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 1xrg_1_C DATA FIRST_RESID -10 DATA SEQUENCE QSTSLYKKAG LXYIEVVKTN KAPEAIGPYS QAIVTGSFVY TSGQIPINPQ DATA SEQUENCE TGEVVDGGIE EQAKQVLENL KNVLEAAGSS LNKVVKTTVF IKDXDSFAKV DATA SEQUENCE NEVYAKYFSE PYPARSCVEV SKLPKGVLIE IEAVAIK 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 -10 Q HA 0.000 nan 4.340 nan 0.000 0.214 -10 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 -10 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 -10 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 -9 S N 1.481 117.177 115.700 -0.006 0.000 2.548 -9 S HA 0.435 4.904 4.470 -0.000 0.000 0.277 -9 S C 0.930 175.533 174.600 0.003 0.000 1.315 -9 S CA 0.743 58.943 58.200 -0.001 0.000 1.050 -9 S CB 1.039 64.237 63.200 -0.003 0.000 0.918 -9 S HN 1.083 nan 8.310 nan 0.000 0.497 -8 T N 0.688 115.250 114.554 0.013 0.000 3.266 -8 T HA 0.206 4.556 4.350 -0.000 0.000 0.278 -8 T C 1.130 175.857 174.700 0.045 0.000 1.010 -8 T CA 0.077 62.192 62.100 0.026 0.000 0.909 -8 T CB -0.271 68.613 68.868 0.026 0.000 1.122 -8 T HN 0.542 nan 8.240 nan 0.000 0.536 -7 S N 0.852 116.575 115.700 0.038 0.000 2.478 -7 S HA 0.297 4.767 4.470 -0.000 0.000 0.222 -7 S C 0.779 175.421 174.600 0.069 0.000 1.008 -7 S CA -0.504 57.731 58.200 0.060 0.000 0.928 -7 S CB -0.500 62.722 63.200 0.036 0.000 0.781 -7 S HN 0.529 nan 8.310 nan 0.000 0.518 -6 L N 3.019 124.253 121.223 0.018 0.000 2.455 -6 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 -6 L C -0.099 176.809 176.870 0.064 0.000 1.174 -6 L CA -0.434 54.382 54.840 -0.039 0.000 0.869 -6 L CB 0.059 42.092 42.059 -0.044 0.000 1.130 -6 L HN 0.500 nan 8.230 nan 0.000 0.474 -5 Y N 1.281 121.611 120.300 0.049 0.000 2.638 -5 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 -5 Y C -1.040 174.917 175.900 0.095 0.000 1.084 -5 Y CA -1.710 56.440 58.100 0.084 0.000 1.068 -5 Y CB 1.247 39.774 38.460 0.113 0.000 1.294 -5 Y HN 0.278 nan 8.280 nan 0.000 0.480 -4 K N 1.190 121.816 120.400 0.376 0.000 2.259 -4 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 -4 K C -1.393 175.434 176.600 0.379 0.000 0.942 -4 K CA -1.090 55.372 56.287 0.291 0.000 0.816 -4 K CB 2.210 34.791 32.500 0.136 0.000 1.155 -4 K HN 0.657 nan 8.250 nan 0.000 0.428 -3 K N 1.208 121.761 120.400 0.255 0.000 2.244 -3 K HA 0.644 4.964 4.320 -0.000 0.000 0.260 -3 K C -1.532 175.006 176.600 -0.103 0.000 0.951 -3 K CA -0.610 55.664 56.287 -0.021 0.000 0.826 -3 K CB 1.513 34.064 32.500 0.085 0.000 1.108 -3 K HN 0.669 nan 8.250 nan 0.000 0.433 -2 A N 3.890 126.577 122.820 -0.221 0.000 2.545 -2 A HA 0.598 4.918 4.320 -0.000 0.000 0.300 -2 A C 0.421 177.894 177.584 -0.184 0.000 1.252 -2 A CA 0.018 51.971 52.037 -0.140 0.000 0.753 -2 A CB 0.444 19.395 19.000 -0.081 0.000 1.144 -2 A HN 1.045 nan 8.150 nan 0.000 0.457 -1 G N 0.053 108.762 108.800 -0.151 0.000 2.596 -1 G HA2 0.089 4.048 3.960 -0.000 0.000 0.304 -1 G HA3 0.089 4.048 3.960 -0.000 0.000 0.304 -1 G C 0.950 175.727 174.900 -0.205 0.000 1.189 -1 G CA 0.991 46.016 45.100 -0.126 0.000 0.986 -1 G HN 2.160 nan 8.290 nan 0.000 0.548 3 I N 3.040 123.756 120.570 0.242 0.000 2.330 3 I HA 0.372 4.541 4.170 -0.000 0.000 0.289 3 I C -0.695 175.557 176.117 0.225 0.000 1.001 3 I CA -0.233 61.183 61.300 0.193 0.000 1.193 3 I CB 1.159 39.242 38.000 0.138 0.000 1.345 3 I HN 0.525 nan 8.210 nan 0.000 0.461 4 E N 5.013 125.322 120.200 0.181 0.000 2.238 4 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 4 E C -1.142 175.532 176.600 0.122 0.000 0.887 4 E CA -0.854 55.641 56.400 0.158 0.000 0.769 4 E CB 3.413 33.183 29.700 0.116 0.000 1.187 4 E HN 0.257 nan 8.360 nan 0.000 0.416 5 V N 2.890 122.865 119.914 0.101 0.000 2.686 5 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 5 V C -0.655 175.474 176.094 0.059 0.000 1.057 5 V CA -0.354 61.989 62.300 0.071 0.000 1.012 5 V CB 1.507 33.358 31.823 0.047 0.000 1.006 5 V HN 0.406 nan 8.190 nan 0.000 0.477 6 V N 7.066 127.012 119.914 0.052 0.000 2.398 6 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 6 V C -0.133 175.972 176.094 0.020 0.000 1.026 6 V CA -0.740 61.585 62.300 0.042 0.000 0.868 6 V CB 1.548 33.404 31.823 0.054 0.000 0.982 6 V HN 0.863 nan 8.190 nan 0.000 0.443 7 K N 2.435 122.842 120.400 0.012 0.000 2.471 7 K HA 0.691 5.010 4.320 -0.000 0.000 0.252 7 K C -0.936 175.667 176.600 0.004 0.000 0.938 7 K CA -0.517 55.768 56.287 -0.003 0.000 0.796 7 K CB 2.402 34.896 32.500 -0.010 0.000 1.161 7 K HN 0.699 nan 8.250 nan 0.000 0.425 8 T N 0.600 115.156 114.554 0.003 0.000 2.933 8 T HA 0.168 4.517 4.350 -0.000 0.000 0.305 8 T C 0.336 