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 3i4n_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLNLEXXXX 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 S N 2.890 118.600 115.700 0.015 0.000 2.354 2 S HA 0.552 5.022 4.470 0.000 0.000 0.306 2 S C -1.809 172.801 174.600 0.016 0.000 0.900 2 S CA -0.999 57.206 58.200 0.010 0.000 0.921 2 S CB 0.675 63.871 63.200 -0.006 0.000 1.209 2 S HN 0.718 nan 8.310 nan 0.000 0.433 3 N N 0.930 119.647 118.700 0.028 0.000 2.591 3 N HA 0.546 5.286 4.740 0.000 0.000 0.263 3 N C -0.794 174.746 175.510 0.051 0.000 1.308 3 N CA -0.556 52.516 53.050 0.037 0.000 0.837 3 N CB 2.126 40.639 38.487 0.043 0.000 1.548 3 N HN 0.632 nan 8.380 nan 0.000 0.493 4 T N 0.762 115.349 114.554 0.056 0.000 2.766 4 T HA 0.377 4.727 4.350 0.000 0.000 0.295 4 T C 1.304 176.063 174.700 0.098 0.000 1.024 4 T CA -0.005 62.140 62.100 0.075 0.000 1.018 4 T CB 0.539 69.451 68.868 0.073 0.000 1.002 4 T HN 0.335 nan 8.240 nan 0.000 0.532 5 L N 0.028 121.332 121.223 0.135 0.000 3.520 5 L HA 0.503 4.843 4.340 0.000 0.000 0.323 5 L C -0.691 176.349 176.870 0.283 0.000 1.246 5 L CA -0.103 54.840 54.840 0.172 0.000 1.085 5 L CB 0.561 42.717 42.059 0.161 0.000 1.477 5 L HN 0.545 nan 8.230 nan 0.000 0.624 6 F N 0.237 120.228 119.950 0.067 0.000 2.689 6 F HA 0.404 4.931 4.527 0.000 0.000 0.314 6 F C -2.248 173.610 175.800 0.097 0.000 1.068 6 F CA -0.898 57.153 58.000 0.084 0.000 1.023 6 F CB 1.131 40.162 39.000 0.052 0.000 1.264 6 F HN -0.186 nan 8.300 nan 0.000 0.474 7 D N 4.153 124.103 120.400 -0.749 0.000 2.966 7 D HA 0.459 5.099 4.640 0.000 0.000 0.222 7 D C -2.080 173.891 176.300 -0.550 0.000 1.292 7 D CA 0.125 53.868 54.000 -0.427 0.000 0.907 7 D CB 2.365 43.081 40.800 -0.140 0.000 1.621 7 D HN 0.719 nan 8.370 nan 0.000 0.557 8 D N 2.012 122.263 120.400 -0.249 0.000 2.722 8 D HA 0.341 4.981 4.640 0.000 0.000 0.231 8 D C -1.192 175.179 176.300 0.118 0.000 1.218 8 D CA -0.396 53.518 54.000 -0.142 0.000 0.753 8 D CB 1.358 42.002 40.800 -0.260 0.000 1.471 8 D HN 0.258 nan 8.370 nan 0.000 0.455 9 I N 3.004 123.576 120.570 0.005 0.000 2.392 9 I HA 0.491 4.661 4.170 0.000 0.000 0.295 9 I C -0.420 175.732 176.117 0.058 0.000 0.985 9 I CA -0.578 60.817 61.300 0.158 0.000 1.221 9 I CB 0.781 38.834 38.000 0.088 0.000 1.366 9 I HN 0.237 nan 8.210 nan 0.000 0.467 10 F N 2.699 122.693 119.950 0.073 0.000 2.671 10 F HA 0.586 5.113 4.527 0.000 0.000 0.373 10 F C 0.046 175.882 175.800 0.059 0.000 1.122 10 F CA -0.904 57.136 58.000 0.066 0.000 1.082 10 F CB 0.914 39.955 39.000 0.069 0.000 1.399 10 F HN 0.310 nan 8.300 nan 0.000 0.509 11 Q N 0.481 120.445 119.800 0.273 0.000 2.285 11 Q HA 0.496 4.836 4.340 0.000 0.000 0.269 11 Q C -1.747 174.335 176.000 0.138 0.000 1.030 11 Q CA -0.689 55.211 55.803 0.161 0.000 0.788 11 Q CB 2.133 30.933 28.738 0.102 0.000 1.266 11 Q HN 0.497 nan 8.270 nan 0.000 0.438 12 V N 4.041 124.020 119.914 0.108 0.000 2.442 12 V HA -0.102 4.018 4.120 0.000 0.000 0.272 12 V C 1.534 177.663 176.094 0.060 0.000 0.989 12 V CA 1.214 63.561 62.300 0.078 0.000 1.123 12 V CB -0.138 31.724 31.823 0.064 0.000 1.008 12 V HN 0.967 nan 8.190 nan 0.000 0.469 13 S N 3.017 118.751 115.700 0.057 0.000 2.368 13 S HA -0.097 4.373 4.470 0.000 0.000 0.225 13 S C 0.638 175.257 174.600 0.032 0.000 1.030 13 S CA 1.161 59.387 58.200 0.043 0.000 0.999 13 S CB 0.143 63.367 63.200 0.039 0.000 0.844 13 S HN 0.919 nan 8.310 nan 0.000 0.459 14 E N -1.075 119.142 120.200 0.029 0.000 2.412 14 E HA 0.327 4.677 4.350 0.000 0.000 0.283 14 E C -2.151 174.462 176.600 0.021 0.000 1.160 14 E CA -0.555 55.858 56.400 0.023 0.000 0.918 14 E CB 1.146 30.856 29.700 0.017 0.000 1.194 14 E HN 0.101 nan 8.360 nan 0.000 0.428 15 V N 2.110 122.036 119.914 0.020 0.000 2.630 15 V HA 0.522 4.642 4.120 0.000 0.000 0.305 15 V C -0.459 175.645 176.094 0.018 0.000 1.046 15 V CA -0.441 61.873 62.300 0.023 0.000 0.934 15 V CB 1.678 33.518 31.823 0.028 0.000 1.003 15 V HN 0.699 nan 8.190 nan 0.000 0.451 16 D N 3.874 124.285 120.400 0.018 0.000 2.787 16 D HA 0.535 5.175 4.640 0.000 0.000 0.246 16 D C -2.604 173.705 176.300 0.015 0.000 1.150 16 D CA -1.649 52.356 54.000 0.008 0.000 0.864 16 D CB 3.065 43.861 40.800 -0.007 0.000 1.481 16 D HN 0.326 nan 8.370 nan 0.000 0.509 17 P HA 0.270 nan 4.420 nan 0.000 0.253 17 P C 0.352 177.641 177.300 -0.019 0.000 1.863 17 P CA -0.388 62.731 63.100 0.032 0.000 1.145 17 P CB 0.390 32.116 31.700 0.043 0.000 1.666 18 G N 2.381 111.120 108.800 -0.102 0.000 2.279 18 G HA2 -0.168 3.792 3.960 0.000 0.000 0.285 18 G HA3 -0.168 3.792 3.960 0.000 0.000 0.285 18 G C 0.820 175.557 174.900 -0.272 0.000 0.910 18 G CA -0.143 44.844 45.100 -0.189 0.000 1.477 18 G HN 0.234 nan 8.290 nan 0.000 0.385 19 R N 0.148 120.588 120.500 -0.100 0.000 3.847 19 R HA -0.199 4.141 4.340 0.000 0.000 0.304 19 R C -0.564 175.839 176.300 0.172 0.000 1.203 19 R CA 1.172 57.264 56.100 -0.013 0.000 0.835 19 R CB -2.266 28.005 30.300 -0.048 0.000 1.253 19 R HN 0.785 nan 8.270 nan 0.000 0.516 20 Y N 0.416 120.722 120.300 0.010 0.000 2.712 20 Y HA 0.181 4.731 4.550 0.000 0.000 0.328 20 Y C 1.369 177.276 175.900 0.012 0.000 0.995 20 Y CA -1.040 57.067 58.100 0.011 0.000 1.283 20 Y CB 0.798 39.266 38.460 0.014 0.000 1.092 20 Y HN -0.084 nan 8.280 nan 0.000 0.519 21 N N 2.123 120.913 118.700 0.151 0.000 2.242 21 N HA -0.207 4.533 4.740 0.000 0.000 0.191 21 N C 0.467 176.010 175.510 0.054 0.000 1.005 21 N CA 1.684 54.780 53.050 0.075 0.000 0.877 21 N CB 0.134 38.646 38.487 0.043 0.000 0.983 21 N HN 0.601 nan 8.380 nan 0.000 0.439 22 K N -0.709 119.717 120.400 0.044 0.000 2.609 22 K HA 0.290 4.610 4.320 0.000 0.000 0.195 22 K C -0.926 175.700 176.600 0.043 0.000 1.144 22 K CA -0.025 56.279 56.287 0.029 0.000 1.084 22 K CB 1.762 34.261 32.500 -0.002 0.000 0.877 22 K HN -0.183 nan 8.250 nan 0.000 0.540 23 V N 0.595 120.561 119.914 0.086 0.000 3.012 23 V HA 0.367 4.487 4.120 0.000 0.000 0.307 23 V C -1.163 175.042 176.094 0.186 0.000 1.166 23 V CA -0.902 61.467 62.300 0.115 0.000 0.974 23 V CB 2.353 34.211 31.823 0.057 0.000 1.040 23 V HN 0.158 nan 8.190 nan 0.000 0.428 24 C N 3.016 122.405 119.300 0.147 0.000 2.609 24 C HA 0.597 5.057 4.460 0.000 0.000 0.313 24 C C -0.024 175.019 174.990 0.087 0.000 1.175 24 C CA -0.840 58.250 59.018 0.119 0.000 1.434 24 C CB 1.822 29.614 27.740 0.086 0.000 2.005 24 C HN 0.956 nan 8.230 nan 0.000 0.471 25 R N 2.971 123.511 120.500 0.067 0.000 2.297 25 R HA 0.803 5.143 4.340 0.000 0.000 0.308 25 R C -0.888 175.425 176.300 0.021 0.000 1.029 25 R CA -0.060 56.063 56.100 0.038 0.000 0.929 25 R CB 0.434 30.756 30.300 0.036 0.000 1.046 25 R HN 0.757 nan 8.270 nan 0.000 0.461 26 I N 1.652 122.226 120.570 0.006 0.000 3.322 26 I HA 0.504 4.674 4.170 0.000 0.000 0.313 26 I C -0.707 175.402 176.117 -0.013 0.000 1.129 26 I CA -1.076 60.226 61.300 0.004 0.000 0.963 26 I CB 2.509 40.519 38.000 0.016 0.000 1.273 26 I HN 0.590 nan 8.210 nan 0.000 0.473 27 E N 0.380 120.577 120.200 -0.005 0.000 2.390 27 E HA 0.767 5.117 4.350 0.000 0.000 0.280 27 E C -1.575 175.039 176.600 0.023 0.000 0.992 27 E CA -0.722 55.672 56.400 -0.010 0.000 0.790 27 E CB 2.793 32.492 29.700 -0.001 0.000 1.248 27 E HN 0.729 nan 8.360 nan 0.000 0.447 28 A N 0.687 123.534 122.820 0.046 0.000 2.567 28 A HA 0.952 5.272 4.320 0.000 0.000 0.289 28 A C -1.494 176.229 177.584 0.231 0.000 1.177 28 A CA -0.144 51.976 52.037 0.137 0.000 0.694 28 A CB 1.353 20.465 19.000 0.187 0.000 1.292 28 A HN 0.585 nan 8.150 nan 0.000 0.425 29 A N -0.393 122.577 122.820 0.251 0.000 2.309 29 A HA 0.864 5.184 4.320 0.000 0.000 0.317 29 A C 0.142 177.821 177.584 0.157 0.000 1.134 29 A CA 0.002 52.159 52.037 0.200 0.000 0.866 29 A CB 1.062 20.116 19.000 0.089 0.000 1.329 29 A HN 1.714 nan 8.150 nan 0.000 0.477 30 S N -1.155 114.504 115.700 -0.069 0.000 2.509 30 S HA 0.460 4.930 4.470 0.000 0.000 0.297 30 S C 0.201 174.672 174.600 -0.215 0.000 1.118 30 S CA -0.282 57.672 58.200 -0.410 0.000 1.074 30 S CB 0.782 63.726 63.200 -0.426 0.000 1.038 30 S HN 0.601 nan 8.310 nan 0.000 0.498 31 T N 4.368 118.778 114.554 -0.240 0.000 3.393 31 T HA 0.250 4.600 4.350 0.000 0.000 0.248 31 T C 0.266 174.903 174.700 -0.105 0.000 0.992 31 T CA 0.058 62.085 62.100 -0.121 0.000 0.929 31 T CB -0.394 68.420 68.868 -0.090 0.000 1.065 31 T HN 0.639 nan 8.240 nan 0.000 0.597 32 T N -0.216 114.278 114.554 -0.100 0.000 2.567 32 T HA 0.233 4.583 4.350 0.000 0.000 0.200 32 T C -0.370 174.334 174.700 0.006 0.000 0.771 32 T CA -0.777 61.298 62.100 -0.041 0.000 1.389 32 T CB 0.379 69.240 68.868 -0.012 0.000 1.847 32 T HN 0.162 nan 8.240 nan 0.000 0.433 33 Q N 1.796 121.653 119.800 0.095 0.000 2.269 33 Q HA -0.068 4.272 4.340 0.000 0.000 0.300 33 Q C -0.476 175.544 176.000 0.033 0.000 1.070 33 Q CA 0.494 56.361 55.803 0.106 0.000 0.957 33 Q CB 0.189 29.058 28.738 0.219 0.000 1.131 33 Q HN 0.385 nan 8.270 nan 0.000 0.377 34 D N 3.649 124.062 120.400 0.022 0.000 2.352 34 D HA -0.009 4.631 4.640 0.000 0.000 0.236 34 D C 0.185 176.492 176.300 0.011 0.000 1.148 34 D CA 0.532 54.538 54.000 0.009 0.000 0.844 34 D CB 0.484 41.289 40.800 0.008 0.000 0.933 34 D HN 0.602 nan 8.370 nan 0.000 0.507 35 Q N -0.835 118.971 119.800 0.010 0.000 2.245 35 Q HA 0.109 4.449 4.340 0.000 0.000 0.236 35 Q C 0.799 176.791 176.000 -0.013 0.000 0.842 