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 1ja2_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 0.000 176.566 176.600 -0.057 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 2 V N 5.366 125.206 119.914 -0.123 0.000 2.370 2 V HA 0.494 4.601 4.120 -0.021 0.000 0.283 2 V C -0.243 175.774 176.094 -0.127 0.000 1.023 2 V CA -0.545 61.752 62.300 -0.005 0.000 0.857 2 V CB 0.441 32.274 31.823 0.017 0.000 0.985 2 V HN 0.507 nan 8.190 nan 0.000 0.443 3 F N 2.413 122.360 119.950 -0.006 0.000 2.371 3 F HA 0.692 5.217 4.527 -0.003 0.000 0.329 3 F C 1.184 176.892 175.800 -0.153 0.000 1.107 3 F CA 0.151 58.115 58.000 -0.060 0.000 1.137 3 F CB 1.024 39.997 39.000 -0.045 0.000 1.214 3 F HN 0.583 nan 8.300 nan 0.000 0.536 4 G N 0.827 109.618 108.800 -0.014 0.000 2.537 4 G HA2 0.291 4.238 3.960 -0.021 0.000 0.297 4 G HA3 0.291 4.238 3.960 -0.021 0.000 0.297 4 G C 0.664 175.392 174.900 -0.286 0.000 1.310 4 G CA -0.614 44.397 45.100 -0.148 0.000 1.027 4 G HN 0.682 nan 8.290 nan 0.000 0.505 5 R N -1.496 118.831 120.500 -0.287 0.000 2.064 5 R HA -0.074 4.253 4.340 -0.021 0.000 0.228 5 R C 1.933 178.171 176.300 -0.103 0.000 1.144 5 R CA 1.861 57.798 56.100 -0.271 0.000 0.932 5 R CB -0.749 29.485 30.300 -0.110 0.000 0.833 5 R HN 0.427 nan 8.270 nan 0.000 0.429 6 c N 1.003 119.579 118.600 -0.040 0.000 2.573 6 c HA 0.120 4.677 4.570 -0.021 0.000 0.273 6 c C 1.845 175.948 174.090 0.022 0.000 1.346 6 c CA -0.152 56.180 56.329 0.006 0.000 1.702 6 c CB -0.989 41.529 42.510 0.014 0.000 1.751 6 c HN 0.627 nan 8.230 nan 0.000 0.583 7 E N 0.206 120.425 120.200 0.031 0.000 2.442 7 E HA -0.019 4.318 4.350 -0.021 0.000 0.195 7 E C 1.692 178.443 176.600 0.251 0.000 1.030 7 E CA 0.442 56.921 56.400 0.132 0.000 0.869 7 E CB 0.187 29.962 29.700 0.125 0.000 0.857 7 E HN 0.534 nan 8.360 nan 0.000 0.505 8 L N -0.809 120.466 121.223 0.085 0.000 2.731 8 L HA 0.432 4.759 4.340 -0.021 0.000 0.240 8 L C 1.539 178.371 176.870 -0.063 0.000 1.120 8 L CA 0.689 55.484 54.840 -0.075 0.000 0.913 8 L CB 0.676 42.649 42.059 -0.142 0.000 1.213 8 L HN 0.074 nan 8.230 nan 0.000 0.515 9 A N -0.705 122.115 122.820 0.000 0.000 2.081 9 A HA 0.416 4.723 4.320 -0.021 0.000 0.214 9 A C 2.195 179.786 177.584 0.012 0.000 1.158 9 A CA 0.934 52.981 52.037 0.018 0.000 0.724 9 A CB -0.341 18.694 19.000 0.058 0.000 0.826 9 A HN 0.411 nan 8.150 nan 0.000 0.463 10 A N -0.183 122.644 122.820 0.011 0.000 1.887 10 A HA 0.440 4.747 4.320 -0.021 0.000 0.212 10 A C 2.256 179.835 177.584 -0.009 0.000 1.198 10 A CA 1.157 53.201 52.037 0.011 0.000 0.628 10 A CB -0.837 18.176 19.000 0.021 0.000 0.847 10 A HN 0.957 nan 8.150 nan 0.000 0.449 11 A N -0.545 122.265 122.820 -0.018 0.000 2.259 11 A HA 0.033 4.340 4.320 -0.021 0.000 0.212 11 A C 1.966 179.502 177.584 -0.080 0.000 1.178 11 A CA 1.290 53.307 52.037 -0.033 0.000 0.734 11 A CB -0.695 18.290 19.000 -0.025 0.000 0.774 11 A HN 0.562 nan 8.150 nan 0.000 0.481 12 M N -1.399 118.139 119.600 -0.103 0.000 2.236 12 M HA -0.022 4.445 4.480 -0.021 0.000 0.266 12 M C 2.153 178.381 176.300 -0.120 0.000 1.070 12 M CA 1.522 56.718 55.300 -0.174 0.000 1.137 12 M CB -0.110 32.381 32.600 -0.182 0.000 1.378 12 M HN 0.379 nan 8.290 nan 0.000 0.426 13 K N 0.494 120.863 120.400 -0.052 0.000 2.305 13 K HA -0.061 4.246 4.320 -0.021 0.000 0.199 13 K C 2.018 178.611 176.600 -0.013 0.000 1.047 13 K CA 0.559 56.836 56.287 -0.018 0.000 0.976 13 K CB 0.165 32.670 32.500 0.009 0.000 0.765 13 K HN 0.129 nan 8.250 nan 0.000 0.474 14 R N -0.618 119.876 120.500 -0.009 0.000 2.235 14 R HA -0.115 4.212 4.340 -0.021 0.000 0.213 14 R C 1.445 177.750 176.300 0.009 0.000 1.059 14 R CA 1.067 57.167 56.100 0.000 0.000 0.997 14 R CB -0.015 30.290 30.300 0.008 0.000 0.884 14 R HN 0.295 nan 8.270 nan 0.000 0.462 15 H N -1.183 117.816 119.070 -0.118 0.000 2.755 15 H HA 0.131 4.674 4.556 -0.022 0.000 0.273 15 H C 0.477 175.701 175.328 -0.173 0.000 1.055 15 H CA 0.877 56.836 56.048 -0.148 0.000 1.191 15 H CB 0.876 30.525 29.762 -0.188 0.000 1.536 15 H HN 0.469 nan 8.280 nan 0.000 0.529 16 G N 1.517 110.268 108.800 -0.081 0.000 2.143 16 G HA2 -0.246 3.702 3.960 -0.021 0.000 0.249 16 G HA3 -0.246 3.702 3.960 -0.021 0.000 0.249 16 G C 1.051 175.908 174.900 -0.070 0.000 0.981 16 G CA 0.370 45.419 45.100 -0.085 0.000 0.665 16 G HN 0.430 nan 8.290 nan 0.000 0.528 17 L N 0.541 121.697 121.223 -0.112 0.000 2.610 17 L HA 0.143 4.470 4.340 -0.021 0.000 0.232 17 L C 1.271 178.269 176.870 0.213 0.000 1.149 