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 1puo_1_B DATA FIRST_RESID 5 DATA SEQUENCE ETcPIFYDVF FAVANGNELL LDLSLTKVNA TEPERTAMKK IQDcYVENGL DATA SEQUENCE ISRVLDGLVM TTISSSKDcM XXXXXXXXXX XXXXXXXXEI cPAVKRDVDL DATA SEQUENCE FLTGTPDEYV EQVAQYKALP VVLENARILK NcVDAKMTEE DKENALSLLD DATA SEQUENCE KIYTSPLcLE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.623 176.600 0.038 0.000 1.382 5 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 5 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 6 T N 2.462 117.043 114.554 0.045 0.000 2.919 6 T HA 0.165 4.492 4.350 -0.037 0.000 0.302 6 T C 0.474 175.323 174.700 0.249 0.000 1.031 6 T CA 0.735 62.903 62.100 0.114 0.000 1.127 6 T CB 0.686 69.616 68.868 0.104 0.000 0.952 6 T HN 0.519 nan 8.240 nan 0.000 0.540 7 c N 5.990 124.708 118.600 0.198 0.000 2.955 7 c HA -0.089 4.459 4.570 -0.037 0.000 0.234 7 c C -0.981 173.307 174.090 0.330 0.000 1.398 7 c CA -1.117 55.346 56.329 0.224 0.000 2.269 7 c CB -1.652 40.963 42.510 0.175 0.000 1.470 7 c HN 0.765 nan 8.230 nan 0.000 0.438 8 P HA -0.155 nan 4.420 nan 0.000 0.216 8 P C 1.546 178.985 177.300 0.233 0.000 1.153 8 P CA 1.504 64.759 63.100 0.258 0.000 0.858 8 P CB 0.007 31.789 31.700 0.136 0.000 0.789 9 I N -1.558 119.111 120.570 0.164 0.000 2.286 9 I HA -0.198 3.950 4.170 -0.037 0.000 0.248 9 I C 2.053 178.224 176.117 0.091 0.000 1.115 9 I CA 1.091 62.453 61.300 0.105 0.000 1.392 9 I CB -0.945 37.098 38.000 0.073 0.000 1.065 9 I HN -0.185 nan 8.210 nan 0.000 0.418 10 F N 0.457 120.388 119.950 -0.032 0.000 2.095 10 F HA -0.310 4.187 4.527 -0.050 0.000 0.298 10 F C 2.023 177.709 175.800 -0.190 0.000 1.104 10 F CA 1.908 59.807 58.000 -0.169 0.000 1.232 10 F CB -0.661 38.162 39.000 -0.296 0.000 0.987 10 F HN 0.147 nan 8.300 nan 0.000 0.475 11 Y N 0.584 121.009 120.300 0.208 0.000 2.373 11 Y HA -0.155 4.388 4.550 -0.013 0.000 0.293 11 Y C 2.293 178.265 175.900 0.119 0.000 1.129 11 Y CA 1.204 59.407 58.100 0.172 0.000 1.226 11 Y CB -0.914 37.682 38.460 0.228 0.000 1.000 11 Y HN 0.095 nan 8.280 nan 0.000 0.549 12 D N -0.501 119.996 120.400 0.162 0.000 2.117 12 D HA -0.144 4.474 4.640 -0.037 0.000 0.197 12 D C 2.335 178.661 176.300 0.043 0.000 0.987 12 D CA 1.257 55.305 54.000 0.081 0.000 0.829 12 D CB -0.403 40.418 40.800 0.034 0.000 0.961 12 D HN 0.173 nan 8.370 nan 0.000 0.460 13 V N 0.861 120.741 119.914 -0.056 0.000 2.379 13 V HA -0.188 3.909 4.120 -0.037 0.000 0.245 13 V C 2.126 178.120 176.094 -0.166 0.000 1.044 13 V CA 0.967 63.193 62.300 -0.123 0.000 1.036 13 V CB -0.495 31.218 31.823 -0.183 0.000 0.664 13 V HN 0.060 nan 8.190 nan 0.000 0.453 14 F N 0.572 120.282 119.950 -0.401 0.000 2.126 14 F HA -0.229 4.261 4.527 -0.062 0.000 0.299 14 F C 2.081 177.747 175.800 -0.224 0.000 1.096 14 F CA 1.708 59.467 58.000 -0.401 0.000 1.255 14 F CB -0.606 38.133 39.000 -0.436 0.000 0.997 14 F HN 0.214 nan 8.300 nan 0.000 0.479 15 F N 0.806 120.583 119.950 -0.289 0.000 2.134 15 F HA -0.090 4.410 4.527 -0.046 0.000 0.299 15 F C 2.327 177.924 175.800 -0.337 0.000 1.097 15 F CA 1.710 59.520 58.000 -0.318 0.000 1.264 15 F CB -0.980 37.959 39.000 -0.101 0.000 1.001 15 F HN 0.011 nan 8.300 nan 0.000 0.479 16 A N -0.140 122.675 122.820 -0.009 0.000 1.877 16 A HA -0.128 4.170 4.320 -0.037 0.000 0.216 16 A C 2.317 179.746 177.584 -0.257 0.000 1.186 16 A CA 2.047 54.038 52.037 -0.077 0.000 0.620 16 A CB -1.391 17.599 19.000 -0.017 0.000 0.822 16 A HN 0.273 nan 8.150 nan 0.000 0.443 17 V N -0.158 119.552 119.914 -0.340 0.000 2.237 17 V HA -0.258 3.840 4.120 -0.037 0.000 0.245 17 V C 3.075 178.761 176.094 -0.681 0.000 1.046 17 V CA 2.136 64.192 62.300 -0.406 0.000 1.007 17 V CB -1.290 30.308 31.823 -0.374 0.000 0.638 17 V HN 0.614 nan 8.190 nan 0.000 0.445 18 A N -0.200 121.961 122.820 -1.097 0.000 1.972 18 A HA -0.191 4.107 4.320 -0.037 0.000 0.219 18 A C 1.961 179.141 177.584 -0.674 0.000 1.169 18 A CA 1.829 53.103 52.037 -1.272 0.000 0.635 18 A CB -0.539 17.563 19.000 -1.497 0.000 0.810 18 A HN 0.638 nan 8.150 nan 0.000 0.446 19 N N -1.138 117.174 118.700 -0.646 0.000 2.353 19 N HA 0.098 4.816 4.740 -0.037 0.000 0.185 19 N C 1.048 176.399 175.510 -0.264 0.000 1.098 19 N CA 0.873 53.636 53.050 -0.479 0.000 0.872 19 N CB 0.380 38.444 38.487 -0.705 0.000 0.970 19 N HN 0.597 nan 8.380 nan 0.000 0.467 20 G N 1.759 110.421 108.800 -0.230 0.000 2.147 20 G HA2 -0.259 3.679 3.960 -0.037 0.000 0.244 20 G HA3 -0.259 3.679 3.960 -0.037 0.000 0.244 20 G C -0.091 174.758 174.900 -0.084 0.000 1.005 20 G CA -0.165 44.865 45.100 -0.116 0.000 0.713 20 G HN 0.396 nan 8.290 nan 0.000 0.515 21 N N 0.379 119.024 118.700 -0.091 0.000 2.414 21 N HA 0.250 4.968 4.740 -0.037 0.000 0.256 21 N C 1.108 176.601 175.510 -0.029 0.000 1.029 21 N CA 0.266 53.292 53.050 -0.039 0.000 0.948 21 N CB 0.980 39.465 38.487 -0.003 0.000 1.102 21 N HN 0.511 nan 8.380 nan 0.000 0.496 22 E N 3.483 