35 Q CA -0.053 55.749 55.803 -0.003 0.000 0.945 35 Q CB 1.161 29.895 28.738 -0.007 0.000 1.122 35 Q HN 0.093 nan 8.270 nan 0.000 0.506 36 C N 3.646 122.943 119.300 -0.005 0.000 2.365 36 C HA 0.253 4.713 4.460 0.000 0.000 0.412 36 C C 0.180 175.248 174.990 0.129 0.000 1.023 36 C CA -0.485 58.544 59.018 0.018 0.000 1.287 36 C CB -1.541 26.200 27.740 0.003 0.000 1.675 36 C HN 0.174 nan 8.230 nan 0.000 0.520 37 K N 3.055 123.504 120.400 0.083 0.000 2.090 37 K HA 0.713 5.033 4.320 0.000 0.000 0.250 37 K C -0.711 175.946 176.600 0.095 0.000 1.004 37 K CA -0.605 55.744 56.287 0.104 0.000 0.919 37 K CB 1.105 33.619 32.500 0.024 0.000 1.045 37 K HN 0.465 nan 8.250 nan 0.000 0.471 38 L N -0.042 121.206 121.223 0.042 0.000 2.472 38 L HA 0.427 4.767 4.340 0.000 0.000 0.260 38 L C -1.508 175.289 176.870 -0.122 0.000 0.963 38 L CA 0.054 54.820 54.840 -0.124 0.000 0.829 38 L CB 2.622 44.428 42.059 -0.421 0.000 1.348 38 L HN 0.649 nan 8.230 nan 0.000 0.408 39 T N 4.709 119.181 114.554 -0.137 0.000 2.886 39 T HA 0.822 5.172 4.350 0.000 0.000 0.292 39 T C -1.641 173.004 174.700 -0.091 0.000 1.012 39 T CA -0.374 61.675 62.100 -0.085 0.000 0.982 39 T CB 1.547 70.389 68.868 -0.044 0.000 1.018 39 T HN 0.646 nan 8.240 nan 0.000 0.451 40 L N 2.812 123.987 121.223 -0.081 0.000 2.751 40 L HA 0.374 4.714 4.340 0.000 0.000 0.261 40 L C -0.960 175.855 176.870 -0.091 0.000 0.927 40 L CA -0.458 54.316 54.840 -0.109 0.000 0.968 40 L CB 1.514 43.447 42.059 -0.210 0.000 1.432 40 L HN 0.573 nan 8.230 nan 0.000 0.439 41 D N 3.797 124.158 120.400 -0.066 0.000 2.274 41 D HA 0.490 5.130 4.640 0.000 0.000 0.256 41 D C -0.291 175.963 176.300 -0.077 0.000 1.274 41 D CA 0.419 54.406 54.000 -0.021 0.000 0.998 41 D CB 0.873 41.688 40.800 0.024 0.000 1.139 41 D HN 0.554 nan 8.370 nan 0.000 0.540 42 I N 0.420 120.989 120.570 -0.001 0.000 2.696 42 I HA -0.108 4.062 4.170 0.000 0.000 0.287 42 I C -0.858 175.379 176.117 0.199 0.000 1.702 42 I CA -0.485 60.849 61.300 0.056 0.000 1.070 42 I CB 1.520 39.573 38.000 0.088 0.000 1.569 42 I HN 0.207 nan 8.210 nan 0.000 0.455 43 N N 6.753 125.638 118.700 0.307 0.000 2.400 43 N HA 0.057 4.797 4.740 0.000 0.000 0.278 43 N C 0.261 175.896 175.510 0.209 0.000 1.247 43 N CA 0.257 53.432 53.050 0.208 0.000 0.970 43 N CB 0.916 39.503 38.487 0.166 0.000 1.312 43 N HN 0.409 nan 8.380 nan 0.000 0.488 44 V N 3.133 123.142 119.914 0.157 0.000 3.544 44 V HA 0.003 4.123 4.120 0.000 0.000 0.304 44 V C 1.715 177.845 176.094 0.059 0.000 1.256 44 V CA 0.547 62.921 62.300 0.124 0.000 1.232 44 V CB -0.895 30.984 31.823 0.092 0.000 1.065 44 V HN 0.679 nan 8.190 nan 0.000 0.423 45 E N -0.119 120.109 120.200 0.047 0.000 2.447 45 E HA 0.165 4.515 4.350 0.000 0.000 0.204 45 E C 1.523 178.122 176.600 -0.002 0.000 0.977 45 E CA 0.101 56.510 56.400 0.016 0.000 0.950 45 E CB 0.445 30.151 29.700 0.010 0.000 0.975 45 E HN 0.597 nan 8.360 nan 0.000 0.496 46 L N 0.208 121.422 121.223 -0.014 0.000 2.858 46 L HA 0.334 4.674 4.340 0.000 0.000 0.251 46 L C -0.427 176.441 176.870 -0.004 0.000 1.149 46 L CA -0.147 54.654 54.840 -0.065 0.000 0.955 46 L CB 0.914 42.861 42.059 -0.186 0.000 1.289 46 L HN 0.051 nan 8.230 nan 0.000 0.542 47 F N 1.003 120.868 119.950 -0.140 0.000 3.613 47 F HA 0.350 4.877 4.527 0.000 0.000 0.422 47 F C -2.800 173.013 175.800 0.021 0.000 1.068 47 F CA -1.391 56.564 58.000 -0.075 0.000 1.450 47 F CB 0.541 39.463 39.000 -0.130 0.000 2.555 47 F HN -0.204 nan 8.300 nan 0.000 0.763 48 P HA 0.258 nan 4.420 nan 0.000 0.270 48 P C -1.153 175.939 177.300 -0.348 0.000 1.221 48 P CA 0.016 62.990 63.100 -0.210 0.000 0.788 48 P CB 0.865 32.464 31.700 -0.169 0.000 0.904 49 V N 0.223 120.044 119.914 -0.154 0.000 2.752 49 V HA 0.618 4.738 4.120 0.000 0.000 0.302 49 V C -0.253 175.812 176.094 -0.048 0.000 1.133 49 V CA -0.717 61.517 62.300 -0.110 0.000 0.919 49 V CB 1.798 33.630 31.823 0.016 0.000 1.026 49 V HN 0.717 nan 8.190 nan 0.000 0.429 50 A N 3.014 125.808 122.820 -0.044 0.000 2.322 50 A HA 0.971 5.291 4.320 0.000 0.000 0.327 50 A C 0.342 177.928 177.584 0.004 0.000 1.134 50 A CA -0.191 51.835 52.037 -0.019 0.000 0.831 50 A CB 1.393 20.377 19.000 -0.026 0.000 1.288 50 A HN 1.723 nan 8.150 nan 0.000 0.472 51 A N 0.948 123.773 122.820 0.009 0.000 2.548 51 A HA 0.446 4.766 4.320 0.000 0.000 0.247 51 A C 0.302 177.901 177.584 0.024 0.000 1.067 51 A CA 0.604 52.652 52.037 0.018 0.000 0.757 51 A CB -0.765 18.244 19.000 0.015 0.000 0.996 51 A HN 1.124 nan 8.150 nan 0.000 0.504 52 Q N 1.224 121.046 119.800 0.037 0.000 2.541 52 Q HA -0.115 4.225 4.340 0.000 0.000 0.257 52 Q C -1.251 174.778 176.000 0.049 0.000 1.359 52 Q CA 1.017 56.847 55.803 