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 2k62_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFSGTWQVYA QENYEEFLKA LALPEDLIKM ARDIKPIVEI QQKGDDFVVT DATA SEQUENCE SKTPRQTVTN SFTLGKEADI TTMDGKKLKC TVHLANGKLV TKSEKFSHEQ DATA SEQUENCE EVKGNEMVET ITFGGVTLIR RSKRV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.843 177.584 0.432 0.000 1.274 1 A CA 0.000 52.200 52.037 0.272 0.000 0.836 1 A CB 0.000 19.118 19.000 0.197 0.000 0.831 2 F N 1.895 122.008 119.950 0.271 0.000 2.531 2 F HA 0.002 nan 4.527 nan 0.000 0.410 2 F C -1.081 174.962 175.800 0.405 0.000 0.829 2 F CA 0.692 58.876 58.000 0.306 0.000 0.913 2 F CB 1.161 40.295 39.000 0.222 0.000 1.106 2 F HN 0.173 8.735 8.300 0.437 0.000 0.594 3 S N 0.710 116.725 115.700 0.525 0.000 2.552 3 S HA -0.101 nan 4.470 nan 0.000 0.289 3 S C -0.198 174.510 174.600 0.181 0.000 1.304 3 S CA 2.187 60.604 58.200 0.361 0.000 1.063 3 S CB 0.039 63.371 63.200 0.220 0.000 0.848 3 S HN -0.300 8.336 8.310 0.544 0.000 0.499 4 G N 2.510 111.380 108.800 0.117 0.000 2.341 4 G HA2 -0.149 nan 3.960 nan 0.000 0.293 4 G HA3 -0.149 nan 3.960 nan 0.000 0.293 4 G C -3.234 171.588 174.900 -0.130 0.000 1.298 4 G CA 0.073 45.119 45.100 -0.091 0.000 0.868 4 G HN -0.193 8.206 8.290 0.182 0.000 0.540 5 T N 1.200 115.554 114.554 -0.334 0.000 2.786 5 T HA 0.613 nan 4.350 nan 0.000 0.283 5 T C -1.086 173.392 174.700 -0.369 0.000 0.992 5 T CA -0.322 61.655 62.100 -0.206 0.000 0.954 5 T CB 0.749 69.543 68.868 -0.123 0.000 0.934 5 T HN -0.027 7.948 8.240 -0.442 0.000 0.440 6 W N 5.648 126.947 121.300 -0.002 0.000 2.689 6 W HA 0.229 nan 4.660 nan 0.000 0.340 6 W C -1.736 174.804 176.519 0.035 0.000 1.060 6 W CA -1.697 55.650 57.345 0.003 0.000 1.218 6 W CB 2.677 32.122 29.460 -0.025 0.000 1.410 6 W HN 0.867 9.194 8.180 0.245 0.000 0.528 7 Q N 1.031 121.009 119.800 0.296 0.000 2.340 7 Q HA 0.506 nan 4.340 nan 0.000 0.259 7 Q C -1.325 174.855 176.000 0.300 0.000 0.964 7 Q CA -1.186 54.751 55.803 0.224 0.000 0.900 7 Q CB 1.264 30.082 28.738 0.133 0.000 1.228 7 Q HN 0.863 9.228 8.270 0.335 0.107 0.449 8 V N 3.013 123.077 119.914 0.250 0.000 2.364 8 V HA 0.790 nan 4.120 nan 0.000 0.272 8 V C -1.473 174.784 176.094 0.271 0.000 1.036 8 V CA -2.669 59.762 62.300 0.218 0.000 0.880 8 V CB -1.135 30.771 31.823 0.138 0.000 0.991 8 V HN 0.212 8.527 8.190 0.210 0.000 0.460 9 Y N 4.373 124.695 120.300 0.038 0.000 2.322 9 Y HA 0.550 nan 4.550 nan 0.000 0.324 9 Y C -2.966 172.927 175.900 -0.012 0.000 1.027 9 Y CA -1.965 56.153 58.100 0.031 0.000 1.179 9 Y CB 1.178 39.663 38.460 0.042 0.000 1.136 9 Y HN 0.033 8.411 8.280 0.163 0.000 0.449 10 A N 3.663 126.424 122.820 -0.098 0.000 2.599 10 A HA 0.123 nan 4.320 nan 0.000 0.294 10 A C -2.236 175.202 177.584 -0.244 0.000 1.055 10 A CA 0.030 51.935 52.037 -0.219 0.000 0.683 10 A CB 2.477 21.301 19.000 -0.293 0.000 1.278 10 A HN -0.222 7.934 8.150 0.010 0.000 0.412 11 Q N -2.993 116.706 119.800 -0.168 0.000 2.113 11 Q HA 0.062 nan 4.340 nan 0.000 0.225 11 Q C -0.156 175.819 176.000 -0.042 0.000 0.786 11 Q CA -0.402 55.367 55.803 -0.056 0.000 0.989 11 Q CB 1.372 30.191 28.738 0.135 0.000 1.174 11 Q HN 0.269 8.461 8.270 -0.131 0.000 0.470 12 E N 3.074 123.210 120.200 -0.107 0.000 2.491 12 E HA -0.189 nan 4.350 nan 0.000 0.250 12 E C -0.177 176.421 176.600 -0.004 0.000 1.061 12 E CA 1.133 57.503 56.400 -0.050 0.000 0.942 12 E CB -0.654 28.998 29.700 -0.080 0.000 0.957 12 E HN 0.055 8.319 8.360 -0.161 0.000 0.480 13 N N 1.931 120.672 118.700 0.068 0.000 2.741 13 N HA -0.396 nan 4.740 nan 0.000 0.250 13 N C 0.450 176.107 175.510 0.246 0.000 1.115 13 N CA 1.627 54.756 53.050 0.131 0.000 0.724 13 N CB -0.500 38.052 38.487 0.108 0.000 1.090 13 N HN 0.547 8.964 8.380 0.063 0.000 0.558 14 Y N -0.440 119.930 120.300 0.116 0.000 2.049 14 Y HA -0.504 nan 4.550 nan 0.000 0.277 14 Y C 1.170 177.143 175.900 0.121 0.000 1.143 14 Y CA 3.166 61.346 58.100 0.134 0.000 1.115 14 Y CB -0.239 38.273 38.460 0.087 0.000 0.975 14 Y HN -0.348 8.049 8.280 0.252 0.034 0.487 15 E N -1.983 118.353 120.200 0.227 0.000 2.338 15 E HA -0.393 nan 4.350 nan 0.000 0.197 15 E C 1.746 178.386 176.600 0.068 0.000 1.007 15 E CA 2.523 58.965 56.400 0.069 0.000 0.849 15 E CB -1.073 28.645 29.700 0.030 0.000 0.774 15 E HN 0.361 8.868 8.360 0.245 0.000 0.506 16 E N -0.030 120.256 120.200 0.142 0.000 2.077 16 E