137 Y CB -0.363 38.110 38.460 0.023 0.000 0.980 137 Y HN 0.797 nan 8.280 nan 0.000 0.530 138 E N -0.151 120.151 120.200 0.169 0.000 2.038 138 E HA -0.286 4.083 4.350 0.032 0.000 0.195 138 E C 2.076 178.741 176.600 0.107 0.000 1.000 138 E CA 1.673 58.144 56.400 0.117 0.000 0.803 138 E CB -0.302 29.442 29.700 0.073 0.000 0.750 138 E HN 0.599 nan 8.360 nan 0.000 0.448 139 Q N 0.721 120.561 119.800 0.067 0.000 2.084 139 Q HA -0.186 4.173 4.340 0.032 0.000 0.202 139 Q C 2.074 178.152 176.000 0.129 0.000 0.978 139 Q CA 1.278 57.124 55.803 0.072 0.000 0.844 139 Q CB -0.071 28.674 28.738 0.012 0.000 0.898 139 Q HN 0.319 nan 8.270 nan 0.000 0.426 140 E N 0.152 120.396 120.200 0.073 0.000 2.077 140 E HA -0.199 4.170 4.350 0.032 0.000 0.193 140 E C 1.868 178.524 176.600 0.094 0.000 0.989 140 E CA 1.073 57.509 56.400 0.060 0.000 0.800 140 E CB -0.002 29.704 29.700 0.010 0.000 0.746 140 E HN 0.235 nan 8.360 nan 0.000 0.452 141 M N -0.241 119.435 119.600 0.127 0.000 2.159 141 M HA -0.125 4.374 4.480 0.032 0.000 0.263 141 M C 1.828 178.199 176.300 0.118 0.000 1.063 141 M CA 1.290 56.661 55.300 0.120 0.000 1.110 141 M CB -0.377 32.302 32.600 0.131 0.000 1.374 141 M HN 0.141 nan 8.290 nan 0.000 0.411 142 F N 0.280 120.229 119.950 -0.000 0.000 2.014 142 F HA -0.195 4.347 4.527 0.026 0.000 0.295 142 F C 1.837 177.611 175.800 -0.042 0.000 1.145 142 F CA 1.743 59.722 58.000 -0.036 0.000 1.178 142 F CB -0.753 38.190 39.000 -0.095 0.000 0.972 142 F HN 0.018 nan 8.300 nan 0.000 0.476 143 L N 0.104 121.272 121.223 -0.092 0.000 2.085 143 L HA -0.335 4.024 4.340 0.032 0.000 0.218 143 L C 2.621 179.383 176.870 -0.181 0.000 1.080 143 L CA 1.112 55.837 54.840 -0.190 0.000 0.776 143 L CB -1.035 41.033 42.059 0.014 0.000 0.891 143 L HN 0.328 nan 8.230 nan 0.000 0.437 144 L N -0.309 120.864 121.223 -0.083 0.000 2.017 144 L HA -0.224 4.135 4.340 0.032 0.000 0.208 144 L C 2.755 179.592 176.870 -0.054 0.000 1.073 144 L CA 1.785 56.601 54.840 -0.040 0.000 0.745 144 L CB -0.946 41.114 42.059 0.001 0.000 0.894 144 L HN 0.368 nan 8.230 nan 0.000 0.432 145 R N -0.649 119.797 120.500 -0.089 0.000 2.120 145 R HA -0.135 4.225 4.340 0.032 0.000 0.234 145 R C 2.141 178.441 176.300 0.000 0.000 1.123 145 R CA 1.304 57.371 56.100 -0.054 0.000 0.975 145 R CB 0.066 30.340 30.300 -0.044 0.000 0.866 145 R HN 0.185 nan 8.270 nan 0.000 0.446 146 V N 0.965 120.794 119.914 -0.142 0.000 2.229 146 V HA -0.221 3.918 4.120 0.032 0.000 0.243 146 V C 2.291 178.523 176.094 0.231 0.000 1.042 146 V CA 2.118 64.491 62.300 0.122 0.000 1.000 146 V CB -0.745 30.798 31.823 -0.467 0.000 0.637 146 V HN 0.467 nan 8.190 nan 0.000 0.446 147 E N 0.805 121.035 120.200 0.049 0.000 2.284 147 E HA -0.236 4.133 4.350 0.032 0.000 0.200 147 E C 1.892 178.534 176.600 0.071 0.000 1.008 147 E CA 1.414 57.852 56.400 0.064 0.000 0.829 147 E CB -0.355 29.355 29.700 0.017 0.000 0.744 147 E HN 0.621 nan 8.360 nan 0.000 0.491 148 G N -0.176 108.656 108.800 0.053 0.000 3.181 148 G HA2 0.088 4.067 3.960 0.032 0.000 0.219 148 G HA3 0.088 4.067 3.960 0.032 0.000 0.219 148 G C 0.852 175.737 174.900 -0.025 0.000 1.182 148 G CA -0.133 