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 3li0_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRRVDVMDVM NRLILAMDLM NRDDALRVTG EVREYIDTVK IGYPLVLSEG DATA SEQUENCE MDIIAEFRKR FGCRIIADFK VADIPETNEK ICRATFKAGA DAIIVHGFPG DATA SEQUENCE ADSVRACLNV AEEMGREVFL LTEMSHPGAE MFIQGAADEI ARMGVDLGVK DATA SEQUENCE NYVGPSTRPE RLSRLREIIG QDSFLISPGV GAQGGDPGET LRFADAIIVG DATA SEQUENCE ASIYLADNPA AAAAGIIESI KDLL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.654 174.600 0.090 0.000 1.055 3 S CA 0.000 58.261 58.200 0.103 0.000 1.107 3 S CB 0.000 63.309 63.200 0.182 0.000 0.593 4 R N 0.699 121.246 120.500 0.078 0.000 2.509 4 R HA 0.265 4.600 4.340 -0.007 0.000 0.297 4 R C 0.702 177.036 176.300 0.056 0.000 0.951 4 R CA -0.410 55.726 56.100 0.059 0.000 1.103 4 R CB 0.453 30.779 30.300 0.043 0.000 1.283 4 R HN 0.531 nan 8.270 nan 0.000 0.534 5 R N 1.702 122.243 120.500 0.069 0.000 2.537 5 R HA 0.013 4.349 4.340 -0.007 0.000 0.280 5 R C 1.319 177.643 176.300 0.040 0.000 1.058 5 R CA 0.033 56.163 56.100 0.050 0.000 1.057 5 R CB 0.952 31.285 30.300 0.054 0.000 0.973 5 R HN 0.025 nan 8.270 nan 0.000 0.438 6 V N -0.141 119.784 119.914 0.019 0.000 2.878 6 V HA 0.053 4.168 4.120 -0.007 0.000 0.250 6 V C 0.480 176.568 176.094 -0.011 0.000 1.075 6 V CA 1.118 63.423 62.300 0.009 0.000 1.096 6 V CB -0.069 31.757 31.823 0.006 0.000 0.724 6 V HN 0.700 nan 8.190 nan 0.000 0.467 7 D N 1.675 122.061 120.400 -0.023 0.000 2.538 7 D HA 0.279 4.915 4.640 -0.007 0.000 0.234 7 D C 0.547 176.791 176.300 -0.094 0.000 1.191 7 D CA 0.281 54.252 54.000 -0.049 0.000 0.828 7 D CB 0.278 41.052 40.800 -0.044 0.000 0.981 7 D HN 0.640 nan 8.370 nan 0.000 0.490 8 V N -2.389 117.458 119.914 -0.111 0.000 3.170 8 V HA 0.306 4.422 4.120 -0.007 0.000 0.309 8 V C 0.659 176.533 176.094 -0.366 0.000 1.071 8 V CA -1.239 60.902 62.300 -0.264 0.000 1.063 8 V CB 1.280 32.984 31.823 -0.199 0.000 1.123 8 V HN 0.061 nan 8.190 nan 0.000 0.464 9 M N 2.606 121.795 119.600 -0.685 0.000 2.284 9 M HA 0.083 4.559 4.480 -0.007 0.000 0.351 9 M C 0.064 176.189 176.300 -0.292 0.000 1.443 9 M CA 0.355 55.369 55.300 -0.477 0.000 1.031 9 M CB -0.063 32.217 32.600 -0.533 0.000 1.893 9 M HN 0.947 nan 8.290 nan 0.000 0.456 10 D N 5.741 126.077 120.400 -0.106 0.000 2.453 10 D HA 0.190 4.826 4.640 -0.007 0.000 0.223 10 D C -1.186 175.140 176.300 0.044 0.000 1.183 10 D CA -0.127 53.867 54.000 -0.011 0.000 0.933 10 D CB 0.448 41.245 40.800 -0.006 0.000 1.038 10 D HN 0.345 nan 8.370 nan 0.000 0.513 11 V N 5.919 125.899 119.914 0.111 0.000 2.368 11 V HA 0.142 4.257 4.120 -0.007 0.000 0.266 11 V C 0.950 177.107 176.094 0.106 0.000 1.045 11 V CA -0.642 61.737 62.300 0.131 0.000 0.899 11 V CB 1.089 33.039 31.823 0.213 0.000 1.006 11 V HN 0.550 nan 8.190 nan 0.000 0.470 12 M N 5.753 125.402 119.600 0.081 0.000 2.261 12 M HA 0.060 4.536 4.480 -0.007 0.000 0.350 12 M C 1.030 177.378 176.300 0.080 0.000 1.343 12 M CA 0.723 56.066 55.300 0.072 0.000 1.003 12 M CB -0.227 32.409 32.600 0.061 0.000 1.848 12 M HN 0.826 nan 8.290 nan 0.000 0.456 13 N N 3.509 122.253 118.700 0.074 0.000 2.713 13 N HA -0.246 4.490 4.740 -0.007 0.000 0.251 13 N C -0.503 175.044 175.510 0.063 0.000 1.117 13 N CA 1.509 54.601 53.050 0.070 0.000 0.770 13 N CB -1.035 37.503 38.487 0.084 0.000 1.137 13 N HN 0.890 nan 8.380 nan 0.000 0.566 14 R N -2.454 118.092 120.500 0.078 0.000 3.741 14 R HA -0.217 4.119 4.340 -0.007 0.000 0.292 14 R C -0.338 175.997 176.300 0.059 0.000 1.176 14 R CA 0.981 57.128 56.100 0.079 0.000 0.794 14 R CB -1.583 28.750 30.300 0.054 0.000 1.213 14 R HN 0.297 nan 8.270 nan 0.000 0.494 15 L N 0.913 122.174 121.223 0.063 0.000 2.343 15 L HA 0.527 4.863 4.340 -0.007 0.000 0.278 15 L C -0.440 176.463 176.870 0.055 0.000 0.996 15 L CA -0.589 54.279 54.840 0.047 0.000 0.831 15 L CB 1.524 43.606 42.059 0.038 0.000 1.232 15 L HN 0.081 nan 8.230 nan 0.000 0.413 16 I N 5.384 125.979 120.570 0.042 0.000 2.354 16 I HA 0.291 4.457 4.170 -0.007 0.000 0.292 16 I C -0.628 175.509 176.117 0.033 0.000 0.989 16 I CA -0.867 60.455 61.300 0.036 0.000 1.188 16 I CB 1.775 39.784 38.000 0.014 0.000 1.342 16 I HN 0.479 nan 8.210 nan 0.000 0.457 17 L N 7.153 128.404 121.223 0.047 0.000 2.313 17 L HA 0.474 4.809 4.340 -0.007 0.000 0.282 17 L C 0.339 177.248 176.870 0.065 0.000 1.092 17 L CA 0.114 54.995 54.840 0.068 0.000 0.831 17 L CB 0.915 43.027 42.059 0.088 0.000 1.159 17 L HN 0.689 nan 8.230 nan 0.000 0.442 18 A N 6.288 129.164 122.820 0.092 0.000 2.650 18 A HA 0.402 4.717 4.320 -0.007 0.000 0.320 18 A C 0.061 177.729 177.584 0.141 0.000 1.466 18 A CA -0.517 51.571 52.037 0.086 0.000 1.099 18 A CB -0.447 18.613 19.000 0.101 0.000 1.136 18 A HN 0.750 nan 8.150 nan 0.000 0.532 19 M N 2.936 122.558 119.600 0.038 0.000 2.775 19 M HA 0.210 4.686 4.480 -0.007 0.000 0.313 19 M C -0.630 175.567 176.300 -0.171 0.000 1.429 19 M CA -0.627 54.652 55.300 -0.035 0.000 1.494 19 M CB -0.507 32.113 32.600 0.033 0.000 1.274 19 M HN 0.478 nan 8.290 nan 0.000 0.491 20 D N 3.832 124.015 120.400 -0.361 0.000 2.427 20 D HA 0.168 4.804 4.640 -0.007 0.000 0.224 20 D C 0.075 176.102 176.300 -0.455 0.000 1.157 20 D CA 0.148 53.959 54.000 -0.314 0.000 0.828 20 D CB 0.146 40.892 40.800 -0.091 0.000 0.974 20 D HN 0.486 nan 8.370 nan 0.000 0.498 21 L N 0.243 121.132 121.223 -0.557 0.000 2.452 21 L HA 0.220 4.555 4.340 -0.007 0.000 0.267 21 L C 1.470 178.252 176.870 -0.147 0.000 1.188 21 L CA 0.045 54.676 54.840 -0.349 0.000 0.821 21 L CB 0.806 42.714 42.059 -0.251 0.000 1.102 21 L HN -0.206 nan 8.230 nan 0.000 0.470 22 M N 1.877 121.432 119.600 -0.075 0.000 2.484 22 M HA 0.166 4.642 4.480 -0.007 0.000 0.307 22 M C -0.198 176.101 176.300 -0.001 0.000 1.149 22 M CA 0.077 55.359 55.300 -0.029 0.000 0.972 22 M CB 0.088 32.676 32.600 -0.019 0.000 1.400 22 M HN 0.463 nan 8.290 nan 0.000 0.508 23 N N 1.302 120.007 118.700 0.008 0.000 2.346 23 N HA 0.221 4.956 4.740 -0.007 0.000 0.289 23 N C 0.630 176.173 175.510 0.056 0.000 1.027 23 N CA -0.236 52.831 53.050 0.028 0.000 0.864 23 N CB 1.496 39.997 38.487 0.023 0.000 1.370 23 N HN 0.335 nan 8.380 nan 0.000 0.481 24 R N 2.610 123.153 120.500 0.071 0.000 2.127 24 R HA -0.122 4.213 4.340 -0.007 0.000 0.238 24 R C 0.123 176.480 176.300 0.095 0.000 1.134 24 R CA 1.343 57.510 56.100 0.111 0.000 0.975 24 R CB -0.195 30.164 30.300 0.099 0.000 0.865 24 R HN 0.450 nan 8.270 nan 0.000 0.447 25 D N 1.264 121.701 120.400 0.061 0.000 2.084 25 D HA -0.124 4.511 4.640 -0.007 0.000 0.196 25 D C 1.477 177.807 176.300 0.050 0.000 0.985 25 D CA 1.295 55.324 54.000 0.048 0.000 0.826 25 D CB -0.337 40.484 40.800 0.035 0.000 0.978 25 D HN 0.291 nan 8.370 nan 0.000 0.456 26 D N 0.856 121.284 120.400 0.047 0.000 2.144 26 D HA -0.067 4.569 4.640 -0.007 0.000 0.200 26 D C 2.046 178.378 176.300 0.053 0.000 0.978 26 D CA 0.932 54.958 54.000 0.043 0.000 0.833 26 D CB -0.145 40.675 40.800 0.033 0.000 0.961 26 D HN 0.093 nan 8.370 nan 0.000 0.470 27 A N 1.093 123.962 122.820 0.082 0.000 1.858 27 A HA -0.138 4.177 4.320 -0.007 0.000 0.216 27 A C 2.426 180.097 177.584 0.144 0.000 1.190 27 A CA 1.003 53.137 52.037 0.161 0.000 0.617 27 A CB -0.879 18.284 19.000 0.273 0.000 0.827 27 A HN 0.176 nan 8.150 nan 0.000 0.443 28 L N -1.230 120.039 121.223 0.076 0.000 2.056 28 L HA -0.166 4.170 4.340 -0.007 0.000 0.207 28 L C 2.827 179.709 176.870 0.020 0.000 1.078 28 L CA 1.723 56.542 54.840 -0.036 0.000 0.749 28 L CB -0.445 41.618 42.059 0.007 0.000 0.901 28 L HN 0.480 nan 8.230 nan 0.000 0.433 29 R N -0.008 120.511 120.500 0.031 0.000 2.070 29 R HA -0.147 4.189 4.340 -0.007 0.000 0.233 29 R C 2.249 178.527 176.300 -0.037 0.000 1.137 29 R CA 1.671 57.782 56.100 0.019 0.000 0.945 29 R CB -0.272 30.046 30.300 0.029 0.000 0.845 29 R HN 0.107 nan 8.270 nan 0.000 0.430 30 V N 0.684 120.588 119.914 -0.017 0.000 2.332 30 V HA -0.257 3.859 4.120 -0.007 