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 1zy0_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLPEIVASGD PVLHEKAREV DPGEIGSERI QKIIDDMIKV MRLAPGVGLA DATA SEQUENCE APQIGVPLRI IVLEDTKEYI SYAPKEEILA QERRHFDLMV MVNPVLKERS DATA SEQUENCE NKKALFFEGC LSVDGFRAAV ERYLEVVVTG YDRQGKRIEV NASGWQARIL DATA SEQUENCE QHECDHLDGN LYVDKMVPRT FRTVDNLDLP LAEGCPKLGS H 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.804 40.800 0.007 0.000 0.688 3 L N 1.196 122.425 121.223 0.009 0.000 2.350 3 L HA 0.831 5.172 4.340 0.001 0.000 0.260 3 L C -2.306 174.569 176.870 0.010 0.000 1.015 3 L CA -1.302 53.543 54.840 0.009 0.000 0.821 3 L CB 1.956 44.022 42.059 0.011 0.000 1.370 3 L HN 0.348 nan 8.230 nan 0.000 0.416 4 P HA 0.284 nan 4.420 nan 0.000 0.278 4 P C -1.247 176.058 177.300 0.010 0.000 1.238 4 P CA -0.361 62.744 63.100 0.009 0.000 0.794 4 P CB 1.032 32.736 31.700 0.006 0.000 0.955 5 E N 0.727 120.934 120.200 0.011 0.000 2.280 5 E HA 0.357 4.708 4.350 0.001 0.000 0.264 5 E C -0.164 176.442 176.600 0.011 0.000 1.064 5 E CA -0.970 55.437 56.400 0.013 0.000 0.900 5 E CB 0.888 30.598 29.700 0.016 0.000 1.123 5 E HN 0.383 nan 8.360 nan 0.000 0.418 6 I N 1.877 122.455 120.570 0.014 0.000 2.416 6 I HA 0.024 4.195 4.170 0.001 0.000 0.288 6 I C -0.004 176.124 176.117 0.018 0.000 1.051 6 I CA -0.370 60.937 61.300 0.012 0.000 1.375 6 I CB 0.710 38.721 38.000 0.018 0.000 1.407 6 I HN 0.181 nan 8.210 nan 0.000 0.516 7 V N 3.706 123.627 119.914 0.010 0.000 2.732 7 V HA 0.822 4.943 4.120 0.001 0.000 0.297 7 V C 0.402 176.515 176.094 0.032 0.000 1.060 7 V CA -0.673 61.638 62.300 0.018 0.000 1.038 7 V CB 0.997 32.823 31.823 0.005 0.000 1.003 7 V HN 0.802 nan 8.190 nan 0.000 0.481 8 A N 2.893 125.742 122.820 0.050 0.000 2.299 8 A HA 0.756 5.077 4.320 0.001 0.000 0.332 8 A C 0.516 178.153 177.584 0.088 0.000 1.131 8 A CA -0.565 51.517 52.037 0.075 0.000 0.844 8 A CB 0.787 19.837 19.000 0.083 0.000 1.251 8 A HN 1.039 nan 8.150 nan 0.000 0.486 9 S N -0.791 114.981 115.700 0.121 0.000 2.542 9 S HA 0.351 4.822 4.470 0.001 0.000 0.287 9 S C 1.472 176.206 174.600 0.224 0.000 1.315 9 S CA 1.278 59.608 58.200 0.216 0.000 1.037 9 S CB 0.356 63.664 63.200 0.181 0.000 0.822 9 S HN 2.265 nan 8.310 nan 0.000 0.513 10 G N 1.897 110.943 108.800 0.410 0.000 2.399 10 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 10 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 10 G C -0.151 174.890 174.900 0.234 0.000 1.096 10 G CA 0.084 45.295 45.100 0.184 0.000 0.650 10 G HN 0.759 nan 8.290 nan 0.000 0.512 11 D N 2.772 123.294 120.400 0.203 0.000 2.363 11 D HA 0.464 5.105 4.640 0.001 0.000 0.263 11 D C -0.348 176.036 176.300 0.140 0.000 1.258 11 D CA -1.202 52.868 54.000 0.116 0.000 0.907 11 D CB 1.084 41.915 40.800 0.051 0.000 1.107 11 D HN 0.148 nan 8.370 nan 0.000 0.495 12 P HA -0.279 nan 4.420 nan 0.000 0.219 12 P C 1.522 178.867 177.300 0.075 0.000 1.153 12 P CA 0.607 63.799 63.100 0.152 0.000 0.865 12 P CB 0.154 31.903 31.700 0.082 0.000 0.788 13 V N -0.816 119.110 119.914 0.020 0.000 2.380 13 V HA -0.250 3.871 4.120 0.001 0.000 0.251 13 V C 2.083 178.138 176.094 -0.064 0.000 1.063 13 V CA 1.768 64.061 62.300 -0.012 0.000 1.055 13 V CB -0.984 30.832 31.823 -0.012 0.000 0.657 13 V HN 0.058 nan 8.190 nan 0.000 0.455 14 L N -0.505 120.608 121.223 -0.183 0.000 2.201 14 L HA -0.074 4.267 4.340 0.001 0.000 0.212 14 L C 1.309 177.928 176.870 -0.418 0.000 1.105 14 L CA 1.299 55.937 54.840 -0.337 0.000 0.775 14 L CB -0.404 41.336 42.059 -0.532 0.000 0.913 14 L HN 0.559 nan 8.230 nan 0.000 0.440 15 H N -1.011 118.075 119.070 0.026 0.000 2.507 15 H HA 0.394 4.951 4.556 0.002 0.000 0.281 15 H C -0.744 174.587 175.328 0.004 0.000 1.160 15 H CA -0.262 55.790 56.048 0.006 0.000 0.981 15 H CB 0.076 29.832 29.762 -0.010 0.000 1.665 15 H HN 0.204 nan 8.280 nan 0.000 0.554 16 E N 0.476 120.714 120.200 0.063 0.000 2.366 16 E HA 0.434 4.785 4.350 0.001 0.000 0.278 16 E C -0.477 176.141 176.600 0.030 0.000 0.923 16 E CA -1.110 55.319 56.400 0.048 0.000 0.761 16 E CB 1.547 31.273 29.700 0.043 0.000 1.231 16 E HN 0.356 nan 8.360 nan 0.000 0.443 17 K N 0.942 121.358 120.400 0.027 0.000 2.447 17 K HA 0.462 4.782 4.320 0.001 0.000 0.281 17 K C 0.010 176.622 176.600 0.021 0.000 1.031 17 K CA 0.456 56.757 56.287 0.023 0.000 1.019 17 K CB 0.302 32.813 32.500 0.020 0.000 0.918 17 K HN 0.531 nan 8.250 nan 0.000 0.476 18 A N 3.084 125.918 122.820 0.023 0.000 2.322 18 A HA 0.586 4.907 4.320 0.001 0.000 0.269 18 A C 0.254 177.849 177.584 0.018 0.000 1.094 18 A CA -0.548 51.501 52.037 0.020 0.000 0.807 18 A CB 0.331 19.345 19.000 0.024 0.000 1.047 18 A HN 0.838 nan 8.150 nan 0.000 0.487 19 R N 0.786 121.294 120.500 0.013 0.000 2.531 19 R HA 0.253 4.594 4.340 0.001 0.000 0.273 19 R C -0.350 175.955 176.300 0.009 0.000 1.070 19 R CA -0.248 55.858 56.100 0.010 0.000 1.112 19 R CB 0.671 30.974 30.300 0.005 0.000 1.049 19 R HN 0.778 nan 8.270 nan 0.000 0.508 20 E N 1.015 121.220 120.200 0.008 0.000 2.376 20 E HA 0.007 4.358 4.350 0.001 0.000 0.266 20 E C -0.608 175.984 176.600 -0.013 0.000 1.009 20 E CA -0.142 56.262 56.400 0.006 0.000 0.902 20 E CB 1.354 31.061 29.700 0.011 0.000 0.972 20 E HN 0.140 nan 8.360 nan 0.000 0.439 21 V N 3.567 123.467 119.914 -0.024 0.000 2.530 21 V HA -0.045 4.076 4.120 0.001 0.000 0.282 21 V C -0.128 175.914 176.094 -0.087 0.000 1.048 21 V CA -0.111 62.161 62.300 -0.046 0.000 0.997 21 V CB 1.296 33.093 31.823 -0.043 0.000 0.987 21 V HN 0.671 nan 8.190 nan 0.000 0.477 22 D N 8.484 128.836 120.400 -0.080 0.000 2.412 22 D HA 0.156 4.797 4.640 0.001 0.000 0.257 22 D C -2.475 173.725 176.300 -0.166 0.000 1.217 22 D CA -0.925 53.014 54.000 -0.102 0.000 0.897 22 D CB 1.000 41.761 40.800 -0.066 0.000 1.132 22 D HN 0.339 nan 8.370 nan 0.000 0.493 23 P HA 0.159 nan 4.420 nan 0.000 0.264 23 P C 0.729 177.912 177.300 -0.195 0.000 1.193 23 P CA 0.414 63.278 63.100 -0.394 0.000 0.763 23 P CB 1.096 32.459 31.700 -0.563 0.000 0.810 24 G N 3.030 111.739 108.800 -0.152 0.000 2.436 24 G HA2 -0.197 3.764 3.960 0.001 0.000 0.204 24 G HA3 -0.197 3.764 3.960 0.001 0.000 0.204 24 G C 1.000 175.863 174.900 -0.062 0.000 1.026 24 G CA -0.320 44.734 45.100 -0.078 0.000 0.658 24 G HN 0.468 nan 8.290 nan 0.000 0.499 25 E N 0.658 120.814 120.200 -0.074 0.000 2.442 25 E HA 0.264 4.615 4.350 0.001 0.000 0.195 25 E C 2.560 179.128 176.600 -0.053 0.000 1.030 25 E CA 0.238 56.607 56.400 -0.052 0.000 0.869 25 E CB 0.108 29.778 29.700 -0.050 0.000 0.857 25 E HN 0.689 nan 8.360 nan 0.000 0.505 26 I N 0.529 121.051 120.570 -0.079 0.000 2.194 26 I HA -0.216 