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 1sf4_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 0.000 176.695 176.600 0.159 0.000 0.988 1 K CA 0.000 56.360 56.287 0.122 0.000 0.838 1 K CB 0.000 32.622 32.500 0.203 0.000 1.064 2 V N 3.215 123.157 119.914 0.046 0.000 2.349 2 V HA 0.508 4.619 4.120 -0.014 0.000 0.284 2 V C -0.958 175.136 176.094 -0.000 0.000 1.014 2 V CA -0.606 61.741 62.300 0.079 0.000 0.826 2 V CB 0.475 32.312 31.823 0.023 0.000 1.009 2 V HN 0.518 nan 8.190 nan 0.000 0.431 3 F N 2.181 122.159 119.950 0.045 0.000 2.425 3 F HA 0.779 5.308 4.527 0.003 0.000 0.331 3 F C 1.129 176.887 175.800 -0.069 0.000 1.085 3 F CA -0.143 57.857 58.000 -0.000 0.000 1.028 3 F CB 1.702 40.711 39.000 0.016 0.000 1.177 3 F HN 0.564 nan 8.300 nan 0.000 0.487 4 G N 1.472 110.295 108.800 0.037 0.000 2.547 4 G HA2 0.252 4.204 3.960 -0.014 0.000 0.291 4 G HA3 0.252 4.204 3.960 -0.014 0.000 0.291 4 G C 0.749 175.488 174.900 -0.267 0.000 1.211 4 G CA -0.557 44.489 45.100 -0.091 0.000 0.950 4 G HN 0.736 nan 8.290 nan 0.000 0.504 5 R N -1.138 119.159 120.500 -0.339 0.000 2.070 5 R HA -0.098 4.234 4.340 -0.014 0.000 0.232 5 R C 2.024 178.172 176.300 -0.253 0.000 1.138 5 R CA 1.930 57.745 56.100 -0.475 0.000 0.936 5 R CB -0.700 29.462 30.300 -0.230 0.000 0.839 5 R HN 0.449 nan 8.270 nan 0.000 0.429 6 c N 1.196 119.726 118.600 -0.117 0.000 2.576 6 c HA 0.164 4.726 4.570 -0.014 0.000 0.267 6 c C 0.992 175.075 174.090 -0.012 0.000 1.364 6 c CA -0.068 56.234 56.329 -0.046 0.000 1.723 6 c CB -0.606 41.892 42.510 -0.021 0.000 1.778 6 c HN 0.497 nan 8.230 nan 0.000 0.572 7 E N -0.471 119.730 120.200 0.001 0.000 2.601 7 E HA 0.126 4.468 4.350 -0.014 0.000 0.219 7 E C 1.317 178.090 176.600 0.289 0.000 0.964 7 E CA -0.021 56.439 56.400 0.100 0.000 1.050 7 E CB 0.308 30.045 29.700 0.062 0.000 1.068 7 E HN 0.488 nan 8.360 nan 0.000 0.496 8 L N -0.112 121.222 121.223 0.185 0.000 2.408 8 L HA 0.326 4.657 4.340 -0.014 0.000 0.215 8 L C 1.476 178.268 176.870 -0.130 0.000 1.081 8 L CA 1.099 55.947 54.840 0.015 0.000 0.840 8 L CB 0.310 42.329 42.059 -0.066 0.000 1.002 8 L HN -0.033 nan 8.230 nan 0.000 0.468 9 A N -1.199 121.609 122.820 -0.020 0.000 2.503 9 A HA 0.642 4.953 4.320 -0.014 0.000 0.263 9 A C 1.807 179.406 177.584 0.024 0.000 1.258 9 A CA 0.414 52.453 52.037 0.003 0.000 0.936 9 A CB -0.382 18.655 19.000 0.063 0.000 1.070 9 A HN 0.315 nan 8.150 nan 0.000 0.522 10 A N -0.513 122.326 122.820 0.032 0.000 2.208 10 A HA 0.442 4.754 4.320 -0.014 0.000 0.209 10 A C 1.895 179.499 177.584 0.033 0.000 1.161 10 A CA 1.112 53.170 52.037 0.036 0.000 0.782 10 A CB -0.297 18.726 19.000 0.038 0.000 0.816 10 A HN 0.937 nan 8.150 nan 0.000 0.477 11 A N -0.919 121.926 122.820 0.042 0.000 2.251 11 A HA 0.267 4.578 4.320 -0.014 0.000 0.209 11 A C 1.881 179.551 177.584 0.143 0.000 1.187 11 A CA 0.519 52.606 52.037 0.083 0.000 0.823 11 A CB -0.451 18.623 