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 3a94_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 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 2 V N 5.155 125.079 119.914 0.017 0.000 2.333 2 V HA 0.398 4.515 4.120 -0.005 0.000 0.274 2 V C -0.273 175.861 176.094 0.067 0.000 1.028 2 V CA -0.508 61.861 62.300 0.116 0.000 0.851 2 V CB 0.148 32.033 31.823 0.103 0.000 1.000 2 V HN 0.546 nan 8.190 nan 0.000 0.456 3 F N 2.745 122.725 119.950 0.051 0.000 2.459 3 F HA 0.510 5.032 4.527 -0.008 0.000 0.346 3 F C 1.391 177.146 175.800 -0.074 0.000 1.128 3 F CA 0.481 58.454 58.000 -0.044 0.000 1.268 3 F CB 0.700 39.615 39.000 -0.140 0.000 1.161 3 F HN 0.556 nan 8.300 nan 0.000 0.583 4 G N 2.175 111.012 108.800 0.062 0.000 2.569 4 G HA2 0.128 4.085 3.960 -0.005 0.000 0.249 4 G HA3 0.128 4.085 3.960 -0.005 0.000 0.249 4 G C 0.886 175.655 174.900 -0.220 0.000 1.216 4 G CA -0.522 44.573 45.100 -0.008 0.000 0.845 4 G HN 0.807 nan 8.290 nan 0.000 0.568 5 R N 0.212 120.556 120.500 -0.259 0.000 2.082 5 R HA -0.135 4.202 4.340 -0.005 0.000 0.234 5 R C 2.401 178.571 176.300 -0.216 0.000 1.136 5 R CA 2.188 58.041 56.100 -0.412 0.000 0.935 5 R CB -0.683 29.644 30.300 0.045 0.000 0.842 5 R HN 0.548 nan 8.270 nan 0.000 0.430 6 c N 0.653 119.213 118.600 -0.068 0.000 2.435 6 c HA -0.022 4.545 4.570 -0.005 0.000 0.279 6 c C 2.523 176.601 174.090 -0.019 0.000 1.321 6 c CA 0.689 57.003 56.329 -0.026 0.000 1.752 6 c CB -0.796 41.717 42.510 0.004 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.646 120.848 120.200 0.003 0.000 2.051 7 E HA -0.239 4.108 4.350 -0.005 0.000 0.192 7 E C 2.051 178.725 176.600 0.123 0.000 0.991 7 E CA 1.135 57.590 56.400 0.092 0.000 0.799 7 E CB -0.170 29.612 29.700 0.137 0.000 0.748 7 E HN 0.506 nan 8.360 nan 0.000 0.449 8 L N 0.838 122.049 121.223 -0.019 0.000 2.056 8 L HA -0.043 4.294 4.340 -0.005 0.000 0.207 8 L C 2.288 179.019 176.870 -0.231 0.000 1.078 8 L CA 2.057 56.700 54.840 -0.330 0.000 0.749 8 L CB -0.734 40.955 42.059 -0.618 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.280 122.450 122.820 -0.149 0.000 1.892 9 A HA -0.223 4.095 4.320 -0.005 0.000 0.218 9 A C 2.464 180.024 177.584 -0.040 0.000 1.188 9 A CA 2.217 54.216 52.037 -0.063 0.000 0.631 9 A CB -1.283 17.712 19.000 -0.009 0.000 0.822 9 A HN 0.585 nan 8.150 nan 0.000 0.447 10 A N -0.445 122.362 122.820 -0.021 0.000 1.902 10 A HA 0.180 4.497 4.320 -0.005 0.000 0.217 10 A C 2.502 180.085 177.584 -0.002 0.000 1.181 10 A CA 2.120 54.156 52.037 -0.003 0.000 0.623 10 A CB -0.969 18.040 19.000 0.015 0.000 0.818 10 A HN 1.100 nan 8.150 nan 0.000 0.443 11 A N -0.688 122.137 122.820 0.007 0.000 1.930 11 A HA -0.054 4.263 4.320 -0.005 0.000 0.217 11 A C 2.246 179.857 177.584 0.045 0.000 1.175 11 A CA 1.668 53.740 52.037 0.057 0.000 0.627 11 A CB -0.502 18.537 19.000 0.064 0.000 0.815 11 A HN 0.520 nan 8.150 nan 0.000 0.443 12 M N -0.908 118.639 119.600 -0.089 0.000 2.117 12 M HA -0.144 4.333 4.480 -0.005 0.000 0.262 12 M C 2.274 178.511 176.300 -0.106 0.000 1.065 12 M CA 1.943 57.155 55.300 -0.147 0.000 1.114 12 M CB -0.280 32.200 32.600 -0.200 0.000 1.361 12 M HN 0.448 nan 8.290 nan 0.000 0.408 13 K N 0.549 120.912 120.400 -0.062 0.000 2.026 13 K HA -0.210 4.108 4.320 -0.005 0.000 0.208 13 K C 2.116 178.682 176.600 -0.057 0.000 1.048 13 K CA 1.515 57.776 56.287 -0.044 0.000 0.929 13 K CB -0.114 32.376 32.500 -0.017 0.000 0.713 13 K HN 0.159 nan 8.250 nan 0.000 0.439 14 R N -0.403 120.055 120.500 -0.069 0.000 2.120 14 R HA -0.136 4.201 4.340 -0.005 0.000 0.234 14 R C 1.352 177.513 176.300 -0.230 0.000 1.123 14 R CA 1.489 57.502 56.100 -0.145 0.000 0.975 14 R CB -0.118 30.075 30.300 -0.180 0.000 0.866 14 R HN 0.398 nan 8.270 nan 0.000 0.446 15 H N -1.171 117.827 119.070 -0.120 0.000 2.533 15 H HA 0.141 4.695 4.556 -0.005 0.000 0.271 15 H C 0.684 175.900 175.328 -0.187 0.000 1.000 15 H CA 0.820 56.777 56.048 -0.151 0.000 1.149 15 H CB 0.876 30.525 29.762 -0.188 0.000 1.375 15 H HN 0.585 nan 8.280 nan 0.000 0.582 16 G N 1.137 109.891 108.800 -0.078 0.000 2.137 16 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.237 16 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.237 16 G C 1.040 175.872 174.900 -0.114 0.000 1.002 16 G CA 0.281 45.343 45.100 -0.065 0.000 0.702 16 G HN 0.414 nan 8.290 nan 0.000 0.515 17 L N -0.159 120.911 121.223 -0.255 0.000 2.341 17 L HA 0.146 4.483 4.340 -0.005 0.000 0.214 17 L C 1.332 178.123 176.870 -0.132 0.000 1.115 17 L CA 0.370 