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 1dff_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 V N 3.804 123.735 119.914 0.029 0.000 2.475 2 V HA 0.024 4.140 4.120 -0.007 0.000 0.292 2 V C 0.212 176.310 176.094 0.005 0.000 1.003 2 V CA 0.598 62.911 62.300 0.022 0.000 1.120 2 V CB -0.675 31.165 31.823 0.029 0.000 0.937 2 V HN 0.635 nan 8.190 nan 0.000 0.476 3 L N 4.343 125.559 121.223 -0.011 0.000 2.387 3 L HA 0.492 4.828 4.340 -0.007 0.000 0.266 3 L C 0.331 177.181 176.870 -0.035 0.000 1.059 3 L CA -0.438 54.386 54.840 -0.026 0.000 0.801 3 L CB 0.860 42.892 42.059 -0.044 0.000 1.223 3 L HN 0.575 nan 8.230 nan 0.000 0.456 4 Q N 0.726 120.503 119.800 -0.039 0.000 2.286 4 Q HA 0.312 4.648 4.340 -0.007 0.000 0.257 4 Q C -1.278 174.663 176.000 -0.098 0.000 0.941 4 Q CA -0.484 55.291 55.803 -0.047 0.000 0.912 4 Q CB 1.486 30.208 28.738 -0.028 0.000 1.192 4 Q HN 0.427 nan 8.270 nan 0.000 0.410 5 V N 6.425 126.253 119.914 -0.144 0.000 2.385 5 V HA 0.182 4.298 4.120 -0.007 0.000 0.269 5 V C 0.188 176.045 176.094 -0.395 0.000 1.043 5 V CA -0.460 61.698 62.300 -0.238 0.000 0.906 5 V CB 0.888 32.577 31.823 -0.225 0.000 0.995 5 V HN 0.765 nan 8.190 nan 0.000 0.467 6 L N 5.935 126.988 121.223 -0.283 0.000 2.485 6 L HA 0.237 4.572 4.340 -0.007 0.000 0.275 6 L C 0.050 176.727 176.870 -0.322 0.000 1.207 6 L CA 0.185 54.886 54.840 -0.231 0.000 0.855 6 L CB -0.215 41.783 42.059 -0.103 0.000 1.114 6 L HN 0.637 nan 8.230 nan 0.000 0.485 7 H N 1.740 120.818 119.070 0.013 0.000 2.499 7 H HA 0.258 4.809 4.556 -0.008 0.000 0.340 7 H C 0.885 176.225 175.328 0.020 0.000 1.148 7 H CA -0.942 55.119 56.048 0.022 0.000 1.215 7 H CB 1.535 31.310 29.762 0.021 0.000 1.529 7 H HN 0.415 nan 8.280 nan 0.000 0.510 8 I N 1.882 122.548 120.570 0.160 0.000 3.622 8 I HA -0.291 3.875 4.170 -0.007 0.000 0.171 8 I C -1.161 174.985 176.117 0.049 0.000 0.765 8 I CA 1.566 62.913 61.300 0.077 0.000 1.020 8 I CB -2.075 35.951 38.000 0.044 0.000 0.803 8 I HN 0.656 nan 8.210 nan 0.000 0.300 9 P HA 0.149 nan 4.420 nan 0.000 0.266 9 P C -0.621 176.700 177.300 0.036 0.000 1.419 9 P CA 0.678 63.795 63.100 0.029 0.000 1.112 9 P CB 0.030 31.745 31.700 0.024 0.000 1.438 10 D N 2.661 123.079 120.400 0.030 0.000 2.251 10 D HA -0.019 4.617 4.640 -0.007 0.000 0.210 10 D C 0.593 176.908 176.300 0.027 0.000 1.304 10 D CA -0.206 53.812 54.000 0.030 0.000 0.912 10 D CB 1.215 42.037 40.800 0.036 0.000 1.553 10 D HN 0.059 nan 8.370 nan 0.000 0.526 11 E N 1.655 121.865 120.200 0.016 0.000 2.160 11 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 11 E C 1.550 178.160 176.600 0.017 0.000 0.991 11 E CA 0.883 57.287 56.400 0.008 0.000 0.810 11 E CB 0.205 29.901 29.700 -0.006 0.000 0.742 11 E HN 0.534 nan 8.360 nan 0.000 0.466 12 R N 0.252 120.774 120.500 0.036 0.000 2.200 12 R HA -0.061 4.274 4.340 -0.007 0.000 0.234 12 R C 2.410 178.811 176.300 0.168 0.000 1.127 12 R CA 0.607 56.761 56.100 0.090 0.000 0.989 12 R CB -0.330 30.048 30.300 0.130 0.000 0.869 12 R HN 0.179 nan 8.270 nan 0.000 0.459 13 L N 0.582 121.862 121.223 0.095 0.000 2.376 13 L HA -0.060 4.276 4.340 -0.007 0.000 0.219 13 L C 1.538 178.470 176.870 0.103 0.000 1.133 13 L CA 0.887 55.782 54.840 0.093 0.000 0.816 13 L CB 0.013 42.112 42.059 0.066 0.000 0.933 13 L HN 0.089 nan 8.230 nan 0.000 0.449 14 R N 0.200 120.740 120.500 0.067 0.000 2.586 14 R HA 0.180 4.516 4.340 -0.007 0.000 0.306 14 R C -0.283 176.031 176.300 0.024 0.000 1.079 14 R CA -0.055 56.069 56.100 0.040 0.000 1.083 14 R CB 0.037 30.343 30.300 0.010 0.000 1.306 14 R HN 0.208 nan 8.270 nan 0.000 0.567 15 K N 1.250 121.677 120.400 0.044 0.000 2.183 15 K HA 0.276 4.592 4.320 -0.007 0.000 0.274 15 K C -0.278 176.359 176.600 0.061 0.000 1.009 15 K CA -0.510 55.762 56.287 -0.025 0.000 0.888 15 K CB 2.609 34.935 32.500 -0.291 0.000 1.078 15 K HN -0.189 nan 8.250 nan 0.000 0.459 16 V N 3.514 123.439 119.914 0.019 0.000 2.415 16 V HA 0.082 4.198 4.120 -0.007 0.000 0.267 16 V C 0.492 176.620 176.094 0.057 0.000 1.042 16 V CA -0.411 61.913 62.300 0.041 0.000 1.000 16 V CB 0.564 32.395 31.823 0.014 0.000 1.015 16 V HN 0.907 nan 8.190 nan 0.000 0.478 17 A N 6.660 129.534 122.820 0.091 0.000 2.520 17 A HA 0.333 4.649 4.320 -0.007 0.000 0.235 17 A C 0.459 178.077 177.584 0.056 0.000 1.065 17 A CA -0.142 51.952 52.037 0.095 0.000 0.764 17 A CB 0.124 19.172 19.000 0.079 0.000 1.002 17 A HN 0.899 nan 8.150 nan 0.000 0.502 18 K N 2.122 122.555 120.400 0.055 0.000 2.206 18 K HA 0.559 4.875 4.320 -0.007 0.000 0.264 18 K C -3.097 173.520 176.600 0.029 0.000 0.967 18 K CA -2.023 54.284 56.287 0.034 0.000 0.844 18 K CB 1.081 33.598 32.500 0.029 0.000 1.099 18 K HN 0.262 nan 8.250 nan 0.000 0.441 19 P HA -0.167 nan 4.420 nan 0.000 0.268 19 P C -0.520 176.790 177.300 0.016 0.000 1.189 19 P CA -0.166 62.943 63.100 0.016 0.000 0.771 19 P CB 0.375 32.082 31.700 0.011 0.000 0.822 20 V N 3.889 123.812 119.914 0.015 0.000 2.387 20 V HA 0.001 4.117 4.120 -0.007 0.000 0.260 20 V C 1.541 177.643 176.094 0.015 0.000 1.054 20 V CA 0.541 62.850 62.300 0.015 0.000 0.967 20 V CB 0.042 31.876 31.823 0.017 0.000 1.036 20 V HN 0.614 nan 8.190 nan 0.000 0.481 21 E N 3.417 123.626 120.200 0.014 0.000 2.077 21 E HA -0.085 4.261 4.350 -0.007 0.000 0.193 21 E C 0.121 176.729 176.600 0.014 0.000 0.989 21 E CA 1.008 57.416 56.400 0.012 0.000 0.800 21 E CB 0.309 30.016 29.700 0.011 0.000 0.746 21 E HN 0.743 nan 8.360 nan 0.000 0.452 22 E N 0.103 120.312 120.200 0.015 0.000 2.287 22 E HA 0.224 4.570 4.350 -0.007 0.000 0.274 22 E C -1.503 175.109 176.600 0.019 0.000 0.896 22 E CA -0.352 56.058 56.400 0.017 0.000 0.788 22 E CB 2.754 32.463 29.700 0.015 