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 1yco_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITVSIAGGS QPEILQLVKK ALKEAEQPLQ FIVFDTNENL DTENLWKYVH DATA SEQUENCE CSDEAAVAQE AVSLVATGQA QILLKGIIQT HTLLKEMLKS EHQLKNKPIL DATA SEQUENCE SHVAMVELPA GKTFLLTDCA MNIAPTQATL IEIVENAKEV AQKLGLHHPK DATA SEQUENCE IALLSAAENF NPKMPSSVLA KEVTAHFNDQ QEATVFGPLS LDLATSEEAV DATA SEQUENCE AHKRYSGPIM GDADILVVPT IDVGNCLYKS LTLFGHAKVG GTIVGTKVPV DATA SEQUENCE VLTSRSDSTE SKFHSLRFAM RQVHHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 I N 3.515 124.073 120.570 -0.020 0.000 2.355 2 I HA 0.360 4.530 4.170 0.000 0.000 0.288 2 I C -0.061 175.986 176.117 -0.116 0.000 0.999 2 I CA -0.412 60.858 61.300 -0.051 0.000 1.163 2 I CB 2.218 40.195 38.000 -0.039 0.000 1.316 2 I HN 0.557 nan 8.210 nan 0.000 0.454 3 T N 5.802 120.295 114.554 -0.101 0.000 2.829 3 T HA 0.499 4.849 4.350 0.000 0.000 0.282 3 T C -0.187 174.436 174.700 -0.129 0.000 0.990 3 T CA -0.442 61.584 62.100 -0.124 0.000 1.028 3 T CB 1.887 70.723 68.868 -0.053 0.000 0.951 3 T HN 0.167 nan 8.240 nan 0.000 0.460 4 V N 2.625 122.428 119.914 -0.184 0.000 2.495 4 V HA 0.562 4.682 4.120 0.000 0.000 0.298 4 V C 0.166 176.310 176.094 0.083 0.000 1.031 4 V CA -0.829 61.431 62.300 -0.066 0.000 0.871 4 V CB 1.875 33.647 31.823 -0.085 0.000 0.988 4 V HN 0.900 nan 8.190 nan 0.000 0.432 5 S N 5.657 121.424 115.700 0.111 0.000 2.457 5 S HA 0.700 5.170 4.470 0.000 0.000 0.289 5 S C -0.641 174.072 174.600 0.189 0.000 1.163 5 S CA -0.513 57.810 58.200 0.206 0.000 1.078 5 S CB 0.223 63.513 63.200 0.150 0.000 0.987 5 S HN 0.542 nan 8.310 nan 0.000 0.482 6 I N 4.096 124.813 120.570 0.246 0.000 2.382 6 I HA 0.421 4.591 4.170 0.000 0.000 0.286 6 I C 0.155 176.368 176.117 0.159 0.000 1.002 6 I CA -0.892 60.498 61.300 0.149 0.000 1.135 6 I CB 1.646 39.693 38.000 0.077 0.000 1.288 6 I HN 0.714 nan 8.210 nan 0.000 0.448 7 A N 4.811 127.664 122.820 0.055 0.000 2.343 7 A HA 0.580 4.900 4.320 0.000 0.000 0.305 7 A C 0.983 178.574 177.584 0.013 0.000 1.308 7 A CA 0.231 52.271 52.037 0.005 0.000 0.949 7 A CB -0.304 18.657 19.000 -0.065 0.000 1.148 7 A HN 1.206 nan 8.150 nan 0.000 0.545 8 G N 1.732 110.547 108.800 0.025 0.000 2.291 8 G HA2 -0.042 3.918 3.960 0.000 0.000 0.271 8 G HA3 -0.042 3.918 3.960 0.000 0.000 0.271 8 G C 0.752 175.647 174.900 -0.008 0.000 1.099 8 G CA 0.358 45.466 45.100 0.013 0.000 0.919 8 G HN 1.712 nan 8.290 nan 0.000 0.496 9 G N -0.684 108.071 108.800 -0.074 0.000 3.088 9 G HA2 0.348 4.308 3.960 0.000 0.000 0.217 9 G HA3 0.348 4.308 3.960 0.000 0.000 0.217 9 G C 0.939 175.686 174.900 -0.255 0.000 1.159 9 G CA 1.065 46.075 45.100 -0.151 0.000 0.760 9 G HN 1.137 nan 8.290 nan 0.000 0.550 10 S N 1.224 116.830 115.700 -0.156 0.000 4.183 10 S HA 0.298 4.768 4.470 0.000 0.000 0.195 10 S C -0.167 174.534 174.600 0.169 0.000 1.421 10 S CA -0.249 57.963 58.200 0.021 0.000 0.920 10 S CB -0.374 62.951 63.200 0.208 0.000 1.525 10 S HN 0.302 nan 8.310 nan 0.000 0.447 11 Q N 2.331 122.255 119.800 0.206 0.000 2.372 11 Q HA 0.335 4.675 4.340 0.000 0.000 0.273 11 Q C -2.130 173.976 176.000 0.175 0.000 1.078 11 Q CA -2.139 53.758 55.803 0.158 0.000 0.806 11 Q CB 1.624 30.420 28.738 0.097 0.000 1.332 11 Q HN 0.162 nan 8.270 nan 0.000 0.435 12 P HA -0.191 nan 4.420 nan 0.000 0.221 12 P C 0.241 177.572 177.300 0.052 0.000 1.145 12 P CA 1.409 64.547 63.100 0.062 0.000 0.795 12 P CB 0.612 32.330 31.700 0.030 0.000 0.775 13 E N -0.187 120.049 120.200 0.061 0.000 2.072 13 E HA -0.074 4.276 4.350 0.000 0.000 0.190 13 E C 2.186 178.824 176.600 0.063 0.000 0.982 13 E CA 0.805 57.233 56.400 0.047 0.000 0.803 13 E CB -0.727 29.000 29.700 0.044 0.000 0.755 13 E HN 0.178 nan 8.360 nan 0.000 0.453 14 I N 0.546 121.179 120.570 0.106 0.000 2.353 14 I HA -0.134 4.036 4.170 0.000 0.000 0.248 14 I C 2.192 178.413 176.117 0.175 0.000 1.119 14 I CA 0.699 62.080 61.300 0.135 0.000 1.417 14 I CB -0.757 37.330 38.000 0.145 0.000 1.078 14 I HN 0.173 nan 8.210 nan 0.000 0.421 15 L N 0.846 122.189 121.223 0.199 0.000 2.042 15 L HA -0.231 4.109 4.340 0.000 0.000 0.210 15 L C 2.582 179.408 176.870 -0.072 0.000 1.076 15 L CA 1.839 56.690 54.840 0.017 0.000 0.749 15 L CB -0.718 41.294 42.059 -0.078 0.000 0.893 15 L HN 0.250 nan 8.230 nan 0.000 0.432 16 Q N -1.315 118.462 119.800 -0.037 0.000 2.170 16 Q HA -0.232 4.108 4.340 0.000 0.000 0.203 16 Q C 2.172 178.131 176.000 -0.069 0.000 0.976 16 Q CA 1.757 57.524 55.803 -0.060 0.000 0.858 16 Q CB -0.161 28.554 28.738 -0.040 0.000 0.907 16 Q HN 0.509 nan 8.270 nan 0.000 0.433 17 L N -0.380 120.822 121.223 -0.035 0.000 2.005 17 L HA -0.131 4.209 4.340 0.000 0.000 0.207 17 L C 2.105 178.928 176.870 -0.078 0.000 1.072 17 L CA 1.434 56.265 54.840 -0.015 0.000 0.744 17 L CB -0.698 41.384 42.059 0.038 0.000 0.895 17 L HN -0.009 nan 8.230 nan 0.000 0.433 18 V N 0.188 119.979 119.914 -0.206 0.000 2.255 18 V HA -0.349 3.771 4.120 0.000 0.000 0.247 18 V C 2.632 178.602 176.094 -0.207 0.000 1.051 18 V CA 2.290 64.314 62.300 -0.461 0.000 1.018 18 V CB -0.808 30.732 31.823 -0.473 0.000 0.641 18 V HN 0.467 nan 8.190 nan 0.000 0.445 19 K N 0.065 120.366 120.400 -0.166 0.000 2.020 19 K HA -0.288 4.032 4.320 0.000 0.000 0.212 19 K C 2.306 178.857 176.600 -0.082 0.000 1.050 19 K CA 2.071 58.288 56.287 -0.117 0.000 0.929 19 K CB -0.323 32.100 32.500 -0.129 0.000 0.714 19 K HN 0.392 nan 8.250 nan 0.000 0.443 20 K N 0.764 121.094 120.400 -0.117 0.000 2.032 20 K HA -0.189 4.131 4.320 0.000 0.000 0.209 20 K C 2.181 178.712 176.600 -0.114 0.000 1.048 20 K CA 1.468 57.639 56.287 -0.193 0.000 0.927 20 K CB -0.163 32.135 32.500 -0.337 0.000 0.712 20 K HN 0.163 nan 8.250 nan 0.000 0.441 21 A N 1.381 124.251 122.820 0.084 0.000 1.865 21 A HA -0.148 4.172 4.320 0.000 0.000 0.217 21 A C 2.169 179.943 177.584 0.317 0.000 1.191 21 A CA 1.516 53.794 52.037 0.401 0.000 0.623 21 A CB -0.752 18.580 19.000 0.554 0.000 0.826 21 A HN 0.357 nan 8.150 nan 0.000 0.444 22 L N -0.814 120.564 121.223 0.258 0.000 2.131 22 L HA -0.194 4.146 4.340 0.000 0.000 0.210 22 L C 2.646 179.591 176.870 0.125 0.000 1.092 22 L CA 1.791 56.765 54.840 0.222 0.000 0.759 22 L CB -0.370 41.803 42.059 0.189 0.000 0.903 22 L HN 0.487 nan 8.230 nan 0.000 0.435 23 K N 0.454 120.896 120.400 0.070 0.000 2.031 23 K HA -0.158 4.162 4.320 0.000 0.000 0.205 23 K C 1.769 178.400 176.600 0.050 0.000 1.049 23 K CA 1.351 57.656 56.287 0.030 0.000 0.939 23 K CB 0.104 32.590 32.500 -0.023 0.000 0.717 23 K HN 0.317 nan 8.250 nan 0.000 0.438 24 E N 0.289 120.531 120.200 0.071 0.000 2.435 24 E HA 0.041 4.391 4.350 0.000 0.000 0.195 24 E C -0.050 176.655 176.600 0.176 0.000 1.029 24 E CA -0.162 56.308 56.400 0.117 0.000 0.865 24 E CB 0.340 30.126 29.700 0.144 0.000 0.833 24 E HN 0.286 nan 8.360 nan 0.000 0.510 25 A N 1.531 124.463 122.820 0.187 0.000 2.546 25 A HA -0.069 4.251 4.320 0.000 0.000 0.243 25 A C 0.744 178.397 177.584 0.115 0.000 1.063 25 A CA 0.292 52.434 52.037 0.174 0.000 0.757 25 A CB 0.297 19.403 19.000 0.176 0.000 0.991 25 A HN 0.154 nan 8.150 nan 0.000 0.503 26 E N 0.679 120.939 120.200 0.099 0.000 2.132 26 E HA -0.039 4.311 4.350 0.000 0.000 0.193 26 E C 0.925 177.549 176.600 0.040 0.000 0.951 26 E CA 0.683 57.119 56.400 0.060 0.000 0.843 26 E CB 0.108 29.835 29.700 0.045 0.000 0.807 26 E HN 0.961 nan 8.360 nan 0.000 0.467 27 Q N 1.033 120.856 119.800 0.038 0.000 2.199 27 Q HA 0.385 4.725 4.340 0.000 0.000 0.232 27 Q C -2.536 173.487 176.000 0.037 0.000 0.969 27 Q CA -2.166 53.650 55.803 0.021 0.000 0.925 27 Q CB 0.183 28.922 28.738 0.001 0.000 1.198 27 Q HN -0.257 nan 8.270 nan 0.000 0.494 28 P HA 0.066 nan 4.420 nan 0.000 0.262 28 P C -1.263 176.040 177.300 0.005 0.000 1.199 28 P CA 0.445 63.556 63.100 0.020 0.000 0.763 28 P CB 0.331 32.038 31.700 0.012 0.000 0.790 29 L N 3.112 124.333 121.223 -0.004 0.000 2.370 29 L HA 0.582 4.922 4.340 0.000 0.000 0.266 29 L C -0.237 176.561 176.870 -0.121 0.000 1.002 29 L CA -0.660 54.128 54.840 -0.087 0.000 0.818 29 L CB 2.479 44.511 42.059 -0.045 0.000 1.325 29 L HN 0.353 nan 8.230 nan 0.000 0.418 30 Q N 1.875 121.498 119.800 -0.295 0.000 2.340 30 Q HA 0.522 4.862 4.340 0.000 0.000 0.276 30 Q C -2.120 173.642 176.000 -0.397 0.000 1.048 30 Q CA -0.547 55.143 55.803 -0.188 0.000 0.832 30 Q CB 2.486 31.184 28.738 -0.066 0.000 1.373 30 Q HN 0.451 nan 8.270 nan 0.000 0.409 31 F N 2.984 123.012 119.950 0.129 0.000 2.520 31 F HA 0.591 5.118 4.527 0.000 0.000 0.322 31 F C -0.312 175.550 175.800 0.103 0.000 1.103 31 F CA -0.676 57.412 58.000 0.146 0.000 0.926 31 F CB 1.698 40.849 39.000 0.251 0.000 1.154 31 F HN 0.371 nan 8.300 nan 0.000 0.453 32 I N 4.273 124.943 120.570 0.165 0.000 2.448 32 I HA 0.370 4.540 4.170 0.000 0.000 0.281 32 I C -1.124 174.832 176.117 -0.269 0.000 1.027 32 I CA -0.750 60.496 61.300 -0.090 0.000 1.111 32 I CB 1.544 39.480 38.000 -0.108 0.000 1.236 32 I HN 0.207 nan 8.210 nan 0.000 0.452 33 V N 6.480 126.080 119.914 -0.524 0.000 2.472 33 V HA 0.464 4.584 4.120 0.000 0.000 0.290 33 V C -0.507 175.161 176.094 -0.711 0.000 1.037 33 V CA -0.459 61.483 62.300 -0.596 0.000 0.908 33 V CB 1.513 32.680 31.823 -1.093 0.000 0.985 33 V HN 0.337 nan 8.190 nan 0.000 0.454 34 F N 2.574 122.351 119.950 -0.287 0.000 2.482 34 F HA 0.766 5.293 4.527 0.000 0.000 0.331 34 F C 0.047 175.727 175.800 -0.199 0.000 1.115 34 F CA -0.646 57.196 58.000 -0.263 0.000 0.955 34 F CB 1.738 40.626 39.000 -0.187 0.000 1.136 34 F HN 0.417 nan 8.300 nan 0.000 0.452 35 D N -0.322 120.073 120.400 -0.010 0.000 2.685 35 D HA 0.153 4.793 4.640 0.000 0.000 0.236 35 D C 0.331 176.708 176.300 0.129 0.000 1.233 35 