HA -0.306 nan 4.350 nan 0.000 0.193 16 E C 0.899 177.597 176.600 0.163 0.000 0.989 16 E CA 2.657 59.139 56.400 0.136 0.000 0.800 16 E CB -0.262 29.532 29.700 0.157 0.000 0.746 16 E HN -0.146 8.172 8.360 0.188 0.155 0.452 17 F N -1.832 118.170 119.950 0.086 0.000 2.473 17 F HA -0.022 nan 4.527 nan 0.000 0.294 17 F C 1.144 176.937 175.800 -0.011 0.000 1.103 17 F CA 1.331 59.372 58.000 0.067 0.000 1.442 17 F CB 0.902 39.972 39.000 0.116 0.000 1.097 17 F HN -0.817 7.722 8.300 0.397 0.000 0.547 18 L N 0.655 121.540 121.223 -0.564 0.000 2.043 18 L HA -0.505 nan 4.340 nan 0.000 0.212 18 L C 2.029 178.644 176.870 -0.426 0.000 1.075 18 L CA 3.246 57.687 54.840 -0.664 0.000 0.752 18 L CB -0.790 41.069 42.059 -0.334 0.000 0.891 18 L HN -0.608 7.452 8.230 -0.151 0.079 0.432 19 K N -2.602 117.658 120.400 -0.234 0.000 2.555 19 K HA -0.214 nan 4.320 nan 0.000 0.193 19 K C 0.205 176.729 176.600 -0.126 0.000 1.032 19 K CA 1.985 58.187 56.287 -0.142 0.000 1.004 19 K CB -0.339 32.118 32.500 -0.071 0.000 0.804 19 K HN -0.562 7.570 8.250 -0.174 0.013 0.496 20 A N -2.897 119.820 122.820 -0.172 0.000 2.606 20 A HA 0.166 nan 4.320 nan 0.000 0.290 20 A C -1.359 176.158 177.584 -0.111 0.000 1.174 20 A CA -0.042 51.946 52.037 -0.083 0.000 0.958 20 A CB 0.411 19.426 19.000 0.025 0.000 1.194 20 A HN -0.107 7.656 8.150 -0.288 0.214 0.526 21 L N -1.419 119.666 121.223 -0.230 0.000 3.431 21 L HA 0.243 nan 4.340 nan 0.000 0.211 21 L C -0.819 175.966 176.870 -0.141 0.000 1.345 21 L CA 1.052 55.778 54.840 -0.191 0.000 2.093 21 L CB 1.446 43.282 42.059 -0.373 0.000 2.118 21 L HN -0.482 7.520 8.230 -0.275 0.064 0.867 22 A N -0.887 121.829 122.820 -0.173 0.000 2.631 22 A HA 0.290 nan 4.320 nan 0.000 0.294 22 A C -1.204 176.301 177.584 -0.132 0.000 1.156 22 A CA 0.220 52.188 52.037 -0.116 0.000 0.963 22 A CB 0.254 19.206 19.000 -0.081 0.000 1.202 22 A HN -0.059 7.940 8.150 -0.251 0.000 0.523 23 L N -0.051 121.068 121.223 -0.173 0.000 2.295 23 L HA 0.398 nan 4.340 nan 0.000 0.281 23 L C -1.769 175.029 176.870 -0.119 0.000 1.018 23 L CA -2.174 52.572 54.840 -0.156 0.000 0.841 23 L CB 1.166 43.100 42.059 -0.208 0.000 1.218 23 L HN -0.488 7.559 8.230 -0.207 0.058 0.424 24 P HA 0.067 nan 4.420 nan 0.000 0.254 24 P C -0.430 176.834 177.300 -0.061 0.000 1.631 24 P CA -0.596 62.465 63.100 -0.065 0.000 0.861 24 P CB -1.419 30.250 31.700 -0.051 0.000 1.663 25 E N -3.368 116.787 120.200 -0.074 0.000 5.052 25 E HA -0.562 nan 4.350 nan 0.000 0.167 25 E C 0.646 177.210 176.600 -0.060 0.000 1.146 25 E CA 3.040 59.401 56.400 -0.064 0.000 2.262 25 E CB -1.800 27.873 29.700 -0.045 0.000 1.785 25 E HN 0.499 8.659 8.360 -0.093 0.144 0.455 26 D N 0.922 121.291 120.400 -0.053 0.000 2.149 26 D HA -0.183 nan 4.640 nan 0.000 0.198 26 D C 1.674 177.939 176.300 -0.057 0.000 0.990 26 D CA 3.010 56.982 54.000 -0.047 0.000 0.839 26 D CB 0.152 40.928 40.800 -0.040 0.000 0.948 26 D HN -0.004 8.221 8.370 -0.051 0.115 0.460 27 L N -2.107 119.073 121.223 -0.072 0.000 2.610 27 L HA -0.149 nan 4.340 nan 0.000 0.232 27 L C 1.530 178.334 176.870 -0.111 0.000 1.149 27 L CA 0.469 55.258 54.840 -0.085 0.000 0.872 27 L CB -0.644 41.360 42.059 -0.092 0.000 0.992 27 L HN -0.282 7.888 8.230 -0.074 0.015 0.447 28 I N 1.055 121.562 120.570 -0.106 0.000 2.226 28 I HA -0.567 nan 4.170 nan 0.000 0.245 28 I C 1.427 177.471 176.117 -0.120 0.000 1.100 28 I CA 4.254 65.480 61.300 -0.124 0.000 1.374 28 I CB -0.319 37.629 38.000 -0.088 0.000 1.057 28 I HN 0.027 7.979 8.210 -0.088 0.205 0.413 29 K N -2.281 118.071 120.400 -0.080 0.000 2.209 29 K HA -0.305 nan 4.320 nan 0.000 0.204 29 K C 2.256 178.813 176.600 -0.071 0.000 1.048 29 K CA 2.352 58.603 56.287 -0.060 0.000 0.940 29 K CB -0.834 31.644 32.500 -0.036 0.000 0.729 29 K HN -0.571 7.638 8.250 -0.068 0.000 0.451 30 M N -1.091 118.459 119.600 -0.084 0.000 2.123 30 M HA -0.192 nan 4.480 nan 0.000 0.263 30 M C 1.073 177.302 176.300 -0.118 0.000 1.069 30 M CA 2.896 58.149 55.300 -0.078 0.000 1.133 30 M CB 0.118 32.677 32.600 -0.068 0.000 1.356 30 M HN -0.494 7.610 8.290 -0.086 0.134 0.415 31 A N -2.614 120.089 122.820 -0.195 0.000 1.930 31 A HA -0.229 nan 4.320 nan 0.000 0.217 31 A C 2.392 179.650 177.584 -0.542 0.000 1.175 31 A CA 2.676 54.513 52.037 -0.332 0.000 0.627 31 A CB -0.442 18.319 19.000 -0.397 0.000 0.815 31 A HN -0.175 7.865 8.150 -0.184 0.000 