54.922 54.840 -0.480 0.000 0.820 17 L CB -0.035 41.419 42.059 -1.009 0.000 0.944 17 L HN 0.258 nan 8.230 nan 0.000 0.452 18 D N 1.322 121.723 120.400 0.002 0.000 2.389 18 D HA -0.041 4.596 4.640 -0.005 0.000 0.263 18 D C 0.391 176.798 176.300 0.179 0.000 1.255 18 D CA 0.469 54.549 54.000 0.132 0.000 0.914 18 D CB -0.063 40.787 40.800 0.084 0.000 1.116 18 D HN 0.208 nan 8.370 nan 0.000 0.502 19 N N 1.474 120.335 118.700 0.268 0.000 2.850 19 N HA -0.311 4.426 4.740 -0.005 0.000 0.249 19 N C -0.702 174.947 175.510 0.233 0.000 1.060 19 N CA 0.296 53.476 53.050 0.217 0.000 0.825 19 N CB -1.812 36.742 38.487 0.110 0.000 1.132 19 N HN 0.470 nan 8.380 nan 0.000 0.564 20 Y N 2.285 122.723 120.300 0.230 0.000 2.544 20 Y HA 0.053 4.602 4.550 -0.002 0.000 0.330 20 Y C 1.109 177.210 175.900 0.335 0.000 1.136 20 Y CA 0.220 58.438 58.100 0.197 0.000 1.417 20 Y CB 0.404 38.903 38.460 0.065 0.000 1.229 20 Y HN 0.029 nan 8.280 nan 0.000 0.532 21 R N 3.936 124.301 120.500 -0.225 0.000 3.627 21 R HA -0.233 4.104 4.340 -0.005 0.000 0.281 21 R C 1.004 177.326 176.300 0.036 0.000 1.140 21 R CA 1.034 57.121 56.100 -0.022 0.000 0.761 21 R CB -2.189 28.219 30.300 0.180 0.000 1.181 21 R HN 1.383 nan 8.270 nan 0.000 0.472 22 G N -1.420 107.374 108.800 -0.010 0.000 2.159 22 G HA2 -0.366 3.592 3.960 -0.005 0.000 0.256 22 G HA3 -0.366 3.592 3.960 -0.005 0.000 0.256 22 G C -0.209 174.568 174.900 -0.206 0.000 0.977 22 G CA 0.485 45.508 45.100 -0.128 0.000 0.652 22 G HN 0.402 nan 8.290 nan 0.000 0.531 23 Y N 2.336 122.707 120.300 0.119 0.000 2.404 23 Y HA 0.515 5.063 4.550 -0.004 0.000 0.344 23 Y C 1.267 177.284 175.900 0.195 0.000 0.970 23 Y CA -0.219 57.916 58.100 0.059 0.000 1.180 23 Y CB 1.123 39.457 38.460 -0.210 0.000 1.138 23 Y HN 0.373 nan 8.280 nan 0.000 0.510 24 S N 2.486 118.325 115.700 0.233 0.000 2.576 24 S HA -0.029 4.438 4.470 -0.005 0.000 0.272 24 S C 1.173 175.967 174.600 0.324 0.000 1.352 24 S CA -0.748 57.593 58.200 0.236 0.000 1.021 24 S CB 0.762 64.060 63.200 0.163 0.000 0.887 24 S HN 0.763 nan 8.310 nan 0.000 0.542 25 L N 2.955 124.361 121.223 0.305 0.000 2.081 25 L HA 0.025 4.362 4.340 -0.005 0.000 0.212 25 L C 2.451 179.491 176.870 0.284 0.000 1.080 25 L CA 2.465 57.500 54.840 0.325 0.000 0.754 25 L CB -1.520 40.650 42.059 0.185 0.000 0.893 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -1.077 107.867 108.800 0.240 0.000 2.450 26 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.220 26 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.220 26 G C 1.491 176.517 174.900 0.209 0.000 1.130 26 G CA 0.786 46.047 45.100 0.267 0.000 0.760 26 G HN 0.479 nan 8.290 nan 0.000 0.557 27 N N 0.270 119.066 118.700 0.159 0.000 2.120 27 N HA -0.126 4.611 4.740 -0.005 0.000 0.188 27 N C 1.990 177.383 175.510 -0.195 0.000 1.024 27 N CA 1.313 54.398 53.050 0.059 0.000 0.852 27 N CB -0.301 38.167 38.487 -0.032 0.000 1.003 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 1.108 122.355 121.300 -0.089 0.000 2.388 28 W HA -0.026 4.633 4.660 -0.003 0.000 0.294 28 W C 2.364 178.752 176.519 -0.218 0.000 1.212 28 W CA 0.045 57.244 57.345 -0.243 0.000 1.271 28 W CB -0.679 28.646 29.460 -0.225 0.000 1.126 28 W HN -0.190 nan 8.180 nan 0.000 0.535 29 V N -0.441 119.521 119.914 0.080 0.000 2.358 29 V HA -0.322 3.795 4.120 -0.005 0.000 0.246 29 V C 2.181 178.113 176.094 -0.271 0.000 1.047 29 V CA 1.698 64.003 62.300 0.008 0.000 1.035 29 V CB -1.184 30.706 31.823 0.111 0.000 0.658 29 V HN 0.421 nan 8.190 nan 0.000 0.452 30 c N 0.499 118.776 118.600 -0.537 0.000 2.432 30 c HA -0.133 4.435 4.570 -0.005 0.000 0.277 30 c C 3.106 176.888 174.090 -0.513 0.000 1.249 30 c CA 0.963 56.672 56.329 -1.033 0.000 1.725 30 c CB -1.211 40.932 42.510 -0.610 0.000 2.028 30 c HN 0.584 nan 8.230 nan 0.000 0.477 31 A N 0.363 123.052 122.820 -0.218 0.000 1.883 31 A HA 0.049 4.366 4.320 -0.005 0.000 0.217 31 A C 2.480 179.936 177.584 -0.213 0.000 1.186 31 A CA 2.407 54.350 52.037 -0.156 0.000 0.624 31 A CB -1.216 17.566 19.000 -0.364 0.000 0.822 31 A HN 0.877 nan 8.150 nan 0.000 0.444 32 A N -0.216 122.475 122.820 -0.215 0.000 1.930 32 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 32 A C 2.049 179.447 177.584 -0.310 0.000 1.175 32 A CA 2.326 54.284 52.037 -0.131 0.000 0.627 32 A CB -0.405 18.618 19.000 0.038 0.000 0.815 32 A HN 0.508 nan 8.150 nan 0.000 0.443 33 K N -0.525 119.471 120.400 -0.673 0.000 2.009 33 K HA -0.120 4.197 4.320 -0.005 0.000 0.210 33 K C 1.262 177.352 176.600 -0.849 