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 1lsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 2 V N 6.206 126.125 119.914 0.008 0.000 2.334 2 V HA 0.418 nan 4.120 nan 0.000 0.267 2 V C -0.604 175.520 176.094 0.050 0.000 1.040 2 V CA -0.643 61.718 62.300 0.103 0.000 0.866 2 V CB -0.636 31.242 31.823 0.091 0.000 1.019 2 V HN 0.360 8.532 8.190 -0.031 0.000 0.468 3 F N 8.797 128.790 119.950 0.072 0.000 2.529 3 F HA -0.145 nan 4.527 nan 0.000 0.365 3 F C 0.719 176.502 175.800 -0.027 0.000 1.102 3 F CA 1.238 59.230 58.000 -0.013 0.000 1.271 3 F CB 0.965 39.902 39.000 -0.104 0.000 1.120 3 F HN 0.573 9.186 8.300 0.522 0.000 0.579 4 G N 2.493 111.347 108.800 0.090 0.000 2.569 4 G HA2 0.082 nan 3.960 nan 0.000 0.249 4 G HA3 0.082 nan 3.960 nan 0.000 0.249 4 G C -0.350 174.462 174.900 -0.148 0.000 1.216 4 G CA -0.820 44.306 45.100 0.045 0.000 0.845 4 G HN 0.216 8.827 8.290 0.029 -0.303 0.568 5 R N 0.848 121.247 120.500 -0.169 0.000 2.097 5 R HA -0.322 nan 4.340 nan 0.000 0.236 5 R C 1.926 178.108 176.300 -0.196 0.000 1.135 5 R CA 3.645 59.546 56.100 -0.332 0.000 0.934 5 R CB -0.028 30.345 30.300 0.120 0.000 0.846 5 R HN 0.405 8.701 8.270 0.043 0.000 0.431 6 c N -2.640 115.930 118.600 -0.049 0.000 2.435 6 c HA -0.150 nan 4.570 nan 0.000 0.279 6 c C 2.303 176.384 174.090 -0.014 0.000 1.321 6 c CA 2.628 58.946 56.329 -0.018 0.000 1.752 6 c CB -1.521 40.994 42.510 0.009 0.000 1.959 6 c HN 0.432 8.655 8.230 -0.012 0.000 0.500 7 E N 0.930 121.137 120.200 0.010 0.000 2.077 7 E HA -0.307 nan 4.350 nan 0.000 0.193 7 E C 1.800 178.488 176.600 0.148 0.000 0.989 7 E CA 2.974 59.432 56.400 0.097 0.000 0.800 7 E CB -0.272 29.506 29.700 0.129 0.000 0.746 7 E HN -0.504 7.857 8.360 0.002 0.000 0.452 8 L N -0.617 120.602 121.223 -0.008 0.000 2.072 8 L HA -0.255 nan 4.340 nan 0.000 0.205 8 L C 1.396 178.119 176.870 -0.244 0.000 1.079 8 L CA 2.762 57.403 54.840 -0.331 0.000 0.752 8 L CB -0.470 41.204 42.059 -0.640 0.000 0.906 8 L HN 0.134 8.317 8.230 -0.079 0.000 0.436 9 A N -1.141 121.581 122.820 -0.163 0.000 1.917 9 A HA -0.475 nan 4.320 nan 0.000 0.219 9 A C 1.831 179.382 177.584 -0.054 0.000 1.182 9 A CA 3.311 55.300 52.037 -0.080 0.000 0.633 9 A CB -1.178 17.807 19.000 -0.024 0.000 0.819 9 A HN 0.254 8.291 8.150 -0.187 0.000 0.448 10 A N -2.197 120.603 122.820 -0.033 0.000 1.865 10 A HA -0.361 nan 4.320 nan 0.000 0.217 10 A C 1.832 179.403 177.584 -0.021 0.000 1.191 10 A CA 2.940 54.968 52.037 -0.014 0.000 0.623 10 A CB -0.756 18.251 19.000 0.012 0.000 0.826 10 A HN -0.023 8.108 8.150 -0.028 0.002 0.444 11 A N -1.410 121.404 122.820 -0.010 0.000 1.865 11 A HA -0.401 nan 4.320 nan 0.000 0.217 11 A C 2.239 179.844 177.584 0.034 0.000 1.191 11 A CA 3.104 55.155 52.037 0.023 0.000 0.623 11 A CB -0.748 18.222 19.000 -0.051 0.000 0.826 11 A HN -0.376 7.771 8.150 -0.005 0.000 0.444 12 M N -2.247 117.294 119.600 -0.098 0.000 2.117 12 M HA -0.450 nan 4.480 nan 0.000 0.262 12 M C 2.161 178.385 176.300 -0.127 0.000 1.065 12 M CA 3.935 59.142 55.300 -0.155 0.000 1.114 12 M CB -0.066 32.398 32.600 -0.227 0.000 1.361 12 M HN -0.041 8.156 8.290 -0.155 0.000 0.408 13 K N -0.226 120.123 120.400 -0.085 0.000 2.009 13 K HA -0.373 nan 4.320 nan 0.000 0.210 13 K C 2.613 179.164 176.600 -0.081 0.000 1.049 13 K CA 3.564 59.812 56.287 -0.064 0.000 0.929 13 K CB -0.200 32.279 32.500 -0.034 0.000 0.714 13 K HN -0.104 8.101 8.250 -0.075 0.000 0.440 14 R N -1.133 119.305 120.500 -0.103 0.000 2.127 14 R HA -0.278 nan 4.340 nan 0.000 0.238 14 R C 2.018 178.145 176.300 -0.289 0.000 1.134 14 R CA 2.624 58.613 56.100 -0.185 0.000 0.975 14 R CB -0.221 29.947 30.300 -0.219 0.000 0.865 14 R HN -0.207 8.015 8.270 -0.081 0.000 0.447 15 H N -4.781 114.212 119.070 -0.128 0.000 2.547 15 H HA 0.098 nan 4.556 nan 0.000 0.266 15 H C -0.277 174.941 175.328 -0.183 0.000 0.988 15 H CA 0.863 56.817 56.048 -0.156 0.000 1.147 15 H CB 0.269 29.910 29.762 -0.200 0.000 1.365 15 H HN -0.501 7.717 8.280 -0.083 0.012 0.589 16 G N -1.805 106.944 108.800 -0.084 0.000 2.132 16 G HA2 -0.336 nan 3.960 nan 0.000 0.228 16 G HA3 -0.336 nan 3.960 nan 0.000 0.228 16 G C -0.115 174.713 174.900 -0.119 0.000 1.000 16 G CA 0.406 45.463 45.100 -0.072 0.000 0.693 16 G HN -0.010 8.027 8.290 -0.089 0.200 0.515 17 L N -1.717 119.349 121.223 -0.261 0.000 2.418 17 L HA 0.099 nan 4.340 nan 0.000 0.218 17 L C 0.067 176.831 176.870 -0.177 0.000 1.125 17 L CA 0.522 55.072 54.840 -0.483 0.000 0.835 17 L