0.000 0.248 30 V C 2.248 178.288 176.094 -0.090 0.000 1.055 30 V CA 2.363 64.656 62.300 -0.012 0.000 1.038 30 V CB -0.592 31.264 31.823 0.055 0.000 0.651 30 V HN 0.521 nan 8.190 nan 0.000 0.450 31 T N 0.264 114.715 114.554 -0.171 0.000 2.746 31 T HA -0.138 4.208 4.350 -0.007 0.000 0.267 31 T C 1.898 176.189 174.700 -0.682 0.000 1.039 31 T CA 1.586 63.477 62.100 -0.349 0.000 1.142 31 T CB -0.680 67.936 68.868 -0.419 0.000 0.866 31 T HN 0.629 nan 8.240 nan 0.000 0.444 32 G N 1.039 109.319 108.800 -0.866 0.000 2.422 32 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.218 32 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.218 32 G C 1.427 176.151 174.900 -0.294 0.000 1.146 32 G CA 0.609 45.251 45.100 -0.763 0.000 0.769 32 G HN 0.513 nan 8.290 nan 0.000 0.547 33 E N -0.320 119.778 120.200 -0.170 0.000 2.204 33 E HA -0.055 4.291 4.350 -0.007 0.000 0.194 33 E C 2.376 178.969 176.600 -0.012 0.000 0.989 33 E CA 1.155 57.520 56.400 -0.058 0.000 0.824 33 E CB 0.057 29.749 29.700 -0.013 0.000 0.756 33 E HN 0.501 nan 8.360 nan 0.000 0.477 34 V N -1.691 118.202 119.914 -0.035 0.000 3.427 34 V HA 0.267 4.382 4.120 -0.007 0.000 0.305 34 V C 1.611 177.714 176.094 0.015 0.000 1.412 34 V CA -0.170 62.188 62.300 0.097 0.000 1.086 34 V CB 0.502 32.388 31.823 0.105 0.000 0.964 34 V HN -0.047 nan 8.190 nan 0.000 0.439 35 R N 3.118 123.537 120.500 -0.134 0.000 2.159 35 R HA -0.167 4.169 4.340 -0.007 0.000 0.237 35 R C 2.089 178.315 176.300 -0.123 0.000 1.131 35 R CA 2.258 58.271 56.100 -0.145 0.000 0.982 35 R CB -0.592 29.588 30.300 -0.199 0.000 0.868 35 R HN 0.861 nan 8.270 nan 0.000 0.453 36 E N -1.651 118.407 120.200 -0.236 0.000 2.418 36 E HA -0.185 4.161 4.350 -0.007 0.000 0.197 36 E C 0.673 177.031 176.600 -0.402 0.000 1.026 36 E CA 0.997 57.180 56.400 -0.361 0.000 0.862 36 E CB -0.171 29.205 29.700 -0.540 0.000 0.799 36 E HN 0.466 nan 8.360 nan 0.000 0.518 37 Y N 0.545 120.835 120.300 -0.017 0.000 2.535 37 Y HA 0.415 4.960 4.550 -0.008 0.000 0.266 37 Y C 0.910 176.809 175.900 -0.002 0.000 1.088 37 Y CA -0.241 57.854 58.100 -0.008 0.000 1.285 37 Y CB 0.892 39.346 38.460 -0.011 0.000 1.166 37 Y HN -0.083 nan 8.280 nan 0.000 0.525 38 I N 1.076 121.721 120.570 0.124 0.000 2.582 38 I HA 0.198 4.364 4.170 -0.007 0.000 0.292 38 I C -0.440 175.708 176.117 0.051 0.000 1.066 38 I CA -0.500 60.851 61.300 0.085 0.000 1.053 38 I CB 2.229 40.278 38.000 0.081 0.000 1.241 38 I HN 0.022 nan 8.210 nan 0.000 0.421 39 D N 2.161 122.597 120.400 0.060 0.000 2.527 39 D HA 0.078 4.714 4.640 -0.007 0.000 0.224 39 D C -0.243 176.101 176.300 0.074 0.000 1.217 39 D CA 0.075 54.112 54.000 0.062 0.000 0.819 39 D CB 0.839 41.671 40.800 0.053 0.000 1.061 39 D HN 0.326 nan 8.370 nan 0.000 0.515 40 T N 0.606 115.203 114.554 0.073 0.000 2.840 40 T HA 0.492 4.837 4.350 -0.007 0.000 0.287 40 T C -0.680 174.056 174.700 0.059 0.000 0.991 40 T CA -0.499 61.641 62.100 0.067 0.000 0.964 40 T CB 2.327 71.237 68.868 0.069 0.000 0.954 40 T HN -0.124 nan 8.240 nan 0.000 0.438 41 V N 3.556 123.504 119.914 0.058 0.000 2.540 41 V HA 0.504 4.620 4.120 -0.007 0.000 0.302 41 V C 0.029 176.099 176.094 -0.041 0.000 1.035 41 V CA -1.019 61.308 62.300 0.045 0.000 0.873 41 V CB 2.002 33.909 31.823 0.139 0.000 0.992 41 V HN 0.724 nan 8.190 nan 0.000 0.428 42 K N 5.165 125.526 120.400 -0.065 0.000 2.253 42 K HA 0.587 4.903 4.320 -0.007 0.000 0.277 42 K C -1.067 175.443 176.600 -0.151 0.000 1.053 42 K CA -0.394 55.814 56.287 -0.132 0.000 0.892 42 K CB 0.690 33.116 32.500 -0.123 0.000 1.102 42 K HN 0.630 nan 8.250 nan 0.000 0.469 43 I N 3.891 124.330 120.570 -0.218 0.000 2.354 43 I HA 0.316 4.481 4.170 -0.007 0.000 0.292 43 I C 0.647 176.662 176.117 -0.170 0.000 0.989 43 I CA -0.607 60.554 61.300 -0.231 0.000 1.188 43 I CB 1.826 39.631 38.000 -0.325 0.000 1.342 43 I HN 0.772 nan 8.210 nan 0.000 0.457 44 G N 3.589 112.339 108.800 -0.084 0.000 2.938 44 G HA2 0.267 4.222 3.960 -0.007 0.000 0.258 44 G HA3 0.267 4.222 3.960 -0.007 0.000 0.258 44 G C -0.080 174.855 174.900 0.058 0.000 1.356 44 G CA -0.126 44.964 45.100 -0.017 0.000 1.052 44 G HN 0.458 nan 8.290 nan 0.000 0.550 45 Y N 0.449 120.808 120.300 0.098 0.000 2.352 45 Y HA 0.064 4.612 4.550 -0.004 0.000 0.292 45 Y C 0.087 175.962 175.900 -0.042 0.000 1.136 45 Y CA 0.788 58.863 58.100 -0.041 0.000 1.227 45 Y CB -1.129 37.267 38.460 -0.107 0.000 0.991 45 Y HN 0.277 nan 8.280 nan 0.000 0.545 46 P HA -0.198 nan 4.420 nan 0.000 0.216 46 P C 1.822 179.134 177.300 0.020 0.000 1.153 46 P CA 1.323 64.451 63.100 0.046 0.000 0.858 46 P CB 0.038 31.747 31.700 0.014 0.000 0.789 47 L N -1.131 120.095 121.223 0.005 0.000 2.127 47 L HA -0.024 4.311 4.340 -0.007 0.000 0.203 47 L C 2.152 179.033 176.870 0.017 0.000 1.080 47 L CA 1.567 56.401 54.840 -0.011 0.000 0.768 47 L CB -1.115 40.906 42.059 -0.063 0.000 0.924 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N 0.037 119.981 119.914 0.049 0.000 2.343 48 V HA -0.288 3.827 4.120 -0.007 0.000 0.247 48 V C 2.495 178.619 176.094 0.049 0.000 1.051 48 V CA 2.003 64.346 62.300 0.070 0.000 1.036 48 V CB -0.539 31.363 31.823 0.131 0.000 0.654 48 V HN 0.417 nan 8.190 nan 0.000 0.451 49 L N -0.587 120.666 121.223 0.050 0.000 2.376 49 L HA -0.059 4.277 4.340 -0.007 0.000 0.219 49 L C 2.308 179.173 176.870 -0.008 0.000 1.133 49 L CA 0.920 55.755 54.840 -0.009 0.000 0.816 49 L CB -0.399 41.630 42.059 -0.050 0.000 0.933 49 L HN 0.294 nan 8.230 nan 0.000 0.449 50 S N -0.952 114.752 115.700 0.007 0.000 2.441 50 S HA 0.020 4.485 4.470 -0.007 0.000 0.224 50 S C 1.543 176.151 174.600 0.014 0.000 1.043 50 S CA 0.530 58.733 58.200 0.006 0.000 0.948 50 S CB 0.267 63.471 63.200 0.007 0.000 0.810 50 S HN 0.348 nan 8.310 nan 0.000 0.504 51 E N 0.294 120.508 120.200 0.023 0.000 2.539 51 E HA 0.348 4.693 4.350 -0.007 0.000 0.215 51 E C 0.777 177.396 176.600 0.033 0.000 0.965 51 E CA 0.262 56.682 56.400 0.033 0.000 1.019 51 E CB 0.981 30.712 29.700 0.053 0.000 1.059 51 E HN 0.402 nan 8.360 nan 0.000 0.496 52 G N 1.672 110.489 108.800 0.028 0.000 2.690 52 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.686 52 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.686 52 G C 0.612 175.538 174.900 0.043 0.000 1.277 52 G CA -0.164 44.953 45.100 0.028 0.000 0.799 52 G HN -0.067 nan 8.290 nan 0.000 0.613 53 M N 0.266 119.895 119.600 0.048 0.000 2.296 53 M HA -0.032 4.444 4.480 -0.007 0.000 0.265 53 M C 1.886 178.222 176.300 0.061 0.000 1.064 53 M CA 1.700 57.041 55.300 0.069 0.000 1.109 53 M CB -0.951 31.695 32.600 0.076 0.000 1.396 53 M HN 0.616 nan 8.290 nan 0.000 0.430 54 D N 0.406 120.838 120.400 0.053 0.000 2.309 54 D HA -0.117 4.519 4.640 -0.007 0.000 0.212 54 D C 1.746 178.089 176.300 0.072 0.000 0.968 54 D CA 0.599 54.632 54.000 0.055 0.000 0.882 54 D CB -0.293 40.534 40.800 0.045 0.000 0.918 54 D HN 0.276 nan 8.370 nan 0.000 0.503 55 I N 0.627 121.242 120.570 0.075 0.000 2.454 55 I HA -0.191 3.975 4.170 -0.007 0.000 0.254 55 I C 1.894 178.083 176.117 0.120 0.000 1.156 55 I CA 0.769 62.140 61.300 0.118 0.000 1.433 55 I CB -0.040 38.008 38.000 0.080 0.000 1.082 55 I HN -0.040 nan 8.210 nan 0.000 0.432 56 I N 0.188 120.780 120.570 0.038 0.000 2.142 56 I HA -0.283 3.882 4.170 -0.007 0.000 0.240 56 I C 2.584 178.764 176.117 0.105 0.000 1.078 56 I CA 1.364 62.670 61.300 0.010 0.000 1.343 56 I CB -0.765 37.232 38.000 -0.005 0.000 1.046 56 I HN 0.238 nan 8.210 nan 0.000 0.405 57 A N 0.262 123.136 122.820 0.090 0.000 1.972 57 A HA -0.262 4.054 4.320 -0.007 0.000 0.219 57 A C 2.180 179.823 177.584 0.098 0.000 1.169 57 A CA 1.974 54.060 52.037 0.082 0.000 0.635 57 A CB -0.541 18.493 19.000 0.056 0.000 0.810 57 A HN 0.403 nan 8.150 nan 0.000 0.446 58 E N -0.697 119.581 120.200 0.130 0.000 2.077 58 E HA -0.149 4.196 4.350 -0.007 0.000 0.193 58 E C 1.488 178.151 176.600 0.106 0.000 0.989 58 E CA 1.283 57.743 56.400 