0.000 1.244 22 E HN -0.158 nan 8.360 nan 0.000 0.408 23 V N 4.122 124.050 119.914 0.024 0.000 2.381 23 V HA 0.030 4.146 4.120 -0.007 0.000 0.257 23 V C 0.055 176.164 176.094 0.025 0.000 1.057 23 V CA 0.091 62.408 62.300 0.027 0.000 1.013 23 V CB -0.966 30.879 31.823 0.037 0.000 1.069 23 V HN 0.622 nan 8.190 nan 0.000 0.484 24 N N 4.345 123.058 118.700 0.021 0.000 2.741 24 N HA 0.684 5.420 4.740 -0.007 0.000 0.310 24 N C 1.102 176.624 175.510 0.020 0.000 1.295 24 N CA -0.229 52.832 53.050 0.019 0.000 0.893 24 N CB 1.073 39.569 38.487 0.016 0.000 1.247 24 N HN 0.284 nan 8.380 nan 0.000 0.596 25 A N -0.222 122.608 122.820 0.018 0.000 1.873 25 A HA -0.272 4.044 4.320 -0.007 0.000 0.218 25 A C 2.023 179.618 177.584 0.018 0.000 1.193 25 A CA 2.197 54.245 52.037 0.018 0.000 0.629 25 A CB -1.408 17.601 19.000 0.015 0.000 0.826 25 A HN 0.908 nan 8.150 nan 0.000 0.447 26 E N -0.345 119.865 120.200 0.015 0.000 2.097 26 E HA -0.209 4.136 4.350 -0.007 0.000 0.196 26 E C 1.818 178.427 176.600 0.014 0.000 1.000 26 E CA 1.706 58.114 56.400 0.013 0.000 0.804 26 E CB -0.189 29.518 29.700 0.011 0.000 0.740 26 E HN 0.520 nan 8.360 nan 0.000 0.454 27 I N 0.920 121.499 120.570 0.016 0.000 2.179 27 I HA -0.276 3.890 4.170 -0.007 0.000 0.242 27 I C 2.378 178.508 176.117 0.022 0.000 1.088 27 I CA 1.571 62.880 61.300 0.016 0.000 1.357 27 I CB -1.365 36.647 38.000 0.019 0.000 1.051 27 I HN 0.338 nan 8.210 nan 0.000 0.409 28 Q N -0.091 119.727 119.800 0.030 0.000 2.226 28 Q HA -0.217 4.119 4.340 -0.007 0.000 0.204 28 Q C 2.341 178.367 176.000 0.044 0.000 0.975 28 Q CA 1.175 57.003 55.803 0.042 0.000 0.866 28 Q CB -0.202 28.559 28.738 0.039 0.000 0.915 28 Q HN 0.448 nan 8.270 nan 0.000 0.440 29 R N 1.069 121.588 120.500 0.032 0.000 2.070 29 R HA -0.153 4.183 4.340 -0.007 0.000 0.233 29 R C 2.115 178.432 176.300 0.029 0.000 1.137 29 R CA 1.279 57.397 56.100 0.030 0.000 0.945 29 R CB -0.334 29.978 30.300 0.020 0.000 0.845 29 R HN 0.222 nan 8.270 nan 0.000 0.430 30 I N 0.959 121.538 120.570 0.015 0.000 2.091 30 I HA -0.338 3.828 4.170 -0.007 0.000 0.239 30 I C 2.500 178.615 176.117 -0.004 0.000 1.061 30 I CA 1.663 62.961 61.300 -0.003 0.000 1.317 30 I CB -0.422 37.569 38.000 -0.016 0.000 1.031 30 I HN 0.094 nan 8.210 nan 0.000 0.401 31 V N 1.149 121.070 119.914 0.012 0.000 2.250 31 V HA -0.378 3.737 4.120 -0.007 0.000 0.253 31 V C 2.136 178.290 176.094 0.100 0.000 1.065 31 V CA 2.426 64.740 62.300 0.023 0.000 1.039 31 V CB -0.806 31.065 31.823 0.081 0.000 0.647 31 V HN 0.450 nan 8.190 nan 0.000 0.446 32 D N -0.352 120.138 120.400 0.150 0.000 2.117 32 D HA -0.157 4.478 4.640 -0.007 0.000 0.197 32 D C 1.927 178.315 176.300 0.147 0.000 0.987 32 D CA 1.413 55.533 54.000 0.200 0.000 0.829 32 D CB -0.532 40.344 40.800 0.126 0.000 0.961 32 D HN 0.425 nan 8.370 nan 0.000 0.460 33 D N -0.278 120.164 120.400 0.070 0.000 2.182 33 D HA -0.098 4.538 4.640 -0.007 0.000 0.201 33 D C 2.123 178.430 176.300 0.011 0.000 0.986 33 D CA 0.602 54.625 54.000 0.038 0.000 0.847 33 D CB -0.104 40.701 40.800 0.008 0.000 0.942 33 D HN 0.241 nan 8.370 nan 0.000 0.467 34 M N -0.945 118.634 119.600 -0.035 0.000 2.098 34 M HA -0.106 4.370 4.480 -0.007 0.000 0.262 34 M C 1.873 178.086 176.300 -0.144 0.000 1.072 34 M CA 0.938 56.158 55.300 -0.135 0.000 1.133 34 M CB -0.329 32.125 32.600 -0.243 0.000 1.344 34 M HN -0.039 nan 8.290 nan 0.000 0.414 35 F N 1.036 120.924 119.950 -0.105 0.000 2.192 35 F HA -0.257 4.266 4.527 -0.006 0.000 0.301 35 F C 2.502 178.218 175.800 -0.138 0.000 1.079 35 F CA 1.865 59.740 58.000 -0.208 0.000 1.303 35 F CB -0.625 38.344 39.000 -0.052 0.000 1.024 35 F HN 0.308 nan 8.300 nan 0.000 0.494 36 E N -0.443 119.889 120.200 0.220 0.000 2.047 36 E HA -0.167 4.179 4.350 -0.007 0.000 0.191 36 E C 1.977 178.657 176.600 0.133 0.000 0.987 36 E CA 1.747 58.285 56.400 0.231 0.000 0.799 36 E CB -0.103 29.687 29.700 0.151 0.000 0.752 36 E HN 0.289 nan 8.360 nan 0.000 0.449 37 T N 1.294 115.872 114.554 0.040 0.000 2.867 37 T HA -0.162 4.184 4.350 -0.007 0.000 0.268 37 T C 1.767 176.451 174.700 -0.028 0.000 1.057 37 T CA 1.360 63.461 62.100 0.001 0.000 1.136 37 T CB -0.174 68.669 68.868 -0.041 0.000 0.874 37 T HN 0.255 nan 8.240 nan 0.000 0.466 38 M N -0.100 119.437 119.600 -0.105 0.000 2.132 38 M HA -0.096 4.380 4.480 -0.007 0.000 0.263 38 M C 1.724 177.974 176.300 -0.083 0.000 1.065 38 M CA 1.667 56.867 55.300 -0.167 0.000 1.122 38 M CB -0.147 32.253 32.600 -0.333 0.000 1.365 38 M HN 0.193 nan 8.290 nan 0.000 0.411 39 Y N 0.130 120.472 120.300 0.069 0.000 2.263 39 Y HA 0.018 4.564 4.550 -0.006 0.000 0.292 39 Y C 2.647 178.568 175.900 0.036 0.000 1.130 39 Y CA 1.109 59.242 58.100 0.056 0.000 1.179 39 Y CB -1.264 37.233 38.460 0.061 0.000 0.998 39 Y HN 0.348 nan 8.280 nan 0.000 0.532 40 A N 0.079 123.012 122.820 0.188 0.000 1.855 40 A HA -0.133 4.183 4.320 -0.007 0.000 0.215 40 A C 2.029 179.663 177.584 0.082 0.000 1.191 40 A CA 1.561 53.666 52.037 0.113 0.000 0.613 40 A CB -0.466 18.584 19.000 0.083 0.000 0.829 40 A HN 0.288 nan 8.150 nan 0.000 0.442 41 E N -0.037 120.200 120.200 0.061 0.000 2.516 41 E HA -0.048 4.298 4.350 -0.007 0.000 0.199 41 E C -0.515 176.116 176.600 0.052 0.000 1.069 41 E CA 0.548 56.977 56.400 0.048 0.000 0.876 41 E CB -0.295 29.420 29.700 0.026 0.000 0.843 41 E HN 0.698 nan 8.360 nan 0.000 0.530 42 E N -0.530 119.712 120.200 0.071 0.000 2.271 42 E HA -0.174 4.172 4.350 -0.007 0.000 0.223 42 E C 0.201 176.828 176.600 0.045 0.000 1.223 42 E CA 0.366 56.811 56.400 0.076 0.000 0.704 42 E CB -1.594 28.144 29.700 0.063 0.000 1.194 42 E HN 0.264 nan 8.360 nan 0.000 0.375 43 G N 0.117 108.928 108.800 0.018 0.000 2.537 