123.671 120.200 -0.020 0.000 2.107 22 E HA -0.157 4.171 4.350 -0.037 0.000 0.191 22 E C 1.685 178.279 176.600 -0.011 0.000 0.982 22 E CA 0.663 57.053 56.400 -0.017 0.000 0.809 22 E CB 0.128 29.821 29.700 -0.012 0.000 0.756 22 E HN 0.596 nan 8.360 nan 0.000 0.459 23 L N 0.914 122.134 121.223 -0.005 0.000 1.994 23 L HA -0.151 4.167 4.340 -0.037 0.000 0.208 23 L C 2.096 178.966 176.870 -0.001 0.000 1.071 23 L CA 1.678 56.516 54.840 -0.002 0.000 0.745 23 L CB -0.600 41.459 42.059 0.001 0.000 0.892 23 L HN 0.258 nan 8.230 nan 0.000 0.431 24 L N -1.240 119.988 121.223 0.008 0.000 2.042 24 L HA -0.231 4.086 4.340 -0.037 0.000 0.210 24 L C 2.522 179.392 176.870 0.001 0.000 1.076 24 L CA 1.100 55.949 54.840 0.015 0.000 0.749 24 L CB -0.726 41.368 42.059 0.058 0.000 0.893 24 L HN 0.372 nan 8.230 nan 0.000 0.432 25 L N -0.093 121.123 121.223 -0.011 0.000 2.017 25 L HA -0.241 4.077 4.340 -0.037 0.000 0.208 25 L C 2.119 178.977 176.870 -0.021 0.000 1.073 25 L CA 1.932 56.757 54.840 -0.026 0.000 0.745 25 L CB -0.772 41.264 42.059 -0.038 0.000 0.894 25 L HN 0.208 nan 8.230 nan 0.000 0.432 26 D N -0.680 119.711 120.400 -0.015 0.000 2.117 26 D HA -0.164 4.453 4.640 -0.037 0.000 0.197 26 D C 2.345 178.638 176.300 -0.012 0.000 0.987 26 D CA 1.434 55.426 54.000 -0.013 0.000 0.829 26 D CB -0.096 40.698 40.800 -0.010 0.000 0.961 26 D HN 0.358 nan 8.370 nan 0.000 0.460 27 L N 0.409 121.626 121.223 -0.010 0.000 2.046 27 L HA -0.155 4.163 4.340 -0.037 0.000 0.208 27 L C 2.537 179.401 176.870 -0.010 0.000 1.077 27 L CA 0.874 55.709 54.840 -0.009 0.000 0.747 27 L CB -0.245 41.809 42.059 -0.008 0.000 0.896 27 L HN -0.077 nan 8.230 nan 0.000 0.432 28 S N -0.391 115.302 115.700 -0.013 0.000 2.395 28 S HA -0.004 4.443 4.470 -0.037 0.000 0.225 28 S C 1.939 176.528 174.600 -0.018 0.000 1.027 28 S CA 0.771 58.962 58.200 -0.015 0.000 0.965 28 S CB -0.104 63.085 63.200 -0.019 0.000 0.812 28 S HN 0.270 nan 8.310 nan 0.000 0.482 29 L N 1.050 122.260 121.223 -0.021 0.000 2.083 29 L HA -0.113 4.204 4.340 -0.037 0.000 0.209 29 L C 2.548 179.408 176.870 -0.016 0.000 1.083 29 L CA 1.109 55.936 54.840 -0.023 0.000 0.752 29 L CB -1.196 40.850 42.059 -0.023 0.000 0.899 29 L HN 0.304 nan 8.230 nan 0.000 0.433 30 T N -0.584 113.963 114.554 -0.012 0.000 2.746 30 T HA -0.141 4.187 4.350 -0.037 0.000 0.267 30 T C 1.891 176.587 174.700 -0.007 0.000 1.039 30 T CA 1.035 63.129 62.100 -0.009 0.000 1.142 30 T CB -0.054 68.809 68.868 -0.007 0.000 0.866 30 T HN 0.135 nan 8.240 nan 0.000 0.444 31 K N 1.519 121.915 120.400 -0.007 0.000 2.211 31 K HA 0.017 4.315 4.320 -0.037 0.000 0.203 31 K C 1.983 178.582 176.600 -0.003 0.000 1.050 31 K CA 0.680 56.965 56.287 -0.003 0.000 0.945 31 K CB -0.865 31.634 32.500 -0.001 0.000 0.732 31 K HN 0.509 nan 8.250 nan 0.000 0.451 32 V N -0.804 119.105 119.914 -0.008 0.000 3.249 32 V HA 0.213 4.311 4.120 -0.037 0.000 0.338 32 V C -0.489 175.599 176.094 -0.010 0.000 1.363 32 V CA -0.498 61.797 62.300 -0.009 0.000 1.205 32 V CB -1.033 30.780 31.823 -0.017 0.000 1.164 32 V HN 0.246 nan 8.190 nan 0.000 0.458 33 N N 0.038 118.734 118.700 -0.008 0.000 2.754 33 N HA -0.176 4.541 4.740 -0.037 0.000 0.248 33 N C 0.456 175.960 175.510 -0.009 0.000 1.093 33 N CA 1.096 54.142 53.050 -0.007 0.000 0.699 33 N CB -1.563 36.922 38.487 -0.004 0.000 1.016 33 N HN 1.125 nan 8.380 nan 0.000 0.552 34 A N 0.475 123.287 122.820 -0.013 0.000 2.498 34 A HA 0.390 4.687 4.320 -0.037 0.000 0.239 34 A C 1.298 178.876 177.584 -0.010 0.000 1.068 34 A CA 0.682 52.710 52.037 -0.014 0.000 0.766 34 A CB 0.264 19.254 19.000 -0.018 0.000 1.003 34 A HN 0.446 nan 8.150 nan 0.000 0.497 35 T N -0.139 114.410 114.554 -0.009 0.000 2.788 35 T HA 0.318 4.646 4.350 -0.037 0.000 0.280 35 T C 0.793 175.488 174.700 -0.007 0.000 0.984 35 T CA -0.235 61.861 62.100 -0.007 0.000 0.972 35 T CB 0.672 69.537 68.868 -0.006 0.000 1.039 35 T HN 0.576 nan 8.240 nan 0.000 0.530 36 E N 0.810 121.007 120.200 -0.006 0.000 2.077 36 E HA -0.003 4.325 4.350 -0.037 0.000 0.193 36 E C -0.528 176.069 176.600 -0.006 0.000 0.989 36 E CA 1.151 57.547 56.400 -0.006 0.000 0.800 36 E CB -1.754 27.944 29.700 -0.005 0.000 0.746 36 E HN 0.580 nan 8.360 nan 0.000 0.452 37 P HA -0.090 nan 4.420 nan 0.000 0.218 37 P C 1.083 178.380 177.300 -0.005 0.000 1.149 37 P CA 1.148 64.246 63.100 -0.005 0.000 0.817 37 P CB 0.029 31.726 31.700 -0.004 0.000 0.785 38 E N -0.423 119.773 120.200 -0.007 0.000 2.077 38 E HA -0.153 4.175 4.350 -0.037 0.000 0.193 38 E C 2.192 178.786 176.600 -0.010 0.000 0.989 38 E CA 0.872 57.266 56.400 -0.010 0.000 0.800 38 E CB -0.249 29.443 29.700 -0.013 0.000 0.746 38 E HN 0.214 nan 8.360 nan 0.000 0.452 39 R N 0.176 120.670 120.500 -0.010 0.000 2.073 39 R HA -0.092 4.226 4.340 -0.037 0.000 0.234 39 R C 2.508 178.804 176.300 -0.006 0.000 1.134 39 R CA 1.673 57.767 56.100 -0.010 0.000 0.952 39 R CB -0.543 29.752 