0.101 0.000 0.800 58 E CB -0.425 29.357 29.700 0.136 0.000 0.746 58 E HN 0.557 nan 8.360 nan 0.000 0.452 59 F N 0.551 120.510 119.950 0.014 0.000 2.171 59 F HA -0.052 4.470 4.527 -0.007 0.000 0.300 59 F C 2.309 178.146 175.800 0.062 0.000 1.090 59 F CA 1.290 59.347 58.000 0.095 0.000 1.293 59 F CB -0.249 38.838 39.000 0.145 0.000 1.013 59 F HN -0.014 nan 8.300 nan 0.000 0.486 60 R N 0.224 120.851 120.500 0.212 0.000 2.062 60 R HA -0.128 4.208 4.340 -0.007 0.000 0.231 60 R C 2.154 178.469 176.300 0.025 0.000 1.136 60 R CA 1.510 57.679 56.100 0.117 0.000 0.948 60 R CB -0.401 29.953 30.300 0.090 0.000 0.845 60 R HN 0.208 nan 8.270 nan 0.000 0.430 61 K N 0.056 120.446 120.400 -0.017 0.000 2.032 61 K HA -0.097 4.218 4.320 -0.007 0.000 0.209 61 K C 2.242 178.738 176.600 -0.173 0.000 1.048 61 K CA 1.100 57.345 56.287 -0.071 0.000 0.927 61 K CB -0.036 32.426 32.500 -0.064 0.000 0.712 61 K HN 0.035 nan 8.250 nan 0.000 0.441 62 R N -0.077 120.219 120.500 -0.340 0.000 2.073 62 R HA -0.017 4.319 4.340 -0.007 0.000 0.229 62 R C 1.769 177.601 176.300 -0.781 0.000 1.120 62 R CA 1.328 57.001 56.100 -0.711 0.000 0.967 62 R CB -0.181 29.384 30.300 -1.225 0.000 0.862 62 R HN 0.242 nan 8.270 nan 0.000 0.436 63 F N -1.435 118.482 119.950 -0.054 0.000 2.767 63 F HA 0.350 4.873 4.527 -0.008 0.000 0.323 63 F C 1.226 177.024 175.800 -0.003 0.000 1.091 63 F CA -0.047 57.929 58.000 -0.041 0.000 1.192 63 F CB -0.017 38.943 39.000 -0.067 0.000 1.056 63 F HN 0.158 nan 8.300 nan 0.000 0.571 64 G N 1.576 110.450 108.800 0.124 0.000 2.283 64 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.280 64 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.280 64 G C 0.361 175.331 174.900 0.117 0.000 1.029 64 G CA 0.217 45.374 45.100 0.095 0.000 0.840 64 G HN 0.599 nan 8.290 nan 0.000 0.505 65 C N -0.947 118.455 119.300 0.169 0.000 2.382 65 C HA 0.921 5.376 4.460 -0.007 0.000 0.363 65 C C 0.956 176.018 174.990 0.120 0.000 1.213 65 C CA -1.392 57.716 59.018 0.150 0.000 2.363 65 C CB 0.975 28.836 27.740 0.201 0.000 2.397 65 C HN 0.901 nan 8.230 nan 0.000 0.573 66 R N 1.844 122.397 120.500 0.087 0.000 2.459 66 R HA 0.749 5.085 4.340 -0.007 0.000 0.281 66 R C -0.825 175.506 176.300 0.052 0.000 1.050 66 R CA -0.410 55.727 56.100 0.062 0.000 1.055 66 R CB 0.364 30.692 30.300 0.046 0.000 1.045 66 R HN 0.656 nan 8.270 nan 0.000 0.495 67 I N 3.989 124.575 120.570 0.026 0.000 2.436 67 I HA 0.337 4.503 4.170 -0.007 0.000 0.289 67 I C -0.160 175.912 176.117 -0.074 0.000 1.010 67 I CA -1.021 60.263 61.300 -0.026 0.000 1.098 67 I CB 1.653 39.631 38.000 -0.036 0.000 1.266 67 I HN 0.696 nan 8.210 nan 0.000 0.434 68 I N 5.102 125.588 120.570 -0.140 0.000 2.330 68 I HA 0.383 4.549 4.170 -0.007 0.000 0.289 68 I C 0.530 176.451 176.117 -0.327 0.000 1.001 68 I CA -0.630 60.541 61.300 -0.214 0.000 1.193 68 I CB 1.794 39.618 38.000 -0.293 0.000 1.345 68 I HN 0.625 nan 8.210 nan 0.000 0.461 69 A N 4.612 127.161 122.820 -0.452 0.000 2.376 69 A HA 0.162 4.477 4.320 -0.007 0.000 0.298 69 A C -0.051 177.018 177.584 -0.857 0.000 1.271 69 A CA -0.268 51.242 52.037 -0.880 0.000 0.926 69 A CB -0.125 18.083 19.000 -1.320 0.000 1.141 69 A HN 0.679 nan 8.150 nan 0.000 0.539 70 D N 2.946 122.998 120.400 -0.580 0.000 2.517 70 D HA 0.261 4.897 4.640 -0.007 0.000 0.220 70 D C -0.307 175.904 176.300 -0.150 0.000 1.158 70 D CA -0.254 53.558 54.000 -0.314 0.000 0.992 70 D CB -0.306 40.378 40.800 -0.194 0.000 1.058 70 D HN 0.319 nan 8.370 nan 0.000 0.516 71 F N 1.855 121.584 119.950 -0.368 0.000 2.695 71 F HA 0.196 4.720 4.527 -0.004 0.000 0.303 71 F C 1.132 176.908 175.800 -0.040 0.000 1.091 71 F CA -0.567 57.156 58.000 -0.461 0.000 1.300 71 F CB -0.202 38.547 39.000 -0.419 0.000 1.071 71 F HN 0.186 nan 8.300 nan 0.000 0.578 72 K N 0.751 121.216 120.400 0.110 0.000 3.356 72 K HA -0.179 4.137 4.320 -0.007 0.000 0.270 72 K C -0.200 176.548 176.600 0.247 0.000 0.901 72 K CA 0.155 56.496 56.287 0.090 0.000 0.688 72 K CB -2.181 30.412 32.500 0.155 0.000 1.460 72 K HN 0.047 nan 8.250 nan 0.000 0.458 73 V N 0.296 120.330 119.914 0.201 0.000 2.539 73 V HA 0.058 4.174 4.120 -0.007 0.000 0.300 73 V C 1.249 177.477 176.094 0.224 0.000 1.019 73 V CA 1.170 63.593 62.300 0.204 0.000 1.160 73 V CB 0.694 32.604 31.823 0.146 0.000 0.901 73 V HN 0.532 nan 8.190 nan 0.000 0.481 74 A N 3.879 126.816 122.820 0.195 0.000 3.292 74 A HA 0.425 4.740 4.320 -0.007 0.000 0.231 74 A C -0.186 177.455 177.584 0.095 0.000 0.952 74 A CA -0.450 51.686 52.037 0.165 0.000 1.044 74 A CB 0.058 19.150 19.000 0.154 0.000 1.236 74 A HN 0.720 nan 8.150 nan 0.000 0.525 75 D N 0.068 120.518 120.400 0.084 0.000 2.650 75 D HA 0.544 5.179 4.640 -0.007 0.000 0.255 75 D C 0.513 176.843 176.300 0.050 0.000 1.135 75 D CA -0.354 53.678 54.000 0.053 0.000 1.099 75 D CB 1.489 42.314 40.800 0.043 0.000 1.273 75 D HN 0.468 nan 8.370 nan 0.000 0.628 76 I N -1.899 118.691 120.570 0.035 0.000 3.004 76 I HA 0.220 4.386 4.170 -0.007 0.000 0.287 76 I C -1.805 174.333 176.117 0.035 0.000 1.144 76 I CA -1.395 59.923 61.300 0.030 0.000 1.353 76 I CB 0.239 38.251 38.000 0.020 0.000 1.417 76 I HN 0.116 nan 8.210 nan 0.000 0.602 77 P HA -0.195 nan 4.420 nan 0.000 0.215 77 P C 1.125 178.446 177.300 0.034 0.000 1.163 77 P CA 1.697 64.819 63.100 0.035 0.000 0.894 77 P CB 0.090 31.807 31.700 0.029 0.000 0.791 78 E N -1.305 118.911 120.200 0.027 0.000 2.118 78 E HA -0.132 4.214 4.350 -0.007 0.000 0.195 78 E C 2.026 178.642 176.600 0.026 0.000 0.992 78 E CA 1.620 58.034 56.400 0.025 0.000 0.804 78 E CB -1.532 28.179 29.700 0.018 0.000 0.741 78 E HN 0.249 nan 8.360 nan 0.000 0.458 79 T N 0.758 115.327 114.554 0.025 0.000 2.896 79 T HA -0.039 4.306 4.350 -0.007 0.000 0.263 79 T C 1.447 176.168 174.700 0.034 0.000 1.050 79 T CA 0.947 63.061 62.100 0.024 0.000 1.140 79 T CB -0.217 68.662 68.868 0.018 0.000 0.877 79 T HN 0.070 nan 8.240 nan 0.000 0.457 80 N N 1.264 119.990 118.700 0.044 0.000 2.149 80 N HA -0.088 4.648 4.740 -0.007 0.000 0.188 80 N C 1.799 177.339 175.510 0.049 0.000 1.019 80 N CA 1.008 54.091 53.050 0.055 0.000 0.857 80 N CB -0.289 38.236 38.487 0.064 0.000 0.997 80 N HN 0.532 nan 8.380 nan 0.000 0.426 81 E N 0.817 121.046 120.200 0.047 0.000 2.049 81 E HA -0.174 4.171 4.350 -0.007 0.000 0.198 81 E C 1.591 178.219 176.600 0.045 0.000 1.007 81 E CA 1.404 57.834 56.400 0.051 0.000 0.809 81 E CB 0.108 29.835 29.700 0.045 0.000 0.749 81 E HN 0.323 nan 8.360 nan 0.000 0.450 82 K N 0.042 120.463 120.400 0.035 0.000 2.057 82 K HA -0.132 4.184 4.320 -0.007 0.000 0.207 82 K C 2.214 178.829 176.600 0.024 0.000 1.049 82 K CA 1.358 57.662 56.287 0.029 0.000 0.931 82 K CB -0.163 32.350 32.500 0.021 0.000 0.714 82 K HN 0.219 nan 8.250 nan 0.000 0.440 83 I N 0.889 121.475 120.570 0.026 0.000 2.179 83 I HA -0.359 3.807 4.170 -0.007 0.000 0.242 83 I C 2.422 178.533 176.117 -0.011 0.000 1.088 83 I CA 1.027 62.347 61.300 0.034 0.000 1.357 83 I CB -0.418 37.624 38.000 0.069 0.000 1.051 83 I HN 0.258 nan 8.210 nan 0.000 0.409 84 C N 0.143 119.408 119.300 -0.057 0.000 2.429 84 C HA -0.136 4.320 4.460 -0.007 0.000 0.277 84 C C 2.958 177.813 174.990 -0.225 0.000 1.262 84 C CA 0.712 59.578 59.018 -0.254 0.000 1.733 84 C CB -1.178 26.510 27.740 -0.087 0.000 2.010 84 C HN 0.447 nan 8.230 nan 0.000 0.483 85 R N 1.158 121.660 120.500 0.003 0.000 2.070 85 R HA -0.128 4.207 4.340 -0.007 0.000 0.233 85 R C 2.274 178.607 176.300 0.055 0.000 1.137 85 R CA 1.827 57.980 56.100 0.088 0.000 0.945 85 R CB -0.443 29.906 30.300 0.081 0.000 0.845 85 R HN 0.471 nan 8.270 nan 0.000 0.430 86 A N -0.308 122.526 122.820 0.024 0.000 1.933 86 A HA -0.130 4.185 4.320 -0.007 0.000 0.218 86 A C 2.135 179.739 177.584 0.033 0.000 1.175 86 A CA 2.006 54.064 52.037 0.036 0.000 0.628 86 A CB -0.739 18.282 19.000 0.035 0.000 0.814 86 A HN 0.463 nan 8.150 nan 0.000 0.444 87 T N -0.591 113.941 