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 2nvx_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLXXXXXXX XXXXXTRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 S N 1.416 117.127 115.700 0.018 0.000 2.594 2 S HA 0.820 5.290 4.470 0.000 0.000 0.322 2 S C -0.293 174.312 174.600 0.009 0.000 1.085 2 S CA -0.547 57.658 58.200 0.009 0.000 1.116 2 S CB 1.614 64.817 63.200 0.004 0.000 0.979 2 S HN 0.520 nan 8.310 nan 0.000 0.465 3 N N 0.520 119.225 118.700 0.009 0.000 3.227 3 N HA 0.406 5.146 4.740 0.000 0.000 0.241 3 N C -1.388 174.132 175.510 0.016 0.000 1.480 3 N CA -0.379 52.679 53.050 0.015 0.000 0.886 3 N CB 1.165 39.667 38.487 0.024 0.000 1.406 3 N HN 0.369 nan 8.380 nan 0.000 0.514 4 T N 0.944 115.514 114.554 0.026 0.000 2.918 4 T HA 0.491 4.841 4.350 0.000 0.000 0.283 4 T C 1.066 175.802 174.700 0.060 0.000 1.001 4 T CA -0.387 61.733 62.100 0.034 0.000 1.041 4 T CB 0.877 69.765 68.868 0.034 0.000 1.028 4 T HN 0.358 nan 8.240 nan 0.000 0.511 5 L N -0.198 121.075 121.223 0.084 0.000 2.515 5 L HA 0.523 4.863 4.340 0.000 0.000 0.202 5 L C -0.126 176.874 176.870 0.216 0.000 1.056 5 L CA 0.122 55.041 54.840 0.131 0.000 0.847 5 L CB 0.379 42.522 42.059 0.139 0.000 1.131 5 L HN 0.524 nan 8.230 nan 0.000 0.484 6 F N 0.611 120.583 119.950 0.038 0.000 2.608 6 F HA 0.540 5.067 4.527 0.000 0.000 0.309 6 F C -1.964 173.873 175.800 0.063 0.000 1.103 6 F CA -1.096 56.931 58.000 0.045 0.000 0.954 6 F CB 1.812 40.823 39.000 0.018 0.000 1.267 6 F HN -0.103 nan 8.300 nan 0.000 0.444 7 D N 3.826 123.670 120.400 -0.927 0.000 2.764 7 D HA 0.413 5.053 4.640 0.000 0.000 0.227 7 D C -2.060 173.855 176.300 -0.642 0.000 1.347 7 D CA 0.121 53.704 54.000 -0.695 0.000 0.953 7 D CB 1.482 42.151 40.800 -0.219 0.000 1.476 7 D HN 0.685 nan 8.370 nan 0.000 0.585 8 D N 1.813 121.875 120.400 -0.563 0.000 2.643 8 D HA 0.513 5.153 4.640 0.000 0.000 0.283 8 D C -1.153 175.096 176.300 -0.085 0.000 1.242 8 D CA -0.491 53.377 54.000 -0.219 0.000 0.863 8 D CB 1.714 42.469 40.800 -0.074 0.000 1.382 8 D HN 0.344 nan 8.370 nan 0.000 0.444 9 I N 1.549 122.033 120.570 -0.145 0.000 2.412 9 I HA 0.464 4.634 4.170 0.000 0.000 0.296 9 I C -0.751 175.226 176.117 -0.233 0.000 0.987 9 I CA -0.528 60.735 61.300 -0.063 0.000 1.180 9 I CB 1.055 39.032 38.000 -0.039 0.000 1.340 9 I HN 0.197 nan 8.210 nan 0.000 0.455 10 F N 3.236 123.214 119.950 0.046 0.000 2.577 10 F HA 0.520 5.048 4.527 0.000 0.000 0.318 10 F C -0.081 175.746 175.800 0.045 0.000 1.065 10 F CA -0.616 57.416 58.000 0.053 0.000 0.929 10 F CB 1.918 40.951 39.000 0.056 0.000 1.237 10 F HN 0.327 nan 8.300 nan 0.000 0.468 11 Q N 1.742 121.686 119.800 0.239 0.000 2.321 11 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 11 Q C -1.561 174.523 176.000 0.140 0.000 1.032 11 Q CA -0.776 55.117 55.803 0.151 0.000 0.784 11 Q CB 2.180 30.973 28.738 0.091 0.000 1.264 11 Q HN 0.554 nan 8.270 nan 0.000 0.448 12 V N 3.644 123.622 119.914 0.105 0.000 2.540 12 V HA -0.040 4.080 4.120 0.000 0.000 0.297 12 V C 1.106 177.237 176.094 0.061 0.000 1.024 12 V CA 1.108 63.453 62.300 0.075 0.000 1.105 12 V CB 0.837 32.691 31.823 0.052 0.000 0.938 12 V HN 1.026 nan 8.190 nan 0.000 0.482 13 S N 3.352 119.086 115.700 0.057 0.000 2.433 13 S HA 0.168 4.638 4.470 0.000 0.000 0.216 13 S C 0.536 175.156 174.600 0.035 0.000 1.031 13 S CA -0.079 58.149 58.200 0.046 0.000 0.931 13 S CB 0.222 63.452 63.200 0.050 0.000 0.875 13 S HN 0.736 nan 8.310 nan 0.000 0.553 14 E N 0.379 120.598 120.200 0.032 0.000 2.222 14 E HA 0.574 4.924 4.350 0.000 0.000 0.267 14 E C -1.943 174.671 176.600 0.024 0.000 0.884 14 E CA -0.743 55.672 56.400 0.026 0.000 0.764 14 E CB 2.496 32.212 29.700 0.026 0.000 1.169 14 E HN 0.217 nan 8.360 nan 0.000 0.413 15 V N 3.437 123.363 119.914 0.020 0.000 2.435 15 V HA 0.431 4.551 4.120 0.000 0.000 0.290 15 V C -1.414 174.695 176.094 0.024 0.000 1.030 15 V CA -0.257 62.054 62.300 0.019 0.000 0.881 15 V CB 1.783 33.613 31.823 0.012 0.000 0.983 15 V HN 0.758 nan 8.190 nan 0.000 0.445 16 D N 7.111 127.530 120.400 0.033 0.000 2.476 16 D HA 0.537 5.178 4.640 0.000 0.000 0.251 16 D C -2.812 173.525 176.300 0.060 0.000 1.291 16 D CA -1.431 52.593 54.000 0.041 0.000 0.939 16 D CB 2.465 43.291 40.800 0.043 0.000 1.221 16 D HN 0.406 nan 8.370 nan 0.000 0.567 17 P HA 0.292 nan 4.420 nan 0.000 0.219 17 P C 0.345 177.695 177.300 0.083 0.000 1.847 17 P CA -0.482 62.669 63.100 0.086 0.000 1.059 17 P CB 0.597 32.333 31.700 0.061 0.000 1.900 18 G N 2.971 111.836 108.800 0.109 0.000 2.588 18 G HA2 0.024 3.984 3.960 