D CA -0.208 53.831 54.000 0.066 0.000 0.760 35 D CB 2.203 43.071 40.800 0.113 0.000 1.410 35 D HN 0.542 nan 8.370 nan 0.000 0.439 36 T N -0.579 114.046 114.554 0.119 0.000 3.067 36 T HA 0.084 4.434 4.350 0.000 0.000 0.257 36 T C 0.879 175.765 174.700 0.310 0.000 1.105 36 T CA 0.126 62.319 62.100 0.156 0.000 1.104 36 T CB 0.013 68.921 68.868 0.067 0.000 0.925 36 T HN 0.209 nan 8.240 nan 0.000 0.498 37 N N 1.714 120.559 118.700 0.242 0.000 2.513 37 N HA 0.266 5.007 4.740 0.000 0.000 0.274 37 N C -0.265 175.383 175.510 0.229 0.000 1.189 37 N CA -0.418 52.747 53.050 0.192 0.000 0.975 37 N CB 1.014 39.580 38.487 0.133 0.000 1.157 37 N HN 0.225 nan 8.380 nan 0.000 0.465 38 E N 0.888 121.139 120.200 0.085 0.000 2.425 38 E HA -0.008 4.342 4.350 0.000 0.000 0.258 38 E C -0.540 175.947 176.600 -0.188 0.000 1.151 38 E CA -0.050 56.321 56.400 -0.048 0.000 0.958 38 E CB 0.282 29.927 29.700 -0.091 0.000 0.968 38 E HN 0.556 nan 8.360 nan 0.000 0.451 39 N N 1.796 120.109 118.700 -0.644 0.000 2.530 39 N HA 0.069 4.809 4.740 0.000 0.000 0.273 39 N C -0.187 175.189 175.510 -0.224 0.000 1.173 39 N CA 0.292 52.874 53.050 -0.780 0.000 0.967 39 N CB 0.402 38.115 38.487 -1.290 0.000 1.109 39 N HN 0.538 nan 8.380 nan 0.000 0.453 40 L N 0.695 121.923 121.223 0.009 0.000 2.858 40 L HA 0.281 4.621 4.340 0.000 0.000 0.251 40 L C 0.027 176.838 176.870 -0.098 0.000 1.149 40 L CA -0.260 54.578 54.840 -0.002 0.000 0.955 40 L CB -0.007 42.098 42.059 0.078 0.000 1.289 40 L HN 0.512 nan 8.230 nan 0.000 0.542 41 D N -0.245 120.089 120.400 -0.111 0.000 2.317 41 D HA 0.112 4.752 4.640 0.000 0.000 0.252 41 D C 0.779 176.962 176.300 -0.195 0.000 1.174 41 D CA 0.489 54.293 54.000 -0.327 0.000 0.866 41 D CB 1.350 41.895 40.800 -0.425 0.000 1.127 41 D HN -0.110 nan 8.370 nan 0.000 0.467 42 T N 2.441 116.874 114.554 -0.202 0.000 3.019 42 T HA -0.004 4.346 4.350 0.000 0.000 0.247 42 T C 1.106 175.733 174.700 -0.122 0.000 0.992 42 T CA -0.060 61.961 62.100 -0.131 0.000 1.036 42 T CB 0.069 68.870 68.868 -0.112 0.000 1.063 42 T HN 0.343 nan 8.240 nan 0.000 0.476 43 E N 2.063 122.168 120.200 -0.158 0.000 2.463 43 E HA 0.130 4.480 4.350 0.000 0.000 0.191 43 E C 0.452 176.982 176.600 -0.117 0.000 1.083 43 E CA -0.057 56.267 56.400 -0.126 0.000 0.872 43 E CB -0.583 29.035 29.700 -0.136 0.000 0.966 43 E HN 0.134 nan 8.360 nan 0.000 0.491 44 N N 0.028 118.654 118.700 -0.124 0.000 2.693 44 N HA -0.240 4.501 4.740 0.000 0.000 0.249 44 N C 0.437 175.901 175.510 -0.076 0.000 1.119 44 N CA 0.861 53.867 53.050 -0.074 0.000 0.717 44 N CB -1.172 37.301 38.487 -0.023 0.000 1.071 44 N HN 0.305 nan 8.380 nan 0.000 0.555 45 L N -1.423 119.686 121.223 -0.190 0.000 1.908 45 L HA -0.134 4.206 4.340 0.000 0.000 0.227 45 L C 1.879 178.774 176.870 0.041 0.000 1.087 45 L CA 2.061 56.816 54.840 -0.142 0.000 0.797 45 L CB -0.848 41.011 42.059 -0.333 0.000 0.893 45 L HN 0.355 nan 8.230 nan 0.000 0.432 46 W N 0.166 121.517 121.300 0.085 0.000 1.833 46 W HA 0.320 4.980 4.660 0.000 0.000 0.390 46 W C -0.151 176.420 176.519 0.085 0.000 1.680 46 W CA -1.187 56.235 57.345 0.128 0.000 1.828 46 W CB -0.141 29.395 29.460 0.125 0.000 1.357 46 W HN -0.178 nan 8.180 nan 0.000 0.720 47 K N 2.137 122.816 120.400 0.465 0.000 2.419 47 K HA 0.102 4.422 4.320 0.000 0.000 0.244 47 K C -1.161 175.496 176.600 0.094 0.000 1.045 47 K CA -0.965 55.465 56.287 0.238 0.000 1.004 47 K CB 0.239 32.784 32.500 0.075 0.000 1.376 47 K HN 0.541 nan 8.250 nan 0.000 0.460 48 Y N 1.891 122.269 120.300 0.131 0.000 2.597 48 Y HA 0.062 4.612 4.550 0.000 0.000 0.336 48 Y C -0.288 175.535 175.900 -0.128 0.000 1.216 48 Y CA 0.257 58.316 58.100 -0.067 0.000 1.463 48 Y CB 0.682 39.237 38.460 0.159 0.000 1.303 48 Y HN 0.176 nan 8.280 nan 0.000 0.576 49 V N 6.939 126.221 119.914 -1.053 0.000 2.559 49 V HA 0.113 4.233 4.120 0.000 0.000 0.289 49 V C -0.377 175.246 176.094 -0.785 0.000 1.036 49 V CA -0.990 60.855 62.300 -0.759 0.000 0.887 49 V CB 0.933 32.398 31.823 -0.596 0.000 1.022 49 V HN 0.908 nan 8.190 nan 0.000 0.442 50 H N 3.379 122.035 119.070 -0.689 0.000 2.690 50 H HA 0.470 5.026 4.556 0.000 0.000 0.365 50 H C -0.945 174.313 175.328 -0.117 0.000 1.142 50 H CA 0.186 56.048 56.048 -0.309 0.000 1.417 50 H CB 1.294 31.052 29.762 -0.007 0.000 1.446 50 H HN 0.733 nan 8.280 nan 0.000 0.599 51 C N 2.099 121.035 119.300 -0.607 0.000 2.994 51 C HA 0.110 4.570 4.460 0.000 0.000 0.305 51 C C 1.730 176.397 174.990 -0.540 0.000 1.251 51 C CA -0.713 58.053 59.018 -0.419 0.000 1.478 51 C CB 1.962 29.600 27.740 -0.170 0.000 1.922 51 C HN 0.947 nan 8.230 nan 0.000 0.472 52 S N 0.689 116.218 115.700 -0.285 0.000 2.348 52 S HA -0.106 4.364 4.470 0.000 0.000 0.221 52 S C 0.275 174.807 174.600 -0.112 0.000 1.033 52 S CA 1.836 59.932 58.200 -0.174 0.000 1.010 52 S CB -0.164 62.983 63.200 -0.090 0.000 0.891 52 S HN 0.929 nan 8.310 nan 0.000 0.442 53 D N -1.887 118.457 120.400 -0.095 0.000 2.664 53 D HA 0.265 4.905 4.640 0.000 0.000 0.292 53 D C 0.354 176.619 176.300 -0.058 0.000 1.214 53 D CA -0.519 53.447 54.000 -0.057 0.000 0.932 53 D CB 0.654 41.429 40.800 -0.041 0.000 1.420 53 D HN -0.291 nan 8.370 nan 0.000 0.471 54 E N 0.232 120.407 120.200 -0.041 0.000 2.058 54 E HA -0.149 4.201 4.350 0.000 0.000 0.194 54 E C 1.877 178.439 176.600 -0.063 0.000 0.997 54 E CA 1.434 57.807 56.400 -0.044 0.000 0.801 54 E CB -0.633 29.048 29.700 -0.033 0.000 0.746 54 E HN 0.478 nan 8.360 nan 0.000 0.450 55 A N 1.510 124.293 122.820 -0.062 0.000 1.940 55 A HA -0.143 4.177 4.320 0.000 0.000 0.219 55 A C 2.409 179.948 177.584 -0.076 0.000 1.176 55 A CA 2.240 54.236 52.037 -0.069 0.000 0.631 55 A CB -0.532 18.432 19.000 -0.061 0.000 0.814 55 A HN 0.281 nan 8.150 nan 0.000 0.446 56 A N -0.615 122.160 122.820 -0.076 0.000 1.872 56 A HA 0.068 4.388 4.320 0.000 0.000 0.214 56 A C 2.214 179.730 177.584 -0.113 0.000 1.187 56 A CA 1.577 53.563 52.037 -0.084 0.000 0.614 56 A CB -0.980 17.971 19.000 -0.083 0.000 0.826 56 A HN 0.397 nan 8.150 nan 0.000 0.442 57 V N 0.203 120.054 119.914 -0.104 0.000 2.252 57 V HA -0.323 3.797 4.120 0.000 0.000 0.249 57 V C 3.065 179.028 176.094 -0.218 0.000 1.056 57 V CA 2.250 64.482 62.300 -0.113 0.000 1.022 57 V CB -1.433 30.357 31.823 -0.056 0.000 0.641 57 V HN 0.620 nan 8.190 nan 0.000 0.445 58 A N -0.886 121.834 122.820 -0.167 0.000 1.877 58 A HA -0.281 4.039 4.320 0.000 0.000 0.216 58 A C 2.277 179.723 177.584 -0.229 0.000 1.186 58 A CA 1.985 53.911 52.037 -0.184 0.000 0.620 58 A CB -0.651 18.277 19.000 -0.120 0.000 0.822 58 A HN 0.519 nan 8.150 nan 0.000 0.443 59 Q N -0.022 119.678 119.800 -0.165 0.000 2.096 59 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 59 Q C 1.827 177.699 176.000 -0.214 0.000 0.982 59 Q CA 2.144 57.876 55.803 -0.118 0.000 0.850 59 Q CB -0.245 28.466 28.738 -0.045 0.000 0.901 59 Q HN 0.805 nan 8.270 nan 0.000 0.422 60 E N -0.401 119.610 120.200 -0.317 0.000 2.152 60 E HA -0.100 4.251 4.350 0.000 0.000 0.192 60 E C 1.876 177.917 176.600 -0.933 0.000 0.983 60 E CA 0.706 56.830 56.400 -0.459 0.000 0.818 60 E CB -0.012 29.488 29.700 -0.333 0.000 0.758 60 E HN 0.407 nan 8.360 nan 0.000 0.467 61 A N 1.045 123.200 122.820 -1.107 0.000 1.873 61 A HA -0.116 4.204 4.320 0.000 0.000 0.215 61 A C 2.477 179.764 177.584 -0.495 0.000 1.186 61 A CA 1.015 52.440 52.037 -1.020 0.000 0.616 61 A CB -0.592 18.042 19.000 -0.610 0.000 0.823 61 A HN 0.103 nan 8.150 nan 0.000 0.442 62 V N 0.449 120.104 119.914 -0.431 0.000 2.515 62 V HA -0.198 3.922 4.120 0.000 0.000 0.250 62 V C 2.882 178.686 176.094 -0.483 0.000 1.058 62 V CA 2.170 64.212 62.300 -0.430 0.000 1.064 62 V CB -0.739 30.772 31.823 -0.521 0.000 0.675 62 V HN 0.763 nan 8.190 nan 0.000 0.461 63 S N 0.294 115.754 115.700 -0.400 0.000 2.356 63 S HA -0.197 4.273 4.470 0.000 0.000 0.223 63 S C 1.985 176.520 174.600 -0.109 0.000 1.032 63 S CA 1.682 59.768 58.200 -0.189 0.000 1.005 63 S CB -0.410 62.755 63.200 -0.058 0.000 0.867 63 S HN 0.392 nan 8.310 nan 0.000 0.449 64 L N 1.353 122.510 121.223 -0.110 0.000 2.187 64 L HA 0.055 4.395 4.340 0.000 0.000 0.213 64 L C 2.271 179.123 176.870 -0.030 0.000 1.100 64 L CA 1.331 56.163 54.840 -0.013 0.000 0.765 64 L CB -0.393 41.719 42.059 0.088 0.000 0.904 64 L HN 0.302 nan 8.230 nan 0.000 0.437 65 V N -1.316 118.547 119.914 -0.085 0.000 2.725 65 V HA -0.033 4.087 4.120 0.000 0.000 0.247 65 V C 2.578 178.633 176.094 -0.065 0.000 1.058 65 V CA 0.907 63.162 62.300 -0.074 0.000 1.080 65 V CB -0.441 31.323 31.823 -0.100 0.000 0.713 65 V HN 0.506 nan 8.190 nan 0.000 0.465 66 A N 0.612 123.382 122.820 -0.083 0.000 1.985 66 A HA -0.237 4.083 4.320 0.000 0.000 0.223 66 A C 1.613 179.198 177.584 0.001 0.000 1.189 66 A CA 2.581 54.605 52.037 -0.021 0.000 0.658 66 A CB -0.731 18.304 19.000 0.058 0.000 0.820 66 A HN 0.664 nan 8.150 nan 0.000 0.464 67 T N -6.151 108.401 114.554 -0.003 0.000 2.807 67 T HA 0.545 4.895 4.350 0.000 0.000 0.277 67 T C 0.976 175.673 174.700 -0.005 0.000 1.006 67 T CA 0.133 62.234 62.100 0.002 0.000 1.006 67 T CB 1.285 70.159 68.868 0.009 0.000 1.274 67 T HN 0.599 nan 8.240 nan 0.000 0.569 68 G N -0.180 108.618 108.800 -0.002 0.000 3.028 68 G HA2 0.017 3.978 3.960 0.000 0.000 0.205 68 G HA3 0.017 3.978 3.960 0.000 0.000 0.205 68 G C 1.024 175.923 174.900 -0.003 0.000 1.182 68 G CA 0.251 45.348 45.100 -0.005 0.000 0.860 68 G HN 0.722 nan 8.290 nan 0.000 0.507 69 Q N 0.021 119.822 119.800 0.001 0.000 2.079 69 Q HA 0.267 4.607 4.340 0.000 0.000 0.200 69 Q C 1.258 177.261 176.000 0.005 0.000 0.974 69 Q CA 1.337 57.145 55.803 0.009 0.000 0.840 69 Q CB 0.010 28.759 28.738 0.019 0.000 0.898 69 Q HN 0.425 nan 8.270 