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 3cj8_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXDAYEIIQ YIGDAKKQTL VKVTLKGQLK EVTFPETIKV FNNCKTGTLF DATA SEQUENCE GDWADVKPFL EANKEKIEDY VVENDARNSA IPFLDLKDIN ARIEPGALIR DATA SEQUENCE EKVEIGDQAV IXXGAILNIG AVVGAGTXID XGAVLGGRAT VGKHCHIGAG DATA SEQUENCE TVLAGVIEPP SAAPVVIENE VVIGANAVVL EGVRVGEGAV VAAGAVVVED DATA SEQUENCE VPAHTVVAGV PAKVIKQID 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.530 175.510 0.034 0.000 1.280 -1 N CA 0.000 53.060 53.050 0.016 0.000 0.885 -1 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 A N 0.528 123.353 122.820 0.008 0.000 1.972 3 A HA -0.118 4.178 4.320 -0.040 0.000 0.219 3 A C 1.803 179.274 177.584 -0.188 0.000 1.169 3 A CA 1.345 53.308 52.037 -0.124 0.000 0.635 3 A CB -0.947 17.915 19.000 -0.230 0.000 0.810 3 A HN 0.379 nan 8.150 nan 0.000 0.446 4 Y N 0.060 120.366 120.300 0.010 0.000 2.163 4 Y HA -0.154 4.372 4.550 -0.041 0.000 0.288 4 Y C 2.404 178.320 175.900 0.027 0.000 1.136 4 Y CA 1.609 59.719 58.100 0.017 0.000 1.147 4 Y CB -0.434 38.034 38.460 0.013 0.000 0.987 4 Y HN 0.366 nan 8.280 nan 0.000 0.509 5 E N 0.154 120.456 120.200 0.171 0.000 2.204 5 E HA -0.155 4.171 4.350 -0.040 0.000 0.195 5 E C 1.946 178.606 176.600 0.099 0.000 0.990 5 E CA 1.096 57.566 56.400 0.116 0.000 0.821 5 E CB -0.234 29.515 29.700 0.081 0.000 0.750 5 E HN 0.516 nan 8.360 nan 0.000 0.477 6 I N 0.571 121.177 120.570 0.061 0.000 2.193 6 I HA -0.245 3.901 4.170 -0.040 0.000 0.240 6 I C 2.229 178.409 176.117 0.104 0.000 1.084 6 I CA 0.978 62.314 61.300 0.061 0.000 1.365 6 I CB -0.108 37.895 38.000 0.004 0.000 1.064 6 I HN 0.089 nan 8.210 nan 0.000 0.410 7 I N 0.321 120.924 120.570 0.054 0.000 2.208 7 I HA -0.349 3.797 4.170 -0.040 0.000 0.245 7 I C 2.687 178.851 176.117 0.077 0.000 1.097 7 I CA 1.471 62.800 61.300 0.048 0.000 1.363 7 I CB -0.363 37.641 38.000 0.006 0.000 1.051 7 I HN 0.378 nan 8.210 nan 0.000 0.413 8 Q N 0.312 120.172 119.800 0.101 0.000 2.084 8 Q HA -0.286 4.029 4.340 -0.040 0.000 0.202 8 Q C 2.353 178.421 176.000 0.113 0.000 0.978 8 Q CA 1.902 57.765 55.803 0.099 0.000 0.844 8 Q CB -0.294 28.509 28.738 0.107 0.000 0.898 8 Q HN 0.564 nan 8.270 nan 0.000 0.426 9 Y N 0.820 121.134 120.300 0.024 0.000 2.181 9 Y HA -0.217 4.309 4.550 -0.040 0.000 0.288 9 Y C 1.803 177.716 175.900 0.021 0.000 1.146 9 Y CA 1.798 59.911 58.100 0.021 0.000 1.164 9 Y CB -0.114 38.357 38.460 0.019 0.000 0.982 9 Y HN 0.130 nan 8.280 nan 0.000 0.515 10 I N -0.283 120.340 120.570 0.089 0.000 2.226 10 I HA -0.253 3.893 4.170 -0.040 0.000 0.245 10 I C 2.647 178.735 176.117 -0.049 0.000 1.100 10 I CA 1.414 62.717 61.300 0.005 0.000 1.374 10 I CB -0.986 37.054 38.000 0.066 0.000 1.057 10 I HN 0.369 nan 8.210 nan 0.000 0.413 11 G N 0.117 108.906 108.800 -0.018 0.000 2.432 11 G HA2 -0.210 3.726 3.960 -0.040 0.000 0.219 11 G HA3 -0.210 3.726 3.960 -0.040 0.000 0.219 11 G C 1.249 176.120 174.900 -0.048 0.000 1.135 11 G CA 0.737 45.825 45.100 -0.020 0.000 0.767 11 G HN 0.280 nan 8.290 nan 0.000 0.550 12 D N 0.705 121.056 120.400 -0.083 0.000 2.323 12 D HA 0.191 4.807 4.640 -0.040 0.000 0.209 12 D C 1.670 177.871 176.300 -0.164 0.000 0.973 12 D CA 0.394 54.331 54.000 -0.106 0.000 0.874 12 D CB 0.053 40.794 40.800 -0.098 0.000 0.930 12 D HN 0.294 nan 8.370 nan 0.000 0.521 13 A N 0.934 123.613 122.820 -0.235 0.000 2.477 13 A HA 0.193 4.489 4.320 -0.040 0.000 0.246 13 A C 0.429 177.946 177.584 -0.113 0.000 1.078 13 A CA -0.060 51.835 52.037 -0.236 0.000 0.770 13 A CB 0.320 19.167 19.000 -0.255 0.000 1.011 13 A HN -0.063 nan 8.150 nan 0.000 0.494 14 K N 2.342 122.693 120.400 -0.083 0.000 2.211 14 K HA 0.288 4.583 4.320 -0.040 0.000 0.275 14 K C 0.205 176.792 176.600 -0.021 0.000 1.024 14 K CA -0.424 55.838 56.287 -0.041 0.000 0.887 14 K CB 0.724 33.207 32.500 -0.029 0.000 1.084 14 K HN 0.676 nan 8.250 nan 0.000 0.463 15 K N 3.648 124.043 120.400 -0.009 0.000 2.401 15 K HA 0.093 4.389 4.320 -0.040 0.000 0.278 15 K C -0.746 175.864 176.600 0.017 0.000 1.018 15 K CA 0.082 56.372 56.287 0.005 0.000 0.981 15 K CB 0.671 33.178 32.500 0.011 0.000 0.933 15 K HN 0.630 nan 8.250 nan 0.000 0.477 16 Q N 1.415 121.229 119.800 0.023 0.000 2.418 16 Q HA 0.250 4.566 4.340 -0.040 0.000 0.282 16 Q C -1.311 174.716 176.000 0.045 0.000 1.044 16 Q CA -0.995 54.831 55.803 0.038 0.000 0.813 16 Q CB 2.860 31.617 28.738 0.032 0.000 1.428 16 Q HN 0.699 nan 8.270 nan 0.000 0.402 17 T N 1.869 116.470 114.554 0.079 0.000 3.250 17 T HA 0.270 4.596 4.350 -0.040 0.000 0.391 17 T C -0.693 174.064 174.700 0.096 0.000 1.502 17 T CA -0.471 61.678 62.100 0.081 0.000 1.320 17 T CB -0.038 68.913 68.868 0.139 0.000 1.102 17 T HN 0.144 nan 8.240 nan 0.000 0.610 18 L N 3.900 125.155 121.223 0.052 0.000 2.416 18 L HA 0.516 4.832 4.340 -0.040 0.000 0.272 18 L C 0.352 177.257 176.870 0.058 0.000 1.161 18 L CA -0.103 54.781 54.840 0.074 0.000 0.845 18 L CB 0.631 42.724 42.059 0.057 0.000 1.119 18 L HN 0.434 nan 8.230 nan 0.000 0.464 19 V N 0.873 120.844 119.914 0.095 0.000 3.001 19 V HA 0.682 4.778 4.120 -0.040 0.000 0.314 19 V C -0.634 175.472 176.094 0.020 0.000 1.099 19 V CA -1.112 61.216 62.300 0.046 0.000 0.989 19 V CB 2.020 33.892 31.823 0.082 0.000 1.040 19 V HN 0.730 nan 8.190 nan 0.000 0.434 20 K N 2.063 122.423 120.400 -0.066 0.000 2.358 20 K HA 0.759 5.055 4.320 -0.040 0.000 0.260 20 K C -1.776 174.728 176.600 -0.160 0.000 0.956 20 K CA -0.586 55.550 56.287 -0.252 0.000 0.834 20 K CB 2.032 34.372 32.500 -0.267 0.000 1.102 20 K HN 0.738 nan 8.250 nan 0.000 0.431 21 V N 3.581 123.394 119.914 -0.168 0.000 2.409 21 V HA 0.281 4.377 4.120 -0.040 0.000 0.291 21 V C -0.399 175.679 176.094 -0.028 0.000 1.020 21 V CA -0.750 61.538 62.300 -0.020 0.000 0.848 21 V CB 1.693 33.545 31.823 0.049 0.000 0.990 21 V HN 0.805 nan 8.190 nan 0.000 0.430 22 T N 7.315 121.887 114.554 0.031 0.000 2.744 22 T HA 0.706 5.032 4.350 -0.040 0.000 0.291 22 T C -0.461 174.318 174.700 0.131 0.000 0.957 22 T CA -0.327 61.803 62.100 0.051 0.000 1.002 22 T CB 0.820 69.707 68.868 0.031 0.000 0.919 22 T HN 0.490 nan 8.240 nan 0.000 0.468 23 L N 0.912 122.217 121.223 0.138 0.000 2.341 23 L HA 0.924 5.240 4.340 -0.040 0.000 0.254 23 L C -0.703 176.254 176.870 0.145 0.000 1.040 23 L CA -1.521 53.428 54.840 0.182 0.000 0.837 23 L CB 1.330 43.521 42.059 0.220 0.000 1.425 23 L HN 0.672 nan 8.230 nan 0.000 0.414 24 K N -0.843 119.641 120.400 0.140 0.000 2.509 24 K HA 1.011 5.306 4.320 -0.040 0.000 0.266 24 K C -0.383 176.278 176.600 0.101 0.000 0.987 24 K CA -0.406 55.947 56.287 0.110 0.000 0.868 24 K CB 2.300 34.849 32.500 0.081 0.000 1.421 24 K HN 1.346 nan 8.250 nan 0.000 0.444 25 G N 0.409 109.260 108.800 0.084 0.000 2.403 25 G HA2 -0.017 3.919 3.960 -0.040 0.000 0.223 25 G HA3 -0.017 3.919 3.960 -0.040 0.000 0.223 25 G C -1.563 173.371 174.900 0.056 0.000 1.287 25 G CA -0.907 44.230 45.100 0.061 0.000 0.982 25 G HN 0.458 nan 8.290 nan 0.000 0.471 26 Q N 1.104 120.926 119.800 0.037 0.000 2.681 26 Q HA 0.426 4.742 4.340 -0.040 0.000 0.222 26 Q C 1.160 177.184 176.000 0.039 0.000 1.258 26 Q CA -0.291 55.531 55.803 0.032 0.000 1.014 26 Q CB 0.311 29.055 28.738 0.010 0.000 