30.300 -0.009 0.000 0.850 39 R HN 0.136 nan 8.270 nan 0.000 0.433 40 T N 1.107 115.658 114.554 -0.005 0.000 2.665 40 T HA -0.212 4.116 4.350 -0.037 0.000 0.268 40 T C 1.929 176.629 174.700 0.000 0.000 1.035 40 T CA 1.672 63.771 62.100 -0.003 0.000 1.151 40 T CB -0.305 68.561 68.868 -0.003 0.000 0.862 40 T HN 0.417 nan 8.240 nan 0.000 0.438 41 A N 1.693 124.513 122.820 -0.000 0.000 1.877 41 A HA -0.081 4.217 4.320 -0.037 0.000 0.216 41 A C 2.304 179.897 177.584 0.014 0.000 1.186 41 A CA 1.518 53.558 52.037 0.004 0.000 0.620 41 A CB -0.550 18.451 19.000 0.002 0.000 0.822 41 A HN 0.320 nan 8.150 nan 0.000 0.443 42 M N -0.379 119.227 119.600 0.010 0.000 2.229 42 M HA -0.070 4.387 4.480 -0.037 0.000 0.264 42 M C 1.834 178.145 176.300 0.019 0.000 1.063 42 M CA 1.444 56.752 55.300 0.014 0.000 1.114 42 M CB -1.141 31.454 32.600 -0.009 0.000 1.387 42 M HN 0.397 nan 8.290 nan 0.000 0.420 43 K N 0.071 120.477 120.400 0.010 0.000 2.217 43 K HA -0.080 4.218 4.320 -0.037 0.000 0.202 43 K C 2.033 178.648 176.600 0.025 0.000 1.051 43 K CA 0.824 57.118 56.287 0.011 0.000 0.952 43 K CB 0.063 32.564 32.500 0.002 0.000 0.736 43 K HN 0.321 nan 8.250 nan 0.000 0.453 44 K N 0.640 121.055 120.400 0.025 0.000 2.103 44 K HA -0.051 4.247 4.320 -0.037 0.000 0.204 44 K C 2.036 178.670 176.600 0.058 0.000 1.052 44 K CA 1.027 57.330 56.287 0.027 0.000 0.945 44 K CB -0.072 32.434 32.500 0.010 0.000 0.722 44 K HN 0.106 nan 8.250 nan 0.000 0.443 45 I N 1.317 121.940 120.570 0.088 0.000 2.142 45 I HA -0.327 3.820 4.170 -0.037 0.000 0.240 45 I C 2.834 179.107 176.117 0.259 0.000 1.078 45 I CA 1.321 62.732 61.300 0.184 0.000 1.343 45 I CB -0.335 37.803 38.000 0.231 0.000 1.046 45 I HN 0.251 nan 8.210 nan 0.000 0.405 46 Q N 0.943 120.838 119.800 0.158 0.000 2.077 46 Q HA -0.292 4.026 4.340 -0.037 0.000 0.206 46 Q C 1.745 177.826 176.000 0.135 0.000 0.989 46 Q CA 2.229 58.103 55.803 0.119 0.000 0.853 46 Q CB -0.023 28.721 28.738 0.012 0.000 0.907 46 Q HN 0.452 nan 8.270 nan 0.000 0.418 47 D N -0.314 120.136 120.400 0.083 0.000 2.149 47 D HA -0.163 4.455 4.640 -0.037 0.000 0.198 47 D C 1.932 178.264 176.300 0.054 0.000 0.990 47 D CA 1.112 55.144 54.000 0.053 0.000 0.839 47 D CB -0.528 40.289 40.800 0.028 0.000 0.948 47 D HN 0.351 nan 8.370 nan 0.000 0.460 48 c N 0.203 118.837 118.600 0.058 0.000 2.413 48 c HA -0.176 4.372 4.570 -0.037 0.000 0.276 48 c C 2.544 176.601 174.090 -0.056 0.000 1.248 48 c CA 0.282 56.605 56.329 -0.011 0.000 1.742 48 c CB -1.232 41.254 42.510 -0.039 0.000 2.017 48 c HN 0.372 nan 8.230 nan 0.000 0.481 49 Y N 0.465 120.772 120.300 0.012 0.000 2.145 49 Y HA -0.182 4.341 4.550 -0.045 0.000 0.286 49 Y C 2.539 178.417 175.900 -0.037 0.000 1.145 49 Y CA 1.696 59.783 58.100 -0.022 0.000 1.148 49 Y CB -0.877 37.539 38.460 -0.073 0.000 0.981 49 Y HN 0.099 nan 8.280 nan 0.000 0.507 50 V N 0.208 120.192 119.914 0.118 0.000 2.287 50 V HA -0.323 3.775 4.120 -0.037 0.000 0.248 50 V C 1.911 178.020 176.094 0.024 0.000 1.053 50 V CA 2.277 64.605 62.300 0.045 0.000 1.027 50 V CB -0.616 31.222 31.823 0.025 0.000 0.646 50 V HN 0.428 nan 8.190 nan 0.000 0.447 51 E N -0.079 120.131 120.200 0.016 0.000 2.338 51 E HA -0.125 4.203 4.350 -0.037 0.000 0.197 51 E C 1.603 178.201 176.600 -0.004 0.000 1.007 51 E CA 0.689 57.090 56.400 0.002 0.000 0.849 51 E CB -0.110 29.588 29.700 -0.004 0.000 0.774 51 E HN 0.583 nan 8.360 nan 0.000 0.506 52 N N -0.008 118.687 118.700 -0.009 0.000 2.236 52 N HA 0.069 4.787 4.740 -0.037 0.000 0.196 52 N C 0.395 175.905 175.510 0.001 0.000 1.114 52 N CA 0.717 53.759 53.050 -0.013 0.000 0.859 52 N CB 1.344 39.806 38.487 -0.041 0.000 0.982 52 N HN 0.126 nan 8.380 nan 0.000 0.493 53 G N 1.005 109.811 108.800 0.009 0.000 2.756 53 G HA2 -0.249 3.688 3.960 -0.037 0.000 0.678 53 G HA3 -0.249 3.688 3.960 -0.037 0.000 0.678 53 G C 0.413 175.321 174.900 0.013 0.000 1.349 53 G CA -0.335 44.770 45.100 0.009 0.000 0.847 53 G HN 0.152 nan 8.290 nan 0.000 0.548 54 L N 0.246 121.471 121.223 0.005 0.000 2.056 54 L HA 0.183 4.501 4.340 -0.037 0.000 0.207 54 L C 2.597 179.471 176.870 0.008 0.000 1.078 54 L CA 2.782 57.621 54.840 -0.001 0.000 0.749 54 L CB -0.793 41.262 42.059 -0.007 0.000 0.901 54 L HN 0.782 nan 8.230 nan 0.000 0.433 55 I N -1.312 119.266 120.570 0.013 0.000 2.353 55 I HA -0.220 3.928 4.170 -0.037 0.000 0.248 55 I C 2.676 178.813 176.117 0.033 0.000 1.119 55 I CA 1.459 62.771 61.300 0.020 0.000 1.417 55 I CB -0.274 37.736 38.000 0.017 0.000 1.078 55 I HN 0.408 nan 8.210 nan 0.000 0.421 56 S N 0.532 116.252 115.700 0.033 0.000 2.370 56 S HA -0.229 4.219 4.470 -0.037 0.000 0.226 56 S C 2.272 176.922 174.600 0.083 0.000 1.033 56 S CA 1.474 59.701 58.200 0.044 0.000 1.011 56 S CB -0.287 62.925 63.200 0.021 0.000 0.852 56 S HN 0.463 nan 8.310 nan 0.000 0.457 57 R N 0.080 120.634 120.500 0.089 0.000 2.090 57 R HA 0.021 4.339 4.340 -0.037 0.000 0.228 