43 G HA2 0.630 4.586 3.960 -0.007 0.000 0.323 43 G HA3 0.630 4.586 3.960 -0.007 0.000 0.323 43 G C 0.762 175.642 174.900 -0.034 0.000 1.207 43 G CA -0.426 44.663 45.100 -0.018 0.000 0.976 43 G HN 0.252 nan 8.290 nan 0.000 0.487 44 I N -2.570 117.967 120.570 -0.055 0.000 3.941 44 I HA 0.534 4.700 4.170 -0.007 0.000 0.321 44 I C 0.689 176.761 176.117 -0.075 0.000 1.284 44 I CA -0.111 61.160 61.300 -0.048 0.000 1.226 44 I CB 0.661 38.634 38.000 -0.044 0.000 1.045 44 I HN 0.542 nan 8.210 nan 0.000 0.420 45 G N 1.606 110.338 108.800 -0.113 0.000 2.703 45 G HA2 0.613 4.569 3.960 -0.007 0.000 0.294 45 G HA3 0.613 4.569 3.960 -0.007 0.000 0.294 45 G C -2.227 172.597 174.900 -0.127 0.000 1.451 45 G CA -0.521 44.506 45.100 -0.122 0.000 0.869 45 G HN 0.111 nan 8.290 nan 0.000 0.516 46 L N 0.777 121.911 121.223 -0.148 0.000 2.505 46 L HA 0.894 5.229 4.340 -0.007 0.000 0.259 46 L C -0.348 176.438 176.870 -0.140 0.000 0.952 46 L CA -0.454 54.298 54.840 -0.147 0.000 0.840 46 L CB 2.036 43.973 42.059 -0.203 0.000 1.358 46 L HN 1.204 nan 8.230 nan 0.000 0.409 47 A N 2.921 125.663 122.820 -0.129 0.000 2.325 47 A HA 0.781 5.096 4.320 -0.007 0.000 0.333 47 A C 0.977 178.464 177.584 -0.162 0.000 1.155 47 A CA -0.038 51.938 52.037 -0.102 0.000 0.814 47 A CB 1.385 20.385 19.000 0.000 0.000 1.206 47 A HN 1.334 nan 8.150 nan 0.000 0.482 48 A N 1.122 123.860 122.820 -0.136 0.000 1.986 48 A HA -0.100 4.215 4.320 -0.007 0.000 0.220 48 A C 1.975 179.420 177.584 -0.231 0.000 1.171 48 A CA 2.705 54.644 52.037 -0.164 0.000 0.640 48 A CB -1.198 17.726 19.000 -0.127 0.000 0.811 48 A HN 0.857 nan 8.150 nan 0.000 0.451 49 T N 0.264 114.688 114.554 -0.215 0.000 2.803 49 T HA -0.194 4.152 4.350 -0.007 0.000 0.269 49 T C 1.802 176.342 174.700 -0.268 0.000 1.052 49 T CA 1.759 63.696 62.100 -0.272 0.000 1.136 49 T CB -0.290 68.540 68.868 -0.062 0.000 0.864 49 T HN 0.712 nan 8.240 nan 0.000 0.467 50 Q N 0.707 120.339 119.800 -0.280 0.000 2.436 50 Q HA 0.044 4.380 4.340 -0.007 0.000 0.209 50 Q C 1.850 177.719 176.000 -0.220 0.000 0.965 50 Q CA 0.660 56.300 55.803 -0.273 0.000 0.910 50 Q CB -0.027 28.504 28.738 -0.345 0.000 0.980 50 Q HN 0.582 nan 8.270 nan 0.000 0.491 51 V N -3.975 115.810 119.914 -0.216 0.000 3.085 51 V HA 0.234 4.349 4.120 -0.007 0.000 0.345 51 V C 0.154 176.141 176.094 -0.179 0.000 1.397 51 V CA -0.006 62.191 62.300 -0.172 0.000 1.165 51 V CB 0.481 32.217 31.823 -0.145 0.000 1.153 51 V HN 0.121 nan 8.190 nan 0.000 0.495 52 D N 0.190 120.437 120.400 -0.255 0.000 2.653 52 D HA -0.203 4.433 4.640 -0.007 0.000 0.184 52 D C 0.265 176.283 176.300 -0.469 0.000 0.993 52 D CA 1.362 55.173 54.000 -0.314 0.000 1.027 52 D CB -0.854 39.894 40.800 -0.087 0.000 1.089 52 D HN 0.622 nan 8.370 nan 0.000 0.447 53 I N 1.618 121.984 120.570 -0.341 0.000 2.436 53 I HA -0.016 4.150 4.170 -0.007 0.000 0.289 53 I C 0.629 176.538 176.117 -0.347 0.000 1.083 53 I CA 0.239 61.400 61.300 -0.232 0.000 1.372 53 I CB 0.375 38.294 38.000 -0.135 0.000 1.408 53 I HN 0.001 nan 8.210 nan 0.000 0.516 54 H N 5.659 124.717 119.070 -0.019 0.000 2.640 54 H HA 0.337 4.890 4.556 -0.006 0.000 0.220 54 H C -0.461 174.862 175.328 -0.008 0.000 1.852 54 H CA -0.050 55.990 56.048 -0.013 0.000 1.275 54 H CB -0.064 29.692 29.762 -0.010 0.000 1.675 54 H HN 0.536 nan 8.280 nan 0.000 0.523 55 Q N 0.448 120.264 119.800 0.027 0.000 2.421 55 Q HA 0.368 4.704 4.340 -0.007 0.000 0.280 55 Q C -0.182 175.823 176.000 0.009 0.000 1.085 55 Q CA -1.199 54.619 55.803 0.025 0.000 0.807 55 Q CB 2.322 31.067 28.738 0.011 0.000 1.405 55 Q HN 0.502 nan 8.270 nan 0.000 0.419 56 R N 1.789 122.299 120.500 0.017 0.000 3.152 56 R HA 0.207 4.543 4.340 -0.007 0.000 0.209 56 R C -0.406 175.897 176.300 0.004 0.000 1.649 56 R CA 0.506 56.614 56.100 0.014 0.000 1.185 56 R CB -0.787 29.523 30.300 0.017 0.000 1.258 56 R HN 0.318 nan 8.270 nan 0.000 0.656 57 I N 3.077 123.639 120.570 -0.013 0.000 2.466 57 I HA 0.429 4.595 4.170 -0.007 0.000 0.289 57 I C -0.202 175.885 176.117 -0.051 0.000 1.026 57 I CA -0.804 60.479 61.300 -0.027 0.000 1.078 57 I CB 1.956 39.930 38.000 -0.043 0.000 1.249 57 I HN 0.248 nan 8.210 nan 0.000 0.429 58 I N 6.462 127.002 120.570 -0.050 0.000 2.569 58 I HA 0.423 4.588 4.170 -0.007 0.000 0.290 58 I C -0.644 175.388 176.117 -0.141 0.000 1.088 58 I CA -0.991 60.264 61.300 -0.075 0.000 1.047 58 I CB 2.516 40.510 38.000 -0.010 0.000 1.237 58 I HN 0.269 nan 8.210 nan 0.000 0.421 59 V N 5.017 124.763 119.914 -0.280 0.000 2.555 59 V HA 0.708 4.824 4.120 -0.007 0.000 0.302 59 V C -0.480 175.421 176.094 -0.323 0.000 1.038 59 V CA -0.457 61.529 62.300 -0.523 0.000 0.887 59 V CB 1.944 33.032 31.823 -1.225 0.000 0.991 59 V HN 0.558 nan 8.190 nan 0.000 0.434 60 I N 2.303 122.799 120.570 -0.123 0.000 3.074 60 I HA 0.709 4.875 4.170 -0.007 0.000 0.310 60 I C -1.503 174.714 176.117 0.166 0.000 1.153 60 I CA -0.362 60.940 61.300 0.003 0.000 0.993 60 I CB 2.614 40.631 38.000 0.028 0.000 1.237 60 I HN 0.783 nan 8.210 nan 0.000 0.443 61 D N 2.269 122.735 120.400 0.109 0.000 2.349 61 D HA 0.103 4.739 4.640 -0.007 0.000 0.224 61 D C -0.159 176.193 176.300 0.087 0.000 1.323 61 D CA -0.238 53.847 54.000 0.141 0.000 0.917 61 D CB 1.147 42.084 40.800 0.229 0.000 1.524 61 D HN 0.293 nan 8.370 nan 0.000 0.505 62 V N 1.259 121.208 119.914 0.058 0.000 3.577 62 V HA 0.309 4.425 4.120 -0.007 0.000 0.294 62 V C 0.832 176.948 176.094 0.038 0.000 1.317 62 V CA 0.460 62.781 62.300 0.035 0.000 1.169 62 V CB -0.696 31.136 31.823 0.016 0.000 1.011 62 V HN 0.449 nan 8.190 nan 0.000 0.426 63 S N -0.194 115.538 115.700 0.054 0.000 2.610 63 S HA 0.330 4.796 4.470 -0.007 0.000 0.273 63 S C 0.839 175.466 