3.955 4.170 0.001 0.000 0.246 26 I C 2.273 178.371 176.117 -0.031 0.000 1.093 26 I CA 1.560 62.821 61.300 -0.066 0.000 1.355 26 I CB -0.469 37.472 38.000 -0.097 0.000 1.046 26 I HN 0.095 nan 8.210 nan 0.000 0.413 27 G N -0.106 108.678 108.800 -0.027 0.000 2.572 27 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 27 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 27 G C 0.893 175.787 174.900 -0.010 0.000 1.133 27 G CA 0.208 45.301 45.100 -0.011 0.000 0.791 27 G HN 0.365 nan 8.290 nan 0.000 0.538 28 S N 0.034 115.724 115.700 -0.016 0.000 2.561 28 S HA 0.286 4.757 4.470 0.001 0.000 0.294 28 S C 1.755 176.350 174.600 -0.007 0.000 1.294 28 S CA 0.956 59.148 58.200 -0.013 0.000 1.055 28 S CB 0.784 63.974 63.200 -0.017 0.000 0.819 28 S HN 0.624 nan 8.310 nan 0.000 0.503 29 E N 4.630 124.827 120.200 -0.005 0.000 2.051 29 E HA -0.164 4.187 4.350 0.001 0.000 0.192 29 E C 2.484 179.083 176.600 -0.002 0.000 0.991 29 E CA 2.437 58.836 56.400 -0.002 0.000 0.799 29 E CB -1.760 27.940 29.700 -0.001 0.000 0.748 29 E HN 1.033 nan 8.360 nan 0.000 0.449 30 R N 0.447 120.945 120.500 -0.003 0.000 2.133 30 R HA -0.086 4.255 4.340 0.001 0.000 0.245 30 R C 2.592 178.890 176.300 -0.003 0.000 1.137 30 R CA 2.008 58.106 56.100 -0.003 0.000 0.947 30 R CB -1.389 28.908 30.300 -0.005 0.000 0.865 30 R HN 0.627 nan 8.270 nan 0.000 0.437 31 I N 0.224 120.791 120.570 -0.006 0.000 2.353 31 I HA -0.237 3.934 4.170 0.001 0.000 0.248 31 I C 2.560 178.677 176.117 -0.000 0.000 1.119 31 I CA 0.912 62.209 61.300 -0.006 0.000 1.417 31 I CB -0.190 37.802 38.000 -0.013 0.000 1.078 31 I HN 0.407 nan 8.210 nan 0.000 0.421 32 Q N 0.987 120.787 119.800 0.000 0.000 2.226 32 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 32 Q C 2.410 178.414 176.000 0.007 0.000 0.975 32 Q CA 1.821 57.627 55.803 0.005 0.000 0.866 32 Q CB -0.570 28.171 28.738 0.005 0.000 0.915 32 Q HN 0.603 nan 8.270 nan 0.000 0.440 33 K N 1.405 121.808 120.400 0.005 0.000 1.973 33 K HA -0.085 4.236 4.320 0.001 0.000 0.210 33 K C 2.032 178.636 176.600 0.007 0.000 1.045 33 K CA 1.311 57.602 56.287 0.006 0.000 0.937 33 K CB -1.189 31.314 32.500 0.004 0.000 0.721 33 K HN 0.184 nan 8.250 nan 0.000 0.438 34 I N 0.815 121.389 120.570 0.006 0.000 2.113 34 I HA -0.349 3.822 4.170 0.001 0.000 0.242 34 I C 2.610 178.733 176.117 0.011 0.000 1.057 34 I CA 1.906 63.210 61.300 0.007 0.000 1.314 34 I CB -0.363 37.639 38.000 0.004 0.000 1.022 34 I HN 0.306 nan 8.210 nan 0.000 0.408 35 I N 0.199 120.777 120.570 0.012 0.000 2.264 35 I HA -0.318 3.853 4.170 0.001 0.000 0.248 35 I C 2.108 178.237 176.117 0.020 0.000 1.111 35 I CA 1.417 62.728 61.300 0.018 0.000 1.382 35 I CB -0.630 37.382 38.000 0.021 0.000 1.060 35 I HN 0.335 nan 8.210 nan 0.000 0.418 36 D N 0.983 121.393 120.400 0.016 0.000 2.084 36 D HA -0.160 4.481 4.640 0.001 0.000 0.196 36 D C 1.660 177.970 176.300 0.017 0.000 0.985 36 D CA 1.441 55.450 54.000 0.017 0.000 0.826 36 D CB -0.330 40.478 40.800 0.013 0.000 0.978 36 D HN 0.306 nan 8.370 nan 0.000 0.456 37 D N 0.583 120.991 120.400 0.014 0.000 2.127 37 D HA -0.188 4.453 4.640 0.001 0.000 0.190 37 D C 2.186 178.496 176.300 0.016 0.000 1.000 37 D CA 1.065 55.073 54.000 0.013 0.000 0.839 37 D CB -0.270 40.536 40.800 0.010 0.000 0.955 37 D HN 0.153 nan 8.370 nan 0.000 0.446 38 M N -0.091 119.518 119.600 0.016 0.000 2.110 38 M HA -0.209 4.272 4.480 0.001 0.000 0.257 38 M C 2.266 178.582 176.300 0.026 0.000 1.071 38 M CA 1.477 56.788 55.300 0.018 0.000 1.096 38 M CB -0.442 32.169 32.600 0.019 0.000 1.300 38 M HN 0.077 nan 8.290 nan 0.000 0.411 39 I N -0.253 120.335 120.570 0.030 0.000 2.194 39 I HA -0.369 3.802 4.170 0.001 0.000 0.246 39 I C 2.336 178.475 176.117 0.038 0.000 1.093 39 I CA 1.533 62.856 61.300 0.037 0.000 1.355 39 I CB -0.607 37.412 38.000 0.033 0.000 1.046 39 I HN 0.330 nan 8.210 nan 0.000 0.413 40 K N 0.639 121.056 120.400 0.030 0.000 1.965 40 K HA -0.166 4.155 4.320 0.001 0.000 0.218 40 K C 2.051 178.672 176.600 0.035 0.000 1.048 40 K CA 1.832 58.137 56.287 0.029 0.000 0.960 40 K CB -0.648 31.865 32.500 0.022 0.000 0.732 40 K HN 0.066 nan 8.250 nan 0.000 0.444 41 V N 2.257 122.187 119.914 0.027 0.000 2.252 41 V HA -0.383 3.738 4.120 0.001 0.000 0.255 41 V C 2.496 178.610 176.094 0.033 0.000 1.071 41 V CA 2.437 64.753 62.300 0.025 0.000 1.050 41 V CB -0.565 31.268 31.823 0.017 0.000 0.654 41 V HN 0.490 nan 8.190 nan 0.000 0.448 42 M N -0.462 119.161 119.600 0.038 0.000 2.195 42 M HA -0.275 4.206 4.480 0.001 0.000 0.260 42 M C 2.314 178.663 176.300 0.082 0.000 1.066 42 M CA 2.033 57.363 55.300 0.050 0.000 1.089 42 M CB -0.144 32.492 32.600 0.061 0.000 1.377 42 M HN 0.253 nan 8.290 nan 0.000 0.411 43 R N -0.441 120.115 120.500 0.093 0.000 2.112 43 R HA 0.011 4.352 4.340 0.001 0.000 0.216 43 R C 2.025 178.385 176.300 0.101 0.000 1.080 43 R CA 0.632 56.815 56.100 0.138 0.000 0.996 43 R CB -0.469 29.895 30.300 0.106 0.000 0.902 43 R HN 0.302 nan 8.270 nan 0.000 0.449 44 L N 1.504 122.764 121.223 0.061 0.000 1.915 44 L HA -0.101 4.240 4.340 0.001 0.000 0.225 44 L C 0.469 177.361 176.870 0.038 0.000 1.084 44 L CA 1.954 56.821 54.840 0.044 0.000 0.788 44 L CB -0.910 41.168 42.059 0.031 0.000 0.892 44 L HN 0.104 nan 8.230 nan 0.000 0.434 45 A N 0.618 123.453 122.820 0.025 0.000 2.544 45 A HA 0.378 4.699 4.320 0.001 0.000 0.301 45 A C -2.139 175.443 177.584 -0.004 0.000 1.368 45 A CA -1.203 50.841 52.037 0.012 0.000 1.045 45 A CB -1.231 17.776 19.000 0.012 0.000 1.129 45 A HN 0.435 nan 8.150 nan 0.000 0.540 46 P HA -0.003 nan 4.420 nan 0.000 0.235 46 P C 0.561 177.735 177.300 -0.211 0.000 1.068 46 P CA 1.466 64.502 63.100 -0.105 0.000 0.934 46 P CB 0.042 31.680 31.700 -0.103 0.000 0.863 47 G N 1.089 109.782 108.800 -0.179 0.000 2.694 47 G HA2 0.468 4.429 3.960 0.001 0.000 0.290 47 G HA3 0.468 4.429 3.960 0.001 0.000 0.290 47 G C 0.349 175.215 174.900 -0.056 0.000 1.386 47 G CA -0.722 44.290 45.100 -0.147 0.000 0.872 47 G HN 0.218 nan 8.290 nan 0.000 0.475 48 V N -2.662 117.246 119.914 -0.011 0.000 3.528 48 V HA 0.665 4.786 4.120 0.001 0.000 0.294 48 V C 0.767 176.918 176.094 0.095 0.000 1.404 48 V CA 0.636 63.000 62.300 0.107 0.000 1.065 48 V CB 0.133 32.037 31.823 0.134 0.000 0.904 48 V HN 1.202 nan 8.190 nan 0.000 0.435 49 G N -0.021 108.793 108.800 0.024 0.000 2.690 49 G HA2 0.687 4.648 3.960 0.001 0.000 0.293 49 G HA3 0.687 4.648 3.960 0.001 0.000 0.293 49 G C -2.026 172.877 174.900 0.004 0.000 1.399 49 G CA -0.597 44.517 45.100 0.023 0.000 0.890 49 G HN 0.228 nan 8.290 nan 0.000 0.485 50 L N 0.435 121.670 121.223 0.020 0.000 2.847 50 L HA 0.612 