0.443 32 R N -3.138 117.104 120.500 -0.429 0.000 2.148 32 R HA -0.280 nan 4.340 nan 0.000 0.227 32 R C 0.880 177.191 176.300 0.018 0.000 1.103 32 R CA 2.551 58.498 56.100 -0.255 0.000 0.983 32 R CB -0.373 29.899 30.300 -0.046 0.000 0.874 32 R HN -0.237 7.853 8.270 -0.300 0.000 0.451 33 D N -3.839 116.551 120.400 -0.017 0.000 2.349 33 D HA 0.005 nan 4.640 nan 0.000 0.215 33 D C -0.228 176.112 176.300 0.065 0.000 1.016 33 D CA 0.639 54.664 54.000 0.042 0.000 0.870 33 D CB 0.800 41.610 40.800 0.016 0.000 0.917 33 D HN -0.659 7.537 8.370 -0.076 0.128 0.524 34 I N 1.494 122.094 120.570 0.050 0.000 2.573 34 I HA -0.248 nan 4.170 nan 0.000 0.295 34 I C -0.855 175.367 176.117 0.175 0.000 1.141 34 I CA 0.037 61.391 61.300 0.089 0.000 1.364 34 I CB -2.240 35.795 38.000 0.059 0.000 1.447 34 I HN -0.705 7.293 8.210 -0.026 0.196 0.571 35 K N 8.054 128.538 120.400 0.140 0.000 2.687 35 K HA 0.318 nan 4.320 nan 0.000 0.197 35 K C -2.629 174.042 176.600 0.120 0.000 1.049 35 K CA -2.107 54.272 56.287 0.153 0.000 1.030 35 K CB 1.321 33.911 32.500 0.149 0.000 1.261 35 K HN -0.207 8.106 8.250 0.105 0.000 0.565 36 P HA 0.308 nan 4.420 nan 0.000 0.281 36 P C -1.561 175.805 177.300 0.110 0.000 1.264 36 P CA -1.244 61.918 63.100 0.103 0.000 0.824 36 P CB 1.516 33.278 31.700 0.103 0.000 1.092 37 I N -1.685 118.942 120.570 0.094 0.000 2.371 37 I HA 0.246 nan 4.170 nan 0.000 0.290 37 I C -0.211 175.976 176.117 0.116 0.000 1.028 37 I CA -0.509 60.850 61.300 0.098 0.000 1.345 37 I CB 0.399 38.439 38.000 0.067 0.000 1.407 37 I HN -0.013 8.246 8.210 0.081 0.000 0.501 38 V N 8.050 128.054 119.914 0.151 0.000 2.353 38 V HA 0.090 nan 4.120 nan 0.000 0.264 38 V C -1.071 175.129 176.094 0.177 0.000 1.049 38 V CA -0.668 61.740 62.300 0.179 0.000 0.896 38 V CB -0.884 31.072 31.823 0.221 0.000 1.025 38 V HN 0.473 8.763 8.190 0.166 0.000 0.475 39 E N 8.315 128.604 120.200 0.148 0.000 2.073 39 E HA 0.576 nan 4.350 nan 0.000 0.269 39 E C -1.078 175.625 176.600 0.170 0.000 0.917 39 E CA -1.334 55.142 56.400 0.127 0.000 0.757 39 E CB 1.318 31.068 29.700 0.084 0.000 1.111 39 E HN -0.263 8.181 8.360 0.140 0.000 0.410 40 I N 5.924 126.622 120.570 0.213 0.000 2.321 40 I HA 0.278 nan 4.170 nan 0.000 0.291 40 I C -1.231 175.039 176.117 0.256 0.000 0.998 40 I CA -0.685 60.798 61.300 0.305 0.000 1.227 40 I CB 0.561 38.814 38.000 0.421 0.000 1.368 40 I HN 0.910 9.235 8.210 0.191 0.000 0.466 41 Q N 7.389 127.308 119.800 0.199 0.000 2.309 41 Q HA 0.412 nan 4.340 nan 0.000 0.270 41 Q C -1.989 173.949 176.000 -0.103 0.000 1.023 41 Q CA -1.807 54.032 55.803 0.059 0.000 0.758 41 Q CB 2.131 30.880 28.738 0.020 0.000 1.247 41 Q HN 0.871 9.162 8.270 0.215 0.108 0.455 42 Q N 5.971 125.594 119.800 -0.296 0.000 2.267 42 Q HA 0.211 nan 4.340 nan 0.000 0.255 42 Q C -0.559 175.197 176.000 -0.406 0.000 0.923 42 Q CA -0.083 55.263 55.803 -0.762 0.000 0.925 42 Q CB 0.833 28.942 28.738 -1.048 0.000 1.195 42 Q HN 0.522 8.704 8.270 -0.147 0.000 0.417 43 K N 9.304 129.475 120.400 -0.382 0.000 2.961 43 K HA 0.255 nan 4.320 nan 0.000 0.187 43 K C -0.226 176.260 176.600 -0.190 0.000 1.110 43 K CA -1.319 54.839 56.287 -0.216 0.000 0.968 43 K CB 0.055 32.465 32.500 -0.151 0.000 1.287 43 K HN 0.912 8.757 8.250 -0.492 0.109 0.578 44 G N 4.023 112.707 108.800 -0.193 0.000 5.306 44 G HA2 -0.446 nan 3.960 nan 0.000 0.318 44 G HA3 -0.446 nan 3.960 nan 0.000 0.318 44 G C -0.096 174.729 174.900 -0.127 0.000 1.413 44 G CA 1.849 46.871 45.100 -0.128 0.000 0.981 44 G HN 0.239 8.397 8.290 -0.221 0.000 0.788 45 D N 4.566 124.906 120.400 -0.100 0.000 2.422 45 D HA 0.306 nan 4.640 nan 0.000 0.218 45 D C -1.314 174.948 176.300 -0.064 0.000 1.047 45 D CA 0.625 54.595 54.000 -0.051 0.000 0.885 45 D CB 1.516 42.307 40.800 -0.015 0.000 1.035 45 D HN -0.140 8.146 8.370 -0.096 0.027 0.502 46 D N -1.003 119.319 120.400 -0.130 0.000 2.193 46 D HA 0.456 nan 4.640 nan 0.000 0.249 46 D C -1.647 174.465 176.300 -0.313 0.000 1.034 46 D CA -0.164 53.743 54.000 -0.155 0.000 0.902 46 D CB 2.012 42.746 40.800 -0.110 0.000 1.182 46 D HN -0.826 7.461 8.370 -0.138 0.000 0.436 47 F N 1.898 121.547 119.950 -0.502 0.000 2.403 47 F HA 0.415 nan 4.527 nan 0.000 0.355 47 F C -0.852 174.665 175.800 -0.471 0.000 1.119 47 F CA -0.742 56.907 58.000 -0.585 0.000 1.007 47 F CB 2.360 40.712 39.000 -1.080 0.000 1.194 47 F HN 0.429 8.384 