CB 0.311 41.750 42.059 -1.032 0.000 0.953 17 L HN -0.053 8.037 8.230 -0.235 0.000 0.454 18 D N -0.847 119.539 120.400 -0.024 0.000 2.426 18 D HA -0.275 nan 4.640 nan 0.000 0.261 18 D C 0.137 176.530 176.300 0.154 0.000 1.245 18 D CA 1.245 55.314 54.000 0.114 0.000 0.917 18 D CB -1.241 39.597 40.800 0.064 0.000 1.123 18 D HN -0.232 8.095 8.370 -0.072 0.000 0.508 19 N N -1.978 116.860 118.700 0.230 0.000 2.778 19 N HA -0.518 nan 4.740 nan 0.000 0.249 19 N C -0.719 174.924 175.510 0.221 0.000 1.069 19 N CA 1.401 54.565 53.050 0.189 0.000 0.831 19 N CB -1.963 36.577 38.487 0.089 0.000 1.142 19 N HN 0.176 8.736 8.380 0.301 0.000 0.573 20 Y N 3.171 123.581 120.300 0.184 0.000 2.632 20 Y HA -0.343 nan 4.550 nan 0.000 0.329 20 Y C 0.152 176.230 175.900 0.296 0.000 1.174 20 Y CA 2.222 60.417 58.100 0.159 0.000 1.469 20 Y CB 0.348 38.829 38.460 0.036 0.000 1.242 20 Y HN -0.255 8.086 8.280 0.403 0.180 0.540 21 R N 5.060 125.389 120.500 -0.285 0.000 3.627 21 R HA -0.453 nan 4.340 nan 0.000 0.281 21 R C -0.123 176.173 176.300 -0.006 0.000 1.140 21 R CA 0.768 56.823 56.100 -0.074 0.000 0.761 21 R CB -3.025 27.371 30.300 0.159 0.000 1.181 21 R HN 0.778 8.602 8.270 -0.742 0.000 0.472 22 G N -6.278 102.489 108.800 -0.055 0.000 2.179 22 G HA2 -0.373 nan 3.960 nan 0.000 0.260 22 G HA3 -0.373 nan 3.960 nan 0.000 0.260 22 G C -0.471 174.285 174.900 -0.241 0.000 0.977 22 G CA 0.142 45.144 45.100 -0.164 0.000 0.641 22 G HN -0.170 8.061 8.290 -0.029 0.042 0.533 23 Y N 2.215 122.573 120.300 0.097 0.000 2.452 23 Y HA -0.010 nan 4.550 nan 0.000 0.348 23 Y C -0.368 175.640 175.900 0.181 0.000 0.985 23 Y CA -1.768 56.364 58.100 0.052 0.000 1.214 23 Y CB -0.518 37.821 38.460 -0.202 0.000 1.136 23 Y HN -0.556 7.732 8.280 0.295 0.168 0.523 24 S N 3.813 119.642 115.700 0.215 0.000 2.563 24 S HA -0.191 nan 4.470 nan 0.000 0.284 24 S C 1.120 175.907 174.600 0.312 0.000 1.331 24 S CA -0.316 58.018 58.200 0.224 0.000 1.047 24 S CB 0.998 64.291 63.200 0.155 0.000 0.859 24 S HN 0.295 8.684 8.310 0.131 0.000 0.514 25 L N 3.687 125.085 121.223 0.291 0.000 2.103 25 L HA -0.369 nan 4.340 nan 0.000 0.215 25 L C 1.313 178.335 176.870 0.253 0.000 1.080 25 L CA 3.067 58.081 54.840 0.290 0.000 0.764 25 L CB -0.356 41.796 42.059 0.155 0.000 0.890 25 L HN 0.727 9.091 8.230 0.223 0.000 0.435 26 G N -3.852 105.079 108.800 0.218 0.000 2.469 26 G HA2 -0.541 nan 3.960 nan 0.000 0.219 26 G HA3 -0.541 nan 3.960 nan 0.000 0.219 26 G C 1.196 176.212 174.900 0.194 0.000 1.150 26 G CA 2.292 47.537 45.100 0.242 0.000 0.763 26 G HN 0.191 8.584 8.290 0.202 0.019 0.561 27 N N 2.492 121.284 118.700 0.154 0.000 2.043 27 N HA -0.311 nan 4.740 nan 0.000 0.193 27 N C 2.130 177.530 175.510 -0.184 0.000 1.037 27 N CA 3.594 56.682 53.050 0.063 0.000 0.851 27 N CB -0.225 38.229 38.487 -0.055 0.000 1.027 27 N HN -0.129 8.263 8.380 0.178 0.095 0.422 28 W N -1.160 120.077 121.300 -0.104 0.000 2.388 28 W HA -0.236 nan 4.660 nan 0.000 0.294 28 W C 2.304 178.688 176.519 -0.226 0.000 1.212 28 W CA 3.620 60.813 57.345 -0.254 0.000 1.271 28 W CB -0.127 29.192 29.460 -0.236 0.000 1.126 28 W HN -0.670 7.465 8.180 -0.075 0.000 0.535 29 V N -0.191 119.757 119.914 0.056 0.000 2.358 29 V HA -0.516 nan 4.120 nan 0.000 0.246 29 V C 1.609 177.527 176.094 -0.293 0.000 1.047 29 V CA 4.566 66.846 62.300 -0.033 0.000 1.035 29 V CB -1.115 30.748 31.823 0.067 0.000 0.658 29 V HN 0.477 8.745 8.190 0.131 0.000 0.452 30 c N -0.194 118.102 118.600 -0.507 0.000 2.432 30 c HA -0.443 nan 4.570 nan 0.000 0.277 30 c C 1.601 175.362 174.090 -0.549 0.000 1.249 30 c CA 4.126 59.877 56.329 -0.962 0.000 1.725 30 c CB -2.380 39.843 42.510 -0.478 0.000 2.028 30 c HN -0.030 8.046 8.230 -0.256 0.000 0.477 31 A N -0.612 122.081 122.820 -0.213 0.000 1.865 31 A HA -0.407 nan 4.320 nan 0.000 0.217 31 A C 1.627 179.094 177.584 -0.195 0.000 1.191 31 A CA 3.346 55.301 52.037 -0.136 0.000 0.623 31 A CB -0.837 17.968 19.000 -0.326 0.000 0.826 31 A HN 0.087 8.149 8.150 -0.148 0.000 0.444 32 A N -1.794 120.917 122.820 -0.183 0.000 1.908 32 A HA -0.377 nan 4.320 nan 0.000 0.218 32 A C 2.038 179.476 177.584 -0.244 0.000 1.181 32 A CA 3.091 55.078 52.037 -0.084 0.000 0.627 32 A CB -0.814 18.245 19.000 0.098 0.000 0.818 32 A HN -0.257 7.793 8.150 -0.167 0.000 0.445 33 K N -0.316 119.726 120.400 -0.596 0.000 2.020 33 K HA -0.304 nan 4.320 nan 0.000 0.212 33 K C 2.630 178.739 176.600 -0.818 0.000 1.050 33 K CA 2.577 58.120 56.287 -1.240 0.000 