174.600 0.044 0.000 1.274 63 S CA -0.021 58.203 58.200 0.040 0.000 1.023 63 S CB 1.385 64.604 63.200 0.032 0.000 0.962 63 S HN 0.530 nan 8.310 nan 0.000 0.523 64 E N 1.887 122.102 120.200 0.025 0.000 2.130 64 E HA -0.161 4.184 4.350 -0.007 0.000 0.196 64 E C 0.895 177.507 176.600 0.019 0.000 0.998 64 E CA 1.400 57.811 56.400 0.020 0.000 0.806 64 E CB -0.200 29.504 29.700 0.007 0.000 0.738 64 E HN 0.658 nan 8.360 nan 0.000 0.459 65 N N 0.119 118.825 118.700 0.009 0.000 2.849 65 N HA 0.244 4.980 4.740 -0.007 0.000 0.307 65 N C 0.557 176.058 175.510 -0.015 0.000 1.370 65 N CA -0.472 52.567 53.050 -0.019 0.000 0.790 65 N CB 0.331 38.796 38.487 -0.037 0.000 1.117 65 N HN -0.105 nan 8.380 nan 0.000 0.495 66 R N 0.159 120.607 120.500 -0.087 0.000 2.652 66 R HA 0.184 4.520 4.340 -0.007 0.000 0.372 66 R C -0.171 176.088 176.300 -0.068 0.000 1.104 66 R CA -0.159 55.867 56.100 -0.124 0.000 1.072 66 R CB 0.269 30.294 30.300 -0.458 0.000 1.367 66 R HN 0.408 nan 8.270 nan 0.000 0.577 67 D N 2.091 122.468 120.400 -0.038 0.000 2.088 67 D HA -0.123 4.513 4.640 -0.007 0.000 0.196 67 D C 0.129 176.408 176.300 -0.036 0.000 0.983 67 D CA 1.321 55.296 54.000 -0.042 0.000 0.846 67 D CB 0.135 40.918 40.800 -0.028 0.000 0.992 67 D HN 0.222 nan 8.370 nan 0.000 0.448 68 E N 1.381 121.578 120.200 -0.005 0.000 1.852 68 E HA 0.164 4.509 4.350 -0.007 0.000 0.276 68 E C -0.282 176.331 176.600 0.022 0.000 1.163 68 E CA -0.089 56.310 56.400 -0.001 0.000 1.117 68 E CB 0.224 29.931 29.700 0.011 0.000 1.124 68 E HN 0.118 nan 8.360 nan 0.000 0.458 69 R N 1.844 122.320 120.500 -0.039 0.000 2.389 69 R HA 0.293 4.629 4.340 -0.007 0.000 0.295 69 R C -0.518 175.835 176.300 0.089 0.000 1.075 69 R CA -0.549 55.520 56.100 -0.052 0.000 1.005 69 R CB 0.550 30.576 30.300 -0.456 0.000 0.987 69 R HN 0.210 nan 8.270 nan 0.000 0.452 70 L N 3.822 125.207 121.223 0.271 0.000 2.356 70 L HA 0.404 4.740 4.340 -0.007 0.000 0.277 70 L C -1.199 175.815 176.870 0.239 0.000 0.996 70 L CA -0.660 54.280 54.840 0.166 0.000 0.822 70 L CB 2.197 44.326 42.059 0.117 0.000 1.256 70 L HN 0.313 nan 8.230 nan 0.000 0.413 71 V N 6.224 126.237 119.914 0.165 0.000 2.409 71 V HA 0.508 4.624 4.120 -0.007 0.000 0.291 71 V C -0.805 175.427 176.094 0.229 0.000 1.020 71 V CA -0.542 61.858 62.300 0.165 0.000 0.848 71 V CB 1.622 33.546 31.823 0.169 0.000 0.990 71 V HN 0.463 nan 8.190 nan 0.000 0.430 72 L N 6.428 127.752 121.223 0.169 0.000 2.353 72 L HA 0.546 4.882 4.340 -0.007 0.000 0.270 72 L C -0.306 176.622 176.870 0.098 0.000 1.003 72 L CA -0.027 54.926 54.840 0.188 0.000 0.862 72 L CB 1.314 43.450 42.059 0.128 0.000 1.221 72 L HN 0.431 nan 8.230 nan 0.000 0.430 73 I N 3.946 124.581 120.570 0.108 0.000 2.377 73 I HA 0.282 4.447 4.170 -0.007 0.000 0.293 73 I C -0.023 176.113 176.117 0.032 0.000 0.987 73 I CA -0.680 60.655 61.300 0.059 0.000 1.185 73 I CB 1.435 39.475 38.000 0.067 0.000 1.341 73 I HN 0.570 nan 8.210 nan 0.000 0.455 74 N N 3.908 122.617 118.700 0.015 0.000 2.671 74 N HA -0.135 4.601 4.740 -0.007 0.000 0.261 74 N C -2.613 172.883 175.510 -0.024 0.000 1.053 74 N CA 0.199 53.249 53.050 0.000 0.000 0.732 74 N CB -1.392 37.096 38.487 0.001 0.000 0.887 74 N HN 0.359 nan 8.380 nan 0.000 0.546 75 P HA 0.244 nan 4.420 nan 0.000 0.275 75 P C -0.323 176.950 177.300 -0.046 0.000 1.228 75 P CA 0.152 63.220 63.100 -0.054 0.000 0.786 75 P CB 0.893 32.577 31.700 -0.027 0.000 0.927 76 E N 1.110 121.270 120.200 -0.067 0.000 2.241 76 E HA 0.311 4.657 4.350 -0.007 0.000 0.263 76 E C -1.039 175.532 176.600 -0.048 0.000 0.882 76 E CA -1.061 55.310 56.400 -0.048 0.000 0.769 76 E CB 1.677 31.346 29.700 -0.052 0.000 1.185 76 E HN 0.247 nan 8.360 nan 0.000 0.415 77 L N 4.661 125.867 121.223 -0.028 0.000 2.361 77 L HA 0.111 4.446 4.340 -0.007 0.000 0.278 77 L C 0.077 176.934 176.870 -0.023 0.000 1.113 77 L CA 0.623 55.450 54.840 -0.022 0.000 0.849 77 L CB 0.207 42.261 42.059 -0.007 0.000 1.155 77 L HN 0.747 nan 8.230 nan 0.000 0.452 78 L N 3.148 124.355 121.223 -0.026 0.000 2.388 78 L HA 0.325 4.661 4.340 -0.007 0.000 0.209 78 L C 0.491 177.353 176.870 -0.013 0.000 1.061 78 L CA 0.293 55.119 54.840 -0.023 0.000 0.834 78 L CB 0.110 42.152 42.059 -0.029 0.000 1.029 78 L HN 0.645 nan 8.230 nan 0.000 0.473 79 E N -0.746 119.448 120.200 -0.010 0.000 2.449 79 E HA 0.525 4.871 4.350 -0.007 0.000 0.278 79 E C -1.317 175.282 176.600 -0.001 0.000 0.992 79 E CA -0.690 55.707 56.400 -0.004 0.000 0.807 79 E CB 2.921 32.619 29.700 -0.003 0.000 1.350 79 E HN -0.052 nan 8.360 nan 0.000 0.462 80 K N 0.100 120.501 120.400 0.002 0.000 2.533 80 K HA 0.710 5.026 4.320 -0.007 0.000 0.284 80 K C -1.579 175.023 176.600 0.004 0.000 1.025 80 K CA -0.816 55.473 56.287 0.004 0.000 0.900 80 K CB 2.243 34.746 32.500 0.006 0.000 1.519 80 K HN 0.627 nan 8.250 nan 0.000 0.432 81 S N -0.871 114.831 115.700 0.004 0.000 2.714 81 S HA 0.570 5.036 4.470 -0.007 0.000 0.284 81 S C -0.292 174.309 174.600 0.002 0.000 1.019 81 S CA -0.418 57.783 58.200 0.003 0.000 0.856 81 S CB 0.690 63.892 63.200 0.003 0.000 1.075 81 S HN 1.368 nan 8.310 nan 0.000 0.455 82 G N 1.434 110.235 108.800 0.002 0.000 2.894 82 G HA2 0.210 4.166 3.960 -0.007 0.000 0.247 82 G HA3 0.210 4.166 3.960 -0.007 0.000 0.247 82 G C -1.035 173.865 174.900 -0.001 0.000 1.442 82 G CA 0.390 45.490 45.100 0.001 0.000 0.897 82 G HN 1.449 nan 8.290 nan 0.000 0.550 83 E N -0.845 119.353 120.200 -0.003 0.000 2.356 83 E HA 0.817 5.163 4.350 -0.007 0.000 0.275 83 E C 0.143 176.736 176.600 -0.011 0.000 0.904 83 E CA -0.171 56.225 56.400 -0.006 0.000 0.757 83 E CB 2.282 31.981 29.700 -0.002 0.000 1.232 83 E HN 1.144 nan 8.360 nan 0.000 0.442 84 T N -1.594 