8.300 -0.399 0.105 0.443 48 V N 7.444 127.326 119.914 -0.053 0.000 2.364 48 V HA 0.426 nan 4.120 nan 0.000 0.272 48 V C -1.434 174.730 176.094 0.115 0.000 1.036 48 V CA -0.592 61.717 62.300 0.016 0.000 0.880 48 V CB 0.001 31.822 31.823 -0.003 0.000 0.991 48 V HN 1.056 9.097 8.190 -0.089 0.096 0.460 49 V N 9.214 129.220 119.914 0.153 0.000 2.409 49 V HA 0.579 nan 4.120 nan 0.000 0.291 49 V C -0.900 175.282 176.094 0.148 0.000 1.020 49 V CA -1.367 61.050 62.300 0.195 0.000 0.848 49 V CB 2.209 34.198 31.823 0.276 0.000 0.990 49 V HN 1.113 9.275 8.190 0.141 0.112 0.430 50 T N 9.835 124.465 114.554 0.126 0.000 2.794 50 T HA 0.621 nan 4.350 nan 0.000 0.280 50 T C -0.855 173.907 174.700 0.104 0.000 0.987 50 T CA -1.845 60.315 62.100 0.099 0.000 0.993 50 T CB 1.008 69.921 68.868 0.076 0.000 0.939 50 T HN 0.619 8.938 8.240 0.132 0.000 0.449 51 S N 5.433 121.190 115.700 0.095 0.000 2.520 51 S HA 0.271 nan 4.470 nan 0.000 0.324 51 S C -0.419 174.226 174.600 0.076 0.000 1.069 51 S CA -1.252 57.005 58.200 0.095 0.000 1.121 51 S CB 0.278 63.537 63.200 0.100 0.000 0.971 51 S HN 1.046 9.408 8.310 0.087 0.000 0.463 52 K N 8.026 128.470 120.400 0.073 0.000 2.480 52 K HA 0.102 nan 4.320 nan 0.000 0.241 52 K C -0.566 176.069 176.600 0.059 0.000 1.261 52 K CA -1.721 54.601 56.287 0.059 0.000 1.193 52 K CB -2.538 29.994 32.500 0.052 0.000 1.598 52 K HN -0.255 8.043 8.250 0.080 0.000 0.278 53 T N 2.972 117.561 114.554 0.059 0.000 2.869 53 T HA 0.229 nan 4.350 nan 0.000 0.295 53 T C -1.278 173.447 174.700 0.041 0.000 0.987 53 T CA -2.103 60.031 62.100 0.056 0.000 1.109 53 T CB -0.439 68.463 68.868 0.057 0.000 0.932 53 T HN -0.316 7.901 8.240 0.059 0.058 0.518 54 P HA 0.232 nan 4.420 nan 0.000 0.254 54 P C -1.401 175.911 177.300 0.019 0.000 1.631 54 P CA 0.237 63.353 63.100 0.027 0.000 0.861 54 P CB -0.898 30.818 31.700 0.027 0.000 1.663 55 R N -1.275 119.237 120.500 0.020 0.000 4.561 55 R HA 0.017 nan 4.340 nan 0.000 0.041 55 R C -1.193 175.117 176.300 0.016 0.000 0.784 55 R CA 0.700 56.808 56.100 0.013 0.000 2.141 55 R CB 1.448 31.752 30.300 0.006 0.000 1.281 55 R HN -0.059 8.094 8.270 0.026 0.133 0.448 56 Q N 1.634 121.447 119.800 0.022 0.000 2.563 56 Q HA 0.262 nan 4.340 nan 0.000 0.232 56 Q C -1.013 175.008 176.000 0.035 0.000 1.106 56 Q CA -1.734 54.084 55.803 0.025 0.000 0.913 56 Q CB -0.334 28.418 28.738 0.024 0.000 1.175 56 Q HN 0.175 8.459 8.270 0.024 0.000 0.540 57 T N 3.396 117.970 114.554 0.034 0.000 2.897 57 T HA 0.376 nan 4.350 nan 0.000 0.294 57 T C -1.275 173.451 174.700 0.042 0.000 1.004 57 T CA 1.125 63.249 62.100 0.040 0.000 1.106 57 T CB 0.548 69.437 68.868 0.035 0.000 0.949 57 T HN 0.148 8.405 8.240 0.028 0.000 0.520 58 V N 4.917 124.861 119.914 0.051 0.000 3.225 58 V HA 0.373 nan 4.120 nan 0.000 0.293 58 V C -2.424 173.708 176.094 0.064 0.000 1.405 58 V CA -0.501 61.831 62.300 0.053 0.000 1.038 58 V CB 4.269 36.124 31.823 0.054 0.000 1.123 58 V HN 0.104 8.328 8.190 0.057 0.000 0.447 59 T N 6.647 121.238 114.554 0.063 0.000 2.848 59 T HA 0.596 nan 4.350 nan 0.000 0.285 59 T C -1.601 173.149 174.700 0.083 0.000 0.995 59 T CA -0.795 61.348 62.100 0.072 0.000 0.970 59 T CB 1.270 70.172 68.868 0.056 0.000 0.976 59 T HN -0.002 8.271 8.240 0.054 0.000 0.441 60 N N 4.942 123.710 118.700 0.113 0.000 2.292 60 N HA 0.525 nan 4.740 nan 0.000 0.303 60 N C -2.040 173.560 175.510 0.150 0.000 1.140 60 N CA -0.749 52.388 53.050 0.145 0.000 0.788 60 N CB 4.171 42.773 38.487 0.192 0.000 1.361 60 N HN 0.997 9.338 8.380 0.124 0.113 0.489 61 S N 0.892 116.684 115.700 0.154 0.000 2.668 61 S HA 0.648 nan 4.470 nan 0.000 0.277 61 S C -1.613 173.079 174.600 0.154 0.000 1.170 61 S CA -0.643 57.599 58.200 0.071 0.000 0.994 61 S CB 1.332 64.547 63.200 0.025 0.000 1.051 61 S HN 0.530 8.940 8.310 0.166 0.000 0.484 62 F N -0.845 119.162 119.950 0.094 0.000 2.576 62 F HA 0.466 nan 4.527 nan 0.000 0.313 62 F C -1.283 174.576 175.800 0.097 0.000 1.078 62 F CA -2.189 55.852 58.000 0.068 0.000 0.921 62 F CB 2.688 41.706 39.000 0.030 0.000 1.232 62 F HN -0.070 7.925 8.300 -0.508 0.000 0.459 63 T N 2.541 117.228 114.554 0.222 0.000 2.799 63 T HA 0.379 nan 4.350 nan 0.000 0.286 63 T C 0.230 175.056 174.700 0.209 0.000 0.973 63 T CA -0.293 61.894 62.100 0.145 0.000 1.035 63 T CB 0.238 69.160 68.868 0.090 0.000 0.932 63 T HN 0.373 8.755 8.240 0.236 0.000 