nan 0.000 0.430 70 A N -0.938 121.881 122.820 -0.003 0.000 2.435 70 A HA 0.515 4.835 4.320 0.000 0.000 0.304 70 A C -0.525 177.043 177.584 -0.026 0.000 1.064 70 A CA -0.659 51.372 52.037 -0.010 0.000 0.727 70 A CB 1.488 20.492 19.000 0.006 0.000 1.284 70 A HN 0.121 nan 8.150 nan 0.000 0.415 71 Q N 0.123 119.901 119.800 -0.038 0.000 2.317 71 Q HA 0.458 4.798 4.340 0.000 0.000 0.220 71 Q C -0.529 175.434 176.000 -0.061 0.000 0.873 71 Q CA 0.883 56.657 55.803 -0.048 0.000 0.936 71 Q CB 0.571 29.279 28.738 -0.050 0.000 1.105 71 Q HN 0.684 nan 8.270 nan 0.000 0.520 72 I N 0.390 120.929 120.570 -0.053 0.000 2.692 72 I HA 0.284 4.455 4.170 0.000 0.000 0.293 72 I C -1.604 174.499 176.117 -0.022 0.000 1.200 72 I CA -1.254 60.016 61.300 -0.050 0.000 1.036 72 I CB 2.319 40.287 38.000 -0.053 0.000 1.258 72 I HN -0.097 nan 8.210 nan 0.000 0.421 73 L N 6.769 127.976 121.223 -0.026 0.000 2.317 73 L HA 0.696 5.036 4.340 0.000 0.000 0.281 73 L C -1.450 175.427 176.870 0.010 0.000 1.024 73 L CA -0.331 54.499 54.840 -0.016 0.000 0.810 73 L CB 1.624 43.654 42.059 -0.049 0.000 1.240 73 L HN 0.577 nan 8.230 nan 0.000 0.427 74 L N 4.645 125.891 121.223 0.038 0.000 2.438 74 L HA 0.490 4.830 4.340 0.000 0.000 0.270 74 L C -0.778 176.119 176.870 0.046 0.000 0.972 74 L CA -0.641 54.234 54.840 0.059 0.000 0.831 74 L CB 1.367 43.492 42.059 0.109 0.000 1.273 74 L HN 0.675 nan 8.230 nan 0.000 0.405 75 K N 3.836 124.258 120.400 0.037 0.000 2.273 75 K HA 0.363 4.683 4.320 0.000 0.000 0.287 75 K C 0.396 177.016 176.600 0.035 0.000 1.089 75 K CA 0.125 56.428 56.287 0.026 0.000 0.909 75 K CB 0.938 33.451 32.500 0.022 0.000 1.123 75 K HN 0.847 nan 8.250 nan 0.000 0.473 76 G N 4.043 112.861 108.800 0.029 0.000 3.048 76 G HA2 0.106 4.066 3.960 0.000 0.000 0.151 76 G HA3 0.106 4.066 3.960 0.000 0.000 0.151 76 G C 0.100 175.016 174.900 0.027 0.000 1.803 76 G CA -0.517 44.601 45.100 0.030 0.000 1.047 76 G HN 0.628 nan 8.290 nan 0.000 0.513 77 I N 1.271 121.856 120.570 0.025 0.000 2.287 77 I HA 0.495 4.665 4.170 0.000 0.000 0.290 77 I C -0.487 175.640 176.117 0.017 0.000 1.069 77 I CA 0.249 61.563 61.300 0.025 0.000 1.237 77 I CB 0.240 38.259 38.000 0.031 0.000 1.418 77 I HN 0.221 nan 8.210 nan 0.000 0.481 78 I N 4.397 124.975 120.570 0.013 0.000 2.763 78 I HA 0.143 4.313 4.170 0.000 0.000 0.292 78 I C -1.208 174.913 176.117 0.007 0.000 1.610 78 I CA -0.627 60.675 61.300 0.004 0.000 1.002 78 I CB 1.787 39.781 38.000 -0.009 0.000 1.416 78 I HN 0.359 nan 8.210 nan 0.000 0.479 79 Q N 4.067 123.871 119.800 0.007 0.000 2.286 79 Q HA 0.132 4.472 4.340 0.000 0.000 0.290 79 Q C 0.945 176.961 176.000 0.028 0.000 1.049 79 Q CA 0.557 56.372 55.803 0.021 0.000 0.923 79 Q CB 0.481 29.233 28.738 0.024 0.000 1.183 79 Q HN 0.665 nan 8.270 nan 0.000 0.383 80 T N 0.690 115.270 114.554 0.044 0.000 2.720 80 T HA -0.240 4.110 4.350 0.000 0.000 0.268 80 T C 1.376 176.131 174.700 0.092 0.000 1.037 80 T CA 1.730 63.860 62.100 0.049 0.000 1.144 80 T CB -0.317 68.575 68.868 0.039 0.000 0.864 80 T HN 0.749 nan 8.240 nan 0.000 0.444 81 H N 0.504 119.567 119.070 -0.012 0.000 2.352 81 H HA -0.117 4.439 4.556 0.000 0.000 0.299 81 H C 2.161 177.481 175.328 -0.013 0.000 1.097 81 H CA 1.482 57.523 56.048 -0.011 0.000 1.311 81 H CB 0.051 29.806 29.762 -0.010 0.000 1.377 81 H HN 0.254 nan 8.280 nan 0.000 0.504 82 T N 1.507 116.015 114.554 -0.076 0.000 2.652 82 T HA -0.175 4.175 4.350 0.000 0.000 0.267 82 T C 2.042 176.687 174.700 -0.092 0.000 1.039 82 T CA 1.365 63.377 62.100 -0.147 0.000 1.153 82 T CB -0.401 68.412 68.868 -0.093 0.000 0.863 82 T HN 0.204 nan 8.240 nan 0.000 0.428 83 L N 0.533 121.727 121.223 -0.049 0.000 2.072 83 L HA 0.133 4.473 4.340 0.000 0.000 0.205 83 L C 2.164 179.015 176.870 -0.031 0.000 1.079 83 L CA 1.357 56.167 54.840 -0.050 0.000 0.752 83 L CB -0.770 41.264 42.059 -0.041 0.000 0.906 83 L HN 0.120 nan 8.230 nan 0.000 0.436 84 L N 0.173 121.400 121.223 0.007 0.000 1.994 84 L HA -0.238 4.102 4.340 0.000 0.000 0.208 84 L C 2.638 179.528 176.870 0.033 0.000 1.071 84 L CA 2.109 56.968 54.840 0.031 0.000 0.745 84 L CB -0.859 41.243 42.059 0.071 0.000 0.892 84 L HN 0.384 nan 8.230 nan 0.000 0.431 85 K N -1.016 119.408 120.400 0.039 0.000 2.152 85 K HA -0.212 4.108 4.320 0.000 0.000 0.206 85 K C 2.004 178.605 176.600 0.001 0.000 1.048 85 K CA 1.289 57.588 56.287 0.020 0.000 0.933 85 K CB -0.035 32.429 32.500 -0.060 0.000 0.721 85 K HN 0.325 nan 8.250 nan 0.000 0.447 86 E N 0.931 121.120 120.200 -0.019 0.000 2.047 86 E HA -0.165 4.185 4.350 0.000 0.000 0.191 86 E C 1.960 178.583 176.600 0.038 0.000 0.987 86 E CA 1.559 57.958 56.400 -0.001 0.000 0.799 86 E CB -0.121 29.549 29.700 -0.050 0.000 0.752 86 E HN 0.549 nan 8.360 nan 0.000 0.449 87 M N -1.063 118.527 119.600 -0.017 0.000 2.562 87 M HA 0.072 4.552 4.480 0.000 0.000 0.257 87 M C 1.511 177.832 176.300 0.035 0.000 1.099 87 M CA 1.001 56.281 55.300 -0.034 0.000 1.099 87 M CB -0.081 32.477 32.600 -0.070 0.000 1.427 87 M HN -0.109 nan 8.290 nan 0.000 0.489 88 L N 0.992 122.242 121.223 0.047 0.000 2.685 88 L HA 0.280 4.620 4.340 0.000 0.000 0.233 88 L C 0.090 176.990 176.870 0.049 0.000 1.173 88 L CA -0.111 54.756 54.840 0.044 0.000 0.961 88 L CB -0.058 42.021 42.059 0.034 0.000 1.217 88 L HN 0.242 nan 8.230 nan 0.000 0.478 89 K N -0.501 119.949 120.400 0.082 0.000 2.174 89 K HA 0.189 4.509 4.320 0.000 0.000 0.275 89 K C 1.172 177.770 176.600 -0.004 0.000 1.015 89 K CA -0.294 56.009 56.287 0.027 0.000 0.933 89 K CB 1.745 34.242 32.500 -0.006 0.000 1.025 89 K HN -0.088 nan 8.250 nan 0.000 0.463 90 S N 2.144 117.825 115.700 -0.032 0.000 2.402 90 S HA -0.225 4.245 4.470 0.000 0.000 0.233 90 S C 1.630 176.187 174.600 -0.071 0.000 1.030 90 S CA 1.811 59.989 58.200 -0.036 0.000 1.003 90 S CB -0.266 62.913 63.200 -0.035 0.000 0.813 90 S HN 0.790 nan 8.310 nan 0.000 0.477 91 E N 0.795 120.899 120.200 -0.159 0.000 2.160 91 E HA -0.253 4.097 4.350 0.000 0.000 0.195 91 E C 1.509 177.972 176.600 -0.228 0.000 0.991 91 E CA 1.465 57.723 56.400 -0.236 0.000 0.810 91 E CB -0.397 29.082 29.700 -0.369 0.000 0.742 91 E HN 0.595 nan 8.360 nan 0.000 0.466 92 H N 0.575 119.628 119.070 -0.029 0.000 2.431 92 H HA 0.099 4.655 4.556 0.000 0.000 0.295 92 H C 0.636 175.949 175.328 -0.025 0.000 1.038 92 H CA 1.212 57.242 56.048 -0.031 0.000 1.360 92 H CB 0.150 29.889 29.762 -0.040 0.000 1.433 92 H HN 0.265 nan 8.280 nan 0.000 0.536 93 Q N 0.044 119.899 119.800 0.092 0.000 2.475 93 Q HA -0.186 4.154 4.340 0.000 0.000 0.280 93 Q C 1.126 177.150 176.000 0.040 0.000 1.234 93 Q CA 0.304 56.134 55.803 0.046 0.000 0.873 93 Q CB -1.873 26.881 28.738 0.026 0.000 1.256 93 Q HN 0.401 nan 8.270 nan 0.000 0.475 94 L N 0.164 121.414 121.223 0.045 0.000 2.044 94 L HA -0.024 4.316 4.340 0.000 0.000 0.205 94 L C 1.386 178.258 176.870 0.003 0.000 1.075 94 L CA 1.112 55.958 54.840 0.011 0.000 0.747 94 L CB -0.190 41.861 42.059 -0.012 0.000 0.903 94 L HN 0.211 nan 8.230 nan 0.000 0.435 95 K N 1.932 122.337 120.400 0.008 0.000 2.484 95 K HA -0.106 4.214 4.320 0.000 0.000 0.280 95 K C 0.330 176.932 176.600 0.005 0.000 1.013 95 K CA 0.522 56.812 56.287 0.005 0.000 1.029 95 K CB 0.261 32.767 32.500 0.010 0.000 0.902 95 K HN 0.271 nan 8.250 nan 0.000 0.481 96 N N 3.332 122.033 118.700 0.002 0.000 2.286 96 N HA 0.082 4.822 4.740 0.000 0.000 0.245 96 N C -1.242 174.272 175.510 0.006 0.000 1.363 96 N CA -0.495 52.557 53.050 0.003 0.000 0.822 96 N CB 0.672 39.159 38.487 0.001 0.000 1.345 96 N HN 0.273 nan 8.380 nan 0.000 0.494 97 K N 0.676 121.080 120.400 0.007 0.000 2.469 97 K HA 0.439 4.759 4.320 0.000 0.000 0.254 97 K C -1.931 174.676 176.600 0.012 0.000 0.939 97 K CA -1.582 54.712 56.287 0.011 0.000 0.812 97 K CB 2.413 34.919 32.500 0.010 0.000 1.301 97 K HN -0.322 nan 8.250 nan 0.000 0.433 98 P HA -0.201 nan 4.420 nan 0.000 0.220 98 P C 0.285 177.592 177.300 0.012 0.000 1.155 98 P CA 1.534 64.642 63.100 0.014 0.000 0.880 98 P CB 0.066 31.776 31.700 0.016 0.000 0.790 99 I N -7.495 113.084 120.570 0.014 0.000 3.102 99 I HA 0.370 4.540 4.170 0.000 0.000 0.310 99 I C -1.203 174.923 176.117 0.016 0.000 1.246 99 I CA -1.510 59.798 61.300 0.014 0.000 0.979 99 I CB 1.755 39.764 38.000 0.015 0.000 1.267 99 I HN -0.393 nan 8.210 nan 0.000 0.451 100 L N 2.960 124.194 121.223 0.017 0.000 2.343 100 L HA 0.784 5.124 4.340 0.000 0.000 0.275 100 L C 0.114 177.003 176.870 0.031 0.000 1.056 100 L CA -0.323 54.529 54.840 0.019 0.000 0.804 100 L CB 1.681 43.752 42.059 0.019 0.000 1.203 100 L HN 0.988 nan 8.230 nan 0.000 0.440 101 S N -0.201 115.522 115.700 0.038 0.000 2.671 101 S HA 0.486 4.956 4.470 0.000 0.000 0.277 101 S C -1.286 173.372 174.600 0.097 0.000 1.165 101 S CA -0.883 57.356 58.200 0.066 0.000 0.822 101 S CB 2.143 65.377 63.200 0.057 0.000 1.150 101 S HN 0.664 nan 8.310 nan 0.000 0.479 102 H N -0.142 118.951 119.070 0.037 0.000 2.495 102 H HA 0.763 5.319 4.556 0.000 0.000 0.348 102 H C -1.772 173.611 175.328 0.093 0.000 1.113 102 H CA -0.538 55.544 56.048 0.057 0.000 1.195 102 H CB 1.678 31.464 29.762 0.041 0.000 1.521 102 H HN 0.556 nan 8.280 nan 0.000 0.509 103 V N 3.383 123.219 119.914 -0.130 0.000 2.709 103 V HA 0.625 4.745 4.120 0.000 0.000 0.308 103 V C -0.322 175.877 176.094 0.176 0.000 1.062 103 V CA -0.654 61.714 62.300 0.113 0.000 0.901 103 V CB 1.435 33.337 31.823 0.132 0.000 1.003 103 V HN 0.952 nan 8.190 nan 0.000 0.425 104 A N 4.912 127.879 122.820 0.244 0.000 2.374 104 A HA 0.954 5.274 4.320 0.000 0.000 0.317 104 A C -0.754 176.683 177.584 -0.245 0.000 1.094 104 A CA -0.686 51.425 52.037 0.123 0.000 0.765 104 A CB 1.712 20.912 19.000 0.334 0.000 1.268 