0.000 1.049 33 K CA 1.979 57.495 56.287 -1.286 0.000 0.929 33 K CB -0.595 30.843 32.500 -1.770 0.000 0.714 33 K HN 0.362 nan 8.250 nan 0.000 0.440 34 F N 1.111 120.849 119.950 -0.352 0.000 2.512 34 F HA 0.135 4.659 4.527 -0.005 0.000 0.296 34 F C 2.064 177.798 175.800 -0.110 0.000 1.110 34 F CA 0.505 58.389 58.000 -0.194 0.000 1.446 34 F CB -0.085 38.830 39.000 -0.142 0.000 1.092 34 F HN 0.073 nan 8.300 nan 0.000 0.554 35 E N -0.178 120.039 120.200 0.027 0.000 2.076 35 E HA -0.068 4.280 4.350 -0.005 0.000 0.190 35 E C 1.925 178.539 176.600 0.024 0.000 0.979 35 E CA 1.663 58.101 56.400 0.063 0.000 0.807 35 E CB -0.274 29.476 29.700 0.084 0.000 0.761 35 E HN 0.411 nan 8.360 nan 0.000 0.454 36 S N -0.883 114.792 115.700 -0.041 0.000 2.817 36 S HA 0.095 4.563 4.470 -0.005 0.000 0.262 36 S C 0.481 175.044 174.600 -0.062 0.000 1.051 36 S CA 0.084 58.274 58.200 -0.017 0.000 1.185 36 S CB 0.242 63.459 63.200 0.029 0.000 1.152 36 S HN 0.041 nan 8.310 nan 0.000 0.653 37 N N 1.230 119.803 118.700 -0.211 0.000 2.725 37 N HA -0.221 4.516 4.740 -0.005 0.000 0.249 37 N C -0.481 174.923 175.510 -0.177 0.000 1.103 37 N CA 0.950 53.805 53.050 -0.326 0.000 0.707 37 N CB -2.278 36.124 38.487 -0.141 0.000 1.043 37 N HN 0.601 nan 8.380 nan 0.000 0.553 38 F N -3.714 116.219 119.950 -0.029 0.000 2.988 38 F HA -0.260 4.264 4.527 -0.006 0.000 0.287 38 F C 0.759 176.628 175.800 0.115 0.000 0.781 38 F CA 0.633 58.648 58.000 0.024 0.000 1.221 38 F CB -2.110 36.930 39.000 0.067 0.000 1.392 38 F HN 0.376 nan 8.300 nan 0.000 0.425 39 N N 0.883 119.714 118.700 0.219 0.000 2.457 39 N HA 0.285 5.022 4.740 -0.005 0.000 0.250 39 N C 1.193 176.799 175.510 0.160 0.000 0.982 39 N CA 0.594 53.751 53.050 0.179 0.000 0.941 39 N CB 1.214 39.766 38.487 0.108 0.000 1.120 39 N HN 0.215 nan 8.380 nan 0.000 0.505 40 T N 0.802 115.473 114.554 0.196 0.000 2.929 40 T HA -0.139 4.208 4.350 -0.005 0.000 0.271 40 T C 0.974 175.749 174.700 0.125 0.000 1.085 40 T CA 1.228 63.426 62.100 0.164 0.000 1.125 40 T CB -0.081 68.903 68.868 0.193 0.000 0.874 40 T HN 0.579 nan 8.240 nan 0.000 0.494 41 Q N 0.838 120.703 119.800 0.108 0.000 2.403 41 Q HA 0.449 4.786 4.340 -0.005 0.000 0.203 41 Q C 0.817 176.866 176.000 0.081 0.000 0.932 41 Q CA -0.149 55.710 55.803 0.093 0.000 0.945 41 Q CB 0.104 28.886 28.738 0.073 0.000 1.045 41 Q HN 0.705 nan 8.270 nan 0.000 0.511 42 A N 1.909 124.774 122.820 0.075 0.000 2.520 42 A HA 0.249 4.566 4.320 -0.005 0.000 0.245 42 A C 0.428 178.022 177.584 0.017 0.000 1.072 42 A CA 0.308 52.372 52.037 0.044 0.000 0.761 42 A CB 0.086 19.113 19.000 0.045 0.000 1.004 42 A HN 0.231 nan 8.150 nan 0.000 0.499 43 T N 0.559 115.092 114.554 -0.036 0.000 2.909 43 T HA 0.712 5.059 4.350 -0.005 0.000 0.299 43 T C -0.931 173.689 174.700 -0.133 0.000 1.073 43 T CA -1.066 60.942 62.100 -0.153 0.000 0.999 43 T CB 1.573 70.328 68.868 -0.189 0.000 1.098 43 T HN 0.584 nan 8.240 nan 0.000 0.477 44 N N 0.947 119.536 118.700 -0.185 0.000 2.369 44 N HA 0.355 5.092 4.740 -0.005 0.000 0.287 44 N C -1.350 174.079 175.510 -0.135 0.000 1.067 44 N CA -0.750 52.232 53.050 -0.114 0.000 0.888 44 N CB 2.941 41.395 38.487 -0.055 0.000 1.616 44 N HN 0.600 nan 8.380 nan 0.000 0.482 45 R N 1.482 121.924 120.500 -0.096 0.000 2.390 45 R HA 0.294 4.631 4.340 -0.005 0.000 0.291 45 R C -0.251 176.015 176.300 -0.058 0.000 1.070 45 R CA -0.154 55.896 56.100 -0.083 0.000 1.014 45 R CB 0.174 30.439 30.300 -0.059 0.000 1.007 45 R HN 0.458 nan 8.270 nan 0.000 0.466 46 N N 0.940 119.605 118.700 -0.058 0.000 2.476 46 N HA 0.062 4.799 4.740 -0.005 0.000 0.275 46 N C 0.654 176.140 175.510 -0.041 0.000 1.190 46 N CA 0.262 53.286 53.050 -0.044 0.000 0.977 46 N CB 1.317 39.772 38.487 -0.054 0.000 1.200 46 N HN 0.760 nan 8.380 nan 0.000 0.515 47 T N -2.205 112.330 114.554 -0.030 0.000 2.759 47 T HA -0.214 4.133 4.350 -0.005 0.000 0.269 47 T C 0.939 175.617 174.700 -0.036 0.000 1.042 47 T CA 1.460 63.544 62.100 -0.027 0.000 1.140 47 T CB -0.302 68.556 68.868 -0.017 0.000 0.864 47 T HN 0.621 nan 8.240 nan 0.000 0.455 48 D N 1.181 121.551 120.400 -0.050 0.000 2.363 48 D HA 0.208 4.845 4.640 -0.005 0.000 0.226 48 D C 1.672 177.930 176.300 -0.070 0.000 1.020 48 D CA 0.745 54.707 54.000 -0.063 0.000 0.892 48 D CB -0.772 39.976 40.800 -0.087 0.000 0.900 48 D HN 0.702 nan 8.370 nan 0.000 0.531 49 G N -0.108 108.655 108.800 -0.062 0.000 2.213 49 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.236 49 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.236 