175.040 174.700 0.005 0.000 1.092 8 T CA -0.761 61.343 62.100 0.007 0.000 1.008 8 T CB 0.789 69.665 68.868 0.013 0.000 1.102 8 T HN 0.718 nan 8.240 nan 0.000 0.469 9 N N 3.246 121.949 118.700 0.005 0.000 2.467 9 N HA -0.002 4.738 4.740 -0.000 0.000 0.184 9 N C 0.939 176.455 175.510 0.010 0.000 1.106 9 N CA 0.076 53.130 53.050 0.006 0.000 0.892 9 N CB 0.158 38.647 38.487 0.004 0.000 0.969 9 N HN 0.585 nan 8.380 nan 0.000 0.454 10 K N 0.236 120.643 120.400 0.012 0.000 2.525 10 K HA 0.192 4.512 4.320 -0.000 0.000 0.192 10 K C 0.440 177.051 176.600 0.019 0.000 1.029 10 K CA 0.182 56.478 56.287 0.014 0.000 1.029 10 K CB 0.299 32.807 32.500 0.014 0.000 0.814 10 K HN 0.252 nan 8.250 nan 0.000 0.503 11 A N 1.610 124.442 122.820 0.021 0.000 2.469 11 A HA 0.520 4.840 4.320 -0.000 0.000 0.299 11 A C -2.794 174.808 177.584 0.030 0.000 1.098 11 A CA -1.901 50.153 52.037 0.029 0.000 0.737 11 A CB 1.006 20.027 19.000 0.035 0.000 1.312 11 A HN -0.181 nan 8.150 nan 0.000 0.414 12 P HA 0.054 nan 4.420 nan 0.000 0.264 12 P C -0.268 177.056 177.300 0.040 0.000 1.183 12 P CA 0.250 63.378 63.100 0.046 0.000 0.763 12 P CB 0.367 32.107 31.700 0.067 0.000 0.807 13 E N 2.145 122.358 120.200 0.023 0.000 2.392 13 E HA 0.242 4.591 4.350 -0.000 0.000 0.264 13 E C -0.365 176.215 176.600 -0.033 0.000 1.024 13 E CA -0.584 55.809 56.400 -0.011 0.000 0.903 13 E CB 0.382 30.075 29.700 -0.012 0.000 0.963 13 E HN 0.430 nan 8.360 nan 0.000 0.432 14 A N 5.490 128.208 122.820 -0.171 0.000 2.415 14 A HA 0.297 4.617 4.320 -0.000 0.000 0.309 14 A C -0.584 176.807 177.584 -0.323 0.000 1.356 14 A CA -0.370 51.367 52.037 -0.500 0.000 0.998 14 A CB -0.323 18.129 19.000 -0.913 0.000 1.145 14 A HN 0.489 nan 8.150 nan 0.000 0.545 15 I N 2.716 123.252 120.570 -0.057 0.000 2.321 15 I HA 0.641 4.810 4.170 -0.000 0.000 0.291 15 I C 0.923 177.114 176.117 0.122 0.000 0.998 15 I CA 0.966 62.280 61.300 0.024 0.000 1.227 15 I CB 1.137 39.173 38.000 0.061 0.000 1.368 15 I HN 1.031 nan 8.210 nan 0.000 0.466 16 G N 6.977 115.814 108.800 0.061 0.000 2.500 16 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.209 16 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.209 16 G C -2.675 172.297 174.900 0.121 0.000 1.283 16 G CA -0.763 44.405 45.100 0.114 0.000 0.960 16 G HN 0.494 nan 8.290 nan 0.000 0.528 17 P HA 0.399 nan 4.420 nan 0.000 0.212 17 P C -0.812 176.626 177.300 0.230 0.000 1.816 17 P CA 0.200 63.380 63.100 0.133 0.000 0.944 17 P CB -0.968 30.786 31.700 0.090 0.000 1.896 18 Y N -2.613 117.695 120.300 0.013 0.000 2.655 18 Y HA 0.750 5.300 4.550 -0.001 0.000 0.336 18 Y C -0.910 175.006 175.900 0.027 0.000 1.154 18 Y CA -1.297 56.814 58.100 0.019 0.000 1.055 18 Y CB 0.649 39.121 38.460 0.020 0.000 1.295 18 Y HN -0.221 nan 8.280 nan 0.000 0.465 19 S N 0.935 116.616 115.700 -0.031 0.000 2.532 19 S HA 0.229 4.699 4.470 -0.000 0.000 0.301 19 S C 0.270 174.872 174.600 0.002 0.000 1.083 19 S CA -0.943 57.188 58.200 -0.116 0.000 1.025 19 S CB 1.875 65.069 63.200 -0.011 0.000 1.056 19 S HN 0.856 nan 8.310 nan 0.000 0.494 20 Q N 0.667 120.440 119.800 -0.045 0.000 2.112 20 Q HA -0.054 4.285 4.340 -0.000 0.000 0.206 20 Q C 0.528 176.600 176.000 0.119 0.000 0.987 20 Q CA 1.446 57.290 55.803 0.068 0.000 0.858 20 Q CB -0.026 28.731 28.738 0.032 0.000 0.905 20 Q HN 0.786 nan 8.270 nan 0.000 0.420 21 A N -0.661 122.219 122.820 0.099 0.000 2.608 21 A HA 0.573 4.892 4.320 -0.000 0.000 0.292 21 A C -1.643 176.017 177.584 0.126 0.000 1.066 21 A CA -0.761 51.355 52.037 0.131 0.000 0.676 21 A CB 1.374 20.447 19.000 0.121 0.000 1.277 21 A HN 0.058 nan 8.150 nan 0.000 0.413 22 I N 1.151 121.824 120.570 0.171 0.000 2.569 22 I HA 0.513 4.683 4.170 -0.000 0.000 0.296 22 I C -0.556 175.690 176.117 0.215 0.000 1.028 22 I CA -0.724 60.680 61.300 0.173 0.000 1.082 22 I CB 1.683 39.781 38.000 0.164 0.000 1.264 22 I HN 0.372 nan 8.210 nan 0.000 0.429 23 V N 4.428 124.449 119.914 0.179 0.000 2.398 23 V HA 0.605 4.725 4.120 -0.000 0.000 0.286 23 V C 0.061 176.277 176.094 0.203 0.000 1.026 23 V CA -0.351 62.059 62.300 0.183 0.000 0.868 23 V CB 1.767 33.662 31.823 0.120 0.000 0.982 23 V HN 0.866 nan 8.190 nan 0.000 0.443 24 T N 3.300 118.006 114.554 0.253 0.000 3.032 24 T HA 0.617 4.967 4.350 -0.000 0.000 0.312 24 T C 0.352 175.203 174.700 0.251 0.000 1.078 24 T CA 0.886 63.128 62.100 0.237 0.000 1.028 24 T CB 1.032 70.036 68.868 0.227 0.000 1.091 24 T HN 1.623 nan 8.240 nan 0.000 0.457 25 G N 3.652 112.561 108.800 0.181 0.000 2.622 25 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.307 25 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.307 