17 L CA 0.229 55.042 54.840 -0.046 0.000 0.872 17 L CB -0.083 41.769 42.059 -0.346 0.000 0.992 17 L HN 0.268 nan 8.230 nan 0.000 0.447 18 D N 1.348 121.834 120.400 0.144 0.000 2.451 18 D HA -0.108 4.520 4.640 -0.021 0.000 0.254 18 D C 0.463 176.896 176.300 0.221 0.000 1.204 18 D CA 0.465 54.573 54.000 0.179 0.000 0.896 18 D CB 0.024 40.889 40.800 0.109 0.000 1.136 18 D HN 0.143 nan 8.370 nan 0.000 0.499 19 N N 2.019 120.868 118.700 0.248 0.000 2.721 19 N HA -0.319 4.408 4.740 -0.021 0.000 0.249 19 N C -0.932 174.703 175.510 0.209 0.000 1.072 19 N CA 0.407 53.569 53.050 0.186 0.000 0.710 19 N CB -1.481 37.068 38.487 0.104 0.000 0.993 19 N HN 0.452 nan 8.380 nan 0.000 0.547 20 Y N 1.223 121.651 120.300 0.213 0.000 2.496 20 Y HA 0.243 4.781 4.550 -0.020 0.000 0.334 20 Y C 1.237 177.260 175.900 0.204 0.000 1.080 20 Y CA -0.343 57.875 58.100 0.196 0.000 1.355 20 Y CB 0.317 38.915 38.460 0.230 0.000 1.193 20 Y HN 0.224 nan 8.280 nan 0.000 0.523 21 R N 4.263 124.456 120.500 -0.512 0.000 3.516 21 R HA -0.210 4.117 4.340 -0.021 0.000 0.271 21 R C 0.804 176.872 176.300 -0.386 0.000 1.098 21 R CA 1.250 57.047 56.100 -0.504 0.000 0.732 21 R CB -1.601 28.274 30.300 -0.710 0.000 1.152 21 R HN 1.587 nan 8.270 nan 0.000 0.455 22 G N -2.813 105.812 108.800 -0.292 0.000 2.157 22 G HA2 -0.344 3.603 3.960 -0.021 0.000 0.248 22 G HA3 -0.344 3.603 3.960 -0.021 0.000 0.248 22 G C -0.454 174.162 174.900 -0.473 0.000 0.979 22 G CA 0.274 45.152 45.100 -0.370 0.000 0.650 22 G HN 0.344 nan 8.290 nan 0.000 0.529 23 Y N 2.185 122.477 120.300 -0.014 0.000 2.356 23 Y HA 0.595 5.132 4.550 -0.021 0.000 0.334 23 Y C 0.987 176.947 175.900 0.100 0.000 0.958 23 Y CA -0.642 57.447 58.100 -0.019 0.000 1.196 23 Y CB 1.339 39.777 38.460 -0.036 0.000 1.137 23 Y HN 0.371 nan 8.280 nan 0.000 0.485 24 S N 1.849 117.646 115.700 0.162 0.000 2.686 24 S HA 0.181 4.638 4.470 -0.021 0.000 0.270 24 S C 0.986 175.721 174.600 0.225 0.000 1.194 24 S CA -0.729 57.575 58.200 0.174 0.000 0.990 24 S CB 0.762 64.025 63.200 0.104 0.000 1.029 24 S HN 0.677 nan 8.310 nan 0.000 0.560 25 L N 1.096 122.455 121.223 0.227 0.000 2.265 25 L HA 0.184 4.511 4.340 -0.021 0.000 0.215 25 L C 2.135 179.133 176.870 0.212 0.000 1.117 25 L CA 2.122 57.112 54.840 0.250 0.000 0.782 25 L CB -1.299 40.864 42.059 0.174 0.000 0.914 25 L HN 0.940 nan 8.230 nan 0.000 0.441 26 G N -1.121 107.773 108.800 0.157 0.000 2.511 26 G HA2 -0.190 3.757 3.960 -0.021 0.000 0.217 26 G HA3 -0.190 3.757 3.960 -0.021 0.000 0.217 26 G C 1.306 176.294 174.900 0.147 0.000 1.133 26 G CA 0.340 45.538 45.100 0.164 0.000 0.792 26 G HN 0.447 nan 8.290 nan 0.000 0.539 27 N N -0.758 117.937 118.700 -0.010 0.000 2.336 27 N HA 0.054 4.782 4.740 -0.021 0.000 0.189 27 N C 1.103 176.283 175.510 -0.550 0.000 1.113 27 N CA 0.083 53.002 53.050 -0.218 0.000 0.858 27 N CB 0.179 38.391 38.487 -0.458 0.000 0.970 27 N HN 0.532 nan 8.380 nan 0.000 0.471 28 W N 0.077 121.314 121.300 -0.104 0.000 2.726 28 W HA 0.090 4.738 4.660 -0.020 0.000 0.285 28 W C 2.224 178.607 176.519 -0.226 0.000 1.110 28 W CA -0.238 56.972 57.345 -0.225 0.000 1.579 28 W CB -0.861 28.492 29.460 -0.178 0.000 1.118 28 W HN -0.219 nan 8.180 nan 0.000 0.556 29 V N 0.759 120.723 119.914 0.083 0.000 2.370 29 V HA -0.362 3.745 4.120 -0.021 0.000 0.252 29 V C 1.926 177.765 176.094 -0.425 0.000 1.068 29 V CA 2.546 64.791 62.300 -0.092 0.000 1.061 29 V CB -1.019 30.807 31.823 0.006 0.000 0.656 29 V HN 0.476 nan 8.190 nan 0.000 0.455 30 c N 0.421 118.630 118.600 -0.651 0.000 2.429 30 c HA -0.037 4.520 4.570 -0.021 0.000 0.277 30 c C 3.066 177.036 174.090 -0.199 0.000 1.262 30 c CA 1.309 57.097 56.329 -0.902 0.000 1.733 30 c CB -1.669 40.554 42.510 -0.479 0.000 2.010 30 c HN 0.761 nan 8.230 nan 0.000 0.483 31 A N 0.309 123.097 122.820 -0.054 0.000 1.908 31 A HA 0.071 4.379 4.320 -0.021 0.000 0.218 31 A C 2.433 179.982 177.584 -0.058 0.000 1.181 31 A CA 2.222 54.262 52.037 0.005 0.000 0.627 31 A CB -1.127 17.762 19.000 -0.185 0.000 0.818 31 A HN 0.912 nan 8.150 nan 0.000 0.445 32 A N -0.736 121.987 122.820 -0.161 0.000 2.119 32 A HA -0.014 4.293 4.320 -0.021 0.000 0.217 32 A C 1.951 179.326 177.584 -0.348 0.000 1.153 32 A CA 1.959 53.886 52.037 -0.184 0.000 0.692 32 A CB -0.294 18.615 19.000 -0.152 0.000 0.799 32 A HN 0.438 nan 8.150 nan 0.000 0.458 33 K N -1.016 119.034 120.400 -0.584 0.000 2.288 33 K HA 0.040 4.347 4.320 -0.021 0.000 0.201 33 K C 0.481 176.451 176.600 -1.050 0.000 1.048 33 K CA 