112.948 114.554 -0.019 0.000 2.711 84 T HA 0.882 5.228 4.350 -0.007 0.000 0.302 84 T C -0.398 174.281 174.700 -0.035 0.000 1.373 84 T CA -0.902 61.185 62.100 -0.022 0.000 1.000 84 T CB 1.639 70.494 68.868 -0.021 0.000 1.483 84 T HN 0.756 nan 8.240 nan 0.000 0.499 85 G N -0.063 108.716 108.800 -0.035 0.000 2.759 85 G HA2 0.602 4.558 3.960 -0.007 0.000 0.297 85 G HA3 0.602 4.558 3.960 -0.007 0.000 0.297 85 G C -1.914 172.959 174.900 -0.045 0.000 1.434 85 G CA -0.639 44.432 45.100 -0.047 0.000 0.980 85 G HN 0.673 nan 8.290 nan 0.000 0.531 86 I N 0.367 120.901 120.570 -0.060 0.000 2.785 86 I HA 0.380 4.546 4.170 -0.007 0.000 0.302 86 I C -0.055 176.017 176.117 -0.075 0.000 1.069 86 I CA -0.997 60.267 61.300 -0.059 0.000 1.045 86 I CB 2.277 40.239 38.000 -0.064 0.000 1.236 86 I HN 0.579 nan 8.210 nan 0.000 0.429 87 E N 4.123 124.284 120.200 -0.064 0.000 1.932 87 E HA 0.114 4.460 4.350 -0.007 0.000 0.275 87 E C -0.374 176.154 176.600 -0.119 0.000 1.159 87 E CA -0.152 56.205 56.400 -0.072 0.000 0.905 87 E CB 0.479 30.156 29.700 -0.038 0.000 1.059 87 E HN 0.465 nan 8.360 nan 0.000 0.400 88 E N 1.807 121.880 120.200 -0.210 0.000 2.227 88 E HA 0.673 5.019 4.350 -0.007 0.000 0.268 88 E C 0.083 176.394 176.600 -0.481 0.000 0.990 88 E CA -1.156 55.072 56.400 -0.287 0.000 0.856 88 E CB 1.629 31.176 29.700 -0.256 0.000 1.159 88 E HN 0.285 nan 8.360 nan 0.000 0.401 89 G N -0.493 108.111 108.800 -0.326 0.000 2.788 89 G HA2 0.540 4.495 3.960 -0.007 0.000 0.293 89 G HA3 0.540 4.495 3.960 -0.007 0.000 0.293 89 G C -1.539 173.352 174.900 -0.014 0.000 1.305 89 G CA -0.720 44.250 45.100 -0.217 0.000 1.005 89 G HN 0.667 nan 8.290 nan 0.000 0.496 90 C N 0.254 119.708 119.300 0.257 0.000 2.891 90 C HA 0.469 4.925 4.460 -0.007 0.000 0.342 90 C C 1.375 176.538 174.990 0.289 0.000 1.126 90 C CA -0.671 58.591 59.018 0.405 0.000 1.322 90 C CB 0.249 28.429 27.740 0.733 0.000 1.763 90 C HN 0.715 nan 8.230 nan 0.000 0.491 91 L N 3.236 124.578 121.223 0.198 0.000 2.362 91 L HA -0.008 4.328 4.340 -0.007 0.000 0.219 91 L C 2.170 179.140 176.870 0.166 0.000 1.134 91 L CA 1.293 56.217 54.840 0.141 0.000 0.807 91 L CB -0.195 41.896 42.059 0.053 0.000 0.927 91 L HN 0.785 nan 8.230 nan 0.000 0.447 92 S N -0.629 115.174 115.700 0.171 0.000 2.524 92 S HA 0.267 4.732 4.470 -0.007 0.000 0.216 92 S C 0.947 175.718 174.600 0.285 0.000 0.987 92 S CA 0.194 58.482 58.200 0.146 0.000 0.909 92 S CB 0.251 63.494 63.200 0.072 0.000 0.781 92 S HN 0.227 nan 8.310 nan 0.000 0.521 93 I N 2.713 123.457 120.570 0.290 0.000 2.697 93 I HA 0.271 4.437 4.170 -0.007 0.000 0.279 93 I C -2.938 173.312 176.117 0.223 0.000 1.171 93 I CA -2.391 59.053 61.300 0.240 0.000 1.135 93 I CB 1.044 39.197 38.000 0.256 0.000 1.445 93 I HN -0.239 nan 8.210 nan 0.000 0.541 94 P HA -0.075 nan 4.420 nan 0.000 0.253 94 P C 0.356 177.705 177.300 0.081 0.000 1.159 94 P CA 0.936 64.087 63.100 0.085 0.000 0.779 94 P CB 0.146 31.823 31.700 -0.039 0.000 0.745 95 E N -0.063 120.191 120.200 0.091 0.000 3.870 95 E HA -0.256 4.090 4.350 -0.007 0.000 0.329 95 E C -0.116 176.543 176.600 0.099 0.000 0.702 95 E CA 0.894 57.340 56.400 0.077 0.000 1.174 95 E CB -0.820 28.907 29.700 0.046 0.000 1.619 95 E HN 0.564 nan 8.360 nan 0.000 0.441 96 Q N 1.058 120.950 119.800 0.152 0.000 2.349 96 Q HA 0.372 4.708 4.340 -0.007 0.000 0.254 96 Q C -0.162 175.999 176.000 0.268 0.000 0.980 96 Q CA 0.379 56.296 55.803 0.190 0.000 0.924 96 Q CB 1.007 29.857 28.738 0.186 0.000 1.209 96 Q HN 0.176 nan 8.270 nan 0.000 0.445 97 R N 0.870 121.463 120.500 0.155 0.000 2.604 97 R HA 0.861 5.197 4.340 -0.007 0.000 0.287 97 R C -0.731 175.632 176.300 0.105 0.000 0.970 97 R CA -0.500 55.641 56.100 0.069 0.000 0.946 97 R CB 1.712 32.017 30.300 0.009 0.000 1.127 97 R HN 0.666 nan 8.270 nan 0.000 0.473 98 A N 1.996 124.836 122.820 0.032 0.000 2.589 98 A HA 0.391 4.707 4.320 -0.007 0.000 0.296 98 A C -1.743 175.842 177.584 0.001 0.000 1.062 98 A CA -0.760 51.335 52.037 0.097 0.000 0.686 98 A CB 1.323 20.509 19.000 0.309 0.000 1.282 98 A HN 0.524 nan 8.150 nan 0.000 0.404 99 L N 1.574 122.809 121.223 0.020 0.000 2.417 99 L HA 0.765 5.101 4.340 -0.007 0.000 0.268 99 L C -0.671 176.197 176.870 -0.003 0.000 1.158 99 L CA 0.133 54.966 54.840 -0.012 0.000 0.819 99 L CB 0.991 43.048 42.059 -0.003 0.000 1.112 99 L HN 0.573 nan 8.230 nan 0.000 0.458 100 V N 4.708 124.584 119.914 -0.062 0.000 2.932 100 V HA 0.441 4.556 4.120 -0.007 0.000 0.307 100 V C -2.406 173.591 176.094 -0.162 0.000 1.147 100 V CA -1.201 61.023 62.300 -0.128 0.000 0.951 100 V CB 2.303 33.987 31.823 -0.232 0.000 1.031 100 V HN 0.777 nan 8.190 nan 0.000 0.426 101 P HA 0.433 nan 4.420 nan 0.000 0.276 101 P C -0.749 176.461 177.300 -0.150 0.000 1.243 101 P CA -0.195 62.848 63.100 -0.095 0.000 0.768 101 P CB 0.489 32.182 31.700 -0.011 0.000 0.856 102 R N 1.710 122.154 120.500 -0.093 0.000 2.817 102 R HA 0.760 5.095 4.340 -0.007 0.000 0.268 102 R C -0.601 175.678 176.300 -0.036 0.000 1.027 102 R CA -1.122 54.930 56.100 -0.080 0.000 0.928 102 R CB 1.979 32.227 30.300 -0.085 0.000 1.228 102 R HN 0.431 nan 8.270 nan 0.000 0.469 103 A N 0.390 123.197 122.820 -0.022 0.000 2.287 103 A HA 0.191 4.507 4.320 -0.007 0.000 0.273 103 A C 1.007 178.584 177.584 -0.011 0.000 1.091 103 A CA -0.027 52.005 52.037 -0.009 0.000 0.817 103 A CB 0.527 19.526 19.000 -0.001 0.000 1.069 103 A HN 0.863 nan 8.150 nan 0.000 0.492 104 E N 0.135 120.332 120.200 -0.006 0.000 2.075 104 E HA 0.036 4.382 4.350 -0.007 0.000 0.190 104 E C 0.054 176.652 176.600 -0.002 0.000 0.969 104 E CA 0.787 57.184 56.400 -0.006 0.000 0.815 104 E CB 0.070 29.768 29.700 -0.004 0.000 0.776 104 E HN 0.616 nan 