4.952 4.340 0.001 0.000 0.261 50 L C -0.791 176.070 176.870 -0.015 0.000 0.926 50 L CA -0.456 54.371 54.840 -0.022 0.000 1.010 50 L CB 1.271 43.327 42.059 -0.005 0.000 1.538 50 L HN 1.020 nan 8.230 nan 0.000 0.465 51 A N 3.014 125.787 122.820 -0.079 0.000 2.312 51 A HA 0.749 5.070 4.320 0.001 0.000 0.326 51 A C 1.103 178.662 177.584 -0.040 0.000 1.172 51 A CA 0.281 52.300 52.037 -0.030 0.000 0.821 51 A CB 1.583 20.587 19.000 0.007 0.000 1.166 51 A HN 1.169 nan 8.150 nan 0.000 0.493 52 A N 2.988 125.805 122.820 -0.004 0.000 1.909 52 A HA -0.156 4.165 4.320 0.001 0.000 0.221 52 A C -0.305 177.269 177.584 -0.017 0.000 1.223 52 A CA 2.587 54.621 52.037 -0.005 0.000 0.658 52 A CB -1.927 17.078 19.000 0.007 0.000 0.831 52 A HN 0.622 nan 8.150 nan 0.000 0.462 53 P HA -0.172 nan 4.420 nan 0.000 0.218 53 P C 1.141 178.413 177.300 -0.047 0.000 1.146 53 P CA 1.403 64.490 63.100 -0.022 0.000 0.813 53 P CB -0.164 31.533 31.700 -0.005 0.000 0.778 54 Q N -0.638 119.110 119.800 -0.086 0.000 2.561 54 Q HA -0.036 4.304 4.340 0.001 0.000 0.217 54 Q C 1.093 177.065 176.000 -0.047 0.000 0.980 54 Q CA 0.661 56.404 55.803 -0.099 0.000 0.927 54 Q CB -0.418 28.215 28.738 -0.176 0.000 0.980 54 Q HN 0.455 nan 8.270 nan 0.000 0.525 55 I N -6.260 114.292 120.570 -0.030 0.000 3.336 55 I HA 0.449 4.620 4.170 0.001 0.000 0.323 55 I C 0.571 176.683 176.117 -0.008 0.000 1.520 55 I CA -0.185 61.106 61.300 -0.013 0.000 0.959 55 I CB 0.527 38.522 38.000 -0.008 0.000 1.463 55 I HN 0.029 nan 8.210 nan 0.000 0.571 56 G N 1.537 110.331 108.800 -0.010 0.000 2.168 56 G HA2 -0.226 3.735 3.960 0.001 0.000 0.263 56 G HA3 -0.226 3.735 3.960 0.001 0.000 0.263 56 G C 0.104 175.003 174.900 -0.002 0.000 0.977 56 G CA 0.260 45.357 45.100 -0.004 0.000 0.659 56 G HN 0.410 nan 8.290 nan 0.000 0.533 57 V N 2.017 121.928 119.914 -0.004 0.000 2.334 57 V HA 0.372 4.493 4.120 0.001 0.000 0.267 57 V C -1.025 175.070 176.094 0.001 0.000 1.040 57 V CA -1.080 61.219 62.300 -0.001 0.000 0.866 57 V CB 1.425 33.248 31.823 -0.000 0.000 1.019 57 V HN 0.199 nan 8.190 nan 0.000 0.468 58 P HA 0.132 nan 4.420 nan 0.000 0.249 58 P C -0.443 176.861 177.300 0.008 0.000 1.686 58 P CA 0.359 63.463 63.100 0.006 0.000 0.873 58 P CB 0.126 31.830 31.700 0.007 0.000 1.828 59 L N 0.474 121.702 121.223 0.009 0.000 2.323 59 L HA 0.445 4.786 4.340 0.001 0.000 0.265 59 L C 1.103 177.984 176.870 0.019 0.000 1.012 59 L CA -1.054 53.792 54.840 0.010 0.000 0.820 59 L CB 2.348 44.410 42.059 0.005 0.000 1.334 59 L HN -0.026 nan 8.230 nan 0.000 0.427 60 R N 2.519 123.032 120.500 0.021 0.000 3.235 60 R HA 0.495 4.836 4.340 0.001 0.000 0.232 60 R C -0.859 175.464 176.300 0.038 0.000 1.475 60 R CA -0.049 56.072 56.100 0.034 0.000 1.405 60 R CB -0.245 30.077 30.300 0.037 0.000 1.266 60 R HN 0.433 nan 8.270 nan 0.000 0.650 61 I N 3.412 124.004 120.570 0.037 0.000 2.533 61 I HA 0.476 4.647 4.170 0.001 0.000 0.290 61 I C -0.029 176.115 176.117 0.044 0.000 1.056 61 I CA -1.118 60.205 61.300 0.039 0.000 1.057 61 I CB 2.153 40.169 38.000 0.027 0.000 1.240 61 I HN 0.288 nan 8.210 nan 0.000 0.423 62 I N 4.477 125.079 120.570 0.054 0.000 2.730 62 I HA 0.864 5.034 4.170 0.001 0.000 0.298 62 I C -1.011 175.145 176.117 0.064 0.000 1.089 62 I CA -0.988 60.348 61.300 0.061 0.000 1.041 62 I CB 2.320 40.366 38.000 0.076 0.000 1.235 62 I HN 0.349 nan 8.210 nan 0.000 0.423 63 V N 3.632 123.587 119.914 0.069 0.000 2.789 63 V HA 0.893 5.014 4.120 0.001 0.000 0.311 63 V C -0.801 175.359 176.094 0.110 0.000 1.073 63 V CA -0.604 61.745 62.300 0.082 0.000 0.921 63 V CB 1.488 33.350 31.823 0.065 0.000 1.009 63 V HN 0.989 nan 8.190 nan 0.000 0.426 64 L N 1.128 122.446 121.223 0.159 0.000 2.622 64 L HA 1.017 5.358 4.340 0.001 0.000 0.258 64 L C -0.923 176.131 176.870 0.306 0.000 0.996 64 L CA -0.719 54.264 54.840 0.238 0.000 0.858 64 L CB 2.208 44.441 42.059 0.291 0.000 1.449 64 L HN 1.107 nan 8.230 nan 0.000 0.411 65 E N -0.626 119.670 120.200 0.161 0.000 2.649 65 E HA 0.338 4.689 4.350 0.001 0.000 0.308 65 E C -2.192 174.063 176.600 -0.575 0.000 1.017 65 E CA -0.726 55.493 56.400 -0.301 0.000 0.848 65 E CB 1.727 31.360 29.700 -0.112 0.000 1.240 65 E HN 0.603 nan 8.360 nan 0.000 0.421 66 D N 3.068 122.715 120.400 -1.255 0.000 2.440 66 D HA 0.262 4.903 4.640 0.001 0.000 0.239 66 D C -0.778 175.313 176.300 -0.347 0.000 1.084 66 D CA -0.044 53.618 54.000 -0.564 0.000 0.843 66 D CB 1.881 42.378 40.800 -0.505 0.000 1.097 66 D HN 0.539 nan 8.370 nan 0.000 0.531 67 T N -0.788 113.590 114.554 -0.294 0.000 2.909 67 T HA 0.426 4.776 4.350 0.001 0.000 0.286 67 T C 1.293 175.939 174.700 -0.090 0.000 1.002 67 T CA -0.598 61.343 62.100 -0.265 0.000 1.074 67 T CB 1.630 70.178 68.868 -0.532 0.000 0.984 67 T HN 0.268 nan 8.240 nan 0.000 0.495 68 K N 0.617 120.960 120.400 -0.095 0.000 2.519 68 K HA -0.061 4.260 4.320 0.001 0.000 0.196 68 K C 1.722 178.301 176.600 -0.037 0.000 1.041 68 K CA 1.765 57.988 56.287 -0.106 0.000 0.954 68 K CB -0.927 31.410 32.500 -0.272 0.000 0.774 68 K HN 0.923 nan 8.250 nan 0.000 0.480 69 E N -1.705 118.471 120.200 -0.041 0.000 2.216 69 E HA 0.012 4.363 4.350 0.001 0.000 0.192 69 E C 1.529 178.283 176.600 0.257 0.000 0.973 69 E CA -0.035 56.376 56.400 0.019 0.000 0.851 69 E CB -0.032 29.628 29.700 -0.068 0.000 0.804 69 E HN 0.779 nan 8.360 nan 0.000 0.477 70 Y N 0.613 120.993 120.300 0.133 0.000 2.163 70 Y HA -0.133 4.418 4.550 0.002 0.000 0.288 70 Y C 2.399 178.413 175.900 0.191 0.000 1.136 70 Y CA 0.595 58.840 58.100 0.242 0.000 1.147 70 Y CB 0.139 38.648 38.460 0.081 0.000 0.987 70 Y HN 0.061 nan 8.280 nan 0.000 0.509 71 I N 0.029 120.748 120.570 0.249 0.000 2.454 71 I HA -0.311 3.860 4.170 0.001 0.000 0.254 71 I C 2.559 178.749 176.117 0.122 0.000 1.156 71 I CA 1.081 62.440 61.300 0.097 0.000 1.433 71 I CB -0.656 37.378 38.000 0.056 0.000 1.082 71 I HN 0.272 nan 8.210 nan 0.000 0.432 72 S N 2.639 118.462 115.700 0.204 0.000 2.452 72 S HA -0.281 4.190 4.470 0.001 0.000 0.253 72 S C 1.075 175.828 174.600 0.256 0.000 1.061 72 S CA 1.532 59.844 58.200 0.187 0.000 1.273 72 S CB -1.390 61.892 63.200 0.136 0.000 1.191 72 S HN 0.473 nan 8.310 nan 0.000 0.430 73 Y N 2.350 122.643 120.300 -0.012 0.000 2.616 73 Y HA 0.772 5.323 4.550 0.001 0.000 0.350 73 Y C -0.025 175.851 175.900 -0.040 0.000 1.119 73 Y CA -1.955 56.130 58.100 -0.024 0.000 1.467 73 Y CB -1.383 37.066 38.460 -0.019 0.000 1.287 73 Y HN 0.694 nan 8.280 nan 0.000 0.504 74 A N 4.005 126.804 122.820 -0.036 0.000 2.585 74 A HA 0.551 4.872 4.320 0.001 0.000 0.299 74 A C -3.236 174.296 177.584 -0.086 0.000 1.047 74 A CA -1.604 50.353 52.037 -0.135 0.000 0.723 74 A CB 0.431 19.302 19.000 -0.215 0.000 1.275 74 A HN 0.395 nan 8.150 nan 0.000 0.408 75 P HA 0.191 nan 4.420 nan 0.000 0.255 75 P C 1.279 178.540 177.300 -0.064 0.000 1.161 75 P CA 1.265 64.327 63.100 -0.063 0.000 0.768 75 P CB 0.512 32.175 31.700 -0.063 0.000 0.746 76 K N 3.801 124.176 120.400 -0.041 0.000 2.113 76 K HA -0.238 4.083 4.320 0.001 0.000 0.208 76 K C 1.594 178.172 176.600 -0.037 0.000 1.047 76 K CA 2.096 58.361 56.287 -0.036 0.000 0.928 76 K CB -1.222 31.267 32.500 -0.020 0.000 0.716 76 K HN 0.566 nan 8.250 nan 0.000 0.446 77 E N 0.052 120.236 120.200 -0.027 0.000 2.208 77 E HA -0.054 4.297 4.350 0.001 0.000 0.193 77 E C 2.001 178.588 176.600 -0.023 0.000 0.988 77 E CA 1.053 57.445 56.400 -0.015 0.000 0.828 77 E CB 0.058 29.757 29.700 -0.002 0.000 0.763 77 E HN 0.821 nan 8.360 nan 0.000 0.478 78 E N 0.858 121.028 120.200 -0.051 0.000 2.005 78 E HA -0.133 4.218 4.350 0.001 0.000 0.191 78 E C 2.023 178.518 176.600 -0.174 0.000 0.987 78 E CA 0.723 57.071 56.400 -0.086 0.000 0.814 78 E CB -0.155 29.476 29.700 -0.114 0.000 0.772 78 E HN 0.151 nan 8.360 nan 0.000 0.453 79 I N 0.940 121.392 120.570 -0.198 0.000 2.182 79 I HA -0.338 3.833 4.170 0.001 0.000 0.248 79 I C 2.518 178.534 176.117 -0.168 0.000 1.073 79 I CA 0.868 62.032 61.300 -0.228 0.000 1.335 79 I CB -0.191 37.723 38.000 -0.143 0.000 1.031 79 I HN 0.297 nan 8.210 nan 0.000 0.420 80 L N 0.606 121.772 121.223 -0.094 0.000 1.961 80 L HA -0.191 4.150 4.340 0.001 0.000 0.210 80 L C 2.619 179.468 176.870 -0.035 0.000 1.072 80 L CA 2.333 57.146 54.840 -0.045 0.000 0.749 80 L CB -0.835 41.215 42.059 -0.015 0.000 0.889 80 L HN 0.221 nan 8.230 nan 0.000 0.432 81 A N -1.240 121.574 122.820 -0.009 0.000 1.917 81 A HA -0.317 4.004 4.320 0.001 0.000 0.219 81 A C 2.167 179.765 177.584 0.023 0.000 1.182 81 A CA 2.175 54.261 52.037 0.081 0.000 0.633 81 A CB -0.731 18.384 19.000 0.191 0.000 0.819 81 A HN 0.707 nan 8.150 nan 0.000 0.448 82 Q N -1.505 118.114 119.800 -0.302 0.000 2.297 82 Q HA -0.036 4.305 4.340 0.001 0.000 0.204 82 Q C -0.383 175.510 176.000 -0.179 0.000 0.962 82 Q CA 0.682 56.100 55.803 -0.641 0.000 0.879 82 Q CB -0.014 28.058 28.738 -1.111 0.000 0.947 82 Q HN 0.727 nan 8.270 nan 0.000 0.462 83 E N 0.284 120.427 120.200 -0.095 0.000 2.442 83 E HA -0.201 4.149 4.350 0.001 0.000 0.256 83 E C -0.405 176.224 176.600 0.049 0.000 1.095 83 E CA -0.005 56.401 56.400 0.009 0.000 0.747 83 E CB -0.839 28.900 29.700 0.065 0.000 1.310 83 E HN 0.226 nan 8.360 nan 0.000 0.396 84 R N 1.316 121.798 120.500 -0.030 0.000 2.254 84 R HA 0.390 4.730 4.340 0.001 0.000 0.318 84 R C -0.223 176.131 176.300 0.090 0.000 1.031 84 R CA -0.051 56.078 56.100 0.047 0.000 0.905 84 R CB 0.615 30.789 30.300 -0.209 0.000 1.050 84 R HN 0.102 nan 8.270 nan 0.000 0.456 85 R N 2.495 123.112 120.500 0.195 0.000 2.725 85 R HA 0.246 4.587 4.340 0.001 0.000 0.277 85 R C -0.467 175.998 176.300 0.274 0.000 0.987 85 R CA -1.081 55.148 56.100 0.214 0.000 0.901 85 R CB 1.493 31.900 30.300 0.177 0.000 1.207 85 R HN 0.683 nan 8.270 nan 0.000 0.463 86 H N 1.498 120.624 119.070 0.094 0.000 2.771 86 H HA 0.245 4.802 4.556 0.001 0.000 0.364 86 H C -0.659 174.743 175.328 0.124 0.000 1.133 86 H CA -0.198 55.850 56.048 0.001 0.000 1.423 86 H CB 0.500 30.233 29.762 -0.048 0.000 1.425 86 H HN 0.564 nan 8.280 nan 0.000 0.606 87 F N -0.649 119.210 119.950 -0.153 0.000 2.604 87 F HA 0.299 4.827 4.527 0.001 0.000 0.316 87 F C -1.187 174.570 175.800 -0.071 0.000 1.136 87 F CA -1.397 56.483 58.000 -0.200 0.000 0.989 87 F CB 0.822 39.760 39.000 -0.103 0.000 1.258 87 F HN 0.278 nan 8.300 nan 0.000 0.451 88 D N 3.266 123.719 120.400 0.088 0.000 2.478 88 D HA 0.077 4.718 4.640 0.001 0.000 0.234 88 D C 0.324 176.701 176.300 0.128 0.000 1.154 88 D CA 0.137 54.176 54.000 0.066 0.000 0.874 88 D CB 0.629 41.467 40.800 0.063 0.000 1.198 88 D HN 0.777 nan 8.370 nan 0.000 0.455 89 L N 1.531 122.785 121.223 0.052 0.000 2.581 89 L HA 0.017 4.358 4.340 0.001 0.000 0.299 89 L C -0.204 176.748 176.870 0.137 0.000 1.261 89 L CA 0.940 55.828 54.840 0.080 0.000 0.866 89 L CB 0.017 42.100 42.059 0.040 0.000 1.113 89 L HN 0.548 nan 8.230 nan 0.000 0.514 90 M N 4.482 124.179 119.600 0.161 0.000 2.433 90 M HA 0.644 5.124 4.480 0.001 0.000 0.290 90 M C -1.955 174.406 176.300 0.101 0.000 1.173 90 M CA -0.678 54.701 55.300 0.132 0.000 0.905 90 M CB 1.945 34.639 32.600 0.156 0.000 1.692 90 M HN 0.359 nan 8.290 nan 0.000 0.462 91 V N 5.060 125.018 119.914 0.073 0.000 2.638 91 V HA 0.630 4.751 4.120 0.001 0.000 0.306 91 V C -0.885 175.246 176.094 0.062 0.000 1.052 91 V CA -0.503 61.836 62.300 0.065 0.000 0.885 91 V CB 2.246 34.103 31.823 0.057 0.000 0.999 91 V HN 0.946 nan 8.190 nan 0.000 0.424 92 M N 5.221 124.859 119.600 0.063 0.000 2.213 92 M HA 0.548 5.029 4.480 0.001 0.000 0.286 92 M C -0.958 175.391 176.300 0.080 0.000 1.008 92 M CA -0.748 54.594 55.300 0.070 0.000 0.937 92 M CB 2.257 34.888 32.600 0.052 0.000 1.600 92 M HN 0.556 nan 8.290 nan 0.000 0.450 93 V N 1.828 121.809 119.914 0.111 0.000 2.483 93 V HA 0.611 4.731 4.120 0.001 0.000 0.295 93 V C 0.108 176.291 176.094 0.148 0.000 1.035 93 V CA -0.458 61.900 62.300 0.096 0.000 0.896 93 V CB 1.508 33.363 31.823 0.053 0.000 0.986 93 V HN 1.018 nan 8.190 nan 0.000 0.447 94 N N 1.628 120.389 118.700 0.102 0.000 2.740 94 N HA -0.116 4.625 4.740 0.001 0.000 0.248 94 N C -2.283 173.297 175.510 0.116 0.000 1.062 94 N CA 1.235 54.354 53.050 0.115 0.000 0.704 94 N CB -1.718 36.865 38.487 0.160 0.000 0.968 94 N HN 0.878 nan 8.380 nan 0.000 0.547 95 P HA 0.157 nan 4.420 nan 0.000 0.269 95 P C -0.301 177.020 177.300 0.036 0.000 1.215 95 P CA -0.055 63.076 63.100 0.052 0.000 0.780 95 P CB 1.106 32.832 31.700 0.043 0.000 0.898 96 V N 4.218 124.140 119.914 0.013 0.000 2.419 96 V HA 0.271 4.392 4.120 0.001 0.000 0.287 96 V C 0.206 176.292 176.094 -0.013 0.000 1.017 96 V CA -0.579 61.723 62.300 0.004 0.000 0.844 96 V CB 1.391 33.213 31.823 -0.001 0.000 1.011 96 V HN 0.487 nan 8.190 nan 0.000 0.429 97 L N 4.931 126.149 121.223 -0.009 0.000 2.322 97 L HA 0.945 5.286 4.340 0.001 0.000 0.279 97 L C -0.033 176.814 176.870 -0.038 0.000 1.036 97 L CA -0.002 54.825 54.840 -0.022 0.000 0.807 97 L CB 1.253 43.309 42.059 -0.006 0.000 1.226 97 L HN 0.683 nan 8.230 nan 0.000 0.433 98 K N 4.401 124.760 120.400 -0.067 0.000 2.550 98 K HA 0.385 4.705 4.320 0.001 0.000 0.252 98 K C -0.835 175.661 176.600 -0.173 0.000 0.943 98 K CA -0.643 55.576 56.287 -0.113 0.000 0.806 98 K CB 1.280 33.723 32.500 -0.094 0.000 1.289 98 K HN 0.716 nan 8.250 nan 0.000 0.435 