1.384 26 Q HN 0.443 nan 8.270 nan 0.000 0.570 27 L N 0.766 122.042 121.223 0.089 0.000 2.341 27 L HA -0.034 4.282 4.340 -0.040 0.000 0.214 27 L C 2.197 179.162 176.870 0.158 0.000 1.115 27 L CA 0.635 55.570 54.840 0.158 0.000 0.820 27 L CB -0.156 42.071 42.059 0.279 0.000 0.944 27 L HN 0.405 nan 8.230 nan 0.000 0.452 28 K N 0.938 121.403 120.400 0.108 0.000 2.211 28 K HA -0.142 4.154 4.320 -0.040 0.000 0.203 28 K C 1.441 178.072 176.600 0.051 0.000 1.050 28 K CA 1.069 57.409 56.287 0.089 0.000 0.945 28 K CB 0.205 32.743 32.500 0.064 0.000 0.732 28 K HN 0.332 nan 8.250 nan 0.000 0.451 29 E N 0.280 120.493 120.200 0.021 0.000 2.489 29 E HA 0.020 4.345 4.350 -0.040 0.000 0.193 29 E C -0.682 175.883 176.600 -0.058 0.000 1.057 29 E CA -0.145 56.247 56.400 -0.013 0.000 0.866 29 E CB 0.787 30.477 29.700 -0.017 0.000 0.916 29 E HN -0.010 nan 8.360 nan 0.000 0.500 30 V N 1.854 121.712 119.914 -0.093 0.000 2.427 30 V HA 0.127 4.222 4.120 -0.040 0.000 0.286 30 V C 0.306 176.226 176.094 -0.289 0.000 1.034 30 V CA -0.651 61.493 62.300 -0.261 0.000 0.893 30 V CB 1.577 33.125 31.823 -0.459 0.000 0.982 30 V HN 0.123 nan 8.190 nan 0.000 0.452 31 T N 2.377 116.803 114.554 -0.212 0.000 2.743 31 T HA 0.651 4.977 4.350 -0.040 0.000 0.292 31 T C -0.654 173.988 174.700 -0.097 0.000 0.972 31 T CA -0.346 61.701 62.100 -0.089 0.000 0.967 31 T CB 0.013 68.876 68.868 -0.009 0.000 0.926 31 T HN 0.187 nan 8.240 nan 0.000 0.459 32 F N 3.806 123.777 119.950 0.034 0.000 2.384 32 F HA 0.518 5.041 4.527 -0.007 0.000 0.338 32 F C -1.591 174.113 175.800 -0.160 0.000 1.103 32 F CA -2.267 55.623 58.000 -0.183 0.000 1.157 32 F CB 0.448 39.270 39.000 -0.296 0.000 1.167 32 F HN 0.419 nan 8.300 nan 0.000 0.529 33 P HA 0.201 nan 4.420 nan 0.000 0.278 33 P C 0.163 177.434 177.300 -0.048 0.000 1.258 33 P CA -0.438 62.641 63.100 -0.034 0.000 0.811 33 P CB 0.988 32.663 31.700 -0.041 0.000 1.063 34 E N -0.040 120.140 120.200 -0.033 0.000 2.209 34 E HA -0.156 4.170 4.350 -0.040 0.000 0.196 34 E C 1.401 177.973 176.600 -0.047 0.000 0.993 34 E CA 1.773 58.150 56.400 -0.038 0.000 0.819 34 E CB -0.667 29.018 29.700 -0.026 0.000 0.745 34 E HN 0.621 nan 8.360 nan 0.000 0.477 35 T N -2.154 112.372 114.554 -0.047 0.000 3.118 35 T HA 0.101 4.426 4.350 -0.040 0.000 0.260 35 T C 0.749 175.424 174.700 -0.042 0.000 1.139 35 T CA 0.158 62.236 62.100 -0.037 0.000 1.085 35 T CB -0.049 68.801 68.868 -0.030 0.000 0.934 35 T HN -0.037 nan 8.240 nan 0.000 0.518 36 I N 1.033 121.557 120.570 -0.077 0.000 2.433 36 I HA 0.364 4.510 4.170 -0.040 0.000 0.292 36 I C -0.141 175.918 176.117 -0.097 0.000 1.001 36 I CA -1.104 60.145 61.300 -0.085 0.000 1.119 36 I CB 2.240 40.127 38.000 -0.188 0.000 1.289 36 I HN -0.139 nan 8.210 nan 0.000 0.438 37 K N 4.862 125.245 120.400 -0.029 0.000 2.297 37 K HA 0.497 4.792 4.320 -0.040 0.000 0.286 37 K C -0.989 175.525 176.600 -0.145 0.000 1.053 37 K CA -0.294 55.941 56.287 -0.087 0.000 0.940 37 K CB 1.974 34.520 32.500 0.076 0.000 1.019 37 K HN 0.318 nan 8.250 nan 0.000 0.475 38 V N 5.445 125.086 119.914 -0.454 0.000 2.638 38 V HA 0.473 4.569 4.120 -0.040 0.000 0.306 38 V C -1.766 173.934 176.094 -0.657 0.000 1.052 38 V CA -0.709 61.298 62.300 -0.489 0.000 0.885 38 V CB 0.973 32.319 31.823 -0.796 0.000 0.999 38 V HN 0.601 nan 8.190 nan 0.000 0.424 39 F N 7.682 127.562 119.950 -0.117 0.000 2.359 39 F HA 0.564 5.068 4.527 -0.038 0.000 0.370 39 F C 0.453 176.206 175.800 -0.078 0.000 1.077 39 F CA -0.596 57.367 58.000 -0.061 0.000 1.136 39 F CB 1.008 40.028 39.000 0.034 0.000 1.387 39 F HN 0.675 nan 8.300 nan 0.000 0.468 40 N N 1.135 119.828 118.700 -0.012 0.000 2.262 40 N HA 0.447 5.163 4.740 -0.040 0.000 0.295 40 N C -1.207 174.323 175.510 0.032 0.000 1.161 40 N CA -0.702 52.349 53.050 0.002 0.000 0.767 40 N CB 1.705 40.149 38.487 -0.071 0.000 1.499 40 N HN 0.290 nan 8.380 nan 0.000 0.476 41 N N -0.525 118.211 118.700 0.060 0.000 2.495 41 N HA 0.267 4.983 4.740 -0.040 0.000 0.294 41 N C 1.294 176.853 175.510 0.082 0.000 1.276 41 N CA -0.490 52.597 53.050 0.062 0.000 0.973 41 N CB 0.179 38.701 38.487 0.058 0.000 1.143 41 N HN 0.778 nan 8.380 nan 0.000 0.589 42 C N -1.762 117.583 119.300 0.075 0.000 2.456 42 C HA 0.159 4.595 4.460 -0.040 0.000 0.279 42 C C 1.643 176.685 174.990 0.087 0.000 1.427 42 C CA 0.231 59.300 59.018 0.085 0.000 1.778 42 C CB -1.112 26.665 27.740 0.063 0.000 1.842 42 C HN 0.534 nan 8.230 nan 0.000 0.531 43 K N 1.111 121.557 120.400 0.077 0.000 2.157 43 K HA 0.115 4.411 4.320 -0.040 0.000 0.207 43 K C 1.130 177.782 176.600 0.085 0.000 1.030 43 K CA 1.404 57.734 56.287 0.071 0.000 0.965 43 K CB 0.061 32.594 32.500 0.055 0.000 0.877 43 K HN 0.640 nan 8.250 nan 0.000 0.460 44 T N -1.902 112.703 114.554 0.084 0.000 2.888 44 T HA 0.761 5.087 4.350 -0.040 0.000 0.288 44 T C -0.080 174.678 174.700 0.096 0.000 1.063 44 T CA -0.735 61.419 62.100 0.090 0.000 1.010 44 T CB 2.270 71.179 68.868 0.069 0.000 1.214 44 T HN 0.264 nan 8.240 nan 0.000 0.533 45 G N -0.323 108.535 108.800 0.097 0.000 2.466 45 G HA2 0.535 4.471 3.960 -0.040 0.000 0.291 45 G HA3 0.535 4.471 3.960 -0.040 0.000 0.291 45 G C -1.428 173.515 174.900 0.071 0.000 1.460 45 G CA -0.778 44.372 45.100 0.084 0.000 0.791 45 G HN 0.846 nan 8.290 nan 0.000 0.505 46 T N 0.985 115.583 114.554 0.074 0.000 2.824 46 T HA 0.656 4.982 4.350 -0.040 0.000 0.282 46 T C -0.172 174.534 174.700 0.010 0.000 0.993 46 T CA -0.366 61.738 62.100 0.006 0.000 0.967 46 T CB 1.150 70.010 68.868 -0.013 0.000 0.960 46 T HN 0.517 nan 8.240 nan 0.000 0.441 47 L N 2.620 123.769 121.223 -0.124 0.000 2.346 47 L HA 0.721 5.037 4.340 -0.040 0.000 0.274 47 L C -1.101 175.619 176.870 -0.250 0.000 1.007 47 L CA -1.048 53.742 54.840 -0.083 0.000 0.818 47 L CB 1.301 43.344 42.059 -0.028 0.000 1.284 47 L HN 0.537 nan 8.230 nan 0.000 0.424 48 F N 0.607 120.604 119.950 0.079 0.000 2.507 48 F HA 0.854 5.357 4.527 -0.041 0.000 0.325 48 F C 0.667 176.491 175.800 0.039 0.000 1.116 48 F CA -0.442 57.602 58.000 0.074 0.000 0.930 48 F CB 2.301 41.362 39.000 0.100 0.000 1.146 48 F HN 0.590 nan 8.300 nan 0.000 0.447 49 G N 1.437 110.358 108.800 0.202 0.000 2.441 49 G HA2 0.322 4.258 3.960 -0.040 0.000 0.294 49 G HA3 0.322 4.258 3.960 -0.040 0.000 0.294 49 G C -2.387 172.595 174.900 0.137 0.000 1.393 49 G CA -0.825 44.354 45.100 0.131 0.000 0.796 49 G HN 0.418 nan 8.290 nan 0.000 0.494 50 D N -0.350 120.116 120.400 0.110 0.000 2.304 50 D HA 0.131 4.747 4.640 -0.040 0.000 0.250 50 D C 1.166 177.580 176.300 0.191 0.000 1.107 50 D CA -0.754 53.326 54.000 0.133 0.000 0.885 50 D CB 0.882 41.732 40.800 0.084 0.000 1.192 50 D HN 0.435 nan 8.370 nan 0.000 0.436 51 W N 3.848 125.159 121.300 0.018 0.000 2.325 51 W HA -0.289 4.351 4.660 -0.034 0.000 0.299 51 W C 1.337 177.870 176.519 0.023 0.000 1.215 51 W CA 1.148 58.506 57.345 0.021 0.000 1.244 51 W CB 0.122 29.594 29.460 0.020 0.000 1.140 51 W HN 0.586 nan 8.180 nan 0.000 0.523 52 A N 0.207 123.043 122.820 0.026 0.000 2.070 52 A HA -0.221 4.075 4.320 -0.040 0.000 0.220 52 A C 1.552 179.067 177.584 -0.116 0.000 1.159 52 A CA 2.005 53.989 52.037 -0.089 0.000 0.656 52 A CB -0.688 18.306 19.000 -0.010 0.000 0.800 52 A HN 0.316 nan 8.150 nan 