8.360 nan 0.000 0.457 105 K N -0.014 120.386 120.400 0.001 0.000 2.328 105 K HA 0.565 4.881 4.320 -0.007 0.000 0.246 105 K C -1.613 174.990 176.600 0.004 0.000 0.955 105 K CA -0.801 55.489 56.287 0.004 0.000 0.817 105 K CB 3.022 35.525 32.500 0.005 0.000 1.208 105 K HN -0.135 nan 8.250 nan 0.000 0.432 106 V N 1.782 121.700 119.914 0.007 0.000 2.932 106 V HA 0.325 4.441 4.120 -0.007 0.000 0.307 106 V C -1.554 174.543 176.094 0.005 0.000 1.147 106 V CA -0.825 61.478 62.300 0.005 0.000 0.951 106 V CB 2.310 34.137 31.823 0.007 0.000 1.031 106 V HN 0.684 nan 8.190 nan 0.000 0.426 107 K N 5.799 126.197 120.400 -0.003 0.000 2.358 107 K HA 0.759 5.075 4.320 -0.007 0.000 0.260 107 K C -0.882 175.700 176.600 -0.030 0.000 0.956 107 K CA -0.517 55.764 56.287 -0.010 0.000 0.834 107 K CB 1.418 33.912 32.500 -0.009 0.000 1.102 107 K HN 0.722 nan 8.250 nan 0.000 0.431 108 I N -0.244 120.296 120.570 -0.051 0.000 3.170 108 I HA 0.689 4.855 4.170 -0.007 0.000 0.312 108 I C -1.129 174.873 176.117 -0.192 0.000 1.085 108 I CA -1.314 59.925 61.300 -0.101 0.000 0.999 108 I CB 2.147 40.088 38.000 -0.100 0.000 1.233 108 I HN 0.616 nan 8.210 nan 0.000 0.467 109 R N 2.311 122.663 120.500 -0.248 0.000 2.604 109 R HA 0.879 5.214 4.340 -0.007 0.000 0.281 109 R C -1.690 174.376 176.300 -0.390 0.000 1.020 109 R CA -0.193 55.697 56.100 -0.350 0.000 0.899 109 R CB 2.176 32.362 30.300 -0.190 0.000 1.205 109 R HN 1.144 nan 8.270 nan 0.000 0.450 110 A N 3.581 126.042 122.820 -0.597 0.000 2.506 110 A HA 0.571 4.886 4.320 -0.007 0.000 0.305 110 A C -1.955 175.531 177.584 -0.164 0.000 1.166 110 A CA -0.840 50.994 52.037 -0.338 0.000 0.638 110 A CB 1.056 19.891 19.000 -0.276 0.000 1.336 110 A HN 0.509 nan 8.150 nan 0.000 0.493 111 L N 1.440 122.712 121.223 0.081 0.000 2.329 111 L HA 0.478 4.814 4.340 -0.007 0.000 0.279 111 L C -0.412 176.652 176.870 0.323 0.000 1.014 111 L CA -1.026 53.939 54.840 0.208 0.000 0.814 111 L CB 1.709 43.832 42.059 0.107 0.000 1.257 111 L HN 0.930 nan 8.230 nan 0.000 0.424 112 D N 1.126 121.709 120.400 0.305 0.000 2.414 112 D HA 0.043 4.679 4.640 -0.007 0.000 0.259 112 D C 1.013 177.377 176.300 0.105 0.000 1.269 112 D CA -0.626 53.463 54.000 0.149 0.000 1.028 112 D CB 0.475 41.272 40.800 -0.006 0.000 1.093 112 D HN 0.559 nan 8.370 nan 0.000 0.545 113 R N -0.688 119.857 120.500 0.076 0.000 2.285 113 R HA -0.081 4.255 4.340 -0.007 0.000 0.213 113 R C -0.089 176.243 176.300 0.053 0.000 1.068 113 R CA 0.828 56.971 56.100 0.072 0.000 1.004 113 R CB -0.314 30.036 30.300 0.084 0.000 0.873 113 R HN 0.248 nan 8.270 nan 0.000 0.467 114 D N 0.388 120.815 120.400 0.045 0.000 2.355 114 D HA 0.078 4.714 4.640 -0.007 0.000 0.218 114 D C 1.120 177.446 176.300 0.043 0.000 1.004 114 D CA 1.229 55.250 54.000 0.036 0.000 0.880 114 D CB 0.576 41.391 40.800 0.025 0.000 0.911 114 D HN 0.548 nan 8.370 nan 0.000 0.528 115 G N 1.167 110.002 108.800 0.059 0.000 2.175 115 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.244 115 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.244 115 G C 0.407 175.348 174.900 0.069 0.000 0.982 115 G CA 0.220 45.355 45.100 0.060 0.000 0.641 115 G HN 0.427 nan 8.290 nan 0.000 0.527 116 K N 1.079 121.529 120.400 0.083 0.000 2.205 116 K HA 0.562 4.878 4.320 -0.007 0.000 0.279 116 K C -2.630 174.063 176.600 0.154 0.000 1.027 116 K CA -1.999 54.344 56.287 0.094 0.000 0.932 116 K CB 1.298 33.845 32.500 0.079 0.000 1.032 116 K HN -0.002 nan 8.250 nan 0.000 0.466 117 P HA 0.125 nan 4.420 nan 0.000 0.276 117 P C -1.322 176.092 177.300 0.189 0.000 1.243 117 P CA -0.125 63.043 63.100 0.113 0.000 0.768 117 P CB 0.249 31.977 31.700 0.048 0.000 0.856 118 F N 0.210 120.169 119.950 0.015 0.000 2.650 118 F HA 0.730 5.253 4.527 -0.007 0.000 0.320 118 F C -0.910 174.899 175.800 0.014 0.000 1.091 118 F CA -1.315 56.694 58.000 0.015 0.000 0.962 118 F CB 1.735 40.746 39.000 0.018 0.000 1.363 118 F HN 0.121 nan 8.300 nan 0.000 0.482 119 E N 1.554 121.803 120.200 0.081 0.000 2.256 119 E HA 0.577 4.923 4.350 -0.007 0.000 0.268 119 E C -2.043 174.625 176.600 0.113 0.000 0.877 119 E CA -0.975 55.392 56.400 -0.054 0.000 0.757 119 E CB 2.768 32.461 29.700 -0.012 0.000 1.183 119 E HN 0.633 nan 8.360 nan 0.000 0.418 120 L N 1.883 123.129 121.223 0.038 0.000 2.341 120 L HA 0.421 4.757 4.340 -0.007 0.000 0.267 120 L C -0.982 175.923 176.870 0.057 0.000 1.009 120 L CA -0.251 54.666 54.840 0.127 0.000 0.819 120 L CB 1.869 44.064 42.059 0.226 0.000 1.323 120 L HN 0.553 nan 8.230 nan 0.000 0.425 121 E N 3.387 123.624 120.200 0.060 0.000 3.568 121 E HA 0.450 4.796 4.350 -0.007 0.000 0.213 121 E C -0.753 175.869 176.600 0.036 0.000 1.197 121 E CA -0.507 55.915 56.400 0.036 0.000 1.126 121 E CB 1.125 30.843 29.700 0.030 0.000 1.285 121 E HN 0.741 nan 8.360 nan 0.000 0.418 122 A N 2.560 125.403 122.820 0.039 0.000 2.425 122 A HA 0.272 4.588 4.320 -0.007 0.000 0.242 122 A C 0.119 177.716 177.584 0.021 0.000 1.077 122 A CA -0.001 52.056 52.037 0.034 0.000 0.781 122 A CB 0.385 19.408 19.000 0.038 0.000 1.020 122 A HN 0.535 nan 8.150 nan 0.000 0.494 123 D N -0.396 120.014 120.400 0.017 0.000 2.583 123 D HA 0.555 5.191 4.640 -0.007 0.000 0.248 123 D C 0.350 176.653 176.300 0.006 0.000 1.209 123 D CA 0.350 54.355 54.000 0.009 0.000 0.848 123 D CB 0.740 41.545 40.800 0.009 0.000 1.431 123 D HN 1.748 nan 8.370 nan 0.000 0.436 124 G N 0.077 108.877 108.800 0.000 0.000 2.552 124 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.265 124 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.265 124 G C 0.765 175.660 174.900 -0.007 0.000 1.234 124 G CA 0.503 45.601 45.100 -0.004 0.000 0.944 124 G HN 0.926 nan 8.290 nan 0.000 