99 E N 2.052 122.053 120.200 -0.332 0.000 2.413 99 E HA 0.071 4.422 4.350 0.001 0.000 0.263 99 E C -0.154 176.288 176.600 -0.264 0.000 1.015 99 E CA -0.044 56.089 56.400 -0.445 0.000 0.916 99 E CB 0.992 29.979 29.700 -1.189 0.000 0.947 99 E HN 0.642 nan 8.360 nan 0.000 0.440 100 R N 0.919 121.322 120.500 -0.161 0.000 2.276 100 R HA 0.051 4.392 4.340 0.001 0.000 0.196 100 R C 0.185 176.438 176.300 -0.078 0.000 0.961 100 R CA 0.781 56.824 56.100 -0.096 0.000 1.024 100 R CB 0.155 30.422 30.300 -0.054 0.000 0.940 100 R HN 0.771 nan 8.270 nan 0.000 0.480 101 S N -2.119 113.528 115.700 -0.089 0.000 2.586 101 S HA 0.111 4.582 4.470 0.001 0.000 0.277 101 S C -0.395 174.231 174.600 0.044 0.000 1.131 101 S CA -0.948 57.237 58.200 -0.025 0.000 0.848 101 S CB 0.913 64.125 63.200 0.019 0.000 1.091 101 S HN -0.035 nan 8.310 nan 0.000 0.453 102 N N 1.268 120.028 118.700 0.101 0.000 2.322 102 N HA 0.008 4.748 4.740 0.001 0.000 0.189 102 N C 0.915 176.594 175.510 0.281 0.000 1.012 102 N CA 1.724 54.919 53.050 0.241 0.000 0.880 102 N CB -0.616 37.951 38.487 0.133 0.000 0.967 102 N HN 0.995 nan 8.380 nan 0.000 0.439 103 K N 1.315 121.838 120.400 0.206 0.000 2.484 103 K HA 0.083 4.404 4.320 0.001 0.000 0.280 103 K C 0.132 176.857 176.600 0.207 0.000 1.013 103 K CA 0.440 56.838 56.287 0.185 0.000 1.029 103 K CB -0.127 32.459 32.500 0.142 0.000 0.902 103 K HN 0.281 nan 8.250 nan 0.000 0.481 104 K N -0.367 120.125 120.400 0.154 0.000 2.378 104 K HA 0.857 5.178 4.320 0.001 0.000 0.244 104 K C -0.831 175.801 176.600 0.053 0.000 1.039 104 K CA -0.788 55.533 56.287 0.057 0.000 0.863 104 K CB 2.532 34.992 32.500 -0.067 0.000 1.326 104 K HN 0.803 nan 8.250 nan 0.000 0.460 105 A N 0.906 123.746 122.820 0.033 0.000 2.587 105 A HA 0.699 5.020 4.320 0.001 0.000 0.293 105 A C -1.885 175.705 177.584 0.011 0.000 1.087 105 A CA -0.691 51.388 52.037 0.070 0.000 0.692 105 A CB 1.312 20.492 19.000 0.300 0.000 1.291 105 A HN 0.589 nan 8.150 nan 0.000 0.407 106 L N 1.315 122.439 121.223 -0.164 0.000 2.372 106 L HA 0.817 5.158 4.340 0.001 0.000 0.274 106 L C -1.810 174.708 176.870 -0.587 0.000 0.988 106 L CA -0.332 54.342 54.840 -0.278 0.000 0.833 106 L CB 0.948 42.805 42.059 -0.337 0.000 1.236 106 L HN 0.786 nan 8.230 nan 0.000 0.410 107 F N 2.026 121.948 119.950 -0.047 0.000 2.745 107 F HA 0.453 4.981 4.527 0.001 0.000 0.316 107 F C -0.547 175.220 175.800 -0.056 0.000 1.155 107 F CA -0.548 57.470 58.000 0.029 0.000 0.937 107 F CB 1.441 40.661 39.000 0.367 0.000 1.361 107 F HN 0.078 nan 8.300 nan 0.000 0.472 108 F N 1.081 121.258 119.950 0.377 0.000 2.375 108 F HA 0.463 4.991 4.527 0.001 0.000 0.333 108 F C 0.206 176.115 175.800 0.181 0.000 1.104 108 F CA -0.011 58.109 58.000 0.200 0.000 1.149 108 F CB 0.829 39.910 39.000 0.136 0.000 1.190 108 F HN 0.271 nan 8.300 nan 0.000 0.533 109 E N -0.056 120.240 120.200 0.159 0.000 2.410 109 E HA 0.736 5.087 4.350 0.001 0.000 0.269 109 E C -0.616 175.799 176.600 -0.309 0.000 0.937 109 E CA -1.093 55.262 56.400 -0.076 0.000 0.793 109 E CB 2.561 32.133 29.700 -0.214 0.000 1.314 109 E HN 0.747 nan 8.360 nan 0.000 0.447 110 G N -0.420 108.234 108.800 -0.244 0.000 2.708 110 G HA2 0.561 4.522 3.960 0.001 0.000 0.289 110 G HA3 0.561 4.522 3.960 0.001 0.000 0.289 110 G C -1.692 173.284 174.900 0.126 0.000 1.416 110 G CA -0.413 44.623 45.100 -0.108 0.000 0.829 110 G HN 0.558 nan 8.290 nan 0.000 0.480 111 C N 0.629 120.151 119.300 0.370 0.000 2.880 111 C HA 0.544 5.005 4.460 0.001 0.000 0.320 111 C C 0.844 176.014 174.990 0.300 0.000 1.176 111 C CA -0.640 58.653 59.018 0.457 0.000 1.390 111 C CB 0.559 28.735 27.740 0.726 0.000 1.846 111 C HN 0.639 nan 8.230 nan 0.000 0.478 112 L N 3.548 124.890 121.223 0.197 0.000 2.549 112 L HA 0.088 4.429 4.340 0.001 0.000 0.229 112 L C 2.231 179.184 176.870 0.139 0.000 1.158 112 L CA 1.349 56.266 54.840 0.128 0.000 0.842 112 L CB -0.394 41.703 42.059 0.063 0.000 0.952 112 L HN 0.773 nan 8.230 nan 0.000 0.452 113 S N -1.712 114.100 115.700 0.187 0.000 2.575 113 S HA 0.212 4.683 4.470 0.001 0.000 0.215 113 S C 0.564 175.275 174.600 0.185 0.000 0.966 113 S CA 0.049 58.343 58.200 0.157 0.000 0.911 113 S CB 0.397 63.687 63.200 0.151 0.000 0.780 113 S HN 0.069 nan 8.310 nan 0.000 0.514 114 V N 3.472 123.534 119.914 0.247 0.000 2.670 114 V HA 0.193 4.313 4.120 0.001 0.000 0.258 114 V C -0.929 175.365 176.094 0.334 0.000 0.906 114 V CA -0.965 61.504 62.300 0.282 0.000 0.887 114 V CB 1.051 33.050 31.823 0.294 0.000 1.059 114 V HN 0.386 nan 8.190 nan 0.000 0.484 115 D N 1.879 122.434 120.400 0.258 0.000 2.229 115 D HA 0.572 5.213 4.640 0.001 0.000 0.249 115 D C 1.007 177.419 176.300 0.187 0.000 1.027 115 D CA 0.399 54.518 54.000 0.197 0.000 0.923 115 D CB 2.219 43.086 40.800 0.113 0.000 1.174 115 D HN 0.679 nan 8.370 nan 0.000 0.443 116 G N 0.056 108.870 108.800 0.022 0.000 2.194 116 G HA2 -0.188 3.773 3.960 0.001 0.000 0.236 116 G HA3 -0.188 3.773 3.960 0.001 0.000 0.236 116 G C -0.221 174.313 174.900 -0.609 0.000 0.987 116 G CA 0.088 45.038 45.100 -0.251 0.000 0.635 116 G HN 0.464 nan 8.290 nan 0.000 0.520 117 F N 0.329 120.275 119.950 -0.008 0.000 2.588 117 F HA 0.894 5.422 4.527 0.001 0.000 0.314 117 F C 0.390 176.194 175.800 0.008 0.000 1.069 117 F CA -1.029 56.907 58.000 -0.106 0.000 0.931 117 F CB 1.830 40.729 39.000 -0.168 0.000 1.260 117 F HN -0.086 nan 8.300 nan 0.000 0.465 118 R N 1.406 121.971 120.500 0.108 0.000 2.771 118 R HA 0.917 5.258 4.340 0.001 0.000 0.274 118 R C -1.564 174.948 176.300 0.354 0.000 0.987 118 R CA -1.384 54.816 56.100 0.167 0.000 0.908 118 R CB 2.015 32.301 30.300 -0.023 0.000 1.213 118 R HN 0.777 nan 8.270 nan 0.000 0.468 119 A N 0.410 123.554 122.820 0.540 0.000 2.589 119 A HA 0.708 5.029 4.320 0.001 0.000 0.296 119 A C -1.276 176.486 177.584 0.298 0.000 1.062 119 A CA -0.507 51.896 52.037 0.609 0.000 0.686 119 A CB 1.826 21.288 19.000 0.770 0.000 1.282 119 A HN 0.700 nan 8.150 nan 0.000 0.404 120 A N 1.124 123.864 122.820 -0.134 0.000 2.350 120 A HA 0.564 4.885 4.320 0.001 0.000 0.293 120 A C 0.312 177.805 177.584 -0.151 0.000 1.231 120 A CA 0.285 52.012 52.037 -0.517 0.000 0.883 120 A CB -0.554 17.945 19.000 -0.835 0.000 1.133 120 A HN 2.253 nan 8.150 nan 0.000 0.533 121 V N 1.080 120.946 119.914 -0.080 0.000 2.864 121 V HA 0.692 4.813 4.120 0.001 0.000 0.314 121 V C -0.306 175.756 176.094 -0.054 0.000 1.073 121 V CA -0.838 61.447 62.300 -0.024 0.000 0.956 121 V CB 1.772 33.622 31.823 0.046 0.000 1.023 121 V HN 0.907 nan 8.190 nan 0.000 0.435 122 E N 3.519 123.676 120.200 -0.070 0.000 2.249 122 E HA 0.546 4.896 4.350 0.001 