104 A HN 0.943 nan 8.150 nan 0.000 0.438 105 M N 2.726 121.887 119.600 -0.732 0.000 2.205 105 M HA 0.607 5.087 4.480 0.000 0.000 0.344 105 M C -1.722 174.229 176.300 -0.583 0.000 1.085 105 M CA -0.322 54.495 55.300 -0.805 0.000 1.001 105 M CB 1.249 33.047 32.600 -1.337 0.000 1.626 105 M HN 0.376 nan 8.290 nan 0.000 0.442 106 V N 4.627 124.188 119.914 -0.588 0.000 2.448 106 V HA 0.478 4.598 4.120 0.000 0.000 0.295 106 V C -0.726 174.963 176.094 -0.676 0.000 1.025 106 V CA -0.639 61.248 62.300 -0.689 0.000 0.859 106 V CB 1.711 32.952 31.823 -0.970 0.000 0.988 106 V HN 0.829 nan 8.190 nan 0.000 0.431 107 E N 4.654 124.560 120.200 -0.490 0.000 2.185 107 E HA 0.530 4.880 4.350 0.000 0.000 0.261 107 E C -1.093 175.346 176.600 -0.268 0.000 0.879 107 E CA -0.513 55.673 56.400 -0.357 0.000 0.756 107 E CB 2.173 31.700 29.700 -0.289 0.000 1.152 107 E HN 0.535 nan 8.360 nan 0.000 0.416 108 L N 3.899 124.994 121.223 -0.213 0.000 2.439 108 L HA 0.228 4.568 4.340 0.000 0.000 0.261 108 L C -1.363 175.472 176.870 -0.058 0.000 1.153 108 L CA -1.738 53.038 54.840 -0.106 0.000 0.808 108 L CB 0.228 42.260 42.059 -0.044 0.000 1.126 108 L HN 0.322 nan 8.230 nan 0.000 0.460 109 P HA -0.321 nan 4.420 nan 0.000 0.219 109 P C 0.969 178.258 177.300 -0.019 0.000 1.159 109 P CA 2.144 65.239 63.100 -0.009 0.000 0.944 109 P CB 0.121 31.828 31.700 0.012 0.000 0.792 110 A N -1.486 121.328 122.820 -0.010 0.000 1.889 110 A HA 0.184 4.504 4.320 0.000 0.000 0.209 110 A C 2.155 179.729 177.584 -0.016 0.000 1.315 110 A CA 2.098 54.129 52.037 -0.009 0.000 0.611 110 A CB -1.354 17.648 19.000 0.002 0.000 0.950 110 A HN 0.331 nan 8.150 nan 0.000 0.477 111 G N -2.291 106.501 108.800 -0.013 0.000 3.430 111 G HA2 0.193 4.153 3.960 0.000 0.000 0.222 111 G HA3 0.193 4.153 3.960 0.000 0.000 0.222 111 G C 0.189 175.073 174.900 -0.026 0.000 1.102 111 G CA -0.220 44.866 45.100 -0.023 0.000 0.927 111 G HN 0.234 nan 8.290 nan 0.000 0.597 112 K N 2.187 122.583 120.400 -0.007 0.000 2.466 112 K HA 0.209 4.529 4.320 0.000 0.000 0.278 112 K C -0.491 176.079 176.600 -0.050 0.000 1.048 112 K CA 0.789 57.089 56.287 0.021 0.000 1.088 112 K CB 0.257 32.802 32.500 0.076 0.000 0.884 112 K HN 0.185 nan 8.250 nan 0.000 0.478 113 T N 4.181 118.718 114.554 -0.029 0.000 2.900 113 T HA 0.734 5.084 4.350 0.000 0.000 0.295 113 T C -0.757 173.938 174.700 -0.008 0.000 1.044 113 T CA -0.690 61.314 62.100 -0.160 0.000 0.995 113 T CB 0.832 69.618 68.868 -0.137 0.000 1.072 113 T HN 0.475 nan 8.240 nan 0.000 0.473 114 F N -0.409 119.486 119.950 -0.093 0.000 2.769 114 F HA 0.647 5.174 4.527 0.000 0.000 0.313 114 F C -2.487 173.252 175.800 -0.101 0.000 1.146 114 F CA -1.677 56.276 58.000 -0.078 0.000 0.934 114 F CB 0.535 39.504 39.000 -0.053 0.000 1.283 114 F HN 0.421 nan 8.300 nan 0.000 0.443 115 L N 2.631 124.012 121.223 0.263 0.000 2.325 115 L HA 0.686 5.026 4.340 0.000 0.000 0.279 115 L C -0.937 176.098 176.870 0.275 0.000 1.054 115 L CA -1.119 53.815 54.840 0.156 0.000 0.804 115 L CB 1.583 43.705 42.059 0.105 0.000 1.200 115 L HN 0.693 nan 8.230 nan 0.000 0.436 116 L N 2.130 123.482 121.223 0.216 0.000 2.362 116 L HA 0.636 4.976 4.340 0.000 0.000 0.275 116 L C -0.420 176.563 176.870 0.190 0.000 0.998 116 L CA 0.207 55.179 54.840 0.220 0.000 0.820 116 L CB 2.024 44.241 42.059 0.264 0.000 1.270 116 L HN 0.589 nan 8.230 nan 0.000 0.415 117 T N 2.721 117.362 114.554 0.145 0.000 2.881 117 T HA 0.540 4.890 4.350 0.000 0.000 0.290 117 T C -1.220 173.553 174.700 0.123 0.000 1.000 117 T CA -0.179 62.010 62.100 0.149 0.000 0.978 117 T CB 0.497 69.431 68.868 0.110 0.000 0.997 117 T HN 0.744 nan 8.240 nan 0.000 0.443 118 D N 2.604 123.099 120.400 0.159 0.000 3.335 118 D HA -0.123 4.517 4.640 0.000 0.000 0.254 118 D C 0.478 176.807 176.300 0.049 0.000 1.055 118 D CA 0.910 54.976 54.000 0.111 0.000 0.971 118 D CB -1.508 39.337 40.800 0.075 0.000 0.990 118 D HN 0.769 nan 8.370 nan 0.000 0.423 119 C N 0.280 119.580 119.300 0.000 0.000 2.741 119 C HA 0.932 5.392 4.460 0.000 0.000 0.267 119 C C 1.428 176.289 174.990 -0.215 0.000 1.549 119 C CA 0.209 59.175 59.018 -0.086 0.000 1.772 119 C CB -0.291 27.411 27.740 -0.063 0.000 2.962 119 C HN 0.591 nan 8.230 nan 0.000 0.514 120 A N -0.169 122.543 122.820 -0.181 0.000 2.004 120 A HA 0.336 4.656 4.320 0.000 0.000 0.175 120 A C 1.587 179.129 177.584 -0.070 0.000 1.902 120 A CA 0.276 52.196 52.037 -0.194 0.000 1.457 120 A CB -0.186 18.581 19.000 -0.388 0.000 1.593 120 A HN 0.221 nan 8.150 nan 0.000 0.363 121 M N 0.699 120.296 119.600 -0.005 0.000 2.530 121 M HA 0.249 4.730 4.480 0.000 0.000 0.245 121 M C -0.266 176.038 176.300 0.005 0.000 1.198 121 M CA 0.846 56.157 55.300 0.019 0.000 1.225 121 M CB -1.248 31.387 32.600 0.059 0.000 1.232 121 M HN 0.249 nan 8.290 nan 0.000 0.494 122 N N 2.100 120.808 118.700 0.014 0.000 2.415 122 N HA 0.206 4.946 4.740 0.000 0.000 0.246 122 N C 1.026 176.534 175.510 -0.003 0.000 1.078 122 N CA 0.017 53.071 53.050 0.006 0.000 0.942 122 N CB 1.751 40.247 38.487 0.015 0.000 1.140 122 N HN 0.271 nan 8.380 nan 0.000 0.501 123 I N 1.242 121.805 120.570 -0.011 0.000 2.091 123 I HA -0.256 3.914 4.170 0.000 0.000 0.239 123 I C 1.118 177.228 176.117 -0.012 0.000 1.061 123 I CA 1.420 62.711 61.300 -0.016 0.000 1.317 123 I CB 0.012 38.001 38.000 -0.019 0.000 1.031 123 I HN 0.472 nan 8.210 nan 0.000 0.401 124 A N 0.451 123.265 122.820 -0.009 0.000 3.409 124 A HA 0.493 4.813 4.320 0.000 0.000 0.282 124 A C -2.389 175.193 177.584 -0.004 0.000 1.064 124 A CA -0.984 51.049 52.037 -0.007 0.000 0.889 124 A CB -0.500 18.494 19.000 -0.010 0.000 1.251 124 A HN 0.014 nan 8.150 nan 0.000 0.538 125 P HA 0.078 nan 4.420 nan 0.000 0.263 125 P C 0.885 178.185 177.300 -0.001 0.000 1.168 125 P CA 0.894 63.995 63.100 0.002 0.000 0.759 125 P CB 0.589 32.293 31.700 0.008 0.000 0.782 126 T N -0.923 113.629 114.554 -0.003 0.000 2.814 126 T HA 0.118 4.468 4.350 0.000 0.000 0.284 126 T C 1.197 175.892 174.700 -0.008 0.000 0.998 126 T CA -0.467 61.630 62.100 -0.005 0.000 0.935 126 T CB 0.575 69.438 68.868 -0.008 0.000 1.167 126 T HN 0.475 nan 8.240 nan 0.000 0.545 127 Q N -0.028 119.765 119.800 -0.011 0.000 2.135 127 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 127 Q C 2.336 178.306 176.000 -0.051 0.000 0.981 127 Q CA 1.648 57.438 55.803 -0.021 0.000 0.856 127 Q CB -0.770 27.955 28.738 -0.021 0.000 0.902 127 Q HN 0.853 nan 8.270 nan 0.000 0.425 128 A N -0.042 122.748 122.820 -0.051 0.000 1.898 128 A HA -0.149 4.171 4.320 0.000 0.000 0.216 128 A C 2.221 179.778 177.584 -0.044 0.000 1.181 128 A CA 1.831 53.828 52.037 -0.067 0.000 0.620 128 A CB -0.921 18.051 19.000 -0.045 0.000 0.819 128 A HN 0.497 nan 8.150 nan 0.000 0.442 129 T N 0.378 114.920 114.554 -0.020 0.000 2.777 129 T HA -0.085 4.265 4.350 0.000 0.000 0.266 129 T C 1.833 176.539 174.700 0.010 0.000 1.040 129 T CA 1.193 63.291 62.100 -0.003 0.000 1.141 129 T CB -0.278 68.590 68.868 0.001 0.000 0.868 129 T HN 0.230 nan 8.240 nan 0.000 0.444 130 L N 0.985 122.215 121.223 0.011 0.000 2.046 130 L HA -0.001 4.339 4.340 0.000 0.000 0.208 130 L C 2.283 179.191 176.870 0.063 0.000 1.077 130 L CA 1.622 56.480 54.840 0.031 0.000 0.747 130 L CB -0.971 41.105 42.059 0.028 0.000 0.896 130 L HN 0.333 nan 8.230 nan 0.000 0.432 131 I N -0.255 120.340 120.570 0.043 0.000 2.208 131 I HA -0.301 3.869 4.170 0.000 0.000 0.245 131 I C 2.423 178.623 176.117 0.139 0.000 1.097 131 I CA 1.151 62.506 61.300 0.091 0.000 1.363 131 I CB -0.196 37.669 38.000 -0.226 0.000 1.051 131 I HN 0.264 nan 8.210 nan 0.000 0.413 132 E N 0.596 120.830 120.200 0.057 0.000 2.152 132 E HA -0.114 4.236 4.350 0.000 0.000 0.192 132 E C 2.236 178.874 176.600 0.064 0.000 0.983 132 E CA 1.013 57.450 56.400 0.061 0.000 0.818 132 E CB -0.155 29.563 29.700 0.030 0.000 0.758 132 E HN 0.539 nan 8.360 nan 0.000 0.467 133 I N 0.371 120.973 120.570 0.054 0.000 2.286 133 I HA -0.237 3.933 4.170 0.000 0.000 0.248 133 I C 2.299 178.438 176.117 0.037 0.000 1.115 133 I CA 0.649 61.975 61.300 0.045 0.000 1.392 133 I CB -0.185 37.840 38.000 0.040 0.000 1.065 133 I HN -0.060 nan 8.210 nan 0.000 0.418 134 V N 0.578 120.515 119.914 0.037 0.000 2.270 134 V HA -0.230 3.890 4.120 0.000 0.000 0.245 134 V C 2.502 178.585 176.094 -0.018 0.000 1.043 134 V CA 1.711 63.989 62.300 -0.037 0.000 1.014 134 V CB -0.650 31.086 31.823 -0.146 0.000 0.645 134 V HN 0.384 nan 8.190 nan 0.000 0.447 135 E N 0.552 120.799 120.200 0.079 0.000 2.049 135 E HA -0.250 4.100 4.350 0.000 0.000 0.198 135 E C 2.078 178.705 176.600 0.046 0.000 1.007 135 E CA 1.648 58.104 56.400 0.093 0.000 0.809 135 E CB -0.659 29.128 29.700 0.145 0.000 0.749 135 E HN 0.574 nan 8.360 nan 0.000 0.450 136 N N 0.874 119.598 118.700 0.040 0.000 2.069 136 N HA -0.153 4.587 4.740 0.000 0.000 0.191 136 N C 1.714 177.234 175.510 0.016 0.000 1.031 136 N CA 1.837 54.901 53.050 0.024 0.000 0.852 136 N CB -0.526 37.975 38.487 0.023 0.000 1.018 136 N HN 0.224 nan 8.380 nan 0.000 0.423 137 A N 0.726 123.557 122.820 0.019 0.000 1.969 137 A HA -0.128 4.192 4.320 0.000 0.000 0.218 137 A C 2.095 179.683 177.584 0.006 0.000 1.169 137 A CA 1.337 53.389 52.037 0.024 0.000 0.635 137 A CB -0.440 18.577 19.000 0.028 0.000 0.810 137 A HN 0.292 nan 8.150 nan 0.000 0.445 138 K N 0.056 120.446 120.400 -0.017 0.000 2.097 138 K HA -0.176 4.144 4.320 0.000 0.000 0.206 138 K C 1.746 178.342 176.600 -0.006 0.000 1.049 138 K CA 1.644 57.913 56.287 -0.030 0.000 0.933 138 K CB -0.167 32.303 32.500 -0.051 0.000 0.717 138 K HN 0.644 nan 8.250 nan 0.000 0.442 139 E N 0.173 120.377 120.200 0.006 0.000 2.072 139 E HA -0.130 4.220 4.350 0.000 0.000 