57 R C 2.292 178.631 176.300 0.065 0.000 1.110 57 R CA 1.346 57.519 56.100 0.121 0.000 0.973 57 R CB -0.656 29.674 30.300 0.050 0.000 0.869 57 R HN 0.337 nan 8.270 nan 0.000 0.440 58 V N 1.854 121.792 119.914 0.040 0.000 2.343 58 V HA -0.230 3.868 4.120 -0.037 0.000 0.247 58 V C 2.336 178.475 176.094 0.075 0.000 1.051 58 V CA 1.686 64.011 62.300 0.042 0.000 1.036 58 V CB -0.402 31.438 31.823 0.029 0.000 0.654 58 V HN 0.264 nan 8.190 nan 0.000 0.451 59 L N -0.240 121.030 121.223 0.078 0.000 2.093 59 L HA -0.190 4.127 4.340 -0.037 0.000 0.208 59 L C 2.300 179.242 176.870 0.119 0.000 1.085 59 L CA 2.023 56.913 54.840 0.083 0.000 0.755 59 L CB -0.601 41.499 42.059 0.068 0.000 0.904 59 L HN 0.393 nan 8.230 nan 0.000 0.435 60 D N -0.151 120.348 120.400 0.166 0.000 2.144 60 D HA -0.143 4.475 4.640 -0.037 0.000 0.199 60 D C 2.163 178.647 176.300 0.305 0.000 0.984 60 D CA 1.216 55.364 54.000 0.247 0.000 0.834 60 D CB 0.048 41.075 40.800 0.378 0.000 0.955 60 D HN 0.232 nan 8.370 nan 0.000 0.465 61 G N 0.270 109.239 108.800 0.281 0.000 2.408 61 G HA2 -0.220 3.718 3.960 -0.037 0.000 0.217 61 G HA3 -0.220 3.718 3.960 -0.037 0.000 0.217 61 G C 1.500 176.518 174.900 0.196 0.000 1.150 61 G CA 0.744 46.037 45.100 0.323 0.000 0.776 61 G HN 0.325 nan 8.290 nan 0.000 0.542 62 L N 0.921 122.222 121.223 0.131 0.000 2.046 62 L HA -0.026 4.292 4.340 -0.037 0.000 0.208 62 L C 2.875 179.783 176.870 0.064 0.000 1.077 62 L CA 1.478 56.368 54.840 0.084 0.000 0.747 62 L CB -0.512 41.589 42.059 0.069 0.000 0.896 62 L HN 0.077 nan 8.230 nan 0.000 0.432 63 V N -0.496 119.461 119.914 0.071 0.000 2.295 63 V HA -0.335 3.762 4.120 -0.037 0.000 0.246 63 V C 2.570 178.649 176.094 -0.025 0.000 1.049 63 V CA 2.153 64.472 62.300 0.031 0.000 1.024 63 V CB -0.673 31.180 31.823 0.050 0.000 0.648 63 V HN 0.597 nan 8.190 nan 0.000 0.447 64 M N 0.389 119.975 119.600 -0.023 0.000 2.159 64 M HA -0.148 4.310 4.480 -0.037 0.000 0.263 64 M C 2.041 178.315 176.300 -0.045 0.000 1.063 64 M CA 2.144 57.372 55.300 -0.119 0.000 1.110 64 M CB -0.924 31.436 32.600 -0.400 0.000 1.374 64 M HN 0.373 nan 8.290 nan 0.000 0.411 65 T N -0.431 114.127 114.554 0.007 0.000 2.821 65 T HA -0.084 4.244 4.350 -0.037 0.000 0.267 65 T C 1.682 176.363 174.700 -0.030 0.000 1.046 65 T CA 1.892 63.990 62.100 -0.005 0.000 1.139 65 T CB -0.518 68.366 68.868 0.028 0.000 0.871 65 T HN 0.453 nan 8.240 nan 0.000 0.454 66 T N 2.123 116.660 114.554 -0.027 0.000 2.770 66 T HA 0.103 4.430 4.350 -0.037 0.000 0.263 66 T C 2.004 176.646 174.700 -0.097 0.000 1.039 66 T CA 0.776 62.862 62.100 -0.023 0.000 1.142 66 T CB -0.331 68.549 68.868 0.020 0.000 0.868 66 T HN 0.312 nan 8.240 nan 0.000 0.435 67 I N 1.133 121.556 120.570 -0.245 0.000 2.226 67 I HA -0.149 3.999 4.170 -0.037 0.000 0.245 67 I C 2.630 178.595 176.117 -0.253 0.000 1.100 67 I CA 0.949 61.942 61.300 -0.511 0.000 1.374 67 I CB -0.349 37.267 38.000 -0.641 0.000 1.057 67 I HN 0.169 nan 8.210 nan 0.000 0.413 68 S N 0.338 115.956 115.700 -0.137 0.000 2.402 68 S HA -0.121 4.327 4.470 -0.037 0.000 0.229 68 S C 1.817 176.378 174.600 -0.066 0.000 1.021 68 S CA 1.606 59.767 58.200 -0.065 0.000 0.974 68 S CB -0.210 62.971 63.200 -0.030 0.000 0.800 68 S HN 0.603 nan 8.310 nan 0.000 0.484 69 S N 1.098 116.762 115.700 -0.060 0.000 2.568 69 S HA 0.240 4.687 4.470 -0.037 0.000 0.232 69 S C 0.642 175.237 174.600 -0.008 0.000 0.975 69 S CA -0.315 57.864 58.200 -0.036 0.000 0.949 69 S CB -0.156 63.024 63.200 -0.033 0.000 0.829 69 S HN 0.406 nan 8.310 nan 0.000 0.479 70 S N 1.651 117.351 115.700 0.000 0.000 2.596 70 S HA 0.311 4.758 4.470 -0.037 0.000 0.260 70 S C 1.008 175.638 174.600 0.051 0.000 1.336 70 S CA -0.657 57.580 58.200 0.062 0.000 0.993 70 S CB 0.583 63.877 63.200 0.157 0.000 0.923 70 S HN 0.381 nan 8.310 nan 0.000 0.567 71 K N 0.657 121.096 120.400 0.065 0.000 2.057 71 K HA -0.108 4.190 4.320 -0.037 0.000 0.206 71 K C 1.267 177.890 176.600 0.037 0.000 1.050 71 K CA 1.724 58.035 56.287 0.040 0.000 0.935 71 K CB -0.560 31.959 32.500 0.032 0.000 0.715 71 K HN 0.874 nan 8.250 nan 0.000 0.439 72 D N -0.294 120.143 120.400 0.061 0.000 2.352 72 D HA -0.067 4.551 4.640 -0.037 0.000 0.232 72 D C 0.780 177.097 176.300 0.028 0.000 1.055 72 D CA 0.297 54.326 54.000 0.048 0.000 0.891 72 D CB -0.325 40.516 40.800 0.068 0.000 0.897 72 D HN 0.040 nan 8.370 nan 0.000 0.529 73 c N 0.474 119.084 118.600 0.017 0.000 2.780 73 c HA 0.340 4.887 4.570 -0.037 0.000 0.287 73 c C 0.468 174.552 174.090 -0.010 0.000 1.288 73 c CA -0.575 55.748 56.329 -0.010 0.000 1.713 73 c CB -1.384 41.110 42.510 -0.027 0.000 1.955 73 c HN 0.360 nan 8.230 nan 0.000 0.613 94 I N 3.430 123.930 120.570 -0.117 0.000 2.710 94 I HA 0.012 4.160 4.170 -0.037 0.000 0.286 94 I C 0.400 176.377 176.117 -0.233 0.000 1.181 94 I CA 0.253 61.413 61.300 -0.234 0.000 1.430 94 I CB 0.242 37.945 38.000 -0.496 0.000 1.367 94 I HN 