0.929 33 K CB -0.204 31.286 32.500 -1.683 0.000 0.714 33 K HN -0.234 7.762 8.250 -0.423 0.000 0.443 34 F N -3.958 115.807 119.950 -0.307 0.000 2.615 34 F HA -0.039 nan 4.527 nan 0.000 0.297 34 F C 1.857 177.606 175.800 -0.084 0.000 1.124 34 F CA 1.639 59.544 58.000 -0.160 0.000 1.451 34 F CB -0.256 38.680 39.000 -0.107 0.000 1.103 34 F HN -0.496 7.318 8.300 -0.809 0.000 0.569 35 E N -1.807 118.428 120.200 0.060 0.000 2.076 35 E HA -0.077 nan 4.350 nan 0.000 0.190 35 E C 1.344 177.969 176.600 0.042 0.000 0.979 35 E CA 2.239 58.688 56.400 0.083 0.000 0.807 35 E CB 0.822 30.587 29.700 0.110 0.000 0.761 35 E HN 0.058 8.407 8.360 -0.018 0.000 0.454 36 S N -5.144 110.547 115.700 -0.014 0.000 2.787 36 S HA 0.084 nan 4.470 nan 0.000 0.255 36 S C 0.018 174.587 174.600 -0.050 0.000 1.051 36 S CA -0.019 58.181 58.200 0.000 0.000 1.124 36 S CB 2.573 65.801 63.200 0.048 0.000 1.104 36 S HN -0.089 8.182 8.310 -0.066 0.000 0.623 37 N N 2.877 121.456 118.700 -0.201 0.000 2.710 37 N HA -0.332 nan 4.740 nan 0.000 0.249 37 N C -0.965 174.427 175.510 -0.197 0.000 1.059 37 N CA 1.457 54.297 53.050 -0.350 0.000 0.720 37 N CB -0.758 37.634 38.487 -0.159 0.000 0.983 37 N HN -0.134 8.016 8.380 -0.236 0.089 0.544 38 F N -10.649 109.296 119.950 -0.008 0.000 2.953 38 F HA -0.495 nan 4.527 nan 0.000 0.292 38 F C -1.424 174.462 175.800 0.142 0.000 0.747 38 F CA 0.302 58.333 58.000 0.051 0.000 1.222 38 F CB -2.973 36.080 39.000 0.089 0.000 1.457 38 F HN -0.321 7.888 8.300 -0.082 0.042 0.383 39 N N 0.561 119.398 118.700 0.227 0.000 2.439 39 N HA 0.281 nan 4.740 nan 0.000 0.249 39 N C 1.434 177.045 175.510 0.169 0.000 1.003 39 N CA -0.783 52.375 53.050 0.181 0.000 0.942 39 N CB 1.221 39.774 38.487 0.109 0.000 1.115 39 N HN -0.718 7.574 8.380 0.148 0.176 0.505 40 T N 4.099 118.774 114.554 0.202 0.000 2.849 40 T HA -0.234 nan 4.350 nan 0.000 0.270 40 T C 1.285 176.064 174.700 0.131 0.000 1.066 40 T CA 2.719 64.922 62.100 0.171 0.000 1.130 40 T CB -0.288 68.697 68.868 0.195 0.000 0.864 40 T HN 0.896 9.284 8.240 0.246 0.000 0.481 41 Q N -0.501 119.367 119.800 0.114 0.000 2.444 41 Q HA -0.031 nan 4.340 nan 0.000 0.206 41 Q C -0.059 175.997 176.000 0.094 0.000 0.948 41 Q CA -0.275 55.589 55.803 0.101 0.000 0.946 41 Q CB 0.105 28.890 28.738 0.079 0.000 1.027 41 Q HN -0.548 7.989 8.270 0.113 -0.199 0.513 42 A N 1.275 124.145 122.820 0.084 0.000 2.546 42 A HA -0.052 nan 4.320 nan 0.000 0.243 42 A C -1.572 176.030 177.584 0.030 0.000 1.063 42 A CA 1.463 53.532 52.037 0.053 0.000 0.757 42 A CB 0.914 19.943 19.000 0.048 0.000 0.991 42 A HN -0.604 7.552 8.150 0.094 0.050 0.503 43 T N -2.450 112.093 114.554 -0.018 0.000 2.912 43 T HA 0.581 nan 4.350 nan 0.000 0.299 43 T C -1.347 173.287 174.700 -0.111 0.000 1.052 43 T CA -2.218 59.807 62.100 -0.126 0.000 0.996 43 T CB 2.629 71.421 68.868 -0.127 0.000 1.070 43 T HN -0.072 8.168 8.240 0.001 0.000 0.465 44 N N 0.609 119.208 118.700 -0.168 0.000 2.516 44 N HA 0.074 nan 4.740 nan 0.000 0.268 44 N C -1.867 173.573 175.510 -0.116 0.000 1.096 44 N CA 0.082 53.068 53.050 -0.107 0.000 0.954 44 N CB 1.900 40.357 38.487 -0.050 0.000 1.676 44 N HN 0.245 8.479 8.380 -0.243 0.000 0.490 45 R N 0.783 121.233 120.500 -0.083 0.000 2.438 45 R HA 0.044 nan 4.340 nan 0.000 0.287 45 R C -0.411 175.866 176.300 -0.039 0.000 1.077 45 R CA 0.071 56.133 56.100 -0.065 0.000 1.034 45 R CB 0.764 31.040 30.300 -0.041 0.000 0.993 45 R HN 0.483 8.716 8.270 -0.063 0.000 0.459 46 N N 4.362 123.043 118.700 -0.031 0.000 2.445 46 N HA 0.191 nan 4.740 nan 0.000 0.264 46 N C 1.096 176.599 175.510 -0.011 0.000 1.227 46 N CA 0.422 53.465 53.050 -0.013 0.000 0.963 46 N CB 0.959 39.445 38.487 -0.002 0.000 1.188 46 N HN 0.127 8.377 8.380 -0.040 0.106 0.491 47 T N -3.792 110.760 114.554 -0.004 0.000 2.803 47 T HA -0.271 nan 4.350 nan 0.000 0.269 47 T C 0.209 174.902 174.700 -0.010 0.000 1.052 47 T CA 2.388 64.485 62.100 -0.005 0.000 1.136 47 T CB -0.729 68.138 68.868 -0.001 0.000 0.864 47 T HN 0.388 8.628 8.240 0.001 0.000 0.467 48 D N -0.199 120.193 120.400 -0.013 0.000 2.336 48 D HA -0.013 nan 4.640 nan 0.000 0.229 48 D C 1.145 177.423 176.300 -0.036 0.000 1.061 48 D CA -1.012 52.973 54.000 -0.025 0.000 0.875 48 D CB -1.219 39.564 40.800 -0.029 0.000 0.904 48 D HN -0.306 8.046 8.370 -0.008 0.013 0.525 49 G N -0.764 108.019 108.800 -0.028 0.000 2.241 49 G HA2 -0.430 nan 3.960 nan 0.000 0.244 49 G HA3 -0.430 nan 3.960 nan 0.000 0.244 49 G C -0.388 174.497 