25 G C 0.880 175.813 174.900 0.056 0.000 1.226 25 G CA 1.002 46.178 45.100 0.127 0.000 0.997 25 G HN 1.965 nan 8.290 nan 0.000 0.551 26 S N -0.310 115.352 115.700 -0.063 0.000 2.574 26 S HA 0.643 5.112 4.470 -0.000 0.000 0.242 26 S C -0.044 174.385 174.600 -0.285 0.000 0.982 26 S CA -0.193 57.900 58.200 -0.178 0.000 0.977 26 S CB 0.062 63.108 63.200 -0.258 0.000 0.814 26 S HN 0.555 nan 8.310 nan 0.000 0.464 27 F N 1.285 121.251 119.950 0.027 0.000 2.443 27 F HA 0.618 5.145 4.527 -0.000 0.000 0.335 27 F C -0.117 175.666 175.800 -0.029 0.000 1.104 27 F CA -1.260 56.715 58.000 -0.042 0.000 1.013 27 F CB 1.936 40.915 39.000 -0.035 0.000 1.136 27 F HN -0.085 nan 8.300 nan 0.000 0.470 28 V N 3.993 123.975 119.914 0.114 0.000 2.448 28 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 28 V C -1.182 174.858 176.094 -0.089 0.000 1.025 28 V CA -1.021 61.324 62.300 0.074 0.000 0.859 28 V CB 1.195 33.059 31.823 0.068 0.000 0.988 28 V HN 0.508 nan 8.190 nan 0.000 0.431 29 Y N 2.694 123.068 120.300 0.123 0.000 2.356 29 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 29 Y C 0.912 176.870 175.900 0.096 0.000 0.958 29 Y CA -0.555 57.599 58.100 0.091 0.000 1.196 29 Y CB 1.887 40.387 38.460 0.066 0.000 1.137 29 Y HN 0.743 nan 8.280 nan 0.000 0.485 30 T N -0.443 114.235 114.554 0.208 0.000 2.918 30 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 30 T C 0.430 175.248 174.700 0.197 0.000 1.001 30 T CA -0.771 61.437 62.100 0.180 0.000 1.041 30 T CB 1.166 70.118 68.868 0.140 0.000 1.028 30 T HN 0.479 nan 8.240 nan 0.000 0.511 31 S N 0.413 116.230 115.700 0.196 0.000 2.600 31 S HA 0.508 4.978 4.470 -0.000 0.000 0.265 31 S C 0.917 175.618 174.600 0.169 0.000 1.325 31 S CA -0.334 57.985 58.200 0.198 0.000 1.002 31 S CB 0.286 63.660 63.200 0.289 0.000 0.921 31 S HN 1.067 nan 8.310 nan 0.000 0.554 32 G N 2.011 110.899 108.800 0.147 0.000 2.367 32 G HA2 0.247 4.207 3.960 -0.000 0.000 0.280 32 G HA3 0.247 4.207 3.960 -0.000 0.000 0.280 32 G C -0.246 174.732 174.900 0.130 0.000 1.175 32 G CA -0.457 44.744 45.100 0.167 0.000 1.001 32 G HN 0.467 nan 8.290 nan 0.000 0.437 33 Q N 0.823 120.702 119.800 0.132 0.000 2.327 33 Q HA 0.403 4.743 4.340 -0.000 0.000 0.254 33 Q C 0.570 176.625 176.000 0.092 0.000 0.952 33 Q CA -0.000 55.866 55.803 0.106 0.000 0.884 33 Q CB 1.950 30.740 28.738 0.087 0.000 1.224 33 Q HN 0.726 nan 8.270 nan 0.000 0.422 34 I N -1.359 119.255 120.570 0.073 0.000 2.892 34 I HA 0.512 4.681 4.170 -0.000 0.000 0.306 34 I C -2.303 173.842 176.117 0.047 0.000 1.078 34 I CA -2.862 58.473 61.300 0.059 0.000 1.032 34 I CB 2.644 40.671 38.000 0.044 0.000 1.229 34 I HN 0.251 nan 8.210 nan 0.000 0.435 35 P HA 0.303 nan 4.420 nan 0.000 0.228 35 P C -0.327 176.990 177.300 0.029 0.000 1.748 35 P CA 0.264 63.382 63.100 0.030 0.000 0.909 35 P CB -0.334 31.384 31.700 0.029 0.000 1.882 36 I N 1.202 121.792 120.570 0.033 0.000 2.365 36 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 36 I C 0.958 177.092 176.117 0.029 0.000 1.004 36 I CA -0.715 60.605 61.300 0.033 0.000 1.311 36 I CB 0.663 38.687 38.000 0.040 0.000 1.401 36 I HN -0.057 nan 8.210 nan 0.000 0.491 37 N N 9.340 128.056 118.700 0.026 0.000 2.420 37 N HA 0.149 4.889 4.740 -0.000 0.000 0.262 37 N C -1.665 173.859 175.510 0.024 0.000 1.144 37 N CA -1.988 51.076 53.050 0.023 0.000 0.952 37 N CB 0.988 39.487 38.487 0.021 0.000 1.081 37 N HN 0.275 nan 8.380 nan 0.000 0.480 38 P HA -0.124 nan 4.420 nan 0.000 0.223 38 P C 0.263 177.574 177.300 0.019 0.000 1.151 38 P CA 1.182 64.296 63.100 0.023 0.000 0.787 38 P CB 0.364 32.078 31.700 0.022 0.000 0.788 39 Q N -1.084 118.726 119.800 0.017 0.000 2.415 39 Q HA 0.035 4.375 4.340 -0.000 0.000 0.206 39 Q C 1.431 177.439 176.000 0.014 0.000 0.946 39 Q CA 0.904 56.715 55.803 0.014 0.000 0.951 39 Q CB 0.008 28.753 28.738 0.013 0.000 1.026 39 Q HN 0.246 nan 8.270 nan 0.000 0.510 40 T N -3.312 111.252 114.554 0.016 0.000 3.051 40 T HA 0.213 4.563 4.350 -0.000 0.000 0.254 40 T C 1.166 175.876 174.700 0.017 0.000 0.916 40 T CA 0.997 63.106 62.100 0.015 0.000 0.894 40 T CB 0.481 69.358 68.868 0.015 0.000 1.251 40 T HN 0.352 nan 8.240 nan 0.000 0.517 41 G N 1.413 110.225 108.800 0.021 0.000 2.179 41 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 41 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 41 G C -0.187 174.727 174.900 0.024 0.000 0.977 41 G CA 0.467 45.581 45.100 0.024 0.000 0.641 41 G HN 0.597 nan 8.290 nan 0.000 0.533 42 E N -0.053 120.159 120.200 0.022 0.000 2.222 42 E HA 0.570 4.920 4.350 -0.000 0.000 0.272 42 E C 0.688 