0.469 64 L N 5.958 127.298 121.223 0.194 0.000 2.456 64 L HA -0.328 nan 4.340 nan 0.000 0.277 64 L C 0.979 177.931 176.870 0.137 0.000 1.124 64 L CA 1.073 56.029 54.840 0.193 0.000 0.880 64 L CB -1.007 41.168 42.059 0.194 0.000 1.192 64 L HN 0.437 8.760 8.230 0.155 0.000 0.463 65 G N 3.528 112.414 108.800 0.143 0.000 2.176 65 G HA2 -0.390 nan 3.960 nan 0.000 0.232 65 G HA3 -0.390 nan 3.960 nan 0.000 0.232 65 G C -1.011 173.941 174.900 0.087 0.000 0.986 65 G CA -0.016 45.153 45.100 0.115 0.000 0.643 65 G HN 1.011 9.289 8.290 0.161 0.109 0.522 66 K N -1.084 119.372 120.400 0.093 0.000 2.263 66 K HA 0.291 nan 4.320 nan 0.000 0.249 66 K C -1.906 174.739 176.600 0.074 0.000 1.076 66 K CA -2.061 54.269 56.287 0.071 0.000 0.884 66 K CB 2.756 35.292 32.500 0.061 0.000 1.394 66 K HN -0.637 7.627 8.250 0.116 0.055 0.476 67 E N -0.884 119.350 120.200 0.057 0.000 2.344 67 E HA 0.076 nan 4.350 nan 0.000 0.270 67 E C -1.021 175.617 176.600 0.063 0.000 1.021 67 E CA -0.128 56.302 56.400 0.050 0.000 0.887 67 E CB 0.664 30.385 29.700 0.035 0.000 0.997 67 E HN 0.067 8.456 8.360 0.048 0.000 0.429 68 A N 6.762 129.618 122.820 0.061 0.000 2.413 68 A HA 0.455 nan 4.320 nan 0.000 0.307 68 A C -2.109 175.503 177.584 0.046 0.000 1.087 68 A CA -1.459 50.629 52.037 0.084 0.000 0.750 68 A CB 3.734 22.821 19.000 0.145 0.000 1.296 68 A HN 0.804 8.980 8.150 0.042 0.000 0.423 69 D N 1.114 121.549 120.400 0.057 0.000 2.441 69 D HA 0.509 nan 4.640 nan 0.000 0.231 69 D C -0.885 175.436 176.300 0.034 0.000 1.073 69 D CA -0.262 53.755 54.000 0.029 0.000 0.850 69 D CB 1.457 42.275 40.800 0.030 0.000 1.062 69 D HN 0.392 8.813 8.370 0.086 0.000 0.524 70 I N 5.728 126.291 120.570 -0.011 0.000 2.291 70 I HA 0.126 nan 4.170 nan 0.000 0.290 70 I C -0.919 175.187 176.117 -0.018 0.000 1.050 70 I CA -1.768 59.520 61.300 -0.020 0.000 1.245 70 I CB -0.754 37.181 38.000 -0.110 0.000 1.405 70 I HN 0.822 9.008 8.210 -0.040 0.000 0.478 71 T N 9.526 124.090 114.554 0.016 0.000 3.145 71 T HA 0.176 nan 4.350 nan 0.000 0.362 71 T C -0.594 174.121 174.700 0.026 0.000 1.340 71 T CA -0.884 61.226 62.100 0.016 0.000 1.069 71 T CB -0.411 68.472 68.868 0.025 0.000 1.129 71 T HN 0.270 8.610 8.240 0.042 -0.075 0.585 72 T N 6.780 121.343 114.554 0.016 0.000 2.795 72 T HA 0.039 nan 4.350 nan 0.000 0.314 72 T C 1.901 176.625 174.700 0.039 0.000 1.069 72 T CA -0.557 61.563 62.100 0.034 0.000 1.071 72 T CB 0.522 69.410 68.868 0.034 0.000 0.988 72 T HN 0.049 8.288 8.240 -0.002 0.000 0.543 73 M N -1.579 118.051 119.600 0.050 0.000 2.539 73 M HA -0.227 nan 4.480 nan 0.000 0.261 73 M C 0.111 176.431 176.300 0.032 0.000 1.069 73 M CA 2.934 58.260 55.300 0.044 0.000 1.081 73 M CB -0.339 32.292 32.600 0.052 0.000 1.412 73 M HN 0.485 8.811 8.290 0.061 0.000 0.482 74 D N -1.034 119.385 120.400 0.033 0.000 2.218 74 D HA -0.103 nan 4.640 nan 0.000 0.204 74 D C 1.480 177.789 176.300 0.015 0.000 0.976 74 D CA 2.065 56.079 54.000 0.023 0.000 0.853 74 D CB 0.548 41.366 40.800 0.029 0.000 0.939 74 D HN -0.667 7.655 8.370 0.040 0.073 0.481 75 G N -2.323 106.487 108.800 0.016 0.000 2.159 75 G HA2 -0.337 nan 3.960 nan 0.000 0.227 75 G HA3 -0.337 nan 3.960 nan 0.000 0.227 75 G C -1.386 173.520 174.900 0.009 0.000 0.986 75 G CA 0.085 45.192 45.100 0.012 0.000 0.651 75 G HN 0.022 8.180 8.290 0.021 0.145 0.523 76 K N -0.555 119.850 120.400 0.008 0.000 2.376 76 K HA 0.326 nan 4.320 nan 0.000 0.257 76 K C -1.169 175.428 176.600 -0.004 0.000 0.939 76 K CA -1.754 54.535 56.287 0.003 0.000 0.809 76 K CB 1.419 33.921 32.500 0.004 0.000 1.121 76 K HN -0.450 7.752 8.250 0.012 0.055 0.425 77 K N 1.798 122.193 120.400 -0.007 0.000 2.118 77 K HA 0.459 nan 4.320 nan 0.000 0.264 77 K C -1.244 175.335 176.600 -0.034 0.000 1.000 77 K CA -0.567 55.711 56.287 -0.016 0.000 0.929 77 K CB 0.924 33.420 32.500 -0.006 0.000 1.021 77 K HN 0.184 8.432 8.250 -0.004 0.000 0.463 78 L N 0.756 121.945 121.223 -0.057 0.000 2.422 78 L HA 0.335 nan 4.340 nan 0.000 0.264 78 L C -2.224 174.596 176.870 -0.083 0.000 0.984 78 L CA -0.366 54.422 54.840 -0.087 0.000 0.819 78 L CB 4.224 46.187 42.059 -0.159 0.000 1.330 78 L HN 0.756 8.838 8.230 -0.054 0.115 0.410 79 K N 4.339 124.698 120.400 -0.067 0.000 2.221 79 K HA 0.933 nan 4.320 nan 0.000 0.258 79 K C -0.903 175.664 176.600 -0.054 0.000 0.944 79 K CA -1.333 54.926 56.287 -0.047 0.000 0.823 