114.554 -0.037 0.000 2.812 87 T HA -0.047 4.299 4.350 -0.007 0.000 0.264 87 T C 1.365 176.007 174.700 -0.097 0.000 1.042 87 T CA 1.362 63.416 62.100 -0.077 0.000 1.140 87 T CB -0.371 68.366 68.868 -0.218 0.000 0.870 87 T HN 0.409 nan 8.240 nan 0.000 0.445 88 F N 1.621 121.593 119.950 0.037 0.000 2.407 88 F HA 0.187 4.711 4.527 -0.006 0.000 0.299 88 F C 2.075 177.887 175.800 0.020 0.000 1.097 88 F CA 0.194 58.203 58.000 0.014 0.000 1.422 88 F CB -0.448 38.559 39.000 0.012 0.000 1.067 88 F HN 0.087 nan 8.300 nan 0.000 0.539 89 K N -0.208 120.299 120.400 0.180 0.000 2.486 89 K HA 0.163 4.479 4.320 -0.007 0.000 0.194 89 K C 1.593 178.248 176.600 0.090 0.000 1.033 89 K CA 0.667 57.024 56.287 0.117 0.000 1.004 89 K CB -0.061 32.492 32.500 0.088 0.000 0.798 89 K HN 0.153 nan 8.250 nan 0.000 0.495 90 A N 0.284 123.159 122.820 0.092 0.000 2.387 90 A HA 0.325 4.641 4.320 -0.007 0.000 0.234 90 A C 1.199 178.824 177.584 0.069 0.000 1.253 90 A CA 0.467 52.548 52.037 0.074 0.000 0.894 90 A CB 0.075 19.120 19.000 0.075 0.000 0.963 90 A HN 0.325 nan 8.150 nan 0.000 0.508 91 G N -1.596 107.255 108.800 0.085 0.000 2.175 91 G HA2 0.100 4.056 3.960 -0.007 0.000 0.244 91 G HA3 0.100 4.056 3.960 -0.007 0.000 0.244 91 G C 0.446 175.390 174.900 0.073 0.000 0.982 91 G CA 0.104 45.248 45.100 0.073 0.000 0.641 91 G HN 1.604 nan 8.290 nan 0.000 0.527 92 A N 0.365 123.238 122.820 0.089 0.000 2.488 92 A HA 0.535 4.851 4.320 -0.007 0.000 0.249 92 A C 1.162 178.844 177.584 0.164 0.000 1.083 92 A CA 0.754 52.830 52.037 0.065 0.000 0.768 92 A CB 0.288 19.268 19.000 -0.033 0.000 1.017 92 A HN 0.235 nan 8.150 nan 0.000 0.496 93 D N 0.998 121.452 120.400 0.090 0.000 2.249 93 D HA 0.248 4.884 4.640 -0.007 0.000 0.205 93 D C 0.742 177.120 176.300 0.129 0.000 0.962 93 D CA 1.720 55.766 54.000 0.077 0.000 0.860 93 D CB 0.331 41.158 40.800 0.045 0.000 0.955 93 D HN 0.714 nan 8.370 nan 0.000 0.505 94 A N 0.048 122.979 122.820 0.186 0.000 2.602 94 A HA 0.679 4.995 4.320 -0.007 0.000 0.290 94 A C -1.616 176.068 177.584 0.166 0.000 1.114 94 A CA -0.601 51.606 52.037 0.284 0.000 0.683 94 A CB 1.816 21.019 19.000 0.339 0.000 1.281 94 A HN 0.064 nan 8.150 nan 0.000 0.416 95 I N 0.431 121.115 120.570 0.189 0.000 2.722 95 I HA 0.580 4.746 4.170 -0.007 0.000 0.295 95 I C -1.559 174.573 176.117 0.025 0.000 1.161 95 I CA -1.063 60.191 61.300 -0.076 0.000 1.032 95 I CB 1.636 39.500 38.000 -0.226 0.000 1.244 95 I HN 0.620 nan 8.210 nan 0.000 0.421 96 I N 7.224 127.742 120.570 -0.086 0.000 2.353 96 I HA 0.423 4.589 4.170 -0.007 0.000 0.293 96 I C -0.684 175.431 176.117 -0.004 0.000 0.992 96 I CA -0.646 60.645 61.300 -0.016 0.000 1.268 96 I CB 1.568 39.505 38.000 -0.105 0.000 1.387 96 I HN 0.195 nan 8.210 nan 0.000 0.478 97 V N 5.091 125.026 119.914 0.034 0.000 2.823 97 V HA 0.369 4.485 4.120 -0.007 0.000 0.312 97 V C -0.091 176.037 176.094 0.057 0.000 1.072 97 V CA -0.885 61.451 62.300 0.060 0.000 0.937 97 V CB 1.987 33.862 31.823 0.087 0.000 1.013 97 V HN 0.561 nan 8.190 nan 0.000 0.430 98 H N 1.758 120.896 119.070 0.113 0.000 2.562 98 H HA 0.313 4.864 4.556 -0.008 0.000 0.352 98 H C 0.921 176.333 175.328 0.141 0.000 1.125 98 H CA 0.796 56.925 56.048 0.135 0.000 1.379 98 H CB 1.981 31.827 29.762 0.140 0.000 1.464 98 H HN 0.848 nan 8.280 nan 0.000 0.563 99 G N 2.160 111.166 108.800 0.343 0.000 2.833 99 G HA2 -0.144 3.811 3.960 -0.007 0.000 0.210 99 G HA3 -0.144 3.811 3.960 -0.007 0.000 0.210 99 G C 1.355 176.395 174.900 0.234 0.000 1.139 99 G CA -0.220 45.022 45.100 0.238 0.000 0.771 99 G HN 0.524 nan 8.290 nan 0.000 0.535 100 F N 2.458 122.485 119.950 0.129 0.000 2.192 100 F HA 0.004 4.526 4.527 -0.008 0.000 0.301 100 F C 0.047 175.863 175.800 0.027 0.000 1.079 100 F CA 1.125 59.159 58.000 0.056 0.000 1.303 100 F CB -0.449 38.550 39.000 -0.001 0.000 1.024 100 F HN 0.127 nan 8.300 nan 0.000 0.494 101 P HA 0.147 nan 4.420 nan 0.000 0.230 101 P C 0.005 177.321 177.300 0.027 0.000 1.158 101 P CA 1.272 64.429 63.100 0.095 0.000 0.769 101 P CB -0.130 31.635 31.700 0.109 0.000 0.807 102 G N -1.553 107.257 108.800 0.017 0.000 2.497 102 G HA2 0.077 4.033 3.960 -0.007 0.000 0.686 102 G HA3 0.077 4.033 3.960 -0.007 0.000 0.686 102 G C 0.727 175.641 174.900 0.023 0.000 1.288 102 G CA -0.455 44.642 45.100 -0.005 0.000 0.899 102 G HN 0.093 nan 8.290 nan 0.000 0.608 103 A N -0.251 122.577 122.820 0.014 0.000 1.933 103 A HA 0.025 4.341 4.320 -0.007 0.000 0.218 103 A C 2.147 179.748 177.584 0.027 0.000 1.175 103 A CA 2.718 54.769 52.037 0.023 0.000 0.628 103 A CB -0.587 18.423 19.000 0.016 0.000 0.814 103 A HN 1.378 nan 8.150 nan 0.000 0.444 104 D N -0.394 120.019 120.400 0.022 0.000 2.149 104 D HA -0.077 4.558 4.640 -0.007 0.000 0.201 104 D C 1.836 178.157 176.300 0.034 0.000 0.972 104 D CA 1.557 55.572 54.000 0.024 0.000 0.835 104 D CB -0.943 39.868 40.800 0.018 0.000 0.966 104 D HN 0.293 nan 8.370 nan 0.000 0.476 105 S N -0.168 115.556 115.700 0.041 0.000 2.382 105 S HA -0.070 4.395 4.470 -0.007 0.000 0.228 105 S C 2.218 176.856 174.600 0.064 0.000 1.027 105 S CA 0.874 59.107 58.200 0.055 0.000 0.991 105 S CB -0.224 63.016 63.200 0.066 0.000 0.823 105 S HN 0.191 nan 8.310 nan 0.000 0.469 106 V N 1.531 121.482 119.914 0.062 0.000 2.379 106 V HA -0.086 4.030 4.120 -0.007 0.000 0.245 106 V C 2.425 178.549 176.094 0.050 0.000 1.044 106 V CA 1.636 63.974 62.300 0.062 0.000 1.036 106 V CB -0.561 31.297 31.823 0.059 0.000 0.664 106 V HN 0.345 nan 8.190 nan 0.000 0.453 107 R N 0.396 120.920 120.500 0.041 0.000 2.105 107 R HA -0.177 4.158 4.340 -0.007 0.000 0.239 107 R C 2.287 178.613 176.300 0.042 0.000 1.135 107 R CA 1.641 57.762 56.100 0.035 0.000 0.967 107 R CB -0.483 29.834 30.300 0.028 0.000 0.861 107 R HN 0.491 nan 8.270 nan 0.000 0.442 108 A N 0.156 123.004 122.820 0.047 0.000 1.908 108 A HA -0.213 4.103 4.320 -0.007 0.000 0.218 108 A C 2.420 180.046 177.584 0.071 0.000 1.181 108 A CA 1.731 53.800 52.037 0.053 0.000 0.627 108 A CB -0.901 18.130 19.000 0.050 0.000 0.818 108 A HN 0.602 nan 8.150 nan 0.000 0.445 109 C N -0.887 118.460 119.300 0.078 0.000 2.446 109 C HA 0.018 4.474 4.460 -0.007 0.000 0.277 109 C C 2.613 177.676 174.990 0.122 0.000 1.275 109 C CA 0.816 59.897 59.018 0.106 0.000 1.727 109 C CB -1.508 26.290 27.740 0.097 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.374 122.642 121.223 0.075 0.000 2.046 110 L HA -0.159 4.177 4.340 -0.007 0.000 0.208 110 L C 2.373 179.270 176.870 0.044 0.000 1.077 110 L CA 1.370 56.239 54.840 0.048 0.000 0.747 110 L CB -0.772 41.299 42.059 0.020 0.000 0.896 110 L HN 0.428 nan 8.230 nan 0.000 0.432 111 N N -0.215 118.515 118.700 0.049 0.000 2.120 111 N HA -0.135 4.601 4.740 -0.007 0.000 0.188 111 N C 1.874 177.417 175.510 0.054 0.000 1.024 111 N CA 1.253 54.327 53.050 0.040 0.000 0.852 111 N CB -0.381 38.129 38.487 0.038 0.000 1.003 111 N HN 0.149 nan 8.380 nan 0.000 0.424 112 V N 1.548 121.523 119.914 0.102 0.000 2.358 112 V HA -0.127 3.989 4.120 -0.007 0.000 0.246 112 V C 2.465 178.639 176.094 0.133 0.000 1.047 112 V CA 1.628 64.020 62.300 0.153 0.000 1.035 112 V CB -0.954 31.010 31.823 0.235 0.000 0.658 112 V HN 0.262 nan 8.190 nan 0.000 0.452 113 A N -0.344 122.555 122.820 0.132 0.000 1.902 113 A HA -0.248 4.068 4.320 -0.007 0.000 0.217 113 A C 2.341 179.814 177.584 -0.185 0.000 1.181 113 A CA 1.895 53.845 52.037 -0.145 0.000 0.623 113 A CB -0.481 18.504 19.000 -0.026 0.000 0.818 113 A HN 0.500 nan 8.150 nan 0.000 0.443 114 E N 0.058 120.213 120.200 -0.076 0.000 2.072 114 E HA -0.227 4.118 4.350 -0.007 0.000 0.191 114 E C 1.952 178.512 176.600 -0.068 0.000 0.985 114 E CA 1.569 57.926 56.400 -0.072 0.000 0.801 114 E CB -0.266 29.412 29.700 -0.036 0.000 0.750 114 E HN 0.778 nan 8.360 nan 0.000 0.452 115 E N -0.600 119.577 120.200 -0.038 0.000 2.204 115 E HA -0.110 4.235 4.350 -0.007 0.000 0.194 115 E C 1.621 178.197 176.600 -0.040 0.000 0.989 115 E CA 0.818 57.204 56.400 -0.022 0.000 0.824 115 E CB 0.075 29.782 29.700 0.011 0.000 0.756 115 E HN 0.254 nan 8.360 nan 0.000 0.477 116 M N -0.941 118.606 119.600 -0.088 0.000 2.346 116 M HA 0.234 4.710 4.480 -0.007 0.000 0.280 116 M C 0.845 177.021 176.300 -0.206 0.000 1.075 116 M CA 0.458 55.686 55.300 -0.120 0.000 0.989 116 M CB 1.460 34.006 32.600 -0.089 0.000 1.447 116 M HN 0.213 nan 8.290 nan 0.000 0.511 117 G N 2.246 110.927 108.800 -0.199 0.000 2.249 117 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.273 117 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.273 117 G C -0.053 174.684 174.900 -0.272 0.000 1.036 117 G CA 0.173 45.158 45.100 -0.191 0.000 0.824 117 G HN 0.352 nan 8.290 nan 0.000 0.504 118 R N -0.731 119.494 120.500 -0.459 0.000 3.055 118 R HA 0.794 5.129 4.340 -0.007 0.000 0.231 118 R C -0.066 176.023 176.300 -0.351 0.000 1.443 118 R CA -0.960 54.820 56.100 -0.533 0.000 1.063 118 R CB 0.432 30.008 30.300 -1.208 0.000 1.514 118 R HN 0.246 nan 8.270 nan 0.000 0.510 119 E N 0.374 120.465 120.200 -0.182 0.000 2.244 119 E HA 0.488 4.833 4.350 -0.007 0.000 0.266 119 E C -0.789 175.888 176.600 0.129 0.000 0.914 119 E CA -0.965 55.410 56.400 -0.042 0.000 0.794 119 E CB 2.495 32.184 29.700 -0.019 0.000 1.210 119 E HN 0.111 nan 8.360 nan 0.000 0.414 120 V N 2.551 122.494 119.914 0.049 0.000 2.540 120 V HA 0.410 4.526 4.120 -0.007 0.000 0.302 120 V C -0.818 175.264 176.094 -0.021 0.000 1.035 120 V CA -0.656 61.710 62.300 0.110 0.000 0.873 120 V CB 1.018 32.879 31.823 0.064 0.000 0.992 120 V HN 0.497 nan 8.190 nan 0.000 0.428 121 F N 4.580 124.507 119.950 -0.039 0.000 2.427 121 F HA 0.572 5.094 4.527 -0.007 0.000 0.346 121 F C -0.142 175.596 175.800 -0.104 0.000 1.120 121 F CA -0.588 57.366 58.000 -0.076 0.000 1.033 121 F CB 1.815 40.804 39.000 -0.018 0.000 1.126 121 F HN 0.317 nan 8.300 nan 0.000 0.462 122 L N 5.888 127.066 121.223 -0.076 0.000 2.257 122 L HA 0.465 4.801 4.340 -0.007 0.000 0.290 122 L C -0.986 175.950 176.870 0.110 0.000 1.044 122 L CA -0.671 54.155 54.840 -0.024 0.000 0.810 122 L CB 0.792 42.769 42.059 -0.137 0.000 1.193 122 L HN 0.517 nan 8.230 nan 0.000 0.425 123 L N 5.659 126.938 121.223 0.093 0.000 2.315 123 L HA 0.376 4.712 4.340 -0.007 0.000 0.283 123 L C 1.001 177.972 176.870 0.168 0.000 1.089 123 L CA 0.821 55.714 54.840 0.087 0.000 0.833 123 L CB 0.709 42.714 42.059 -0.091 0.000 1.170 123 L HN 0.950 nan 8.230 nan 0.000 0.442 124 T N 1.156 115.826 114.554 0.194 0.000 3.440 124 T HA 0.176 4.522 4.350 -0.007 0.000 0.209 124 T C 0.496 175.306 174.700 0.183 0.000 0.906 124 T CA -0.036 62.184 62.100 0.201 0.000 1.757 124 T CB -0.345 68.629 68.868 0.176 0.000 1.568 124 T HN 0.582 nan 8.240 nan 0.000 0.454 125 E N 0.355 120.635 120.200 0.134 0.000 2.266 125 E HA 0.457 4.802 4.350 -0.007 0.000 0.277 125 E C -0.708 175.960 176.600 0.113 0.000 1.018 125 E CA -0.524 55.944 56.400 0.114 0.000 0.840 125 E CB 0.989 30.728 29.700 0.065 0.000 1.082 125 E HN 0.419 nan 8.360 nan 0.000 0.395 126 M N 1.713 121.388 119.600 0.124 0.000 2.471 126 M HA 0.121 4.597 4.480 -0.007 0.000 0.309 126 M C 1.262 177.632 176.300 0.115 0.000 1.186 126 M CA -0.325 55.076 55.300 0.169 0.000 1.008 126 M CB 1.607 34.407 32.600 0.333 0.000 1.551 126 M HN 0.667 nan 8.290 nan 0.000 0.477 127 S N -0.917 114.886 115.700 0.171 0.000 2.470 127 S HA -0.017 4.449 4.470 -0.007 0.000 0.225 127 S C 0.691 175.354 174.600 0.106 0.000 1.006 127 S CA 0.053 58.319 58.200 0.111 0.000 0.934 127 S CB -0.484 62.773 63.200 0.096 0.000 0.778 127 S HN 0.776 nan 8.310 nan 0.000 0.517 128 H N 1.307 120.389 119.070 0.020 0.000 2.603 128 H HA 0.386 4.938 4.556 -0.007 0.000 0.370 128 H C -2.287 173.043 175.328 0.003 0.000 1.225 128 H CA -1.749 54.306 56.048 0.013 0.000 1.410 128 H CB -0.545 29.228 29.762 0.018 0.000 1.495 128 H HN -0.064 nan 8.280 nan 0.000 0.602 129 P HA -0.104 nan 4.420 nan 0.000 0.216 129 P C 1.747 178.911 177.300 -0.228 0.000 1.153 129 P CA 2.335 65.364 63.100 -0.118 0.000 0.858 129 P CB -0.389 31.294 31.700 -0.028 0.000 0.789 130 G N -0.033 108.628 108.800 -0.233 0.000 2.479 130 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.220 130 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.220 130 G C 1.592 176.277 174.900 -0.359 0.000 1.115 130 G CA 0.756 45.738 45.100 -0.197 0.000 0.757 130 G HN 0.342 nan 8.290 nan 0.000 0.560 131 A N 0.911 123.290 122.820 -0.734 0.000 2.076 131 A HA -0.048 4.267 4.320 -0.007 0.000 0.220 131 A C 2.104 179.561 177.584 -0.212 0.000 1.160 131 A CA 1.748 53.539 52.037 -0.411 0.000 0.653 131 A CB -0.293 18.476 19.000 -0.385 0.000 0.801 131 A HN 0.511 nan 8.150 nan 0.000 0.455 132 E N -0.639 119.428 120.200 -0.222 0.000 2.268 132 E HA -0.120 4.226 4.350 -0.007 0.000 0.195 132 E C 1.913 178.384 176.600 -0.216 0.000 0.995 132 E CA 0.988 57.289 56.400 -0.166 0.000 0.836 132 E CB -0.256 29.358 29.700 -0.144 0.000 0.763 132 E HN 0.701 nan 8.360 nan 0.000 0.491 133 M N -0.579 118.820 119.600 -0.335 0.000 2.099 133 M HA -0.111 4.364 4.480 -0.007 0.000 0.262 133 M C 1.146 176.937 176.300 -0.848 0.000 1.067 133 M CA 1.755 56.652 55.300 -0.672 0.000 1.124 133 M CB 0.034 32.089 32.600 -0.910 0.000 1.353 133 M HN 0.129 nan 8.290 nan 0.000 0.410 134 F N -2.072 117.862 119.950 -0.027 0.000 2.671 134 F HA 0.262 4.784 4.527 -0.007 0.000 0.303 134 F C 1.772 177.640 175.800 0.114 0.000 0.935 134 F CA -0.336 57.685 58.000 0.035 0.000 1.136 134 F CB -0.256 38.715 39.000 -0.047 0.000 0.929 134 F HN -0.118 nan 8.300 nan 0.000 0.659 135 I N 0.431 121.096 120.570 0.158 0.000 2.202 135 I HA -0.262 3.903 4.170 -0.007 0.000 0.242 135 I C 2.562 178.790 176.117 0.184 0.000 1.091 135 I CA 1.480 62.896 61.300 0.193 0.000 1.368 135 I CB -0.393 37.660 38.000 0.089 0.000 1.058 135 I HN 0.236 nan 8.210 nan 0.000 0.410 136 Q N 1.094 120.943 119.800 0.081 0.000 2.077 136 Q HA -0.215 4.120 4.340 -0.007 0.000 0.206 136 Q C 2.181 178.224 176.000 0.072 0.000 0.989 136 Q CA 2.109 57.942 55.803 0.051 0.000 0.853 136 Q CB -0.354 28.380 28.738 -0.008 0.000 0.907 136 Q HN 0.572 nan 8.270 nan 0.000 0.418 137 G N -0.609 108.243 108.800 0.088 0.000 2.498 137 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.219 137 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.219 137 G C 1.119 176.082 174.900 0.105 0.000 1.119 137 G CA 0.734 45.885 45.100 0.086 0.000 0.766 137 G HN 0.467 nan 8.290 nan 0.000 0.552 138 A N -0.022 122.897 122.820 0.164 0.000 2.288 138 A HA 0.706 5.021 4.320 -0.007 0.000 0.216 138 A C 2.466 180.124 177.584 0.123 0.000 1.199 138 A CA 1.206 53.325 52.037 0.135 0.000 0.891 138 A CB -0.117 18.987 19.000 0.174 0.000 0.923 138 A HN 0.485 nan 8.150 nan 0.000 0.500 139 A N 1.155 124.054 122.820 0.132 0.000 1.884 139 A HA -0.267 4.048 4.320 -0.007 0.000 0.219 139 A C 1.705 179.329 177.584 0.067 0.000 1.197 139 A CA 2.227 54.330 52.037 0.111 0.000 0.637 139 A CB -0.681 18.370 19.000 0.085 0.000 0.827 139 A HN 0.408 nan 8.150 nan 0.000 0.450 140 D N -0.934 119.487 120.400 0.035 0.000 2.123 140 D HA -0.156 4.479 4.640 -0.007 0.000 0.196 140 D C 1.912 178.222 176.300 0.016 0.000 0.992 140 D CA 1.551 55.556 54.000 0.009 0.000 0.833 140 D CB -0.369 40.429 40.800 -0.005 0.000 0.954 140 D HN 0.733 nan 8.370 nan 0.000 0.455 141 E N -0.091 120.124 120.200 0.024 0.000 2.106 141 E HA -0.103 4.243 4.350 -0.007 0.000 0.192 141 E C 2.222 178.843 176.600 0.035 0.000 0.984 141 E CA 0.420 56.831 56.400 0.018 0.000 0.806 141 E CB -0.007 29.695 29.700 0.004 0.000 0.750 141 E HN 0.254 nan 8.360 nan 0.000 0.458 142 I N 0.712 121.319 120.570 0.061 0.000 2.315 142 I HA -0.243 3.923 4.170 -0.007 0.000 0.248 142 I C 2.510 178.703 176.117 0.125 0.000 1.117 142 I CA 0.899 62.257 61.300 0.096 0.000 1.404 142 I CB -0.283 37.804 38.000 0.146 0.000 1.071 142 I HN 0.160 nan 8.210 nan 0.000 0.419 143 A N 0.911 123.792 