1.268 56.877 56.287 -1.129 0.000 0.956 33 K CB -0.387 31.305 32.500 -1.346 0.000 0.746 33 K HN 0.400 nan 8.250 nan 0.000 0.461 34 F N -0.210 119.595 119.950 -0.243 0.000 2.678 34 F HA 0.312 4.828 4.527 -0.019 0.000 0.305 34 F C 1.459 177.227 175.800 -0.053 0.000 1.090 34 F CA -0.133 57.797 58.000 -0.116 0.000 1.272 34 F CB 0.717 39.672 39.000 -0.075 0.000 1.060 34 F HN -0.020 nan 8.300 nan 0.000 0.576 35 E N -1.342 118.875 120.200 0.029 0.000 2.421 35 E HA 0.223 4.560 4.350 -0.021 0.000 0.209 35 E C 1.151 177.756 176.600 0.007 0.000 0.871 35 E CA 0.433 56.872 56.400 0.065 0.000 1.064 35 E CB 0.711 30.483 29.700 0.120 0.000 1.075 35 E HN 0.077 nan 8.360 nan 0.000 0.513 36 S N 0.508 116.166 115.700 -0.071 0.000 2.817 36 S HA 0.029 4.486 4.470 -0.021 0.000 0.262 36 S C 0.186 174.724 174.600 -0.104 0.000 1.051 36 S CA -0.120 58.045 58.200 -0.059 0.000 1.185 36 S CB 0.396 63.581 63.200 -0.024 0.000 1.152 36 S HN 0.181 nan 8.310 nan 0.000 0.653 37 N N 1.314 119.865 118.700 -0.249 0.000 2.738 37 N HA -0.235 4.492 4.740 -0.021 0.000 0.249 37 N C -0.453 174.976 175.510 -0.135 0.000 1.047 37 N CA 0.632 53.493 53.050 -0.314 0.000 0.707 37 N CB -2.223 36.176 38.487 -0.146 0.000 0.937 37 N HN 0.288 nan 8.380 nan 0.000 0.545 38 F N -3.837 116.065 119.950 -0.081 0.000 3.069 38 F HA -0.309 4.207 4.527 -0.019 0.000 0.285 38 F C 0.930 176.757 175.800 0.045 0.000 0.827 38 F CA 1.093 59.075 58.000 -0.030 0.000 1.108 38 F CB -1.968 37.040 39.000 0.012 0.000 1.252 38 F HN 0.521 nan 8.300 nan 0.000 0.483 39 N N -0.361 118.429 118.700 0.150 0.000 2.430 39 N HA 0.522 5.250 4.740 -0.021 0.000 0.298 39 N C 0.834 176.411 175.510 0.112 0.000 1.130 39 N CA 0.200 53.336 53.050 0.143 0.000 0.894 39 N CB 1.507 40.044 38.487 0.084 0.000 1.209 39 N HN 0.003 nan 8.380 nan 0.000 0.503 40 T N 0.594 115.231 114.554 0.138 0.000 3.014 40 T HA 0.135 4.472 4.350 -0.021 0.000 0.250 40 T C 0.065 174.811 174.700 0.077 0.000 1.060 40 T CA 0.509 62.676 62.100 0.110 0.000 1.040 40 T CB 0.130 69.099 68.868 0.167 0.000 0.971 40 T HN 0.490 nan 8.240 nan 0.000 0.497 41 Q N 1.495 121.335 119.800 0.068 0.000 2.788 41 Q HA 0.617 4.944 4.340 -0.021 0.000 0.278 41 Q C -0.857 175.159 176.000 0.026 0.000 1.126 41 Q CA -0.447 55.382 55.803 0.044 0.000 1.017 41 Q CB 0.992 29.755 28.738 0.041 0.000 1.219 41 Q HN 0.271 nan 8.270 nan 0.000 0.503 42 A N 1.541 124.371 122.820 0.017 0.000 2.646 42 A HA 0.469 4.776 4.320 -0.021 0.000 0.312 42 A C -0.421 177.146 177.584 -0.029 0.000 1.245 42 A CA -0.513 51.523 52.037 -0.002 0.000 0.755 42 A CB 0.771 19.773 19.000 0.003 0.000 1.132 42 A HN 0.258 nan 8.150 nan 0.000 0.458 43 T N 2.936 117.455 114.554 -0.059 0.000 2.771 43 T HA 0.539 4.877 4.350 -0.021 0.000 0.281 43 T C -0.439 174.182 174.700 -0.132 0.000 0.982 43 T CA -0.530 61.487 62.100 -0.138 0.000 0.978 43 T CB 0.574 69.340 68.868 -0.170 0.000 0.930 43 T HN 0.593 nan 8.240 nan 0.000 0.447 44 N N 2.193 120.798 118.700 -0.158 0.000 2.287 44 N HA 0.306 5.033 4.740 -0.021 0.000 0.289 44 N C -0.940 174.495 175.510 -0.126 0.000 1.066 44 N CA -0.786 52.200 53.050 -0.107 0.000 0.841 44 N CB 2.781 41.237 38.487 -0.051 0.000 1.599 44 N HN 0.478 nan 8.380 nan 0.000 0.476 45 R N 1.873 122.318 120.500 -0.092 0.000 2.207 45 R HA 0.296 4.623 4.340 -0.021 0.000 0.334 45 R C -0.759 175.521 176.300 -0.034 0.000 1.013 45 R CA -0.512 55.545 56.100 -0.071 0.000 0.858 45 R CB 0.300 30.566 30.300 -0.056 0.000 1.094 45 R HN 0.406 nan 8.270 nan 0.000 0.457 46 N N 1.806 120.493 118.700 -0.021 0.000 2.529 46 N HA -0.010 4.717 4.740 -0.021 0.000 0.278 46 N C 0.838 176.341 175.510 -0.011 0.000 1.146 46 N CA 0.114 53.160 53.050 -0.006 0.000 0.980 46 N CB 1.699 40.190 38.487 0.006 0.000 1.124 46 N HN 0.654 nan 8.380 nan 0.000 0.458 47 T N -2.208 112.342 114.554 -0.008 0.000 2.969 47 T HA -0.209 4.129 4.350 -0.021 0.000 0.271 47 T C 0.857 175.545 174.700 -0.019 0.000 1.127 47 T CA 1.027 63.120 62.100 -0.011 0.000 1.102 47 T CB -0.236 68.629 68.868 -0.006 0.000 0.855 47 T HN 0.583 nan 8.240 nan 0.000 0.536 48 D N 1.398 121.784 120.400 -0.023 0.000 2.392 48 D HA 0.090 4.717 4.640 -0.021 0.000 0.228 48 D C 1.728 177.991 176.300 -0.061 0.000 1.003 48 D CA 0.770 54.743 54.000 -0.044 0.000 0.917 48 D CB -1.000 39.769 40.800 -0.052 0.000 0.890 48 D HN 0.638 nan 8.370 nan 0.000 0.532 49 G N -0.052 108.723 108.800 -0.042 0.000 2.195 49 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.246 49 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.246 