0.631 nan 8.210 nan 0.000 0.577 95 c N 10.086 128.577 118.600 -0.182 0.000 2.633 95 c HA 0.173 4.721 4.570 -0.037 0.000 0.415 95 c C -0.923 173.049 174.090 -0.197 0.000 1.393 95 c CA -1.039 55.204 56.329 -0.145 0.000 1.700 95 c CB -0.250 42.202 42.510 -0.098 0.000 2.541 95 c HN 0.787 nan 8.230 nan 0.000 0.603 96 P HA -0.121 nan 4.420 nan 0.000 0.216 96 P C 1.464 178.695 177.300 -0.115 0.000 1.150 96 P CA 2.552 65.563 63.100 -0.147 0.000 0.843 96 P CB 0.000 31.647 31.700 -0.089 0.000 0.787 97 A N -0.899 121.874 122.820 -0.077 0.000 1.972 97 A HA -0.137 4.160 4.320 -0.037 0.000 0.219 97 A C 2.294 179.813 177.584 -0.108 0.000 1.169 97 A CA 1.582 53.596 52.037 -0.039 0.000 0.635 97 A CB -1.576 17.429 19.000 0.007 0.000 0.810 97 A HN 0.045 nan 8.150 nan 0.000 0.446 98 V N 0.165 119.970 119.914 -0.180 0.000 2.307 98 V HA -0.244 3.854 4.120 -0.037 0.000 0.245 98 V C 2.515 178.477 176.094 -0.221 0.000 1.045 98 V CA 2.294 64.455 62.300 -0.232 0.000 1.024 98 V CB -0.619 31.003 31.823 -0.335 0.000 0.651 98 V HN 0.699 nan 8.190 nan 0.000 0.449 99 K N 0.337 120.559 120.400 -0.296 0.000 2.063 99 K HA -0.259 4.038 4.320 -0.037 0.000 0.208 99 K C 2.351 178.919 176.600 -0.054 0.000 1.048 99 K CA 1.935 58.077 56.287 -0.243 0.000 0.928 99 K CB -0.168 32.071 32.500 -0.434 0.000 0.713 99 K HN 0.319 nan 8.250 nan 0.000 0.442 100 R N 0.553 121.028 120.500 -0.042 0.000 2.096 100 R HA -0.171 4.147 4.340 -0.037 0.000 0.235 100 R C 1.847 178.208 176.300 0.101 0.000 1.127 100 R CA 2.161 58.282 56.100 0.035 0.000 0.968 100 R CB -0.316 30.009 30.300 0.043 0.000 0.861 100 R HN 0.310 nan 8.270 nan 0.000 0.440 101 D N -0.755 119.700 120.400 0.091 0.000 2.117 101 D HA -0.125 4.493 4.640 -0.037 0.000 0.198 101 D C 1.710 178.144 176.300 0.224 0.000 0.982 101 D CA 1.326 55.434 54.000 0.180 0.000 0.828 101 D CB 0.172 41.026 40.800 0.089 0.000 0.967 101 D HN 0.113 nan 8.370 nan 0.000 0.464 102 V N 0.649 120.662 119.914 0.165 0.000 2.358 102 V HA -0.165 3.933 4.120 -0.037 0.000 0.246 102 V C 1.900 178.128 176.094 0.222 0.000 1.047 102 V CA 1.835 64.269 62.300 0.224 0.000 1.035 102 V CB -0.562 31.426 31.823 0.274 0.000 0.658 102 V HN 0.223 nan 8.190 nan 0.000 0.452 103 D N 0.158 120.660 120.400 0.169 0.000 2.123 103 D HA -0.138 4.480 4.640 -0.037 0.000 0.196 103 D C 1.996 178.369 176.300 0.121 0.000 0.992 103 D CA 1.137 55.217 54.000 0.132 0.000 0.833 103 D CB -0.186 40.674 40.800 0.100 0.000 0.954 103 D HN 0.215 nan 8.370 nan 0.000 0.455 104 L N -0.023 121.296 121.223 0.160 0.000 2.093 104 L HA -0.067 4.251 4.340 -0.037 0.000 0.208 104 L C 2.131 179.068 176.870 0.112 0.000 1.085 104 L CA 0.913 55.859 54.840 0.178 0.000 0.755 104 L CB -1.151 41.080 42.059 0.286 0.000 0.904 104 L HN 0.004 nan 8.230 nan 0.000 0.435 105 F N -0.670 119.183 119.950 -0.161 0.000 2.161 105 F HA -0.239 4.249 4.527 -0.066 0.000 0.300 105 F C 2.032 177.685 175.800 -0.244 0.000 1.089 105 F CA 1.374 59.052 58.000 -0.536 0.000 1.282 105 F CB 0.017 38.717 39.000 -0.501 0.000 1.010 105 F HN 0.014 nan 8.300 nan 0.000 0.485 106 L N -0.586 120.581 121.223 -0.094 0.000 2.168 106 L HA 0.040 4.358 4.340 -0.037 0.000 0.203 106 L C 2.391 179.196 176.870 -0.108 0.000 1.078 106 L CA 2.028 56.787 54.840 -0.135 0.000 0.780 106 L CB -1.277 40.790 42.059 0.013 0.000 0.939 106 L HN 0.368 nan 8.230 nan 0.000 0.451 107 T N -4.859 109.672 114.554 -0.039 0.000 2.975 107 T HA 0.327 4.654 4.350 -0.037 0.000 0.261 107 T C 0.971 175.669 174.700 -0.002 0.000 0.984 107 T CA 0.230 62.319 62.100 -0.018 0.000 0.911 107 T CB -0.006 68.869 68.868 0.012 0.000 1.127 107 T HN 0.126 nan 8.240 nan 0.000 0.514 108 G N 2.211 111.021 108.800 0.017 0.000 2.599 108 G HA2 0.458 4.395 3.960 -0.037 0.000 0.264 108 G HA3 0.458 4.395 3.960 -0.037 0.000 0.264 108 G C 0.238 175.158 174.900 0.033 0.000 1.200 108 G CA -0.087 45.042 45.100 0.049 0.000 0.896 108 G HN 0.531 nan 8.290 nan 0.000 0.536 109 T N -0.961 113.622 114.554 0.048 0.000 2.860 109 T HA 0.263 4.590 4.350 -0.037 0.000 0.299 109 T C -1.462 173.288 174.700 0.083 0.000 1.045 109 T CA -0.996 61.130 62.100 0.043 0.000 1.071 109 T CB 1.547 70.437 68.868 0.038 0.000 0.985 109 T HN 0.162 nan 8.240 nan 0.000 0.537 110 P HA -0.093 nan 4.420 nan 0.000 0.216 110 P C 1.123 178.504 177.300 0.135 0.000 1.153 110 P CA 1.080 64.254 63.100 0.123 0.000 0.858 110 P CB -0.009 31.736 31.700 0.075 0.000 0.789 111 D N -0.626 119.823 120.400 0.082 0.000 2.117 111 D HA -0.152 4.466 4.640 -0.037 0.000 0.197 111 D C 1.917 178.258 176.300 0.068 0.000 0.987 111 D CA 1.077 55.113 54.000 0.060 0.000 0.829 111 D CB -0.496 40.327 40.800 0.039 0.000 0.961 111 D HN 0.331 nan 8.370 nan 0.000 0.460 112 E N -0.447 119.806 120.200 0.089 0.000 2.051 112 E HA -0.211 4.117 4.350 -0.037 0.000 0.192 112 E C 2.039 178.729 176.600 0.149 0.000 0.991 112 E CA 0.752 57.212 56.400 0.100 0.000 0.799 112 E CB -0.221 29.539 29.700 0.099 