177.301 176.600 0.021 0.000 0.982 42 E CA -0.811 55.601 56.400 0.020 0.000 0.842 42 E CB 1.896 31.606 29.700 0.017 0.000 1.144 42 E HN 0.162 nan 8.360 nan 0.000 0.397 43 V N 1.987 121.913 119.914 0.020 0.000 2.673 43 V HA -0.028 4.092 4.120 -0.000 0.000 0.303 43 V C 0.750 176.855 176.094 0.020 0.000 1.046 43 V CA -0.268 62.044 62.300 0.021 0.000 1.126 43 V CB 0.485 32.320 31.823 0.019 0.000 0.934 43 V HN 0.482 nan 8.190 nan 0.000 0.487 44 V N 1.800 121.726 119.914 0.021 0.000 2.843 44 V HA 0.242 4.362 4.120 -0.000 0.000 0.305 44 V C 0.290 176.395 176.094 0.019 0.000 1.065 44 V CA -0.825 61.487 62.300 0.020 0.000 1.116 44 V CB 0.310 32.145 31.823 0.021 0.000 0.968 44 V HN 0.776 nan 8.190 nan 0.000 0.487 45 D N 2.218 122.628 120.400 0.017 0.000 2.378 45 D HA 0.547 5.187 4.640 -0.000 0.000 0.238 45 D C 0.688 176.999 176.300 0.018 0.000 1.180 45 D CA 1.870 55.879 54.000 0.016 0.000 0.895 45 D CB 0.905 41.714 40.800 0.015 0.000 1.192 45 D HN 1.413 nan 8.370 nan 0.000 0.438 46 G N -0.662 108.148 108.800 0.017 0.000 2.428 46 G HA2 0.334 4.294 3.960 -0.000 0.000 0.202 46 G HA3 0.334 4.294 3.960 -0.000 0.000 0.202 46 G C 0.135 175.047 174.900 0.019 0.000 1.247 46 G CA -0.245 44.865 45.100 0.018 0.000 1.020 46 G HN 0.800 nan 8.290 nan 0.000 0.529 47 G N -1.879 106.933 108.800 0.021 0.000 3.212 47 G HA2 0.653 4.613 3.960 -0.000 0.000 0.188 47 G HA3 0.653 4.613 3.960 -0.000 0.000 0.188 47 G C 1.162 176.077 174.900 0.026 0.000 1.254 47 G CA 0.535 45.648 45.100 0.022 0.000 0.957 47 G HN 1.421 nan 8.290 nan 0.000 0.596 48 I N 0.204 120.791 120.570 0.028 0.000 2.264 48 I HA -0.087 4.082 4.170 -0.000 0.000 0.248 48 I C 2.427 178.563 176.117 0.032 0.000 1.111 48 I CA 2.190 63.511 61.300 0.034 0.000 1.382 48 I CB -0.247 37.776 38.000 0.038 0.000 1.060 48 I HN 0.760 nan 8.210 nan 0.000 0.418 49 E N 0.086 120.302 120.200 0.028 0.000 2.077 49 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 49 E C 1.967 178.587 176.600 0.034 0.000 0.989 49 E CA 1.524 57.942 56.400 0.030 0.000 0.800 49 E CB -0.062 29.654 29.700 0.027 0.000 0.746 49 E HN 0.539 nan 8.360 nan 0.000 0.452 50 E N 0.546 120.764 120.200 0.030 0.000 2.072 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 50 E C 2.140 178.756 176.600 0.026 0.000 0.985 50 E CA 1.198 57.616 56.400 0.029 0.000 0.801 50 E CB -0.057 29.659 29.700 0.026 0.000 0.750 50 E HN 0.338 nan 8.360 nan 0.000 0.452 51 Q N -0.051 119.765 119.800 0.027 0.000 2.084 51 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 51 Q C 2.273 178.286 176.000 0.022 0.000 0.978 51 Q CA 1.346 57.165 55.803 0.027 0.000 0.844 51 Q CB -0.243 28.515 28.738 0.033 0.000 0.898 51 Q HN 0.304 nan 8.270 nan 0.000 0.426 52 A N 1.746 124.581 122.820 0.026 0.000 1.883 52 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 52 A C 2.041 179.602 177.584 -0.038 0.000 1.186 52 A CA 1.803 53.852 52.037 0.019 0.000 0.624 52 A CB -0.530 18.494 19.000 0.040 0.000 0.822 52 A HN 0.254 nan 8.150 nan 0.000 0.444 53 K N -0.955 119.437 120.400 -0.014 0.000 2.044 53 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 53 K C 2.318 178.874 176.600 -0.074 0.000 1.049 53 K CA 2.039 58.310 56.287 -0.026 0.000 0.927 53 K CB -0.187 32.353 32.500 0.067 0.000 0.713 53 K HN 0.435 nan 8.250 nan 0.000 0.443 54 Q N 0.493 120.278 119.800 -0.025 0.000 2.119 54 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 54 Q C 1.861 177.838 176.000 -0.038 0.000 0.972 54 Q CA 1.499 57.292 55.803 -0.016 0.000 0.847 54 Q CB -0.117 28.625 28.738 0.008 0.000 0.903 54 Q HN 0.213 nan 8.270 nan 0.000 0.433 55 V N 0.290 120.180 119.914 -0.040 0.000 2.287 55 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 55 V C 2.228 178.264 176.094 -0.097 0.000 1.053 55 V CA 1.870 64.152 62.300 -0.030 0.000 1.027 55 V CB -0.506 31.323 31.823 0.010 0.000 0.646 55 V HN 0.385 nan 8.190 nan 0.000 0.447 56 L N -0.725 120.348 121.223 -0.251 0.000 2.109 56 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 56 L C 2.700 179.336 176.870 -0.389 0.000 1.086 56 L CA 1.078 55.620 54.840 -0.497 0.000 0.760 56 L CB -0.541 40.818 42.059 -1.166 0.000 0.910 56 L HN 0.301 nan 8.230 nan 0.000 0.437 57 E N 0.191 120.253 120.200 -0.231 0.000 2.051 57 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 57 E C 1.920 178.512 176.600 -0.014 0.000 0.991 57 E CA 1.012 57.399 56.400 -0.022 0.000 0.799 57 E CB -0.368 29.352 29.700 0.033 0.000 0.748 57 E HN 0.456 nan 8.360 nan 0.000 0.449 58 N N 1.024 119.711 118.700 -0.021 0.000 2.084 58 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 58 N C 1.928 177.446 175.510 0.013 0.000 