0.568 125 L N -0.210 121.007 121.223 -0.010 0.000 2.042 125 L HA 0.060 4.396 4.340 -0.007 0.000 0.210 125 L C 2.696 179.558 176.870 -0.013 0.000 1.076 125 L CA 3.114 57.944 54.840 -0.017 0.000 0.749 125 L CB -0.729 41.319 42.059 -0.018 0.000 0.893 125 L HN 0.837 nan 8.230 nan 0.000 0.432 126 L N -0.269 120.954 121.223 -0.001 0.000 2.046 126 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 126 L C 2.496 179.372 176.870 0.010 0.000 1.077 126 L CA 2.044 56.889 54.840 0.009 0.000 0.747 126 L CB -1.071 41.002 42.059 0.023 0.000 0.896 126 L HN 0.299 nan 8.230 nan 0.000 0.432 127 A N -0.106 122.719 122.820 0.008 0.000 1.858 127 A HA -0.211 4.105 4.320 -0.007 0.000 0.216 127 A C 2.281 179.866 177.584 0.003 0.000 1.190 127 A CA 2.176 54.218 52.037 0.008 0.000 0.617 127 A CB -0.962 18.041 19.000 0.004 0.000 0.827 127 A HN 0.485 nan 8.150 nan 0.000 0.443 128 I N -0.790 119.775 120.570 -0.009 0.000 2.194 128 I HA -0.360 3.806 4.170 -0.007 0.000 0.246 128 I C 2.742 178.857 176.117 -0.003 0.000 1.093 128 I CA 1.518 62.808 61.300 -0.016 0.000 1.355 128 I CB -0.446 37.535 38.000 -0.032 0.000 1.046 128 I HN 0.591 nan 8.210 nan 0.000 0.413 129 C N 1.175 120.464 119.300 -0.019 0.000 2.462 129 C HA -0.132 4.324 4.460 -0.007 0.000 0.278 129 C C 2.756 177.752 174.990 0.010 0.000 1.253 129 C CA 0.682 59.676 59.018 -0.040 0.000 1.713 129 C CB -0.843 26.863 27.740 -0.055 0.000 2.049 129 C HN 0.397 nan 8.230 nan 0.000 0.477 130 I N 0.607 121.190 120.570 0.023 0.000 2.208 130 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 130 I C 2.761 178.911 176.117 0.055 0.000 1.097 130 I CA 1.828 63.153 61.300 0.041 0.000 1.363 130 I CB -0.719 37.304 38.000 0.038 0.000 1.051 130 I HN 0.531 nan 8.210 nan 0.000 0.413 131 Q N -0.275 119.553 119.800 0.047 0.000 2.030 131 Q HA -0.300 4.036 4.340 -0.007 0.000 0.204 131 Q C 2.174 178.222 176.000 0.080 0.000 0.986 131 Q CA 2.192 58.022 55.803 0.046 0.000 0.843 131 Q CB -0.515 28.232 28.738 0.016 0.000 0.904 131 Q HN 0.648 nan 8.270 nan 0.000 0.420 132 H N 0.545 119.590 119.070 -0.042 0.000 2.319 132 H HA -0.155 4.397 4.556 -0.006 0.000 0.297 132 H C 1.907 177.206 175.328 -0.049 0.000 1.097 132 H CA 1.606 57.619 56.048 -0.059 0.000 1.285 132 H CB 0.378 30.099 29.762 -0.069 0.000 1.368 132 H HN 0.163 nan 8.280 nan 0.000 0.495 133 E N 0.633 121.018 120.200 0.308 0.000 2.028 133 E HA -0.174 4.172 4.350 -0.007 0.000 0.191 133 E C 2.471 179.185 176.600 0.190 0.000 0.988 133 E CA 1.128 57.708 56.400 0.301 0.000 0.799 133 E CB -0.387 29.414 29.700 0.167 0.000 0.755 133 E HN 0.640 nan 8.360 nan 0.000 0.447 134 M N 1.088 120.755 119.600 0.113 0.000 2.143 134 M HA -0.219 4.257 4.480 -0.007 0.000 0.258 134 M C 1.681 178.025 176.300 0.073 0.000 1.071 134 M CA 1.383 56.731 55.300 0.080 0.000 1.088 134 M CB -0.409 32.223 32.600 0.053 0.000 1.360 134 M HN -0.042 nan 8.290 nan 0.000 0.404 135 D N -0.474 119.950 120.400 0.039 0.000 2.116 135 D HA -0.186 4.449 4.640 -0.007 0.000 0.193 135 D C 1.873 178.185 176.300 0.021 0.000 0.998 135 D CA 1.258 55.259 54.000 0.002 0.000 0.836 135 D CB -0.506 40.255 40.800 -0.066 0.000 0.951 135 D HN 0.391 nan 8.370 nan 0.000 0.449 136 H N 0.333 119.441 119.070 0.063 0.000 2.321 136 H HA -0.091 4.461 4.556 -0.008 0.000 0.295 136 H C 2.142 177.497 175.328 0.045 0.000 1.102 136 H CA 0.727 56.807 56.048 0.055 0.000 1.266 136 H CB -0.586 29.217 29.762 0.068 0.000 1.363 136 H HN 0.211 nan 8.280 nan 0.000 0.492 137 L N 0.376 121.703 121.223 0.173 0.000 2.651 137 L HA -0.077 4.259 4.340 -0.007 0.000 0.236 137 L C 1.412 178.333 176.870 0.085 0.000 1.173 137 L CA 0.369 55.273 54.840 0.106 0.000 0.843 137 L CB 0.116 42.219 42.059 0.073 0.000 0.964 137 L HN 0.028 nan 8.230 nan 0.000 0.454 138 V N -0.771 119.192 119.914 0.082 0.000 3.172 138 V HA 0.283 4.399 4.120 -0.007 0.000 0.343 138 V C 1.264 177.387 176.094 0.049 0.000 1.429 138 V CA 0.623 62.954 62.300 0.051 0.000 1.149 138 V CB 0.544 32.387 31.823 0.033 0.000 1.106 138 V HN 0.513 nan 8.190 nan 0.000 0.526 139 G N 1.563 110.415 108.800 0.086 0.000 2.200 139 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.267 139 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.267 139 G C 0.404 175.333 174.900 0.048 0.000 0.993 139 G CA 1.156 46.308 45.100 0.087 0.000 0.701 139 G HN 0.586 nan 8.290 nan 0.000 0.524 140 K N -0.052 120.359 120.400 0.018 0.000 2.276 140 K HA 0.601 4.917 4.320 -0.007 0.000 0.285 140 K C 0.342 176.898 176.600 -0.073 0.000 1.062 140 K CA -0.592 55.676 56.287 -0.032 0.000 0.918 140 K CB 0.260 32.743 32.500 -0.028 0.000 1.055 140 K HN 0.196 nan 8.250 nan 0.000 0.477 141 L N 5.330 126.509 121.223 -0.073 0.000 2.334 141 L HA 0.278 4.614 4.340 -0.007 0.000 0.275 141 L C 1.141 177.990 176.870 -0.034 0.000 1.036 141 L CA -0.683 54.088 54.840 -0.115 0.000 0.807 141 L CB 0.921 42.910 42.059 -0.117 0.000 1.231 141 L HN 0.736 nan 8.230 nan 0.000 0.438 142 F N 1.409 121.288 119.950 -0.118 0.000 2.154 142 F HA -0.274 4.251 4.527 -0.004 0.000 0.301 142 F C 2.103 177.989 175.800 0.143 0.000 1.087 142 F CA 1.556 59.548 58.000 -0.013 0.000 1.274 142 F CB -0.659 38.228 39.000 -0.188 0.000 1.009 142 F HN 0.546 nan 8.300 nan 0.000 0.485 143 M N 0.089 119.312 119.600 -0.627 0.000 2.446 143 M HA -0.076 4.400 4.480 -0.007 0.000 0.263 143 M C 0.908 177.140 176.300 -0.114 0.000 1.066 143 M CA 1.869 56.914 55.300 -0.425 0.000 1.087 143 M CB -0.857 31.404 32.600 -0.566 0.000 1.406 143 M HN -0.046 nan 8.290 nan 0.000 0.459 144 D N 0.699 121.051 120.400 -0.080 0.000 2.218 144 D HA -0.128 4.508 4.640 -0.007 0.000 0.204 144 D C 1.031 177.244 176.300 -0.144 0.000 0.976 144 D CA 1.377 55.295 54.000 -0.136 0.000 0.853 