174.900 -0.027 0.000 0.998 49 G CA 0.202 45.285 45.100 -0.028 0.000 0.621 49 G HN -0.215 7.964 8.290 -0.021 0.098 0.519 50 S N 1.449 117.129 115.700 -0.033 0.000 2.634 50 S HA 0.285 nan 4.470 nan 0.000 0.261 50 S C -0.647 173.946 174.600 -0.011 0.000 1.271 50 S CA -0.175 58.014 58.200 -0.017 0.000 0.985 50 S CB 1.523 64.703 63.200 -0.032 0.000 0.968 50 S HN -0.528 7.963 8.310 -0.040 -0.205 0.568 51 T N 0.722 115.279 114.554 0.006 0.000 2.906 51 T HA 0.464 nan 4.350 nan 0.000 0.295 51 T C -2.015 172.576 174.700 -0.181 0.000 1.061 51 T CA 0.023 62.046 62.100 -0.128 0.000 1.000 51 T CB 3.154 71.884 68.868 -0.230 0.000 1.103 51 T HN 0.472 8.755 8.240 0.073 0.000 0.486 52 D N 2.976 123.199 120.400 -0.296 0.000 2.256 52 D HA 0.704 nan 4.640 nan 0.000 0.246 52 D C -1.319 174.741 176.300 -0.400 0.000 1.042 52 D CA -1.478 52.416 54.000 -0.177 0.000 0.841 52 D CB 2.839 43.622 40.800 -0.028 0.000 1.223 52 D HN 0.420 8.638 8.370 -0.252 0.000 0.470 53 Y N 0.673 121.028 120.300 0.093 0.000 2.376 53 Y HA 0.492 nan 4.550 nan 0.000 0.340 53 Y C 0.054 176.005 175.900 0.085 0.000 0.965 53 Y CA -1.144 57.004 58.100 0.081 0.000 1.078 53 Y CB 2.896 41.399 38.460 0.072 0.000 1.193 53 Y HN 0.251 8.552 8.280 0.230 0.117 0.452 54 G N 4.269 113.196 108.800 0.211 0.000 2.632 54 G HA2 -0.445 nan 3.960 nan 0.000 0.224 54 G HA3 -0.445 nan 3.960 nan 0.000 0.224 54 G C 0.033 175.002 174.900 0.115 0.000 1.341 54 G CA 0.103 45.296 45.100 0.156 0.000 0.880 54 G HN 0.670 9.072 8.290 0.186 0.000 0.566 55 I N 2.130 122.752 120.570 0.087 0.000 2.335 55 I HA -0.232 nan 4.170 nan 0.000 0.251 55 I C 0.155 176.300 176.117 0.046 0.000 1.129 55 I CA 2.186 63.520 61.300 0.056 0.000 1.402 55 I CB 0.544 38.535 38.000 -0.016 0.000 1.069 55 I HN 0.361 8.619 8.210 0.081 0.000 0.424 56 L N -2.941 118.331 121.223 0.082 0.000 3.168 56 L HA 0.160 nan 4.340 nan 0.000 0.277 56 L C -1.454 175.617 176.870 0.334 0.000 1.245 56 L CA -1.579 53.343 54.840 0.137 0.000 1.035 56 L CB -0.118 41.984 42.059 0.072 0.000 1.399 56 L HN -0.315 7.950 8.230 0.091 0.020 0.580 57 Q N -3.032 116.901 119.800 0.221 0.000 2.431 57 Q HA -0.492 nan 4.340 nan 0.000 0.344 57 Q C -0.651 175.483 176.000 0.225 0.000 1.384 57 Q CA 1.314 57.237 55.803 0.200 0.000 0.984 57 Q CB -2.874 25.968 28.738 0.173 0.000 1.204 57 Q HN -0.369 7.816 8.270 0.161 0.182 0.392 58 I N 0.386 121.106 120.570 0.250 0.000 2.452 58 I HA -0.176 nan 4.170 nan 0.000 0.287 58 I C -0.483 175.828 176.117 0.324 0.000 1.079 58 I CA 0.180 61.629 61.300 0.248 0.000 1.387 58 I CB 0.231 38.364 38.000 0.222 0.000 1.404 58 I HN -0.090 8.270 8.210 0.251 0.000 0.522 59 N N 8.254 127.163 118.700 0.349 0.000 2.475 59 N HA -0.025 nan 4.740 nan 0.000 0.267 59 N C 0.674 176.388 175.510 0.341 0.000 1.169 59 N CA 0.328 53.581 53.050 0.338 0.000 0.947 59 N CB 0.799 39.498 38.487 0.352 0.000 1.061 59 N HN 0.435 9.006 8.380 0.319 0.000 0.466 60 S N 6.522 122.380 115.700 0.264 0.000 2.555 60 S HA -0.184 nan 4.470 nan 0.000 0.230 60 S C 1.756 176.350 174.600 -0.009 0.000 0.978 60 S CA 2.493 60.800 58.200 0.179 0.000 0.934 60 S CB 0.187 63.541 63.200 0.256 0.000 0.766 60 S HN 0.799 9.264 8.310 0.258 0.000 0.533 61 R N 1.968 122.401 120.500 -0.110 0.000 2.119 61 R HA -0.168 nan 4.340 nan 0.000 0.222 61 R C 1.208 177.029 176.300 -0.798 0.000 1.088 61 R CA 3.355 59.181 56.100 -0.457 0.000 0.984 61 R CB 0.156 30.123 30.300 -0.556 0.000 0.884 61 R HN -0.445 8.044 8.270 -0.001 -0.220 0.447 62 W N -4.772 116.341 121.300 -0.312 0.000 3.231 62 W HA 0.204 nan 4.660 nan 0.000 0.234 62 W C 1.796 177.878 176.519 -0.728 0.000 1.099 62 W CA 1.344 58.288 57.345 -0.668 0.000 1.467 62 W CB 1.623 30.346 29.460 -1.227 0.000 0.800 62 W HN -0.745 7.343 8.180 -0.153 0.000 0.739 63 W N -2.926 118.504 121.300 0.217 0.000 2.842 63 W HA 0.214 nan 4.660 nan 0.000 0.267 63 W C -0.458 176.105 176.519 0.072 0.000 1.219 63 W CA 1.687 59.109 57.345 0.129 0.000 1.458 63 W CB 2.444 31.968 29.460 0.107 0.000 1.006 63 W HN -0.114 8.116 8.180 0.083 0.000 0.603 64 c N -5.545 113.185 118.600 0.216 0.000 2.971 64 c HA 0.656 nan 4.570 nan 0.000 0.310 64 c C -1.854 172.249 174.090 0.020 0.000 1.285 64 c CA -3.308 53.079 56.329 0.097 0.000 1.593 64 c CB 3.165 45.709 42.510 0.058 0.000 2.076 64 c HN -0.762 7.600 8.230 0.220 0.000 0.472 65 N N 1.012 119.698 118.700 -0.025 0.000 2.425 65 N HA 0.117 nan 4.740 nan 0.000 0.268 65 N C -0.173 175.287 175.510 -0.083 0.000 0.991 65 N CA -0.602 52.423 53.050 -0.043 