0.000 0.748 112 E HN 0.325 nan 8.360 nan 0.000 0.449 113 Y N 1.385 121.731 120.300 0.076 0.000 2.145 113 Y HA -0.227 4.308 4.550 -0.026 0.000 0.286 113 Y C 2.126 178.094 175.900 0.113 0.000 1.145 113 Y CA 1.066 59.236 58.100 0.116 0.000 1.148 113 Y CB -0.496 38.056 38.460 0.153 0.000 0.981 113 Y HN -0.192 nan 8.280 nan 0.000 0.507 114 V N 0.830 120.666 119.914 -0.129 0.000 2.358 114 V HA -0.271 3.826 4.120 -0.037 0.000 0.246 114 V C 2.417 178.424 176.094 -0.144 0.000 1.047 114 V CA 2.191 64.356 62.300 -0.225 0.000 1.035 114 V CB -0.677 31.117 31.823 -0.047 0.000 0.658 114 V HN 0.492 nan 8.190 nan 0.000 0.452 115 E N -0.219 119.947 120.200 -0.057 0.000 2.085 115 E HA -0.300 4.028 4.350 -0.037 0.000 0.194 115 E C 2.319 178.895 176.600 -0.040 0.000 0.994 115 E CA 1.475 57.854 56.400 -0.035 0.000 0.801 115 E CB -0.145 29.552 29.700 -0.006 0.000 0.743 115 E HN 0.588 nan 8.360 nan 0.000 0.453 116 Q N 0.587 120.373 119.800 -0.023 0.000 2.079 116 Q HA -0.126 4.191 4.340 -0.037 0.000 0.200 116 Q C 2.234 178.271 176.000 0.063 0.000 0.974 116 Q CA 1.428 57.250 55.803 0.033 0.000 0.840 116 Q CB -0.004 28.798 28.738 0.107 0.000 0.898 116 Q HN 0.285 nan 8.270 nan 0.000 0.430 117 V N 1.493 121.365 119.914 -0.071 0.000 2.407 117 V HA -0.248 3.849 4.120 -0.037 0.000 0.248 117 V C 2.541 178.654 176.094 0.033 0.000 1.055 117 V CA 1.744 64.026 62.300 -0.029 0.000 1.049 117 V CB -1.171 30.508 31.823 -0.240 0.000 0.662 117 V HN 0.445 nan 8.190 nan 0.000 0.455 118 A N -0.749 122.051 122.820 -0.033 0.000 2.019 118 A HA -0.262 4.036 4.320 -0.037 0.000 0.219 118 A C 2.139 179.687 177.584 -0.061 0.000 1.164 118 A CA 1.584 53.601 52.037 -0.034 0.000 0.644 118 A CB -0.452 18.522 19.000 -0.043 0.000 0.805 118 A HN 0.654 nan 8.150 nan 0.000 0.449 119 Q N -2.025 117.702 119.800 -0.122 0.000 2.291 119 Q HA -0.182 4.136 4.340 -0.037 0.000 0.206 119 Q C 1.119 176.866 176.000 -0.422 0.000 0.976 119 Q CA 1.659 57.278 55.803 -0.306 0.000 0.875 119 Q CB -0.202 28.249 28.738 -0.480 0.000 0.927 119 Q HN 0.913 nan 8.270 nan 0.000 0.450 120 Y N -0.769 119.516 120.300 -0.025 0.000 2.535 120 Y HA 0.266 4.796 4.550 -0.034 0.000 0.264 120 Y C 0.235 176.126 175.900 -0.014 0.000 1.087 120 Y CA -0.004 58.086 58.100 -0.017 0.000 1.285 120 Y CB 1.013 39.463 38.460 -0.016 0.000 1.200 120 Y HN -0.220 nan 8.280 nan 0.000 0.514 121 K N 0.170 120.641 120.400 0.118 0.000 2.713 121 K HA 0.548 4.845 4.320 -0.037 0.000 0.304 121 K C -0.639 175.981 176.600 0.032 0.000 1.240 121 K CA 0.113 56.441 56.287 0.069 0.000 1.080 121 K CB 0.491 33.037 32.500 0.076 0.000 1.387 121 K HN -0.026 nan 8.250 nan 0.000 0.527 122 A N 4.656 127.485 122.820 0.014 0.000 2.307 122 A HA 0.279 4.576 4.320 -0.037 0.000 0.218 122 A C 0.285 177.871 177.584 0.004 0.000 1.228 122 A CA -0.272 51.765 52.037 -0.000 0.000 0.857 122 A CB -0.210 18.783 19.000 -0.011 0.000 0.897 122 A HN 0.622 nan 8.150 nan 0.000 0.495 123 L N 0.487 121.717 121.223 0.011 0.000 2.584 123 L HA 0.026 4.344 4.340 -0.037 0.000 0.272 123 L C -1.303 175.573 176.870 0.011 0.000 1.195 123 L CA -1.127 53.720 54.840 0.012 0.000 0.920 123 L CB 0.581 42.651 42.059 0.017 0.000 1.173 123 L HN 0.148 nan 8.230 nan 0.000 0.489 124 P HA -0.229 nan 4.420 nan 0.000 0.216 124 P C 1.665 178.973 177.300 0.013 0.000 1.154 124 P CA 0.950 64.055 63.100 0.009 0.000 0.865 124 P CB 0.246 31.951 31.700 0.008 0.000 0.789 125 V N -0.641 119.282 119.914 0.016 0.000 2.427 125 V HA -0.179 3.919 4.120 -0.037 0.000 0.248 125 V C 2.149 178.259 176.094 0.026 0.000 1.051 125 V CA 1.722 64.034 62.300 0.020 0.000 1.048 125 V CB -0.819 31.016 31.823 0.020 0.000 0.666 125 V HN -0.090 nan 8.190 nan 0.000 0.456 126 V N 0.108 120.038 119.914 0.026 0.000 2.358 126 V HA -0.225 3.873 4.120 -0.037 0.000 0.246 126 V C 2.361 178.470 176.094 0.026 0.000 1.047 126 V CA 2.286 64.605 62.300 0.032 0.000 1.035 126 V CB -0.490 31.352 31.823 0.031 0.000 0.658 126 V HN 0.499 nan 8.190 nan 0.000 0.452 127 L N -0.534 120.697 121.223 0.012 0.000 2.056 127 L HA -0.160 4.157 4.340 -0.037 0.000 0.207 127 L C 2.531 179.413 176.870 0.021 0.000 1.078 127 L CA 1.577 56.417 54.840 0.000 0.000 0.749 127 L CB -0.647 41.407 42.059 -0.008 0.000 0.901 127 L HN 0.358 nan 8.230 nan 0.000 0.433 128 E N 0.146 120.361 120.200 0.025 0.000 2.077 128 E HA -0.242 4.086 4.350 -0.037 0.000 0.193 128 E C 1.998 178.625 176.600 0.045 0.000 0.989 128 E CA 1.202 57.621 56.400 0.031 0.000 0.800 128 E CB -0.149 29.565 29.700 0.024 0.000 0.746 128 E HN 0.428 nan 8.360 nan 0.000 0.452 129 N N 0.400 119.128 118.700 0.047 0.000 2.120 129 N HA -0.174 4.544 4.740 -0.037 0.000 0.188 129 N C 1.869 177.436 175.510 0.095 0.000 1.024 129 N CA 1.163 54.247 53.050 0.058 0.000 0.852 129 N CB 0.013 38.533 38.487 0.055 0.000 1.003 129 N HN 0.094 nan 8.380 nan 0.000 0.424 130 A N 1.545 124.434 122.820 0.116 0.000 1.902 130 A HA -0.153 4.144 4.320 -0.037 