0.045 0.000 0.725 52 Q CB -0.658 28.102 28.738 0.035 0.000 0.833 52 Q HN 0.864 nan 8.270 nan 0.000 0.310 53 D N 0.873 121.315 120.400 0.070 0.000 2.803 53 D HA 0.186 4.826 4.640 0.000 0.000 0.218 53 D C -0.544 175.823 176.300 0.111 0.000 1.245 53 D CA -0.343 53.704 54.000 0.078 0.000 0.821 53 D CB 1.588 42.432 40.800 0.074 0.000 1.626 53 D HN 0.371 nan 8.370 nan 0.000 0.487 54 S N 1.591 117.355 115.700 0.106 0.000 2.439 54 S HA 0.611 5.081 4.470 0.000 0.000 0.282 54 S C -0.245 174.450 174.600 0.158 0.000 1.170 54 S CA -0.535 57.740 58.200 0.125 0.000 1.054 54 S CB 0.151 63.404 63.200 0.089 0.000 0.956 54 S HN 0.335 nan 8.310 nan 0.000 0.490 55 L N 3.400 124.744 121.223 0.201 0.000 2.406 55 L HA 0.391 4.731 4.340 0.000 0.000 0.272 55 L C -0.183 176.830 176.870 0.238 0.000 0.980 55 L CA -0.762 54.209 54.840 0.219 0.000 0.831 55 L CB 2.240 44.436 42.059 0.229 0.000 1.253 55 L HN 0.585 nan 8.230 nan 0.000 0.406 56 T N 2.627 117.312 114.554 0.218 0.000 2.751 56 T HA 0.246 4.596 4.350 0.000 0.000 0.290 56 T C 0.200 175.057 174.700 0.260 0.000 0.919 56 T CA -0.254 61.989 62.100 0.239 0.000 1.136 56 T CB 0.704 69.695 68.868 0.204 0.000 0.875 56 T HN 0.181 nan 8.240 nan 0.000 0.532 57 V N 5.069 125.153 119.914 0.284 0.000 2.407 57 V HA 0.498 4.618 4.120 0.000 0.000 0.278 57 V C 0.486 176.725 176.094 0.242 0.000 1.037 57 V CA -0.490 61.934 62.300 0.208 0.000 0.900 57 V CB 1.335 33.258 31.823 0.167 0.000 0.983 57 V HN 0.984 nan 8.190 nan 0.000 0.459 58 T N 5.653 120.280 114.554 0.121 0.000 2.896 58 T HA 0.800 5.150 4.350 0.000 0.000 0.297 58 T C -0.697 174.054 174.700 0.085 0.000 1.108 58 T CA -0.484 61.690 62.100 0.122 0.000 1.004 58 T CB 2.019 70.903 68.868 0.027 0.000 1.159 58 T HN 0.422 nan 8.240 nan 0.000 0.499 59 I N 0.619 121.277 120.570 0.146 0.000 2.787 59 I HA 0.731 4.901 4.170 0.000 0.000 0.294 59 I C -1.069 175.124 176.117 0.126 0.000 1.365 59 I CA -0.956 60.406 61.300 0.103 0.000 1.029 59 I CB 2.139 40.153 38.000 0.023 0.000 1.313 59 I HN 0.943 nan 8.210 nan 0.000 0.431 60 A N 2.565 125.466 122.820 0.134 0.000 2.571 60 A HA 0.565 4.885 4.320 0.000 0.000 0.296 60 A C -0.880 176.815 177.584 0.185 0.000 1.005 60 A CA -0.541 51.579 52.037 0.138 0.000 0.682 60 A CB 1.342 20.397 19.000 0.092 0.000 1.292 60 A HN 0.780 nan 8.150 nan 0.000 0.420 61 S N 0.922 116.730 115.700 0.181 0.000 3.170 61 S HA 0.706 5.176 4.470 0.000 0.000 0.257 61 S C -0.070 174.590 174.600 0.099 0.000 1.284 61 S CA 0.244 58.583 58.200 0.231 0.000 0.973 61 S CB 0.049 63.378 63.200 0.215 0.000 1.330 61 S HN 2.083 nan 8.310 nan 0.000 0.493 62 S N 1.757 117.415 115.700 -0.070 0.000 2.643 62 S HA 0.489 4.959 4.470 0.000 0.000 0.266 62 S C -0.025 174.351 174.600 -0.373 0.000 1.130 62 S CA -0.773 57.327 58.200 -0.166 0.000 0.817 62 S CB -0.122 63.040 63.200 -0.064 0.000 1.107 62 S HN 0.546 nan 8.310 nan 0.000 0.471 63 L N 1.597 122.679 121.223 -0.235 0.000 2.296 63 L HA 0.618 4.958 4.340 0.000 0.000 0.219 63 L C 0.260 177.034 176.870 -0.160 0.000 1.196 63 L CA 0.441 55.149 54.840 -0.220 0.000 2.661 63 L CB -0.967 41.021 42.059 -0.120 0.000 2.461 63 L HN 0.683 nan 8.230 nan 0.000 1.064 64 N N -0.295 118.352 118.700 -0.089 0.000 2.607 64 N HA 0.440 5.180 4.740 0.000 0.000 0.271 64 N C -0.021 175.472 175.510 -0.029 0.000 1.142 64 N CA -0.172 52.848 53.050 -0.049 0.000 0.810 64 N CB 2.360 40.825 38.487 -0.036 0.000 1.306 64 N HN 0.675 nan 8.380 nan 0.000 0.536 65 L N -0.992 120.219 121.223 -0.020 0.000 3.447 65 L HA -0.360 3.980 4.340 0.000 0.000 0.337 65 L C 0.786 177.648 176.870 -0.012 0.000 4.145 65 L CA 1.871 56.705 54.840 -0.010 0.000 1.229 65 L CB -1.079 40.977 42.059 -0.006 0.000 3.307 65 L HN 0.437 nan 8.230 nan 0.000 0.751 77 R N -0.529 120.028 120.500 0.094 0.000 4.116 77 R HA -0.044 4.296 4.340 0.000 0.000 0.374 77 R C -0.133 176.241 176.300 0.124 0.000 0.241 77 R CA 0.351 56.504 56.100 0.089 0.000 1.208 77 R CB -1.640 28.702 30.300 0.070 0.000 1.175 77 R HN 0.899 nan 8.270 nan 0.000 0.471 78 S N -1.064 114.704 115.700 0.113 0.000 2.639 78 S HA 0.029 4.499 4.470 0.000 0.000 0.252 78 S C -0.484 174.255 174.600 0.231 0.000 1.413 78 S CA 0.827 59.118 58.200 0.152 0.000 0.974 78 S CB 0.244 63.507 63.200 0.105 0.000 0.899 78 S HN 0.422 nan 8.310 nan 0.000 0.562 79 W N 3.763 125.091 121.300 0.047 0.000 2.483 79 W HA 0.433 5.093 4.660 0.000 0.000 0.291 79 W C -0.330 176.216 176.519 0.044 0.000 0.997 79 W CA -0.837 56.541 57.345 0.056 0.000 1.591 79 W CB 0.174 29.676 29.460 0.069 0.000 1.434 79 W HN 0.535 nan 8.180 nan 0.000 0.420 80 R N 4.805 125.093 120.500 -0.352 0.000 2.587 80 R HA -0.077 4.263 4.340 0.000 0.000 0.268 80 R C -1.546 174.224 