49 G C 0.414 175.297 174.900 -0.029 0.000 0.984 49 G CA 0.515 45.591 45.100 -0.039 0.000 0.633 49 G HN 0.857 nan 8.290 nan 0.000 0.525 50 S N -0.381 115.300 115.700 -0.032 0.000 2.693 50 S HA 0.833 5.290 4.470 -0.021 0.000 0.276 50 S C 0.080 174.704 174.600 0.040 0.000 1.192 50 S CA 0.556 58.761 58.200 0.008 0.000 0.994 50 S CB 2.305 65.487 63.200 -0.030 0.000 1.012 50 S HN 0.587 nan 8.310 nan 0.000 0.550 51 T N 0.920 115.550 114.554 0.127 0.000 2.940 51 T HA 0.525 4.863 4.350 -0.021 0.000 0.288 51 T C -1.486 173.203 174.700 -0.018 0.000 1.045 51 T CA -0.703 61.371 62.100 -0.044 0.000 1.018 51 T CB 1.095 69.774 68.868 -0.315 0.000 1.151 51 T HN 0.632 nan 8.240 nan 0.000 0.529 52 D N 1.185 121.473 120.400 -0.187 0.000 2.414 52 D HA 0.379 5.006 4.640 -0.021 0.000 0.232 52 D C -1.013 175.194 176.300 -0.156 0.000 1.070 52 D CA -0.151 53.833 54.000 -0.028 0.000 0.839 52 D CB 0.669 41.478 40.800 0.015 0.000 1.079 52 D HN 0.356 nan 8.370 nan 0.000 0.521 53 Y N 0.860 121.194 120.300 0.056 0.000 2.387 53 Y HA 0.531 5.068 4.550 -0.022 0.000 0.330 53 Y C 1.476 177.411 175.900 0.058 0.000 1.133 53 Y CA -0.135 57.996 58.100 0.051 0.000 1.152 53 Y CB 1.627 40.115 38.460 0.047 0.000 1.215 53 Y HN 0.590 nan 8.280 nan 0.000 0.466 54 G N 1.537 110.441 108.800 0.174 0.000 2.741 54 G HA2 -0.300 3.647 3.960 -0.021 0.000 0.222 54 G HA3 -0.300 3.647 3.960 -0.021 0.000 0.222 54 G C 0.296 175.243 174.900 0.079 0.000 1.364 54 G CA -0.050 45.118 45.100 0.114 0.000 0.866 54 G HN 0.895 nan 8.290 nan 0.000 0.555 55 I N 0.032 120.633 120.570 0.051 0.000 3.428 55 I HA 0.280 4.437 4.170 -0.021 0.000 0.286 55 I C 1.829 177.974 176.117 0.048 0.000 1.287 55 I CA 0.381 61.696 61.300 0.026 0.000 1.396 55 I CB -0.244 37.742 38.000 -0.024 0.000 1.062 55 I HN 0.396 nan 8.210 nan 0.000 0.471 56 L N 0.439 121.728 121.223 0.109 0.000 2.640 56 L HA 0.191 4.518 4.340 -0.021 0.000 0.230 56 L C 0.249 177.309 176.870 0.317 0.000 1.123 56 L CA -0.020 54.956 54.840 0.227 0.000 0.900 56 L CB 0.043 42.269 42.059 0.278 0.000 1.146 56 L HN 0.231 nan 8.230 nan 0.000 0.484 57 Q N 1.032 120.951 119.800 0.199 0.000 2.457 57 Q HA -0.160 4.167 4.340 -0.021 0.000 0.333 57 Q C -0.412 175.700 176.000 0.186 0.000 1.448 57 Q CA 0.868 56.774 55.803 0.171 0.000 0.891 57 Q CB -1.771 27.073 28.738 0.177 0.000 1.142 57 Q HN 0.461 nan 8.270 nan 0.000 0.375 58 I N 2.040 122.737 120.570 0.213 0.000 2.428 58 I HA 0.087 4.245 4.170 -0.021 0.000 0.289 58 I C 1.007 177.292 176.117 0.280 0.000 1.019 58 I CA -0.534 60.902 61.300 0.227 0.000 1.351 58 I CB 0.811 38.951 38.000 0.232 0.000 1.412 58 I HN 0.213 nan 8.210 nan 0.000 0.513 59 N N 4.164 123.002 118.700 0.230 0.000 2.455 59 N HA 0.070 4.797 4.740 -0.021 0.000 0.280 59 N C 0.487 176.091 175.510 0.158 0.000 1.055 59 N CA -0.662 52.504 53.050 0.194 0.000 0.961 59 N CB 1.433 39.979 38.487 0.099 0.000 1.121 59 N HN 0.626 nan 8.380 nan 0.000 0.476 60 S N 1.825 117.611 115.700 0.142 0.000 2.447 60 S HA -0.177 4.281 4.470 -0.021 0.000 0.233 60 S C 1.644 176.194 174.600 -0.084 0.000 1.006 60 S CA 0.445 58.627 58.200 -0.030 0.000 0.957 60 S CB -0.227 62.934 63.200 -0.065 0.000 0.773 60 S HN 0.728 nan 8.310 nan 0.000 0.507 61 R N 0.254 120.666 120.500 -0.145 0.000 2.070 61 R HA -0.087 4.240 4.340 -0.021 0.000 0.233 61 R C 1.778 177.813 176.300 -0.441 0.000 1.137 61 R CA 1.893 57.778 56.100 -0.359 0.000 0.945 61 R CB -0.251 29.719 30.300 -0.549 0.000 0.845 61 R HN 0.585 nan 8.270 nan 0.000 0.430 62 W N -1.770 119.382 121.300 -0.247 0.000 2.580 62 W HA 0.082 4.729 4.660 -0.022 0.000 0.287 62 W C 1.657 177.794 176.519 -0.637 0.000 1.175 62 W CA -0.326 56.681 57.345 -0.564 0.000 1.409 62 W CB -0.206 28.718 29.460 -0.895 0.000 1.101 62 W HN 0.106 nan 8.180 nan 0.000 0.558 63 W N -0.867 120.541 121.300 0.180 0.000 2.842 63 W HA 0.162 4.810 4.660 -0.021 0.000 0.267 63 W C 1.202 177.736 176.519 0.026 0.000 1.219 63 W CA -0.114 57.287 57.345 0.093 0.000 1.458 63 W CB -0.424 29.077 29.460 0.069 0.000 1.006 63 W HN -0.293 nan 8.180 nan 0.000 0.603 64 c N -0.333 118.359 118.600 0.154 0.000 2.656 64 c HA 0.648 5.205 4.570 -0.021 0.000 0.404 64 c C -0.055 174.003 174.090 -0.053 0.000 1.423 64 c CA -1.028 55.319 56.329 0.029 0.000 1.784 64 c CB 0.733 43.212 42.510 -0.051 0.000 2.093 64 c HN 0.189 nan 8.230 nan 0.000 0.492 65 N N 0.893 119.536 118.700 -0.095 0.000 2.564 65 N HA 0.332 5.059 4.740 -0.021 0.000 0.248 65 N C -0.054 175.361 175.510 -0.158 0.000 0.986 65 N CA -0.153 52.836 53.050 -0.101 0.000 0.921 65 N CB 0.618 39.069 38.487 -0.059 0.000 1.136 65 N HN 0.819 nan 8.380 nan 0.000 0.509 66 D N 2.003 122.299 120.400 -0.173 0.000 2.449 66 D HA 0.180 4.807 4.640 -0.021 0.000 0.210 66 D C 1.194 177.456 176.300 -0.063 0.000 1.094 66 D CA 0.538 54.437 54.000 -0.169 0.000 0.846 66 D CB -0.197 40.455 40.800 -0.246 0.000 1.003 66 D HN 0.603 nan 8.370 nan 0.000 0.504 67 G N 2.163 110.930 108.800 -0.055 0.000 2.234 67 G HA2 -0.402 3.545 3.960 -0.021 0.000 0.260 67 G HA3 -0.402 3.545 3.960 -0.021 0.000 0.260 67 G C 1.190 176.077 174.900 -0.021 0.000 0.987 67 G CA 0.558 45.638 45.100 -0.032 0.000 0.625 67 G HN 0.607 nan 8.290 nan 0.000 0.532 68 R N -0.401 120.092 120.500 -0.013 0.000 2.437 68 R HA 0.350 4.678 4.340 -0.021 0.000 0.257 68 R C -0.146 176.143 176.300 -0.018 0.000 0.927 68 R CA 0.680 56.777 56.100 -0.005 0.000 1.078 68 R CB 0.170 30.481 30.300 0.019 0.000 1.161 68 R HN 0.222 nan 8.270 nan 0.000 0.529 69 T N 3.250 117.782 114.554 -0.037 0.000 3.154 69 T HA 0.372 4.709 4.350 -0.021 0.000 0.381 69 T C -2.581 172.069 174.700 -0.084 0.000 1.368 69 T CA -1.430 60.631 62.100 -0.064 0.000 1.155 69 T CB 1.705 70.528 68.868 -0.075 0.000 1.120 69 T HN 0.029 nan 8.240 nan 0.000 0.570 70 P HA 0.448 nan 4.420 nan 0.000 0.277 70 P C 1.053 178.291 177.300 -0.103 0.000 1.240 70 P CA 0.393 63.447 63.100 -0.075 0.000 0.798 70 P CB 0.628 32.294 31.700 -0.057 0.000 0.979 71 G N 0.446 109.189 108.800 -0.095 0.000 2.143 71 G HA2 -0.227 3.721 3.960 -0.021 0.000 0.249 71 G HA3 -0.227 3.721 3.960 -0.021 0.000 0.249 71 G C 0.351 175.154 174.900 -0.163 0.000 0.981 71 G CA 0.228 45.259 45.100 -0.114 0.000 0.665 71 G HN 0.762 nan 8.290 nan 0.000 0.528 72 S N -0.777 114.833 115.700 -0.149 0.000 2.537 72 S HA 0.556 5.013 4.470 -0.021 0.000 0.275 72 S C 1.680 176.223 174.600 -0.094 0.000 1.272 72 S CA -0.061 58.037 58.200 -0.169 0.000 1.050 72 S CB 0.925 64.038 63.200 -0.145 0.000 0.961 72 S HN 0.388 nan 8.310 nan 0.000 0.496 73 R N 2.657 123.115 120.500 -0.071 0.000 2.189 73 R HA 0.003 4.330 4.340 -0.021 0.000 0.218 73 R C 0.659 176.955 176.300 -0.005 0.000 1.074 73 R CA 0.736 56.823 56.100 -0.022 0.000 0.991 73 R CB -0.374 29.921 30.300 -0.010 0.000 0.883 73 R HN 0.853 nan 8.270 nan 0.000 0.457 74 N N 0.609 119.304 118.700 -0.009 0.000 2.710 74 N HA -0.204 4.523 4.740 -0.021 0.000 0.249 74 N C 0.289 175.843 175.510 0.073 0.000 1.059 74 N CA 0.404 53.467 53.050 0.022 0.000 0.720 74 N CB -1.169 37.317 38.487 -0.002 0.000 0.983 74 N HN 0.277 nan 8.380 nan 0.000 0.544 75 L N -1.245 120.049 121.223 0.120 0.000 2.042 75 L HA -0.258 4.069 4.340 -0.021 0.000 0.210 75 L C 2.414 179.414 176.870 0.216 0.000 1.076 75 L CA 1.810 56.764 54.840 0.190 0.000 0.749 75 L CB -0.678 41.557 42.059 0.294 0.000 0.893 75 L HN 0.455 nan 8.230 nan 0.000 0.432 76 c N -0.426 118.323 118.600 0.248 0.000 2.413 76 c HA -0.107 4.450 4.570 -0.021 0.000 0.277 76 c C 1.176 175.322 174.090 0.092 0.000 1.265 76 c CA 0.048 56.472 56.329 0.159 0.000 1.752 76 c CB -1.190 41.403 42.510 0.137 0.000 1.998 76 c HN 0.663 nan 8.230 nan 0.000 0.489 77 N N 0.893 119.638 118.700 0.075 0.000 2.726 77 N HA -0.165 4.562 4.740 -0.021 0.000 0.253 77 N C -0.665 174.861 175.510 0.028 0.000 1.059 77 N CA 1.404 54.480 53.050 0.043 0.000 0.701 77 N CB -1.425 37.088 38.487 0.043 0.000 0.899 77 N HN 0.819 nan 8.380 nan 0.000 0.548 78 I N -4.367 116.215 120.570 0.019 0.000 3.263 78 I HA 0.652 4.809 4.170 -0.021 0.000 0.314 78 I C -2.603 173.508 176.117 -0.010 0.000 1.269 78 I CA -2.106 59.198 61.300 0.007 0.000 0.942 78 I CB 2.193 40.199 38.000 0.011 0.000 1.305 78 I HN -0.275 nan 8.210 nan 0.000 0.474 79 P HA 0.053 nan 4.420 nan 0.000 0.267 79 P C 0.435 177.705 177.300 -0.052 0.000 1.205 79 P CA 0.022 63.104 63.100 -0.030 0.000 0.765 79 P CB 1.141 32.833 31.700 -0.014 0.000 0.828 80 c N 2.752 121.283 118.600 -0.114 0.000 2.466 80 c HA -0.051 4.506 4.570 -0.021 0.000 0.283 80 c C 2.371 176.360 174.090 -0.168 0.000 1.472 80 c CA 1.356 57.552 56.329 -0.221 0.000 1.765 80 c CB -1.878 40.364 42.510 -0.448 0.000 1.724 80 c HN 0.735 nan 8.230 nan 0.000 0.560 81 S N -0.489 115.177 115.700 -0.056 0.000 2.511 81 S HA 0.293 4.751 4.470 -0.021 0.000 0.214 81 S C 1.798 176.425 174.600 0.045 0.000 0.997 81 S CA 0.736 58.962 58.200 0.044 0.000 0.908 81 S CB -0.238 62.995 63.200 0.056 0.000 0.803 81 S HN 0.592 nan 8.310 nan 0.000 0.504 82 A N 1.855 124.687 122.820 0.020 0.000 2.121 82 A HA 0.330 4.637 