0.000 0.000 0.297 18 G HA3 0.024 3.984 3.960 0.000 0.000 0.297 18 G C 0.588 175.440 174.900 -0.080 0.000 0.874 18 G CA -0.351 44.776 45.100 0.045 0.000 1.607 18 G HN 0.235 nan 8.290 nan 0.000 0.486 19 R N -0.262 120.152 120.500 -0.143 0.000 3.525 19 R HA -0.179 4.161 4.340 0.000 0.000 0.276 19 R C -1.001 174.994 176.300 -0.508 0.000 1.116 19 R CA 0.987 56.905 56.100 -0.304 0.000 0.745 19 R CB -2.402 27.678 30.300 -0.366 0.000 1.185 19 R HN 0.733 nan 8.270 nan 0.000 0.454 20 Y N -1.882 118.422 120.300 0.007 0.000 2.588 20 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 20 Y C 1.277 177.182 175.900 0.008 0.000 1.065 20 Y CA -1.024 57.082 58.100 0.009 0.000 1.038 20 Y CB 1.445 39.913 38.460 0.013 0.000 1.297 20 Y HN -0.243 nan 8.280 nan 0.000 0.467 21 N N 0.154 118.971 118.700 0.195 0.000 2.463 21 N HA 0.063 4.803 4.740 0.000 0.000 0.183 21 N C 0.900 176.458 175.510 0.080 0.000 1.064 21 N CA 0.587 53.698 53.050 0.102 0.000 0.879 21 N CB 0.411 38.940 38.487 0.070 0.000 1.148 21 N HN 0.615 nan 8.380 nan 0.000 0.451 22 K N 0.300 120.748 120.400 0.080 0.000 2.202 22 K HA 0.205 4.525 4.320 0.000 0.000 0.201 22 K C 0.115 176.727 176.600 0.020 0.000 1.051 22 K CA 0.390 56.699 56.287 0.036 0.000 0.977 22 K CB 0.998 33.508 32.500 0.018 0.000 0.792 22 K HN -0.133 nan 8.250 nan 0.000 0.469 23 V N 1.642 121.553 119.914 -0.005 0.000 2.417 23 V HA 0.176 4.296 4.120 0.000 0.000 0.291 23 V C -0.392 175.716 176.094 0.023 0.000 1.024 23 V CA -0.848 61.425 62.300 -0.043 0.000 0.861 23 V CB 1.482 33.177 31.823 -0.214 0.000 0.985 23 V HN 0.198 nan 8.190 nan 0.000 0.436 24 C N 4.877 124.200 119.300 0.038 0.000 2.382 24 C HA 0.564 5.024 4.460 0.000 0.000 0.327 24 C C 0.525 175.540 174.990 0.042 0.000 1.250 24 C CA -0.853 58.197 59.018 0.055 0.000 1.707 24 C CB 1.246 29.012 27.740 0.042 0.000 2.272 24 C HN 0.909 nan 8.230 nan 0.000 0.506 25 R N 2.133 122.667 120.500 0.056 0.000 2.234 25 R HA 0.603 4.943 4.340 0.000 0.000 0.324 25 R C -0.930 175.388 176.300 0.031 0.000 1.054 25 R CA -0.207 55.920 56.100 0.045 0.000 0.912 25 R CB 0.333 30.670 30.300 0.062 0.000 1.030 25 R HN 0.647 nan 8.270 nan 0.000 0.455 26 I N 2.840 123.418 120.570 0.014 0.000 2.433 26 I HA 0.249 4.419 4.170 0.000 0.000 0.292 26 I C -0.904 175.213 176.117 0.000 0.000 1.001 26 I CA -0.540 60.763 61.300 0.005 0.000 1.119 26 I CB 1.931 39.925 38.000 -0.010 0.000 1.289 26 I HN 0.564 nan 8.210 nan 0.000 0.438 27 E N 5.370 125.577 120.200 0.013 0.000 2.129 27 E HA 0.807 5.157 4.350 0.000 0.000 0.268 27 E C -1.449 175.172 176.600 0.034 0.000 0.900 27 E CA -0.482 55.930 56.400 0.019 0.000 0.755 27 E CB 1.323 31.041 29.700 0.030 0.000 1.117 27 E HN 0.655 nan 8.360 nan 0.000 0.410 28 A N 2.700 125.545 122.820 0.041 0.000 2.454 28 A HA 0.898 5.218 4.320 0.000 0.000 0.302 28 A C -1.166 176.551 177.584 0.222 0.000 1.079 28 A CA -0.366 51.737 52.037 0.109 0.000 0.731 28 A CB 1.709 20.751 19.000 0.071 0.000 1.299 28 A HN 0.636 nan 8.150 nan 0.000 0.413 29 A N 0.455 123.437 122.820 0.269 0.000 2.350 29 A HA 0.758 5.078 4.320 0.000 0.000 0.324 29 A C 0.155 177.877 177.584 0.231 0.000 1.118 29 A CA -0.280 51.909 52.037 0.254 0.000 0.783 29 A CB 1.157 20.232 19.000 0.125 0.000 1.236 29 A HN 1.411 nan 8.150 nan 0.000 0.457 30 S N 0.901 116.625 115.700 0.041 0.000 2.523 30 S HA 0.481 4.951 4.470 0.000 0.000 0.275 30 S C 0.397 174.896 174.600 -0.168 0.000 1.281 30 S CA -0.247 57.731 58.200 -0.370 0.000 1.050 30 S CB 0.050 62.984 63.200 -0.443 0.000 0.937 30 S HN 0.763 nan 8.310 nan 0.000 0.492 31 T N 4.460 118.908 114.554 -0.177 0.000 2.910 31 T HA 0.441 4.791 4.350 0.000 0.000 0.293 31 T C 1.137 175.783 174.700 -0.091 0.000 1.015 31 T CA 0.055 62.102 62.100 -0.090 0.000 1.094 31 T CB 0.959 69.791 68.868 -0.060 0.000 0.968 31 T HN 0.934 nan 8.240 nan 0.000 0.521 32 T N 0.179 114.699 114.554 -0.057 0.000 13.332 32 T HA -0.205 4.145 4.350 0.000 0.000 0.417 32 T C 0.277 174.950 174.700 -0.045 0.000 1.456 32 T CA 0.471 62.540 62.100 -0.052 0.000 2.379 32 T CB -1.080 67.750 68.868 -0.063 0.000 2.783 32 T HN 0.642 nan 8.240 nan 0.000 0.576 33 Q N 2.661 122.435 119.800 -0.043 0.000 2.389 33 Q HA 0.379 4.719 4.340 0.000 0.000 0.244 33 Q C -0.231 175.772 176.000 0.004 0.000 1.056 33 Q CA 0.302 56.100 55.803 -0.008 0.000 0.908 33 Q CB 0.801 29.574 28.738 0.058 0.000 1.273 33 Q HN 0.595 nan 8.270 nan 0.000 0.471 34 D N 1.196 121.599 120.400 0.005 0.000 2.336 34 D HA -0.092 4.548 4.640 0.000 0.000 0.229 34 D C 1.118 177.431 176.300 0.023 0.000 1.061 34 D CA 0.463 54.469 54.000 0.011 