79 K CB 1.087 33.575 32.500 -0.020 0.000 1.113 79 K HN 0.234 8.447 8.250 -0.062 0.000 0.431 80 C N 1.325 120.598 119.300 -0.045 0.000 3.314 80 C HA 0.652 nan 4.460 nan 0.000 0.344 80 C C -1.598 173.391 174.990 -0.002 0.000 1.461 80 C CA -2.596 56.404 59.018 -0.029 0.000 1.249 80 C CB 3.460 31.163 27.740 -0.062 0.000 1.632 80 C HN 0.302 8.511 8.230 -0.035 0.000 0.452 81 T N 0.493 115.059 114.554 0.021 0.000 2.786 81 T HA 0.448 nan 4.350 nan 0.000 0.283 81 T C -1.901 172.828 174.700 0.049 0.000 0.992 81 T CA -0.070 62.059 62.100 0.047 0.000 0.954 81 T CB 0.967 69.876 68.868 0.067 0.000 0.934 81 T HN 0.555 8.813 8.240 0.030 0.000 0.440 82 V N 6.774 126.709 119.914 0.035 0.000 2.555 82 V HA 0.827 nan 4.120 nan 0.000 0.302 82 V C -2.601 173.530 176.094 0.061 0.000 1.038 82 V CA -2.416 59.861 62.300 -0.038 0.000 0.887 82 V CB 2.732 34.450 31.823 -0.175 0.000 0.991 82 V HN 0.196 8.422 8.190 0.059 0.000 0.434 83 H N 6.689 125.750 119.070 -0.014 0.000 2.717 83 H HA 0.485 nan 4.556 nan 0.000 0.366 83 H C -2.796 172.522 175.328 -0.018 0.000 1.132 83 H CA -2.099 53.951 56.048 0.003 0.000 1.180 83 H CB 3.167 32.930 29.762 0.001 0.000 1.678 83 H HN -0.007 8.007 8.280 -0.443 0.000 0.537 84 L N 3.005 124.273 121.223 0.076 0.000 2.272 84 L HA 0.240 nan 4.340 nan 0.000 0.284 84 L C -1.419 175.492 176.870 0.069 0.000 1.045 84 L CA -0.944 53.899 54.840 0.006 0.000 0.842 84 L CB 0.434 42.508 42.059 0.025 0.000 1.224 84 L HN 0.415 8.727 8.230 0.137 0.000 0.430 85 A N 7.331 130.192 122.820 0.069 0.000 2.273 85 A HA 0.316 nan 4.320 nan 0.000 0.320 85 A C -0.770 176.841 177.584 0.045 0.000 1.358 85 A CA -0.913 51.178 52.037 0.089 0.000 0.910 85 A CB 0.632 19.721 19.000 0.150 0.000 1.159 85 A HN 0.879 9.035 8.150 0.009 0.000 0.526 86 N N 3.642 122.369 118.700 0.045 0.000 2.735 86 N HA -0.350 nan 4.740 nan 0.000 0.248 86 N C -0.339 175.197 175.510 0.043 0.000 1.083 86 N CA 0.618 53.693 53.050 0.042 0.000 0.703 86 N CB -1.344 37.163 38.487 0.034 0.000 1.005 86 N HN 0.817 9.228 8.380 0.052 0.000 0.550 87 G N -8.009 100.815 108.800 0.040 0.000 2.159 87 G HA2 -0.461 nan 3.960 nan 0.000 0.256 87 G HA3 -0.461 nan 3.960 nan 0.000 0.256 87 G C -1.179 173.718 174.900 -0.005 0.000 0.977 87 G CA -0.079 45.050 45.100 0.049 0.000 0.652 87 G HN 0.001 8.301 8.290 0.038 0.013 0.531 88 K N 1.050 121.427 120.400 -0.039 0.000 2.265 88 K HA 0.300 nan 4.320 nan 0.000 0.267 88 K C -1.490 175.010 176.600 -0.167 0.000 0.994 88 K CA -2.090 54.150 56.287 -0.078 0.000 0.860 88 K CB 1.260 33.733 32.500 -0.045 0.000 1.099 88 K HN -0.504 7.535 8.250 -0.017 0.200 0.448 89 L N 7.548 128.632 121.223 -0.231 0.000 2.328 89 L HA 0.397 nan 4.340 nan 0.000 0.280 89 L C -1.366 175.336 176.870 -0.279 0.000 1.111 89 L CA -0.761 53.892 54.840 -0.310 0.000 0.909 89 L CB 0.135 41.960 42.059 -0.389 0.000 1.277 89 L HN 0.543 8.658 8.230 -0.192 0.000 0.433 90 V N 3.977 123.617 119.914 -0.456 0.000 2.539 90 V HA 0.532 nan 4.120 nan 0.000 0.292 90 V C -1.438 174.401 176.094 -0.426 0.000 1.045 90 V CA -1.525 60.537 62.300 -0.396 0.000 0.945 90 V CB 0.833 32.480 31.823 -0.293 0.000 0.993 90 V HN -0.380 7.431 8.190 -0.632 0.000 0.464 91 T N 6.325 120.781 114.554 -0.164 0.000 2.886 91 T HA 0.439 nan 4.350 nan 0.000 0.330 91 T C -2.778 171.922 174.700 0.000 0.000 1.488 91 T CA 0.269 62.340 62.100 -0.048 0.000 1.054 91 T CB 2.222 71.066 68.868 -0.040 0.000 1.348 91 T HN 0.080 8.244 8.240 -0.127 0.000 0.489 92 K N 4.098 124.538 120.400 0.067 0.000 2.546 92 K HA 0.667 nan 4.320 nan 0.000 0.264 92 K C -2.023 174.650 176.600 0.122 0.000 0.937 92 K CA -0.351 55.972 56.287 0.061 0.000 0.833 92 K CB 2.900 35.407 32.500 0.011 0.000 1.378 92 K HN 0.310 8.613 8.250 0.088 0.000 0.432 93 S N 2.941 118.736 115.700 0.158 0.000 2.903 93 S HA 0.324 nan 4.470 nan 0.000 0.314 93 S C 1.495 176.156 174.600 0.102 0.000 1.177 93 S CA -1.327 56.954 58.200 0.135 0.000 0.859 93 S CB 1.872 65.171 63.200 0.164 0.000 1.265 93 S HN 0.828 9.129 8.310 0.155 0.103 0.584 94 E N 2.447 122.698 120.200 0.084 0.000 2.055 94 E HA -0.266 nan 4.350 nan 0.000 0.209 94 E C 0.453 177.096 176.600 0.073 0.000 1.036 94 E CA 2.690 59.129 56.400 0.064 0.000 0.849 94 E CB 0.011 29.743 29.700 0.054 0.000 0.767 94 E HN 0.328 8.733 8.360 0.075 0.000 0.461 95 K N -2.389 118.076 120.400 0.107 0.000 2.934 95 K HA 0.191 nan 4.320 nan 0.000 0.210 