176.300 -0.883 0.000 0.978 80 R CA -0.143 55.695 56.100 -0.436 0.000 1.097 80 R CB -0.048 30.071 30.300 -0.302 0.000 0.917 80 R HN 0.381 nan 8.270 nan 0.000 0.414 81 P HA 0.103 nan 4.420 nan 0.000 0.239 81 P C -1.440 175.610 177.300 -0.417 0.000 1.215 81 P CA 0.107 62.861 63.100 -0.578 0.000 0.654 81 P CB -0.733 30.839 31.700 -0.213 0.000 1.146 82 P HA -0.041 nan 4.420 nan 0.000 0.199 82 P C 1.025 178.243 177.300 -0.136 0.000 1.059 82 P CA 0.974 63.994 63.100 -0.133 0.000 0.723 82 P CB -0.516 31.144 31.700 -0.066 0.000 0.680 83 Q N -1.130 118.615 119.800 -0.092 0.000 1.887 83 Q HA -0.313 4.027 4.340 0.000 0.000 0.171 83 Q C 1.764 177.723 176.000 -0.067 0.000 2.939 83 Q CA 1.981 57.737 55.803 -0.078 0.000 0.197 83 Q CB -2.526 26.155 28.738 -0.095 0.000 0.214 83 Q HN 0.468 nan 8.270 nan 0.000 0.365 84 A N 1.069 123.838 122.820 -0.084 0.000 2.309 84 A HA 0.044 4.364 4.320 0.000 0.000 0.210 84 A C 1.844 179.406 177.584 -0.037 0.000 1.216 84 A CA 1.567 53.566 52.037 -0.063 0.000 0.731 84 A CB -1.042 17.913 19.000 -0.075 0.000 0.762 84 A HN 0.660 nan 8.150 nan 0.000 0.497 85 G N 0.712 109.492 108.800 -0.033 0.000 2.475 85 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 85 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 85 G C 0.991 175.883 174.900 -0.014 0.000 1.125 85 G CA 1.443 46.532 45.100 -0.018 0.000 0.755 85 G HN 0.753 nan 8.290 nan 0.000 0.565 86 D N -0.295 120.094 120.400 -0.019 0.000 2.414 86 D HA 0.080 4.720 4.640 0.000 0.000 0.237 86 D C 1.405 177.694 176.300 -0.018 0.000 0.975 86 D CA -0.422 53.568 54.000 -0.016 0.000 0.917 86 D CB -0.279 40.511 40.800 -0.017 0.000 1.061 86 D HN 0.178 nan 8.370 nan 0.000 0.480 87 R N 1.250 121.735 120.500 -0.025 0.000 2.686 87 R HA 0.018 4.358 4.340 0.000 0.000 0.279 87 R C 0.241 176.528 176.300 -0.022 0.000 0.972 87 R CA 0.740 56.823 56.100 -0.028 0.000 1.103 87 R CB -0.151 30.125 30.300 -0.040 0.000 0.959 87 R HN 0.329 nan 8.270 nan 0.000 0.441 88 S N 0.874 116.560 115.700 -0.024 0.000 2.568 88 S HA 0.166 4.636 4.470 0.000 0.000 0.282 88 S C 0.210 174.800 174.600 -0.017 0.000 1.338 88 S CA -0.408 57.781 58.200 -0.020 0.000 1.045 88 S CB 0.272 63.457 63.200 -0.025 0.000 0.873 88 S HN 0.459 nan 8.310 nan 0.000 0.516 89 L N 0.951 122.171 121.223 -0.004 0.000 2.502 89 L HA 0.468 4.808 4.340 0.000 0.000 0.249 89 L C 0.809 177.698 176.870 0.033 0.000 1.446 89 L CA -0.691 54.156 54.840 0.011 0.000 0.887 89 L CB 0.320 42.392 42.059 0.021 0.000 1.126 89 L HN 0.841 nan 8.230 nan 0.000 0.509 90 A N 0.267 123.098 122.820 0.017 0.000 2.142 90 A HA -0.101 4.219 4.320 0.000 0.000 0.208 90 A C 1.384 179.051 177.584 0.138 0.000 1.344 90 A CA 0.855 52.926 52.037 0.056 0.000 1.045 90 A CB -0.605 18.391 19.000 -0.008 0.000 0.784 90 A HN 0.762 nan 8.150 nan 0.000 0.509 91 D N -0.962 119.525 120.400 0.145 0.000 2.342 91 D HA -0.045 4.595 4.640 0.000 0.000 0.221 91 D C -0.606 175.879 176.300 0.308 0.000 1.101 91 D CA -0.228 53.901 54.000 0.216 0.000 0.837 91 D CB -0.218 40.662 40.800 0.133 0.000 0.938 91 D HN 0.185 nan 8.370 nan 0.000 0.508 92 D N 0.911 121.455 120.400 0.240 0.000 2.821 92 D HA -0.024 4.616 4.640 0.000 0.000 0.224 92 D C -0.619 175.500 176.300 -0.303 0.000 1.071 92 D CA 0.701 54.685 54.000 -0.027 0.000 1.182 92 D CB -0.428 40.279 40.800 -0.155 0.000 1.161 92 D HN 0.377 nan 8.370 nan 0.000 0.449 93 Y N -1.385 118.933 120.300 0.030 0.000 3.036 93 Y HA 0.183 4.733 4.550 0.000 0.000 0.302 93 Y C 0.998 176.913 175.900 0.025 0.000 1.671 93 Y CA -1.003 57.114 58.100 0.030 0.000 1.082 93 Y CB 0.665 39.141 38.460 0.027 0.000 1.632 93 Y HN -0.257 nan 8.280 nan 0.000 0.454 94 D N -1.339 119.180 120.400 0.198 0.000 3.154 94 D HA 0.030 4.670 4.640 0.000 0.000 0.278 94 D C -0.574 175.722 176.300 -0.007 0.000 1.460 94 D CA 0.402 54.445 54.000 0.071 0.000 1.114 94 D CB -0.075 40.761 40.800 0.060 0.000 1.151 94 D HN 0.355 nan 8.370 nan 0.000 0.376 95 Y N 1.489 121.614 120.300 -0.292 0.000 2.359 95 Y HA 0.283 4.833 4.550 0.000 0.000 0.334 95 Y C -0.457 175.349 175.900 -0.156 0.000 1.058 95 Y CA -0.231 57.688 58.100 -0.302 0.000 1.244 95 Y CB 0.807 38.921 38.460 -0.576 0.000 1.187 95 Y HN -0.294 nan 8.280 nan 0.000 0.510 96 V N 7.798 127.896 119.914 0.306 0.000 2.465 96 V HA 0.168 4.288 4.120 0.000 0.000 0.263 96 V C -0.144 176.098 176.094 0.247 0.000 0.981 96 V CA -0.587 61.829 62.300 0.192 0.000 0.838 96 V CB 0.397 32.316 31.823 0.161 0.000 1.068 96 V HN 0.900 nan 8.190 nan 0.000 0.458 97 M N 2.230 121.940 119.600 0.185 0.000 2.012 97 M HA 0.608 5.088 4.480 0.000 0.000 0.248 97 M C -0.620 175.939 176.300 0.432 0.000 1.238 97 M CA -0.464 54.972 55.300 0.226 0.000 0.980 97 