0.000 0.875 34 D CB 0.390 41.193 40.800 0.005 0.000 0.904 34 D HN 0.538 nan 8.370 nan 0.000 0.525 35 Q N -0.844 118.977 119.800 0.034 0.000 2.194 35 Q HA 0.155 4.495 4.340 0.000 0.000 0.214 35 Q C 0.009 176.037 176.000 0.047 0.000 0.838 35 Q CA -0.221 55.605 55.803 0.038 0.000 0.972 35 Q CB 0.321 29.083 28.738 0.040 0.000 1.131 35 Q HN 0.194 nan 8.270 nan 0.000 0.498 36 C N 1.503 120.840 119.300 0.063 0.000 2.355 36 C HA 0.669 5.129 4.460 0.000 0.000 0.332 36 C C -0.850 174.215 174.990 0.126 0.000 1.255 36 C CA -0.161 58.912 59.018 0.092 0.000 1.792 36 C CB 0.673 28.483 27.740 0.115 0.000 2.300 36 C HN 0.403 nan 8.230 nan 0.000 0.515 37 K N 3.674 124.153 120.400 0.131 0.000 2.435 37 K HA 0.782 5.102 4.320 0.000 0.000 0.251 37 K C -1.722 174.954 176.600 0.127 0.000 0.954 37 K CA -0.705 55.665 56.287 0.138 0.000 0.820 37 K CB 2.129 34.669 32.500 0.067 0.000 1.292 37 K HN 0.520 nan 8.250 nan 0.000 0.436 38 L N 0.716 121.995 121.223 0.092 0.000 2.438 38 L HA 0.487 4.827 4.340 0.000 0.000 0.270 38 L C -1.535 175.303 176.870 -0.052 0.000 0.972 38 L CA 0.135 54.943 54.840 -0.053 0.000 0.831 38 L CB 2.331 44.191 42.059 -0.332 0.000 1.273 38 L HN 0.610 nan 8.230 nan 0.000 0.405 39 T N 6.054 120.579 114.554 -0.050 0.000 2.847 39 T HA 0.730 5.080 4.350 0.000 0.000 0.291 39 T C -1.291 173.406 174.700 -0.006 0.000 0.998 39 T CA -0.265 61.828 62.100 -0.011 0.000 0.967 39 T CB 1.134 70.017 68.868 0.024 0.000 0.954 39 T HN 0.595 nan 8.240 nan 0.000 0.441 40 L N 2.953 124.169 121.223 -0.013 0.000 2.526 40 L HA 0.625 4.965 4.340 0.000 0.000 0.263 40 L C -1.795 175.071 176.870 -0.005 0.000 0.943 40 L CA -0.715 54.123 54.840 -0.003 0.000 0.859 40 L CB 1.938 43.952 42.059 -0.074 0.000 1.313 40 L HN 0.550 nan 8.230 nan 0.000 0.406 41 D N 5.623 126.038 120.400 0.024 0.000 2.313 41 D HA 0.494 5.134 4.640 0.000 0.000 0.239 41 D C -0.358 175.939 176.300 -0.005 0.000 1.142 41 D CA -0.197 53.811 54.000 0.014 0.000 0.847 41 D CB 1.202 42.014 40.800 0.019 0.000 1.082 41 D HN 0.300 nan 8.370 nan 0.000 0.480 42 I N 2.026 122.596 120.570 0.000 0.000 2.441 42 I HA 0.183 4.354 4.170 0.000 0.000 0.295 42 I C 0.345 176.539 176.117 0.128 0.000 0.994 42 I CA -0.885 60.439 61.300 0.040 0.000 1.144 42 I CB 1.423 39.416 38.000 -0.011 0.000 1.314 42 I HN 0.487 nan 8.210 nan 0.000 0.445 43 N N 6.370 125.211 118.700 0.237 0.000 2.543 43 N HA -0.011 4.729 4.740 0.000 0.000 0.289 43 N C -0.495 175.112 175.510 0.163 0.000 1.223 43 N CA 0.105 53.245 53.050 0.151 0.000 1.080 43 N CB 0.225 38.764 38.487 0.086 0.000 1.450 43 N HN 0.276 nan 8.380 nan 0.000 0.501 44 V N 3.782 123.757 119.914 0.101 0.000 2.055 44 V HA 0.100 4.221 4.120 0.000 0.000 0.248 44 V C 1.209 177.322 176.094 0.032 0.000 1.476 44 V CA 0.292 62.629 62.300 0.062 0.000 1.417 44 V CB -0.432 31.406 31.823 0.025 0.000 1.465 44 V HN 0.677 nan 8.190 nan 0.000 0.502 45 E N 1.170 121.392 120.200 0.036 0.000 2.552 45 E HA 0.109 4.459 4.350 0.000 0.000 0.189 45 E C 1.234 177.844 176.600 0.017 0.000 0.970 45 E CA 0.049 56.459 56.400 0.016 0.000 1.571 45 E CB 0.433 30.141 29.700 0.014 0.000 2.223 45 E HN 0.553 nan 8.360 nan 0.000 1.018 46 L N 0.222 121.463 121.223 0.029 0.000 2.316 46 L HA 0.315 4.656 4.340 0.000 0.000 0.207 46 L C 0.230 177.175 176.870 0.125 0.000 1.070 46 L CA 0.546 55.400 54.840 0.023 0.000 0.820 46 L CB 0.562 42.581 42.059 -0.067 0.000 0.992 46 L HN 0.049 nan 8.230 nan 0.000 0.466 47 F N 1.869 121.828 119.950 0.014 0.000 2.577 47 F HA 0.506 5.033 4.527 0.000 0.000 0.344 47 F C -2.696 173.170 175.800 0.111 0.000 1.145 47 F CA -3.008 55.052 58.000 0.100 0.000 0.996 47 F CB 1.079 40.240 39.000 0.267 0.000 1.248 47 F HN -0.253 nan 8.300 nan 0.000 0.447 48 P HA 0.340 nan 4.420 nan 0.000 0.279 48 P C -1.270 175.673 177.300 -0.596 0.000 1.239 48 P CA -0.245 62.625 63.100 -0.383 0.000 0.789 48 P CB 1.649 33.201 31.700 -0.247 0.000 0.933 49 V N 1.970 121.705 119.914 -0.298 0.000 2.487 49 V HA 0.702 4.822 4.120 0.000 0.000 0.298 49 V C 0.397 176.427 176.094 -0.107 0.000 1.028 49 V CA -0.750 61.425 62.300 -0.208 0.000 0.860 49 V CB 1.271 33.044 31.823 -0.084 0.000 0.991 49 V HN 0.742 nan 8.190 nan 0.000 0.427 50 A N 3.409 126.179 122.820 -0.083 0.000 2.420 50 A HA 0.982 5.302 4.320 0.000 0.000 0.291 50 A C 0.363 177.938 177.584 -0.015 0.000 1.228 50 A CA -0.231 51.780 52.037 -0.043 0.000 0.933 50 A CB 0.853 19.828 19.000 -0.041 0.000 1.428 50 A HN 1.370 nan 8.150 nan 0.000 0.493 51 A N -0.838 121.979 122.820 -0.005 0.000 2.401 51 A HA 0.502 4.822 4.320 0.000 0.000 0.259 51 A C 0.321 177.914 