1.030 58 N CA 0.580 53.635 53.050 0.008 0.000 0.849 58 N CB -0.550 37.949 38.487 0.021 0.000 1.012 58 N HN 0.086 nan 8.380 nan 0.000 0.423 59 L N 1.870 123.091 121.223 -0.004 0.000 2.012 59 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 59 L C 2.227 179.103 176.870 0.011 0.000 1.073 59 L CA 1.823 56.674 54.840 0.018 0.000 0.748 59 L CB -0.693 41.377 42.059 0.017 0.000 0.891 59 L HN 0.119 nan 8.230 nan 0.000 0.431 60 K N -0.387 120.002 120.400 -0.019 0.000 2.034 60 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 60 K C 1.871 178.478 176.600 0.011 0.000 1.051 60 K CA 2.518 58.802 56.287 -0.005 0.000 0.931 60 K CB -0.331 32.185 32.500 0.027 0.000 0.715 60 K HN 0.545 nan 8.250 nan 0.000 0.446 61 N N -0.314 118.396 118.700 0.017 0.000 2.188 61 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 61 N C 1.699 177.224 175.510 0.025 0.000 1.018 61 N CA 1.035 54.096 53.050 0.019 0.000 0.858 61 N CB 0.102 38.601 38.487 0.020 0.000 0.989 61 N HN -0.031 nan 8.380 nan 0.000 0.426 62 V N 1.298 121.232 119.914 0.033 0.000 2.295 62 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 62 V C 2.160 178.281 176.094 0.045 0.000 1.049 62 V CA 1.411 63.737 62.300 0.044 0.000 1.024 62 V CB -0.527 31.333 31.823 0.062 0.000 0.648 62 V HN 0.301 nan 8.190 nan 0.000 0.447 63 L N -0.382 120.867 121.223 0.043 0.000 1.994 63 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 63 L C 2.628 179.516 176.870 0.030 0.000 1.071 63 L CA 1.908 56.774 54.840 0.043 0.000 0.745 63 L CB -0.626 41.459 42.059 0.044 0.000 0.892 63 L HN 0.370 nan 8.230 nan 0.000 0.431 64 E N -0.136 120.076 120.200 0.020 0.000 2.110 64 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 64 E C 2.209 178.818 176.600 0.014 0.000 0.988 64 E CA 1.064 57.471 56.400 0.011 0.000 0.804 64 E CB -0.164 29.538 29.700 0.004 0.000 0.745 64 E HN 0.507 nan 8.360 nan 0.000 0.458 65 A N 1.177 124.009 122.820 0.019 0.000 2.067 65 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 65 A C 2.243 179.841 177.584 0.025 0.000 1.158 65 A CA 1.343 53.392 52.037 0.020 0.000 0.661 65 A CB -0.286 18.726 19.000 0.021 0.000 0.801 65 A HN 0.263 nan 8.150 nan 0.000 0.452 66 A N -1.838 121.001 122.820 0.032 0.000 2.208 66 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 66 A C 1.801 179.402 177.584 0.028 0.000 1.161 66 A CA 1.207 53.267 52.037 0.038 0.000 0.782 66 A CB -0.814 18.218 19.000 0.053 0.000 0.816 66 A HN 1.817 nan 8.150 nan 0.000 0.477 67 G N -1.243 107.568 108.800 0.018 0.000 2.157 67 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.248 67 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.248 67 G C 0.487 175.391 174.900 0.007 0.000 0.979 67 G CA 0.810 45.916 45.100 0.009 0.000 0.650 67 G HN 1.007 nan 8.290 nan 0.000 0.529 68 S N -1.006 114.702 115.700 0.014 0.000 2.694 68 S HA 0.938 5.408 4.470 -0.000 0.000 0.286 68 S C 0.356 174.964 174.600 0.013 0.000 1.080 68 S CA 1.104 59.312 58.200 0.015 0.000 0.953 68 S CB 1.626 64.842 63.200 0.027 0.000 1.313 68 S HN 2.005 nan 8.310 nan 0.000 0.555 69 S N -0.845 114.867 115.700 0.020 0.000 2.615 69 S HA 0.357 4.826 4.470 -0.000 0.000 0.268 69 S C 0.434 175.052 174.600 0.030 0.000 1.146 69 S CA -0.732 57.474 58.200 0.011 0.000 0.818 69 S CB 0.053 63.250 63.200 -0.005 0.000 1.111 69 S HN 0.519 nan 8.310 nan 0.000 0.465 70 L N 1.258 122.475 121.223 -0.010 0.000 2.081 70 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 70 L C 2.216 179.157 176.870 0.118 0.000 1.080 70 L CA 2.168 56.991 54.840 -0.028 0.000 0.754 70 L CB -0.921 40.950 42.059 -0.313 0.000 0.893 70 L HN 0.931 nan 8.230 nan 0.000 0.433 71 N N -0.619 118.113 118.700 0.053 0.000 2.461 71 N HA -0.120 4.619 4.740 -0.000 0.000 0.188 71 N C 1.158 176.710 175.510 0.070 0.000 1.134 71 N CA 0.629 53.723 53.050 0.073 0.000 0.878 71 N CB -0.113 38.380 38.487 0.010 0.000 0.972 71 N HN 0.238 nan 8.380 nan 0.000 0.456 72 K N -0.026 120.417 120.400 0.071 0.000 2.399 72 K HA 0.227 4.547 4.320 -0.000 0.000 0.204 72 K C -0.613 176.034 176.600 0.077 0.000 1.023 72 K CA -0.213 56.105 56.287 0.052 0.000 1.127 72 K CB 0.970 33.485 32.500 0.025 0.000 0.856 72 K HN 0.012 nan 8.250 nan 0.000 0.514 73 V N 2.413 122.407 119.914 0.134 0.000 2.508 73 V HA -0.035 4.085 4.120 -0.000 0.000 0.281 73 V C 1.340 177.481 176.094 0.079 0.000 1.041 73 V CA 0.040 62.419 62.300 0.132 0.000 1.016 73 V CB 1.193 33.162 31.823 0.244 0.000 0.984 73 V HN 0.129 nan 8.190 nan 0.000 0.478 74 V N 1.819 121.767 119.914 0.057 0.000 3.125 74 V HA 0.424 4.543 4.120 -0.000 0.000 0.249 74 V C 0.463 176.569 176.094 0.020 0.000 1.113 74 V CA 0.595 