M CB 0.962 33.504 32.600 -0.096 0.000 1.346 97 M HN 0.518 nan 8.290 nan 0.000 0.511 98 Y N -0.695 119.826 120.300 0.369 0.000 2.357 98 Y HA 0.561 5.111 4.550 0.000 0.000 0.319 98 Y C -1.034 174.824 175.900 -0.071 0.000 1.225 98 Y CA -0.648 57.482 58.100 0.051 0.000 1.095 98 Y CB 0.970 39.251 38.460 -0.299 0.000 1.302 98 Y HN 0.702 nan 8.280 nan 0.000 0.429 99 G N 2.166 110.458 108.800 -0.846 0.000 2.896 99 G HA2 0.609 4.569 3.960 0.000 0.000 0.247 99 G HA3 0.609 4.569 3.960 0.000 0.000 0.247 99 G C -1.339 173.051 174.900 -0.850 0.000 1.187 99 G CA -0.474 44.027 45.100 -0.999 0.000 0.837 99 G HN 0.583 nan 8.290 nan 0.000 0.559 100 T N -0.244 113.910 114.554 -0.668 0.000 2.907 100 T HA 0.718 5.068 4.350 0.000 0.000 0.290 100 T C -0.583 173.792 174.700 -0.542 0.000 1.066 100 T CA 0.125 61.929 62.100 -0.493 0.000 1.012 100 T CB 1.779 70.411 68.868 -0.394 0.000 1.184 100 T HN 1.180 nan 8.240 nan 0.000 0.522 101 A N 0.962 123.428 122.820 -0.591 0.000 2.287 101 A HA 0.677 4.997 4.320 0.000 0.000 0.317 101 A C 0.231 177.750 177.584 -0.107 0.000 1.220 101 A CA -0.910 50.714 52.037 -0.688 0.000 0.835 101 A CB 0.237 18.406 19.000 -1.385 0.000 1.180 101 A HN 0.999 nan 8.150 nan 0.000 0.500 102 Y N 1.918 122.106 120.300 -0.187 0.000 2.226 102 Y HA 0.362 4.912 4.550 0.000 0.000 0.275 102 Y C 1.072 176.971 175.900 -0.002 0.000 1.087 102 Y CA -0.284 57.751 58.100 -0.108 0.000 1.086 102 Y CB -0.288 38.106 38.460 -0.110 0.000 1.026 102 Y HN 0.446 nan 8.280 nan 0.000 0.484 103 K N 0.317 120.712 120.400 -0.008 0.000 2.098 103 K HA 0.278 4.598 4.320 0.000 0.000 0.258 103 K C -1.955 174.919 176.600 0.456 0.000 0.973 103 K CA -0.811 55.542 56.287 0.109 0.000 0.898 103 K CB 0.944 33.364 32.500 -0.134 0.000 1.057 103 K HN 0.128 nan 8.250 nan 0.000 0.447 104 F N 2.526 122.503 119.950 0.045 0.000 2.366 104 F HA 0.262 4.789 4.527 0.000 0.000 0.357 104 F C 0.380 176.206 175.800 0.044 0.000 1.107 104 F CA -0.761 57.265 58.000 0.044 0.000 1.208 104 F CB 0.780 39.791 39.000 0.019 0.000 1.464 104 F HN 0.561 nan 8.300 nan 0.000 0.501 105 E N 1.220 121.506 120.200 0.143 0.000 2.342 105 E HA 0.252 4.602 4.350 0.000 0.000 0.257 105 E C -0.473 176.136 176.600 0.016 0.000 1.150 105 E CA -0.187 56.270 56.400 0.096 0.000 0.926 105 E CB 0.774 30.561 29.700 0.146 0.000 1.074 105 E HN 0.453 nan 8.360 nan 0.000 0.449 106 E N 1.446 121.657 120.200 0.018 0.000 3.108 106 E HA 0.154 4.504 4.350 0.000 0.000 0.228 106 E C -1.144 175.453 176.600 -0.006 0.000 1.176 106 E CA -0.226 56.173 56.400 -0.002 0.000 0.881 106 E CB 1.290 30.999 29.700 0.015 0.000 1.354 106 E HN 0.194 nan 8.360 nan 0.000 0.400 107 V N 2.635 122.535 119.914 -0.023 0.000 2.165 107 V HA -0.094 4.026 4.120 0.000 0.000 0.233 107 V C 0.572 176.657 176.094 -0.016 0.000 1.424 107 V CA 0.483 62.772 62.300 -0.019 0.000 1.454 107 V CB -2.167 29.634 31.823 -0.036 0.000 1.497 107 V HN 0.823 nan 8.190 nan 0.000 0.494 108 S N 2.054 117.749 115.700 -0.007 0.000 3.573 108 S HA -0.294 4.176 4.470 0.000 0.000 0.659 108 S C 0.745 175.341 174.600 -0.006 0.000 2.275 108 S CA 0.881 59.078 58.200 -0.004 0.000 2.423 108 S CB -0.601 62.597 63.200 -0.003 0.000 0.325 108 S HN 0.887 nan 8.310 nan 0.000 1.663 109 K N 0.408 120.807 120.400 -0.001 0.000 7.614 109 K HA -0.334 3.986 4.320 0.000 0.000 0.367 109 K C 0.370 176.971 176.600 0.001 0.000 0.578 109 K CA 2.231 58.519 56.287 0.001 0.000 1.269 109 K CB -1.724 30.775 32.500 -0.001 0.000 0.795 109 K HN 1.195 nan 8.250 nan 0.000 0.991 110 D N -0.989 119.408 120.400 -0.005 0.000 3.048 110 D HA 0.095 4.735 4.640 0.000 0.000 0.290 110 D C -0.331 175.954 176.300 -0.024 0.000 1.667 110 D CA -0.095 53.901 54.000 -0.007 0.000 0.835 110 D CB -0.719 40.084 40.800 0.006 0.000 1.438 110 D HN 0.224 nan 8.370 nan 0.000 0.463 111 L N 1.671 122.874 121.223 -0.033 0.000 2.796 111 L HA 0.389 4.729 4.340 0.000 0.000 0.235 111 L C 0.844 177.666 176.870 -0.081 0.000 1.344 111 L CA -0.284 54.522 54.840 -0.055 0.000 1.245 111 L CB -0.203 41.830 42.059 -0.043 0.000 1.556 111 L HN -0.030 nan 8.230 nan 0.000 0.423 112 I N 1.341 121.854 120.570 -0.095 0.000 3.045 112 I HA 0.089 4.259 4.170 0.000 0.000 0.288 112 I C 0.747 176.748 176.117 -0.193 0.000 1.238 112 I CA 0.342 61.566 61.300 -0.128 0.000 1.396 112 I CB 0.772 38.691 38.000 -0.136 0.000 1.355 112 I HN 0.442 nan 8.210 nan 0.000 0.601 113 A N 5.389 128.070 122.820 -0.232 0.000 2.429 113 A HA 0.600 4.920 4.320 0.000 0.000 0.289 113 A C -0.799 176.536 177.584 -0.415 0.000 1.043 113 A CA -0.551 51.288 52.037 -0.329 0.000 0.722 113 A CB 1.235 20.041 19.000 -0.324 0.000 1.243 113 A HN 0.504 nan 8.150 nan 0.000 0.415 114 V N -0.090 119.557 