144 D CB -0.401 40.257 40.800 -0.236 0.000 0.939 144 D HN 0.610 nan 8.370 nan 0.000 0.481 145 Y N -0.259 120.022 120.300 -0.032 0.000 2.462 145 Y HA 0.153 4.700 4.550 -0.005 0.000 0.293 145 Y C 0.429 176.332 175.900 0.006 0.000 1.195 145 Y CA -0.273 57.826 58.100 -0.003 0.000 1.276 145 Y CB -0.033 38.441 38.460 0.022 0.000 1.082 145 Y HN -0.138 nan 8.280 nan 0.000 0.514 146 L N -0.794 120.496 121.223 0.112 0.000 2.331 146 L HA 0.399 4.735 4.340 -0.007 0.000 0.268 146 L C 0.574 177.460 176.870 0.027 0.000 1.015 146 L CA -1.427 53.457 54.840 0.073 0.000 0.807 146 L CB 1.172 43.266 42.059 0.057 0.000 1.293 146 L HN 0.021 nan 8.230 nan 0.000 0.451 147 S N 0.131 115.846 115.700 0.024 0.000 2.564 147 S HA 0.258 4.724 4.470 -0.007 0.000 0.278 147 S C -1.951 172.647 174.600 -0.003 0.000 1.333 147 S CA -0.780 57.426 58.200 0.009 0.000 1.048 147 S CB 0.658 63.865 63.200 0.013 0.000 0.900 147 S HN 0.484 nan 8.310 nan 0.000 0.505 148 P HA -0.157 nan 4.420 nan 0.000 0.217 148 P C 1.480 178.773 177.300 -0.012 0.000 1.148 148 P CA 0.618 63.707 63.100 -0.017 0.000 0.834 148 P CB -0.002 31.688 31.700 -0.017 0.000 0.783 149 L N -0.107 121.113 121.223 -0.005 0.000 2.027 149 L HA -0.136 4.200 4.340 -0.007 0.000 0.206 149 L C 1.957 178.827 176.870 -0.001 0.000 1.074 149 L CA 1.996 56.835 54.840 -0.002 0.000 0.745 149 L CB -1.040 41.020 42.059 0.002 0.000 0.898 149 L HN -0.155 nan 8.230 nan 0.000 0.433 150 K N -1.003 119.399 120.400 0.003 0.000 2.097 150 K HA -0.154 4.162 4.320 -0.007 0.000 0.205 150 K C 2.016 178.611 176.600 -0.008 0.000 1.050 150 K CA 1.450 57.741 56.287 0.007 0.000 0.938 150 K CB -0.178 32.335 32.500 0.022 0.000 0.718 150 K HN 0.518 nan 8.250 nan 0.000 0.442 151 Q N 0.947 120.734 119.800 -0.021 0.000 2.030 151 Q HA -0.244 4.092 4.340 -0.007 0.000 0.204 151 Q C 2.357 178.336 176.000 -0.035 0.000 0.986 151 Q CA 1.485 57.261 55.803 -0.045 0.000 0.843 151 Q CB -0.191 28.516 28.738 -0.051 0.000 0.904 151 Q HN 0.353 nan 8.270 nan 0.000 0.420 152 Q N 1.178 120.964 119.800 -0.023 0.000 2.014 152 Q HA -0.248 4.087 4.340 -0.007 0.000 0.207 152 Q C 2.166 178.159 176.000 -0.012 0.000 0.993 152 Q CA 1.641 57.434 55.803 -0.017 0.000 0.850 152 Q CB -0.034 28.697 28.738 -0.011 0.000 0.916 152 Q HN 0.312 nan 8.270 nan 0.000 0.417 153 R N -0.067 120.429 120.500 -0.006 0.000 2.094 153 R HA -0.163 4.172 4.340 -0.007 0.000 0.239 153 R C 2.509 178.809 176.300 0.001 0.000 1.137 153 R CA 1.808 57.909 56.100 0.001 0.000 0.943 153 R CB -0.524 29.780 30.300 0.007 0.000 0.850 153 R HN 0.370 nan 8.270 nan 0.000 0.433 154 I N 0.328 120.897 120.570 -0.003 0.000 2.039 154 I HA -0.404 3.761 4.170 -0.007 0.000 0.233 154 I C 2.824 178.935 176.117 -0.010 0.000 1.040 154 I CA 1.618 62.916 61.300 -0.004 0.000 1.308 154 I CB -0.500 37.481 38.000 -0.032 0.000 1.035 154 I HN 0.244 nan 8.210 nan 0.000 0.392 155 R N 0.802 121.287 120.500 -0.025 0.000 2.165 155 R HA -0.326 4.010 4.340 -0.007 0.000 0.254 155 R C 2.272 178.567 176.300 -0.009 0.000 1.153 155 R CA 2.487 58.575 56.100 -0.020 0.000 0.971 155 R CB -0.475 29.810 30.300 -0.025 0.000 0.878 155 R HN 0.496 nan 8.270 nan 0.000 0.449 156 Q N 0.196 119.991 119.800 -0.007 0.000 2.046 156 Q HA -0.169 4.167 4.340 -0.007 0.000 0.200 156 Q C 1.967 177.966 176.000 -0.002 0.000 0.975 156 Q CA 1.978 57.779 55.803 -0.004 0.000 0.836 156 Q CB 0.098 28.834 28.738 -0.003 0.000 0.896 156 Q HN 0.405 nan 8.270 nan 0.000 0.428 157 K N -0.506 119.895 120.400 0.001 0.000 2.057 157 K HA -0.124 4.192 4.320 -0.007 0.000 0.207 157 K C 2.038 178.638 176.600 0.001 0.000 1.049 157 K CA 1.397 57.686 56.287 0.004 0.000 0.931 157 K CB -0.092 32.416 32.500 0.013 0.000 0.714 157 K HN 0.065 nan 8.250 nan 0.000 0.440 158 V N 2.019 121.934 119.914 0.001 0.000 2.407 158 V HA -0.238 3.878 4.120 -0.007 0.000 0.248 158 V C 2.005 178.086 176.094 -0.022 0.000 1.055 158 V CA 1.730 64.025 62.300 -0.007 0.000 1.049 158 V CB -0.384 31.442 31.823 0.005 0.000 0.662 158 V HN 0.333 nan 8.190 nan 0.000 0.455 159 E N -0.039 120.153 120.200 -0.013 0.000 2.058 159 E HA -0.266 4.080 4.350 -0.007 0.000 0.194 159 E C 2.290 178.879 176.600 -0.018 0.000 0.997 159 E CA 1.407 57.799 56.400 -0.014 0.000 0.801 159 E CB -0.204 29.492 29.700 -0.006 0.000 0.746 159 E HN 0.592 nan 8.360 nan 0.000 0.450 160 K N 0.688 121.080 120.400 -0.014 0.000 2.044 160 K HA -0.168 4.148 4.320 -0.007 0.000 0.210 160 K C 2.286 178.875 176.600 -0.020 0.000 1.049 160 K CA 1.157 57.437 56.287 -0.013 0.000 0.927 160 K CB -0.286 32.209 32.500 -0.008 0.000 0.713 160 K HN 0.146 nan 8.250 nan 0.000 0.443 161 L N 1.099 122.306 121.223 -0.028 0.000 2.083 161 L HA -0.217 4.118 4.340 -0.007 0.000 0.209 161 L C 1.874 178.711 176.870 -0.056 0.000 1.083 161 L CA 1.082 55.899 54.840 -0.039 0.000 0.752 161 L CB -0.487 41.543 42.059 -0.048 0.000 0.899 161 L HN 0.180 nan 8.230 nan 0.000 0.433 162 D N -0.091 120.270 120.400 -0.066 0.000 2.144 162 D HA -0.133 4.503 4.640 -0.007 0.000 0.199 162 D C 2.363 178.642 176.300 -0.034 0.000 0.984 162 D CA 1.019 54.977 54.000 -0.070 0.000 0.834 162 D CB -0.001 40.762 40.800 -0.062 0.000 0.955 162 D HN 0.219 nan 8.370 nan 0.000 0.465 163 R N -0.391 120.095 120.500 -0.022 0.000 2.119 163 R HA 0.013 4.349 4.340 -0.007 0.000 0.222 163 R C 0.645 176.938 176.300 -0.011 0.000 1.088 163 R CA -0.111 55.982 56.100 -0.012 0.000 0.984 163 R CB -0.107 30.188 30.300 -0.008 0.000 0.884 163 R HN 0.100 nan 8.270 nan 0.000 0.447 164 L N 0.000 121.214 121.223 -0.015 0.000 2.949 164 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 164 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 164 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502