177.584 0.014 0.000 1.103 51 A CA 0.058 52.099 52.037 0.007 0.000 0.789 51 A CB -0.370 18.635 19.000 0.008 0.000 1.035 51 A HN 0.980 nan 8.150 nan 0.000 0.491 52 Q N 0.225 120.039 119.800 0.024 0.000 2.463 52 Q HA -0.170 4.170 4.340 0.000 0.000 0.299 52 Q C -1.060 174.961 176.000 0.036 0.000 1.353 52 Q CA 0.901 56.723 55.803 0.032 0.000 0.828 52 Q CB -1.144 27.610 28.738 0.027 0.000 1.157 52 Q HN 0.840 nan 8.270 nan 0.000 0.436 53 D N 0.557 120.982 120.400 0.041 0.000 2.177 53 D HA 0.228 4.868 4.640 0.000 0.000 0.247 53 D C 0.066 176.414 176.300 0.080 0.000 1.063 53 D CA -0.176 53.855 54.000 0.052 0.000 0.867 53 D CB 1.111 41.936 40.800 0.042 0.000 1.168 53 D HN 0.199 nan 8.370 nan 0.000 0.445 54 S N 1.906 117.656 115.700 0.084 0.000 2.465 54 S HA 0.568 5.038 4.470 0.000 0.000 0.279 54 S C -0.047 174.629 174.600 0.126 0.000 1.201 54 S CA -0.803 57.457 58.200 0.099 0.000 1.053 54 S CB 0.376 63.621 63.200 0.075 0.000 0.953 54 S HN 0.304 nan 8.310 nan 0.000 0.488 55 L N 2.773 124.088 121.223 0.153 0.000 2.386 55 L HA 0.509 4.849 4.340 0.000 0.000 0.271 55 L C -0.286 176.687 176.870 0.171 0.000 0.993 55 L CA -0.748 54.187 54.840 0.158 0.000 0.819 55 L CB 2.479 44.624 42.059 0.144 0.000 1.294 55 L HN 0.598 nan 8.230 nan 0.000 0.414 56 T N 1.865 116.497 114.554 0.131 0.000 2.767 56 T HA 0.519 4.869 4.350 0.000 0.000 0.288 56 T C -0.214 174.531 174.700 0.075 0.000 0.963 56 T CA -0.476 61.702 62.100 0.130 0.000 1.019 56 T CB 1.724 70.674 68.868 0.138 0.000 0.923 56 T HN 0.188 nan 8.240 nan 0.000 0.468 57 V N 4.194 124.158 119.914 0.085 0.000 2.444 57 V HA 0.538 4.658 4.120 0.000 0.000 0.294 57 V C 0.100 176.098 176.094 -0.160 0.000 1.022 57 V CA -0.653 61.628 62.300 -0.031 0.000 0.850 57 V CB 1.766 33.614 31.823 0.042 0.000 0.992 57 V HN 1.043 nan 8.190 nan 0.000 0.426 58 T N 5.005 119.396 114.554 -0.272 0.000 2.924 58 T HA 0.633 4.983 4.350 0.000 0.000 0.291 58 T C 0.550 175.146 174.700 -0.172 0.000 1.045 58 T CA -0.511 61.413 62.100 -0.294 0.000 1.015 58 T CB 2.323 70.941 68.868 -0.417 0.000 1.103 58 T HN 0.259 nan 8.240 nan 0.000 0.496 59 I N 0.370 120.906 120.570 -0.057 0.000 4.728 59 I HA 0.550 4.720 4.170 0.000 0.000 0.233 59 I C 1.223 177.348 176.117 0.013 0.000 1.004 59 I CA 0.266 61.582 61.300 0.027 0.000 1.677 59 I CB -1.350 36.745 38.000 0.159 0.000 1.509 59 I HN 0.905 nan 8.210 nan 0.000 0.463 60 A N 0.638 123.477 122.820 0.031 0.000 2.556 60 A HA -0.138 4.182 4.320 0.000 0.000 0.682 60 A C 0.630 178.228 177.584 0.023 0.000 0.218 60 A CA 0.550 52.589 52.037 0.004 0.000 0.079 60 A CB -1.539 17.426 19.000 -0.058 0.000 3.949 60 A HN 0.413 nan 8.150 nan 0.000 0.546 61 S N -0.654 115.036 115.700 -0.016 0.000 2.733 61 S HA 0.367 4.837 4.470 0.000 0.000 0.247 61 S C 1.296 175.872 174.600 -0.040 0.000 1.043 61 S CA 1.073 59.300 58.200 0.045 0.000 1.066 61 S CB 0.140 63.383 63.200 0.070 0.000 1.045 61 S HN 1.975 nan 8.310 nan 0.000 0.586 62 S N 0.394 115.948 115.700 -0.243 0.000 4.207 62 S HA 0.454 4.924 4.470 0.000 0.000 0.177 62 S C 0.325 174.652 174.600 -0.454 0.000 0.981 62 S CA -0.402 57.647 58.200 -0.251 0.000 1.097 62 S CB -0.280 62.874 63.200 -0.077 0.000 1.525 62 S HN 0.207 nan 8.310 nan 0.000 0.686 77 R N 0.686 121.216 120.500 0.051 0.000 1.024 77 R HA -0.080 4.261 4.340 0.000 0.000 0.429 77 R C 0.232 176.567 176.300 0.059 0.000 1.365 77 R CA 0.483 56.611 56.100 0.046 0.000 1.302 77 R CB -0.654 29.671 30.300 0.042 0.000 3.631 77 R HN 0.940 nan 8.270 nan 0.000 0.508 78 S N 2.095 117.825 115.700 0.051 0.000 2.546 78 S HA 0.038 4.508 4.470 0.000 0.000 0.290 78 S C 0.016 174.682 174.600 0.110 0.000 1.290 78 S CA -0.392 57.853 58.200 0.075 0.000 1.069 78 S CB 0.476 63.705 63.200 0.048 0.000 0.846 78 S HN 0.477 nan 8.310 nan 0.000 0.495 79 W N 5.891 127.167 121.300 -0.039 0.000 2.774 79 W HA 0.220 4.880 4.660 -0.000 0.000 0.353 79 W C 0.450 176.956 176.519 -0.021 0.000 1.373 79 W CA -0.702 56.621 57.345 -0.037 0.000 1.432 79 W CB -0.068 29.356 29.460 -0.060 0.000 1.545 79 W HN 0.684 nan 8.180 nan 0.000 0.531 80 R N 7.265 127.517 120.500 -0.413 0.000 2.442 80 R HA 0.109 4.449 4.340 0.000 0.000 0.291 80 R C -1.437 174.326 176.300 -0.895 0.000 1.069 80 R CA -1.175 54.648 56.100 -0.462 0.000 1.022 80 R CB -0.047 30.078 30.300 -0.292 0.000 0.976 80 R HN 0.307 nan 8.270 nan 0.000 0.443 81 P HA -0.042 nan 4.420 nan 0.000 0.323 81 P C -1.754 175.262 177.300 -0.472 0.000 1.374 81 P CA -0.462 62.260 63.100 -0.631 0.000 0.798 81 P CB -0.454 31.091 31.700 -0.258 0.000 1.763 82 P HA -0.153 nan 4.420 nan 0.000 0.248 