0.000 0.453 53 D N -1.060 119.301 120.400 -0.066 0.000 2.323 53 D HA 0.043 4.659 4.640 -0.040 0.000 0.218 53 D C 1.950 178.215 176.300 -0.058 0.000 0.973 53 D CA 0.860 54.828 54.000 -0.054 0.000 0.890 53 D CB -0.007 40.778 40.800 -0.024 0.000 1.011 53 D HN 0.234 nan 8.370 nan 0.000 0.499 54 V N 1.480 121.357 119.914 -0.061 0.000 2.488 54 V HA -0.143 3.953 4.120 -0.040 0.000 0.246 54 V C 2.483 178.460 176.094 -0.195 0.000 1.046 54 V CA 1.175 63.476 62.300 0.001 0.000 1.053 54 V CB -0.244 31.673 31.823 0.157 0.000 0.679 54 V HN 0.080 nan 8.190 nan 0.000 0.458 55 K N 0.729 120.705 120.400 -0.706 0.000 1.991 55 K HA -0.171 4.125 4.320 -0.040 0.000 0.212 55 K C -0.144 176.205 176.600 -0.418 0.000 1.049 55 K CA 2.109 57.816 56.287 -0.966 0.000 0.932 55 K CB -1.103 30.445 32.500 -1.586 0.000 0.717 55 K HN 0.421 nan 8.250 nan 0.000 0.441 56 P HA -0.157 nan 4.420 nan 0.000 0.221 56 P C 1.334 178.578 177.300 -0.093 0.000 1.150 56 P CA 0.989 63.993 63.100 -0.160 0.000 0.800 56 P CB -0.153 31.477 31.700 -0.117 0.000 0.787 57 F N 1.450 121.290 119.950 -0.183 0.000 2.069 57 F HA -0.177 4.323 4.527 -0.045 0.000 0.298 57 F C 2.190 177.893 175.800 -0.162 0.000 1.113 57 F CA 1.537 59.447 58.000 -0.149 0.000 1.214 57 F CB -1.155 37.779 39.000 -0.110 0.000 0.978 57 F HN -0.299 nan 8.300 nan 0.000 0.474 58 L N -0.054 120.970 121.223 -0.333 0.000 2.083 58 L HA -0.187 4.129 4.340 -0.040 0.000 0.209 58 L C 2.432 179.114 176.870 -0.313 0.000 1.083 58 L CA 1.642 56.221 54.840 -0.434 0.000 0.752 58 L CB -0.742 41.087 42.059 -0.384 0.000 0.899 58 L HN 0.199 nan 8.230 nan 0.000 0.433 59 E N 0.676 120.740 120.200 -0.227 0.000 2.047 59 E HA -0.176 4.150 4.350 -0.040 0.000 0.191 59 E C 2.142 178.635 176.600 -0.179 0.000 0.987 59 E CA 1.483 57.791 56.400 -0.154 0.000 0.799 59 E CB -0.144 29.486 29.700 -0.117 0.000 0.752 59 E HN 0.331 nan 8.360 nan 0.000 0.449 60 A N 0.347 123.036 122.820 -0.219 0.000 2.019 60 A HA -0.112 4.184 4.320 -0.040 0.000 0.219 60 A C 1.514 178.941 177.584 -0.263 0.000 1.164 60 A CA 1.490 53.405 52.037 -0.204 0.000 0.644 60 A CB -0.333 18.569 19.000 -0.163 0.000 0.805 60 A HN 0.310 nan 8.150 nan 0.000 0.449 61 N N -0.517 117.941 118.700 -0.403 0.000 2.282 61 N HA 0.020 4.736 4.740 -0.040 0.000 0.240 61 N C 0.883 176.231 175.510 -0.269 0.000 1.182 61 N CA 0.352 53.161 53.050 -0.401 0.000 0.874 61 N CB 0.412 38.484 38.487 -0.692 0.000 1.126 61 N HN 0.716 nan 8.380 nan 0.000 0.516 62 K N 1.029 121.317 120.400 -0.187 0.000 2.152 62 K HA -0.122 4.174 4.320 -0.040 0.000 0.206 62 K C 0.955 177.518 176.600 -0.062 0.000 1.048 62 K CA 1.084 57.315 56.287 -0.093 0.000 0.933 62 K CB 0.011 32.480 32.500 -0.053 0.000 0.721 62 K HN 0.030 nan 8.250 nan 0.000 0.447 63 E N 1.642 121.797 120.200 -0.075 0.000 2.118 63 E HA -0.150 4.176 4.350 -0.040 0.000 0.195 63 E C 1.682 178.254 176.600 -0.047 0.000 0.992 63 E CA 1.443 57.811 56.400 -0.053 0.000 0.804 63 E CB -0.057 29.608 29.700 -0.057 0.000 0.741 63 E HN 0.524 nan 8.360 nan 0.000 0.458 64 K N -0.026 120.332 120.400 -0.071 0.000 2.334 64 K HA 0.209 4.504 4.320 -0.040 0.000 0.195 64 K C 0.779 177.361 176.600 -0.030 0.000 1.045 64 K CA -0.001 56.252 56.287 -0.056 0.000 1.004 64 K CB 0.566 33.014 32.500 -0.085 0.000 0.837 64 K HN 0.012 nan 8.250 nan 0.000 0.510 65 I N 1.849 122.398 120.570 -0.035 0.000 2.312 65 I HA 0.006 4.152 4.170 -0.040 0.000 0.291 65 I C 1.432 177.586 176.117 0.062 0.000 1.031 65 I CA -0.060 61.255 61.300 0.025 0.000 1.293 65 I CB 1.244 39.254 38.000 0.016 0.000 1.403 65 I HN 0.181 nan 8.210 nan 0.000 0.484 66 E N 4.262 124.503 120.200 0.068 0.000 2.033 66 E HA -0.117 4.209 4.350 -0.040 0.000 0.189 66 E C 0.028 176.665 176.600 0.061 0.000 0.979 66 E CA 0.975 57.407 56.400 0.053 0.000 0.802 66 E CB 0.481 30.206 29.700 0.041 0.000 0.763 66 E HN 0.637 nan 8.360 nan 0.000 0.449 67 D N -1.883 118.572 120.400 0.091 0.000 2.655 67 D HA 0.234 4.850 4.640 -0.040 0.000 0.229 67 D C -1.703 174.693 176.300 0.160 0.000 1.229 67 D CA -0.585 53.448 54.000 0.056 0.000 0.807 67 D CB 1.376 42.179 40.800 0.007 0.000 1.514 67 D HN 0.146 nan 8.370 nan 0.000 0.444 68 Y N -0.683 119.639 120.300 0.036 0.000 2.625 68 Y HA 0.759 5.286 4.550 -0.039 0.000 0.338 68 Y C -1.894 174.026 175.900 0.034 0.000 1.123 68 Y CA -1.016 57.112 58.100 0.047 0.000 1.046 68 Y CB 0.926 39.431 38.460 0.076 0.000 1.299 68 Y HN 0.110 nan 8.280 nan 0.000 0.464 69 V N 2.238 122.289 119.914 0.228 0.000 2.656 69 V HA 0.645 4.740 4.120 -0.040 0.000 0.307 69 V C -0.926 175.289 176.094 0.201 0.000 1.051 69 V CA -0.925 61.447 62.300 0.121 0.000 0.893 69 V CB 1.692 33.539 31.823 0.040 0.000 0.999 69 V HN 0.740 nan 8.190 nan 0.000 0.426 70 V N 3.673 123.677 119.914 0.150 0.000 2.417 70 V HA 0.485 4.581 4.120 -0.040 0.000 0.291 70 V C -0.197 175.880 176.094 -0.028 0.000 1.024 70 V CA -0.627 61.719 62.300 0.076 0.000 0.861 70 V CB 1.611 33.462 31.823 0.046 0.000 0.985 70 V HN 0.939 nan 8.190 nan 0.000 0.436 71 E N 4.359 124.531 120.200 -0.046 0.000 2.166 71 E HA 0.487 4.813 4.350 -0.040 0.000 0.275 71 E C -0.688 175.863 176.600 -0.081 0.000 0.941 71 E CA -0.545 55.818 56.400 -0.061 0.000 0.784 71 E CB 2.060 31.733 29.700 -0.046 0.000 1.115 71 E HN 0.696 nan 8.360 nan 0.000 0.399 72 N N 2.361 121.003 118.700 -0.096 0.000 2.367 72 N HA 0.067 4.783 4.740 -0.040 0.000 0.278 72 N C -1.012 174.442 175.510 -0.092 0.000 1.117 72 N CA -0.221 52.762 53.050 -0.110 0.000 0.867 72 N CB 2.139 40.510 38.487 -0.193 0.000 1.649 72 N HN 0.413 nan 8.380 nan 0.000 0.479 73 D N 1.373 121.723 120.400 -0.084 0.000 2.457 73 D HA 0.399 5.014 4.640 -0.040 0.000 0.254 73 D C -0.463 175.787 176.300 -0.083 0.000 1.097 73 D CA 0.449 54.401 54.000 -0.080 0.000 0.870 73 D CB 1.000 41.745 40.800 -0.091 0.000 1.253 73 D HN 0.660 nan 8.370 nan 0.000 0.500 74 A N -0.033 122.736 122.820 -0.085 0.000 2.594 74 A HA 0.794 5.090 4.320 -0.040 0.000 0.291 74 A C -1.234 176.319 177.584 -0.052 0.000 1.105 74 A CA -0.663 51.331 52.037 -0.071 0.000 0.694 74 A CB 2.027 20.969 19.000 -0.096 0.000 1.291 74 A HN -0.008 nan 8.150 nan 0.000 0.410 75 R N 1.223 121.704 120.500 -0.030 0.000 2.514 75 R HA 0.513 4.829 4.340 -0.040 0.000 0.296 75 R C -0.591 175.715 176.300 0.009 0.000 1.012 75 R CA -0.139 55.955 56.100 -0.010 0.000 0.897 75 R CB 0.186 30.478 30.300 -0.014 0.000 1.184 75 R HN 0.730 nan 8.270 nan 0.000 0.440 76 N N 1.046 119.761 118.700 0.025 0.000 2.735 76 N HA -0.210 4.506 4.740 -0.040 0.000 0.248 76 N C -1.237 174.284 175.510 0.018 0.000 1.083 76 N CA 1.444 54.510 53.050 0.027 0.000 0.703 76 N CB -0.964 37.540 38.487 0.028 0.000 1.005 76 N HN 0.572 nan 8.380 nan 0.000 0.550 77 S N -1.111 114.595 115.700 0.010 0.000 2.499 77 S HA 0.681 5.126 4.470 -0.040 0.000 0.279 77 S C 1.038 175.645 174.600 0.012 0.000 1.219 77 S CA 0.199 58.405 58.200 0.010 0.000 1.062 77 S CB 1.558 64.751 63.200 -0.012 0.000 0.978 77 S HN 0.351 nan 8.310 nan 0.000 0.489 78 A N 5.278 128.110 122.820 0.020 0.000 2.013 78 A HA 0.437 4.732 4.320 -0.040 0.000 0.204 78 A C 0.546 178.138 177.584 0.014 0.000 1.262 78 A CA -0.032 52.007 52.037 0.004 0.000 0.800 78 A CB -0.239 18.753 19.000 -0.013 0.000 0.909 78 A HN 0.780 nan 8.150 nan 0.000 0.472 