0.191 139 E C 2.040 178.638 176.600 -0.003 0.000 0.985 139 E CA 1.095 57.500 56.400 0.008 0.000 0.801 139 E CB 0.063 29.770 29.700 0.012 0.000 0.750 139 E HN 0.076 nan 8.360 nan 0.000 0.452 140 V N 1.676 121.586 119.914 -0.005 0.000 2.287 140 V HA -0.300 3.820 4.120 0.000 0.000 0.248 140 V C 2.383 178.481 176.094 0.006 0.000 1.053 140 V CA 1.983 64.275 62.300 -0.013 0.000 1.027 140 V CB -0.746 31.082 31.823 0.009 0.000 0.646 140 V HN 0.324 nan 8.190 nan 0.000 0.447 141 A N -0.920 121.910 122.820 0.017 0.000 1.902 141 A HA -0.287 4.033 4.320 0.000 0.000 0.217 141 A C 2.176 179.745 177.584 -0.025 0.000 1.181 141 A CA 1.963 54.004 52.037 0.007 0.000 0.623 141 A CB -0.503 18.500 19.000 0.004 0.000 0.818 141 A HN 0.632 nan 8.150 nan 0.000 0.443 142 Q N -0.715 119.070 119.800 -0.025 0.000 2.084 142 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 142 Q C 2.156 178.130 176.000 -0.043 0.000 0.978 142 Q CA 1.719 57.495 55.803 -0.045 0.000 0.844 142 Q CB -0.202 28.534 28.738 -0.004 0.000 0.898 142 Q HN 0.706 nan 8.270 nan 0.000 0.426 143 K N 0.431 120.823 120.400 -0.013 0.000 2.283 143 K HA -0.131 4.189 4.320 0.000 0.000 0.202 143 K C 1.394 178.000 176.600 0.011 0.000 1.048 143 K CA 0.544 56.835 56.287 0.007 0.000 0.948 143 K CB 0.168 32.666 32.500 -0.003 0.000 0.742 143 K HN 0.083 nan 8.250 nan 0.000 0.458 144 L N -0.375 120.836 121.223 -0.019 0.000 2.591 144 L HA 0.162 4.502 4.340 0.000 0.000 0.228 144 L C 1.161 177.999 176.870 -0.053 0.000 1.133 144 L CA 1.345 56.159 54.840 -0.043 0.000 0.880 144 L CB 0.660 42.696 42.059 -0.039 0.000 1.033 144 L HN 0.482 nan 8.230 nan 0.000 0.450 145 G N -1.176 107.583 108.800 -0.069 0.000 2.211 145 G HA2 -0.214 3.746 3.960 0.000 0.000 0.201 145 G HA3 -0.214 3.746 3.960 0.000 0.000 0.201 145 G C 0.160 174.918 174.900 -0.236 0.000 0.997 145 G CA -0.096 44.934 45.100 -0.117 0.000 0.652 145 G HN 0.132 nan 8.290 nan 0.000 0.500 146 L N 2.031 123.153 121.223 -0.168 0.000 2.281 146 L HA 0.566 4.906 4.340 0.000 0.000 0.285 146 L C 1.727 178.505 176.870 -0.154 0.000 1.074 146 L CA -0.850 53.921 54.840 -0.115 0.000 0.817 146 L CB 0.618 42.660 42.059 -0.030 0.000 1.168 146 L HN 0.210 nan 8.230 nan 0.000 0.434 147 H N 1.741 120.857 119.070 0.076 0.000 2.370 147 H HA -0.001 4.555 4.556 0.000 0.000 0.304 147 H C 0.168 175.571 175.328 0.124 0.000 1.055 147 H CA 0.850 56.954 56.048 0.093 0.000 1.373 147 H CB 0.396 30.216 29.762 0.098 0.000 1.423 147 H HN 0.554 nan 8.280 nan 0.000 0.533 148 H N 1.733 120.895 119.070 0.154 0.000 2.340 148 H HA 0.215 4.771 4.556 0.000 0.000 0.233 148 H C -2.364 172.998 175.328 0.058 0.000 1.435 148 H CA -2.039 54.063 56.048 0.091 0.000 1.389 148 H CB 0.350 30.160 29.762 0.080 0.000 1.491 148 H HN 0.130 nan 8.280 nan 0.000 0.518 149 P HA 0.068 nan 4.420 nan 0.000 0.271 149 P C -0.708 176.515 177.300 -0.129 0.000 1.216 149 P CA -0.248 62.807 63.100 -0.076 0.000 0.776 149 P CB 1.432 33.096 31.700 -0.060 0.000 0.881 150 K N 3.241 123.613 120.400 -0.047 0.000 2.276 150 K HA 0.435 4.755 4.320 0.000 0.000 0.285 150 K C 0.003 176.578 176.600 -0.043 0.000 1.062 150 K CA -0.437 55.831 56.287 -0.033 0.000 0.918 150 K CB 0.641 33.153 32.500 0.019 0.000 1.055 150 K HN 0.466 nan 8.250 nan 0.000 0.477 151 I N 2.758 123.292 120.570 -0.060 0.000 2.390 151 I HA 0.237 4.407 4.170 0.000 0.000 0.283 151 I C -0.229 175.868 176.117 -0.034 0.000 1.016 151 I CA -0.722 60.534 61.300 -0.074 0.000 1.151 151 I CB 1.688 39.597 38.000 -0.151 0.000 1.293 151 I HN 0.573 nan 8.210 nan 0.000 0.458 152 A N 7.906 130.706 122.820 -0.033 0.000 2.274 152 A HA 0.692 5.012 4.320 0.000 0.000 0.309 152 A C -0.327 177.225 177.584 -0.052 0.000 1.226 152 A CA -0.456 51.570 52.037 -0.018 0.000 0.853 152 A CB 0.417 19.396 19.000 -0.036 0.000 1.146 152 A HN 0.742 nan 8.150 nan 0.000 0.518 153 L N 4.205 125.391 121.223 -0.062 0.000 2.282 153 L HA 0.257 4.597 4.340 0.000 0.000 0.287 153 L C -0.303 176.519 176.870 -0.081 0.000 1.075 153 L CA -0.186 54.611 54.840 -0.072 0.000 0.839 153 L CB 0.270 42.279 42.059 -0.083 0.000 1.219 153 L HN 0.596 nan 8.230 nan 0.000 0.434 154 L N 2.619 123.802 121.223 -0.066 0.000 2.416 154 L HA 0.287 4.627 4.340 0.000 0.000 0.272 154 L C 0.549 177.384 176.870 -0.058 0.000 1.161 154 L CA 0.533 55.333 54.840 -0.067 0.000 0.845 154 L CB 1.305 43.326 42.059 -0.062 0.000 1.119 154 L HN 0.634 nan 8.230 nan 0.000 0.464 155 S N 0.782 116.445 115.700 -0.062 0.000 2.596 155 S HA 0.578 5.048 4.470 0.000 0.000 0.270 155 S C 0.495 175.060 174.600 -0.057 0.000 1.155 155 S CA 0.098 58.264 58.200 -0.056 0.000 0.827 155 S CB 1.679 64.843 63.200 -0.059 0.000 1.130 155 S HN 0.648 nan 8.310 nan 0.000 0.467 156 A N 1.772 124.559 122.820 -0.054 0.000 1.877 156 A HA 0.441 4.761 4.320 0.000 0.000 0.216 156 A C 1.178 178.730 177.584 -0.054 0.000 1.186 156 A CA 1.660 53.666 52.037 -0.051 0.000 0.620 156 A CB -1.110 17.861 19.000 -0.049 0.000 0.822 156 A HN 1.335 nan 8.150 nan 0.000 0.443 157 A N -0.929 121.857 122.820 -0.057 0.000 2.282 157 A HA 0.588 4.908 4.320 0.000 0.000 0.319 157 A C 0.527 178.090 177.584 -0.035 0.000 1.121 157 A CA 0.019 52.028 52.037 -0.047 0.000 0.836 157 A CB 0.638 19.605 19.000 -0.055 0.000 1.146 157 A HN 0.341 nan 8.150 nan 0.000 0.494 158 E N 0.797 120.986 120.200 -0.018 0.000 2.099 158 E HA 0.014 4.364 4.350 0.000 0.000 0.191 158 E C 0.022 176.677 176.600 0.092 0.000 0.962 158 E CA 0.424 56.825 56.400 0.001 0.000 0.826 158 E CB -0.058 29.620 29.700 -0.037 0.000 0.788 158 E HN 0.609 nan 8.360 nan 0.000 0.461 159 N N 1.119 119.877 118.700 0.096 0.000 2.529 159 N HA 0.082 4.822 4.740 0.000 0.000 0.278 159 N C -0.639 174.955 175.510 0.139 0.000 1.146 159 N CA -0.397 52.740 53.050 0.146 0.000 0.980 159 N CB 0.524 39.081 38.487 0.117 0.000 1.124 159 N HN -0.020 nan 8.380 nan 0.000 0.458 160 F N 2.144 122.117 119.950 0.039 0.000 2.623 160 F HA -0.064 4.463 4.527 0.000 0.000 0.386 160 F C 0.604 176.410 175.800 0.009 0.000 1.068 160 F CA 0.445 58.455 58.000 0.016 0.000 1.265 160 F CB 0.104 39.117 39.000 0.023 0.000 1.026 160 F HN 0.340 nan 8.300 nan 0.000 0.568 161 N N 8.198 126.435 118.700 -0.771 0.000 2.609 161 N HA 0.260 5.000 4.740 0.000 0.000 0.268 161 N C -2.181 172.842 175.510 -0.812 0.000 1.106 161 N CA -1.909 50.797 53.050 -0.573 0.000 0.823 161 N CB 1.626 39.945 38.487 -0.279 0.000 1.263 161 N HN 0.254 nan 8.380 nan 0.000 0.533 162 P HA -0.116 nan 4.420 nan 0.000 0.226 162 P C 0.746 177.911 177.300 -0.225 0.000 1.146 162 P CA 0.851 63.664 63.100 -0.479 0.000 0.773 162 P CB 0.571 32.206 31.700 -0.108 0.000 0.772 163 K N -1.023 119.254 120.400 -0.206 0.000 2.426 163 K HA 0.110 4.430 4.320 0.000 0.000 0.193 163 K C 0.701 177.230 176.600 -0.118 0.000 1.028 163 K CA -0.088 56.127 56.287 -0.120 0.000 1.047 163 K CB -0.120 32.324 32.500 -0.094 0.000 0.821 163 K HN 0.130 nan 8.250 nan 0.000 0.513 164 M N 0.796 120.296 119.600 -0.168 0.000 2.101 164 M HA 0.233 4.713 4.480 0.000 0.000 0.340 164 M C -2.267 173.968 176.300 -0.109 0.000 1.057 164 M CA -2.451 52.771 55.300 -0.130 0.000 0.984 164 M CB 1.811 34.326 32.600 -0.143 0.000 1.560 164 M HN -0.191 nan 8.290 nan 0.000 0.435 165 P HA -0.177 nan 4.420 nan 0.000 0.215 165 P C 1.149 178.432 177.300 -0.028 0.000 1.157 165 P CA 1.753 64.831 63.100 -0.036 0.000 0.874 165 P CB 0.073 31.757 31.700 -0.028 0.000 0.790 166 S N -1.709 113.968 115.700 -0.037 0.000 2.402 166 S HA -0.128 4.342 4.470 0.000 0.000 0.229 166 S C 2.211 176.793 174.600 -0.030 0.000 1.021 166 S CA 1.436 59.618 58.200 -0.030 0.000 0.974 166 S CB -1.437 61.741 63.200 -0.036 0.000 0.800 166 S HN 0.064 nan 8.310 nan 0.000 0.484 167 S N 0.969 116.634 115.700 -0.058 0.000 2.355 167 S HA -0.053 4.417 4.470 0.000 0.000 0.222 167 S C 1.863 176.504 174.600 0.069 0.000 1.031 167 S CA 1.389 59.556 58.200 -0.054 0.000 0.993 167 S CB -0.683 62.390 63.200 -0.211 0.000 0.859 167 S HN 0.448 nan 8.310 nan 0.000 0.453 168 V N 2.270 122.221 119.914 0.061 0.000 2.343 168 V HA -0.112 4.008 4.120 0.000 0.000 0.247 168 V C 2.431 178.600 176.094 0.125 0.000 1.051 168 V CA 1.715 64.135 62.300 0.200 0.000 1.036 168 V CB -0.784 31.111 31.823 0.120 0.000 0.654 168 V HN 0.490 nan 8.190 nan 0.000 0.451 169 L N 1.168 122.427 121.223 0.059 0.000 2.017 169 L HA -0.074 4.266 4.340 0.000 0.000 0.208 169 L C 2.474 179.365 176.870 0.036 0.000 1.073 169 L CA 2.368 57.231 54.840 0.038 0.000 0.745 169 L CB -1.171 40.898 42.059 0.016 0.000 0.894 169 L HN 0.213 nan 8.230 nan 0.000 0.432 170 A N -0.327 122.505 122.820 0.020 0.000 1.883 170 A HA -0.310 4.010 4.320 0.000 0.000 0.217 170 A C 2.490 180.061 177.584 -0.023 0.000 1.186 170 A CA 2.223 54.248 52.037 -0.020 0.000 0.624 170 A CB -0.748 18.211 19.000 -0.068 0.000 0.822 170 A HN 0.546 nan 8.150 nan 0.000 0.444 171 K N -0.217 120.197 120.400 0.022 0.000 2.097 171 K HA -0.201 4.119 4.320 0.000 0.000 0.206 171 K C 1.875 178.484 176.600 0.015 0.000 1.049 171 K CA 1.750 58.035 56.287 -0.004 0.000 0.933 171 K CB -0.178 32.328 32.500 0.011 0.000 0.717 171 K HN 0.669 nan 8.250 nan 0.000 0.442 172 E N -0.007 120.219 120.200 0.043 0.000 2.072 172 E HA -0.132 4.218 4.350 0.000 0.000 0.190 172 E C 1.979 178.628 176.600 0.082 0.000 0.982 172 E CA 1.261 57.690 56.400 0.049 0.000 0.803 172 E CB 0.090 29.816 29.700 0.043 0.000 0.755 172 E HN 0.083 nan 8.360 nan 0.000 0.453 173 V N 1.359 121.329 119.914 0.094 0.000 2.515 173 V HA -0.228 3.892 4.120 0.000 0.000 0.250 173 V C 2.234 178.508 176.094 0.299 0.000 1.058 173 V CA 1.977 64.383 62.300 0.177 0.000 1.064 173 V CB -0.691 31.230 31.823 0.163 0.000 0.675 173 V HN 0.326 nan 8.190 nan 0.000 0.461 174 T N 0.630 115.290 