49 G C 0.467 175.332 174.900 -0.059 0.000 0.991 49 G CA 0.351 45.418 45.100 -0.054 0.000 0.629 49 G HN 0.818 nan 8.290 nan 0.000 0.517 50 S N -0.236 115.412 115.700 -0.087 0.000 2.624 50 S HA 0.721 5.188 4.470 -0.005 0.000 0.263 50 S C 0.034 174.597 174.600 -0.061 0.000 1.287 50 S CA 0.800 58.950 58.200 -0.084 0.000 0.990 50 S CB 1.878 64.979 63.200 -0.166 0.000 0.950 50 S HN 0.757 nan 8.310 nan 0.000 0.561 51 T N 1.213 115.750 114.554 -0.028 0.000 2.893 51 T HA 0.482 4.830 4.350 -0.005 0.000 0.293 51 T C -1.618 172.978 174.700 -0.174 0.000 1.027 51 T CA -0.693 61.310 62.100 -0.161 0.000 0.988 51 T CB 1.473 70.171 68.868 -0.282 0.000 1.043 51 T HN 0.611 nan 8.240 nan 0.000 0.461 52 D N 1.346 121.597 120.400 -0.249 0.000 2.177 52 D HA 0.459 5.096 4.640 -0.005 0.000 0.247 52 D C -0.981 175.145 176.300 -0.291 0.000 1.063 52 D CA 0.036 53.977 54.000 -0.098 0.000 0.867 52 D CB 0.882 41.681 40.800 -0.001 0.000 1.168 52 D HN 0.406 nan 8.370 nan 0.000 0.445 53 Y N 0.407 120.762 120.300 0.092 0.000 2.391 53 Y HA 0.540 5.096 4.550 0.010 0.000 0.341 53 Y C 1.043 176.993 175.900 0.084 0.000 0.965 53 Y CA -0.447 57.700 58.100 0.078 0.000 1.067 53 Y CB 2.161 40.663 38.460 0.070 0.000 1.199 53 Y HN 0.631 nan 8.280 nan 0.000 0.450 54 G N 1.763 110.685 108.800 0.204 0.000 2.660 54 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.247 54 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.247 54 G C 0.438 175.406 174.900 0.113 0.000 1.328 54 G CA -0.182 45.010 45.100 0.153 0.000 0.884 54 G HN 0.811 nan 8.290 nan 0.000 0.531 55 I N -0.222 120.397 120.570 0.081 0.000 2.454 55 I HA 0.053 4.220 4.170 -0.005 0.000 0.254 55 I C 1.953 178.090 176.117 0.033 0.000 1.156 55 I CA 1.460 62.789 61.300 0.049 0.000 1.433 55 I CB -0.117 37.877 38.000 -0.010 0.000 1.082 55 I HN 0.365 nan 8.210 nan 0.000 0.432 56 L N 0.248 121.513 121.223 0.069 0.000 2.857 56 L HA 0.210 4.547 4.340 -0.005 0.000 0.249 56 L C 0.059 177.131 176.870 0.337 0.000 1.172 56 L CA -0.163 54.752 54.840 0.125 0.000 0.980 56 L CB 0.261 42.361 42.059 0.068 0.000 1.299 56 L HN 0.155 nan 8.230 nan 0.000 0.535 57 Q N 0.973 120.913 119.800 0.234 0.000 2.452 57 Q HA -0.180 4.158 4.340 -0.005 0.000 0.318 57 Q C -0.163 175.998 176.000 0.269 0.000 1.386 57 Q CA 0.936 56.874 55.803 0.225 0.000 0.872 57 Q CB -1.683 27.173 28.738 0.197 0.000 1.151 57 Q HN 0.499 nan 8.270 nan 0.000 0.417 58 I N 1.155 121.895 120.570 0.282 0.000 2.496 58 I HA 0.047 4.214 4.170 -0.005 0.000 0.285 58 I C 1.141 177.471 176.117 0.354 0.000 1.080 58 I CA -0.095 61.366 61.300 0.268 0.000 1.404 58 I CB 0.530 38.656 38.000 0.209 0.000 1.403 58 I HN 0.085 nan 8.210 nan 0.000 0.539 59 N N 3.856 122.809 118.700 0.421 0.000 2.472 59 N HA 0.046 4.784 4.740 -0.005 0.000 0.277 59 N C 0.907 176.604 175.510 0.312 0.000 1.081 59 N CA -0.110 53.146 53.050 0.343 0.000 0.973 59 N CB 1.445 40.119 38.487 0.311 0.000 1.105 59 N HN 0.638 nan 8.380 nan 0.000 0.470 60 S N 3.095 118.920 115.700 0.208 0.000 2.515 60 S HA -0.105 4.362 4.470 -0.005 0.000 0.231 60 S C 1.698 176.234 174.600 -0.106 0.000 0.987 60 S CA 0.335 58.602 58.200 0.111 0.000 0.936 60 S CB 0.033 63.345 63.200 0.187 0.000 0.766 60 S HN 0.618 nan 8.310 nan 0.000 0.528 61 R N 0.754 121.061 120.500 -0.320 0.000 2.096 61 R HA 0.006 4.343 4.340 -0.005 0.000 0.235 61 R C 1.366 177.197 176.300 -0.782 0.000 1.127 61 R CA 1.995 57.670 56.100 -0.707 0.000 0.968 61 R CB -0.422 29.113 30.300 -1.275 0.000 0.861 61 R HN 0.687 nan 8.270 nan 0.000 0.440 62 W N -3.230 117.863 121.300 -0.345 0.000 3.231 62 W HA 0.202 4.858 4.660 -0.008 0.000 0.234 62 W C 1.040 177.126 176.519 -0.722 0.000 1.099 62 W CA -0.427 56.473 57.345 -0.742 0.000 1.467 62 W CB -0.567 28.055 29.460 -1.396 0.000 0.800 62 W HN 0.077 nan 8.180 nan 0.000 0.739 63 W N 0.927 122.351 121.300 0.207 0.000 2.915 63 W HA 0.190 4.843 4.660 -0.012 0.000 0.276 63 W C 0.826 177.382 176.519 0.061 0.000 1.215 63 W CA 0.379 57.804 57.345 0.134 0.000 1.514 63 W CB 0.098 29.640 29.460 0.137 0.000 1.017 63 W HN -0.310 nan 8.180 nan 0.000 0.598 64 c N -1.261 117.455 118.600 0.194 0.000 3.241 64 c HA 0.517 5.084 4.570 -0.005 0.000 0.312 64 c C -0.612 173.476 174.090 -0.004 0.000 1.350 64 c CA -1.282 55.091 56.329 0.074 0.000 1.415 64 c CB 1.055 43.577 42.510 0.021 0.000 1.770 64 c HN 0.234 nan 8.230 nan 0.000 0.466 65 N N 1.014 119.689 118.700 -0.042 0.000 2.426 65 N HA 0.343 5.080 4.740 -0.005 0.000 0.275 65 N C -0.468 174.986 175.510 -0.094 