119.914 -0.444 0.000 2.732 114 V HA 0.842 4.962 4.120 0.000 0.000 0.310 114 V C -0.999 174.951 176.094 -0.239 0.000 1.053 114 V CA -0.936 61.164 62.300 -0.333 0.000 0.957 114 V CB 1.052 32.628 31.823 -0.413 0.000 1.018 114 V HN 0.654 nan 8.190 nan 0.000 0.452 115 Y N 2.356 122.642 120.300 -0.023 0.000 2.331 115 Y HA 0.678 5.228 4.550 0.000 0.000 0.338 115 Y C -0.760 175.308 175.900 0.280 0.000 0.992 115 Y CA -0.634 57.452 58.100 -0.022 0.000 1.121 115 Y CB 1.567 39.624 38.460 -0.671 0.000 1.184 115 Y HN 0.637 nan 8.280 nan 0.000 0.469 116 Y N 1.418 121.944 120.300 0.377 0.000 2.345 116 Y HA 0.412 4.962 4.550 0.000 0.000 0.331 116 Y C 0.190 176.226 175.900 0.226 0.000 0.959 116 Y CA -0.733 57.502 58.100 0.225 0.000 1.204 116 Y CB 2.025 40.513 38.460 0.046 0.000 1.135 116 Y HN 0.525 nan 8.280 nan 0.000 0.477 117 S N 3.383 119.072 115.700 -0.018 0.000 2.565 117 S HA 0.647 5.117 4.470 0.000 0.000 0.290 117 S C -1.133 173.280 174.600 -0.312 0.000 1.150 117 S CA -0.408 57.730 58.200 -0.103 0.000 1.058 117 S CB 0.278 63.140 63.200 -0.563 0.000 1.032 117 S HN 0.371 nan 8.310 nan 0.000 0.510 118 F N 2.948 122.818 119.950 -0.133 0.000 2.366 118 F HA 0.425 4.952 4.527 0.000 0.000 0.357 118 F C 1.475 177.170 175.800 -0.175 0.000 1.107 118 F CA -0.679 57.224 58.000 -0.161 0.000 1.208 118 F CB 0.552 39.492 39.000 -0.100 0.000 1.464 118 F HN 0.866 nan 8.300 nan 0.000 0.501 119 G N 0.902 109.621 108.800 -0.135 0.000 2.249 119 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 119 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 119 G C 1.164 176.015 174.900 -0.082 0.000 0.995 119 G CA 1.057 46.077 45.100 -0.133 0.000 0.671 119 G HN 1.206 nan 8.290 nan 0.000 0.539 120 G N -1.685 107.094 108.800 -0.034 0.000 4.242 120 G HA2 0.281 4.241 3.960 0.000 0.000 0.159 120 G HA3 0.281 4.241 3.960 0.000 0.000 0.159 120 G C 0.210 175.123 174.900 0.022 0.000 0.921 120 G CA 0.035 45.121 45.100 -0.024 0.000 0.910 120 G HN 0.626 nan 8.290 nan 0.000 0.419 121 L N 2.387 123.652 121.223 0.070 0.000 2.322 121 L HA 0.659 4.999 4.340 0.000 0.000 0.279 121 L C 0.115 177.100 176.870 0.193 0.000 1.036 121 L CA -0.761 54.130 54.840 0.086 0.000 0.807 121 L CB 1.676 43.730 42.059 -0.009 0.000 1.226 121 L HN 0.008 nan 8.230 nan 0.000 0.433 122 L N 2.573 123.907 121.223 0.186 0.000 2.376 122 L HA 0.716 5.056 4.340 0.000 0.000 0.267 122 L C -0.256 176.786 176.870 0.287 0.000 1.035 122 L CA -0.648 54.372 54.840 0.299 0.000 0.800 122 L CB 1.788 44.035 42.059 0.314 0.000 1.290 122 L HN 0.633 nan 8.230 nan 0.000 0.462 123 M N 0.863 120.688 119.600 0.376 0.000 2.562 123 M HA 0.456 4.936 4.480 0.000 0.000 0.281 123 M C -1.966 174.437 176.300 0.172 0.000 1.195 123 M CA -0.518 54.926 55.300 0.239 0.000 0.888 123 M CB 2.873 35.659 32.600 0.310 0.000 1.731 123 M HN 0.607 nan 8.290 nan 0.000 0.493 124 R N 2.929 123.415 120.500 -0.025 0.000 2.584 124 R HA 0.711 5.051 4.340 0.000 0.000 0.276 124 R C -2.366 173.783 176.300 -0.252 0.000 1.046 124 R CA -0.578 55.383 56.100 -0.232 0.000 0.906 124 R CB 2.292 32.399 30.300 -0.321 0.000 1.215 124 R HN 0.748 nan 8.270 nan 0.000 0.449 125 L N 1.292 122.323 121.223 -0.319 0.000 2.257 125 L HA 0.677 5.017 4.340 0.000 0.000 0.264 125 L C -1.149 175.558 176.870 -0.272 0.000 1.017 125 L CA -0.276 54.389 54.840 -0.291 0.000 0.839 125 L CB 1.966 43.798 42.059 -0.379 0.000 1.403 125 L HN 0.817 nan 8.230 nan 0.000 0.460 126 E N -0.933 119.137 120.200 -0.216 0.000 2.431 126 E HA 0.510 4.860 4.350 0.000 0.000 0.287 126 E C -0.892 175.603 176.600 -0.174 0.000 1.032 126 E CA 0.306 56.594 56.400 -0.187 0.000 0.839 126 E CB 1.368 30.988 29.700 -0.134 0.000 1.218 126 E HN 0.862 nan 8.360 nan 0.000 0.424 127 G N 2.799 111.487 108.800 -0.186 0.000 1.927 127 G HA2 -0.013 3.947 3.960 0.000 0.000 0.076 127 G HA3 -0.013 3.947 3.960 0.000 0.000 0.076 127 G C 0.119 174.911 174.900 -0.181 0.000 0.850 127 G CA 0.502 45.476 45.100 -0.209 0.000 1.089 127 G HN 0.590 nan 8.290 nan 0.000 0.317 128 N N -1.746 116.806 118.700 -0.246 0.000 2.419 128 N HA -0.097 4.644 4.740 0.000 0.000 0.324 128 N C 0.717 176.218 175.510 -0.015 0.000 1.473 128 N CA 1.022 54.008 53.050 -0.107 0.000 2.691 128 N CB -0.566 37.909 38.487 -0.020 0.000 1.766 128 N HN 0.729 nan 8.380 nan 0.000 1.093 129 Y N 1.098 121.427 120.300 0.047 0.000 2.583 129 Y HA 0.585 5.135 4.550 0.000 0.000 0.294 129 Y C 0.661 176.622 175.900 0.102 0.000 1.170 129 Y CA -0.399 57.741 58.100 0.067 0.000 1.265 129 Y CB -0.214 38.285 38.460 0.065 0.000 1.119 129 Y HN -0.152 nan 8.280 nan 0.000 0.522 130 R N 0.862 121.429 120.500 0.111 0.000 2.586 130 R HA 0.161 4.501 4.340 0.000 0.000 0.306 130 R C 