114.554 0.177 0.000 2.674 174 T HA -0.158 4.192 4.350 0.000 0.000 0.265 174 T C 2.142 176.963 174.700 0.202 0.000 1.039 174 T CA 1.684 63.896 62.100 0.186 0.000 1.150 174 T CB -0.473 68.423 68.868 0.047 0.000 0.864 174 T HN 0.570 nan 8.240 nan 0.000 0.427 175 A N 1.086 123.981 122.820 0.125 0.000 1.917 175 A HA -0.235 4.085 4.320 0.000 0.000 0.219 175 A C 1.998 179.621 177.584 0.065 0.000 1.182 175 A CA 2.472 54.558 52.037 0.082 0.000 0.633 175 A CB -1.056 17.970 19.000 0.043 0.000 0.819 175 A HN 0.740 nan 8.150 nan 0.000 0.448 176 H N -1.974 117.085 119.070 -0.018 0.000 2.387 176 H HA -0.084 4.472 4.556 0.000 0.000 0.299 176 H C 1.253 176.437 175.328 -0.239 0.000 1.090 176 H CA 2.042 57.992 56.048 -0.164 0.000 1.332 176 H CB -0.238 29.351 29.762 -0.288 0.000 1.386 176 H HN 0.484 nan 8.280 nan 0.000 0.516 177 F N -0.589 119.421 119.950 0.101 0.000 2.765 177 F HA 0.103 4.630 4.527 0.000 0.000 0.302 177 F C 1.841 177.659 175.800 0.031 0.000 1.111 177 F CA 0.070 58.108 58.000 0.063 0.000 1.359 177 F CB -0.029 39.048 39.000 0.129 0.000 1.097 177 F HN 0.214 nan 8.300 nan 0.000 0.577 178 N N 0.538 119.330 118.700 0.154 0.000 2.585 178 N HA -0.149 4.591 4.740 0.000 0.000 0.188 178 N C 1.025 176.576 175.510 0.069 0.000 1.102 178 N CA 1.154 54.274 53.050 0.118 0.000 0.920 178 N CB -0.125 38.414 38.487 0.086 0.000 0.963 178 N HN 0.149 nan 8.380 nan 0.000 0.447 179 D N -0.643 119.771 120.400 0.025 0.000 2.232 179 D HA -0.047 4.593 4.640 0.000 0.000 0.220 179 D C 0.541 176.869 176.300 0.046 0.000 0.982 179 D CA 0.613 54.614 54.000 0.002 0.000 0.892 179 D CB -0.725 40.032 40.800 -0.071 0.000 1.040 179 D HN 0.445 nan 8.370 nan 0.000 0.463 180 Q N 0.557 120.400 119.800 0.071 0.000 2.539 180 Q HA 0.050 4.390 4.340 0.000 0.000 0.268 180 Q C 0.246 176.332 176.000 0.145 0.000 1.109 180 Q CA 0.559 56.430 55.803 0.113 0.000 0.968 180 Q CB 0.323 29.161 28.738 0.166 0.000 1.309 180 Q HN -0.005 nan 8.270 nan 0.000 0.497 181 Q N 0.095 119.984 119.800 0.150 0.000 2.139 181 Q HA 0.108 4.448 4.340 0.000 0.000 0.219 181 Q C 0.305 176.480 176.000 0.292 0.000 0.805 181 Q CA 0.092 56.015 55.803 0.201 0.000 1.024 181 Q CB 0.747 29.556 28.738 0.119 0.000 1.163 181 Q HN 0.857 nan 8.270 nan 0.000 0.485 182 E N 0.602 120.926 120.200 0.206 0.000 2.208 182 E HA 0.072 4.422 4.350 0.000 0.000 0.193 182 E C 0.360 176.967 176.600 0.012 0.000 0.988 182 E CA 0.644 57.149 56.400 0.175 0.000 0.828 182 E CB 0.478 30.249 29.700 0.119 0.000 0.763 182 E HN 0.189 nan 8.360 nan 0.000 0.478 183 A N -0.018 122.700 122.820 -0.170 0.000 2.610 183 A HA 0.454 4.774 4.320 0.000 0.000 0.291 183 A C -0.972 176.384 177.584 -0.379 0.000 1.086 183 A CA -0.729 50.935 52.037 -0.622 0.000 0.677 183 A CB 1.752 20.552 19.000 -0.334 0.000 1.278 183 A HN -0.067 nan 8.150 nan 0.000 0.414 184 T N 1.522 115.860 114.554 -0.361 0.000 2.781 184 T HA 0.519 4.869 4.350 0.000 0.000 0.305 184 T C -0.634 174.047 174.700 -0.032 0.000 1.001 184 T CA -0.138 61.940 62.100 -0.037 0.000 0.950 184 T CB 0.402 69.318 68.868 0.080 0.000 0.955 184 T HN 0.598 nan 8.240 nan 0.000 0.471 185 V N 5.271 125.190 119.914 0.008 0.000 2.384 185 V HA 0.669 4.789 4.120 0.000 0.000 0.287 185 V C -0.656 175.546 176.094 0.181 0.000 1.020 185 V CA -0.858 61.438 62.300 -0.008 0.000 0.850 185 V CB 0.873 32.580 31.823 -0.195 0.000 0.987 185 V HN 0.805 nan 8.190 nan 0.000 0.436 186 F N 3.023 122.977 119.950 0.006 0.000 2.608 186 F HA 0.899 5.426 4.527 0.000 0.000 0.309 186 F C 0.078 175.902 175.800 0.039 0.000 1.103 186 F CA -0.066 57.961 58.000 0.045 0.000 0.954 186 F CB 2.286 41.323 39.000 0.062 0.000 1.267 186 F HN 0.724 nan 8.300 nan 0.000 0.444 187 G N 3.542 111.674 108.800 -1.113 0.000 2.523 187 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 187 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 187 G C -3.513 170.911 174.900 -0.794 0.000 1.450 187 G CA -1.315 43.338 45.100 -0.744 0.000 0.790 187 G HN 0.355 nan 8.290 nan 0.000 0.496 188 P HA 0.504 nan 4.420 nan 0.000 0.271 188 P C -0.578 176.637 177.300 -0.142 0.000 1.216 188 P CA -0.200 62.794 63.100 -0.176 0.000 0.776 188 P CB 1.013 32.690 31.700 -0.038 0.000 0.881 189 L N 1.515 122.676 121.223 -0.103 0.000 2.445 189 L HA 0.389 4.729 4.340 0.000 0.000 0.262 189 L C 0.076 176.890 176.870 -0.092 0.000 0.974 189 L CA -0.782 54.014 54.840 -0.073 0.000 0.822 189 L CB 2.418 44.464 42.059 -0.022 0.000 1.339 189 L HN 0.387 nan 8.230 nan 0.000 0.409 190 S N 1.477 117.107 115.700 -0.116 0.000 2.610 190 S HA 0.243 4.713 4.470 0.000 0.000 0.273 190 S C 0.773 175.309 174.600 -0.107 0.000 1.274 190 S CA -0.722 57.417 58.200 -0.101 0.000 1.023 190 S CB 1.814 64.953 63.200 -0.102 0.000 0.962 190 S HN 0.606 nan 8.310 nan 0.000 0.523 191 L N 1.556 122.724 121.223 -0.090 0.000 2.021 191 L HA -0.190 4.150 4.340 0.000 0.000 0.215 191 L C 2.116 178.929 176.870 -0.096 0.000 1.074 191 L CA 2.704 57.485 54.840 -0.098 0.000 0.760 191 L CB -1.063 40.954 42.059 -0.070 0.000 0.889 191 L HN 0.954 nan 8.230 nan 0.000 0.433 192 D N -0.706 119.650 120.400 -0.074 0.000 2.097 192 D HA -0.257 4.383 4.640 0.000 0.000 0.195 192 D C 2.156 178.411 176.300 -0.074 0.000 0.989 192 D CA 1.815 55.781 54.000 -0.056 0.000 0.827 192 D CB -0.955 39.824 40.800 -0.036 0.000 0.966 192 D HN 0.465 nan 8.370 nan 0.000 0.456 193 L N -0.009 121.142 121.223 -0.120 0.000 2.353 193 L HA 0.004 4.344 4.340 0.000 0.000 0.220 193 L C 2.534 179.324 176.870 -0.132 0.000 1.133 193 L CA 0.927 55.662 54.840 -0.174 0.000 0.798 193 L CB -0.314 41.518 42.059 -0.379 0.000 0.922 193 L HN 0.120 nan 8.230 nan 0.000 0.445 194 A N -0.521 122.228 122.820 -0.118 0.000 1.984 194 A HA -0.072 4.248 4.320 0.000 0.000 0.214 194 A C 2.176 179.693 177.584 -0.112 0.000 1.173 194 A CA 1.520 53.493 52.037 -0.106 0.000 0.673 194 A CB -0.302 18.616 19.000 -0.136 0.000 0.830 194 A HN 0.429 nan 8.150 nan 0.000 0.453 195 T N -4.670 109.817 114.554 -0.113 0.000 3.003 195 T HA 0.305 4.655 4.350 0.000 0.000 0.261 195 T C 0.450 175.143 174.700 -0.011 0.000 1.003 195 T CA 0.590 62.637 62.100 -0.088 0.000 0.917 195 T CB 0.060 68.845 68.868 -0.140 0.000 1.084 195 T HN 0.207 nan 8.240 nan 0.000 0.522 196 S N 0.890 116.586 115.700 -0.007 0.000 2.667 196 S HA 0.321 4.791 4.470 0.000 0.000 0.304 196 S C 0.799 175.418 174.600 0.032 0.000 1.135 196 S CA -0.616 57.596 58.200 0.020 0.000 1.125 196 S CB 0.957 64.171 63.200 0.024 0.000 0.996 196 S HN 0.356 nan 8.310 nan 0.000 0.474 197 E N 2.566 122.789 120.200 0.039 0.000 2.130 197 E HA -0.245 4.105 4.350 0.000 0.000 0.196 197 E C 1.606 178.241 176.600 0.057 0.000 0.998 197 E CA 1.509 57.938 56.400 0.048 0.000 0.806 197 E CB 0.047 29.773 29.700 0.043 0.000 0.738 197 E HN 0.894 nan 8.360 nan 0.000 0.459 198 E N 0.861 121.092 120.200 0.052 0.000 2.051 198 E HA -0.193 4.157 4.350 0.000 0.000 0.192 198 E C 2.045 178.705 176.600 0.101 0.000 0.991 198 E CA 1.138 57.573 56.400 0.058 0.000 0.799 198 E CB -0.098 29.624 29.700 0.038 0.000 0.748 198 E HN 0.216 nan 8.360 nan 0.000 0.449 199 A N 0.507 123.385 122.820 0.097 0.000 1.933 199 A HA -0.134 4.186 4.320 0.000 0.000 0.218 199 A C 2.419 180.065 177.584 0.103 0.000 1.175 199 A CA 1.462 53.570 52.037 0.119 0.000 0.628 199 A CB -0.668 18.366 19.000 0.056 0.000 0.814 199 A HN 0.245 nan 8.150 nan 0.000 0.444 200 V N -0.259 119.708 119.914 0.088 0.000 2.295 200 V HA -0.260 3.860 4.120 0.000 0.000 0.246 200 V C 3.055 179.234 176.094 0.142 0.000 1.049 200 V CA 2.035 64.409 62.300 0.124 0.000 1.024 200 V CB -1.169 30.733 31.823 0.132 0.000 0.648 200 V HN 0.624 nan 8.190 nan 0.000 0.447 201 A N -1.154 121.739 122.820 0.120 0.000 1.898 201 A HA -0.278 4.042 4.320 0.000 0.000 0.216 201 A C 2.165 179.840 177.584 0.152 0.000 1.181 201 A CA 1.977 54.079 52.037 0.109 0.000 0.620 201 A CB -0.994 18.053 19.000 0.078 0.000 0.819 201 A HN 0.746 nan 8.150 nan 0.000 0.442 202 H N -0.369 118.724 119.070 0.038 0.000 2.390 202 H HA -0.073 4.483 4.556 0.000 0.000 0.298 202 H C 1.284 176.636 175.328 0.039 0.000 1.106 202 H CA 1.582 57.648 56.048 0.031 0.000 1.297 202 H CB 0.070 29.846 29.762 0.024 0.000 1.375 202 H HN 0.411 nan 8.280 nan 0.000 0.509 203 K N 0.085 120.530 120.400 0.076 0.000 2.358 203 K HA 0.104 4.424 4.320 0.000 0.000 0.197 203 K C 0.098 176.747 176.600 0.082 0.000 1.025 203 K CA -0.127 56.165 56.287 0.009 0.000 1.104 203 K CB 0.657 33.147 32.500 -0.017 0.000 0.855 203 K HN 0.249 nan 8.250 nan 0.000 0.531 204 R N 0.279 120.840 120.500 0.102 0.000 3.516 204 R HA -0.239 4.101 4.340 0.000 0.000 0.271 204 R C -0.379 175.969 176.300 0.079 0.000 1.098 204 R CA 0.429 56.576 56.100 0.078 0.000 0.732 204 R CB -2.464 27.866 30.300 0.048 0.000 1.152 204 R HN 0.304 nan 8.270 nan 0.000 0.455 205 Y N 0.240 120.546 120.300 0.010 0.000 2.379 205 Y HA 0.300 4.850 4.550 0.000 0.000 0.337 205 Y C 0.211 176.108 175.900 -0.004 0.000 1.238 205 Y CA 0.309 58.412 58.100 0.006 0.000 1.405 205 Y CB 1.373 39.840 38.460 0.012 0.000 1.310 205 Y HN 0.079 nan 8.280 nan 0.000 0.569 206 S N 3.068 118.157 115.700 -1.019 0.000 2.619 206 S HA 0.821 5.291 4.470 0.000 0.000 0.280 206 S C -0.684 173.323 174.600 -0.988 0.000 1.150 206 S CA 0.174 57.964 58.200 -0.684 0.000 0.978 206 S CB 0.782 63.766 63.200 -0.360 0.000 1.041 206 S HN 1.337 nan 8.310 nan 0.000 0.485 207 G N 3.759 112.250 108.800 -0.514 0.000 2.495 207 G HA2 0.479 4.439 3.960 0.000 0.000 0.294 207 G HA3 0.479 4.439 3.960 0.000 0.000 0.294 207 G C -2.785 171.973 174.900 -0.237 0.000 1.397 207 G CA -0.742 44.118 45.100 -0.400 0.000 0.790 207 G HN 0.433 nan 8.290 nan 0.000 0.486 208 P HA 0.146 nan 4.420 nan 0.000 0.220 208 P C 0.253 177.530 