95 K C -1.979 174.724 176.600 0.171 0.000 1.122 95 K CA -0.886 55.465 56.287 0.106 0.000 1.033 95 K CB 0.470 33.030 32.500 0.100 0.000 0.779 95 K HN -0.271 8.055 8.250 0.125 0.000 0.459 96 F N 0.609 120.551 119.950 -0.014 0.000 2.529 96 F HA 0.230 nan 4.527 nan 0.000 0.320 96 F C -2.456 173.314 175.800 -0.050 0.000 1.118 96 F CA -1.065 56.914 58.000 -0.035 0.000 0.915 96 F CB 3.009 41.993 39.000 -0.027 0.000 1.161 96 F HN -0.757 7.489 8.300 0.193 0.170 0.445 97 S N 7.469 122.697 115.700 -0.786 0.000 2.547 97 S HA 0.649 nan 4.470 nan 0.000 0.281 97 S C -2.395 171.723 174.600 -0.802 0.000 1.118 97 S CA -0.707 57.126 58.200 -0.613 0.000 0.947 97 S CB 2.611 65.608 63.200 -0.338 0.000 1.053 97 S HN 0.553 8.321 8.310 -0.903 0.000 0.482 98 H N 4.304 122.976 119.070 -0.663 0.000 2.782 98 H HA 0.528 nan 4.556 nan 0.000 0.347 98 H C -2.539 172.591 175.328 -0.329 0.000 1.038 98 H CA -0.573 55.157 56.048 -0.531 0.000 1.255 98 H CB 3.522 33.002 29.762 -0.469 0.000 1.623 98 H HN -0.104 7.962 8.280 -0.357 0.000 0.525 99 E N 4.081 123.885 120.200 -0.660 0.000 2.263 99 E HA 0.397 nan 4.350 nan 0.000 0.264 99 E C -1.742 174.569 176.600 -0.482 0.000 0.923 99 E CA -2.423 53.720 56.400 -0.428 0.000 0.802 99 E CB 3.383 32.888 29.700 -0.325 0.000 1.228 99 E HN -0.044 7.784 8.360 -0.886 0.000 0.417 100 Q N 1.808 121.457 119.800 -0.252 0.000 2.421 100 Q HA 0.297 nan 4.340 nan 0.000 0.280 100 Q C -2.040 173.888 176.000 -0.120 0.000 1.085 100 Q CA -1.095 54.609 55.803 -0.164 0.000 0.807 100 Q CB 4.219 32.940 28.738 -0.028 0.000 1.405 100 Q HN 0.249 8.402 8.270 -0.194 0.000 0.419 101 E N 1.232 121.360 120.200 -0.119 0.000 2.649 101 E HA 0.177 nan 4.350 nan 0.000 0.310 101 E C -2.056 174.467 176.600 -0.129 0.000 1.036 101 E CA -0.095 56.242 56.400 -0.105 0.000 0.772 101 E CB 2.503 32.132 29.700 -0.118 0.000 1.513 101 E HN 0.212 8.487 8.360 -0.141 0.000 0.384 102 V N 3.354 123.217 119.914 -0.085 0.000 2.304 102 V HA 0.402 nan 4.120 nan 0.000 0.269 102 V C -0.682 175.395 176.094 -0.028 0.000 1.036 102 V CA -1.075 61.152 62.300 -0.120 0.000 0.840 102 V CB -0.803 30.971 31.823 -0.081 0.000 1.036 102 V HN 0.179 8.353 8.190 -0.028 0.000 0.466 103 K N 7.415 127.798 120.400 -0.027 0.000 2.463 103 K HA 0.347 nan 4.320 nan 0.000 0.255 103 K C 0.531 177.162 176.600 0.053 0.000 0.942 103 K CA -0.918 55.379 56.287 0.017 0.000 0.814 103 K CB 2.377 34.876 32.500 -0.002 0.000 1.122 103 K HN 0.304 8.513 8.250 -0.068 0.000 0.425 104 G N 7.278 116.124 108.800 0.077 0.000 2.846 104 G HA2 -0.467 nan 3.960 nan 0.000 0.317 104 G HA3 -0.467 nan 3.960 nan 0.000 0.317 104 G C 0.083 175.075 174.900 0.153 0.000 1.210 104 G CA 1.768 46.923 45.100 0.091 0.000 0.972 104 G HN 0.574 8.907 8.290 0.072 0.000 0.567 105 N N 4.492 123.292 118.700 0.167 0.000 2.451 105 N HA 0.181 nan 4.740 nan 0.000 0.271 105 N C -2.577 173.147 175.510 0.358 0.000 1.410 105 N CA -0.065 53.140 53.050 0.259 0.000 0.884 105 N CB 1.864 40.432 38.487 0.135 0.000 1.332 105 N HN 0.135 8.588 8.380 0.122 0.000 0.498 106 E N -0.695 119.643 120.200 0.229 0.000 2.290 106 E HA 0.344 nan 4.350 nan 0.000 0.274 106 E C -3.033 173.448 176.600 -0.199 0.000 0.889 106 E CA -0.333 56.114 56.400 0.079 0.000 0.760 106 E CB 3.635 33.358 29.700 0.037 0.000 1.206 106 E HN -0.555 7.904 8.360 0.166 0.000 0.419 107 M N 7.455 126.797 119.600 -0.430 0.000 2.018 107 M HA 0.576 nan 4.480 nan 0.000 0.311 107 M C -2.309 173.775 176.300 -0.361 0.000 0.928 107 M CA -1.115 53.827 55.300 -0.596 0.000 0.911 107 M CB 2.986 34.836 32.600 -1.249 0.000 1.447 107 M HN 0.514 8.620 8.290 -0.305 0.000 0.407 108 V N 2.658 122.418 119.914 -0.256 0.000 2.357 108 V HA 0.550 nan 4.120 nan 0.000 0.284 108 V C -1.603 174.359 176.094 -0.221 0.000 1.018 108 V CA -2.943 59.230 62.300 -0.212 0.000 0.841 108 V CB -1.001 30.719 31.823 -0.171 0.000 0.991 108 V HN 0.271 8.320 8.190 -0.235 0.000 0.437 109 E N 3.698 123.758 120.200 -0.233 0.000 2.281 109 E HA 0.595 nan 4.350 nan 0.000 0.262 109 E C -1.000 175.396 176.600 -0.340 0.000 0.933 109 E CA -2.931 53.285 56.400 -0.306 0.000 0.809 109 E CB 3.228 32.752 29.700 -0.293 0.000 1.242 109 E HN -0.266 7.966 8.360 -0.212 0.000 0.418 110 T N -0.983 113.286 114.554 -0.475 0.000 2.812 110 T HA 0.752 nan 4.350 nan 0.000 0.282 110 T C -0.850 173.510 174.700 -0.565 0.000 0.990 110 T CA -0.963 60.874 62.100 -0.438 0.000 