0.000 0.217 130 A C 2.269 180.036 177.584 0.305 0.000 1.181 130 A CA 1.161 53.334 52.037 0.226 0.000 0.623 130 A CB -0.653 18.393 19.000 0.076 0.000 0.818 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 R N -0.478 120.127 120.500 0.175 0.000 2.092 131 R HA -0.027 4.290 4.340 -0.037 0.000 0.231 131 R C 1.890 178.262 176.300 0.119 0.000 1.119 131 R CA 1.386 57.581 56.100 0.159 0.000 0.970 131 R CB -0.350 30.004 30.300 0.090 0.000 0.864 131 R HN 0.564 nan 8.270 nan 0.000 0.440 132 I N 0.659 121.281 120.570 0.088 0.000 2.179 132 I HA -0.312 3.835 4.170 -0.037 0.000 0.242 132 I C 2.090 178.231 176.117 0.039 0.000 1.088 132 I CA 1.234 62.562 61.300 0.047 0.000 1.357 132 I CB -0.154 37.862 38.000 0.028 0.000 1.051 132 I HN 0.206 nan 8.210 nan 0.000 0.409 133 L N 0.344 121.610 121.223 0.072 0.000 2.046 133 L HA -0.220 4.098 4.340 -0.037 0.000 0.208 133 L C 2.591 179.516 176.870 0.091 0.000 1.077 133 L CA 1.155 56.029 54.840 0.057 0.000 0.747 133 L CB -0.577 41.516 42.059 0.056 0.000 0.896 133 L HN 0.162 nan 8.230 nan 0.000 0.432 134 K N 0.672 121.172 120.400 0.168 0.000 2.032 134 K HA -0.176 4.122 4.320 -0.037 0.000 0.209 134 K C 1.842 178.364 176.600 -0.129 0.000 1.048 134 K CA 1.615 57.853 56.287 -0.082 0.000 0.927 134 K CB -0.274 32.314 32.500 0.146 0.000 0.712 134 K HN 0.169 nan 8.250 nan 0.000 0.441 135 N N 0.195 118.877 118.700 -0.030 0.000 2.166 135 N HA -0.177 4.540 4.740 -0.037 0.000 0.186 135 N C 1.920 177.389 175.510 -0.067 0.000 1.019 135 N CA 1.337 54.362 53.050 -0.042 0.000 0.856 135 N CB -0.943 37.538 38.487 -0.009 0.000 0.993 135 N HN 0.355 nan 8.380 nan 0.000 0.426 136 c N 0.859 119.421 118.600 -0.064 0.000 2.432 136 c HA -0.055 4.492 4.570 -0.037 0.000 0.277 136 c C 2.862 176.892 174.090 -0.100 0.000 1.249 136 c CA 1.322 57.610 56.329 -0.068 0.000 1.725 136 c CB -1.007 41.467 42.510 -0.060 0.000 2.028 136 c HN 0.373 nan 8.230 nan 0.000 0.477 137 V N -0.192 119.620 119.914 -0.170 0.000 2.427 137 V HA -0.080 4.018 4.120 -0.037 0.000 0.248 137 V C 2.088 178.065 176.094 -0.195 0.000 1.051 137 V CA 2.615 64.788 62.300 -0.212 0.000 1.048 137 V CB -1.067 30.509 31.823 -0.412 0.000 0.666 137 V HN 0.379 nan 8.190 nan 0.000 0.456 138 D N 1.460 121.738 120.400 -0.204 0.000 2.144 138 D HA -0.040 4.578 4.640 -0.037 0.000 0.199 138 D C 2.260 178.506 176.300 -0.089 0.000 0.984 138 D CA 1.980 55.894 54.000 -0.143 0.000 0.834 138 D CB -0.326 40.401 40.800 -0.123 0.000 0.955 138 D HN 0.601 nan 8.370 nan 0.000 0.465 139 A N 0.276 123.050 122.820 -0.076 0.000 1.929 139 A HA -0.112 4.185 4.320 -0.037 0.000 0.216 139 A C 2.074 179.631 177.584 -0.045 0.000 1.176 139 A CA 1.233 53.240 52.037 -0.051 0.000 0.628 139 A CB -0.223 18.752 19.000 -0.041 0.000 0.816 139 A HN 0.101 nan 8.150 nan 0.000 0.444 140 K N -1.330 119.039 120.400 -0.051 0.000 2.137 140 K HA 0.168 4.466 4.320 -0.037 0.000 0.202 140 K C 0.204 176.783 176.600 -0.035 0.000 1.052 140 K CA 0.230 56.495 56.287 -0.037 0.000 0.961 140 K CB -0.037 32.443 32.500 -0.032 0.000 0.741 140 K HN 0.470 nan 8.250 nan 0.000 0.452 141 M N 2.136 121.707 119.600 -0.049 0.000 2.188 141 M HA 0.067 4.525 4.480 -0.037 0.000 0.357 141 M C 0.177 176.454 176.300 -0.039 0.000 1.204 141 M CA -0.540 54.734 55.300 -0.043 0.000 1.095 141 M CB 1.602 34.168 32.600 -0.057 0.000 1.604 141 M HN 0.127 nan 8.290 nan 0.000 0.464 142 T N -1.078 113.460 114.554 -0.027 0.000 2.766 142 T HA 0.152 4.480 4.350 -0.037 0.000 0.295 142 T C 0.945 175.631 174.700 -0.024 0.000 1.024 142 T CA -0.506 61.580 62.100 -0.023 0.000 1.018 142 T CB 0.834 69.693 68.868 -0.016 0.000 1.002 142 T HN 0.731 nan 8.240 nan 0.000 0.532 143 E N 0.163 120.351 120.200 -0.020 0.000 2.097 143 E HA -0.239 4.089 4.350 -0.037 0.000 0.196 143 E C 2.046 178.639 176.600 -0.013 0.000 1.000 143 E CA 1.711 58.100 56.400 -0.017 0.000 0.804 143 E CB -0.109 29.583 29.700 -0.013 0.000 0.740 143 E HN 0.914 nan 8.360 nan 0.000 0.454 144 E N 0.850 121.043 120.200 -0.011 0.000 2.110 144 E HA -0.216 4.111 4.350 -0.037 0.000 0.193 144 E C 1.511 178.106 176.600 -0.008 0.000 0.988 144 E CA 1.222 57.617 56.400 -0.008 0.000 0.804 144 E CB 0.120 29.816 29.700 -0.007 0.000 0.745 144 E HN 0.142 nan 8.360 nan 0.000 0.458 145 D N 0.702 121.095 120.400 -0.011 0.000 2.117 145 D HA -0.149 4.468 4.640 -0.037 0.000 0.197 145 D C 1.826 178.120 176.300 -0.010 0.000 0.987 145 D CA 1.134 55.128 54.000 -0.010 0.000 0.829 145 D CB -0.061 40.730 40.800 -0.014 0.000 0.961 145 D HN 0.216 nan 8.370 nan 0.000 0.460 146 K N 0.587 120.977 120.400 -0.016 0.000 2.097 146 K HA -0.078 4.220 4.320 -0.037 0.000 0.205 146 K C 2.122 178.720 176.600 -0.003 0.000 1.050 146 K CA 0.689 56.966 56.287 -0.017 0.000 0.938 146 K CB 0.041 32.522 32.500 -0.031 0.000 0.718 146 K HN 0.196 nan 8.250 nan 0.000 0.442 147 E N 0.714 120.912 120.200 -0.002 0.000 2.058 147 E HA -0.173 4.155 4.350 -0.037 0.000 0.194 147 