44.974 45.100 0.011 0.000 0.791 148 G HN 0.198 nan 8.290 nan 0.000 0.537 149 M N -0.584 119.023 119.600 0.011 0.000 3.401 149 M HA 0.266 4.766 4.480 0.032 0.000 0.488 149 M C 1.452 177.785 176.300 0.055 0.000 1.561 149 M CA -0.454 54.746 55.300 -0.167 0.000 0.745 149 M CB 0.810 33.014 32.600 -0.661 0.000 1.531 149 M HN -0.039 nan 8.290 nan 0.000 0.548 150 R N 1.764 122.403 120.500 0.232 0.000 2.249 150 R HA -0.134 4.225 4.340 0.032 0.000 0.230 150 R C 1.657 178.060 176.300 0.172 0.000 1.121 150 R CA 1.595 57.861 56.100 0.277 0.000 0.997 150 R CB 0.109 30.499 30.300 0.150 0.000 0.867 150 R HN 0.300 nan 8.270 nan 0.000 0.465 151 K N -0.221 120.225 120.400 0.076 0.000 1.975 151 K HA -0.009 4.330 4.320 0.032 0.000 0.210 151 K C 1.993 178.614 176.600 0.036 0.000 1.041 151 K CA 2.069 58.375 56.287 0.032 0.000 0.942 151 K CB -0.834 31.661 32.500 -0.008 0.000 0.729 151 K HN -0.020 nan 8.250 nan 0.000 0.439 152 S N -0.765 114.912 115.700 -0.038 0.000 2.402 152 S HA -0.100 4.389 4.470 0.032 0.000 0.229 152 S C 1.862 176.488 174.600 0.043 0.000 1.021 152 S CA 1.131 59.294 58.200 -0.063 0.000 0.974 152 S CB -0.545 62.535 63.200 -0.200 0.000 0.800 152 S HN 0.497 nan 8.310 nan 0.000 0.484 153 W N 1.368 122.709 121.300 0.069 0.000 2.321 153 W HA -0.128 4.551 4.660 0.032 0.000 0.306 153 W C 2.095 178.677 176.519 0.104 0.000 1.217 153 W CA 0.780 58.185 57.345 0.101 0.000 1.257 153 W CB -0.178 29.358 29.460 0.127 0.000 1.145 153 W HN 0.315 nan 8.180 nan 0.000 0.509 154 L N -0.115 121.318 121.223 0.349 0.000 2.095 154 L HA -0.145 4.214 4.340 0.032 0.000 0.204 154 L C 2.420 179.452 176.870 0.270 0.000 1.080 154 L CA 1.228 56.242 54.840 0.289 0.000 0.759 154 L CB -1.145 40.982 42.059 0.114 0.000 0.914 154 L HN -0.020 nan 8.230 nan 0.000 0.439 155 K N 0.952 121.450 120.400 0.164 0.000 2.103 155 K HA -0.209 4.130 4.320 0.032 0.000 0.207 155 K C 1.728 178.416 176.600 0.146 0.000 1.048 155 K CA 1.771 58.133 56.287 0.125 0.000 0.930 155 K CB -0.053 32.485 32.500 0.063 0.000 0.716 155 K HN 0.371 nan 8.250 nan 0.000 0.444 156 N N 0.208 119.005 118.700 0.162 0.000 2.058 156 N HA -0.144 4.615 4.740 0.032 0.000 0.191 156 N C 1.903 177.507 175.510 0.156 0.000 1.037 156 N CA 1.489 54.634 53.050 0.159 0.000 0.848 156 N CB -0.077 38.543 38.487 0.223 0.000 1.021 156 N HN 0.132 nan 8.380 nan 0.000 0.422 157 I N 0.087 120.775 120.570 0.197 0.000 2.060 157 I HA -0.252 3.938 4.170 0.032 0.000 0.233 157 I C 0.385 176.515 176.117 0.021 0.000 1.054 157 I CA 1.058 62.411 61.300 0.088 0.000 1.318 157 I CB -0.428 37.637 38.000 0.107 0.000 1.054 157 I HN 0.118 nan 8.210 nan 0.000 0.395 158 Y N 2.880 123.206 120.300 0.044 0.000 2.758 158 Y HA 0.079 4.641 4.550 0.019 0.000 0.351 158 Y C 1.067 176.985 175.900 0.029 0.000 1.214 158 Y CA -0.613 57.504 58.100 0.029 0.000 1.983 158 Y CB -1.152 37.322 38.460 0.023 0.000 2.062 158 Y HN 0.123 nan 8.280 nan 0.000 0.416 159 S N 0.000 115.767 115.700 0.111 0.000 2.498 159 S HA 0.000 4.489 4.470 0.032 0.000 0.327 159 S CA 0.000 58.249 58.200 0.083 0.000 1.107 159 S CB 0.000 63.239 63.200 0.065 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517