4.320 -0.021 0.000 0.218 82 A C 1.892 179.493 177.584 0.028 0.000 1.154 82 A CA 0.628 52.678 52.037 0.022 0.000 0.679 82 A CB -0.765 18.241 19.000 0.011 0.000 0.795 82 A HN 0.563 nan 8.150 nan 0.000 0.458 83 L N -0.688 120.556 121.223 0.036 0.000 2.622 83 L HA 0.007 4.334 4.340 -0.021 0.000 0.233 83 L C 1.661 178.572 176.870 0.069 0.000 1.156 83 L CA 0.253 55.121 54.840 0.046 0.000 0.866 83 L CB -0.210 41.886 42.059 0.063 0.000 0.980 83 L HN 0.389 nan 8.230 nan 0.000 0.448 84 L N -2.348 118.919 121.223 0.073 0.000 2.575 84 L HA 0.136 4.463 4.340 -0.021 0.000 0.228 84 L C 1.415 178.323 176.870 0.063 0.000 1.075 84 L CA -0.064 54.823 54.840 0.080 0.000 0.867 84 L CB 0.318 42.435 42.059 0.097 0.000 1.097 84 L HN 0.061 nan 8.230 nan 0.000 0.485 85 S N -0.144 115.587 115.700 0.051 0.000 2.572 85 S HA -0.023 4.434 4.470 -0.021 0.000 0.279 85 S C 1.593 176.230 174.600 0.061 0.000 1.341 85 S CA 0.227 58.456 58.200 0.049 0.000 1.043 85 S CB 1.129 64.351 63.200 0.036 0.000 0.887 85 S HN 0.374 nan 8.310 nan 0.000 0.516 86 S N 2.260 118.008 115.700 0.080 0.000 2.420 86 S HA -0.182 4.276 4.470 -0.021 0.000 0.237 86 S C 0.489 175.155 174.600 0.110 0.000 1.023 86 S CA 1.310 59.590 58.200 0.133 0.000 0.991 86 S CB -0.505 62.759 63.200 0.107 0.000 0.792 86 S HN 0.805 nan 8.310 nan 0.000 0.488 87 D N 1.495 121.930 120.400 0.058 0.000 2.393 87 D HA 0.263 4.890 4.640 -0.021 0.000 0.232 87 D C 0.991 177.291 176.300 -0.000 0.000 1.192 87 D CA -0.489 53.531 54.000 0.033 0.000 0.882 87 D CB 0.349 41.164 40.800 0.025 0.000 1.038 87 D HN 0.532 nan 8.370 nan 0.000 0.499 88 I N 0.264 120.813 120.570 -0.035 0.000 3.578 88 I HA 0.013 4.170 4.170 -0.021 0.000 0.295 88 I C 1.425 177.455 176.117 -0.145 0.000 1.280 88 I CA -0.175 61.063 61.300 -0.103 0.000 1.347 88 I CB -0.235 37.660 38.000 -0.174 0.000 1.051 88 I HN 0.074 nan 8.210 nan 0.000 0.460 89 T N 1.985 116.493 114.554 -0.077 0.000 2.755 89 T HA -0.283 4.054 4.350 -0.021 0.000 0.266 89 T C 1.807 176.522 174.700 0.025 0.000 1.041 89 T CA 2.259 64.353 62.100 -0.010 0.000 1.147 89 T CB -0.237 68.657 68.868 0.042 0.000 0.847 89 T HN 0.699 nan 8.240 nan 0.000 0.478 90 A N 0.008 122.819 122.820 -0.014 0.000 2.140 90 A HA 0.292 4.599 4.320 -0.021 0.000 0.209 90 A C 2.446 180.004 177.584 -0.043 0.000 1.181 90 A CA 0.722 52.763 52.037 0.006 0.000 0.824 90 A CB -0.130 18.875 19.000 0.009 0.000 0.879 90 A HN 0.379 nan 8.150 nan 0.000 0.480 91 S N 0.295 115.938 115.700 -0.094 0.000 2.359 91 S HA -0.163 4.294 4.470 -0.021 0.000 0.224 91 S C 1.718 176.239 174.600 -0.133 0.000 1.035 91 S CA 1.751 59.892 58.200 -0.097 0.000 1.018 91 S CB -0.427 62.709 63.200 -0.106 0.000 0.876 91 S HN 0.359 nan 8.310 nan 0.000 0.448 92 V N 2.586 122.355 119.914 -0.242 0.000 3.078 92 V HA -0.148 3.959 4.120 -0.021 0.000 0.265 92 V C 1.697 177.716 176.094 -0.126 0.000 1.122 92 V CA 1.131 63.278 62.300 -0.254 0.000 1.141 92 V CB -1.340 30.201 31.823 -0.470 0.000 0.735 92 V HN 0.451 nan 8.190 nan 0.000 0.498 93 N N -0.175 118.493 118.700 -0.054 0.000 2.091 93 N HA -0.225 4.502 4.740 -0.021 0.000 0.193 93 N C 1.575 177.050 175.510 -0.059 0.000 1.021 93 N CA 2.000 55.038 53.050 -0.020 0.000 0.862 93 N CB -0.342 38.143 38.487 -0.003 0.000 1.018 93 N HN 0.434 nan 8.380 nan 0.000 0.429 94 c N -0.287 118.258 118.600 -0.092 0.000 2.562 94 c HA 0.294 4.851 4.570 -0.021 0.000 0.266 94 c C 2.472 176.437 174.090 -0.209 0.000 1.382 94 c CA -0.177 56.045 56.329 -0.178 0.000 1.742 94 c CB -1.387 41.021 42.510 -0.169 0.000 1.812 94 c HN 0.474 nan 8.230 nan 0.000 0.559 95 A N 0.795 123.546 122.820 -0.114 0.000 1.911 95 A HA -0.032 4.275 4.320 -0.021 0.000 0.212 95 A C 2.112 179.723 177.584 0.045 0.000 1.189 95 A CA 0.870 52.886 52.037 -0.036 0.000 0.639 95 A CB -0.278 18.662 19.000 -0.099 0.000 0.839 95 A HN 0.575 nan 8.150 nan 0.000 0.449 96 K N -0.034 120.382 120.400 0.025 0.000 2.288 96 K HA -0.037 4.270 4.320 -0.021 0.000 0.201 96 K C 1.672 178.441 176.600 0.282 0.000 1.048 96 K CA 1.218 57.659 56.287 0.257 0.000 0.956 96 K CB 0.005 32.510 32.500 0.008 0.000 0.746 96 K HN 0.409 nan 8.250 nan 0.000 0.461 97 K N 0.302 120.740 120.400 0.064 0.000 2.214 97 K HA 0.149 4.457 4.320 -0.021 0.000 0.201 97 K C 1.772 178.313 176.600 -0.099 0.000 1.049 97 K CA 0.329 56.614 56.287 -0.003 0.000 0.978 97 K CB 0.175 32.636 32.500 -0.065 0.000 0.842 97 K HN -0.025 nan 8.250 nan 0.000 0.474 98 I N 2.280 122.682 120.570 -0.280 0.000 2.953 98 I HA -0.226 3.931 4.170 -0.021 0.000 