0.712 177.065 176.300 0.088 0.000 1.079 130 R CA -0.234 55.938 56.100 0.121 0.000 1.083 130 R CB -0.738 29.526 30.300 -0.060 0.000 1.306 130 R HN 0.410 nan 8.270 nan 0.000 0.567 131 N N 0.885 119.651 118.700 0.110 0.000 2.008 131 N HA -0.170 4.570 4.740 0.000 0.000 0.190 131 N C 1.057 176.632 175.510 0.110 0.000 1.098 131 N CA 1.137 54.244 53.050 0.096 0.000 0.894 131 N CB -0.277 38.269 38.487 0.099 0.000 1.056 131 N HN 0.188 nan 8.380 nan 0.000 0.432 132 L N 1.634 122.921 121.223 0.106 0.000 2.762 132 L HA 0.016 4.356 4.340 0.000 0.000 0.250 132 L C 1.157 178.094 176.870 0.113 0.000 1.160 132 L CA 0.131 55.031 54.840 0.100 0.000 0.951 132 L CB -0.344 41.764 42.059 0.081 0.000 1.148 132 L HN 0.235 nan 8.230 nan 0.000 0.424 133 N N -1.210 117.570 118.700 0.134 0.000 2.677 133 N HA -0.009 4.731 4.740 0.000 0.000 0.242 133 N C 0.646 176.251 175.510 0.159 0.000 1.044 133 N CA 0.122 53.262 53.050 0.150 0.000 0.934 133 N CB 0.233 38.833 38.487 0.188 0.000 1.595 133 N HN 0.141 nan 8.380 nan 0.000 0.459 134 N N 2.723 121.510 118.700 0.145 0.000 2.421 134 N HA 0.100 4.840 4.740 0.000 0.000 0.260 134 N C -0.481 175.195 175.510 0.278 0.000 1.173 134 N CA 0.044 53.185 53.050 0.152 0.000 0.960 134 N CB 0.080 38.574 38.487 0.012 0.000 1.273 134 N HN 0.151 nan 8.380 nan 0.000 0.497 135 L N 3.135 124.532 121.223 0.290 0.000 2.464 135 L HA 0.120 4.460 4.340 0.000 0.000 0.264 135 L C 1.821 178.933 176.870 0.404 0.000 1.199 135 L CA -0.148 54.862 54.840 0.283 0.000 0.818 135 L CB 0.688 42.861 42.059 0.189 0.000 1.102 135 L HN 0.344 nan 8.230 nan 0.000 0.473 136 K N 0.376 120.854 120.400 0.131 0.000 2.365 136 K HA 0.018 4.338 4.320 0.000 0.000 0.197 136 K C 0.295 176.809 176.600 -0.142 0.000 1.042 136 K CA 0.109 56.220 56.287 -0.293 0.000 0.987 136 K CB 0.018 32.136 32.500 -0.636 0.000 0.779 136 K HN 0.544 nan 8.250 nan 0.000 0.484 137 Q N 1.274 121.069 119.800 -0.008 0.000 2.410 137 Q HA -0.187 4.153 4.340 0.000 0.000 0.329 137 Q C 1.209 177.188 176.000 -0.034 0.000 1.211 137 Q CA 0.612 56.416 55.803 0.002 0.000 1.015 137 Q CB 0.418 29.204 28.738 0.081 0.000 1.276 137 Q HN 0.295 nan 8.270 nan 0.000 0.436 138 E N 2.314 122.484 120.200 -0.051 0.000 2.008 138 E HA -0.176 4.174 4.350 0.000 0.000 0.191 138 E C -0.205 176.386 176.600 -0.015 0.000 0.986 138 E CA 0.185 56.517 56.400 -0.114 0.000 0.807 138 E CB 0.139 29.771 29.700 -0.114 0.000 0.766 138 E HN 0.550 nan 8.360 nan 0.000 0.450 139 N N 0.885 119.653 118.700 0.113 0.000 2.167 139 N HA -0.019 4.721 4.740 0.000 0.000 0.258 139 N C -0.630 175.076 175.510 0.326 0.000 1.241 139 N CA 1.470 54.708 53.050 0.313 0.000 0.829 139 N CB 0.815 39.456 38.487 0.256 0.000 1.072 139 N HN 0.431 nan 8.380 nan 0.000 0.466 140 A N 2.294 125.355 122.820 0.402 0.000 1.331 140 A HA 0.137 4.457 4.320 0.000 0.000 0.223 140 A C -1.383 176.397 177.584 0.327 0.000 1.297 140 A CA -0.754 51.498 52.037 0.359 0.000 1.172 140 A CB -0.900 18.387 19.000 0.479 0.000 0.760 140 A HN 0.441 nan 8.150 nan 0.000 0.547 141 Y N 0.614 121.007 120.300 0.155 0.000 2.497 141 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 141 Y C 0.660 176.641 175.900 0.135 0.000 1.199 141 Y CA 0.165 58.348 58.100 0.139 0.000 1.425 141 Y CB 0.557 38.997 38.460 -0.035 0.000 1.291 141 Y HN 0.674 nan 8.280 nan 0.000 0.562 142 L N 3.604 125.015 121.223 0.313 0.000 2.352 142 L HA 0.745 5.085 4.340 0.000 0.000 0.269 142 L C -1.409 175.445 176.870 -0.026 0.000 1.034 142 L CA -0.759 54.171 54.840 0.151 0.000 0.806 142 L CB 1.275 43.451 42.059 0.195 0.000 1.244 142 L HN 0.508 nan 8.230 nan 0.000 0.447 143 L N 4.290 125.415 121.223 -0.164 0.000 2.472 143 L HA 0.623 4.963 4.340 0.000 0.000 0.260 143 L C -1.035 175.714 176.870 -0.202 0.000 0.963 143 L CA -0.078 54.557 54.840 -0.341 0.000 0.829 143 L CB 1.915 43.398 42.059 -0.959 0.000 1.348 143 L HN 0.407 nan 8.230 nan 0.000 0.408 144 I N 1.892 122.414 120.570 -0.080 0.000 2.865 144 I HA 0.778 4.948 4.170 0.000 0.000 0.302 144 I C -0.838 175.375 176.117 0.160 0.000 1.140 144 I CA -0.725 60.583 61.300 0.013 0.000 1.021 144 I CB 2.605 40.486 38.000 -0.199 0.000 1.233 144 I HN 0.732 nan 8.210 nan 0.000 0.427 145 R N 3.489 124.113 120.500 0.207 0.000 2.663 145 R HA 0.832 5.172 4.340 0.000 0.000 0.267 145 R C -1.158 175.274 176.300 0.220 0.000 1.038 145 R CA -0.929 55.295 56.100 0.207 0.000 0.886 145 R CB 1.974 32.368 30.300 0.157 0.000 1.249 145 R HN 0.730 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.630 120.500 0.217 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.211 56.100 0.185 0.000 0.921 146 R CB 0.000 30.378 30.300 0.130 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535