0.000 1.019 65 N CA 0.004 53.023 53.050 -0.053 0.000 0.941 65 N CB 1.247 39.711 38.487 -0.037 0.000 1.123 65 N HN 0.933 nan 8.380 nan 0.000 0.486 66 D N 2.508 122.869 120.400 -0.065 0.000 2.500 66 D HA 0.159 4.796 4.640 -0.005 0.000 0.217 66 D C 1.111 177.405 176.300 -0.009 0.000 1.159 66 D CA 0.228 54.195 54.000 -0.056 0.000 0.828 66 D CB -0.103 40.698 40.800 0.002 0.000 1.039 66 D HN 0.785 nan 8.370 nan 0.000 0.512 67 G N 2.036 110.826 108.800 -0.015 0.000 2.189 67 G HA2 -0.397 3.560 3.960 -0.005 0.000 0.267 67 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.267 67 G C 0.887 175.785 174.900 -0.003 0.000 0.975 67 G CA 0.606 45.700 45.100 -0.010 0.000 0.644 67 G HN 0.645 nan 8.290 nan 0.000 0.537 68 R N -0.969 119.535 120.500 0.006 0.000 2.642 68 R HA 0.467 4.804 4.340 -0.005 0.000 0.435 68 R C -0.279 176.017 176.300 -0.006 0.000 1.046 68 R CA 0.254 56.357 56.100 0.005 0.000 1.103 68 R CB -0.008 30.304 30.300 0.020 0.000 1.425 68 R HN 0.144 nan 8.270 nan 0.000 0.586 69 T N 2.341 116.883 114.554 -0.020 0.000 3.241 69 T HA 0.329 4.677 4.350 -0.005 0.000 0.387 69 T C -2.649 172.014 174.700 -0.063 0.000 1.451 69 T CA -1.553 60.519 62.100 -0.047 0.000 1.363 69 T CB 1.445 70.277 68.868 -0.059 0.000 1.074 69 T HN -0.012 nan 8.240 nan 0.000 0.598 70 P HA 0.238 nan 4.420 nan 0.000 0.262 70 P C 1.206 178.467 177.300 -0.066 0.000 1.182 70 P CA 1.036 64.105 63.100 -0.051 0.000 0.761 70 P CB 0.324 32.000 31.700 -0.041 0.000 0.795 71 G N 1.890 110.655 108.800 -0.059 0.000 2.205 71 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.261 71 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.261 71 G C 0.504 175.354 174.900 -0.084 0.000 0.980 71 G CA 0.386 45.449 45.100 -0.062 0.000 0.632 71 G HN 0.820 nan 8.290 nan 0.000 0.533 72 S N 0.094 115.730 115.700 -0.107 0.000 2.608 72 S HA 0.759 5.226 4.470 -0.005 0.000 0.261 72 S C 0.696 175.230 174.600 -0.109 0.000 1.314 72 S CA -0.184 57.925 58.200 -0.151 0.000 0.992 72 S CB 1.540 64.638 63.200 -0.169 0.000 0.935 72 S HN 0.522 nan 8.310 nan 0.000 0.564 73 R N 0.596 121.021 120.500 -0.125 0.000 2.810 73 R HA 0.489 4.827 4.340 -0.005 0.000 0.245 73 R C -0.641 175.616 176.300 -0.072 0.000 1.168 73 R CA -0.841 55.209 56.100 -0.085 0.000 1.096 73 R CB 0.024 30.275 30.300 -0.082 0.000 1.259 73 R HN 0.809 nan 8.270 nan 0.000 0.518 74 N N 0.943 119.621 118.700 -0.037 0.000 2.733 74 N HA 0.162 4.900 4.740 -0.005 0.000 0.271 74 N C 0.205 175.743 175.510 0.047 0.000 1.720 74 N CA -0.007 53.049 53.050 0.011 0.000 0.803 74 N CB 0.046 38.536 38.487 0.005 0.000 1.208 74 N HN 0.508 nan 8.380 nan 0.000 0.498 75 L N -0.667 120.591 121.223 0.059 0.000 2.275 75 L HA -0.014 4.323 4.340 -0.005 0.000 0.215 75 L C 1.345 178.351 176.870 0.228 0.000 1.119 75 L CA 0.795 55.709 54.840 0.122 0.000 0.790 75 L CB -0.116 41.970 42.059 0.045 0.000 0.919 75 L HN 0.440 nan 8.230 nan 0.000 0.443 76 c N -0.049 118.713 118.600 0.270 0.000 2.626 76 c HA 0.132 4.699 4.570 -0.005 0.000 0.266 76 c C 0.939 175.089 174.090 0.101 0.000 1.317 76 c CA -0.678 55.764 56.329 0.188 0.000 1.716 76 c CB -1.486 41.137 42.510 0.189 0.000 1.819 76 c HN 0.598 nan 8.230 nan 0.000 0.578 77 N N 1.731 120.481 118.700 0.084 0.000 2.714 77 N HA -0.179 4.559 4.740 -0.005 0.000 0.253 77 N C -0.576 174.951 175.510 0.029 0.000 1.024 77 N CA 1.492 54.569 53.050 0.045 0.000 0.726 77 N CB -1.337 37.173 38.487 0.039 0.000 0.908 77 N HN 0.768 nan 8.380 nan 0.000 0.542 78 I N -4.071 116.514 120.570 0.025 0.000 2.894 78 I HA 0.635 4.802 4.170 -0.005 0.000 0.302 78 I C -2.706 173.395 176.117 -0.027 0.000 1.188 78 I CA -2.362 58.939 61.300 0.001 0.000 1.014 78 I CB 2.860 40.861 38.000 0.003 0.000 1.242 78 I HN -0.292 nan 8.210 nan 0.000 0.430 79 P HA 0.138 nan 4.420 nan 0.000 0.271 79 P C 0.531 177.738 177.300 -0.154 0.000 1.216 79 P CA -0.147 62.900 63.100 -0.089 0.000 0.776 79 P CB 1.153 32.811 31.700 -0.070 0.000 0.881 80 c N 1.718 120.145 118.600 -0.289 0.000 2.411 80 c HA -0.138 4.430 4.570 -0.005 0.000 0.279 80 c C 2.957 176.767 174.090 -0.468 0.000 1.288 80 c CA 1.784 57.769 56.329 -0.574 0.000 1.764 80 c CB -1.891 39.818 42.510 -1.335 0.000 1.974 80 c HN 0.724 nan 8.230 nan 0.000 0.498 81 S N 1.942 117.470 115.700 -0.287 0.000 2.419 81 S HA -0.141 4.327 4.470 -0.005 0.000 0.235 81 S C 1.885 176.454 174.600 -0.052 0.000 1.019 81 S CA 1.390 59.523 58.200 -0.112 0.000 0.982 81 S CB -0.501 62.665 63.200 -0.056 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.533 124.314 