177.300 -0.038 0.000 1.148 208 P CA 0.892 63.888 63.100 -0.173 0.000 0.803 208 P CB 0.194 31.770 31.700 -0.205 0.000 0.782 209 I N -0.810 119.767 120.570 0.011 0.000 2.466 209 I HA 0.320 4.490 4.170 0.000 0.000 0.289 209 I C -0.265 175.937 176.117 0.142 0.000 1.026 209 I CA -0.467 60.886 61.300 0.088 0.000 1.078 209 I CB 1.989 40.061 38.000 0.119 0.000 1.249 209 I HN -0.301 nan 8.210 nan 0.000 0.429 210 M N 5.167 124.831 119.600 0.107 0.000 1.960 210 M HA 0.313 4.793 4.480 0.000 0.000 0.271 210 M C 0.709 177.051 176.300 0.070 0.000 0.862 210 M CA -0.338 55.039 55.300 0.130 0.000 0.854 210 M CB 1.616 34.304 32.600 0.147 0.000 1.575 210 M HN 0.922 nan 8.290 nan 0.000 0.375 211 G N 1.567 110.387 108.800 0.032 0.000 2.200 211 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 211 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 211 G C -0.069 174.841 174.900 0.016 0.000 0.993 211 G CA 0.977 46.083 45.100 0.011 0.000 0.701 211 G HN 0.850 nan 8.290 nan 0.000 0.524 212 D N -0.649 119.766 120.400 0.024 0.000 2.804 212 D HA 0.574 5.214 4.640 0.000 0.000 0.308 212 D C 0.809 177.125 176.300 0.026 0.000 1.371 212 D CA 0.267 54.286 54.000 0.033 0.000 0.823 212 D CB -0.092 40.733 40.800 0.043 0.000 1.126 212 D HN 0.761 nan 8.370 nan 0.000 0.467 213 A N 0.254 123.070 122.820 -0.007 0.000 2.407 213 A HA 0.241 4.561 4.320 0.000 0.000 0.248 213 A C 0.797 178.384 177.584 0.005 0.000 1.082 213 A CA -0.190 51.835 52.037 -0.020 0.000 0.785 213 A CB 0.562 19.517 19.000 -0.076 0.000 1.020 213 A HN 0.143 nan 8.150 nan 0.000 0.489 214 D N 0.496 120.909 120.400 0.020 0.000 2.355 214 D HA 0.186 4.826 4.640 0.000 0.000 0.206 214 D C 0.014 176.362 176.300 0.081 0.000 1.010 214 D CA 1.121 55.158 54.000 0.062 0.000 0.875 214 D CB 0.353 41.175 40.800 0.038 0.000 0.966 214 D HN 0.519 nan 8.370 nan 0.000 0.512 215 I N 1.335 121.917 120.570 0.020 0.000 2.569 215 I HA 0.246 4.416 4.170 0.000 0.000 0.290 215 I C -0.931 175.160 176.117 -0.043 0.000 1.088 215 I CA -0.627 60.688 61.300 0.024 0.000 1.047 215 I CB 2.818 40.820 38.000 0.004 0.000 1.237 215 I HN -0.349 nan 8.210 nan 0.000 0.421 216 L N 6.193 127.388 121.223 -0.047 0.000 2.322 216 L HA 0.643 4.983 4.340 0.000 0.000 0.281 216 L C -0.781 176.073 176.870 -0.027 0.000 1.014 216 L CA -1.011 53.768 54.840 -0.102 0.000 0.815 216 L CB 2.008 43.938 42.059 -0.215 0.000 1.247 216 L HN 0.246 nan 8.230 nan 0.000 0.421 217 V N 3.820 123.712 119.914 -0.035 0.000 2.378 217 V HA 0.344 4.464 4.120 0.000 0.000 0.288 217 V C 0.201 176.286 176.094 -0.014 0.000 1.016 217 V CA -0.753 61.541 62.300 -0.011 0.000 0.840 217 V CB 1.878 33.689 31.823 -0.021 0.000 0.994 217 V HN 0.550 nan 8.190 nan 0.000 0.431 218 V N 3.657 123.573 119.914 0.005 0.000 2.997 218 V HA 0.552 4.672 4.120 0.000 0.000 0.311 218 V C -1.798 174.296 176.094 0.000 0.000 1.066 218 V CA -1.445 60.856 62.300 0.001 0.000 1.039 218 V CB 1.175 33.007 31.823 0.015 0.000 1.081 218 V HN 0.620 nan 8.190 nan 0.000 0.467 219 P HA 0.145 nan 4.420 nan 0.000 0.222 219 P C 0.423 177.722 177.300 -0.003 0.000 1.157 219 P CA 1.088 64.185 63.100 -0.006 0.000 0.816 219 P CB 0.096 31.788 31.700 -0.014 0.000 0.813 220 T N -4.804 109.748 114.554 -0.003 0.000 2.864 220 T HA 0.421 4.771 4.350 0.000 0.000 0.299 220 T C 0.884 175.581 174.700 -0.004 0.000 1.166 220 T CA -0.730 61.367 62.100 -0.005 0.000 1.007 220 T CB 0.666 69.528 68.868 -0.009 0.000 1.219 220 T HN -0.236 nan 8.240 nan 0.000 0.506 221 I N 0.753 121.316 120.570 -0.012 0.000 2.264 221 I HA -0.184 3.986 4.170 0.000 0.000 0.248 221 I C 2.042 178.145 176.117 -0.022 0.000 1.111 221 I CA 1.470 62.755 61.300 -0.024 0.000 1.382 221 I CB -0.255 37.721 38.000 -0.039 0.000 1.060 221 I HN 0.734 nan 8.210 nan 0.000 0.418 222 D N 0.459 120.849 120.400 -0.017 0.000 2.123 222 D HA -0.151 4.489 4.640 0.000 0.000 0.196 222 D C 2.319 178.621 176.300 0.003 0.000 0.992 222 D CA 1.340 55.334 54.000 -0.010 0.000 0.833 222 D CB -0.156 40.639 40.800 -0.009 0.000 0.954 222 D HN 0.192 nan 8.370 nan 0.000 0.455 223 V N 1.232 121.150 119.914 0.005 0.000 2.237 223 V HA -0.169 3.951 4.120 0.000 0.000 0.245 223 V C 2.663 178.778 176.094 0.035 0.000 1.046 223 V CA 2.116 64.425 62.300 0.015 0.000 1.007 223 V CB -1.107 30.720 31.823 0.006 0.000 0.638 223 V HN 0.224 nan 8.190 nan 0.000 0.445 224 G N -0.115 108.707 108.800 0.037 0.000 2.440 224 G HA2 -0.382 3.578 3.960 0.000 0.000 0.218 224 G HA3 -0.382 3.578 3.960 0.000 0.000 0.218 224 G C 1.429 176.385 174.900 0.093 0.000 1.154 224 G CA 1.380 46.523 45.100 0.071 0.000 0.767 224 G HN 0.600 nan 8.290 nan 0.000 0.552 225 N N -0.616 118.100 118.700 0.026 0.000 2.084 225 N HA -0.148 4.592 4.740 0.000 0.000 0.190 225 N C 2.128 177.682 175.510 0.074 0.000 1.030 225 N CA 1.719 54.766 53.050 -0.004 0.000 0.849 225 N CB -0.681 37.772 38.487 -0.057 0.000 1.012 225 N HN 0.238 nan 8.380 nan 0.000 0.423 226 C N -0.528 118.810 119.300 0.063 0.000 2.429 226 C HA 0.031 4.491 4.460 0.000 0.000 0.277 226 C C 2.565 177.624 174.990 0.116 0.000 1.262 226 C CA 0.499 59.565 59.018 0.081 0.000 1.733 226 C CB -1.484 26.290 27.740 0.056 0.000 2.010 226 C HN 0.630 nan 8.230 nan 0.000 0.483 227 L N -0.206 121.088 121.223 0.117 0.000 2.027 227 L HA -0.045 4.295 4.340 0.000 0.000 0.206 227 L C 2.187 179.152 176.870 0.159 0.000 1.074 227 L CA 2.142 57.057 54.840 0.125 0.000 0.745 227 L CB -1.388 40.736 42.059 0.109 0.000 0.898 227 L HN 0.558 nan 8.230 nan 0.000 0.433 228 Y N 0.568 120.895 120.300 0.044 0.000 2.053 228 Y HA -0.369 4.181 4.550 0.000 0.000 0.277 228 Y C 2.509 178.413 175.900 0.007 0.000 1.159 228 Y CA 2.467 60.584 58.100 0.028 0.000 1.125 228 Y CB -0.092 38.373 38.460 0.009 0.000 0.969 228 Y HN 0.156 nan 8.280 nan 0.000 0.492 229 K N -0.665 119.932 120.400 0.328 0.000 2.097 229 K HA -0.187 4.133 4.320 0.000 0.000 0.206 229 K C 2.485 179.112 176.600 0.046 0.000 1.049 229 K CA 1.367 57.758 56.287 0.173 0.000 0.933 229 K CB -0.404 32.163 32.500 0.112 0.000 0.717 229 K HN 0.268 nan 8.250 nan 0.000 0.442 230 S N 1.263 117.034 115.700 0.118 0.000 2.382 230 S HA -0.085 4.385 4.470 0.000 0.000 0.228 230 S C 1.961 176.636 174.600 0.124 0.000 1.027 230 S CA 0.823 59.148 58.200 0.209 0.000 0.991 230 S CB -0.180 63.160 63.200 0.234 0.000 0.823 230 S HN 0.193 nan 8.310 nan 0.000 0.469 231 L N 1.029 122.278 121.223 0.043 0.000 2.017 231 L HA -0.093 4.247 4.340 0.000 0.000 0.208 231 L C 3.029 179.839 176.870 -0.100 0.000 1.073 231 L CA 1.823 56.651 54.840 -0.019 0.000 0.745 231 L CB -1.149 40.867 42.059 -0.072 0.000 0.894 231 L HN 0.541 nan 8.230 nan 0.000 0.432 232 T N -2.526 111.940 114.554 -0.146 0.000 2.896 232 T HA -0.058 4.292 4.350 0.000 0.000 0.263 232 T C 1.864 176.414 174.700 -0.251 0.000 1.050 232 T CA 0.608 62.607 62.100 -0.168 0.000 1.140 232 T CB -0.440 68.354 68.868 -0.123 0.000 0.877 232 T HN 0.174 nan 8.240 nan 0.000 0.457 233 L N -0.926 120.077 121.223 -0.367 0.000 2.156 233 L HA 0.187 4.527 4.340 0.000 0.000 0.208 233 L C 1.804 178.122 176.870 -0.920 0.000 1.095 233 L CA 1.356 55.756 54.840 -0.733 0.000 0.770 233 L CB -0.266 41.120 42.059 -1.121 0.000 0.914 233 L HN 0.282 nan 8.230 nan 0.000 0.439 234 F N -2.830 117.031 119.950 -0.150 0.000 2.876 234 F HA 0.283 4.810 4.527 0.000 0.000 0.344 234 F C 1.995 177.663 175.800 -0.221 0.000 1.029 234 F CA 0.160 58.051 58.000 -0.182 0.000 1.154 234 F CB -0.120 38.832 39.000 -0.080 0.000 1.040 234 F HN -0.169 nan 8.300 nan 0.000 0.576 235 G N -1.402 107.381 108.800 -0.028 0.000 2.939 235 G HA2 0.029 3.989 3.960 0.000 0.000 0.210 235 G HA3 0.029 3.989 3.960 0.000 0.000 0.210 235 G C 0.338 175.248 174.900 0.016 0.000 1.160 235 G CA 0.213 45.321 45.100 0.013 0.000 0.770 235 G HN 0.485 nan 8.290 nan 0.000 0.543 236 H N -1.068 118.000 119.070 -0.003 0.000 2.899 236 H HA -0.175 4.381 4.556 0.000 0.000 0.282 236 H C 1.077 176.371 175.328 -0.057 0.000 1.198 236 H CA 0.605 56.639 56.048 -0.023 0.000 1.140 236 H CB -1.868 27.890 29.762 -0.006 0.000 1.317 236 H HN 0.603 nan 8.280 nan 0.000 0.375 237 A N 1.121 123.919 122.820 -0.036 0.000 2.316 237 A HA 0.488 4.808 4.320 0.000 0.000 0.284 237 A C 0.558 178.045 177.584 -0.162 0.000 1.115 237 A CA -0.483 51.486 52.037 -0.114 0.000 0.812 237 A CB 0.894 19.792 19.000 -0.169 0.000 1.064 237 A HN 0.257 nan 8.150 nan 0.000 0.489 238 K N 0.963 121.221 120.400 -0.235 0.000 2.183 238 K HA 0.559 4.879 4.320 0.000 0.000 0.274 238 K C -1.243 175.115 176.600 -0.404 0.000 1.009 238 K CA -0.351 55.728 56.287 -0.346 0.000 0.888 238 K CB 1.627 33.822 32.500 -0.508 0.000 1.078 238 K HN 0.400 nan 8.250 nan 0.000 0.459 239 V N 1.209 120.925 119.914 -0.330 0.000 2.709 239 V HA 0.628 4.748 4.120 0.000 0.000 0.308 239 V C -0.019 176.001 176.094 -0.124 0.000 1.062 239 V CA -0.960 61.136 62.300 -0.340 0.000 0.901 239 V CB 2.107 33.591 31.823 -0.565 0.000 1.003 239 V HN 0.952 nan 8.190 nan 0.000 0.425 240 G N 1.371 110.083 108.800 -0.147 0.000 2.638 240 G HA2 0.760 4.720 3.960 0.000 0.000 0.302 240 G HA3 0.760 4.720 3.960 0.000 0.000 0.302 240 G C -0.637 174.340 174.900 0.128 0.000 1.365 240 G CA -0.308 44.818 45.100 0.044 0.000 0.987 240 G HN 1.118 nan 8.290 nan 0.000 0.495 241 G N -0.361 108.643 108.800 0.340 0.000 2.612 241 G HA2 0.859 4.819 3.960 0.000 0.000 0.298 241 G HA3 0.859 4.819 3.960 0.000 0.000 0.298 241 G C -0.590 174.423 174.900 0.189 0.000 1.336 241 G CA -0.157 45.162 45.100 0.365 0.000 0.953 241 G HN 1.246 nan 8.290 nan 0.000 0.482 242 T N -1.514 112.960 114.554 -0.134 0.000 2.894 242 T HA 0.642 4.992 4.350 0.000 0.000 0.309 242 T C -0.617 173.865 174.700 -0.362 0.000 1.208 242 T CA -0.687 61.297 62.100 -0.194 0.000 