79 I N 2.608 123.217 120.570 0.066 0.000 2.436 79 I HA 0.200 4.346 4.170 -0.040 0.000 0.289 79 I C -2.287 173.957 176.117 0.211 0.000 1.083 79 I CA -1.762 59.623 61.300 0.142 0.000 1.372 79 I CB 0.904 39.016 38.000 0.185 0.000 1.408 79 I HN 0.115 nan 8.210 nan 0.000 0.516 80 P HA 0.121 nan 4.420 nan 0.000 0.272 80 P C -0.595 176.950 177.300 0.409 0.000 1.230 80 P CA -0.162 63.086 63.100 0.247 0.000 0.788 80 P CB 0.435 32.257 31.700 0.204 0.000 0.949 81 F N 0.314 120.295 119.950 0.052 0.000 2.370 81 F HA 0.310 4.814 4.527 -0.039 0.000 0.324 81 F C 0.639 176.455 175.800 0.026 0.000 1.116 81 F CA -0.930 57.091 58.000 0.035 0.000 1.123 81 F CB 0.135 39.150 39.000 0.024 0.000 1.238 81 F HN 0.087 nan 8.300 nan 0.000 0.536 82 L N 2.458 123.734 121.223 0.088 0.000 2.367 82 L HA 0.177 4.493 4.340 -0.040 0.000 0.275 82 L C -0.143 176.759 176.870 0.053 0.000 1.129 82 L CA -0.251 54.607 54.840 0.029 0.000 0.839 82 L CB 0.067 42.096 42.059 -0.050 0.000 1.133 82 L HN 0.424 nan 8.230 nan 0.000 0.453 83 D N 4.133 124.558 120.400 0.042 0.000 2.363 83 D HA 0.021 4.637 4.640 -0.040 0.000 0.263 83 D C 0.871 177.180 176.300 0.015 0.000 1.258 83 D CA 0.377 54.397 54.000 0.033 0.000 0.907 83 D CB 0.582 41.395 40.800 0.023 0.000 1.107 83 D HN 0.587 nan 8.370 nan 0.000 0.495 84 L N 3.548 124.781 121.223 0.018 0.000 2.418 84 L HA 0.027 4.343 4.340 -0.040 0.000 0.218 84 L C 2.184 179.056 176.870 0.002 0.000 1.125 84 L CA 0.267 55.110 54.840 0.006 0.000 0.835 84 L CB -0.113 41.952 42.059 0.010 0.000 0.953 84 L HN 0.305 nan 8.230 nan 0.000 0.454 85 K N 0.246 120.649 120.400 0.004 0.000 2.209 85 K HA -0.110 4.186 4.320 -0.040 0.000 0.204 85 K C 0.623 177.222 176.600 -0.002 0.000 1.048 85 K CA 1.062 57.349 56.287 0.001 0.000 0.940 85 K CB 0.012 32.512 32.500 -0.000 0.000 0.729 85 K HN 0.341 nan 8.250 nan 0.000 0.451 86 D N 0.303 120.701 120.400 -0.003 0.000 2.431 86 D HA 0.124 4.739 4.640 -0.040 0.000 0.213 86 D C 0.306 176.602 176.300 -0.007 0.000 1.130 86 D CA 0.030 54.027 54.000 -0.005 0.000 0.834 86 D CB 0.489 41.286 40.800 -0.005 0.000 0.985 86 D HN 0.120 nan 8.370 nan 0.000 0.504 87 I N 1.623 122.188 120.570 -0.009 0.000 2.588 87 I HA -0.043 4.103 4.170 -0.040 0.000 0.283 87 I C 1.048 177.159 176.117 -0.010 0.000 1.119 87 I CA -0.155 61.138 61.300 -0.012 0.000 1.419 87 I CB 0.434 38.424 38.000 -0.017 0.000 1.394 87 I HN -0.286 nan 8.210 nan 0.000 0.562 88 N N 5.638 124.331 118.700 -0.011 0.000 3.303 88 N HA 0.403 5.119 4.740 -0.040 0.000 0.304 88 N C -0.713 174.792 175.510 -0.008 0.000 1.302 88 N CA -0.001 53.044 53.050 -0.008 0.000 1.213 88 N CB -0.083 38.400 38.487 -0.007 0.000 1.481 88 N HN 0.731 nan 8.380 nan 0.000 0.546 89 A N 0.610 123.425 122.820 -0.008 0.000 2.515 89 A HA 0.619 4.915 4.320 -0.040 0.000 0.299 89 A C -1.130 176.452 177.584 -0.004 0.000 1.179 89 A CA -0.913 51.119 52.037 -0.007 0.000 0.656 89 A CB 0.986 19.977 19.000 -0.015 0.000 1.306 89 A HN 0.389 nan 8.150 nan 0.000 0.459 90 R N 0.179 120.677 120.500 -0.002 0.000 2.295 90 R HA 0.684 5.000 4.340 -0.040 0.000 0.324 90 R C -1.917 174.381 176.300 -0.004 0.000 0.968 90 R CA -0.288 55.812 56.100 0.000 0.000 0.837 90 R CB 0.441 30.745 30.300 0.006 0.000 1.133 90 R HN 0.520 nan 8.270 nan 0.000 0.450 91 I N 3.667 124.235 120.570 -0.003 0.000 2.447 91 I HA 0.255 4.401 4.170 -0.040 0.000 0.287 91 I C -0.259 175.858 176.117 0.001 0.000 1.023 91 I CA -0.561 60.735 61.300 -0.006 0.000 1.083 91 I CB 1.899 39.891 38.000 -0.012 0.000 1.245 91 I HN 0.489 nan 8.210 nan 0.000 0.434 92 E N 6.177 126.379 120.200 0.002 0.000 2.318 92 E HA 0.417 4.743 4.350 -0.040 0.000 0.265 92 E C -2.294 174.313 176.600 0.012 0.000 1.069 92 E CA -1.815 54.590 56.400 0.007 0.000 0.893 92 E CB 0.437 30.141 29.700 0.008 0.000 1.076 92 E HN 0.230 nan 8.360 nan 0.000 0.414 93 P HA 0.083 nan 4.420 nan 0.000 0.266 93 P C 0.666 177.981 177.300 0.025 0.000 1.195 93 P CA 0.679 63.792 63.100 0.022 0.000 0.768 93 P CB 0.427 32.139 31.700 0.020 0.000 0.838 94 G N 1.015 109.837 108.800 0.036 0.000 2.225 94 G HA2 -0.206 3.730 3.960 -0.040 0.000 0.254 94 G HA3 -0.206 3.730 3.960 -0.040 0.000 0.254 94 G C 0.471 175.394 174.900 0.038 0.000 0.988 94 G CA 0.031 45.155 45.100 0.040 0.000 0.625 94 G HN 0.873 nan 8.290 nan 0.000 0.527 95 A N 0.292 123.126 122.820 0.023 0.000 2.511 95 A HA 0.619 4.915 4.320 -0.040 0.000 0.242 95 A C 0.387 177.971 177.584 -0.000 0.000 1.069 95 A CA 0.430 52.466 52.037 -0.002 0.000 0.763 95 A CB 0.195 19.182 19.000 -0.022 0.000 1.001 95 A HN 0.981 nan 8.150 nan 0.000 0.498 96 L N 3.661 124.856 121.223 -0.048 0.000 2.318 96 L HA 0.465 4.781 4.340 -0.040 0.000 0.277 96 L C -0.871 175.748 176.870 -0.419 0.000 1.008 96 L CA 0.089 54.855 54.840 -0.124 0.000 0.846 96 L CB 0.713 42.801 42.059 0.047 0.000 1.220 96 L HN 0.562 nan 8.230 nan 0.000 0.423 97 I N 2.996 123.163 120.570 -0.671 0.000 2.410 97 I HA 0.420 4.566 4.170 -0.040 0.000 0.286 97 I C 0.196 175.852 176.117 -0.770 0.000 1.009 97 I CA -0.517 60.461 61.300 -0.538 0.000 1.111 97 I CB 1.807 39.649 38.000 -0.263 0.000 1.262 97 I HN 0.551 nan 8.210 nan 0.000 0.443 98 R N 3.204 123.366 120.500 -0.563 0.000 2.637 98 R HA 0.234 4.549 4.340 -0.040 0.000 0.269 98 R C 0.279 176.500 176.300 -0.131 0.000 1.089 98 R CA -0.658 55.244 56.100 -0.330 0.000 1.177 98 R CB 0.694 30.912 30.300 -0.137 0.000 1.091 98 R HN 0.471 nan 8.270 nan 0.000 0.540 99 E N 1.577 121.781 120.200 0.007 0.000 2.458 99 E HA -0.115 4.211 4.350 -0.040 0.000 0.264 99 E C -0.052 176.477 176.600 -0.118 0.000 1.097 99 E CA 0.604 56.991 56.400 -0.022 0.000 0.973 99 E CB 0.391 30.128 29.700 0.062 0.000 0.963 99 E HN 0.322 nan 8.360 nan 0.000 0.451 100 K N -1.029 119.265 120.400 -0.176 0.000 3.129 100 K HA -0.138 4.157 4.320 -0.040 0.000 0.273 100 K C -0.882 175.641 176.600 -0.128 0.000 1.123 100 K CA 0.371 56.540 56.287 -0.197 0.000 0.800 100 K CB -1.776 30.539 32.500 -0.309 0.000 1.238 100 K HN 0.216 nan 8.250 nan 0.000 0.492 101 V N 0.776 120.625 119.914 -0.109 0.000 2.532 101 V HA 0.337 4.433 4.120 -0.040 0.000 0.295 101 V C 0.464 176.510 176.094 -0.081 0.000 1.041 101 V CA -0.687 61.557 62.300 -0.094 0.000 0.926 101 V CB 1.883 33.643 31.823 -0.105 0.000 0.992 101 V HN 0.076 nan 8.190 nan 0.000 0.457 102 E N 4.244 124.401 120.200 -0.072 0.000 2.129 102 E HA 0.500 4.826 4.350 -0.040 0.000 0.268 102 E C -1.087 175.478 176.600 -0.058 0.000 0.900 102 E CA -0.270 56.093 56.400 -0.061 0.000 0.755 102 E CB 2.050 31.716 29.700 -0.056 0.000 1.117 102 E HN 0.506 nan 8.360 nan 0.000 0.410 103 I N 2.452 122.990 120.570 -0.053 0.000 2.382 103 I HA 0.272 4.418 4.170 -0.040 0.000 0.285 103 I C 0.981 177.071 176.117 -0.045 0.000 1.007 103 I CA -0.729 60.541 61.300 -0.050 0.000 1.142 103 I CB 1.676 39.647 38.000 -0.047 0.000 1.289 103 I HN 0.385 nan 8.210 nan 0.000 0.453 104 G N 4.223 112.993 108.800 -0.050 0.000 2.667 104 G HA2 0.067 4.003 3.960 -0.040 0.000 0.250 104 G HA3 0.067 4.003 3.960 -0.040 0.000 0.250 104 G C -0.277 174.598 174.900 -0.041 0.000 1.212 104 G CA -0.459 44.611 45.100 -0.051 0.000 0.874 104 G HN 0.530 nan 8.290 nan 0.000 0.561 105 D N 0.109 120.488 120.400 -0.035 0.000 2.450 105 D HA 0.226 4.842 4.640 -0.040 0.000 0.247 