0.000 0.931 65 N CB 2.120 40.586 38.487 -0.035 0.000 1.130 65 N HN 0.396 8.827 8.380 -0.022 -0.064 0.493 66 D N 5.836 126.201 120.400 -0.058 0.000 2.469 66 D HA 0.089 nan 4.640 nan 0.000 0.215 66 D C 0.799 177.092 176.300 -0.012 0.000 1.154 66 D CA -1.601 52.366 54.000 -0.055 0.000 0.832 66 D CB -0.320 40.492 40.800 0.021 0.000 1.008 66 D HN 0.366 8.722 8.370 -0.024 0.000 0.506 67 G N 0.197 108.986 108.800 -0.018 0.000 2.186 67 G HA2 -0.332 nan 3.960 nan 0.000 0.266 67 G HA3 -0.332 nan 3.960 nan 0.000 0.266 67 G C 0.268 175.164 174.900 -0.007 0.000 0.982 67 G CA 1.262 46.353 45.100 -0.015 0.000 0.670 67 G HN -0.199 8.304 8.290 -0.026 -0.229 0.533 68 R N -2.829 117.673 120.500 0.004 0.000 2.668 68 R HA 0.260 nan 4.340 nan 0.000 0.435 68 R C -0.972 175.324 176.300 -0.006 0.000 1.059 68 R CA -0.771 55.331 56.100 0.003 0.000 1.073 68 R CB 1.070 31.382 30.300 0.020 0.000 1.401 68 R HN -0.330 8.192 8.270 0.015 -0.242 0.590 69 T N 3.712 118.251 114.554 -0.024 0.000 3.155 69 T HA 0.479 nan 4.350 nan 0.000 0.384 69 T C -2.331 172.319 174.700 -0.083 0.000 1.351 69 T CA -1.810 60.258 62.100 -0.053 0.000 1.198 69 T CB 0.226 69.057 68.868 -0.061 0.000 1.106 69 T HN -0.218 8.007 8.240 -0.025 0.000 0.564 70 P HA -0.224 nan 4.420 nan 0.000 0.263 70 P C 0.790 178.015 177.300 -0.125 0.000 1.162 70 P CA 1.062 64.111 63.100 -0.085 0.000 0.758 70 P CB 0.342 32.002 31.700 -0.067 0.000 0.773 71 G N 1.186 109.914 108.800 -0.121 0.000 2.267 71 G HA2 -0.366 nan 3.960 nan 0.000 0.257 71 G HA3 -0.366 nan 3.960 nan 0.000 0.257 71 G C 0.152 174.924 174.900 -0.214 0.000 0.998 71 G CA -0.054 44.956 45.100 -0.150 0.000 0.620 71 G HN 0.339 8.570 8.290 -0.098 0.000 0.529 72 S N 1.595 117.156 115.700 -0.232 0.000 2.553 72 S HA -0.189 nan 4.470 nan 0.000 0.271 72 S C -0.918 173.548 174.600 -0.223 0.000 1.362 72 S CA 1.345 59.375 58.200 -0.283 0.000 1.010 72 S CB 0.678 63.750 63.200 -0.213 0.000 0.865 72 S HN -0.487 7.574 8.310 -0.195 0.131 0.543 73 R N 0.788 121.132 120.500 -0.261 0.000 2.854 73 R HA 0.216 nan 4.340 nan 0.000 0.271 73 R C -2.032 174.208 176.300 -0.101 0.000 0.996 73 R CA -2.308 53.704 56.100 -0.146 0.000 0.961 73 R CB 2.008 32.253 30.300 -0.091 0.000 1.182 73 R HN 0.254 8.165 8.270 -0.392 0.124 0.479 74 N N 0.056 118.729 118.700 -0.045 0.000 2.723 74 N HA 0.152 nan 4.740 nan 0.000 0.290 74 N C 1.428 176.965 175.510 0.045 0.000 1.882 74 N CA -0.718 52.337 53.050 0.008 0.000 0.851 74 N CB -0.143 38.345 38.487 0.002 0.000 1.234 74 N HN 0.281 8.637 8.380 -0.041 0.000 0.491 75 L N 0.383 121.634 121.223 0.047 0.000 2.275 75 L HA -0.156 nan 4.340 nan 0.000 0.215 75 L C 0.625 177.638 176.870 0.237 0.000 1.119 75 L CA 2.726 57.635 54.840 0.115 0.000 0.790 75 L CB -0.157 41.914 42.059 0.020 0.000 0.919 75 L HN 0.773 8.877 8.230 -0.032 0.106 0.443 76 c N -4.294 114.482 118.600 0.293 0.000 2.576 76 c HA 0.062 nan 4.570 nan 0.000 0.267 76 c C -0.312 173.846 174.090 0.114 0.000 1.364 76 c CA -0.743 55.711 56.329 0.209 0.000 1.723 76 c CB -1.642 40.988 42.510 0.199 0.000 1.778 76 c HN -0.282 8.038 8.230 0.344 0.116 0.572 77 N N -0.916 117.841 118.700 0.095 0.000 2.688 77 N HA -0.396 nan 4.740 nan 0.000 0.258 77 N C -1.554 173.976 175.510 0.033 0.000 1.016 77 N CA 1.131 54.212 53.050 0.052 0.000 0.747 77 N CB -0.771 37.742 38.487 0.044 0.000 0.895 77 N HN -0.317 7.961 8.380 0.112 0.170 0.543 78 I N -1.560 119.029 120.570 0.031 0.000 2.802 78 I HA 0.576 nan 4.170 nan 0.000 0.298 78 I C -2.770 173.336 176.117 -0.018 0.000 1.176 78 I CA -3.250 58.055 61.300 0.008 0.000 1.025 78 I CB 3.980 41.991 38.000 0.018 0.000 1.243 78 I HN 0.222 8.826 8.210 0.044 -0.367 0.424 79 P HA 0.099 nan 4.420 nan 0.000 0.268 79 P C 0.522 177.738 177.300 -0.139 0.000 1.204 79 P CA -0.145 62.906 63.100 -0.081 0.000 0.768 79 P CB -0.020 31.638 31.700 -0.069 0.000 0.842 80 c N 3.769 122.215 118.600 -0.257 0.000 2.419 80 c HA -0.301 nan 4.570 nan 0.000 0.281 80 c C 2.318 176.097 174.090 -0.519 0.000 1.336 80 c CA 3.390 59.407 56.329 -0.520 0.000 1.770 80 c CB -1.240 40.618 42.510 -1.087 0.000 1.929 80 c HN 0.642 8.616 8.230 -0.225 0.122 0.509 81 S N 0.994 116.493 115.700 -0.334 0.000 2.399 81 S HA -0.321 nan 4.470 nan 0.000 0.231 81 S C 1.490 176.046 174.600 -0.073 0.000 1.022 81 S CA 3.321 61.429 58.200 -0.153 0.000 0.983 81 S CB -0.557 62.591 63.200 -0.087 0.000 0.803 81 S HN 0.181 8.282 8.310 -0.284 0.039 0.480 82 A N 1.252 124.028 122.820 -0.073 0.000 2.121 82 A HA -0.071 