1.016 242 T CB 1.476 70.199 68.868 -0.242 0.000 1.192 242 T HN 0.447 nan 8.240 nan 0.000 0.491 243 I N 2.660 123.128 120.570 -0.169 0.000 2.395 243 I HA 0.501 4.671 4.170 0.000 0.000 0.289 243 I C 0.513 176.570 176.117 -0.100 0.000 1.023 243 I CA -0.835 60.409 61.300 -0.093 0.000 1.350 243 I CB 1.398 39.403 38.000 0.007 0.000 1.409 243 I HN 0.692 nan 8.210 nan 0.000 0.507 244 V N 2.293 122.160 119.914 -0.078 0.000 3.096 244 V HA 0.980 5.100 4.120 0.000 0.000 0.319 244 V C 0.632 176.705 176.094 -0.034 0.000 1.103 244 V CA 0.201 62.458 62.300 -0.072 0.000 1.016 244 V CB 1.229 33.007 31.823 -0.075 0.000 1.090 244 V HN 1.007 nan 8.190 nan 0.000 0.449 245 G N 0.707 109.488 108.800 -0.031 0.000 2.307 245 G HA2 -0.148 3.812 3.960 0.000 0.000 0.210 245 G HA3 -0.148 3.812 3.960 0.000 0.000 0.210 245 G C 0.424 175.315 174.900 -0.016 0.000 1.005 245 G CA 0.440 45.532 45.100 -0.014 0.000 0.634 245 G HN 1.640 nan 8.290 nan 0.000 0.496 246 T N -0.609 113.929 114.554 -0.027 0.000 2.847 246 T HA 0.567 4.917 4.350 0.000 0.000 0.279 246 T C 1.308 175.988 174.700 -0.033 0.000 0.984 246 T CA 0.364 62.448 62.100 -0.027 0.000 0.988 246 T CB 1.540 70.388 68.868 -0.034 0.000 1.040 246 T HN 0.595 nan 8.240 nan 0.000 0.528 247 K N -0.338 120.045 120.400 -0.029 0.000 2.525 247 K HA 0.305 4.625 4.320 0.000 0.000 0.192 247 K C -0.157 176.417 176.600 -0.043 0.000 1.029 247 K CA -0.106 56.163 56.287 -0.030 0.000 1.029 247 K CB 0.056 32.544 32.500 -0.019 0.000 0.814 247 K HN 0.305 nan 8.250 nan 0.000 0.503 248 V N 2.315 122.197 119.914 -0.054 0.000 2.623 248 V HA 0.249 4.369 4.120 0.000 0.000 0.304 248 V C -2.628 173.417 176.094 -0.082 0.000 1.054 248 V CA -2.392 59.868 62.300 -0.066 0.000 0.882 248 V CB 2.133 33.919 31.823 -0.060 0.000 1.002 248 V HN -0.008 nan 8.190 nan 0.000 0.424 249 P HA 0.097 nan 4.420 nan 0.000 0.264 249 P C -0.888 176.354 177.300 -0.096 0.000 1.183 249 P CA 0.252 63.271 63.100 -0.136 0.000 0.763 249 P CB 0.455 32.041 31.700 -0.191 0.000 0.807 250 V N 4.968 124.833 119.914 -0.082 0.000 2.409 250 V HA 0.236 4.356 4.120 0.000 0.000 0.291 250 V C 0.126 176.208 176.094 -0.019 0.000 1.020 250 V CA -0.633 61.641 62.300 -0.043 0.000 0.848 250 V CB 1.932 33.737 31.823 -0.029 0.000 0.990 250 V HN 0.195 nan 8.190 nan 0.000 0.430 251 V N 6.509 126.428 119.914 0.008 0.000 2.394 251 V HA 0.439 4.559 4.120 0.000 0.000 0.282 251 V C -0.036 176.097 176.094 0.066 0.000 1.031 251 V CA -0.467 61.862 62.300 0.048 0.000 0.881 251 V CB 1.550 33.409 31.823 0.061 0.000 0.982 251 V HN 0.636 nan 8.190 nan 0.000 0.451 252 L N 4.517 125.797 121.223 0.094 0.000 2.275 252 L HA 0.551 4.891 4.340 0.000 0.000 0.288 252 L C 0.272 177.190 176.870 0.081 0.000 1.046 252 L CA 0.094 54.982 54.840 0.081 0.000 0.805 252 L CB 1.613 43.724 42.059 0.086 0.000 1.193 252 L HN 0.598 nan 8.230 nan 0.000 0.426 253 T N 1.425 116.016 114.554 0.063 0.000 2.887 253 T HA 0.415 4.765 4.350 0.000 0.000 0.288 253 T C -0.663 174.063 174.700 0.043 0.000 1.021 253 T CA -0.401 61.736 62.100 0.062 0.000 1.000 253 T CB 1.935 70.843 68.868 0.067 0.000 1.034 253 T HN 0.515 nan 8.240 nan 0.000 0.467 254 S N 1.302 117.026 115.700 0.040 0.000 2.521 254 S HA 0.382 4.852 4.470 0.000 0.000 0.295 254 S C 1.146 175.763 174.600 0.029 0.000 1.098 254 S CA -0.771 57.446 58.200 0.027 0.000 0.999 254 S CB 1.304 64.513 63.200 0.016 0.000 1.034 254 S HN 0.777 nan 8.310 nan 0.000 0.483 255 R N 2.428 122.944 120.500 0.026 0.000 2.140 255 R HA -0.141 4.199 4.340 0.000 0.000 0.250 255 R C 2.079 178.393 176.300 0.023 0.000 1.150 255 R CA 2.650 58.766 56.100 0.026 0.000 0.966 255 R CB -0.610 29.704 30.300 0.023 0.000 0.869 255 R HN 0.789 nan 8.270 nan 0.000 0.445 256 S N 0.021 115.732 115.700 0.018 0.000 2.469 256 S HA -0.082 4.388 4.470 0.000 0.000 0.238 256 S C 0.152 174.764 174.600 0.019 0.000 0.998 256 S CA 0.615 58.824 58.200 0.015 0.000 0.957 256 S CB -0.162 63.044 63.200 0.009 0.000 0.764 256 S HN 0.222 nan 8.310 nan 0.000 0.514 257 D N 3.499 123.916 120.400 0.028 0.000 2.425 257 D HA 0.222 4.862 4.640 0.000 0.000 0.247 257 D C 0.543 176.863 176.300 0.032 0.000 1.147 257 D CA 0.309 54.332 54.000 0.038 0.000 0.879 257 D CB 1.340 42.172 40.800 0.054 0.000 1.179 257 D HN 0.529 nan 8.370 nan 0.000 0.456 258 S N 1.246 116.963 115.700 0.028 0.000 2.580 258 S HA 0.027 4.497 4.470 0.000 0.000 0.266 258 S C 1.389 175.996 174.600 0.012 0.000 1.354 258 S CA -0.428 57.780 58.200 0.014 0.000 1.008 258 S CB 0.864 64.070 63.200 0.009 0.000 0.898 258 S HN 0.429 nan 8.310 nan 0.000 0.555 259 T N 1.117 115.667 114.554 -0.006 0.000 2.788 259 T HA -0.073 4.277 4.350 0.000 0.000 0.268 259 T C 1.623 176.309 174.700 -0.023 0.000 1.044 259 T CA 1.351 63.444 62.100 -0.012 0.000 1.139 259 T CB -0.360 68.481 68.868 -0.044 0.000 0.867 259 T HN 0.625 nan 8.240 nan 0.000 0.454 260 E N 0.968 121.123 120.200 -0.075 0.000 2.150 260 E HA -0.063 4.287 4.350 0.000 0.000 0.193 260 E C 2.481 178.892 176.600 -0.316 0.000 0.985 260 E CA 0.643 56.925 56.400 -0.198 0.000 0.814 260 E CB -0.351 29.254 29.700 -0.159 0.000 0.752 260 E HN 0.426 nan 8.360 nan 0.000 0.466 261 S N 0.753 116.408 115.700 -0.076 0.000 2.355 261 S HA -0.137 4.333 4.470 0.000 0.000 0.222 261 S C 1.825 176.474 174.600 0.081 0.000 1.031 261 S CA 1.226 59.454 58.200 0.045 0.000 0.993 261 S CB 0.088 63.342 63.200 0.090 0.000 0.859 261 S HN 0.124 nan 8.310 nan 0.000 0.453 262 K N -0.202 120.247 120.400 0.082 0.000 2.057 262 K HA -0.056 4.264 4.320 0.000 0.000 0.207 262 K C 1.827 178.514 176.600 0.145 0.000 1.049 262 K CA 1.500 57.857 56.287 0.117 0.000 0.931 262 K CB -0.405 32.161 32.500 0.109 0.000 0.714 262 K HN 0.410 nan 8.250 nan 0.000 0.440 263 F N 1.855 121.780 119.950 -0.041 0.000 2.126 263 F HA -0.238 4.289 4.527 0.000 0.000 0.299 263 F C 2.210 178.045 175.800 0.058 0.000 1.096 263 F CA 1.646 59.631 58.000 -0.025 0.000 1.255 263 F CB -0.165 38.767 39.000 -0.112 0.000 0.997 263 F HN 0.135 nan 8.300 nan 0.000 0.479 264 H N -0.916 118.189 119.070 0.058 0.000 2.353 264 H HA -0.074 4.482 4.556 0.000 0.000 0.300 264 H C 2.555 177.873 175.328 -0.016 0.000 1.090 264 H CA 1.473 57.501 56.048 -0.033 0.000 1.327 264 H CB -0.883 28.889 29.762 0.016 0.000 1.383 264 H HN 0.221 nan 8.280 nan 0.000 0.508 265 S N 0.726 116.536 115.700 0.182 0.000 2.368 265 S HA -0.095 4.375 4.470 0.000 0.000 0.224 265 S C 2.257 176.930 174.600 0.121 0.000 1.029 265 S CA 0.793 59.111 58.200 0.197 0.000 0.988 265 S CB -0.333 62.982 63.200 0.192 0.000 0.838 265 S HN 0.182 nan 8.310 nan 0.000 0.462 266 L N 2.143 123.393 121.223 0.046 0.000 2.079 266 L HA 0.003 4.343 4.340 0.000 0.000 0.210 266 L C 2.176 178.996 176.870 -0.083 0.000 1.081 266 L CA 1.762 56.602 54.840 0.001 0.000 0.752 266 L CB -0.660 41.423 42.059 0.041 0.000 0.896 266 L HN 0.061 nan 8.230 nan 0.000 0.433 267 R N -1.290 119.094 120.500 -0.193 0.000 2.092 267 R HA -0.189 4.151 4.340 0.000 0.000 0.231 267 R C 2.109 178.412 176.300 0.004 0.000 1.119 267 R CA 1.583 57.566 56.100 -0.194 0.000 0.970 267 R CB -0.825 29.294 30.300 -0.301 0.000 0.864 267 R HN 0.447 nan 8.270 nan 0.000 0.440 268 F N 0.457 120.332 119.950 -0.125 0.000 2.146 268 F HA 0.082 4.609 4.527 0.000 0.000 0.298 268 F C 1.889 177.618 175.800 -0.118 0.000 1.096 268 F CA 1.060 58.995 58.000 -0.109 0.000 1.275 268 F CB -0.878 38.074 39.000 -0.080 0.000 1.008 268 F HN 0.100 nan 8.300 nan 0.000 0.480 269 A N 0.377 123.095 122.820 -0.170 0.000 1.873 269 A HA -0.188 4.132 4.320 0.000 0.000 0.215 269 A C 2.344 179.773 177.584 -0.260 0.000 1.186 269 A CA 1.829 53.702 52.037 -0.274 0.000 0.616 269 A CB -0.806 18.104 19.000 -0.151 0.000 0.823 269 A HN 0.443 nan 8.150 nan 0.000 0.442 270 M N -1.517 117.957 119.600 -0.210 0.000 2.159 270 M HA -0.156 4.324 4.480 0.000 0.000 0.263 270 M C 2.350 178.273 176.300 -0.627 0.000 1.063 270 M CA 1.843 56.954 55.300 -0.314 0.000 1.110 270 M CB -0.234 32.272 32.600 -0.157 0.000 1.374 270 M HN 0.421 nan 8.290 nan 0.000 0.411 271 R N 0.270 120.568 120.500 -0.337 0.000 2.120 271 R HA -0.155 4.185 4.340 0.000 0.000 0.234 271 R C 2.007 178.195 176.300 -0.187 0.000 1.123 271 R CA 1.536 57.528 56.100 -0.180 0.000 0.975 271 R CB 0.007 30.300 30.300 -0.012 0.000 0.866 271 R HN 0.478 nan 8.270 nan 0.000 0.446 272 Q N -0.947 118.689 119.800 -0.273 0.000 2.245 272 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 272 Q C 2.001 177.901 176.000 -0.166 0.000 0.955 272 Q CA 1.107 56.777 55.803 -0.223 0.000 0.870 272 Q CB 0.327 28.864 28.738 -0.334 0.000 0.945 272 Q HN 0.182 nan 8.270 nan 0.000 0.461 273 V N 1.368 121.140 119.914 -0.238 0.000 2.358 273 V HA -0.250 3.870 4.120 0.000 0.000 0.246 273 V C 2.117 178.180 176.094 -0.052 0.000 1.047 273 V CA 2.225 64.430 62.300 -0.159 0.000 1.035 273 V CB -0.665 31.049 31.823 -0.182 0.000 0.658 273 V HN 0.566 nan 8.190 nan 0.000 0.452 274 H N -2.991 116.090 119.070 0.019 0.000 2.422 274 H HA 0.161 4.717 4.556 0.000 0.000 0.303 274 H C 0.996 176.333 175.328 0.014 0.000 1.033 274 H CA -0.325 55.741 56.048 0.030 0.000 1.335 274 H CB -0.421 29.337 29.762 -0.006 0.000 1.458 274 H HN 0.347 nan 8.280 nan 0.000 0.556 275 H N 2.261 121.479 119.070 0.246 0.000 3.073 275 H HA -0.035 4.521 4.556 0.000 0.000 0.340 275 H C 0.193 175.446 175.328 -0.125 0.000 1.054 275 H CA 1.058 57.031 56.048 -0.125 0.000 1.372 275 H CB 0.609 30.348 29.762 -0.039 0.000 1.314 275 H HN 0.587 nan 8.280 nan 0.000 0.603 276 H N 0.000 119.157 119.070 0.145 0.000 2.539 276 H HA 0.000 4.556 4.556 0.000 0.000 0.296 276 H CA 0.000 56.097 56.048 0.082 0.000 1.023 276 H CB 0.000 29.789 29.762 0.045 0.000 1.292 276 H HN 0.000 nan 8.280 nan 0.000 0.496