82 P C 0.369 177.589 177.300 -0.134 0.000 1.331 82 P CA 0.618 63.629 63.100 -0.148 0.000 0.699 82 P CB -0.257 31.397 31.700 -0.076 0.000 1.196 83 Q N -3.279 116.470 119.800 -0.085 0.000 2.258 83 Q HA -0.242 4.098 4.340 0.000 0.000 0.167 83 Q C 1.385 177.353 176.000 -0.054 0.000 0.586 83 Q CA 1.447 57.210 55.803 -0.067 0.000 1.398 83 Q CB -2.500 26.192 28.738 -0.077 0.000 1.415 83 Q HN 0.604 nan 8.270 nan 0.000 0.903 84 A N 0.237 123.023 122.820 -0.057 0.000 2.248 84 A HA 0.207 4.528 4.320 0.000 0.000 0.210 84 A C 1.991 179.565 177.584 -0.018 0.000 1.174 84 A CA 1.485 53.501 52.037 -0.035 0.000 0.750 84 A CB -0.566 18.418 19.000 -0.028 0.000 0.780 84 A HN 0.534 nan 8.150 nan 0.000 0.478 85 G N -0.656 108.132 108.800 -0.019 0.000 2.470 85 G HA2 -0.133 3.828 3.960 0.000 0.000 0.220 85 G HA3 -0.133 3.828 3.960 0.000 0.000 0.220 85 G C 0.598 175.491 174.900 -0.013 0.000 1.121 85 G CA 1.176 46.268 45.100 -0.012 0.000 0.766 85 G HN 0.484 nan 8.290 nan 0.000 0.553 86 D N -1.256 119.133 120.400 -0.017 0.000 2.623 86 D HA 0.305 4.945 4.640 0.000 0.000 0.252 86 D C 0.669 176.959 176.300 -0.017 0.000 1.294 86 D CA -0.261 53.729 54.000 -0.016 0.000 0.824 86 D CB 0.643 41.432 40.800 -0.018 0.000 1.070 86 D HN 0.092 nan 8.370 nan 0.000 0.487 87 R N -0.357 120.133 120.500 -0.016 0.000 2.888 87 R HA 0.556 4.896 4.340 0.000 0.000 0.266 87 R C -0.557 175.739 176.300 -0.006 0.000 1.020 87 R CA -0.820 55.271 56.100 -0.015 0.000 0.963 87 R CB 1.810 32.096 30.300 -0.023 0.000 1.197 87 R HN 0.057 nan 8.270 nan 0.000 0.481 88 S N 1.907 117.605 115.700 -0.004 0.000 2.452 88 S HA 0.538 5.008 4.470 0.000 0.000 0.284 88 S C -0.648 173.958 174.600 0.011 0.000 1.171 88 S CA -0.618 57.584 58.200 0.002 0.000 1.064 88 S CB 0.353 63.553 63.200 -0.000 0.000 0.967 88 S HN 0.294 nan 8.310 nan 0.000 0.484 89 L N 2.522 123.758 121.223 0.021 0.000 2.401 89 L HA 0.695 5.035 4.340 0.000 0.000 0.266 89 L C 0.164 177.062 176.870 0.047 0.000 0.991 89 L CA -0.945 53.919 54.840 0.040 0.000 0.818 89 L CB 1.790 43.886 42.059 0.061 0.000 1.321 89 L HN 0.800 nan 8.230 nan 0.000 0.413 90 A N 1.364 124.221 122.820 0.062 0.000 2.981 90 A HA 0.389 4.709 4.320 0.000 0.000 0.280 90 A C -0.057 177.628 177.584 0.169 0.000 1.797 90 A CA -0.001 52.098 52.037 0.103 0.000 1.456 90 A CB -0.975 18.088 19.000 0.105 0.000 1.057 90 A HN 0.691 nan 8.150 nan 0.000 0.602 91 D N 0.457 120.921 120.400 0.106 0.000 2.908 91 D HA 0.056 4.696 4.640 0.000 0.000 0.361 91 D C -0.460 175.844 176.300 0.006 0.000 1.416 91 D CA -0.289 53.776 54.000 0.109 0.000 0.796 91 D CB 0.003 40.857 40.800 0.090 0.000 1.185 91 D HN 0.228 nan 8.370 nan 0.000 0.451 92 D N -0.099 120.225 120.400 -0.127 0.000 2.312 92 D HA -0.040 4.600 4.640 0.000 0.000 0.211 92 D C -0.032 176.076 176.300 -0.320 0.000 0.964 92 D CA 0.627 54.463 54.000 -0.273 0.000 0.877 92 D CB 0.073 40.618 40.800 -0.425 0.000 0.924 92 D HN 0.437 nan 8.370 nan 0.000 0.515 93 Y N 1.209 121.498 120.300 -0.017 0.000 2.304 93 Y HA 0.125 4.676 4.550 0.000 0.000 0.328 93 Y C 1.545 177.422 175.900 -0.039 0.000 1.123 93 Y CA -0.836 57.242 58.100 -0.036 0.000 1.218 93 Y CB 0.861 39.299 38.460 -0.037 0.000 1.207 93 Y HN -0.232 nan 8.280 nan 0.000 0.495 94 D N 1.035 121.474 120.400 0.065 0.000 2.085 94 D HA -0.202 4.438 4.640 0.000 0.000 0.199 94 D C -0.043 176.253 176.300 -0.007 0.000 0.981 94 D CA 1.292 55.292 54.000 -0.000 0.000 0.834 94 D CB -0.382 40.385 40.800 -0.057 0.000 0.992 94 D HN 0.579 nan 8.370 nan 0.000 0.457 95 Y N 1.513 121.672 120.300 -0.236 0.000 2.425 95 Y HA 0.340 4.890 4.550 0.000 0.000 0.347 95 Y C -0.803 174.992 175.900 -0.174 0.000 0.976 95 Y CA -0.634 57.316 58.100 -0.251 0.000 1.190 95 Y CB 0.642 38.815 38.460 -0.478 0.000 1.136 95 Y HN -0.338 nan 8.280 nan 0.000 0.517 96 V N 7.724 127.729 119.914 0.151 0.000 2.555 96 V HA 0.465 4.585 4.120 0.000 0.000 0.302 96 V C -0.262 175.878 176.094 0.077 0.000 1.038 96 V CA -0.762 61.607 62.300 0.115 0.000 0.887 96 V CB 1.786 33.682 31.823 0.122 0.000 0.991 96 V HN 0.821 nan 8.190 nan 0.000 0.434 97 M N 3.859 123.461 119.600 0.004 0.000 2.572 97 M HA 0.494 4.974 4.480 0.000 0.000 0.299 97 M C -1.662 174.651 176.300 0.022 0.000 1.205 97 M CA -0.655 54.601 55.300 -0.074 0.000 0.876 97 M CB 3.020 35.363 32.600 -0.429 0.000 1.728 97 M HN 0.717 nan 8.290 nan 0.000 0.458 98 Y N 0.405 120.675 120.300 -0.050 0.000 2.330 98 Y HA 0.705 5.255 4.550 0.000 0.000 0.336 98 Y C -0.093 175.895 175.900 0.146 0.000 1.036 98 Y CA -0.013 57.983 58.100 -0.173 0.000 1.125 98 Y CB 1.425 39.624 38.460 -0.434 0.000 1.194 98 Y HN 0.729 nan 8.280 nan 0.000 0.469 99 G N 2.255 110.728 108.800 -0.545 0.000 3.140 99 G HA2 0.643 4.603 3.960 0.000 0.000 0.271 99 G HA3 0.643 4.603 3.960 0.000 0.000 0.271 99 G C -1.504 173.000 174.900 -0.660 0.000 1.370 99 G CA -0.978 43.631 45.100 -0.819 0.000 1.014 99 G HN 0.503 nan 8.290 nan 0.000 0.541 100 T N -0.131 114.197 114.554 -0.377 0.000 2.971 100 T HA 0.631 4.981 4.350 0.000 0.000 0.304 100 T C -0.026 174.784 174.700 0.183 0.000 1.038 100 T CA -0.031 62.026 62.100 -0.071 0.000 1.007 100 T CB 1.570 70.422 68.868 -0.025 0.000 1.055 100 T HN 0.984 nan 8.240 nan 0.000 0.451 101 A N 2.127 125.074 122.820 0.212 0.000 2.371 101 A HA 0.701 5.021 4.320 0.000 0.000 0.257 101 A C 0.102 177.715 177.584 0.049 0.000 1.089 101 A CA -0.150 51.869 52.037 -0.029 0.000 0.794 101 A CB 0.089 19.064 19.000 -0.042 0.000 1.029 101 A HN 1.117 nan 8.150 nan 0.000 0.488 102 Y N -0.324 119.804 120.300 -0.286 0.000 2.965 102 Y HA 0.487 5.038 4.550 0.000 0.000 0.242 102 Y C 0.345 176.137 175.900 -0.179 0.000 1.078 102 Y CA -0.546 57.457 58.100 -0.160 0.000 1.288 102 Y CB 0.338 38.724 38.460 -0.124 0.000 1.459 102 Y HN 0.333 nan 8.280 nan 0.000 0.438 103 K N 1.317 121.283 120.400 -0.723 0.000 2.207 103 K HA 0.389 4.709 4.320 0.000 0.000 0.255 103 K C -2.031 174.210 176.600 -0.597 0.000 0.941 103 K CA -0.711 55.336 56.287 -0.400 0.000 0.825 103 K CB 1.721 34.062 32.500 -0.265 0.000 1.119 103 K HN 0.252 nan 8.250 nan 0.000 0.430 104 F N 1.372 121.269 119.950 -0.089 0.000 2.471 104 F HA 0.201 4.728 4.527 0.000 0.000 0.318 104 F C 0.684 176.442 175.800 -0.070 0.000 1.308 104 F CA -0.563 57.364 58.000 -0.122 0.000 1.162 104 F CB 0.864 39.792 39.000 -0.121 0.000 1.383 104 F HN 0.376 nan 8.300 nan 0.000 0.552 105 E N 2.188 122.426 120.200 0.062 0.000 2.217 105 E HA 0.070 4.420 4.350 0.000 0.000 0.279 105 E C -0.172 176.436 176.600 0.013 0.000 1.068 105 E CA -0.149 56.295 56.400 0.073 0.000 0.882 105 E CB 0.647 30.448 29.700 0.168 0.000 1.039 105 E HN 0.401 nan 8.360 nan 0.000 0.418 106 E N 3.421 123.632 120.200 0.019 0.000 2.180 106 E HA 0.074 4.424 4.350 0.000 0.000 0.283 106 E C -0.170 176.429 176.600 -0.001 0.000 1.061 106 E CA -0.296 56.104 56.400 -0.001 0.000 0.861 106 E CB 1.351 31.052 29.700 0.002 0.000 1.056 106 E HN 0.368 nan 8.360 nan 0.000 0.407 107 V N 3.681 123.587 119.914 -0.013 0.000 2.670 107 V HA -0.087 4.033 4.120 0.000 0.000 0.344 107 V C 0.761 176.853 176.094 -0.004 0.000 1.648 107 V CA 0.203 62.499 62.300 -0.006 0.000 1.673 107 V CB -2.200 29.615 31.823 -0.013 0.000 1.382 107 V HN 0.896 nan 8.190 nan 0.000 0.503 108 S N 0.591 116.290 115.700 -0.001 0.000 2.848 108 S HA -0.357 4.113 4.470 0.000 0.000 0.633 108 S C 0.774 175.373 174.600 -0.003 0.000 3.136 108 S CA 1.129 59.328 58.200 -0.001 0.000 3.383 108 S CB -0.779 62.422 63.200 0.001 0.000 0.331 108 S HN 0.823 nan 8.310 nan 0.000 1.769 109 K N -0.127 120.272 120.400 -0.001 0.000 1.931 109 K HA -0.282 4.038 4.320 0.000 0.000 0.126 109 K C -0.096 176.503 176.600 -0.001 0.000 1.372 109 K CA 1.956 58.243 56.287 -0.000 0.000 0.483 109 K CB -1.688 30.812 32.500 0.001 0.000 0.562 109 K HN 1.088 nan 8.250 nan 0.000 0.923 110 D N 0.981 121.381 120.400 0.000 0.000 2.891 110 D HA 0.307 4.947 4.640 0.000 0.000 0.312 110 D C -0.682 175.617 176.300 -0.002 0.000 1.354 110 D CA -0.078 53.923 54.000 0.001 0.000 0.838 110 D CB -0.163 40.641 40.800 0.007 0.000 1.117 110 D HN 0.257 nan 8.370 nan 0.000 0.473 111 L N 0.751 121.969 121.223 -0.010 0.000 2.318 111 L HA 0.504 4.844 4.340 0.000 0.000 0.277 111 L C -0.396 176.451 176.870 -0.038 0.000 1.008 111 L CA -0.708 54.120 54.840 -0.020 0.000 0.846 111 L CB 2.046 44.097 42.059 -0.014 0.000 1.220 111 L HN 0.076 nan 8.230 nan 0.000 0.423 112 I N 2.449 122.984 120.570 -0.059 0.000 2.562 112 I HA 0.824 4.994 4.170 0.000 0.000 0.301 112 I C -0.442 175.589 176.117 -0.144 0.000 1.003 112 I CA -0.421 60.831 61.300 -0.080 0.000 1.127 112 I CB 1.818 39.780 38.000 -0.064 0.000 1.304 112 I HN 0.669 nan 8.210 nan 0.000 0.446 113 A N 6.798 129.502 122.820 -0.192 0.000 2.398 113 A HA 0.684 5.004 4.320 0.000 0.000 0.301 113 A C -1.061 176.208 177.584 -0.525 0.000 1.041 113 A CA -0.530 51.291 52.037 -0.360 0.000 0.711 113 A CB 1.443 20.208 19.000 -0.393 0.000 1.240 113 A HN 0.604 nan 8.150 nan 0.000 0.420 114 V N -0.193 119.332 119.914 -0.648 0.000 2.850 114 V HA 0.849 4.969 4.120 0.000 0.000 0.315 114 V C -1.006 174.407 176.094 -1.135 0.000 1.064 114 V CA -0.909 60.867 62.300 -0.873 0.000 0.979 114 V CB 1.201 32.555 