nan 4.320 nan 0.000 0.218 82 A C 1.453 179.029 177.584 -0.014 0.000 1.154 82 A CA 2.156 54.174 52.037 -0.033 0.000 0.679 82 A CB -0.642 18.339 19.000 -0.032 0.000 0.795 82 A HN -0.130 7.832 8.150 -0.098 0.129 0.458 83 L N -3.614 117.601 121.223 -0.013 0.000 2.610 83 L HA -0.142 nan 4.340 nan 0.000 0.232 83 L C -0.057 176.861 176.870 0.080 0.000 1.149 83 L CA 0.910 55.772 54.840 0.037 0.000 0.872 83 L CB -0.679 41.426 42.059 0.076 0.000 0.992 83 L HN -0.539 7.515 8.230 -0.057 0.142 0.447 84 L N -5.447 115.819 121.223 0.072 0.000 2.766 84 L HA 0.140 nan 4.340 nan 0.000 0.242 84 L C 0.042 176.959 176.870 0.078 0.000 1.136 84 L CA -1.342 53.557 54.840 0.099 0.000 0.933 84 L CB 0.235 42.366 42.059 0.120 0.000 1.241 84 L HN -0.554 7.517 8.230 0.038 0.182 0.522 85 S N 0.395 116.128 115.700 0.056 0.000 2.576 85 S HA -0.129 nan 4.470 nan 0.000 0.272 85 S C 0.293 174.941 174.600 0.079 0.000 1.352 85 S CA -0.023 58.207 58.200 0.051 0.000 1.021 85 S CB 0.832 64.051 63.200 0.032 0.000 0.887 85 S HN -0.812 7.460 8.310 0.044 0.063 0.542 86 S N 0.377 116.120 115.700 0.071 0.000 2.489 86 S HA -0.045 nan 4.470 nan 0.000 0.228 86 S C 0.185 174.877 174.600 0.154 0.000 0.995 86 S CA 0.665 58.922 58.200 0.094 0.000 0.934 86 S CB 0.174 63.386 63.200 0.019 0.000 0.771 86 S HN 0.159 8.497 8.310 0.048 0.000 0.522 87 D N 2.145 122.606 120.400 0.103 0.000 2.313 87 D HA 0.096 nan 4.640 nan 0.000 0.239 87 D C 0.157 176.474 176.300 0.029 0.000 1.142 87 D CA -0.953 53.103 54.000 0.094 0.000 0.847 87 D CB 0.808 41.643 40.800 0.057 0.000 1.082 87 D HN -0.532 7.846 8.370 0.069 0.033 0.480 88 I N 0.854 121.408 120.570 -0.026 0.000 3.564 88 I HA 0.115 nan 4.170 nan 0.000 0.294 88 I C 0.751 176.651 176.117 -0.361 0.000 1.289 88 I CA 0.310 61.499 61.300 -0.185 0.000 1.325 88 I CB -0.304 37.524 38.000 -0.288 0.000 1.039 88 I HN 0.220 8.460 8.210 0.050 0.000 0.474 89 T N 3.722 118.045 114.554 -0.385 0.000 2.653 89 T HA -0.465 nan 4.350 nan 0.000 0.268 89 T C 1.341 175.890 174.700 -0.252 0.000 1.035 89 T CA 5.521 67.372 62.100 -0.415 0.000 1.154 89 T CB -0.902 67.903 68.868 -0.103 0.000 0.862 89 T HN 0.149 8.513 8.240 -0.221 -0.256 0.441 90 A N -0.443 122.286 122.820 -0.151 0.000 1.872 90 A HA -0.250 nan 4.320 nan 0.000 0.214 90 A C 1.798 179.320 177.584 -0.102 0.000 1.187 90 A CA 3.211 55.191 52.037 -0.096 0.000 0.614 90 A CB -0.826 18.144 19.000 -0.051 0.000 0.826 90 A HN 0.200 8.257 8.150 -0.129 0.015 0.442 91 S N -0.597 115.039 115.700 -0.108 0.000 2.365 91 S HA -0.425 nan 4.470 nan 0.000 0.225 91 S C 2.152 176.648 174.600 -0.174 0.000 1.039 91 S CA 4.356 62.497 58.200 -0.098 0.000 1.033 91 S CB -0.215 62.933 63.200 -0.087 0.000 0.887 91 S HN -0.200 8.050 8.310 -0.099 0.000 0.447 92 V N 1.922 121.663 119.914 -0.289 0.000 2.295 92 V HA -0.496 nan 4.120 nan 0.000 0.246 92 V C 1.671 177.567 176.094 -0.330 0.000 1.049 92 V CA 4.633 66.705 62.300 -0.381 0.000 1.024 92 V CB -0.881 30.666 31.823 -0.460 0.000 0.648 92 V HN 0.214 8.211 8.190 -0.322 0.000 0.447 93 N N -1.178 117.377 118.700 -0.242 0.000 2.149 93 N HA -0.308 nan 4.740 nan 0.000 0.188 93 N C 2.231 177.650 175.510 -0.151 0.000 1.019 93 N CA 2.922 55.864 53.050 -0.180 0.000 0.857 93 N CB -0.686 37.741 38.487 -0.099 0.000 0.997 93 N HN 0.188 8.318 8.380 -0.235 0.109 0.426 94 c N 0.322 118.849 118.600 -0.121 0.000 2.466 94 c HA -0.121 nan 4.570 nan 0.000 0.278 94 c C 1.289 175.280 174.090 -0.165 0.000 1.288 94 c CA 2.606 58.879 56.329 -0.093 0.000 1.722 94 c CB -1.974 40.521 42.510 -0.026 0.000 2.017 94 c HN 0.107 8.258 8.230 -0.120 0.007 0.488 95 A N 0.373 123.118 122.820 -0.125 0.000 1.972 95 A HA -0.394 nan 4.320 nan 0.000 0.219 95 A C 1.604 179.151 177.584 -0.061 0.000 1.169 95 A CA 3.464 55.510 52.037 0.016 0.000 0.635 95 A CB -0.871 18.104 19.000 -0.041 0.000 0.810 95 A HN 0.562 8.522 8.150 -0.137 0.107 0.446 96 K N -2.040 118.181 120.400 -0.298 0.000 2.057 96 K HA -0.396 nan 4.320 nan 0.000 0.207 96 K C 2.329 178.889 176.600 -0.067 0.000 1.049 96 K CA 3.627 59.683 56.287 -0.385 0.000 0.931 96 K CB -0.235 31.853 32.500 -0.686 0.000 0.714 96 K HN 0.012 8.046 8.250 -0.361 0.000 0.440 97 K N -0.654 119.682 120.400 -0.107 0.000 2.026 97 K HA -0.293 nan 4.320 nan 0.000 0.208 97 K C 2.671 179.130 176.600 -0.234 0.000 1.048 97 K CA 3.113 59.358 56.287 -0.070 0.000 0.929 97 K CB -0.086 32.401 32.500 -0.023 0.000 0.713 97 K HN -0.823 7.337 8.250 -0.151 0.000 0.439 98 I N -0.736 119.489 120.570 -0.575 0.000 