122.820 0.102 0.000 1.877 143 A HA -0.191 4.124 4.320 -0.007 0.000 0.216 143 A C 2.406 180.031 177.584 0.067 0.000 1.186 143 A CA 1.386 53.474 52.037 0.085 0.000 0.620 143 A CB -0.537 18.441 19.000 -0.037 0.000 0.822 143 A HN 0.292 nan 8.150 nan 0.000 0.443 144 R N -1.244 119.276 120.500 0.033 0.000 2.096 144 R HA -0.115 4.220 4.340 -0.007 0.000 0.235 144 R C 2.345 178.678 176.300 0.055 0.000 1.127 144 R CA 1.574 57.690 56.100 0.027 0.000 0.968 144 R CB -0.444 29.862 30.300 0.010 0.000 0.861 144 R HN 0.712 nan 8.270 nan 0.000 0.440 145 M N 0.251 119.890 119.600 0.064 0.000 2.108 145 M HA -0.121 4.355 4.480 -0.007 0.000 0.261 145 M C 2.045 178.401 176.300 0.094 0.000 1.066 145 M CA 2.174 57.512 55.300 0.063 0.000 1.107 145 M CB -0.378 32.255 32.600 0.055 0.000 1.356 145 M HN 0.233 nan 8.290 nan 0.000 0.406 146 G N -0.253 108.641 108.800 0.157 0.000 2.440 146 G HA2 -0.182 3.773 3.960 -0.007 0.000 0.218 146 G HA3 -0.182 3.773 3.960 -0.007 0.000 0.218 146 G C 1.332 176.359 174.900 0.211 0.000 1.154 146 G CA 1.096 46.323 45.100 0.213 0.000 0.767 146 G HN 0.411 nan 8.290 nan 0.000 0.552 147 V N 1.485 121.520 119.914 0.203 0.000 2.295 147 V HA -0.164 3.951 4.120 -0.007 0.000 0.246 147 V C 2.540 178.685 176.094 0.084 0.000 1.049 147 V CA 2.193 64.578 62.300 0.141 0.000 1.024 147 V CB -0.420 31.443 31.823 0.066 0.000 0.648 147 V HN 0.295 nan 8.190 nan 0.000 0.447 148 D N -0.046 120.393 120.400 0.064 0.000 2.218 148 D HA -0.098 4.538 4.640 -0.007 0.000 0.204 148 D C 1.979 178.302 176.300 0.038 0.000 0.976 148 D CA 1.072 55.097 54.000 0.042 0.000 0.853 148 D CB -0.096 40.723 40.800 0.032 0.000 0.939 148 D HN 0.367 nan 8.370 nan 0.000 0.481 149 L N -0.687 120.563 121.223 0.046 0.000 2.492 149 L HA 0.117 4.453 4.340 -0.007 0.000 0.223 149 L C 1.537 178.421 176.870 0.024 0.000 1.132 149 L CA 0.591 55.450 54.840 0.032 0.000 0.850 149 L CB 0.008 42.086 42.059 0.032 0.000 0.966 149 L HN 0.139 nan 8.230 nan 0.000 0.454 150 G N -0.158 108.664 108.800 0.036 0.000 2.144 150 G HA2 -0.225 3.730 3.960 -0.007 0.000 0.218 150 G HA3 -0.225 3.730 3.960 -0.007 0.000 0.218 150 G C 0.196 175.099 174.900 0.006 0.000 0.988 150 G CA -0.101 45.013 45.100 0.024 0.000 0.659 150 G HN 0.052 nan 8.290 nan 0.000 0.522 151 V N 1.107 121.021 119.914 0.000 0.000 2.655 151 V HA 0.317 4.432 4.120 -0.007 0.000 0.300 151 V C 1.224 177.272 176.094 -0.077 0.000 1.044 151 V CA 0.581 62.807 62.300 -0.123 0.000 1.095 151 V CB 1.477 33.139 31.823 -0.267 0.000 0.952 151 V HN 0.244 nan 8.190 nan 0.000 0.485 152 K N 2.475 122.781 120.400 -0.157 0.000 2.402 152 K HA 0.292 4.607 4.320 -0.007 0.000 0.204 152 K C -0.088 176.472 176.600 -0.066 0.000 1.056 152 K CA 0.018 56.298 56.287 -0.011 0.000 1.069 152 K CB 0.458 32.943 32.500 -0.025 0.000 0.888 152 K HN 0.577 nan 8.250 nan 0.000 0.546 153 N N 0.547 118.987 118.700 -0.433 0.000 2.296 153 N HA 0.329 5.064 4.740 -0.007 0.000 0.294 153 N C -1.057 174.095 175.510 -0.597 0.000 1.033 153 N CA -0.337 52.383 53.050 -0.549 0.000 0.839 153 N CB 1.554 39.221 38.487 -1.366 0.000 1.395 153 N HN -0.111 nan 8.380 nan 0.000 0.479 154 Y N -0.529 119.774 120.300 0.005 0.000 2.609 154 Y HA 0.569 5.114 4.550 -0.007 0.000 0.342 154 Y C -0.214 175.827 175.900 0.235 0.000 1.058 154 Y CA -1.017 57.162 58.100 0.131 0.000 1.055 154 Y CB 1.859 40.355 38.460 0.059 0.000 1.292 154 Y HN 0.064 nan 8.280 nan 0.000 0.476 155 V N 1.180 121.295 119.914 0.335 0.000 2.531 155 V HA 0.875 4.991 4.120 -0.007 0.000 0.301 155 V C -0.172 176.013 176.094 0.151 0.000 1.034 155 V CA -0.582 61.839 62.300 0.202 0.000 0.865 155 V CB 1.432 33.332 31.823 0.129 0.000 0.995 155 V HN 0.926 nan 8.190 nan 0.000 0.424 156 G N 4.172 113.033 108.800 0.102 0.000 2.642 156 G HA2 0.793 4.749 3.960 -0.007 0.000 0.293 156 G HA3 0.793 4.749 3.960 -0.007 0.000 0.293 156 G C -3.243 171.691 174.900 0.057 0.000 1.341 156 G CA -1.639 43.505 45.100 0.074 0.000 0.916 156 G HN 0.492 nan 8.290 nan 0.000 0.474 157 P HA 0.138 nan 4.420 nan 0.000 0.281 157 P C 0.803 178.128 177.300 0.041 0.000 1.252 157 P CA -0.134 62.993 63.100 0.045 0.000 0.778 157 P CB 1.866 33.589 31.700 0.039 0.000 0.895 158 S N 1.387 117.112 115.700 0.041 0.000 2.496 158 S HA -0.082 4.384 4.470 -0.007 0.000 0.224 158 S C 1.493 176.115 174.600 0.037 0.000 0.996 158 S CA 1.161 59.386 58.200 0.043 0.000 0.927 158 S CB -1.438 61.780 63.200 0.031 0.000 0.774 158 S HN 0.541 nan 8.310 nan 0.000 0.524 159 T N 0.017 114.588 114.554 0.030 0.000 3.072 159 T HA 0.154 4.499 4.350 -0.007 0.000 0.266 159 T C 0.868 175.578 174.700 0.016 0.000 1.127 159 T CA 0.136 62.249 62.100 0.021 0.000 1.107 159 T CB -0.354 68.525 68.868 0.019 0.000 0.910 159 T HN 0.420 nan 8.240 nan 0.000 0.513 160 R N 1.029 121.540 120.500 0.018 0.000 2.644 160 R HA 0.268 4.604 4.340 -0.007 0.000 0.271 160 R C -2.565 173.743 176.300 0.015 0.000 1.687 160 R CA -1.699 54.406 56.100 0.008 0.000 1.655 160 R CB 1.223 31.518 30.300 -0.009 0.000 1.285 160 R HN 0.171 nan 8.270 nan 0.000 0.643 161 P HA -0.274 nan 4.420 nan 0.000 0.216 161 P C 1.367 178.674 177.300 0.012 0.000 1.150 161 P CA 1.266 64.432 63.100 0.111 0.000 0.843 161 P CB 0.301 32.104 31.700 0.171 0.000 0.787 162 E N -0.103 120.088 120.200 -0.015 0.000 2.150 162 E HA -0.196 4.149 4.350 -0.007 0.000 0.193 162 E C 1.772 178.284 176.600 -0.148 0.000 0.985 162 E CA 1.233 57.584 56.400 -0.082 0.000 0.814 162 E CB -0.691 28.986 29.700 -0.038 0.000 0.752 162 E HN 0.178 nan 8.360 nan 0.000 0.466 163 R N 0.204 120.642 120.500 -0.104 0.000 2.093 163 R HA 0.065 4.400 4.340 -0.007 0.000 0.224 163 R C 2.454 178.665 176.300 -0.149 0.000 1.101 163 R CA 0.487 56.526 56.100 -0.102 0.000 0.979 163 R CB -0.853 29.416 30.300 -0.052 0.000 0.877 163 R HN 0.230 nan 8.270 nan 0.000 0.441 164 L N 0.931 122.062 121.223 -0.154 0.000 2.083 164 L HA -0.089 4.247 4.340 -0.007 0.000 0.209 164 L C 2.395 178.996 176.870 -0.448 0.000 1.083 164 L CA 1.669 56.407 54.840 -0.171 0.000 0.752 164 L CB -0.724 41.325 42.059 -0.017 0.000 0.899 164 L HN 0.078 nan 8.230 nan 0.000 0.433 165 S N -0.891 114.296 115.700 -0.856 0.000 2.368 165 S HA -0.245 4.220 4.470 -0.007 0.000 0.225 165 S C 2.283 176.550 174.600 -0.555 0.000 1.030 165 S CA 1.357 58.765 58.200 -1.320 0.000 0.999 165 S CB -0.300 62.119 63.200 -1.303 0.000 0.844 165 S HN 0.466 nan 8.310 nan 0.000 0.459 166 R N 0.702 120.993 120.500 -0.348 0.000 2.081 166 R HA 0.090 4.425 4.340 -0.007 0.000 0.235 166 R C 1.971 178.166 176.300 -0.175 0.000 1.131 166 R CA 1.321 57.298 56.100 -0.204 0.000 0.960 166 R CB -1.078 29.137 30.300 -0.141 0.000 0.856 166 R HN 0.386 nan 8.270 nan 0.000 0.436 167 L N 0.679 121.795 121.223 -0.179 0.000 2.046 167 L HA -0.048 4.288 4.340 -0.007 0.000 0.208 167 L C 2.386 179.146 176.870 -0.184 0.000 1.077 167 L CA 1.749 56.496 54.840 -0.156 0.000 0.747 167 L CB -1.191 40.798 42.059 -0.116 0.000 0.896 167 L HN 0.196 nan 8.230 nan 0.000 0.432 168 R N 0.521 120.913 120.500 -0.180 0.000 2.081 168 R HA -0.158 4.178 4.340 -0.007 0.000 0.235 168 R C 2.083 178.318 176.300 -0.110 0.000 1.131 168 R CA 1.518 57.545 56.100 -0.123 0.000 0.960 168 R CB -0.370 29.904 30.300 -0.044 0.000 0.856 168 R HN 0.461 nan 8.270 nan 0.000 0.436 169 E N -0.171 119.957 120.200 -0.119 0.000 2.085 169 E HA -0.182 4.163 4.350 -0.007 0.000 0.194 169 E C 2.015 178.563 176.600 -0.086 0.000 0.994 169 E CA 1.733 58.082 56.400 -0.084 0.000 0.801 169 E CB -0.201 29.448 29.700 -0.086 0.000 0.743 169 E HN 0.396 nan 8.360 nan 0.000 0.453 170 I N 1.312 121.814 120.570 -0.113 0.000 2.202 170 I HA -0.221 3.945 4.170 -0.007 0.000 0.242 170 I C 2.612 178.642 176.117 -0.145 0.000 1.091 170 I CA 0.976 62.209 61.300 -0.112 0.000 1.368 170 I CB -0.367 37.564 38.000 -0.114 0.000 1.058 170 I HN 0.182 nan 8.210 nan 0.000 0.410 171 I N -0.877 119.549 120.570 -0.240 0.000 2.928 171 I HA 0.273 4.439 4.170 -0.007 0.000 0.266 