62.923 62.300 0.047 0.000 1.106 74 V CB 0.053 31.922 31.823 0.076 0.000 0.768 74 V HN 0.696 nan 8.190 nan 0.000 0.468 75 K N 1.636 122.039 120.400 0.006 0.000 2.550 75 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 75 K C -0.647 175.944 176.600 -0.015 0.000 0.943 75 K CA 0.422 56.701 56.287 -0.013 0.000 0.806 75 K CB 1.841 34.333 32.500 -0.012 0.000 1.289 75 K HN 0.517 nan 8.250 nan 0.000 0.435 76 T N -0.412 114.124 114.554 -0.029 0.000 2.932 76 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 76 T C -0.643 174.004 174.700 -0.089 0.000 1.039 76 T CA -0.702 61.388 62.100 -0.016 0.000 1.024 76 T CB 1.617 70.517 68.868 0.054 0.000 1.090 76 T HN 0.391 nan 8.240 nan 0.000 0.496 77 T N 1.733 116.195 114.554 -0.153 0.000 2.812 77 T HA 0.536 4.885 4.350 -0.000 0.000 0.282 77 T C -0.464 173.960 174.700 -0.459 0.000 0.990 77 T CA -0.624 61.241 62.100 -0.392 0.000 0.960 77 T CB 1.278 69.793 68.868 -0.587 0.000 0.948 77 T HN 0.624 nan 8.240 nan 0.000 0.438 78 V N 4.637 124.310 119.914 -0.401 0.000 2.318 78 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 78 V C -0.753 175.173 176.094 -0.279 0.000 1.030 78 V CA -0.770 61.396 62.300 -0.223 0.000 0.844 78 V CB -0.274 31.526 31.823 -0.038 0.000 1.015 78 V HN 0.749 nan 8.190 nan 0.000 0.460 79 F N 6.200 126.169 119.950 0.031 0.000 2.405 79 F HA 0.663 5.191 4.527 0.000 0.000 0.355 79 F C 0.397 176.212 175.800 0.025 0.000 1.121 79 F CA -0.768 57.238 58.000 0.009 0.000 1.112 79 F CB 0.950 39.954 39.000 0.007 0.000 1.126 79 F HN 0.402 nan 8.300 nan 0.000 0.481 80 I N -0.201 120.480 120.570 0.185 0.000 2.689 80 I HA 0.601 4.771 4.170 -0.000 0.000 0.299 80 I C 0.448 176.621 176.117 0.093 0.000 1.059 80 I CA -1.219 60.160 61.300 0.131 0.000 1.055 80 I CB 2.244 40.322 38.000 0.130 0.000 1.243 80 I HN 0.319 nan 8.210 nan 0.000 0.425 81 K N 1.637 122.083 120.400 0.076 0.000 2.228 81 K HA 0.086 4.405 4.320 -0.000 0.000 0.202 81 K C -0.002 176.623 176.600 0.042 0.000 1.051 81 K CA 1.306 57.623 56.287 0.050 0.000 0.960 81 K CB 0.026 32.551 32.500 0.041 0.000 0.743 81 K HN 0.863 nan 8.250 nan 0.000 0.458 85 S N 0.146 115.898 115.700 0.086 0.000 2.537 85 S HA 0.187 4.657 4.470 -0.000 0.000 0.246 85 S C 1.198 175.862 174.600 0.107 0.000 1.036 85 S CA -0.557 57.688 58.200 0.075 0.000 1.041 85 S CB -0.437 62.794 63.200 0.052 0.000 0.799 85 S HN 0.092 nan 8.310 nan 0.000 0.456 86 F N 2.986 122.927 119.950 -0.015 0.000 2.216 86 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 86 F C 2.311 178.094 175.800 -0.029 0.000 1.085 86 F CA 0.644 58.626 58.000 -0.030 0.000 1.326 86 F CB -0.725 38.245 39.000 -0.050 0.000 1.027 86 F HN 0.419 nan 8.300 nan 0.000 0.497 87 A N 0.295 123.059 122.820 -0.093 0.000 1.940 87 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 87 A C 2.320 179.801 177.584 -0.172 0.000 1.176 87 A CA 1.671 53.612 52.037 -0.161 0.000 0.631 87 A CB -0.526 18.444 19.000 -0.049 0.000 0.814 87 A HN 0.261 nan 8.150 nan 0.000 0.446 88 K N -0.380 119.956 120.400 -0.106 0.000 2.025 88 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 88 K C 2.027 178.570 176.600 -0.095 0.000 1.049 88 K CA 1.268 57.514 56.287 -0.069 0.000 0.933 88 K CB -1.006 31.482 32.500 -0.021 0.000 0.714 88 K HN 0.349 nan 8.250 nan 0.000 0.438 89 V N 2.425 122.252 119.914 -0.145 0.000 2.332 89 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 89 V C 2.108 178.070 176.094 -0.222 0.000 1.055 89 V CA 1.762 63.977 62.300 -0.143 0.000 1.038 89 V CB -0.589 31.163 31.823 -0.119 0.000 0.651 89 V HN 0.292 nan 8.190 nan 0.000 0.450 90 N N 0.029 118.424 118.700 -0.509 0.000 2.120 90 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 90 N C 1.940 177.379 175.510 -0.118 0.000 1.024 90 N CA 1.659 54.439 53.050 -0.450 0.000 0.852 90 N CB -0.280 37.842 38.487 -0.609 0.000 1.003 90 N HN 0.659 nan 8.380 nan 0.000 0.424 91 E N 0.080 120.223 120.200 -0.094 0.000 2.110 91 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 91 E C 1.531 178.172 176.600 0.068 0.000 0.988 91 E CA 0.911 57.307 56.400 -0.007 0.000 0.804 91 E CB 0.187 29.875 29.700 -0.019 0.000 0.745 91 E HN 0.101 nan 8.360 nan 0.000 0.458 92 V N 0.233 120.199 119.914 0.088 0.000 2.407 92 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 92 V C 2.045 178.319 176.094 0.300 0.000 1.041 92 V CA 1.727 64.131 62.300 0.173 0.000 1.040 92 V CB -0.722 31.180 31.823 0.130 0.000 0.671 92 V HN 0.375 nan 8.190 nan 0.000 0.455 93 Y N 1.569 121.941 120.300 0.120 0.000 2.165 93 Y HA -0.247 4.302 4.550 -0.000 0.000 0.286 93 Y C 2.437 178.542 175.900 0.341 0.000 1.155 93 Y CA 1.672 59.908 