2.142 98 I HA -0.457 nan 4.170 nan 0.000 0.240 98 I C 2.456 178.421 176.117 -0.254 0.000 1.078 98 I CA 3.877 64.686 61.300 -0.819 0.000 1.343 98 I CB -0.036 37.309 38.000 -1.091 0.000 1.046 98 I HN -0.258 7.627 8.210 -0.541 0.000 0.405 99 V N -3.833 116.132 119.914 0.086 0.000 2.688 99 V HA -0.413 nan 4.120 nan 0.000 0.256 99 V C 1.216 177.411 176.094 0.168 0.000 1.084 99 V CA 2.981 65.399 62.300 0.196 0.000 1.103 99 V CB -1.592 30.459 31.823 0.381 0.000 0.688 99 V HN 0.236 8.559 8.190 0.221 0.000 0.480 100 S N -2.030 113.764 115.700 0.156 0.000 2.501 100 S HA -0.095 nan 4.470 nan 0.000 0.220 100 S C 0.794 175.445 174.600 0.085 0.000 0.997 100 S CA 2.268 60.551 58.200 0.138 0.000 0.919 100 S CB 0.035 63.340 63.200 0.175 0.000 0.778 100 S HN -0.402 7.846 8.310 0.130 0.141 0.523 101 D N 0.919 121.356 120.400 0.061 0.000 2.322 101 D HA -0.251 nan 4.640 nan 0.000 0.210 101 D C 0.798 177.118 176.300 0.034 0.000 0.983 101 D CA 1.804 55.847 54.000 0.072 0.000 0.902 101 D CB 0.193 41.052 40.800 0.100 0.000 0.905 101 D HN -0.524 7.749 8.370 0.025 0.112 0.483 102 G N -3.193 105.626 108.800 0.031 0.000 2.905 102 G HA2 -0.166 nan 3.960 nan 0.000 0.196 102 G HA3 -0.166 nan 3.960 nan 0.000 0.196 102 G C -0.045 174.872 174.900 0.029 0.000 1.044 102 G CA -0.082 45.033 45.100 0.025 0.000 0.778 102 G HN -0.005 8.243 8.290 0.042 0.068 0.474 103 N N 2.583 121.291 118.700 0.014 0.000 2.251 103 N HA 0.166 nan 4.740 nan 0.000 0.217 103 N C 0.291 175.826 175.510 0.042 0.000 1.124 103 N CA -0.911 52.156 53.050 0.028 0.000 0.843 103 N CB 0.179 38.670 38.487 0.006 0.000 1.024 103 N HN 0.143 8.518 8.380 -0.007 0.000 0.501 104 G N -0.098 108.734 108.800 0.054 0.000 2.614 104 G HA2 -0.495 nan 3.960 nan 0.000 0.303 104 G HA3 -0.495 nan 3.960 nan 0.000 0.303 104 G C 0.351 175.117 174.900 -0.223 0.000 1.270 104 G CA 0.923 46.054 45.100 0.052 0.000 0.988 104 G HN -0.039 8.205 8.290 0.056 0.079 0.551 105 M N 3.348 122.491 119.600 -0.762 0.000 2.659 105 M HA -0.219 nan 4.480 nan 0.000 0.243 105 M C 1.840 177.944 176.300 -0.327 0.000 1.111 105 M CA 1.323 56.047 55.300 -0.959 0.000 1.070 105 M CB -0.340 30.703 32.600 -2.595 0.000 1.525 105 M HN -0.288 7.514 8.290 -0.814 0.000 0.517 106 N N 1.505 120.178 118.700 -0.045 0.000 2.381 106 N HA -0.269 nan 4.740 nan 0.000 0.182 106 N C 0.879 176.438 175.510 0.082 0.000 1.025 106 N CA 3.394 56.571 53.050 0.212 0.000 0.888 106 N CB -0.396 38.201 38.487 0.183 0.000 0.965 106 N HN -0.339 7.910 8.380 -0.081 0.082 0.438 107 A N -0.533 122.227 122.820 -0.100 0.000 2.032 107 A HA -0.213 nan 4.320 nan 0.000 0.221 107 A C 0.243 177.598 177.584 -0.380 0.000 1.165 107 A CA 1.604 53.447 52.037 -0.324 0.000 0.645 107 A CB -0.187 18.394 19.000 -0.699 0.000 0.807 107 A HN -0.693 7.380 8.150 -0.118 0.007 0.453 108 W N -1.507 119.768 121.300 -0.040 0.000 2.367 108 W HA 0.063 nan 4.660 nan 0.000 0.329 108 W C 0.491 177.078 176.519 0.114 0.000 1.066 108 W CA 0.135 57.495 57.345 0.023 0.000 1.435 108 W CB -0.284 29.160 29.460 -0.026 0.000 1.296 108 W HN -0.443 7.735 8.180 0.247 0.150 0.401 109 V N 7.188 127.223 119.914 0.203 0.000 2.277 109 V HA -0.625 nan 4.120 nan 0.000 0.253 109 V C 1.389 177.586 176.094 0.172 0.000 1.067 109 V CA 4.886 67.280 62.300 0.155 0.000 1.047 109 V CB -0.618 31.263 31.823 0.096 0.000 0.649 109 V HN 0.490 8.753 8.190 0.121 0.000 0.447 110 A N -2.246 120.697 122.820 0.205 0.000 2.015 110 A HA -0.169 nan 4.320 nan 0.000 0.219 110 A C 1.478 179.176 177.584 0.190 0.000 1.163 110 A CA 2.944 55.078 52.037 0.163 0.000 0.646 110 A CB -0.582 18.535 19.000 0.195 0.000 0.806 110 A HN -0.440 8.013 8.150 0.235 -0.161 0.448 111 W N -0.092 121.263 121.300 0.092 0.000 2.408 111 W HA -0.381 nan 4.660 nan 0.000 0.311 111 W C 1.410 177.945 176.519 0.027 0.000 1.190 111 W CA 4.048 61.411 57.345 0.030 0.000 1.321 111 W CB 0.187 29.621 29.460 -0.043 0.000 1.143 111 W HN -0.711 7.619 8.180 0.460 0.126 0.501 112 R N -1.159 119.500 120.500 0.264 0.000 2.094 112 R HA -0.472 nan 4.340 nan 0.000 0.239 112 R C 1.832 178.037 176.300 -0.158 0.000 1.137 112 R CA 3.440 59.534 56.100 -0.010 0.000 0.943 112 R CB -0.297 30.112 30.300 0.182 0.000 0.850 112 R HN -0.162 8.425 8.270 0.527 0.000 0.433 113 N N -3.932 114.723 118.700 -0.074 0.000 2.354 113 N HA -0.118 nan 4.740 nan 0.000 0.179 113 N C 1.301 176.708 175.510 -0.172 0.000 1.021 113 N CA 2.358 55.342 53.050 -0.109 0.000 0.887 113 N CB 0.594 39.039 38.487 -0.070 0.000 0.974 113 N