105 D C 0.827 177.118 176.300 -0.015 0.000 1.162 105 D CA 0.629 54.617 54.000 -0.020 0.000 0.879 105 D CB 0.990 41.783 40.800 -0.011 0.000 1.163 105 D HN 0.319 nan 8.370 nan 0.000 0.472 106 Q N -0.904 118.894 119.800 -0.004 0.000 2.481 106 Q HA -0.216 4.100 4.340 -0.040 0.000 0.258 106 Q C -0.358 175.646 176.000 0.006 0.000 0.961 106 Q CA 1.014 56.822 55.803 0.009 0.000 1.121 106 Q CB -1.762 26.992 28.738 0.027 0.000 1.503 106 Q HN 0.637 nan 8.270 nan 0.000 0.544 107 A N -0.696 122.117 122.820 -0.012 0.000 2.406 107 A HA 0.538 4.834 4.320 -0.040 0.000 0.243 107 A C 0.055 177.638 177.584 -0.002 0.000 1.082 107 A CA 0.248 52.277 52.037 -0.013 0.000 0.786 107 A CB 0.851 19.831 19.000 -0.032 0.000 1.029 107 A HN 0.276 nan 8.150 nan 0.000 0.495 108 V N 3.232 123.148 119.914 0.003 0.000 2.443 108 V HA 0.345 4.440 4.120 -0.040 0.000 0.293 108 V C -0.343 175.748 176.094 -0.005 0.000 1.021 108 V CA -0.474 61.830 62.300 0.007 0.000 0.848 108 V CB 1.035 32.874 31.823 0.026 0.000 0.998 108 V HN 0.689 nan 8.190 nan 0.000 0.424 113 A N 0.573 123.382 122.820 -0.018 0.000 2.466 113 A HA 0.647 4.943 4.320 -0.040 0.000 0.238 113 A C -0.057 177.501 177.584 -0.043 0.000 1.074 113 A CA 0.495 52.512 52.037 -0.033 0.000 0.774 113 A CB 0.046 19.020 19.000 -0.043 0.000 1.015 113 A HN 0.542 nan 8.150 nan 0.000 0.498 114 I N 2.026 122.566 120.570 -0.051 0.000 2.468 114 I HA 0.263 4.409 4.170 -0.040 0.000 0.285 114 I C -0.979 175.088 176.117 -0.083 0.000 1.039 114 I CA -0.058 61.202 61.300 -0.066 0.000 1.074 114 I CB 1.466 39.445 38.000 -0.035 0.000 1.228 114 I HN 0.423 nan 8.210 nan 0.000 0.436 115 L N 5.450 126.599 121.223 -0.123 0.000 2.295 115 L HA 0.459 4.775 4.340 -0.040 0.000 0.281 115 L C -0.001 176.789 176.870 -0.133 0.000 1.018 115 L CA -0.529 54.240 54.840 -0.119 0.000 0.841 115 L CB 1.011 42.996 42.059 -0.123 0.000 1.218 115 L HN 0.539 nan 8.230 nan 0.000 0.424 116 N N 2.476 121.122 118.700 -0.089 0.000 2.424 116 N HA 0.231 4.947 4.740 -0.040 0.000 0.257 116 N C -0.134 175.336 175.510 -0.066 0.000 1.250 116 N CA -0.328 52.680 53.050 -0.069 0.000 0.946 116 N CB 1.097 39.562 38.487 -0.037 0.000 1.175 116 N HN 0.556 nan 8.380 nan 0.000 0.477 117 I N 0.767 121.312 120.570 -0.041 0.000 2.919 117 I HA -0.041 4.105 4.170 -0.040 0.000 0.303 117 I C 1.393 177.482 176.117 -0.046 0.000 1.221 117 I CA 1.635 62.913 61.300 -0.035 0.000 1.444 117 I CB -0.149 37.862 38.000 0.020 0.000 1.331 117 I HN 0.867 nan 8.210 nan 0.000 0.572 118 G N 4.544 113.305 108.800 -0.065 0.000 2.234 118 G HA2 -0.283 3.653 3.960 -0.040 0.000 0.260 118 G HA3 -0.283 3.653 3.960 -0.040 0.000 0.260 118 G C 0.509 175.374 174.900 -0.059 0.000 0.987 118 G CA 0.154 45.217 45.100 -0.062 0.000 0.625 118 G HN 1.343 nan 8.290 nan 0.000 0.532 119 A N -0.325 122.457 122.820 -0.062 0.000 2.561 119 A HA 0.532 4.828 4.320 -0.040 0.000 0.234 119 A C 0.396 177.943 177.584 -0.062 0.000 1.055 119 A CA 1.080 53.080 52.037 -0.061 0.000 0.756 119 A CB 0.668 19.628 19.000 -0.067 0.000 0.986 119 A HN 1.278 nan 8.150 nan 0.000 0.505 120 V N 3.177 123.057 119.914 -0.057 0.000 2.531 120 V HA 0.440 4.536 4.120 -0.040 0.000 0.301 120 V C -0.514 175.546 176.094 -0.056 0.000 1.034 120 V CA -0.474 61.793 62.300 -0.055 0.000 0.865 120 V CB 1.815 33.609 31.823 -0.049 0.000 0.995 120 V HN 0.661 nan 8.190 nan 0.000 0.424 121 V N 3.967 123.846 119.914 -0.059 0.000 2.407 121 V HA 0.654 4.750 4.120 -0.040 0.000 0.291 121 V C 0.829 176.883 176.094 -0.066 0.000 1.018 121 V CA -0.350 61.913 62.300 -0.061 0.000 0.842 121 V CB 1.476 33.264 31.823 -0.059 0.000 0.996 121 V HN 0.947 nan 8.190 nan 0.000 0.426 122 G N 3.053 111.807 108.800 -0.077 0.000 2.651 122 G HA2 0.504 4.440 3.960 -0.040 0.000 0.260 122 G HA3 0.504 4.440 3.960 -0.040 0.000 0.260 122 G C 0.404 175.227 174.900 -0.128 0.000 1.216 122 G CA 0.006 45.047 45.100 -0.099 0.000 0.913 122 G HN 1.166 nan 8.290 nan 0.000 0.535 123 A N -0.943 121.783 122.820 -0.156 0.000 2.567 123 A HA 0.487 4.783 4.320 -0.040 0.000 0.240 123 A C 1.690 179.105 177.584 -0.282 0.000 1.053 123 A CA 1.320 53.254 52.037 -0.172 0.000 0.755 123 A CB -0.572 18.340 19.000 -0.147 0.000 0.978 123 A HN 2.622 nan 8.150 nan 0.000 0.507 124 G N 2.305 111.035 108.800 -0.117 0.000 2.184 124 G HA2 -0.225 3.711 3.960 -0.040 0.000 0.264 124 G HA3 -0.225 3.711 3.960 -0.040 0.000 0.264 124 G C 0.560 175.477 174.900 0.027 0.000 0.975 124 G CA 0.777 45.879 45.100 0.004 0.000 0.642 124 G HN 1.112 nan 8.290 nan 0.000 0.536 131 A N 0.202 122.999 122.820 -0.038 0.000 2.425 131 A HA 0.657 4.953 4.320 -0.040 0.000 0.242 131 A C -0.089 177.469 177.584 -0.044 0.000 1.077 131 A CA 0.168 52.176 52.037 -0.048 0.000 0.781 131 A CB 0.930 19.887 19.000 -0.073 0.000 1.020 131 A HN 0.811 nan 8.150 nan 0.000 0.494 132 V N 2.653 122.541 119.914 -0.042 0.000 2.443 132 V HA 0.323 4.418 4.120 -0.040 0.000 0.293 132 V C -0.928 175.140 176.094 -0.044 0.000 1.021 132 V CA -0.320 61.957 62.300 -0.039 0.000 0.848 132 V CB 1.223 33.029 31.823 -0.028 0.000 0.998 132 V HN 0.678 nan 8.190 nan 0.000 0.424 133 L N 4.830 126.023 121.223 -0.050 0.000 2.262 133 L HA 0.679 4.995 4.340 -0.040 0.000 0.288 133 L C 1.025 177.868 176.870 -0.045 0.000 1.035 133 L CA 0.579 55.389 54.840 -0.050 0.000 0.820 133 L CB 1.225 43.250 42.059 -0.058 0.000 1.204 133 L HN 0.749 nan 8.230 nan 0.000 0.424 134 G N 2.055 110.833 108.800 -0.037 0.000 2.684 134 G HA2 0.364 4.300 3.960 -0.040 0.000 0.255 134 G HA3 0.364 4.300 3.960 -0.040 0.000 0.255 134 G C 0.372 175.251 174.900 -0.035 0.000 1.219 134 G CA -0.240 44.841 45.100 -0.032 0.000 0.901 134 G HN 0.801 nan 8.290 nan 0.000 0.548 135 G N -1.150 107.632 108.800 -0.029 0.000 2.178 135 G HA2 0.260 4.196 3.960 -0.040 0.000 0.244 135 G HA3 0.260 4.196 3.960 -0.040 0.000 0.244 135 G C 0.868 175.746 174.900 -0.037 0.000 1.213 135 G CA 0.292 45.373 45.100 -0.031 0.000 0.912 135 G HN 0.883 nan 8.290 nan 0.000 0.474 136 R N -0.204 120.271 120.500 -0.042 0.000 4.016 136 R HA -0.222 4.094 4.340 -0.040 0.000 0.385 136 R C 1.135 177.410 176.300 -0.042 0.000 1.158 136 R CA 0.771 56.845 56.100 -0.044 0.000 1.117 136 R CB -1.981 28.292 30.300 -0.046 0.000 1.635 136 R HN 1.095 nan 8.270 nan 0.000 0.560 137 A N 1.484 124.279 122.820 -0.042 0.000 2.548 137 A HA 0.280 4.575 4.320 -0.040 0.000 0.247 137 A C 0.441 177.999 177.584 -0.043 0.000 1.067 137 A CA 0.777 52.790 52.037 -0.040 0.000 0.757 137 A CB 0.283 19.258 19.000 -0.041 0.000 0.996 137 A HN 0.172 nan 8.150 nan 0.000 0.504 138 T N 2.836 117.366 114.554 -0.040 0.000 2.786 138 T HA 0.511 4.836 4.350 -0.040 0.000 0.283 138 T C -0.461 174.215 174.700 -0.041 0.000 0.992 138 T CA -0.342 61.734 62.100 -0.040 0.000 0.954 138 T CB 1.153 70.000 68.868 -0.035 0.000 0.934 138 T HN 0.428 nan 8.240 nan 0.000 0.440 139 V N 2.924 122.811 119.914 -0.046 0.000 2.495 139 V HA 0.682 4.778 4.120 -0.040 0.000 0.298 139 V C 1.044 177.108 176.094 -0.050 0.000 1.031 139 V CA -0.750 61.522 62.300 -0.046 0.000 0.871 139 V CB 1.761 33.554 31.823 -0.050 0.000 0.988 139 V HN 1.016 nan 8.190 nan 0.000 0.432 140 G N 3.698 112.471 108.800 -0.046 0.000 2.479 140 G HA2 0.217 4.153 3.960 -0.040 0.000 0.275 140 G HA3 0.217 4.153 3.960 -0.040 0.000 0.275 140 G C -0.123 174.727 174.900 -0.084 0.000 1.421 140 G CA -0.575 44.493 45.100 -0.053 0.000 1.059 140 G HN 0.665 nan 8.290 nan 0.000 0.535 141 K N -0.522 119.807 120.400 -0.118 0.000 2.218 141 K HA 0.294 4.590 4.320 -0.040 0.000 0.276 141 K C -0.259 176.222 176.600 -0.198 0.000 1.022 141 K CA -0.282 55.833 56.287 -0.287 0.000 0.946 141 K CB 0.589 32.858 32.500 -0.385 0.000 1.000 141 K HN 0.697 nan 8.250 nan 0.000 0.468 142 H N -1.539 117.538 119.070 0.011 0.000 2.791 142 H HA -0.192 4.340 4.556 -0.040 0.000 0.302 142 H C -0.552 174.794 175.328 0.030 0.000 1.198 142 H CA -0.062 55.998 56.048 0.021 0.000 1.145 142 H CB -2.067 27.706 29.762 0.018 0.000 1.385 142 H HN 0.462 nan 8.280 nan 0.000 0.409 143 C N 0.456 119.807 119.300 0.085 0.000 2.382 143 C HA 0.357 4.793 4.460 -0.040 0.000 0.363 143 C C 1.058 176.120 174.990 0.120 0.000 1.213 143 C CA -0.510 58.555 59.018 0.078 0.000 2.363 143 C CB 1.005 28.758 27.740 0.021 0.000 2.397 143 C HN 0.629 nan 8.230 nan 0.000 0.573 144 H N 2.377 121.456 119.070 0.015 0.000 2.646 144 H HA 0.402 4.934 4.556 -0.040 0.000 0.328 144 H C -1.257 174.072 175.328 0.000 0.000 0.998 144 H CA -0.525 55.529 56.048 0.009 0.000 1.225 144 H CB 0.725 30.495 29.762 0.013 0.000 1.457 144 H HN 0.474 nan 8.280 nan 0.000 0.505 145 I N 5.112 125.464 120.570 -0.363 0.000 2.306 145 I HA 0.156 4.301 4.170 -0.040 0.000 0.288 145 I C 1.400 177.255 176.117 -0.436 0.000 1.036 145 I CA -0.231 60.899 61.300 -0.283 0.000 1.221 145 I CB 0.404 38.307 38.000 -0.160 0.000 1.385 145 I HN 0.644 nan 8.210 nan 0.000 0.472 146 G N 4.633 113.240 108.800 -0.321 0.000 2.664 146 G HA2 0.344 4.280 3.960 -0.040 0.000 0.242 146 G HA3 0.344 4.280 3.960 -0.040 0.000 0.242 146 G C 0.332 175.159 174.900 -0.122 0.000 1.225 146 G CA -0.368 44.599 45.100 -0.221 0.000 0.849 146 G HN 0.815 nan 8.290 nan 0.000 0.581 147 A N -0.318 122.470 122.820 -0.053 0.000 2.567 147 A HA 0.481 4.777 4.320 -0.040 0.000 0.240 147 A C 1.801 179.370 177.584 -0.024 0.000 1.053 147 A CA 1.350 53.370 52.037 -0.028 0.000 0.755 147 A CB -0.549 18.454 19.000 0.005 0.000 0.978 147 A HN 2.650 nan 8.150 nan 0.000 0.507 148 G N 2.284 111.068 108.800 -0.027 0.000 2.220 148 G HA2 -0.260 3.676 3.960 -0.040 0.000 0.269 148 G HA3 -0.260 3.676 3.960 -0.040 0.000 0.269 148 G C 0.589 175.474 174.900 -0.025 0.000 0.977 148 G CA 0.804 45.892 45.100 -0.020 0.000 0.634 148 G HN 1.261 nan 8.290 nan 0.000 0.539 149 T N 0.737 115.269 114.554 -0.036 0.000 2.928 149 T HA 0.404 4.730 4.350 -0.040 0.000 0.305 149 T C 0.438 175.116 174.700 -0.036 0.000 1.035 149 T CA 0.418 62.496 62.100 -0.037 0.000 1.145 149 T CB 1.942 70.780 68.868 -0.051 0.000 0.963 149 T HN 0.498 nan 8.240 nan 0.000 0.545 150 V N 5.379 125.276 119.914 -0.029 0.000 2.384 150 V HA 0.376 4.472 4.120 -0.040 0.000 0.287 150 V C -0.018 176.059 176.094 -0.028 0.000 1.020 150 V CA -0.767 61.517 62.300 -0.027 0.000 0.850 150 V CB 1.343 33.154 31.823 -0.020 0.000 0.987 150 V HN 0.680 nan 8.190 nan 0.000 0.436 151 L N 4.774 125.978 121.223 -0.032 0.000 2.262 151 L HA 0.645 4.961 4.340 -0.040 0.000 0.288 151 L C 0.772 177.626 176.870 -0.028 0.000 1.035 151 L CA -0.478 54.343 54.840 -0.031 0.000 0.820 151 L CB 1.367 43.403 42.059 -0.037 0.000 1.204 151 L HN 0.740 nan 8.230 nan 0.000 0.424 152 A N 2.701 125.506 122.820 -0.024 0.000 2.531 152 A HA 0.470 4.765 4.320 -0.040 0.000 0.236 152 A C 0.695 178.265 177.584 -0.024 0.000 1.062 152 A CA 0.268 52.292 52.037 -0.021 0.000 0.760 152 A CB 0.258 19.247 19.000 -0.018 0.000 0.995 152 A HN 0.785 nan 8.150 nan 0.000 0.501 153 G N -0.502 108.285 108.800 -0.022 0.000 2.400 153 G HA2 0.523 4.459 3.960 -0.040 0.000 0.301 153 G HA3 0.523 4.459 3.960 -0.040 0.000 0.301 153 G C -0.856 174.029 174.900 -0.025 0.000 1.154 153 G CA -0.332 44.753 45.100 -0.024 0.000 0.852 153 G HN 1.018 nan 8.290 nan 0.000 0.511 154 V N 3.680 123.575 119.914 -0.030 0.000 2.439 154 V HA 0.200 4.296 4.120 -0.040 0.000 0.277 154 V C 0.269 176.337 176.094 -0.044 0.000 1.008 154 V CA -0.562 61.717 62.300 -0.035 0.000 0.846 154 V CB 0.929 32.730 31.823 -0.037 0.000 1.031 154 V HN 0.679 nan 8.190 nan 0.000 0.441 155 I N 1.713 122.259 120.570 -0.040 0.000 2.685 155 I HA 0.218 4.364 4.170 -0.040 0.000 0.251 155 I C 1.137 177.212 176.117 -0.069 0.000 1.102 155 I CA 0.961 62.232 61.300 -0.048 0.000 1.442 155 I CB 0.128 38.112 38.000 -0.026 0.000 1.194 155 I HN 0.694 nan 8.210 nan 0.000 0.448 156 E N 3.653 123.820 120.200 -0.054 0.000 2.212 156 E HA 0.425 4.751 4.350 -0.040 0.000 0.268 156 E C -2.771 173.800 176.600 -0.049 0.000 0.902 156 E CA -2.017 54.347 56.400 -0.060 0.000 0.779 156 E CB 1.913 31.590 29.700 -0.039 0.000 1.172 156 E HN -0.009 nan 8.360 nan 0.000 0.409 157 P HA 0.285 nan 4.420 nan 0.000 0.276 157 P C -2.078 175.140 177.300 -0.136 0.000 1.244 157 P CA -1.531 61.524 63.100 -0.075 0.000 0.801 157 P CB 0.587 32.262 31.700 -0.041 0.000 1.006 158 P HA -0.125 nan 4.420 nan 0.000 0.220 158 P C 1.285 178.385 177.300 -0.334 0.000 1.148 158 P CA 1.217 64.043 63.100 -0.457 0.000 0.803 158 P CB -0.229 30.826 31.700 -1.076 0.000 0.782 159 S N -0.883 114.719 115.700 -0.163 0.000 2.515 159 S HA 0.150 4.596 4.470 -0.040 0.000 0.231 159 S C 1.221 175.807 174.600 -0.023 0.000 0.987 159 S CA 0.057 58.245 58.200 -0.019 0.000 0.936 159 S CB -0.976 62.254 63.200 0.051 0.000 0.766 159 S HN 0.188 nan 8.310 nan 0.000 0.528 160 A N 1.643 124.434 122.820 -0.048 0.000 2.440 160 A HA 0.682 4.977 4.320 -0.040 0.000 0.251 160 A C 0.628 178.191 177.584 -0.035 0.000 1.089 160 A CA -0.089 51.927 52.037 -0.035 0.000 0.779 160 A CB -0.213 18.764 19.000 -0.039 0.000 1.022 160 A HN 0.811 nan 8.150 nan 0.000 0.492 161 A N 4.594 127.401 122.820 -0.022 0.000 2.440 161 A HA 0.577 4.873 4.320 -0.040 0.000 0.251 161 A C -1.775 175.794 177.584 -0.026 0.000 1.089 161 A CA -1.060 50.964 52.037 -0.020 0.000 0.779 161 A CB -0.335 18.657 19.000 -0.014 0.000 1.022 161 A HN 0.721 nan 8.150 nan 0.000 0.492 162 P HA 0.256 nan 4.420 nan 0.000 0.282 162 P C -0.302 176.982 177.300 -0.026 0.000 1.287 162 P CA -0.484 62.598 63.100 -0.030 0.000 0.792 162 P CB 0.451 32.131 31.700 -0.033 0.000 1.163 163 V N 0.379 120.277 119.914 -0.027 0.000 2.599 163 V HA 0.009 4.104 4.120 -0.040 0.000 0.300 163 V C 0.479 176.556 176.094 -0.028 0.000 1.034 163 V CA 0.493 62.777 62.300 -0.027 0.000 1.115 163 V CB 0.491 32.297 31.823 -0.028 0.000 0.934 163 V HN 0.175 nan 8.190 nan 0.000 0.485 164 V N 6.789 126.687 119.914 -0.026 0.000 2.407 164 V HA 0.435 4.531 4.120 -0.040 0.000 0.291 164 V C -0.242 175.835 176.094 -0.029 0.000 1.018 164 V CA -0.598 61.685 62.300 -0.027 0.000 0.842 164 V CB 1.692 33.501 31.823 -0.024 0.000 0.996 164 V HN 0.573 nan 8.190 nan 0.000 0.426 165 I N 4.204 124.755 120.570 -0.031 0.000 2.321 165 I HA 0.443 4.589 4.170 -0.040 0.000 0.291 165 I C 0.745 176.843 176.117 -0.032 0.000 0.998 165 I CA -0.407 60.874 61.300 -0.032 0.000 1.227 165 I CB 1.148 39.129 38.000 -0.032 0.000 1.368 165 I HN 0.660 nan 8.210 nan 0.000 0.466 166 E N 4.262 124.441 120.200 -0.035 0.000 2.405 166 E HA 0.152 4.477 4.350 -0.040 0.000 0.253 166 E C -0.151 176.433 176.600 -0.027 0.000 1.257 166 E CA -0.715 