122.820 -0.064 0.000 2.070 82 A HA 0.217 4.534 4.320 -0.005 0.000 0.220 82 A C 2.100 179.677 177.584 -0.012 0.000 1.159 82 A CA 1.052 53.071 52.037 -0.030 0.000 0.656 82 A CB -0.701 18.280 19.000 -0.031 0.000 0.800 82 A HN 0.596 nan 8.150 nan 0.000 0.453 83 L N -0.881 120.336 121.223 -0.010 0.000 2.599 83 L HA 0.099 4.436 4.340 -0.005 0.000 0.230 83 L C 1.356 178.274 176.870 0.081 0.000 1.141 83 L CA 0.163 55.026 54.840 0.038 0.000 0.877 83 L CB -0.083 42.022 42.059 0.076 0.000 1.009 83 L HN 0.343 nan 8.230 nan 0.000 0.447 84 L N -1.847 119.422 121.223 0.077 0.000 2.640 84 L HA 0.162 4.499 4.340 -0.005 0.000 0.230 84 L C 1.305 178.221 176.870 0.078 0.000 1.123 84 L CA -0.171 54.730 54.840 0.101 0.000 0.900 84 L CB 0.232 42.364 42.059 0.121 0.000 1.146 84 L HN 0.062 nan 8.230 nan 0.000 0.484 85 S N 0.091 115.825 115.700 0.057 0.000 2.573 85 S HA -0.022 4.445 4.470 -0.005 0.000 0.277 85 S C 1.580 176.227 174.600 0.078 0.000 1.346 85 S CA 0.235 58.465 58.200 0.050 0.000 1.034 85 S CB 1.030 64.248 63.200 0.029 0.000 0.879 85 S HN 0.405 nan 8.310 nan 0.000 0.528 86 S N 1.857 117.597 115.700 0.067 0.000 2.447 86 S HA -0.058 4.410 4.470 -0.005 0.000 0.233 86 S C 0.508 175.192 174.600 0.140 0.000 1.006 86 S CA 0.547 58.797 58.200 0.082 0.000 0.957 86 S CB -0.292 62.912 63.200 0.007 0.000 0.773 86 S HN 0.796 nan 8.310 nan 0.000 0.507 87 D N 1.802 122.257 120.400 0.092 0.000 2.295 87 D HA 0.194 4.832 4.640 -0.005 0.000 0.248 87 D C 1.024 177.336 176.300 0.019 0.000 1.154 87 D CA -0.515 53.533 54.000 0.081 0.000 0.857 87 D CB 1.068 41.897 40.800 0.048 0.000 1.117 87 D HN 0.463 nan 8.370 nan 0.000 0.468 88 I N 0.957 121.500 120.570 -0.045 0.000 3.684 88 I HA -0.004 4.163 4.170 -0.005 0.000 0.304 88 I C 1.298 177.207 176.117 -0.348 0.000 1.278 88 I CA -0.240 60.946 61.300 -0.190 0.000 1.272 88 I CB -0.100 37.730 38.000 -0.284 0.000 1.029 88 I HN 0.098 nan 8.210 nan 0.000 0.458 89 T N 2.050 116.384 114.554 -0.367 0.000 2.624 89 T HA -0.273 4.074 4.350 -0.005 0.000 0.268 89 T C 2.122 176.689 174.700 -0.221 0.000 1.041 89 T CA 2.321 64.200 62.100 -0.368 0.000 1.159 89 T CB -0.331 68.471 68.868 -0.109 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.434 90 A N 0.905 123.646 122.820 -0.132 0.000 1.930 90 A HA -0.052 4.265 4.320 -0.005 0.000 0.217 90 A C 2.639 180.166 177.584 -0.096 0.000 1.175 90 A CA 1.869 53.855 52.037 -0.086 0.000 0.627 90 A CB -0.788 18.185 19.000 -0.045 0.000 0.815 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.518 115.115 115.700 -0.112 0.000 2.368 91 S HA -0.114 4.354 4.470 -0.005 0.000 0.224 91 S C 1.923 176.422 174.600 -0.168 0.000 1.029 91 S CA 1.396 59.537 58.200 -0.097 0.000 0.988 91 S CB -0.377 62.772 63.200 -0.085 0.000 0.838 91 S HN 0.345 nan 8.310 nan 0.000 0.462 92 V N 2.941 122.693 119.914 -0.270 0.000 2.295 92 V HA -0.170 3.947 4.120 -0.005 0.000 0.246 92 V C 2.124 178.024 176.094 -0.324 0.000 1.049 92 V CA 1.605 63.687 62.300 -0.364 0.000 1.024 92 V CB -0.797 30.764 31.823 -0.437 0.000 0.648 92 V HN 0.415 nan 8.190 nan 0.000 0.447 93 N N -0.570 117.990 118.700 -0.234 0.000 2.120 93 N HA -0.185 4.553 4.740 -0.005 0.000 0.188 93 N C 1.843 177.262 175.510 -0.151 0.000 1.024 93 N CA 1.783 54.725 53.050 -0.180 0.000 0.852 93 N CB -0.895 37.529 38.487 -0.104 0.000 1.003 93 N HN 0.555 nan 8.380 nan 0.000 0.424 94 c N 0.898 119.427 118.600 -0.118 0.000 2.446 94 c HA 0.156 4.723 4.570 -0.005 0.000 0.277 94 c C 2.774 176.759 174.090 -0.174 0.000 1.275 94 c CA 0.892 57.161 56.329 -0.099 0.000 1.727 94 c CB -1.233 41.254 42.510 -0.037 0.000 2.010 94 c HN 0.474 nan 8.230 nan 0.000 0.486 95 A N 0.468 123.212 122.820 -0.126 0.000 1.948 95 A HA -0.241 4.076 4.320 -0.005 0.000 0.220 95 A C 2.177 179.729 177.584 -0.053 0.000 1.177 95 A CA 2.057 54.100 52.037 0.011 0.000 0.636 95 A CB -0.618 18.353 19.000 -0.049 0.000 0.815 95 A HN 0.775 nan 8.150 nan 0.000 0.449 96 K N -0.558 119.674 120.400 -0.279 0.000 2.097 96 K HA -0.170 4.147 4.320 -0.005 0.000 0.206 96 K C 2.211 178.804 176.600 -0.012 0.000 1.049 96 K CA 1.653 57.743 56.287 -0.328 0.000 0.933 96 K CB -0.144 31.975 32.500 -0.636 0.000 0.717 96 K HN 0.534 nan 8.250 nan 0.000 0.442 97 K N 1.257 121.613 120.400 -0.074 0.000 2.057 97 K HA -0.101 4.216 4.320 -0.005 0.000 0.206 97 K C 2.014 178.518 176.600 -0.161 0.000 1.050 97 K CA 1.096 57.362 56.287 -0.035 0.000 0.935 97 K CB -0.019 32.483 32.500 0.004 0.000 0.715 97 K HN 0.037 nan 8.250 nan 0.000 0.439 98 I N 0.358 120.653 120.570 -0.458 0.000 2.179 98 I HA -0.252 3.915 4.170 -0.005 0.000 0.242 98 I C 2.269 178.234 176.117 -0.252 0.000 1.088 98 I CA 0.929 61.795 61.300 -0.722 0.000 1.357 98 I CB -0.265 37.095 38.000 -1.067 0.000 1.051 98 I HN 0.043 nan 8.210 nan 0.000 0.409 99 V N -0.056 119.876 119.914 0.030 0.000 2.913 99 V HA -0.173 3.944 4.120 -0.005 0.000 0.260 99 V C 2.055 178.241 176.094 0.154 0.000 1.098 99 V CA 1.887 64.287 62.300 0.167 0.000 1.121 99 V CB -0.125 31.954 31.823 0.426 0.000 0.714 99 V HN 0.366 nan 8.190 nan 0.000 0.487 100 S N 0.188 115.973 115.700 0.143 0.000 2.575 100 S HA -0.020 4.447 4.470 -0.005 0.000 0.215 100 S C 1.493 176.140 174.600 0.078 0.000 0.966 100 S CA 0.580 58.858 58.200 0.130 0.000 0.911 100 S CB -0.133 63.162 63.200 0.159 0.000 0.780 100 S HN 0.915 nan 8.310 nan 0.000 0.514 101 D N 0.639 121.069 120.400 0.050 0.000 2.340 101 D HA 0.142 4.779 4.640 -0.005 0.000 0.220 101 D C 1.242 177.553 176.300 0.019 0.000 1.039 101 D CA 0.917 54.949 54.000 0.053 0.000 0.866 101 D CB 0.143 41.009 40.800 0.109 0.000 0.913 101 D HN 0.423 nan 8.370 nan 0.000 0.523 102 G N 0.713 109.524 108.800 0.018 0.000 3.134 102 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.195 102 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.195 102 G C 0.943 175.854 174.900 0.019 0.000 1.054 102 G CA -0.148 44.960 45.100 0.014 0.000 0.828 102 G HN 0.260 nan 8.290 nan 0.000 0.462 103 N N 2.038 120.738 118.700 -0.001 0.000 2.280 103 N HA 0.332 5.069 4.740 -0.005 0.000 0.192 103 N C 1.606 177.133 175.510 0.028 0.000 1.109 103 N CA 1.402 54.459 53.050 0.011 0.000 0.855 103 N CB 0.911 39.385 38.487 -0.022 0.000 0.974 103 N HN 1.155 nan 8.380 nan 0.000 0.482 104 G N 2.031 110.851 108.800 0.033 0.000 2.582 104 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.288 104 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.288 104 G C 0.819 175.591 174.900 -0.214 0.000 1.247 104 G CA 0.396 45.514 45.100 0.030 0.000 0.972 104 G HN 0.261 nan 8.290 nan 0.000 0.557 105 M N 1.572 120.765 119.600 -0.679 0.000 2.659 105 M HA 0.024 4.501 4.480 -0.005 0.000 0.243 105 M C 2.030 178.159 176.300 -0.285 0.000 1.111 105 M CA 0.573 55.334 55.300 -0.898 0.000 1.070 105 M CB -0.375 30.748 32.600 -2.462 0.000 1.525 105 M HN 0.474 nan 8.290 nan 0.000 0.517 106 N N 1.121 119.820 118.700 -0.001 0.000 2.443 106 N HA -0.095 4.642 4.740 -0.005 0.000 0.184 106 N C 1.655 177.230 175.510 0.109 0.000 1.037 106 N CA 1.133 54.333 53.050 0.249 0.000 0.896 106 N CB -0.062 38.556 38.487 0.218 0.000 0.959 106 N HN 0.366 nan 8.380 nan 0.000 0.442 107 A N 0.592 123.371 122.820 -0.069 0.000 2.024 107 A HA -0.129 4.188 4.320 -0.005 0.000 0.220 107 A C 0.748 178.158 177.584 -0.289 0.000 1.164 107 A CA 0.669 52.536 52.037 -0.282 0.000 0.643 107 A CB -0.295 18.333 19.000 -0.620 0.000 0.806 107 A HN 0.314 nan 8.150 nan 0.000 0.451 108 W N 0.003 121.303 121.300 -0.000 0.000 2.357 108 W HA 0.351 5.006 4.660 -0.008 0.000 0.317 108 W C 1.126 177.733 176.519 0.145 0.000 1.101 108 W CA -0.665 56.719 57.345 0.065 0.000 1.380 108 W CB 0.955 30.427 29.460 0.020 0.000 1.266 108 W HN 0.072 nan 8.180 nan 0.000 0.419 109 V N 4.879 124.950 119.914 0.261 0.000 2.392 109 V HA -0.314 3.803 4.120 -0.005 0.000 0.249 109 V C 2.045 178.247 176.094 0.179 0.000 1.059 109 V CA 2.976 65.390 62.300 0.190 0.000 1.051 109 V CB -0.317 31.580 31.823 0.123 0.000 0.658 109 V HN 0.593 nan 8.190 nan 0.000 0.455 110 A N -1.372 121.573 122.820 0.208 0.000 1.969 110 A HA -0.239 4.078 4.320 -0.005 0.000 0.218 110 A C 1.910 179.586 177.584 0.153 0.000 1.169 110 A CA 1.704 53.825 52.037 0.141 0.000 0.635 110 A CB -0.963 18.139 19.000 0.170 0.000 0.810 110 A HN 0.882 nan 8.150 nan 0.000 0.445 111 W N 0.602 121.947 121.300 0.074 0.000 2.379 111 W HA -0.143 4.515 4.660 -0.003 0.000 0.307 111 W C 2.352 178.878 176.519 0.013 0.000 1.200 111 W CA 1.829 59.179 57.345 0.008 0.000 1.297 111 W CB -0.169 29.255 29.460 -0.060 0.000 1.140 111 W HN 0.280 nan 8.180 nan 0.000 0.507 112 R N 0.289 120.867 120.500 0.130 0.000 2.081 112 R HA -0.187 4.150 4.340 -0.005 0.000 0.235 112 R C 1.713 177.881 176.300 -0.221 0.000 1.131 112 R CA 2.012 58.047 56.100 -0.108 0.000 0.960 112 R CB -0.565 29.817 30.300 0.135 0.000 0.856 112 R HN 0.155 nan 8.270 nan 0.000 0.436 113 N N -0.143 118.481 118.700 -0.126 0.000 2.424 113 N HA -0.018 4.719 4.740 -0.005 0.000 0.178 113 N C 0.897 176.280 175.510 -0.212 0.000 1.060 113 N CA 0.836 53.801 53.050 -0.142 0.000 0.901 113 N CB 0.321 