31.823 -0.781 0.000 1.039 114 V HN 0.728 nan 8.190 nan 0.000 0.452 115 Y N 1.612 121.285 120.300 -1.044 0.000 2.391 115 Y HA 0.724 5.274 4.550 0.000 0.000 0.341 115 Y C -0.664 174.627 175.900 -1.015 0.000 0.965 115 Y CA -0.457 57.056 58.100 -0.978 0.000 1.067 115 Y CB 2.195 39.896 38.460 -1.265 0.000 1.199 115 Y HN 0.683 nan 8.280 nan 0.000 0.450 116 Y N 0.484 120.706 120.300 -0.130 0.000 2.536 116 Y HA 0.527 5.077 4.550 0.000 0.000 0.347 116 Y C -0.153 175.689 175.900 -0.097 0.000 1.000 116 Y CA -1.068 56.923 58.100 -0.182 0.000 1.051 116 Y CB 2.503 40.689 38.460 -0.457 0.000 1.259 116 Y HN 0.415 nan 8.280 nan 0.000 0.468 117 S N 2.542 118.174 115.700 -0.114 0.000 2.745 117 S HA 0.423 4.893 4.470 0.000 0.000 0.283 117 S C -1.310 173.080 174.600 -0.349 0.000 1.170 117 S CA -0.630 57.459 58.200 -0.185 0.000 1.119 117 S CB -0.357 62.742 63.200 -0.168 0.000 1.035 117 S HN 0.523 nan 8.310 nan 0.000 0.483 118 F N 3.348 123.309 119.950 0.018 0.000 2.640 118 F HA 0.353 4.880 4.527 0.000 0.000 0.354 118 F C 1.591 177.380 175.800 -0.017 0.000 1.213 118 F CA -0.185 57.806 58.000 -0.015 0.000 1.314 118 F CB -0.001 38.987 39.000 -0.020 0.000 1.679 118 F HN 0.805 nan 8.300 nan 0.000 0.622 119 G N 1.073 109.914 108.800 0.068 0.000 2.352 119 G HA2 0.036 3.996 3.960 0.000 0.000 0.283 119 G HA3 0.036 3.996 3.960 0.000 0.000 0.283 119 G C 1.081 175.989 174.900 0.013 0.000 0.946 119 G CA 0.391 45.504 45.100 0.022 0.000 1.317 119 G HN 1.385 nan 8.290 nan 0.000 0.478 120 G N -0.728 108.065 108.800 -0.012 0.000 2.320 120 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 120 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 120 G C 0.657 175.562 174.900 0.009 0.000 1.033 120 G CA 0.412 45.499 45.100 -0.023 0.000 0.620 120 G HN 1.419 nan 8.290 nan 0.000 0.517 121 L N 1.396 122.663 121.223 0.074 0.000 2.367 121 L HA 0.588 4.928 4.340 0.000 0.000 0.275 121 L C 0.843 177.852 176.870 0.232 0.000 1.129 121 L CA -0.375 54.547 54.840 0.138 0.000 0.839 121 L CB 0.916 43.084 42.059 0.181 0.000 1.133 121 L HN 0.147 nan 8.230 nan 0.000 0.453 122 L N 3.554 124.897 121.223 0.199 0.000 2.331 122 L HA 0.683 5.023 4.340 0.000 0.000 0.268 122 L C -0.245 176.793 176.870 0.280 0.000 1.015 122 L CA -0.504 54.469 54.840 0.221 0.000 0.807 122 L CB 1.913 44.073 42.059 0.169 0.000 1.293 122 L HN 0.605 nan 8.230 nan 0.000 0.451 123 M N 1.299 121.060 119.600 0.269 0.000 2.371 123 M HA 0.471 4.951 4.480 0.000 0.000 0.287 123 M C -1.560 174.789 176.300 0.082 0.000 1.149 123 M CA -0.412 55.020 55.300 0.220 0.000 0.929 123 M CB 2.358 35.191 32.600 0.388 0.000 1.683 123 M HN 0.490 nan 8.290 nan 0.000 0.470 124 R N 3.736 124.229 120.500 -0.011 0.000 2.480 124 R HA 0.743 5.084 4.340 0.000 0.000 0.306 124 R C -2.185 173.997 176.300 -0.197 0.000 0.958 124 R CA -0.663 55.317 56.100 -0.200 0.000 0.861 124 R CB 1.735 31.982 30.300 -0.088 0.000 1.171 124 R HN 0.753 nan 8.270 nan 0.000 0.445 125 L N 2.108 123.152 121.223 -0.298 0.000 2.354 125 L HA 0.534 4.874 4.340 0.000 0.000 0.264 125 L C -1.191 175.538 176.870 -0.235 0.000 1.008 125 L CA -0.421 54.293 54.840 -0.210 0.000 0.819 125 L CB 2.098 44.032 42.059 -0.208 0.000 1.339 125 L HN 0.720 nan 8.230 nan 0.000 0.420 126 E N 1.449 121.564 120.200 -0.142 0.000 2.274 126 E HA 0.637 4.987 4.350 0.000 0.000 0.269 126 E C -0.952 175.593 176.600 -0.092 0.000 0.891 126 E CA -0.079 56.249 56.400 -0.121 0.000 0.784 126 E CB 1.488 31.150 29.700 -0.063 0.000 1.225 126 E HN 0.843 nan 8.360 nan 0.000 0.412 127 G N 2.876 111.604 108.800 -0.119 0.000 2.619 127 G HA2 0.110 4.070 3.960 0.000 0.000 0.146 127 G HA3 0.110 4.070 3.960 0.000 0.000 0.146 127 G C -0.284 174.585 174.900 -0.051 0.000 1.192 127 G CA 0.201 45.257 45.100 -0.075 0.000 1.063 127 G HN 0.469 nan 8.290 nan 0.000 0.538 128 N N -2.608 116.071 118.700 -0.035 0.000 1.976 128 N HA 0.003 4.743 4.740 0.000 0.000 0.273 128 N C 0.830 176.360 175.510 0.032 0.000 1.228 128 N CA 0.518 53.570 53.050 0.004 0.000 0.762 128 N CB -0.112 38.410 38.487 0.059 0.000 1.535 128 N HN 0.527 nan 8.380 nan 0.000 0.577 129 Y N 0.316 120.602 120.300 -0.024 0.000 2.496 129 Y HA 0.499 5.049 4.550 0.000 0.000 0.313 129 Y C 0.596 176.499 175.900 0.005 0.000 1.184 129 Y CA -0.082 58.018 58.100 0.000 0.000 1.275 129 Y CB -0.090 38.384 38.460 0.024 0.000 1.103 129 Y HN -0.143 nan 8.280 nan 0.000 0.513 130 R N -0.137 120.210 120.500 -0.255 0.000 2.543 130 R HA 0.160 4.500 4.340 0.000 0.000 0.323 130 R C 0.917 177.156 176.300 -0.101 0.000 1.002 130 R CA -0.121 55.840 56.100 -0.232 0.000 1.106 