0.000 0.280 122 E C -0.886 175.646 176.600 -0.112 0.000 1.016 122 E CA -0.804 55.538 56.400 -0.096 0.000 0.830 122 E CB 0.994 30.620 29.700 -0.124 0.000 1.081 122 E HN 0.726 nan 8.360 nan 0.000 0.395 123 R N 2.767 123.208 120.500 -0.099 0.000 2.888 123 R HA 0.299 4.640 4.340 0.001 0.000 0.264 123 R C -1.084 175.142 176.300 -0.123 0.000 1.045 123 R CA -0.893 55.143 56.100 -0.106 0.000 0.962 123 R CB 0.726 31.006 30.300 -0.032 0.000 1.210 123 R HN 0.556 nan 8.270 nan 0.000 0.479 124 Y N 0.776 121.085 120.300 0.016 0.000 2.319 124 Y HA 0.112 4.663 4.550 0.002 0.000 0.328 124 Y C 1.936 177.854 175.900 0.030 0.000 1.133 124 Y CA -0.025 58.090 58.100 0.024 0.000 1.265 124 Y CB 0.882 39.349 38.460 0.011 0.000 1.218 124 Y HN 0.403 nan 8.280 nan 0.000 0.508 125 L N 1.711 123.063 121.223 0.216 0.000 2.072 125 L HA -0.079 4.262 4.340 0.001 0.000 0.205 125 L C 0.327 177.264 176.870 0.113 0.000 1.079 125 L CA 1.235 56.165 54.840 0.150 0.000 0.752 125 L CB -0.037 42.107 42.059 0.142 0.000 0.906 125 L HN 0.687 nan 8.230 nan 0.000 0.436 126 E N -0.646 119.618 120.200 0.107 0.000 2.222 126 E HA 0.537 4.888 4.350 0.001 0.000 0.267 126 E C -1.076 175.530 176.600 0.010 0.000 0.884 126 E CA -0.434 55.994 56.400 0.046 0.000 0.764 126 E CB 3.008 32.726 29.700 0.030 0.000 1.169 126 E HN -0.146 nan 8.360 nan 0.000 0.413 127 V N 2.035 121.939 119.914 -0.017 0.000 3.206 127 V HA 0.625 4.745 4.120 0.001 0.000 0.305 127 V C -1.761 174.299 176.094 -0.057 0.000 1.257 127 V CA -0.783 61.488 62.300 -0.049 0.000 1.057 127 V CB 2.441 34.247 31.823 -0.027 0.000 1.075 127 V HN 0.552 nan 8.190 nan 0.000 0.443 128 V N 3.887 123.762 119.914 -0.065 0.000 2.623 128 V HA 0.748 4.869 4.120 0.001 0.000 0.304 128 V C -1.369 174.691 176.094 -0.057 0.000 1.054 128 V CA -0.177 62.087 62.300 -0.061 0.000 0.882 128 V CB 2.035 33.822 31.823 -0.060 0.000 1.002 128 V HN 0.801 nan 8.190 nan 0.000 0.424 129 V N 5.816 125.697 119.914 -0.055 0.000 2.444 129 V HA 0.631 4.752 4.120 0.001 0.000 0.294 129 V C 0.387 176.451 176.094 -0.050 0.000 1.022 129 V CA -0.082 62.191 62.300 -0.045 0.000 0.850 129 V CB 1.815 33.615 31.823 -0.038 0.000 0.992 129 V HN 1.025 nan 8.190 nan 0.000 0.426 130 T N 1.460 115.984 114.554 -0.051 0.000 2.936 130 T HA 0.956 5.307 4.350 0.001 0.000 0.282 130 T C 0.175 174.833 174.700 -0.070 0.000 1.003 130 T CA 0.152 62.207 62.100 -0.075 0.000 1.005 130 T CB 1.865 70.684 68.868 -0.081 0.000 1.097 130 T HN 1.811 nan 8.240 nan 0.000 0.532 131 G N -0.119 108.596 108.800 -0.140 0.000 2.369 131 G HA2 0.284 4.245 3.960 0.001 0.000 0.295 131 G HA3 0.284 4.245 3.960 0.001 0.000 0.295 131 G C -1.842 172.935 174.900 -0.205 0.000 1.298 131 G CA -1.084 43.953 45.100 -0.105 0.000 0.940 131 G HN 0.826 nan 8.290 nan 0.000 0.536 132 Y N 0.742 121.043 120.300 0.002 0.000 2.453 132 Y HA 0.556 5.107 4.550 0.001 0.000 0.326 132 Y C 0.747 176.650 175.900 0.006 0.000 1.186 132 Y CA -0.015 58.087 58.100 0.003 0.000 1.200 132 Y CB 1.446 39.908 38.460 0.005 0.000 1.247 132 Y HN 0.823 nan 8.280 nan 0.000 0.482 133 D N -0.707 119.792 120.400 0.163 0.000 2.440 133 D HA 0.251 4.892 4.640 0.001 0.000 0.258 133 D C 1.028 177.384 176.300 0.093 0.000 1.092 133 D CA -0.877 53.181 54.000 0.097 0.000 1.016 133 D CB 0.709 41.545 40.800 0.060 0.000 1.141 133 D HN 0.487 nan 8.370 nan 0.000 0.552 134 R N -0.923 119.615 120.500 0.065 0.000 2.196 134 R HA -0.314 4.027 4.340 0.001 0.000 0.259 134 R C 1.263 177.589 176.300 0.044 0.000 1.154 134 R CA 1.980 58.109 56.100 0.049 0.000 0.976 134 R CB -0.155 30.169 30.300 0.040 0.000 0.888 134 R HN 0.510 nan 8.270 nan 0.000 0.453 135 Q N -1.367 118.464 119.800 0.050 0.000 2.322 135 Q HA 0.150 4.491 4.340 0.001 0.000 0.203 135 Q C 0.557 176.591 176.000 0.055 0.000 0.923 135 Q CA 0.743 56.572 55.803 0.044 0.000 0.949 135 Q CB 0.802 29.564 28.738 0.039 0.000 1.039 135 Q HN 0.607 nan 8.270 nan 0.000 0.496 136 G N -1.780 107.068 108.800 0.079 0.000 2.162 136 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 136 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 136 G C 0.241 175.277 174.900 0.226 0.000 0.976 136 G CA 0.447 45.603 45.100 0.094 0.000 0.655 136 G HN 0.571 nan 8.290 nan 0.000 0.533 137 K N 0.127 120.632 120.400 0.175 0.000 2.185 137 K HA 0.782 5.103 4.320 0.001 0.000 0.271 137 K C 0.464 177.129 176.600 0.107 0.000 1.013 137 K CA 0.129 56.495 56.287 0.132 0.000 0.943 137 K CB 0.556 33.096 32.500 0.066 0.000 0.998 137 K HN 0.641 nan 8.250 nan 0.000 0.468 138 R N 1.714 122.204 120.500 -0.017 0.000 2.254 138 R HA 0.540 4.881 4.340 0.001 0.000 0.318 138 R C -0.008 176.202 176.300 -0.151 0.000 1.031 138 R CA -0.291 55.667 56.100 -0.236 0.000 0.905 138 R CB 0.100 30.203 30.300 -0.330 0.000 1.050 138 R HN 0.810 nan 8.270 nan 0.000 0.456 139 I N -0.751 119.721 120.570 -0.164 0.000 3.002 139 I HA 0.589 4.760 4.170 0.001 0.000 0.310 139 I C -1.162 174.892 176.117 -0.104 0.000 1.087 139 I CA -0.951 60.290 61.300 -0.098 0.000 1.017 139 I CB 2.360 40.328 38.000 -0.052 0.000 1.226 139 I HN 0.618 nan 8.210 nan 0.000 0.443 140 E N 2.983 123.139 120.200 -0.075 0.000 2.343 140 E HA 0.486 4.837 4.350 0.001 0.000 0.260 140 E C -2.033 174.532 176.600 -0.058 0.000 0.908 140 E CA -0.560 55.799 56.400 -0.069 0.000 0.814 140 E CB 2.087 31.747 29.700 -0.066 0.000 1.302 140 E HN 0.586 nan 8.360 nan 0.000 0.408 141 V N 4.580 124.459 119.914 -0.060 0.000 2.394 141 V HA 0.380 4.501 4.120 0.001 0.000 0.282 141 V C -0.000 176.052 176.094 -0.070 0.000 1.031 141 V CA -0.792 61.468 62.300 -0.066 0.000 0.881 141 V CB 1.495 33.272 31.823 -0.077 0.000 0.982 141 V HN 0.652 nan 8.190 nan 0.000 0.451 142 N N 3.131 121.791 118.700 -0.068 0.000 2.372 142 N HA 0.789 5.530 4.740 0.001 0.000 0.291 142 N C -0.409 175.056 175.510 -0.074 0.000 1.024 142 N CA -0.109 52.903 53.050 -0.062 0.000 0.873 142 N CB 2.533 40.992 38.487 -0.047 0.000 1.206 142 N HN 0.831 nan 8.380 nan 0.000 0.486 143 A N 1.060 123.836 122.820 -0.074 0.000 2.552 143 A HA 0.849 5.170 4.320 0.001 0.000 0.288 143 A C -0.877 176.682 177.584 -0.042 0.000 1.193 143 A CA -0.532 51.455 52.037 -0.083 0.000 0.713 143 A CB 1.389 20.299 19.000 -0.150 0.000 1.305 143 A HN 0.637 nan 8.150 nan 0.000 0.424 144 S N -1.667 114.018 115.700 -0.025 0.000 2.611 144 S HA 0.831 5.302 4.470 0.001 0.000 0.268 144 S C 0.305 174.932 174.600 0.045 0.000 1.156 144 S CA 0.377 58.588 58.200 0.019 0.000 0.817 144 S CB 0.582 63.801 63.200 0.031 0.000 1.122 144 S HN 2.871 nan 8.310 nan 0.000 0.466 145 G N 0.867 109.717 108.800 0.084 0.000 2.645 145 G HA2 -0.298 3.663 3.960 0.001 0.000 0.246 145 G HA3 -0.298 3.663 