58.100 0.227 0.000 1.164 93 Y CB -0.325 38.196 38.460 0.103 0.000 0.978 93 Y HN 0.175 nan 8.280 nan 0.000 0.513 94 A N 0.169 123.238 122.820 0.415 0.000 2.076 94 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 94 A C 2.062 179.796 177.584 0.251 0.000 1.160 94 A CA 1.853 54.085 52.037 0.325 0.000 0.653 94 A CB -0.520 18.582 19.000 0.170 0.000 0.801 94 A HN 0.568 nan 8.150 nan 0.000 0.455 95 K N -1.961 118.548 120.400 0.181 0.000 2.296 95 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 95 K C 1.012 177.498 176.600 -0.191 0.000 1.048 95 K CA 1.085 57.369 56.287 -0.005 0.000 0.966 95 K CB -0.130 32.324 32.500 -0.077 0.000 0.754 95 K HN 0.642 nan 8.250 nan 0.000 0.466 96 Y N -0.862 119.363 120.300 -0.124 0.000 2.478 96 Y HA 0.185 4.735 4.550 -0.000 0.000 0.261 96 Y C 0.178 175.670 175.900 -0.680 0.000 1.127 96 Y CA -0.025 57.817 58.100 -0.430 0.000 1.288 96 Y CB 0.489 38.587 38.460 -0.602 0.000 1.084 96 Y HN -0.173 nan 8.280 nan 0.000 0.530 97 F N -1.314 118.682 119.950 0.077 0.000 2.603 97 F HA 0.590 5.116 4.527 -0.000 0.000 0.317 97 F C 0.066 175.927 175.800 0.102 0.000 1.066 97 F CA -1.169 56.882 58.000 0.084 0.000 0.941 97 F CB 1.824 40.925 39.000 0.167 0.000 1.291 97 F HN -0.317 nan 8.300 nan 0.000 0.472 98 S N -1.183 114.526 115.700 0.014 0.000 2.671 98 S HA 0.466 4.935 4.470 -0.000 0.000 0.277 98 S C -1.346 172.799 174.600 -0.758 0.000 1.165 98 S CA -1.274 56.703 58.200 -0.373 0.000 0.822 98 S CB 1.551 64.665 63.200 -0.143 0.000 1.150 98 S HN 0.552 nan 8.310 nan 0.000 0.479 99 E N 2.321 122.080 120.200 -0.734 0.000 2.452 99 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 99 E C -1.996 174.462 176.600 -0.236 0.000 0.987 99 E CA -0.744 55.361 56.400 -0.492 0.000 0.926 99 E CB -0.154 29.407 29.700 -0.233 0.000 0.934 99 E HN 0.430 nan 8.360 nan 0.000 0.452 100 P HA 0.081 nan 4.420 nan 0.000 0.282 100 P C -1.054 176.188 177.300 -0.096 0.000 1.274 100 P CA -0.022 63.015 63.100 -0.105 0.000 0.770 100 P CB 0.197 31.882 31.700 -0.025 0.000 0.867 101 Y N 3.639 123.972 120.300 0.054 0.000 2.480 101 Y HA 0.181 4.730 4.550 -0.000 0.000 0.338 101 Y C -1.198 174.694 175.900 -0.014 0.000 1.220 101 Y CA -1.520 56.605 58.100 0.041 0.000 1.430 101 Y CB -0.906 37.587 38.460 0.055 0.000 1.311 101 Y HN 0.372 nan 8.280 nan 0.000 0.575 102 P HA 0.154 nan 4.420 nan 0.000 0.269 102 P C -0.832 176.477 177.300 0.015 0.000 1.215 102 P CA -0.341 62.754 63.100 -0.008 0.000 0.780 102 P CB 0.514 32.114 31.700 -0.166 0.000 0.898 103 A N 2.741 125.565 122.820 0.007 0.000 2.466 103 A HA 0.377 4.696 4.320 -0.000 0.000 0.238 103 A C 0.360 177.921 177.584 -0.039 0.000 1.074 103 A CA 0.335 52.366 52.037 -0.010 0.000 0.774 103 A CB -0.193 18.803 19.000 -0.006 0.000 1.015 103 A HN 0.642 nan 8.150 nan 0.000 0.498 104 R N 0.325 120.788 120.500 -0.062 0.000 2.604 104 R HA 0.514 4.854 4.340 -0.000 0.000 0.270 104 R C -1.503 174.724 176.300 -0.122 0.000 1.052 104 R CA -0.249 55.791 56.100 -0.099 0.000 0.902 104 R CB 1.790 32.010 30.300 -0.134 0.000 1.233 104 R HN 0.724 nan 8.270 nan 0.000 0.455 105 S N 1.889 117.495 115.700 -0.157 0.000 2.482 105 S HA 0.536 5.006 4.470 -0.000 0.000 0.303 105 S C -1.456 172.989 174.600 -0.259 0.000 1.091 105 S CA -0.580 57.508 58.200 -0.186 0.000 1.057 105 S CB 1.636 64.738 63.200 -0.164 0.000 1.031 105 S HN 0.612 nan 8.310 nan 0.000 0.485 106 C N 4.442 123.572 119.300 -0.284 0.000 2.397 106 C HA 0.845 5.305 4.460 -0.000 0.000 0.325 106 C C -0.720 174.096 174.990 -0.290 0.000 1.201 106 C CA -0.294 58.507 59.018 -0.361 0.000 1.377 106 C CB -0.808 26.546 27.740 -0.643 0.000 2.038 106 C HN 0.792 nan 8.230 nan 0.000 0.457 107 V N 2.966 122.769 119.914 -0.185 0.000 2.925 107 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 107 V C -0.602 175.492 176.094 -0.000 0.000 1.104 107 V CA -0.624 61.632 62.300 -0.074 0.000 0.954 107 V CB 1.778 33.612 31.823 0.017 0.000 1.022 107 V HN 0.891 nan 8.190 nan 0.000 0.427 108 E N 2.150 122.344 120.200 -0.010 0.000 2.194 108 E HA 0.553 4.903 4.350 -0.000 0.000 0.284 108 E C -0.231 176.393 176.600 0.041 0.000 1.035 108 E CA -0.542 55.870 56.400 0.020 0.000 0.836 108 E CB 1.644 31.342 29.700 -0.003 0.000 1.070 108 E HN 0.977 nan 8.360 nan 0.000 0.401 109 V N 1.596 121.545 119.914 0.058 0.000 3.193 109 V HA 0.398 4.518 4.120 -0.000 0.000 0.320 109 V C 0.898 176.994 176.094 0.005 0.000 1.112 109 V CA 0.208 62.524 62.300 0.026 0.000 1.026 109 V CB 1.481 33.303 31.823 -0.002 0.000 1.128 109 V HN 0.745 nan 8.190 nan 0.000 0.452 110 S N -0.673 115.018 115.700 -0.016 0.000 2.470 110 S HA 0.313 4.782 4.470 -0.000 0.000 0.222 110 S C 0.471 175.060 174.600 -0.018 0.000 1.024 110 S CA 0.396 58.587 58.200 -0.015 0.000 0.931 110 S CB -0.128 63.060 63.200 -0.019 0.000 0.791 110 S HN 0.867 nan 8.310 nan 0.000 0.513 111 K N -0.465 119.916 120.400 -0.032 0.000 2.597 111 K HA 0.627 4.947 4.320 -0.000 0.000 0.282 111 K C -2.149 174.419 176.600 -0.053 0.000 0.975 111 K CA -0.726 55.542 56.287 -0.032 0.000 0.867 111 K CB 1.497 33.977 32.500 -0.033 0.000 1.465 111 K HN 0.183 nan 8.250 nan 0.000 0.417 112 L N 1.689 122.886 121.223 -0.042 0.000 2.303 112 L HA 0.593 4.933 4.340 -0.000 0.000 0.256 112 L C -2.327 174.515 176.870 -0.047 0.000 1.034 112 L CA -2.484 52.322 54.840 -0.056 0.000 0.832 112 L CB 2.055 44.102 42.059 -0.020 0.000 1.403 112 L HN 0.538 nan 8.230 nan 0.000 0.419 113 P HA 0.042 nan 4.420 nan 0.000 0.264 113 P C -0.575 176.713 177.300 -0.021 0.000 1.183 113 P CA 0.154 63.226 63.100 -0.046 0.000 0.763 113 P CB 0.280 31.944 31.700 -0.060 0.000 0.807 114 K N 2.248 122.638 120.400 -0.016 0.000 3.130 114 K HA -0.229 4.090 4.320 -0.000 0.000 0.282 114 K C 0.976 177.576 176.600 -0.001 0.000 1.145 114 K CA 0.752 57.036 56.287 -0.004 0.000 0.831 114 K CB -2.123 30.379 32.500 0.004 0.000 1.226 114 K HN 0.979 nan 8.250 nan 0.000 0.478 115 G N -0.314 108.483 108.800 -0.005 0.000 2.153 115 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 115 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 115 G C 0.282 175.187 174.900 0.009 0.000 0.994 115 G CA 0.334 45.434 45.100 0.001 0.000 0.698 115 G HN 0.846 nan 8.290 nan 0.000 0.521 116 V N -1.912 118.009 119.914 0.011 0.000 3.237 116 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 116 V C 1.726 177.839 176.094 0.031 0.000 1.096 116 V CA 0.368 62.682 62.300 0.023 0.000 1.130 116 V CB 1.078 32.917 31.823 0.028 0.000 1.048 116 V HN 0.207 nan 8.190 nan 0.000 0.484 117 L N 2.318 123.566 121.223 0.041 0.000 2.554 117 L HA 0.532 4.871 4.340 -0.000 0.000 0.225 117 L C 0.609 177.523 176.870 0.074 0.000 1.104 117 L CA 0.606 55.477 54.840 0.051 0.000 0.866 117 L CB 0.237 42.324 42.059 0.047 0.000 1.047 117 L HN 0.704 nan 8.230 nan 0.000 0.468 118 I N -0.530 120.088 120.570 0.081 0.000 2.787 118 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 118 I C -1.696 174.495 176.117 0.124 0.000 1.365 118 I CA -0.368 61.000 61.300 0.113 0.000 1.029 118 I CB 2.694 40.757 38.000 0.106 0.000 1.313 118 I HN -0.093 nan 8.210 nan 0.000 0.431 119 E N 7.467 127.778 120.200 0.186 0.000 2.290 119 E HA 0.601 4.951 4.350 -0.000 0.000 0.274 119 E C -1.917 174.839 176.600 0.260 0.000 0.889 119 E CA -0.629 55.902 56.400 0.218 0.000 0.760 119 E CB 2.166 32.009 29.700 0.239 0.000 1.206 119 E HN 0.565 nan 8.360 nan 0.000 0.419 120 I N 4.078 124.765 120.570 0.194 0.000 2.499 120 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 120 I C -0.322 175.888 176.117 0.155 0.000 1.048 120 I CA -0.712 60.679 61.300 0.152 0.000 1.062 120 I CB 1.878 39.975 38.000 0.161 0.000 1.238 120 I HN 0.538 nan 8.210 nan 0.000 0.426 121 E N 5.968 126.250 120.200 0.136 0.000 2.222 121 E HA 0.892 5.242 4.350 -0.000 0.000 0.267 121 E C -1.249 175.413 176.600 0.103 0.000 0.963 121 E CA -1.030 55.456 56.400 0.143 0.000 0.837 121 E CB 2.647 32.457 29.700 0.184 0.000 1.183 121 E HN 0.584 nan 8.360 nan 0.000 0.403 122 A N 1.474 124.360 122.820 0.110 0.000 2.449 122 A HA 0.539 4.859 4.320 -0.000 0.000 0.302 122 A C -1.181 176.432 177.584 0.047 0.000 1.048 122 A CA -0.801 51.286 52.037 0.083 0.000 0.708 122 A CB 1.875 20.945 19.000 0.116 0.000 1.274 122 A HN 0.369 nan 8.150 nan 0.000 0.410 123 V N 1.115 121.025 119.914 -0.007 0.000 2.435 123 V HA 0.796 4.916 4.120 -0.000 0.000 0.290 123 V C 0.460 176.540 176.094 -0.024 0.000 1.030 123 V CA 0.150 62.378 62.300 -0.120 0.000 0.881 123 V CB 1.073 32.766 31.823 -0.216 0.000 0.983 123 V HN 1.447 nan 8.190 nan 0.000 0.445 124 A N 5.169 127.984 122.820 -0.008 0.000 2.532 124 A HA 0.970 5.290 4.320 -0.000 0.000 0.290 124 A C -0.764 176.861 177.584 0.067 0.000 1.143 124 A CA -0.745 51.323 52.037 0.051 0.000 0.728 124 A CB 1.714 20.749 19.000 0.057 0.000 1.317 124 A HN 0.949 nan 8.150 nan 0.000 0.414 125 I N -1.729 118.853 120.570 0.020 0.000 2.707 125 I HA 0.683 4.853 4.170 -0.000 0.000 0.309 125 I C -0.107 175.983 176.117 -0.046 0.000 1.001 125 I CA -0.834 60.425 61.300 -0.068 0.000 1.129 125 I CB 1.562 39.475 38.000 -0.145 0.000 1.308 125 I HN 0.628 nan 8.210 nan 0.000 0.466 126 K N 0.000 120.357 120.400 -0.072 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 126 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543