130 R CB 0.049 30.110 30.300 -0.400 0.000 1.280 130 R HN 0.287 nan 8.270 nan 0.000 0.549 131 N N 1.063 119.727 118.700 -0.059 0.000 2.084 131 N HA -0.123 4.617 4.740 0.000 0.000 0.190 131 N C 1.200 176.691 175.510 -0.033 0.000 1.030 131 N CA 1.311 54.335 53.050 -0.044 0.000 0.849 131 N CB 0.099 38.570 38.487 -0.026 0.000 1.012 131 N HN 0.229 nan 8.380 nan 0.000 0.423 132 L N 0.289 121.509 121.223 -0.005 0.000 2.629 132 L HA 0.200 4.540 4.340 0.000 0.000 0.230 132 L C 1.125 178.007 176.870 0.021 0.000 1.151 132 L CA 0.054 54.897 54.840 0.005 0.000 0.924 132 L CB 0.007 42.077 42.059 0.018 0.000 1.137 132 L HN 0.068 nan 8.230 nan 0.000 0.457 133 N N -0.976 117.737 118.700 0.022 0.000 2.486 133 N HA 0.037 4.777 4.740 0.000 0.000 0.242 133 N C 0.352 175.897 175.510 0.059 0.000 1.083 133 N CA 0.213 53.293 53.050 0.050 0.000 0.844 133 N CB 0.591 39.125 38.487 0.079 0.000 1.527 133 N HN 0.077 nan 8.380 nan 0.000 0.462 134 N N 2.173 120.894 118.700 0.034 0.000 2.645 134 N HA 0.223 4.963 4.740 0.000 0.000 0.233 134 N C -0.277 175.295 175.510 0.102 0.000 1.058 134 N CA -0.041 53.056 53.050 0.078 0.000 0.942 134 N CB 0.283 38.787 38.487 0.028 0.000 1.210 134 N HN 0.145 nan 8.380 nan 0.000 0.512 135 L N 2.103 123.394 121.223 0.114 0.000 2.468 135 L HA 0.084 4.424 4.340 0.000 0.000 0.253 135 L C 1.502 178.447 176.870 0.124 0.000 1.237 135 L CA 0.197 55.080 54.840 0.071 0.000 0.823 135 L CB 0.542 42.646 42.059 0.075 0.000 1.124 135 L HN 0.310 nan 8.230 nan 0.000 0.504 136 K N 0.362 120.757 120.400 -0.009 0.000 2.596 136 K HA 0.127 4.447 4.320 0.000 0.000 0.211 136 K C -0.219 176.487 176.600 0.177 0.000 1.046 136 K CA -0.047 56.248 56.287 0.013 0.000 1.202 136 K CB 0.232 32.560 32.500 -0.286 0.000 0.925 136 K HN 0.392 nan 8.250 nan 0.000 0.486 137 Q N 0.894 120.805 119.800 0.186 0.000 2.222 137 Q HA 0.072 4.413 4.340 0.000 0.000 0.252 137 Q C 0.722 176.811 176.000 0.148 0.000 0.926 137 Q CA -0.374 55.513 55.803 0.141 0.000 0.899 137 Q CB 1.237 30.044 28.738 0.115 0.000 1.250 137 Q HN 0.080 nan 8.270 nan 0.000 0.441 138 E N 1.512 121.783 120.200 0.118 0.000 2.097 138 E HA -0.154 4.196 4.350 0.000 0.000 0.196 138 E C -0.234 176.388 176.600 0.038 0.000 1.000 138 E CA 1.004 57.462 56.400 0.097 0.000 0.804 138 E CB 0.044 29.817 29.700 0.121 0.000 0.740 138 E HN 0.547 nan 8.360 nan 0.000 0.454 139 N N 0.060 118.812 118.700 0.086 0.000 2.412 139 N HA 0.168 4.908 4.740 0.000 0.000 0.254 139 N C -0.678 174.804 175.510 -0.047 0.000 1.232 139 N CA 0.733 53.822 53.050 0.063 0.000 0.880 139 N CB 0.903 39.504 38.487 0.191 0.000 1.076 139 N HN 0.083 nan 8.380 nan 0.000 0.458 140 A N 1.935 124.614 122.820 -0.235 0.000 1.897 140 A HA 0.205 4.525 4.320 0.000 0.000 0.285 140 A C -1.345 176.044 177.584 -0.326 0.000 1.261 140 A CA -0.716 51.159 52.037 -0.270 0.000 0.936 140 A CB -0.751 17.970 19.000 -0.467 0.000 1.240 140 A HN 0.446 nan 8.150 nan 0.000 0.434 141 Y N 0.113 120.285 120.300 -0.214 0.000 2.260 141 Y HA 0.677 5.227 4.550 0.000 0.000 0.339 141 Y C 0.424 176.279 175.900 -0.075 0.000 1.317 141 Y CA -0.420 57.634 58.100 -0.076 0.000 1.514 141 Y CB 0.859 39.326 38.460 0.012 0.000 1.382 141 Y HN 0.653 nan 8.280 nan 0.000 0.581 142 L N 1.718 122.986 121.223 0.075 0.000 2.528 142 L HA 0.500 4.840 4.340 0.000 0.000 0.267 142 L C -2.046 174.719 176.870 -0.175 0.000 0.961 142 L CA -0.263 54.515 54.840 -0.103 0.000 0.866 142 L CB 1.000 42.897 42.059 -0.270 0.000 1.248 142 L HN 0.417 nan 8.230 nan 0.000 0.404 143 L N 6.061 127.113 121.223 -0.286 0.000 2.333 143 L HA 0.653 4.993 4.340 0.000 0.000 0.280 143 L C -0.630 175.964 176.870 -0.460 0.000 1.004 143 L CA -0.223 54.353 54.840 -0.438 0.000 0.820 143 L CB 1.705 43.216 42.059 -0.914 0.000 1.247 143 L HN 0.389 nan 8.230 nan 0.000 0.416 144 I N 3.240 123.647 120.570 -0.271 0.000 2.533 144 I HA 0.568 4.738 4.170 0.000 0.000 0.290 144 I C -0.505 175.568 176.117 -0.074 0.000 1.056 144 I CA -0.747 60.426 61.300 -0.212 0.000 1.057 144 I CB 2.209 39.976 38.000 -0.388 0.000 1.240 144 I HN 0.704 nan 8.210 nan 0.000 0.423 145 R N 5.085 125.628 120.500 0.072 0.000 2.740 145 R HA 0.831 5.171 4.340 0.000 0.000 0.282 145 R C -0.509 175.817 176.300 0.043 0.000 0.969 145 R CA -0.725 55.422 56.100 0.080 0.000 0.918 145 R CB 1.603 32.012 30.300 0.182 0.000 1.175 145 R HN 0.579 nan 8.270 nan 0.000 0.464 146 R N 0.000 120.530 120.500 0.050 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.190 56.100 0.151 0.000 0.921 146 R CB 0.000 30.356 30.300 0.093 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535