3.960 0.001 0.000 0.246 145 G C 0.574 175.580 174.900 0.176 0.000 1.322 145 G CA 0.234 45.416 45.100 0.137 0.000 0.898 145 G HN 1.196 nan 8.290 nan 0.000 0.573 146 W N 0.624 121.906 121.300 -0.030 0.000 2.321 146 W HA -0.181 4.480 4.660 0.001 0.000 0.285 146 W C 2.539 179.088 176.519 0.050 0.000 1.213 146 W CA 2.089 59.425 57.345 -0.014 0.000 1.205 146 W CB 0.094 29.542 29.460 -0.019 0.000 1.134 146 W HN 0.765 nan 8.180 nan 0.000 0.549 147 Q N -0.191 119.694 119.800 0.143 0.000 2.187 147 Q HA -0.106 4.235 4.340 0.001 0.000 0.199 147 Q C 2.354 178.266 176.000 -0.147 0.000 0.957 147 Q CA 1.412 57.179 55.803 -0.061 0.000 0.857 147 Q CB -0.218 28.337 28.738 -0.305 0.000 0.929 147 Q HN 0.147 nan 8.270 nan 0.000 0.453 148 A N 0.968 123.737 122.820 -0.084 0.000 1.930 148 A HA -0.176 4.145 4.320 0.001 0.000 0.217 148 A C 2.044 179.581 177.584 -0.078 0.000 1.175 148 A CA 1.301 53.299 52.037 -0.064 0.000 0.627 148 A CB -0.482 18.515 19.000 -0.004 0.000 0.815 148 A HN 0.348 nan 8.150 nan 0.000 0.443 149 R N -0.059 120.348 120.500 -0.155 0.000 2.070 149 R HA -0.073 4.267 4.340 0.001 0.000 0.233 149 R C 1.933 178.104 176.300 -0.214 0.000 1.137 149 R CA 1.806 57.757 56.100 -0.249 0.000 0.945 149 R CB -0.419 29.533 30.300 -0.580 0.000 0.845 149 R HN 0.541 nan 8.270 nan 0.000 0.430 150 I N 1.052 121.464 120.570 -0.262 0.000 2.264 150 I HA -0.328 3.842 4.170 0.001 0.000 0.248 150 I C 2.217 178.329 176.117 -0.008 0.000 1.111 150 I CA 1.269 62.488 61.300 -0.135 0.000 1.382 150 I CB -0.362 37.614 38.000 -0.041 0.000 1.060 150 I HN 0.270 nan 8.210 nan 0.000 0.418 151 L N 0.127 121.330 121.223 -0.034 0.000 2.017 151 L HA -0.245 4.095 4.340 0.001 0.000 0.208 151 L C 2.745 179.639 176.870 0.039 0.000 1.073 151 L CA 1.562 56.400 54.840 -0.003 0.000 0.745 151 L CB -0.650 41.382 42.059 -0.046 0.000 0.894 151 L HN 0.308 nan 8.230 nan 0.000 0.432 152 Q N -1.019 118.799 119.800 0.029 0.000 2.020 152 Q HA -0.269 4.072 4.340 0.001 0.000 0.202 152 Q C 2.073 178.113 176.000 0.066 0.000 0.982 152 Q CA 1.973 57.804 55.803 0.046 0.000 0.838 152 Q CB -0.435 28.329 28.738 0.042 0.000 0.899 152 Q HN 0.573 nan 8.270 nan 0.000 0.423 153 H N 0.874 119.924 119.070 -0.034 0.000 2.251 153 H HA -0.169 4.388 4.556 0.001 0.000 0.294 153 H C 1.964 177.326 175.328 0.058 0.000 1.078 153 H CA 1.819 57.855 56.048 -0.019 0.000 1.246 153 H CB 0.232 29.976 29.762 -0.029 0.000 1.358 153 H HN 0.105 nan 8.280 nan 0.000 0.488 154 E N 0.024 120.502 120.200 0.463 0.000 2.160 154 E HA -0.174 4.177 4.350 0.001 0.000 0.195 154 E C 2.619 179.370 176.600 0.251 0.000 0.991 154 E CA 1.056 57.716 56.400 0.433 0.000 0.810 154 E CB -0.709 29.137 29.700 0.243 0.000 0.742 154 E HN 0.528 nan 8.360 nan 0.000 0.466 155 C N 1.077 120.460 119.300 0.139 0.000 2.457 155 C HA -0.079 4.381 4.460 0.001 0.000 0.278 155 C C 2.194 177.220 174.990 0.060 0.000 1.309 155 C CA 0.266 59.337 59.018 0.088 0.000 1.735 155 C CB -0.671 27.102 27.740 0.055 0.000 1.992 155 C HN 0.400 nan 8.230 nan 0.000 0.493 156 D N 0.021 120.424 120.400 0.005 0.000 2.116 156 D HA -0.152 4.489 4.640 0.001 0.000 0.193 156 D C 1.864 178.127 176.300 -0.060 0.000 0.998 156 D CA 1.297 55.258 54.000 -0.066 0.000 0.836 156 D CB -0.685 40.011 40.800 -0.173 0.000 0.951 156 D HN 0.579 nan 8.370 nan 0.000 0.449 157 H N 0.372 119.427 119.070 -0.025 0.000 2.394 157 H HA -0.101 4.455 4.556 0.001 0.000 0.297 157 H C 2.226 177.549 175.328 -0.008 0.000 1.113 157 H CA 0.744 56.781 56.048 -0.018 0.000 1.277 157 H CB -0.292 29.487 29.762 0.029 0.000 1.370 157 H HN 0.227 nan 8.280 nan 0.000 0.506 158 L N 0.204 121.506 121.223 0.132 0.000 2.551 158 L HA -0.090 4.251 4.340 0.001 0.000 0.228 158 L C 0.973 177.871 176.870 0.046 0.000 1.153 158 L CA 0.693 55.580 54.840 0.078 0.000 0.851 158 L CB -0.009 42.092 42.059 0.070 0.000 0.959 158 L HN 0.110 nan 8.230 nan 0.000 0.451 159 D N -0.581 119.838 120.400 0.032 0.000 2.469 159 D HA 0.152 4.793 4.640 0.001 0.000 0.213 159 D C 1.399 177.709 176.300 0.016 0.000 1.135 159 D CA 0.796 54.808 54.000 0.019 0.000 0.834 159 D CB 1.226 42.033 40.800 0.011 0.000 1.009 159 D HN 0.273 nan 8.370 nan 0.000 0.507 160 G N 1.627 110.436 108.800 0.016 0.000 2.141 160 G HA2 -0.228 3.733 3.960 0.001 0.000 0.242 160 G HA3 -0.228 3.733 3.960 0.001 0.000 0.242 160 G C 0.057 174.967 174.900 0.018 0.000 0.982 160 G CA -0.423 44.691 45.100 0.025 0.000 0.662 160 G HN 0.174 nan 8.290 nan 0.000 0.527 161 N N 0.275 118.952 118.700 -0.037 0.000 2.421 161 N HA 0.645 5.386 4.740 0.001 0.000 0.285 161 N C -0.039 175.363 175.510 -0.180 0.000 1.027 161 N CA -0.159 52.847 53.050 -0.073 0.000 0.918 161 N CB 1.879 40.323 38.487 -0.071 0.000 1.152 161 N HN 0.282 nan 8.380 nan 0.000 0.485 162 L N 1.849 122.984 121.223 -0.147 0.000 2.330 162 L HA 0.301 4.642 4.340 0.001 0.000 0.271 162 L C 1.510 178.278 176.870 -0.170 0.000 1.013 162 L CA -0.969 53.740 54.840 -0.219 0.000 0.816 162 L CB 1.359 43.341 42.059 -0.129 0.000 1.287 162 L HN 0.615 nan 8.230 nan 0.000 0.435 163 Y N 1.682 121.867 120.300 -0.191 0.000 2.193 163 Y HA -0.218 4.333 4.550 0.002 0.000 0.285 163 Y C 1.892 177.781 175.900 -0.019 0.000 1.166 163 Y CA 1.630 59.676 58.100 -0.091 0.000 1.181 163 Y CB -1.251 37.198 38.460 -0.017 0.000 0.976 163 Y HN 0.362 nan 8.280 nan 0.000 0.520 164 V N -0.916 118.675 119.914 -0.540 0.000 2.439 164 V HA -0.296 3.825 4.120 0.001 0.000 0.253 164 V C 1.047 177.026 176.094 -0.191 0.000 1.074 164 V CA 2.282 64.350 62.300 -0.386 0.000 1.076 164 V CB -0.746 30.787 31.823 -0.484 0.000 0.664 164 V HN 0.520 nan 8.190 nan 0.000 0.461 165 D N -0.096 120.216 120.400 -0.147 0.000 2.370 165 D HA 0.194 4.835 4.640 0.001 0.000 0.230 165 D C 1.205 177.470 176.300 -0.058 0.000 1.143 165 D CA 0.266 54.204 54.000 -0.103 0.000 0.834 165 D CB 0.503 41.247 40.800 -0.094 0.000 0.944 165 D HN 0.609 nan 8.370 nan 0.000 0.504 166 K N -0.054 120.331 120.400 -0.024 0.000 2.588 166 K HA 0.140 4.461 4.320 0.001 0.000 0.216 166 K C 0.759 177.376 176.600 0.028 0.000 1.382 166 K CA -0.068 56.218 56.287 -0.002 0.000 1.008 166 K CB 1.049 33.552 32.500 0.005 0.000 1.138 166 K HN 0.119 nan 8.250 nan 0.000 0.619 167 M N 0.866 120.508 119.600 0.070 0.000 2.240 167 M HA 0.221 4.702 4.480 0.001 0.000 0.333 167 M C 0.360 176.684 176.300 0.041 0.000 1.110 167 M CA -0.251 55.113 55.300 0.106 0.000 1.173 167 M CB 0.519 33.255 32.600 0.227 0.000 1.458 167 M HN -0.379 nan 8.290 nan 0.000 0.458 168 V N 2.683 122.609 119.914 0.019 0.000 2.740 168 V HA 0.152 4.273 4.120 0.001 0.000 0.303 168 V C -1.938 174.171 176.094 0.024 0.000 1.054 168 V CA -1.063 61.232 62.300 -0.008 0.000 1.106 168 V CB 0.293 32.086 31.823 -0.050 0.000 0.957 168 V HN 0.744 nan 8.190 nan 0.000 0.486 169 P HA 0.115 nan 4.420 nan 0.000 0.263 169 P C -0.008 177.323 177.300 0.052 0.000 1.195 169 P CA 0.151 63.265 63.100 0.024 0.000 0.762 169 P CB 0.101 31.804 31.700 0.005 0.000 0.799 170 R N 0.509 121.061 120.500 0.086 0.000 3.418 170 R HA -0.140 4.201 4.340 0.001 0.000 0.274 170 R C 0.401 176.794 176.300 0.156 0.000 1.108 170 R CA 1.065 57.236 56.100 0.118 0.000 0.741 170 R CB -3.204 27.143 30.300 0.078 0.000 1.223 170 R HN 0.645 nan 8.270 nan 0.000 0.434 171 T N -4.275 110.409 114.554 0.216 0.000 2.969 171 T HA 0.145 4.496 4.350 0.001 0.000 0.258 171 T C 0.445 175.396 174.700 0.420 0.000 0.962 171 T CA -0.334 61.926 62.100 0.267 0.000 0.903 171 T CB 0.168 69.109 68.868 0.122 0.000 1.177 171 T HN 0.273 nan 8.240 nan 0.000 0.511 172 F N 4.621 124.713 119.950 0.237 0.000 2.629 172 F HA 0.343 4.870 4.527 0.001 0.000 0.369 172 F C 0.706 176.682 175.800 0.294 0.000 1.125 172 F CA 0.144 58.310 58.000 0.277 0.000 1.330 172 F CB 0.505 39.604 39.000 0.165 0.000 1.071 172 F HN 0.418 nan 8.300 nan 0.000 0.595 173 R N 2.220 122.557 120.500 -0.271 0.000 2.752 173 R HA 0.329 4.670 4.340 0.001 0.000 0.277 173 R C -1.615 174.545 176.300 -0.234 0.000 1.024 173 R CA -1.111 54.907 56.100 -0.136 0.000 0.866 173 R CB 0.520 30.789 30.300 -0.052 0.000 1.278 173 R HN 0.443 nan 8.270 nan 0.000 0.473 174 T N 1.364 115.750 114.554 -0.280 0.000 2.884 174 T HA 0.143 4.494 4.350 0.001 0.000 0.298 174 T C 1.750 176.217 174.700 -0.388 0.000 0.998 174 T CA -0.064 61.710 62.100 -0.543 0.000 1.124 174 T CB 1.357 69.991 68.868 -0.391 0.000 0.931 174 T HN 0.528 nan 8.240 nan 0.000 0.531 175 V N 1.564 121.233 119.914 -0.408 0.000 2.277 175 V HA -0.266 3.855 4.120 0.001 0.000 0.253 175 V C 1.949 177.906 176.094 -0.229 0.000 1.067 175 V CA 1.998 64.138 62.300 -0.266 0.000 1.047 175 V CB -0.675 31.020 31.823 -0.214 0.000 0.649 175 V HN 0.796 nan 8.190 nan 0.000 0.447 176 D N 1.084 121.354 120.400 -0.217 0.000 2.104 176 D HA -0.153 4.488 4.640 0.001 0.000 0.194 176 D C 1.763 177.971 176.300 -0.154 0.000 0.994 176 D CA 1.845 55.748 54.000 -0.163 0.000 0.830 176 D CB -0.421 40.295 40.800 -0.141 0.000 0.959 176 D HN 0.595 nan 8.370 nan 0.000 0.452 177 N N 0.987 119.588 118.700 -0.165 0.000 2.449 177 N HA -0.039 4.702 4.740 0.001 0.000 0.191 177 N C 1.828 177.231 175.510 -0.180 0.000 1.161 177 N CA -0.082 52.887 53.050 -0.136 0.000 0.863 177 N CB 0.274 38.701 38.487 -0.100 0.000 0.980 177 N HN 0.154 nan 8.380 nan 0.000 0.458 178 L N 1.557 122.629 121.223 -0.251 0.000 2.051 178 L HA -0.190 4.151 4.340 0.001 0.000 0.214 178 L C 1.232 177.891 176.870 -0.352 0.000 1.076 178 L CA 1.877 56.478 54.840 -0.399 0.000 0.758 178 L CB -0.271 41.550 42.059 -0.397 0.000 0.890 178 L HN 0.049 nan 8.230 nan 0.000 0.433 179 D N -0.438 119.840 120.400 -0.203 0.000 2.349 179 D HA 0.054 4.695 4.640 0.001 0.000 0.224 179 D C 0.839 177.097 176.300 -0.070 0.000 1.029 179 D CA 0.160 54.086 54.000 -0.123 0.000 0.879 179 D CB 0.017 40.764 40.800 -0.089 0.000 0.906 179 D HN 0.313 nan 8.370 nan 0.000 0.528 180 L N 1.622 122.801 121.223 -0.074 0.000 2.467 180 L HA 0.121 4.462 4.340 0.001 0.000 0.270 180 L C -1.817 175.059 176.870 0.010 0.000 1.205 180 L CA -1.456 53.367 54.840 -0.028 0.000 0.828 180 L CB -0.200 41.843 42.059 -0.026 0.000 1.101 180 L HN -0.275 nan 8.230 nan 0.000 0.479 181 P HA 0.025 nan 4.420 nan 0.000 0.267 181 P C -0.469 176.870 177.300 0.066 0.000 1.200 181 P CA -0.145 62.980 63.100 0.041 0.000 0.772 181 P CB 0.367 32.083 31.700 0.027 0.000 0.855 182 L N 1.414 122.684 121.223 0.078 0.000 2.467 182 L HA 0.251 4.591 4.340 0.001 0.000 0.270 182 L C 1.004 177.908 176.870 0.057 0.000 1.205 182 L CA -0.392 54.500 54.840 0.086 0.000 0.828 182 L CB 0.167 42.263 42.059 0.062 0.000 1.101 182 L HN 0.458 nan 8.230 nan 0.000 0.479 183 A N 2.299 125.155 122.820 0.060 0.000 2.386 183 A HA 0.241 4.562 4.320 0.001 0.000 0.248 183 A C 0.214 177.816 177.584 0.031 0.000 1.082 183 A CA -0.511 51.553 52.037 0.045 0.000 0.789 183 A CB 0.182 19.213 19.000 0.051 0.000 1.025 183 A HN 0.814 nan 8.150 nan 0.000 0.490 184 E N 0.507 120.721 120.200 0.023 0.000 2.413 184 E HA 0.404 4.754 4.350 0.001 0.000 0.263 184 E C 0.798 177.405 176.600 0.013 0.000 1.015 184 E CA 0.262 56.671 56.400 0.015 0.000 0.916 184 E CB 0.271 29.979 29.700 0.013 0.000 0.947 184 E HN 1.829 nan 8.360 nan 0.000 0.440 185 G N 2.144 110.948 108.800 0.007 0.000 2.159 185 G HA2 -0.248 3.713 3.960 0.001 0.000 0.227 185 G HA3 -0.248 3.713 3.960 0.001 0.000 0.227 185 G C -0.020 174.880 174.900 -0.001 0.000 0.986 185 G CA -0.112 44.991 45.100 0.003 0.000 0.651 185 G HN 0.680 nan 8.290 nan 0.000 0.523 186 C N 1.623 120.922 119.300 -0.003 0.000 2.358 186 C HA 0.674 5.135 4.460 0.001 0.000 0.342 186 C C -1.074 173.895 174.990 -0.035 0.000 1.234 186 C CA -1.303 57.706 59.018 -0.015 0.000 1.969 186 C CB 0.992 28.729 27.740 -0.005 0.000 2.346 186 C HN 0.439 nan 8.230 nan 0.000 0.525 187 P HA 0.343 nan 4.420 nan 0.000 0.270 187 P C -0.224 177.012 177.300 -0.105 0.000 1.223 187 P CA 0.132 63.184 63.100 -0.079 0.000 0.785 187 P CB 0.402 32.042 31.700 -0.100 0.000 0.923 188 K N 2.264 122.595 120.400 -0.114 0.000 2.174 188 K HA 0.314 4.635 4.320 0.001 0.000 0.275 188 K C 0.209 176.678 176.600 -0.217 0.000 1.015 188 K CA -0.625 55.586 56.287 -0.127 0.000 0.933 188 K CB -0.221 32.225 32.500 -0.090 0.000 1.025 188 K HN 0.480 nan 8.250 nan 0.000 0.463 189 L N 1.190 122.259 121.223 -0.258 0.000 2.482 189 L HA 0.490 4.831 4.340 0.001 0.000 0.273 189 L C 1.133 177.704 176.870 -0.499 0.000 1.228 189 L CA 1.046 55.605 54.840 -0.469 0.000 0.827 189 L CB 0.489 42.281 42.059 -0.446 0.000 1.099 189 L HN 1.191 nan 8.230 nan 0.000 0.494 190 G N 0.678 108.985 108.800 -0.822 0.000 2.459 190 G HA2 -0.039 3.921 3.960 0.001 0.000 0.685 190 G HA3 -0.039 3.921 3.960 0.001 0.000 0.685 190 G C -0.721 174.053 174.900 -0.209 0.000 1.303 190 G CA -0.405 44.444 45.100 -0.419 0.000 0.907 190 G HN 0.788 nan 8.290 nan 0.000 0.632 191 S N 1.014 116.730 115.700 0.027 0.000 2.565 191 S HA 0.597 5.068 4.470 0.001 0.000 0.274 191 S C 0.721 175.321 174.600 -0.000 0.000 1.309 191 S CA -0.715 57.513 58.200 0.046 0.000 1.043 191 S CB 1.131 64.426 63.200 0.157 0.000 0.939 191 S HN 0.769 nan 8.310 nan 0.000 0.504 192 H N 0.000 119.090 119.070 0.033 0.000 2.539 192 H HA 0.000 4.557 4.556 0.002 0.000 0.296 192 H CA 0.000 56.059 56.048 0.019 0.000 1.023 192 H CB 0.000 29.773 29.762 0.018 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496