55.665 56.400 -0.034 0.000 0.960 166 E CB 0.632 30.305 29.700 -0.045 0.000 1.077 166 E HN 0.402 nan 8.360 nan 0.000 0.512 167 N N 2.130 120.821 118.700 -0.015 0.000 2.407 167 N HA -0.068 4.648 4.740 -0.040 0.000 0.250 167 N C -0.181 175.344 175.510 0.025 0.000 1.236 167 N CA 0.580 53.638 53.050 0.013 0.000 0.879 167 N CB 0.220 38.732 38.487 0.041 0.000 1.088 167 N HN 0.492 nan 8.380 nan 0.000 0.450 168 E N -2.616 117.623 120.200 0.064 0.000 3.413 168 E HA -0.176 4.150 4.350 -0.040 0.000 0.300 168 E C -0.766 175.862 176.600 0.046 0.000 0.891 168 E CA 0.312 56.759 56.400 0.078 0.000 1.050 168 E CB -1.866 27.882 29.700 0.080 0.000 1.534 168 E HN 0.253 nan 8.360 nan 0.000 0.436 169 V N 1.362 121.292 119.914 0.027 0.000 2.649 169 V HA 0.227 4.323 4.120 -0.040 0.000 0.292 169 V C 0.724 176.848 176.094 0.050 0.000 1.055 169 V CA -0.274 62.036 62.300 0.017 0.000 1.023 169 V CB 1.793 33.611 31.823 -0.008 0.000 0.992 169 V HN 0.047 nan 8.190 nan 0.000 0.480 170 V N 6.229 126.176 119.914 0.055 0.000 2.448 170 V HA 0.517 4.613 4.120 -0.040 0.000 0.295 170 V C -0.249 175.884 176.094 0.065 0.000 1.025 170 V CA -0.379 61.977 62.300 0.095 0.000 0.859 170 V CB 1.648 33.529 31.823 0.097 0.000 0.988 170 V HN 0.642 nan 8.190 nan 0.000 0.431 171 I N 3.565 124.170 120.570 0.059 0.000 2.406 171 I HA 0.549 4.694 4.170 -0.040 0.000 0.290 171 I C 1.050 177.191 176.117 0.040 0.000 0.999 171 I CA -0.473 60.842 61.300 0.025 0.000 1.124 171 I CB 1.898 39.891 38.000 -0.013 0.000 1.289 171 I HN 0.719 nan 8.210 nan 0.000 0.441 172 G N 3.774 112.597 108.800 0.039 0.000 2.699 172 G HA2 0.402 4.338 3.960 -0.040 0.000 0.246 172 G HA3 0.402 4.338 3.960 -0.040 0.000 0.246 172 G C 0.168 175.080 174.900 0.019 0.000 1.219 172 G CA -0.340 44.786 45.100 0.043 0.000 0.866 172 G HN 0.807 nan 8.290 nan 0.000 0.572 173 A N 0.309 123.144 122.820 0.026 0.000 2.498 173 A HA 0.363 4.659 4.320 -0.040 0.000 0.239 173 A C 1.160 178.745 177.584 0.002 0.000 1.068 173 A CA 0.336 52.380 52.037 0.011 0.000 0.766 173 A CB -0.124 18.888 19.000 0.021 0.000 1.003 173 A HN 1.049 nan 8.150 nan 0.000 0.497 174 N N -1.576 117.120 118.700 -0.006 0.000 2.693 174 N HA -0.195 4.521 4.740 -0.040 0.000 0.249 174 N C 0.218 175.724 175.510 -0.007 0.000 1.119 174 N CA 1.217 54.264 53.050 -0.007 0.000 0.717 174 N CB -1.677 36.808 38.487 -0.002 0.000 1.071 174 N HN 1.154 nan 8.380 nan 0.000 0.555 175 A N -0.628 122.186 122.820 -0.009 0.000 2.313 175 A HA 0.623 4.919 4.320 -0.040 0.000 0.261 175 A C 0.413 177.989 177.584 -0.013 0.000 1.090 175 A CA -0.111 51.920 52.037 -0.009 0.000 0.807 175 A CB 0.983 19.978 19.000 -0.008 0.000 1.055 175 A HN 0.072 nan 8.150 nan 0.000 0.492 176 V N 0.829 120.736 119.914 -0.012 0.000 2.588 176 V HA 0.428 4.524 4.120 -0.040 0.000 0.304 176 V C -0.648 175.438 176.094 -0.014 0.000 1.042 176 V CA -0.511 61.781 62.300 -0.014 0.000 0.877 176 V CB 1.723 33.539 31.823 -0.011 0.000 0.996 176 V HN 0.629 nan 8.190 nan 0.000 0.425 177 V N 5.914 125.818 119.914 -0.017 0.000 2.357 177 V HA 0.445 4.540 4.120 -0.040 0.000 0.284 177 V C 0.204 176.288 176.094 -0.017 0.000 1.018 177 V CA -0.436 61.853 62.300 -0.017 0.000 0.841 177 V CB 1.373 33.184 31.823 -0.021 0.000 0.991 177 V HN 0.636 nan 8.190 nan 0.000 0.437 178 L N 2.695 123.910 121.223 -0.014 0.000 2.479 178 L HA 0.351 4.666 4.340 -0.040 0.000 0.248 178 L C 0.617 177.478 176.870 -0.015 0.000 1.205 178 L CA -0.711 54.121 54.840 -0.013 0.000 0.817 178 L CB 0.490 42.542 42.059 -0.011 0.000 1.162 178 L HN 0.586 nan 8.230 nan 0.000 0.486 179 E N 0.652 120.843 120.200 -0.015 0.000 2.480 179 E HA 0.195 4.520 4.350 -0.040 0.000 0.258 179 E C 0.833 177.423 176.600 -0.016 0.000 0.984 179 E CA 1.121 57.511 56.400 -0.017 0.000 0.930 179 E CB 0.150 29.840 29.700 -0.016 0.000 0.936 179 E HN 0.740 nan 8.360 nan 0.000 0.466 180 G N 1.842 110.631 108.800 -0.019 0.000 2.205 180 G HA2 -0.304 3.632 3.960 -0.040 0.000 0.261 180 G HA3 -0.304 3.632 3.960 -0.040 0.000 0.261 180 G C 0.381 175.271 174.900 -0.016 0.000 0.980 180 G CA 0.110 45.200 45.100 -0.017 0.000 0.632 180 G HN 0.473 nan 8.290 nan 0.000 0.533 181 V N 1.594 121.498 119.914 -0.016 0.000 2.585 181 V HA 0.346 4.442 4.120 -0.040 0.000 0.296 181 V C 1.108 177.191 176.094 -0.018 0.000 1.035 181 V CA 0.405 62.696 62.300 -0.015 0.000 1.084 181 V CB 1.304 33.118 31.823 -0.015 0.000 0.953 181 V HN 0.537 nan 8.190 nan 0.000 0.483 182 R N 4.091 124.580 120.500 -0.017 0.000 2.294 182 R HA 0.576 4.892 4.340 -0.040 0.000 0.319 182 R C -1.408 174.878 176.300 -0.024 0.000 0.984 182 R CA -0.506 55.582 56.100 -0.021 0.000 0.861 182 R CB 1.442 31.731 30.300 -0.018 0.000 1.104 182 R HN 0.531 nan 8.270 nan 0.000 0.451 183 V N 4.588 124.485 119.914 -0.028 0.000 2.347 183 V HA 0.381 4.476 4.120 -0.040 0.000 0.280 183 V C 0.956 177.022 176.094 -0.047 0.000 1.021 183 V CA -0.671 61.609 62.300 -0.033 0.000 0.847 183 V CB 1.246 33.052 31.823 -0.030 0.000 0.990 183 V HN 0.984 nan 8.190 nan 0.000 0.444 184 G N 3.042 111.807 108.800 -0.058 0.000 2.614 184 G HA2 0.219 4.155 3.960 -0.040 0.000 0.239 184 G HA3 0.219 4.155 3.960 -0.040 0.000 0.239 184 G C 0.023 174.836 174.900 -0.144 0.000 1.240 184 G CA -0.280 44.767 45.100 -0.088 0.000 0.842 184 G HN 0.815 nan 8.290 nan 0.000 0.584 185 E N -0.230 119.860 120.200 -0.183 0.000 2.502 185 E HA 0.257 4.583 4.350 -0.040 0.000 0.261 185 E C 1.471 177.791 176.600 -0.467 0.000 0.974 185 E CA 0.918 57.178 56.400 -0.234 0.000 0.936 185 E CB -0.053 29.546 29.700 -0.169 0.000 0.926 185 E HN 1.070 nan 8.360 nan 0.000 0.459 186 G N 2.455 111.114 108.800 -0.236 0.000 2.166 186 G HA2 -0.332 3.604 3.960 -0.040 0.000 0.260 186 G HA3 -0.332 3.604 3.960 -0.040 0.000 0.260 186 G C 0.275 175.121 174.900 -0.090 0.000 0.986 186 G CA 0.285 45.306 45.100 -0.131 0.000 0.683 186 G HN 0.818 nan 8.290 nan 0.000 0.527 187 A N -1.042 121.707 122.820 -0.120 0.000 2.313 187 A HA 0.772 5.068 4.320 -0.040 0.000 0.261 187 A C 0.256 177.835 177.584 -0.008 0.000 1.090 187 A CA 0.334 52.339 52.037 -0.053 0.000 0.807 187 A CB 1.291 20.254 19.000 -0.061 0.000 1.055 187 A HN 1.186 nan 8.150 nan 0.000 0.492 188 V N 1.281 121.200 119.914 0.007 0.000 2.588 188 V HA 0.425 4.521 4.120 -0.040 0.000 0.304 188 V C -0.579 175.523 176.094 0.013 0.000 1.042 188 V CA -0.512 61.799 62.300 0.018 0.000 0.877 188 V CB 1.647 33.485 31.823 0.026 0.000 0.996 188 V HN 0.626 nan 8.190 nan 0.000 0.425 189 V N 4.024 123.946 119.914 0.014 0.000 2.384 189 V HA 0.696 4.792 4.120 -0.040 0.000 0.287 189 V C 0.674 176.777 176.094 0.015 0.000 1.020 189 V CA -0.538 61.768 62.300 0.010 0.000 0.850 189 V CB 1.585 33.410 31.823 0.002 0.000 0.987 189 V HN 1.034 nan 8.190 nan 0.000 0.436 190 A N 4.214 127.042 122.820 0.013 0.000 2.406 190 A HA 0.688 4.984 4.320 -0.040 0.000 0.243 190 A C 0.876 178.468 177.584 0.014 0.000 1.082 190 A CA 0.289 52.335 52.037 0.015 0.000 0.786 190 A CB 0.245 19.252 19.000 0.012 0.000 1.029 190 A HN 1.468 nan 8.150 nan 0.000 0.495 191 A N 0.365 123.195 122.820 0.016 0.000 2.565 191 A HA 0.455 4.750 4.320 -0.040 0.000 0.237 191 A C 1.669 179.258 177.584 0.008 0.000 1.053 191 A CA 0.876 52.921 52.037 0.014 0.000 0.755 191 A CB -0.913 18.097 19.000 0.017 