0.271 98 I C 1.916 177.966 176.117 -0.112 0.000 1.286 98 I CA 0.890 61.942 61.300 -0.413 0.000 1.449 98 I CB -0.265 37.312 38.000 -0.704 0.000 1.086 98 I HN 0.023 nan 8.210 nan 0.000 0.483 99 V N -3.720 116.191 119.914 -0.005 0.000 2.992 99 V HA -0.041 4.066 4.120 -0.021 0.000 0.250 99 V C 2.293 178.440 176.094 0.087 0.000 1.090 99 V CA 1.198 63.538 62.300 0.068 0.000 1.101 99 V CB -0.302 31.593 31.823 0.120 0.000 0.743 99 V HN 0.357 nan 8.190 nan 0.000 0.468 100 S N 1.022 116.761 115.700 0.064 0.000 2.469 100 S HA -0.270 4.187 4.470 -0.021 0.000 0.238 100 S C 1.798 176.426 174.600 0.045 0.000 0.998 100 S CA 1.605 59.835 58.200 0.051 0.000 0.957 100 S CB -0.879 62.346 63.200 0.041 0.000 0.764 100 S HN 0.717 nan 8.310 nan 0.000 0.514 101 D N 0.850 121.278 120.400 0.048 0.000 2.228 101 D HA -0.071 4.556 4.640 -0.021 0.000 0.203 101 D C 1.586 177.909 176.300 0.039 0.000 0.988 101 D CA 1.742 55.775 54.000 0.055 0.000 0.864 101 D CB -0.739 40.103 40.800 0.071 0.000 0.928 101 D HN 0.648 nan 8.370 nan 0.000 0.469 102 G N 0.094 108.922 108.800 0.047 0.000 2.199 102 G HA2 -0.330 3.617 3.960 -0.021 0.000 0.254 102 G HA3 -0.330 3.617 3.960 -0.021 0.000 0.254 102 G C 0.921 175.848 174.900 0.045 0.000 0.982 102 G CA 0.505 45.631 45.100 0.044 0.000 0.632 102 G HN 0.477 nan 8.290 nan 0.000 0.529 103 N N 1.351 120.075 118.700 0.039 0.000 2.268 103 N HA 0.385 5.112 4.740 -0.021 0.000 0.204 103 N C 1.404 176.949 175.510 0.058 0.000 1.124 103 N CA 1.729 54.800 53.050 0.036 0.000 0.838 103 N CB -0.228 38.265 38.487 0.010 0.000 0.994 103 N HN 1.638 nan 8.380 nan 0.000 0.489 104 G N 1.251 110.098 108.800 0.079 0.000 2.645 104 G HA2 -0.302 3.645 3.960 -0.021 0.000 0.239 104 G HA3 -0.302 3.645 3.960 -0.021 0.000 0.239 104 G C 0.724 175.647 174.900 0.037 0.000 1.331 104 G CA 0.152 45.307 45.100 0.091 0.000 0.890 104 G HN 0.296 nan 8.290 nan 0.000 0.572 105 M N 0.951 120.519 119.600 -0.052 0.000 2.630 105 M HA 0.028 4.495 4.480 -0.021 0.000 0.254 105 M C 1.685 178.115 176.300 0.217 0.000 1.092 105 M CA 0.554 55.806 55.300 -0.079 0.000 1.087 105 M CB -0.275 31.960 32.600 -0.608 0.000 1.453 105 M HN 0.439 nan 8.290 nan 0.000 0.509 106 N N 0.945 119.742 118.700 0.161 0.000 2.535 106 N HA 0.025 4.752 4.740 -0.021 0.000 0.203 106 N C 1.056 176.640 175.510 0.123 0.000 1.301 106 N CA 0.386 53.544 53.050 0.180 0.000 0.859 106 N CB 0.178 38.743 38.487 0.130 0.000 1.055 106 N HN 0.338 nan 8.380 nan 0.000 0.457 107 A N -0.683 122.191 122.820 0.091 0.000 2.178 107 A HA 0.070 4.378 4.320 -0.021 0.000 0.211 107 A C 0.490 177.886 177.584 -0.314 0.000 1.157 107 A CA -0.042 51.869 52.037 -0.209 0.000 0.780 107 A CB 0.230 18.902 19.000 -0.546 0.000 0.828 107 A HN 0.233 nan 8.150 nan 0.000 0.476 108 W N -0.517 120.822 121.300 0.065 0.000 2.666 108 W HA 0.377 5.024 4.660 -0.022 0.000 0.334 108 W C 1.170 177.753 176.519 0.106 0.000 1.051 108 W CA -0.247 57.151 57.345 0.088 0.000 1.224 108 W CB 1.802 31.309 29.460 0.078 0.000 1.405 108 W HN 0.015 nan 8.180 nan 0.000 0.513 109 V N 0.389 120.480 119.914 0.295 0.000 2.488 109 V HA -0.098 4.009 4.120 -0.021 0.000 0.246 109 V C 1.536 177.741 176.094 0.184 0.000 1.046 109 V CA 2.068 64.486 62.300 0.196 0.000 1.053 109 V CB -0.860 31.045 31.823 0.137 0.000 0.679 109 V HN 0.577 nan 8.190 nan 0.000 0.458 110 A N -0.215 122.731 122.820 0.210 0.000 1.835 110 A HA -0.070 4.237 4.320 -0.021 0.000 0.213 110 A C 1.949 179.582 177.584 0.081 0.000 1.210 110 A CA 1.264 53.372 52.037 0.119 0.000 0.605 110 A CB -1.379 17.698 19.000 0.128 0.000 0.860 110 A HN 0.765 nan 8.150 nan 0.000 0.447 111 W N 1.177 122.453 121.300 -0.040 0.000 2.313 111 W HA -0.272 4.375 4.660 -0.022 0.000 0.293 111 W C 2.349 178.825 176.519 -0.072 0.000 1.216 111 W CA 2.449 59.728 57.345 -0.111 0.000 1.223 111 W CB -0.106 29.255 29.460 -0.167 0.000 1.138 111 W HN 0.377 nan 8.180 nan 0.000 0.535 112 R N 0.121 120.823 120.500 0.338 0.000 2.097 112 R HA -0.225 4.102 4.340 -0.021 0.000 0.236 112 R C 1.764 178.000 176.300 -0.107 0.000 1.135 112 R CA 2.276 58.510 56.100 0.224 0.000 0.934 112 R CB -0.694 29.763 30.300 0.262 0.000 0.846 112 R HN 0.124 nan 8.270 nan 0.000 0.431 113 N N -0.604 118.049 118.700 -0.079 0.000 2.368 113 N HA 0.056 4.783 4.740 -0.021 0.000 0.178 113 N C 1.340 176.728 175.510 -0.203 0.000 1.076 113 N CA 0.456 53.426 53.050 -0.133 0.000 0.889 113 N CB 0.318 38.767 38.487 -0.063 0.000 1.040 113 N HN 0.230 nan 8.380 nan 0.000 0.463 114 R N -0.864 119.502 120.500 -0.224 0.000 2.173 114 R HA 0.233 4.560 4.340 -0.021 0.000 0.208 114 R C 0.823 176.848 176.300 -0.458 0.000 1.035 114 R CA 0.605 56.514 56.100 -0.318 0.000 1.004 114 R CB 0.274 30.378 30.300 -0.327 0.000 0.917 114 R HN 0.137 nan 8.270 nan 0.000 0.462 115 c N -0.300 117.951 118.600 -0.582 0.000 3.559 115 c HA 0.240 4.797 4.570 -0.021 0.000 0.314 115 c C 0.591 173.915 174.090 -1.276 0.000 1.419 115 c CA -0.674 55.172 56.329 -0.804 0.000 1.775 115 c CB 0.080 42.185 42.510 -0.676 0.000 2.430 115 c HN 0.206 nan 8.230 nan 0.000 0.686 116 K N 0.665 120.260 120.400 -1.342 0.000 2.143 116 K HA 0.481 4.789 4.320 -0.021 0.000 0.272 116 K C 1.149 177.432 176.600 -0.529 0.000 1.001 116 K CA 0.890 56.403 56.287 -1.289 0.000 0.915 116 K CB 0.592 32.275 32.500 -1.361 0.000 1.047 116 K HN 0.303 nan 8.250 nan 0.000 0.458 117 G N 1.766 110.377 108.800 -0.315 0.000 2.179 117 G HA2 -0.316 3.632 3.960 -0.021 0.000 0.260 117 G HA3 -0.316 3.632 3.960 -0.021 0.000 0.260 117 G C 0.229 175.059 174.900 -0.116 0.000 0.977 117 G CA 0.729 45.739 45.100 -0.150 0.000 0.641 117 G HN 0.834 nan 8.290 nan 0.000 0.533 118 T N -1.279 113.185 114.554 -0.150 0.000 2.828 118 T HA 0.449 4.786 4.350 -0.021 0.000 0.290 118 T C 0.097 174.791 174.700 -0.010 0.000 1.019 118 T CA 0.332 62.383 62.100 -0.082 0.000 1.031 118 T CB 1.684 70.509 68.868 -0.070 0.000 1.001 118 T HN 0.222 nan 8.240 nan 0.000 0.531 119 D N 0.871 121.260 120.400 -0.017 0.000 2.346 119 D HA 0.137 4.764 4.640 -0.021 0.000 0.260 119 D C 1.198 177.526 176.300 0.048 0.000 1.252 119 D CA -0.204 53.789 54.000 -0.011 0.000 0.895 119 D CB 0.527 41.287 40.800 -0.067 0.000 1.097 119 D HN 0.507 nan 8.370 nan 0.000 0.489 120 V N 1.750 121.749 119.914 0.142 0.000 3.085 120 V HA 0.007 4.114 4.120 -0.021 0.000 0.245 120 V C 1.762 178.002 176.094 0.243 0.000 1.114 120 V CA 0.412 62.909 62.300 0.328 0.000 1.108 120 V CB -0.583 31.428 31.823 0.312 0.000 0.798 120 V HN 0.299 nan 8.190 nan 0.000 0.471 121 Q N 1.925 121.800 119.800 0.126 0.000 2.308 121 Q HA 0.027 4.354 4.340 -0.021 0.000 0.209 121 Q C 2.230 178.272 176.000 0.071 0.000 0.985 121 Q CA 2.085 57.947 55.803 0.097 0.000 0.881 121 Q CB -0.761 28.011 28.738 0.055 0.000 0.917 121 Q HN 0.806 nan 8.270 nan 0.000 0.443 122 A N -1.214 121.607 122.820 0.001 0.000 2.067 122 A HA -0.091 4.216 4.320 -0.021 0.000 0.217 122 A C 1.360 178.893 177.584 -0.085 0.000 1.156 122 A CA 0.507 52.482 52.037 -0.103 0.000 0.683 122 A CB -0.642 18.210 19.000 -0.246 0.000 0.808 122 A HN 0.543 nan 8.150 nan 0.000 0.455 123 W N 0.286 121.638 121.300 0.087 0.000 2.584 123 W HA 0.099 4.745 4.660 -0.023 0.000 0.264 123 W C 1.652 178.228 176.519 0.096 0.000 1.264 123 W CA 0.654 58.065 57.345 0.110 0.000 1.306 123 W CB -0.069 29.476 29.460 0.141 0.000 1.110 123 W HN 0.423 nan 8.180 nan 0.000 0.606 124 I N -1.483 119.256 120.570 0.281 0.000 3.861 124 I HA 0.310 4.467 4.170 -0.021 0.000 0.329 124 I C 0.885 177.075 176.117 0.121 0.000 1.321 124 I CA -0.170 61.244 61.300 0.189 0.000 1.126 124 I CB -0.366 37.734 38.000 0.168 0.000 1.018 124 I HN -0.229 nan 8.210 nan 0.000 0.407 125 R N 1.113 121.673 120.500 0.100 0.000 2.643 125 R HA 0.559 4.886 4.340 -0.021 0.000 0.272 125 R C 1.067 177.397 176.300 0.050 0.000 0.995 125 R CA 0.413 56.546 56.100 0.055 0.000 1.032 125 R CB 1.328 31.641 30.300 0.022 0.000 1.126 125 R HN 0.336 nan 8.270 nan 0.000 0.505 126 G N 0.719 109.540 108.800 0.034 0.000 2.184 126 G HA2 -0.283 3.664 3.960 -0.021 0.000 0.264 126 G HA3 -0.283 3.664 3.960 -0.021 0.000 0.264 126 G C -0.174 174.747 174.900 0.034 0.000 0.975 126 G CA 0.302 45.419 45.100 0.029 0.000 0.642 126 G HN 0.626 nan 8.290 nan 0.000 0.536 127 c N -0.643 117.984 118.600 0.044 0.000 2.710 127 c HA 0.901 5.458 4.570 -0.021 0.000 0.367 127 c C 0.671 174.784 174.090 0.039 0.000 1.315 127 c CA -0.880 55.474 56.329 0.043 0.000 1.764 127 c CB 1.758 44.302 42.510 0.057 0.000 2.182 127 c HN 0.659 nan 8.230 nan 0.000 0.491 128 R N 0.650 121.170 120.500 0.035 0.000 2.589 128 R HA 0.801 5.128 4.340 -0.021 0.000 0.293 128 R C -1.329 174.991 176.300 0.033 0.000 0.963 128 R CA -0.382 55.736 56.100 0.030 0.000 0.905 128 R CB 0.679 30.993 30.300 0.023 0.000 1.144 128 R HN 0.697 nan 8.270 nan 0.000 0.459 129 L N 0.000 121.243 121.223 0.033 0.000 2.949 129 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 129 L CA 0.000 54.860 54.840 0.034 0.000 0.813 129 L CB 0.000 42.083 42.059 0.039 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502