HN -0.091 8.292 8.380 0.005 0.000 0.437 114 R N -4.309 116.071 120.500 -0.201 0.000 2.487 114 R HA 0.278 nan 4.340 nan 0.000 0.272 114 R C -0.146 176.073 176.300 -0.135 0.000 0.928 114 R CA 0.874 56.819 56.100 -0.259 0.000 1.077 114 R CB 1.563 31.530 30.300 -0.554 0.000 1.265 114 R HN -0.105 7.972 8.270 -0.150 0.103 0.537 115 c N -2.366 116.092 118.600 -0.236 0.000 2.553 115 c HA 0.267 nan 4.570 nan 0.000 0.447 115 c C -0.298 173.463 174.090 -0.548 0.000 1.351 115 c CA 0.156 56.314 56.329 -0.285 0.000 2.354 115 c CB 1.959 44.287 42.510 -0.305 0.000 2.905 115 c HN 0.031 7.971 8.230 -0.323 0.096 0.554 116 K N 1.870 121.616 120.400 -1.090 0.000 2.511 116 K HA -0.320 nan 4.320 nan 0.000 0.280 116 K C 0.748 177.108 176.600 -0.400 0.000 1.008 116 K CA 2.272 57.936 56.287 -1.039 0.000 1.050 116 K CB 0.068 31.831 32.500 -1.229 0.000 0.889 116 K HN 0.134 7.536 8.250 -1.244 0.101 0.484 117 G N 3.734 112.410 108.800 -0.206 0.000 2.234 117 G HA2 -0.449 nan 3.960 nan 0.000 0.260 117 G HA3 -0.449 nan 3.960 nan 0.000 0.260 117 G C -0.234 174.634 174.900 -0.053 0.000 0.987 117 G CA 0.068 45.111 45.100 -0.096 0.000 0.625 117 G HN 0.428 8.622 8.290 -0.160 0.000 0.532 118 T N -1.342 113.183 114.554 -0.047 0.000 2.862 118 T HA 0.158 nan 4.350 nan 0.000 0.276 118 T C -0.849 173.888 174.700 0.061 0.000 0.974 118 T CA -1.534 60.576 62.100 0.016 0.000 0.966 118 T CB 2.134 71.032 68.868 0.050 0.000 1.072 118 T HN -0.223 7.876 8.240 -0.099 0.082 0.538 119 D N 0.720 121.160 120.400 0.066 0.000 2.541 119 D HA -0.024 nan 4.640 nan 0.000 0.231 119 D C 0.963 177.344 176.300 0.134 0.000 1.163 119 D CA -0.477 53.564 54.000 0.069 0.000 1.077 119 D CB -1.345 39.470 40.800 0.025 0.000 1.110 119 D HN 0.186 8.586 8.370 0.051 0.000 0.499 120 V N -0.030 120.003 119.914 0.198 0.000 3.141 120 V HA -0.125 nan 4.120 nan 0.000 0.265 120 V C 1.407 177.687 176.094 0.311 0.000 1.126 120 V CA 1.995 64.505 62.300 0.351 0.000 1.141 120 V CB -0.304 31.698 31.823 0.298 0.000 0.743 120 V HN -0.308 7.947 8.190 0.155 0.029 0.492 121 Q N 0.324 120.231 119.800 0.178 0.000 2.369 121 Q HA -0.189 nan 4.340 nan 0.000 0.206 121 Q C 1.950 178.005 176.000 0.093 0.000 0.963 121 Q CA 1.711 57.598 55.803 0.140 0.000 0.894 121 Q CB -1.340 27.453 28.738 0.093 0.000 0.965 121 Q HN 0.213 8.544 8.270 0.142 0.025 0.475 122 A N 0.324 123.156 122.820 0.021 0.000 1.986 122 A HA -0.191 nan 4.320 nan 0.000 0.220 122 A C 2.060 179.534 177.584 -0.183 0.000 1.171 122 A CA 2.718 54.678 52.037 -0.128 0.000 0.640 122 A CB -0.919 17.908 19.000 -0.288 0.000 0.811 122 A HN -0.362 7.789 8.150 0.042 0.024 0.451 123 W N -2.783 118.552 121.300 0.060 0.000 2.465 123 W HA -0.216 nan 4.660 nan 0.000 0.268 123 W C 1.090 177.639 176.519 0.051 0.000 1.242 123 W CA 2.636 60.022 57.345 0.067 0.000 1.248 123 W CB 0.242 29.752 29.460 0.082 0.000 1.118 123 W HN -0.621 7.625 8.180 0.146 0.021 0.587 124 I N -6.700 113.998 120.570 0.214 0.000 3.928 124 I HA 0.217 nan 4.170 nan 0.000 0.335 124 I C -0.702 175.456 176.117 0.069 0.000 1.325 124 I CA -1.431 59.947 61.300 0.130 0.000 1.107 124 I CB -0.217 37.851 38.000 0.114 0.000 1.014 124 I HN -0.373 7.825 8.210 0.204 0.135 0.400 125 R N 2.542 123.064 120.500 0.038 0.000 2.502 125 R HA -0.325 nan 4.340 nan 0.000 0.292 125 R C 0.827 177.133 176.300 0.010 0.000 0.998 125 R CA 1.931 58.036 56.100 0.009 0.000 1.056 125 R CB -0.277 30.007 30.300 -0.027 0.000 0.939 125 R HN -0.476 7.640 8.270 0.033 0.175 0.411 126 G N 3.190 111.996 108.800 0.010 0.000 2.212 126 G HA2 -0.390 nan 3.960 nan 0.000 0.266 126 G HA3 -0.390 nan 3.960 nan 0.000 0.266 126 G C -0.298 174.611 174.900 0.015 0.000 0.978 126 G CA 0.201 45.307 45.100 0.009 0.000 0.632 126 G HN 0.490 8.787 8.290 0.011 0.000 0.537 127 c N 0.001 118.614 118.600 0.022 0.000 2.648 127 c HA -0.104 nan 4.570 nan 0.000 0.419 127 c C 1.051 175.151 174.090 0.016 0.000 1.352 127 c CA -0.021 56.321 56.329 0.021 0.000 1.816 127 c CB -0.132 42.395 42.510 0.029 0.000 2.598 127 c HN -0.268 7.872 8.230 0.027 0.106 0.598 128 R N 4.033 124.541 120.500 0.012 0.000 2.480 128 R HA -0.123 nan 4.340 nan 0.000 0.303 128 R C -1.512 174.793 176.300 0.008 0.000 0.985 128 R CA 0.979 57.085 56.100 0.009 0.000 1.051 128 R CB 0.318 30.622 30.300 0.006 0.000 0.935 128 R HN 0.206 8.483 8.270 0.012 0.000 0.410 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.844 54.840 0.008 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 8.235 8.230 0.008 0.000 0.502