0.960 110 T CB 0.610 69.260 68.868 -0.362 0.000 0.948 110 T HN 0.069 7.940 8.240 -0.615 0.000 0.438 111 I N 4.258 124.485 120.570 -0.572 0.000 2.436 111 I HA 0.554 nan 4.170 nan 0.000 0.289 111 I C -0.962 174.537 176.117 -1.029 0.000 1.010 111 I CA -1.380 59.469 61.300 -0.752 0.000 1.098 111 I CB 2.305 39.843 38.000 -0.771 0.000 1.266 111 I HN 0.887 8.784 8.210 -0.522 0.000 0.434 112 T N 9.448 123.544 114.554 -0.763 0.000 2.891 112 T HA 0.572 nan 4.350 nan 0.000 0.315 112 T C -0.751 173.803 174.700 -0.245 0.000 1.054 112 T CA -0.371 61.436 62.100 -0.489 0.000 0.958 112 T CB -1.241 67.439 68.868 -0.313 0.000 1.008 112 T HN 0.176 7.955 8.240 -0.769 0.000 0.521 113 F N 1.645 121.531 119.950 -0.106 0.000 2.551 113 F HA 0.436 nan 4.527 nan 0.000 0.316 113 F C 0.775 176.649 175.800 0.124 0.000 1.089 113 F CA -3.268 54.687 58.000 -0.076 0.000 0.915 113 F CB 1.365 40.119 39.000 -0.410 0.000 1.186 113 F HN -0.434 7.646 8.300 -0.365 0.000 0.456 114 G N 2.755 111.891 108.800 0.560 0.000 3.078 114 G HA2 -0.471 nan 3.960 nan 0.000 0.227 114 G HA3 -0.471 nan 3.960 nan 0.000 0.227 114 G C -0.278 174.802 174.900 0.301 0.000 1.306 114 G CA 1.054 46.463 45.100 0.517 0.000 0.841 114 G HN 0.618 9.188 8.290 0.468 0.000 0.530 115 G N -0.886 108.082 108.800 0.281 0.000 3.989 115 G HA2 -0.067 nan 3.960 nan 0.000 0.183 115 G HA3 -0.067 nan 3.960 nan 0.000 0.183 115 G C -1.018 173.957 174.900 0.124 0.000 0.892 115 G CA -0.081 45.117 45.100 0.163 0.000 0.914 115 G HN -0.122 8.281 8.290 0.355 0.099 0.347 116 V N 1.351 121.368 119.914 0.172 0.000 3.134 116 V HA 0.274 nan 4.120 nan 0.000 0.313 116 V C -1.801 174.323 176.094 0.050 0.000 1.069 116 V CA -1.717 60.650 62.300 0.113 0.000 1.048 116 V CB 2.257 34.169 31.823 0.148 0.000 1.119 116 V HN -0.257 8.089 8.190 0.260 0.000 0.461 117 T N 3.651 118.188 114.554 -0.030 0.000 2.771 117 T HA 0.398 nan 4.350 nan 0.000 0.281 117 T C -1.218 173.409 174.700 -0.121 0.000 0.982 117 T CA -0.651 61.355 62.100 -0.157 0.000 0.978 117 T CB 0.282 69.045 68.868 -0.175 0.000 0.930 117 T HN 0.054 8.287 8.240 -0.011 0.000 0.447 118 L N 6.339 127.438 121.223 -0.207 0.000 2.331 118 L HA 0.533 nan 4.340 nan 0.000 0.275 118 L C -1.886 174.874 176.870 -0.184 0.000 1.022 118 L CA -1.407 53.381 54.840 -0.087 0.000 0.812 118 L CB 3.469 45.627 42.059 0.166 0.000 1.257 118 L HN 0.752 8.706 8.230 -0.460 0.000 0.435 119 I N 1.899 122.379 120.570 -0.149 0.000 2.406 119 I HA 0.404 nan 4.170 nan 0.000 0.290 119 I C -1.729 174.281 176.117 -0.177 0.000 0.999 119 I CA -1.218 59.975 61.300 -0.177 0.000 1.124 119 I CB 1.420 39.324 38.000 -0.161 0.000 1.289 119 I HN 0.297 8.435 8.210 -0.119 0.000 0.441 120 R N 7.598 127.993 120.500 -0.174 0.000 2.387 120 R HA 0.355 nan 4.340 nan 0.000 0.314 120 R C -2.408 173.785 176.300 -0.179 0.000 0.958 120 R CA -2.385 53.618 56.100 -0.162 0.000 0.846 120 R CB 2.834 33.078 30.300 -0.094 0.000 1.147 120 R HN 0.369 8.528 8.270 -0.184 0.000 0.447 121 R N 5.890 126.258 120.500 -0.220 0.000 2.207 121 R HA 0.275 nan 4.340 nan 0.000 0.334 121 R C -1.241 174.986 176.300 -0.122 0.000 1.013 121 R CA -0.568 55.394 56.100 -0.230 0.000 0.858 121 R CB 1.013 31.089 30.300 -0.374 0.000 1.094 121 R HN 0.664 8.779 8.270 -0.258 0.000 0.457 122 S N 8.834 124.497 115.700 -0.061 0.000 2.448 122 S HA 0.588 nan 4.470 nan 0.000 0.320 122 S C -1.610 173.155 174.600 0.276 0.000 1.071 122 S CA -0.747 57.509 58.200 0.093 0.000 1.113 122 S CB 0.396 63.544 63.200 -0.085 0.000 0.972 122 S HN 0.480 8.706 8.310 -0.140 0.000 0.465 123 K N 4.348 124.994 120.400 0.411 0.000 2.210 123 K HA 0.780 nan 4.320 nan 0.000 0.236 123 K C -0.362 176.455 176.600 0.361 0.000 1.016 123 K CA -1.835 54.693 56.287 0.401 0.000 0.913 123 K CB 1.986 34.699 32.500 0.355 0.000 1.141 123 K HN 0.901 9.304 8.250 0.418 0.097 0.462 124 R N -1.151 119.455 120.500 0.176 0.000 4.576 124 R HA -0.078 nan 4.340 nan 0.000 0.185 124 R C -0.955 175.311 176.300 -0.056 0.000 1.837 124 R CA -0.176 55.888 56.100 -0.060 0.000 1.520 124 R CB -2.273 27.968 30.300 -0.099 0.000 1.403 124 R HN 0.290 8.670 8.270 0.183 0.000 0.831 125 V N 0.000 119.906 119.914 -0.013 0.000 2.409 125 V HA 0.000 nan 4.120 nan 0.000 0.244 125 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 125 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 125 V HN 0.000 8.143 8.190 0.052 0.078 0.556