0.000 0.980 191 A HN 2.780 nan 8.150 nan 0.000 0.506 192 G N 0.552 109.355 108.800 0.005 0.000 2.168 192 G HA2 0.116 4.052 3.960 -0.040 0.000 0.263 192 G HA3 0.116 4.052 3.960 -0.040 0.000 0.263 192 G C 0.606 175.507 174.900 0.001 0.000 0.977 192 G CA 0.678 45.780 45.100 0.002 0.000 0.659 192 G HN 2.230 nan 8.290 nan 0.000 0.533 193 A N -0.640 122.181 122.820 0.001 0.000 2.407 193 A HA 0.673 4.969 4.320 -0.040 0.000 0.248 193 A C 0.355 177.938 177.584 -0.003 0.000 1.082 193 A CA 0.394 52.431 52.037 0.000 0.000 0.785 193 A CB 1.112 20.113 19.000 0.001 0.000 1.020 193 A HN 1.162 nan 8.150 nan 0.000 0.489 194 V N 3.174 123.087 119.914 -0.003 0.000 2.350 194 V HA 0.274 4.370 4.120 -0.040 0.000 0.285 194 V C -0.282 175.809 176.094 -0.005 0.000 1.014 194 V CA -0.503 61.794 62.300 -0.005 0.000 0.831 194 V CB 1.258 33.078 31.823 -0.004 0.000 1.000 194 V HN 0.590 nan 8.190 nan 0.000 0.433 195 V N 6.400 126.310 119.914 -0.007 0.000 2.368 195 V HA 0.154 4.249 4.120 -0.040 0.000 0.266 195 V C 0.948 177.038 176.094 -0.008 0.000 1.045 195 V CA 0.142 62.437 62.300 -0.007 0.000 0.899 195 V CB 1.301 33.118 31.823 -0.009 0.000 1.006 195 V HN 0.814 nan 8.190 nan 0.000 0.470 196 V N 1.706 121.617 119.914 -0.006 0.000 3.661 196 V HA 0.378 4.474 4.120 -0.040 0.000 0.271 196 V C 0.490 176.580 176.094 -0.006 0.000 1.315 196 V CA 0.545 62.842 62.300 -0.006 0.000 1.072 196 V CB -0.326 31.495 31.823 -0.004 0.000 0.830 196 V HN 0.908 nan 8.190 nan 0.000 0.443 197 E N -0.714 119.482 120.200 -0.006 0.000 2.429 197 E HA 0.382 4.708 4.350 -0.040 0.000 0.276 197 E C -1.685 174.910 176.600 -0.008 0.000 0.953 197 E CA -1.042 55.355 56.400 -0.006 0.000 0.787 197 E CB 1.041 30.738 29.700 -0.004 0.000 1.307 197 E HN 0.043 nan 8.360 nan 0.000 0.458 198 D N 0.769 121.164 120.400 -0.008 0.000 2.571 198 D HA 0.090 4.706 4.640 -0.040 0.000 0.231 198 D C -0.434 175.860 176.300 -0.010 0.000 1.133 198 D CA 0.261 54.255 54.000 -0.010 0.000 0.862 198 D CB 0.909 41.704 40.800 -0.009 0.000 1.179 198 D HN 0.207 nan 8.370 nan 0.000 0.474 199 V N 4.962 124.867 119.914 -0.015 0.000 2.370 199 V HA 0.256 4.351 4.120 -0.040 0.000 0.279 199 V C -1.963 174.119 176.094 -0.021 0.000 1.029 199 V CA -1.626 60.665 62.300 -0.015 0.000 0.870 199 V CB 1.409 33.221 31.823 -0.019 0.000 0.984 199 V HN 0.436 nan 8.190 nan 0.000 0.451 200 P HA 0.183 nan 4.420 nan 0.000 0.269 200 P C -0.132 177.147 177.300 -0.034 0.000 1.215 200 P CA -0.062 63.030 63.100 -0.012 0.000 0.780 200 P CB 0.483 32.186 31.700 0.006 0.000 0.898 201 A N 2.607 125.395 122.820 -0.054 0.000 2.561 201 A HA -0.022 4.274 4.320 -0.040 0.000 0.234 201 A C 0.123 177.652 177.584 -0.093 0.000 1.055 201 A CA 0.348 52.287 52.037 -0.164 0.000 0.756 201 A CB -1.294 17.619 19.000 -0.145 0.000 0.986 201 A HN 0.844 nan 8.150 nan 0.000 0.505 202 H N -0.574 118.501 119.070 0.008 0.000 2.713 202 H HA -0.156 4.376 4.556 -0.040 0.000 0.311 202 H C 0.449 175.780 175.328 0.006 0.000 1.175 202 H CA 1.275 57.327 56.048 0.007 0.000 1.143 202 H CB -2.194 27.571 29.762 0.006 0.000 1.434 202 H HN 1.095 nan 8.280 nan 0.000 0.418 203 T N -3.079 111.507 114.554 0.054 0.000 2.916 203 T HA 0.715 5.041 4.350 -0.040 0.000 0.292 203 T C -0.079 174.636 174.700 0.025 0.000 1.055 203 T CA -0.814 61.311 62.100 0.041 0.000 1.009 203 T CB 2.482 71.366 68.868 0.025 0.000 1.118 203 T HN 0.080 nan 8.240 nan 0.000 0.497 204 V N 2.591 122.519 119.914 0.024 0.000 2.398 204 V HA 0.669 4.765 4.120 -0.040 0.000 0.286 204 V C 0.372 176.473 176.094 0.012 0.000 1.026 204 V CA -0.716 61.595 62.300 0.018 0.000 0.868 204 V CB 0.978 32.812 31.823 0.019 0.000 0.982 204 V HN 1.012 nan 8.190 nan 0.000 0.443 205 V N 1.834 121.753 119.914 0.008 0.000 2.815 205 V HA 1.092 5.188 4.120 -0.040 0.000 0.314 205 V C -0.193 175.905 176.094 0.006 0.000 1.064 205 V CA -0.654 61.650 62.300 0.006 0.000 0.952 205 V CB 1.684 33.509 31.823 0.002 0.000 1.020 205 V HN 1.304 nan 8.190 nan 0.000 0.439 206 A N 1.419 124.242 122.820 0.005 0.000 2.604 206 A HA 1.040 5.336 4.320 -0.040 0.000 0.295 206 A C -0.008 177.579 177.584 0.004 0.000 1.067 206 A CA -0.033 52.007 52.037 0.005 0.000 0.683 206 A CB 1.189 20.193 19.000 0.007 0.000 1.281 206 A HN 2.934 nan 8.150 nan 0.000 0.407 207 G N -1.356 107.446 108.800 0.003 0.000 2.423 207 G HA2 0.449 4.385 3.960 -0.040 0.000 0.684 207 G HA3 0.449 4.385 3.960 -0.040 0.000 0.684 207 G C -1.235 173.666 174.900 0.001 0.000 1.309 207 G CA -0.195 44.906 45.100 0.002 0.000 0.950 207 G HN 1.785 nan 8.290 nan 0.000 0.587 208 V N 3.121 123.035 119.914 0.001 0.000 2.327 208 V HA 0.538 4.634 4.120 -0.040 0.000 0.272 208 V C -1.234 174.860 176.094 0.000 0.000 1.019 208 V CA -0.671 61.629 62.300 0.000 0.000 0.814 208 V CB 0.879 32.702 31.823 0.000 0.000 1.040 208 V HN 0.884 nan 8.190 nan 0.000 0.440 209 P HA 0.618 nan 4.420 nan 0.000 0.278 209 P C -0.334 176.966 177.300 -0.000 0.000 1.258 209 P CA -0.376 62.723 63.100 -0.001 0.000 0.811 209 P CB 1.458 33.157 31.700 -0.001 0.000 1.063 210 A N 1.978 124.797 122.820 -0.001 0.000 2.425 210 A HA 0.356 4.652 4.320 -0.040 0.000 0.249 210 A C 0.224 177.808 177.584 0.001 0.000 1.084 210 A CA -0.005 52.032 52.037 0.000 0.000 0.781 210 A CB -0.075 18.924 19.000 -0.001 0.000 1.019 210 A HN 0.549 nan 8.150 nan 0.000 0.490 211 K N 0.996 121.397 120.400 0.002 0.000 2.395 211 K HA 0.514 4.810 4.320 -0.040 0.000 0.247 211 K C -1.143 175.459 176.600 0.004 0.000 0.973 211 K CA -0.961 55.328 56.287 0.003 0.000 0.828 211 K CB 2.214 34.716 32.500 0.003 0.000 1.272 211 K HN 0.390 nan 8.250 nan 0.000 0.439 212 V N 3.635 123.552 119.914 0.005 0.000 2.485 212 V HA -0.022 4.074 4.120 -0.040 0.000 0.287 212 V C 1.229 177.327 176.094 0.008 0.000 1.022 212 V CA 0.522 62.826 62.300 0.007 0.000 1.067 212 V CB -0.157 31.671 31.823 0.008 0.000 0.967 212 V HN 0.715 nan 8.190 nan 0.000 0.479 213 I N 2.413 122.988 120.570 0.009 0.000 3.790 213 I HA 0.413 4.559 4.170 -0.040 0.000 0.305 213 I C 0.655 176.778 176.117 0.010 0.000 1.253 213 I CA 0.274 61.580 61.300 0.009 0.000 1.355 213 I CB 0.255 38.260 38.000 0.008 0.000 1.137 213 I HN 0.607 nan 8.210 nan 0.000 0.435 214 K N 1.519 121.927 120.400 0.013 0.000 2.622 214 K HA 0.311 4.607 4.320 -0.040 0.000 0.273 214 K C -1.802 174.811 176.600 0.022 0.000 0.957 214 K CA -0.549 55.747 56.287 0.015 0.000 0.861 214 K CB 1.439 33.947 32.500 0.014 0.000 1.405 214 K HN 0.118 nan 8.250 nan 0.000 0.406 215 Q N 2.771 122.585 119.800 0.023 0.000 2.286 215 Q HA 0.348 4.663 4.340 -0.040 0.000 0.257 215 Q C -0.093 175.926 176.000 0.033 0.000 0.941 215 Q CA -0.424 55.399 55.803 0.033 0.000 0.912 215 Q CB 1.042 29.797 28.738 0.029 0.000 1.192 215 Q HN 0.460 nan 8.270 nan 0.000 0.410 216 I N 1.768 122.369 120.570 0.051 0.000 2.365 216 I HA 0.211 4.356 4.170 -0.040 0.000 0.291 216 I C -0.130 175.998 176.117 0.017 0.000 1.004 216 I CA -0.382 60.944 61.300 0.043 0.000 1.311 216 I CB 0.977 39.020 38.000 0.072 0.000 1.401 216 I HN 0.449 nan 8.210 nan 0.000 0.491 217 D N 0.000 120.396 120.400 -0.007 0.000 6.856 217 D HA 0.000 4.616 4.640 -0.040 0.000 0.175 217 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 217 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683