E C 1.831 178.434 176.600 0.005 0.000 0.997 147 E CA 0.945 57.347 56.400 0.003 0.000 0.801 147 E CB -0.039 29.662 29.700 0.001 0.000 0.746 147 E HN 0.288 nan 8.360 nan 0.000 0.450 148 N N 0.303 119.003 118.700 0.001 0.000 2.270 148 N HA -0.082 4.635 4.740 -0.037 0.000 0.181 148 N C 1.761 177.270 175.510 -0.001 0.000 1.016 148 N CA 0.915 53.964 53.050 -0.001 0.000 0.870 148 N CB -0.019 38.466 38.487 -0.003 0.000 0.979 148 N HN 0.084 nan 8.380 nan 0.000 0.431 149 A N 1.409 124.231 122.820 0.005 0.000 1.933 149 A HA -0.069 4.229 4.320 -0.037 0.000 0.218 149 A C 2.345 179.935 177.584 0.011 0.000 1.175 149 A CA 0.912 52.956 52.037 0.012 0.000 0.628 149 A CB -0.612 18.406 19.000 0.030 0.000 0.814 149 A HN 0.181 nan 8.150 nan 0.000 0.444 150 L N 0.266 121.500 121.223 0.020 0.000 2.109 150 L HA -0.146 4.171 4.340 -0.037 0.000 0.207 150 L C 2.998 179.875 176.870 0.011 0.000 1.086 150 L CA 1.474 56.333 54.840 0.030 0.000 0.760 150 L CB -0.430 41.655 42.059 0.043 0.000 0.910 150 L HN 0.594 nan 8.230 nan 0.000 0.437 151 S N -0.194 115.508 115.700 0.004 0.000 2.402 151 S HA -0.156 4.292 4.470 -0.037 0.000 0.229 151 S C 1.958 176.542 174.600 -0.028 0.000 1.021 151 S CA 0.568 58.766 58.200 -0.004 0.000 0.974 151 S CB -0.521 62.679 63.200 -0.000 0.000 0.800 151 S HN 0.326 nan 8.310 nan 0.000 0.484 152 L N 1.201 122.401 121.223 -0.038 0.000 2.072 152 L HA 0.143 4.461 4.340 -0.037 0.000 0.205 152 L C 2.248 179.043 176.870 -0.125 0.000 1.079 152 L CA 1.497 56.301 54.840 -0.060 0.000 0.752 152 L CB -0.979 41.053 42.059 -0.046 0.000 0.906 152 L HN 0.373 nan 8.230 nan 0.000 0.436 153 L N -0.065 121.062 121.223 -0.159 0.000 2.083 153 L HA -0.249 4.069 4.340 -0.037 0.000 0.209 153 L C 2.259 178.765 176.870 -0.607 0.000 1.083 153 L CA 1.273 55.879 54.840 -0.390 0.000 0.752 153 L CB -0.536 41.360 42.059 -0.271 0.000 0.899 153 L HN 0.249 nan 8.230 nan 0.000 0.433 154 D N 0.083 120.353 120.400 -0.218 0.000 2.144 154 D HA -0.171 4.447 4.640 -0.037 0.000 0.199 154 D C 2.189 178.461 176.300 -0.046 0.000 0.984 154 D CA 1.136 55.112 54.000 -0.040 0.000 0.834 154 D CB -0.004 40.822 40.800 0.043 0.000 0.955 154 D HN 0.247 nan 8.370 nan 0.000 0.465 155 K N 0.074 120.432 120.400 -0.070 0.000 2.147 155 K HA -0.031 4.267 4.320 -0.037 0.000 0.205 155 K C 2.208 178.780 176.600 -0.048 0.000 1.049 155 K CA 0.474 56.737 56.287 -0.040 0.000 0.936 155 K CB 0.095 32.574 32.500 -0.036 0.000 0.722 155 K HN 0.194 nan 8.250 nan 0.000 0.446 156 I N 0.011 120.506 120.570 -0.125 0.000 2.163 156 I HA -0.282 3.866 4.170 -0.037 0.000 0.240 156 I C 1.831 177.957 176.117 0.015 0.000 1.081 156 I CA 1.336 62.580 61.300 -0.093 0.000 1.353 156 I CB -0.272 37.623 38.000 -0.175 0.000 1.054 156 I HN 0.124 nan 8.210 nan 0.000 0.407 157 Y N 0.830 121.157 120.300 0.045 0.000 2.352 157 Y HA -0.143 4.432 4.550 0.042 0.000 0.292 157 Y C 2.742 178.647 175.900 0.009 0.000 1.136 157 Y CA 1.265 59.372 58.100 0.011 0.000 1.227 157 Y CB -1.293 37.158 38.460 -0.014 0.000 0.991 157 Y HN 0.302 nan 8.280 nan 0.000 0.545 158 T N -4.239 110.407 114.554 0.154 0.000 3.069 158 T HA 0.171 4.499 4.350 -0.037 0.000 0.252 158 T C 0.757 175.494 174.700 0.062 0.000 1.053 158 T CA 0.045 62.200 62.100 0.092 0.000 0.964 158 T CB -0.179 68.732 68.868 0.072 0.000 1.005 158 T HN 0.078 nan 8.240 nan 0.000 0.532 159 S N 2.235 117.971 115.700 0.061 0.000 2.576 159 S HA 0.275 4.723 4.470 -0.037 0.000 0.276 159 S C -1.631 172.997 174.600 0.047 0.000 1.339 159 S CA -1.310 56.917 58.200 0.044 0.000 1.039 159 S CB 1.068 64.291 63.200 0.038 0.000 0.902 159 S HN 0.028 nan 8.310 nan 0.000 0.516 160 P HA -0.002 nan 4.420 nan 0.000 0.222 160 P C 1.022 178.346 177.300 0.040 0.000 1.147 160 P CA 0.868 63.989 63.100 0.034 0.000 0.790 160 P CB 0.001 31.716 31.700 0.025 0.000 0.780 161 L N -1.859 119.389 121.223 0.042 0.000 2.456 161 L HA -0.131 4.187 4.340 -0.037 0.000 0.224 161 L C 2.433 179.346 176.870 0.072 0.000 1.148 161 L CA 0.791 55.660 54.840 0.049 0.000 0.825 161 L CB -0.705 41.379 42.059 0.042 0.000 0.937 161 L HN 0.189 nan 8.230 nan 0.000 0.450 162 c N -0.406 118.243 118.600 0.080 0.000 2.543 162 c HA 0.099 4.647 4.570 -0.037 0.000 0.289 162 c C 2.469 176.609 174.090 0.083 0.000 1.368 162 c CA -0.039 56.353 56.329 0.105 0.000 1.778 162 c CB -0.412 42.175 42.510 0.128 0.000 2.155 162 c HN 0.433 nan 8.230 nan 0.000 0.529 163 L N 0.596 121.857 121.223 0.064 0.000 2.209 163 L HA 0.193 4.511 4.340 -0.037 0.000 0.207 163 L C 1.206 178.099 176.870 0.038 0.000 1.094 163 L CA 0.951 55.819 54.840 0.047 0.000 0.790 163 L CB -0.396 41.687 42.059 0.039 0.000 0.932 163 L HN 0.476 nan 8.230 nan 0.000 0.447 164 E N 0.000 120.223 120.200 0.038 0.000 2.725 164 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 164 E CA 0.000 56.418 56.400 0.030 0.000 0.976 164 E CB 0.000 29.714 29.700 0.024 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440