171 I C 1.122 177.156 176.117 -0.137 0.000 1.234 171 I CA 0.508 61.618 61.300 -0.315 0.000 1.483 171 I CB -0.910 36.657 38.000 -0.722 0.000 1.097 171 I HN 0.270 nan 8.210 nan 0.000 0.455 172 G N 1.624 110.370 108.800 -0.090 0.000 2.795 172 G HA2 -0.205 3.750 3.960 -0.007 0.000 0.664 172 G HA3 -0.205 3.750 3.960 -0.007 0.000 0.664 172 G C 0.006 174.904 174.900 -0.003 0.000 1.381 172 G CA -0.006 45.075 45.100 -0.031 0.000 0.853 172 G HN 0.297 nan 8.290 nan 0.000 0.545 173 Q N 0.095 119.906 119.800 0.019 0.000 2.432 173 Q HA 0.029 4.364 4.340 -0.007 0.000 0.205 173 Q C 1.846 177.880 176.000 0.056 0.000 0.945 173 Q CA 1.649 57.476 55.803 0.040 0.000 0.924 173 Q CB 0.022 28.782 28.738 0.038 0.000 1.016 173 Q HN 0.836 nan 8.270 nan 0.000 0.503 174 D N -0.895 119.536 120.400 0.051 0.000 2.328 174 D HA 0.036 4.672 4.640 -0.007 0.000 0.226 174 D C -0.019 176.336 176.300 0.093 0.000 1.066 174 D CA -0.016 54.021 54.000 0.062 0.000 0.861 174 D CB 0.170 40.997 40.800 0.044 0.000 0.912 174 D HN -0.237 nan 8.370 nan 0.000 0.521 175 S N -0.319 115.450 115.700 0.114 0.000 2.578 175 S HA 0.508 4.973 4.470 -0.007 0.000 0.301 175 S C -0.990 173.756 174.600 0.243 0.000 1.091 175 S CA -0.806 57.507 58.200 0.188 0.000 1.032 175 S CB 1.313 64.632 63.200 0.198 0.000 1.064 175 S HN 0.194 nan 8.310 nan 0.000 0.508 176 F N 2.599 122.606 119.950 0.095 0.000 2.420 176 F HA 0.696 5.219 4.527 -0.008 0.000 0.342 176 F C -0.935 174.968 175.800 0.172 0.000 1.113 176 F CA -1.093 56.960 58.000 0.088 0.000 1.059 176 F CB 0.847 39.855 39.000 0.013 0.000 1.128 176 F HN 0.352 nan 8.300 nan 0.000 0.475 177 L N 8.518 129.541 121.223 -0.333 0.000 2.381 177 L HA 0.618 4.954 4.340 -0.007 0.000 0.274 177 L C -1.142 175.549 176.870 -0.297 0.000 0.988 177 L CA -0.658 54.095 54.840 -0.145 0.000 0.824 177 L CB 1.388 43.428 42.059 -0.032 0.000 1.263 177 L HN 0.567 nan 8.230 nan 0.000 0.410 178 I N 1.020 121.545 120.570 -0.075 0.000 2.693 178 I HA 0.827 4.992 4.170 -0.007 0.000 0.303 178 I C -0.607 175.507 176.117 -0.006 0.000 1.025 178 I CA -0.555 60.699 61.300 -0.078 0.000 1.086 178 I CB 2.135 40.120 38.000 -0.024 0.000 1.268 178 I HN 0.623 nan 8.210 nan 0.000 0.440 179 S N 5.872 121.564 115.700 -0.013 0.000 2.672 179 S HA 0.670 5.135 4.470 -0.007 0.000 0.291 179 S C -2.846 171.758 174.600 0.007 0.000 1.145 179 S CA -1.131 57.075 58.200 0.011 0.000 1.013 179 S CB 1.916 65.131 63.200 0.024 0.000 1.017 179 S HN 0.663 nan 8.310 nan 0.000 0.487 180 P HA 0.615 nan 4.420 nan 0.000 0.285 180 P C 0.473 177.786 177.300 0.022 0.000 1.285 180 P CA -0.022 63.086 63.100 0.012 0.000 0.854 180 P CB 1.391 33.097 31.700 0.012 0.000 1.180 181 G N -1.169 107.642 108.800 0.018 0.000 2.192 181 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.193 181 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.193 181 G C -0.330 174.574 174.900 0.007 0.000 0.999 181 G CA -0.280 44.832 45.100 0.020 0.000 0.659 181 G HN 0.476 nan 8.290 nan 0.000 0.503 182 V N 1.109 121.022 119.914 -0.002 0.000 2.498 182 V HA 0.668 4.784 4.120 -0.007 0.000 0.279 182 V C 1.457 177.536 176.094 -0.027 0.000 1.048 182 V CA 1.378 63.671 62.300 -0.012 0.000 0.967 182 V CB 0.551 32.366 31.823 -0.013 0.000 0.988 182 V HN 1.938 nan 8.190 nan 0.000 0.473 183 G N 4.869 113.651 108.800 -0.030 0.000 3.138 183 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.247 183 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.247 183 G C 1.132 176.006 174.900 -0.043 0.000 1.642 183 G CA 0.241 45.314 45.100 -0.045 0.000 1.087 183 G HN 1.308 nan 8.290 nan 0.000 0.558 184 A N -0.045 122.741 122.820 -0.057 0.000 1.927 184 A HA -0.076 4.239 4.320 -0.007 0.000 0.220 184 A C 2.174 179.745 177.584 -0.022 0.000 1.185 184 A CA 2.674 54.682 52.037 -0.048 0.000 0.639 184 A CB -0.583 18.380 19.000 -0.063 0.000 0.820 184 A HN 0.782 nan 8.150 nan 0.000 0.451 185 Q N -1.945 117.849 119.800 -0.011 0.000 2.403 185 Q HA 0.292 4.628 4.340 -0.007 0.000 0.203 185 Q C 1.086 177.087 176.000 0.003 0.000 0.932 185 Q CA 0.332 56.139 55.803 0.005 0.000 0.945 185 Q CB 0.175 28.925 28.738 0.021 0.000 1.045 185 Q HN 0.930 nan 8.270 nan 0.000 0.511 186 G N 0.638 109.435 108.800 -0.006 0.000 2.143 186 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.249 186 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.249 186 G C 0.343 175.242 174.900 -0.002 0.000 0.981 186 G CA -0.223 44.874 45.100 -0.005 0.000 0.665 186 G HN 0.507 nan 8.290 nan 0.000 0.528 187 G N -0.159 108.642 108.800 0.001 0.000 2.442 187 G HA2 0.449 4.405 3.960 -0.007 0.000 0.249 187 G HA3 0.449 4.405 3.960 -0.007 0.000 0.249 187 G C -0.278 174.623 174.900 0.001 0.000 1.263 187 G CA 0.492 45.596 45.100 0.006 0.000 0.846 187 G HN 0.444 nan 8.290 nan 0.000 0.555 188 D N 2.177 122.580 120.400 0.005 0.000 2.313 188 D HA 0.331 4.967 4.640 -0.007 0.000 0.239 188 D C -1.277 175.020 176.300 -0.005 0.000 1.142 188 D CA -1.850 52.148 54.000 -0.003 0.000 0.847 188 D CB 1.816 42.616 40.800 -0.001 0.000 1.082 188 D HN 0.023 nan 8.370 nan 0.000 0.480 189 P HA -0.079 nan 4.420 nan 0.000 0.215 189 P C 1.324 178.607 177.300 -0.027 0.000 1.157 189 P CA 1.264 64.353 63.100 -0.018 0.000 0.874 189 P CB 0.127 31.813 31.700 -0.023 0.000 0.790 190 G N 0.209 108.990 108.800 -0.031 0.000 2.511 190 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.216 190 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.216 190 G C 1.565 176.425 174.900 -0.067 0.000 1.218 190 G CA 0.743 45.815 45.100 -0.047 0.000 0.788 190 G HN 0.183 nan 8.290 nan 0.000 0.560 191 E N 0.247 120.420 120.200 -0.046 0.000 2.118 191 E HA -0.098 4.248 4.350 -0.007 0.000 0.195 191 E C 2.810 179.386 176.600 -0.041 0.000 0.992 191 E CA 1.378 57.750 56.400 -0.047 0.000 0.804 191 E CB -0.641 29.070 29.700 0.019 0.000 0.741 191 E HN 0.370 nan 8.360 nan 0.000 0.458 192 T N 1.617 116.172 114.554 0.001 0.000 2.708 192 T HA -0.082 4.263 4.350 -0.007 0.000 0.266 192 T C 1.952 176.646 174.700 -0.010 0.000 1.037 192 T CA 0.734 62.858 62.100 0.041 0.000 1.146 192 T CB -0.185 68.700 68.868 0.029 0.000 0.865 192 T HN 0.129 nan 8.240 nan 0.000 0.435 193 L N 0.690 121.876 121.223 -0.061 0.000 2.622 193 L HA 0.064 4.400 4.340 -0.007 0.000 0.233 193 L C 2.526 179.292 176.870 -0.174 0.000 1.156 193 L CA 0.521 55.311 54.840 -0.083 0.000 0.866 193 L CB -0.385 41.637 42.059 -0.061 0.000 0.980 193 L HN 0.181 nan 8.230 nan 0.000 0.448 194 R N -0.793 119.501 120.500 -0.343 0.000 2.148 194 R HA -0.061 4.274 4.340 -0.007 0.000 0.223 194 R C 1.340 177.177 176.300 -0.771 0.000 1.088 194 R CA 1.230 56.942 56.100 -0.646 0.000 0.985 194 R CB 0.054 29.727 30.300 -1.046 0.000 0.880 194 R HN 0.295 nan 8.270 nan 0.000 0.451 195 F N -0.926 119.010 119.950 -0.023 0.000 2.640 195 F HA 0.363 4.886 4.527 -0.007 0.000 0.285 195 F C 0.891 176.664 175.800 -0.046 0.000 1.031 195 F CA -0.666 57.316 58.000 -0.030 0.000 1.240 195 F CB -0.266 38.716 39.000 -0.030 0.000 1.011 195 F HN -0.195 nan 8.300 nan 0.000 0.656 196 A N 0.840 123.722 122.820 0.105 0.000 2.354 196 A HA 0.271 4.586 4.320 -0.007 0.000 0.269 196 A C 0.801 178.348 177.584 -0.062 0.000 1.109 196 A CA -0.263 51.775 52.037 0.001 0.000 0.800 196 A CB 0.128 19.127 19.000 -0.001 0.000 1.045 196 A HN 0.265 nan 8.150 nan 0.000 0.489 197 D N 0.549 120.848 120.400 -0.168 0.000 2.234 197 D HA 0.226 4.862 4.640 -0.007 0.000 0.205 197 D C 0.616 176.866 176.300 -0.083 0.000 0.962 197 D CA 1.750 55.665 54.000 -0.142 0.000 0.855 197 D CB 0.262 40.886 40.800 -0.293 0.000 0.951 197 D HN 0.682 nan 8.370 nan 0.000 0.500 198 A N 0.605 123.343 122.820 -0.137 0.000 2.574 198 A HA 0.569 4.885 4.320 -0.007 0.000 0.297 198 A C -0.755 176.809 177.584 -0.034 0.000 1.062 198 A CA -0.824 51.194 52.037 -0.031 0.000 0.686 198 A CB 1.173 20.208 19.000 0.058 0.000 1.285 198 A HN 0.102 nan 8.150 nan 0.000 0.403 199 I N -0.618 119.949 120.570 -0.006 0.000 