38.754 38.487 -0.090 0.000 0.979 113 N HN 0.307 nan 8.380 nan 0.000 0.451 114 R N -1.723 118.620 120.500 -0.262 0.000 2.513 114 R HA 0.329 4.666 4.340 -0.005 0.000 0.245 114 R C 0.912 177.087 176.300 -0.208 0.000 0.908 114 R CA 0.044 55.948 56.100 -0.327 0.000 1.023 114 R CB 0.524 30.435 30.300 -0.648 0.000 1.338 114 R HN 0.110 nan 8.270 nan 0.000 0.575 115 c N 0.474 118.886 118.600 -0.313 0.000 2.426 115 c HA 0.195 4.762 4.570 -0.005 0.000 0.436 115 c C 0.957 174.733 174.090 -0.522 0.000 1.380 115 c CA -0.446 55.699 56.329 -0.306 0.000 2.446 115 c CB 0.149 42.454 42.510 -0.341 0.000 2.794 115 c HN 0.250 nan 8.230 nan 0.000 0.559 116 K N 1.328 121.092 120.400 -1.059 0.000 2.491 116 K HA 0.281 4.598 4.320 -0.005 0.000 0.279 116 K C 1.119 177.497 176.600 -0.369 0.000 1.026 116 K CA 1.293 57.017 56.287 -0.939 0.000 1.070 116 K CB -0.234 31.574 32.500 -1.154 0.000 0.887 116 K HN 0.688 nan 8.250 nan 0.000 0.481 117 G N 2.528 111.219 108.800 -0.181 0.000 2.162 117 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.260 117 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.260 117 G C 0.178 175.049 174.900 -0.048 0.000 0.976 117 G CA 0.713 45.764 45.100 -0.082 0.000 0.655 117 G HN 0.847 nan 8.290 nan 0.000 0.533 118 T N -2.535 111.995 114.554 -0.040 0.000 2.923 118 T HA 0.547 4.895 4.350 -0.005 0.000 0.281 118 T C -0.014 174.725 174.700 0.064 0.000 0.995 118 T CA 0.202 62.313 62.100 0.019 0.000 0.985 118 T CB 1.960 70.859 68.868 0.053 0.000 1.114 118 T HN 0.048 nan 8.240 nan 0.000 0.548 119 D N 1.159 121.601 120.400 0.070 0.000 2.545 119 D HA 0.122 4.759 4.640 -0.005 0.000 0.227 119 D C 1.594 177.974 176.300 0.133 0.000 1.150 119 D CA -0.375 53.668 54.000 0.072 0.000 1.046 119 D CB -0.462 40.354 40.800 0.026 0.000 1.098 119 D HN 0.511 nan 8.370 nan 0.000 0.502 120 V N 0.630 120.667 119.914 0.205 0.000 2.913 120 V HA -0.147 3.970 4.120 -0.005 0.000 0.260 120 V C 2.315 178.604 176.094 0.325 0.000 1.098 120 V CA 1.778 64.301 62.300 0.372 0.000 1.121 120 V CB -1.574 30.445 31.823 0.326 0.000 0.714 120 V HN 0.427 nan 8.190 nan 0.000 0.487 121 Q N 0.993 120.901 119.800 0.181 0.000 2.234 121 Q HA -0.085 4.253 4.340 -0.005 0.000 0.206 121 Q C 2.373 178.427 176.000 0.090 0.000 0.980 121 Q CA 2.606 58.489 55.803 0.133 0.000 0.869 121 Q CB -1.260 27.527 28.738 0.083 0.000 0.912 121 Q HN 1.090 nan 8.270 nan 0.000 0.436 122 A N -0.563 122.264 122.820 0.012 0.000 2.032 122 A HA -0.122 4.195 4.320 -0.005 0.000 0.221 122 A C 1.926 179.395 177.584 -0.192 0.000 1.165 122 A CA 1.343 53.292 52.037 -0.146 0.000 0.645 122 A CB -0.836 17.991 19.000 -0.288 0.000 0.807 122 A HN 0.856 nan 8.150 nan 0.000 0.453 123 W N -0.174 121.166 121.300 0.068 0.000 2.699 123 W HA 0.119 4.778 4.660 -0.003 0.000 0.249 123 W C 1.562 178.117 176.519 0.060 0.000 1.280 123 W CA 0.804 58.195 57.345 0.077 0.000 1.345 123 W CB -0.071 29.446 29.460 0.095 0.000 1.128 123 W HN 0.516 nan 8.180 nan 0.000 0.642 124 I N -3.104 117.593 120.570 0.213 0.000 4.147 124 I HA 0.466 4.633 4.170 -0.005 0.000 0.329 124 I C 1.231 177.393 176.117 0.074 0.000 1.424 124 I CA -0.641 60.741 61.300 0.138 0.000 1.127 124 I CB -0.963 37.117 38.000 0.133 0.000 1.128 124 I HN -0.246 nan 8.210 nan 0.000 0.417 125 R N 1.781 122.308 120.500 0.044 0.000 2.522 125 R HA 0.502 4.840 4.340 -0.005 0.000 0.284 125 R C 1.284 177.591 176.300 0.012 0.000 1.032 125 R CA 0.526 56.634 56.100 0.014 0.000 1.049 125 R CB -0.980 29.308 30.300 -0.020 0.000 0.956 125 R HN 0.997 nan 8.270 nan 0.000 0.422 126 G N -0.039 108.769 108.800 0.012 0.000 2.241 126 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.244 126 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.244 126 G C 0.531 175.440 174.900 0.015 0.000 0.998 126 G CA 0.232 45.338 45.100 0.010 0.000 0.621 126 G HN 1.155 nan 8.290 nan 0.000 0.519 127 c N 1.989 120.603 118.600 0.022 0.000 2.536 127 c HA 0.567 5.134 4.570 -0.005 0.000 0.396 127 c C 1.195 175.296 174.090 0.018 0.000 1.279 127 c CA -0.682 55.660 56.329 0.021 0.000 2.148 127 c CB 0.445 42.972 42.510 0.028 0.000 2.584 127 c HN 0.460 nan 8.230 nan 0.000 0.579 128 R N 2.900 123.408 120.500 0.013 0.000 2.612 128 R HA 0.373 4.710 4.340 -0.005 0.000 0.273 128 R C -0.457 175.850 176.300 0.011 0.000 1.376 128 R CA 0.087 56.194 56.100 0.011 0.000 1.171 128 R CB -0.138 30.167 30.300 0.007 0.000 1.151 128 R HN 0.621 nan 8.270 nan 0.000 0.560 129 L N 0.000 121.232 121.223 0.014 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502