2.577 199 I HA 0.742 4.908 4.170 -0.007 0.000 0.305 199 I C -0.716 175.400 176.117 -0.001 0.000 0.986 199 I CA -0.850 60.446 61.300 -0.006 0.000 1.189 199 I CB 1.465 39.462 38.000 -0.005 0.000 1.355 199 I HN 0.472 nan 8.210 nan 0.000 0.476 200 I N 5.101 125.668 120.570 -0.005 0.000 2.354 200 I HA 0.467 4.632 4.170 -0.007 0.000 0.292 200 I C -0.690 175.427 176.117 0.001 0.000 0.989 200 I CA -0.835 60.462 61.300 -0.004 0.000 1.188 200 I CB 1.891 39.882 38.000 -0.016 0.000 1.342 200 I HN 0.346 nan 8.210 nan 0.000 0.457 201 V N 5.447 125.365 119.914 0.007 0.000 2.577 201 V HA 0.573 4.689 4.120 -0.007 0.000 0.303 201 V C 0.462 176.566 176.094 0.017 0.000 1.042 201 V CA -0.311 61.987 62.300 -0.004 0.000 0.872 201 V CB 1.438 33.249 31.823 -0.020 0.000 0.998 201 V HN 0.966 nan 8.190 nan 0.000 0.423 202 G N 2.519 111.313 108.800 -0.011 0.000 2.583 202 G HA2 0.400 4.356 3.960 -0.007 0.000 0.214 202 G HA3 0.400 4.356 3.960 -0.007 0.000 0.214 202 G C 1.408 176.022 174.900 -0.477 0.000 2.072 202 G CA 0.672 45.788 45.100 0.026 0.000 0.745 202 G HN 0.856 nan 8.290 nan 0.000 0.762 203 A N 0.488 122.813 122.820 -0.826 0.000 1.986 203 A HA -0.047 4.269 4.320 -0.007 0.000 0.220 203 A C 2.511 179.756 177.584 -0.565 0.000 1.171 203 A CA 2.553 53.907 52.037 -1.138 0.000 0.640 203 A CB -0.837 17.827 19.000 -0.561 0.000 0.811 203 A HN 0.365 nan 8.150 nan 0.000 0.451 204 S N -0.993 114.518 115.700 -0.315 0.000 2.465 204 S HA -0.040 4.426 4.470 -0.007 0.000 0.241 204 S C 1.527 176.028 174.600 -0.164 0.000 1.000 204 S CA 1.380 59.468 58.200 -0.187 0.000 0.964 204 S CB -0.337 62.790 63.200 -0.121 0.000 0.763 204 S HN 0.591 nan 8.310 nan 0.000 0.512 205 I N -0.583 119.871 120.570 -0.194 0.000 3.345 205 I HA 0.023 4.189 4.170 -0.007 0.000 0.258 205 I C 1.922 178.016 176.117 -0.038 0.000 1.134 205 I CA 0.263 61.508 61.300 -0.091 0.000 1.457 205 I CB -0.370 37.614 38.000 -0.027 0.000 1.425 205 I HN 0.328 nan 8.210 nan 0.000 0.461 206 Y N 1.173 121.475 120.300 0.003 0.000 2.574 206 Y HA 0.088 4.634 4.550 -0.007 0.000 0.294 206 Y C 1.637 177.543 175.900 0.011 0.000 1.142 206 Y CA 0.847 58.953 58.100 0.011 0.000 1.314 206 Y CB -0.896 37.578 38.460 0.023 0.000 0.991 206 Y HN 0.090 nan 8.280 nan 0.000 0.555 207 L N 0.315 121.514 121.223 -0.041 0.000 2.664 207 L HA 0.472 4.808 4.340 -0.007 0.000 0.233 207 L C 1.255 178.121 176.870 -0.006 0.000 1.113 207 L CA -0.161 54.691 54.840 0.020 0.000 0.896 207 L CB -0.197 41.819 42.059 -0.072 0.000 1.163 207 L HN 0.250 nan 8.230 nan 0.000 0.497 208 A N 0.161 122.965 122.820 -0.027 0.000 2.462 208 A HA 0.010 4.325 4.320 -0.007 0.000 0.243 208 A C 0.863 178.449 177.584 0.003 0.000 1.076 208 A CA -0.197 51.826 52.037 -0.023 0.000 0.773 208 A CB 0.206 19.185 19.000 -0.035 0.000 1.010 208 A HN 0.200 nan 8.150 nan 0.000 0.493 209 D N 0.382 120.781 120.400 -0.001 0.000 2.182 209 D HA -0.107 4.528 4.640 -0.007 0.000 0.201 209 D C 0.122 176.428 176.300 0.010 0.000 0.986 209 D CA 1.458 55.463 54.000 0.007 0.000 0.847 209 D CB 0.169 40.971 40.800 0.003 0.000 0.942 209 D HN 0.523 nan 8.370 nan 0.000 0.467 210 N N -0.419 118.283 118.700 0.003 0.000 2.716 210 N HA 0.130 4.866 4.740 -0.007 0.000 0.253 210 N C -2.218 173.293 175.510 0.001 0.000 1.170 210 N CA -1.689 51.365 53.050 0.006 0.000 0.807 210 N CB 1.859 40.348 38.487 0.002 0.000 1.183 210 N HN -0.272 nan 8.380 nan 0.000 0.524 211 P HA -0.135 nan 4.420 nan 0.000 0.215 211 P C 1.092 178.395 177.300 0.004 0.000 1.157 211 P CA 1.539 64.647 63.100 0.013 0.000 0.874 211 P CB 0.382 32.105 31.700 0.039 0.000 0.790 212 A N -0.070 122.773 122.820 0.039 0.000 1.883 212 A HA -0.188 4.128 4.320 -0.007 0.000 0.217 212 A C 2.355 179.910 177.584 -0.048 0.000 1.186 212 A CA 2.426 54.519 52.037 0.092 0.000 0.624 212 A CB -1.682 17.418 19.000 0.168 0.000 0.822 212 A HN 0.208 nan 8.150 nan 0.000 0.444 213 A N -0.341 122.458 122.820 -0.035 0.000 1.933 213 A HA 0.161 4.476 4.320 -0.007 0.000 0.218 213 A C 2.499 180.008 177.584 -0.124 0.000 1.175 213 A CA 2.135 54.128 52.037 -0.074 0.000 0.628 213 A CB -0.989 17.990 19.000 -0.034 0.000 0.814 213 A HN 1.070 nan 8.150 nan 0.000 0.444 214 A N -0.019 122.740 122.820 -0.101 0.000 1.858 214 A HA 0.144 4.460 4.320 -0.007 0.000 0.216 214 A C 2.550 180.040 177.584 -0.157 0.000 1.190 214 A CA 2.245 54.218 52.037 -0.106 0.000 0.617 214 A CB -1.166 17.788 19.000 -0.076 0.000 0.827 214 A HN 1.074 nan 8.150 nan 0.000 0.443 215 A N -0.092 122.608 122.820 -0.199 0.000 1.883 215 A HA 0.104 4.419 4.320 -0.007 0.000 0.217 215 A C 2.557 179.869 177.584 -0.454 0.000 1.186 215 A CA 2.462 54.335 52.037 -0.273 0.000 0.624 215 A CB -1.237 17.615 19.000 -0.247 0.000 0.822 215 A HN 1.191 nan 8.150 nan 0.000 0.444 216 A N -0.535 121.864 122.820 -0.702 0.000 1.892 216 A HA -0.005 4.311 4.320 -0.007 0.000 0.218 216 A C 2.461 179.874 177.584 -0.285 0.000 1.188 216 A CA 2.300 53.951 52.037 -0.644 0.000 0.631 216 A CB -1.535 17.184 19.000 -0.467 0.000 0.822 216 A HN 0.842 nan 8.150 nan 0.000 0.447 217 G N -0.244 108.434 108.800 -0.203 0.000 2.418 217 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.217 217 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.217 217 G C 1.536 176.373 174.900 -0.104 0.000 1.158 217 G CA 1.085 46.112 45.100 -0.122 0.000 0.771 217 G HN 0.500 nan 8.290 nan 0.000 0.545 218 I N 0.607 121.107 120.570 -0.116 0.000 2.163 218 I HA -0.163 4.002 4.170 -0.007 0.000 0.243 218 I C 2.655 178.729 176.117 -0.072 0.000 1.085 218 I CA 0.943 62.193 61.300 -0.084 0.000 1.347 218 I CB -0.222 37.730 38.000 -0.080 0.000 1.044 218 I HN 0.146 nan 8.210 nan 0.000 0.408 219 I N 0.528 121.042 120.570 -0.093 0.000 2.361 219 I HA -0.274 3.891 4.170 -0.007 0.000 0.251 219 I C 2.553 178.646 176.117 -0.040 0.000 1.133 219 I CA 1.262 62.529 61.300 -0.054 0.000 1.413 219 I CB -0.326 37.643 38.000 -0.052 0.000 1.073 219 I HN 0.258 nan 8.210 nan 0.000 0.424 220 E N 1.316 121.482 120.200 -0.055 0.000 2.106 220 E HA -0.190 4.156 4.350 -0.007 0.000 0.192 220 E C 2.178 178.760 176.600 -0.031 0.000 0.984 220 E CA 1.687 58.065 56.400 -0.037 0.000 0.806 220 E CB -0.107 29.567 29.700 -0.043 0.000 0.750 220 E HN 0.471 nan 8.360 nan 0.000 0.458 221 S N 0.047 115.724 115.700 -0.037 0.000 2.481 221 S HA -0.095 4.371 4.470 -0.007 0.000 0.231 221 S C 1.712 176.296 174.600 -0.027 0.000 0.996 221 S CA 0.813 58.994 58.200 -0.032 0.000 0.942 221 S CB -0.584 62.595 63.200 -0.035 0.000 0.768 221 S HN 0.539 nan 8.310 nan 0.000 0.520 222 I N -1.684 118.871 120.570 -0.025 0.000 4.050 222 I HA 0.366 4.532 4.170 -0.007 0.000 0.327 222 I C 1.471 177.580 176.117 -0.014 0.000 1.473 222 I CA -0.663 60.624 61.300 -0.022 0.000 1.124 222 I CB 0.105 38.092 38.000 -0.021 0.000 1.129 222 I HN 0.073 nan 8.210 nan 0.000 0.428 223 K N 0.938 121.332 120.400 -0.011 0.000 2.127 223 K HA -0.211 4.104 4.320 -0.007 0.000 0.208 223 K C 0.588 177.186 176.600 -0.003 0.000 1.047 223 K CA 2.387 58.672 56.287 -0.003 0.000 0.927 223 K CB -0.714 31.785 32.500 -0.002 0.000 0.716 223 K HN 0.322 nan 8.250 nan 0.000 0.450 224 D N 0.794 121.188 120.400 -0.009 0.000 2.378 224 D HA -0.009 4.626 4.640 -0.007 0.000 0.222 224 D C 1.235 177.527 176.300 -0.013 0.000 0.980 224 D CA 0.725 54.718 54.000 -0.011 0.000 0.907 224 D CB 0.093 40.884 40.800 -0.016 0.000 0.899 224 D HN 0.252 nan 8.370 nan 0.000 0.527 225 L N -0.430 120.785 121.223 -0.013 0.000 2.693 225 L HA 0.215 4.551 4.340 -0.007 0.000 0.235 225 L C -0.169 176.701 176.870 -0.000 0.000 1.127 225 L CA -0.151 54.680 54.840 -0.014 0.000 0.914 225 L CB 0.302 42.346 42.059 -0.025 0.000 1.193 225 L HN -0.018 nan 8.230 nan 0.000 0.502 226 L N 0.000 121.227 121.223 0.006 0.000 2.949 226 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 226 L CA 0.000 54.850 54.840 0.017 0.000 0.813 226 L CB 0.000 42.072 42.059 0.023 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502