19.000 0.122 0.000 0.846 11 A HN 0.488 nan 8.150 nan 0.000 0.486 12 M N -0.765 118.861 119.600 0.044 0.000 2.200 12 M HA -0.083 4.388 4.480 -0.014 0.000 0.265 12 M C 2.125 178.416 176.300 -0.015 0.000 1.066 12 M CA 1.532 56.825 55.300 -0.011 0.000 1.127 12 M CB -0.177 32.370 32.600 -0.088 0.000 1.379 12 M HN 0.399 nan 8.290 nan 0.000 0.420 13 K N 0.354 120.751 120.400 -0.005 0.000 2.365 13 K HA -0.120 4.191 4.320 -0.014 0.000 0.199 13 K C 2.017 178.586 176.600 -0.052 0.000 1.045 13 K CA 0.802 57.079 56.287 -0.017 0.000 0.962 13 K CB 0.096 32.599 32.500 0.004 0.000 0.759 13 K HN 0.173 nan 8.250 nan 0.000 0.469 14 R N -0.565 119.893 120.500 -0.071 0.000 2.193 14 R HA -0.060 4.272 4.340 -0.014 0.000 0.213 14 R C 0.633 176.722 176.300 -0.351 0.000 1.055 14 R CA 1.138 57.125 56.100 -0.188 0.000 0.995 14 R CB 0.068 30.245 30.300 -0.206 0.000 0.893 14 R HN 0.323 nan 8.270 nan 0.000 0.459 15 H N -1.569 117.429 119.070 -0.121 0.000 2.529 15 H HA 0.263 4.810 4.556 -0.016 0.000 0.277 15 H C 0.753 175.946 175.328 -0.224 0.000 1.004 15 H CA 0.612 56.561 56.048 -0.165 0.000 1.167 15 H CB 1.250 30.904 29.762 -0.180 0.000 1.445 15 H HN 0.468 nan 8.280 nan 0.000 0.554 16 G N 0.748 109.472 108.800 -0.126 0.000 2.143 16 G HA2 -0.295 3.657 3.960 -0.014 0.000 0.248 16 G HA3 -0.295 3.657 3.960 -0.014 0.000 0.248 16 G C 0.894 175.685 174.900 -0.182 0.000 0.991 16 G CA 0.388 45.388 45.100 -0.167 0.000 0.689 16 G HN 0.448 nan 8.290 nan 0.000 0.522 17 L N 0.292 121.416 121.223 -0.164 0.000 2.599 17 L HA 0.147 4.478 4.340 -0.014 0.000 0.230 17 L C 1.232 178.099 176.870 -0.005 0.000 1.141 17 L CA 0.204 54.931 54.840 -0.188 0.000 0.877 17 L CB 0.012 41.771 42.059 -0.499 0.000 1.009 17 L HN 0.249 nan 8.230 nan 0.000 0.447 18 D N 1.479 121.900 120.400 0.036 0.000 2.382 18 D HA -0.087 4.545 4.640 -0.014 0.000 0.259 18 D C 0.440 176.834 176.300 0.158 0.000 1.224 18 D CA 0.326 54.385 54.000 0.098 0.000 0.894 18 D CB 0.178 41.014 40.800 0.060 0.000 1.127 18 D HN 0.059 nan 8.370 nan 0.000 0.487 19 N N 2.894 121.718 118.700 0.207 0.000 2.721 19 N HA -0.315 4.417 4.740 -0.014 0.000 0.249 19 N C -0.945 174.687 175.510 0.203 0.000 1.072 19 N CA 0.438 53.603 53.050 0.193 0.000 0.710 19 N CB -1.594 36.965 38.487 0.120 0.000 0.993 19 N HN 0.500 nan 8.380 nan 0.000 0.547 20 Y N 1.467 121.847 120.300 0.134 0.000 2.365 20 Y HA 0.273 4.815 4.550 -0.013 0.000 0.340 20 Y C 1.314 177.274 175.900 0.101 0.000 1.016 20 Y CA -0.556 57.585 58.100 0.067 0.000 1.196 20 Y CB 0.543 38.985 38.460 -0.029 0.000 1.167 20 Y HN 0.240 nan 8.280 nan 0.000 0.509 21 R N 4.623 124.575 120.500 -0.914 0.000 3.205 21 R HA -0.219 4.112 4.340 -0.014 0.000 0.249 21 R C 0.850 176.894 176.300 -0.427 0.000 0.937 21 R CA 0.987 56.633 56.100 -0.756 0.000 0.641 21 R CB -1.546 28.178 30.300 -0.960 0.000 1.114 21 R HN 1.506 nan 8.270 nan 0.000 0.451 22 G N -1.108 107.518 108.800 -0.290 0.000 2.234 22 G HA2 -0.363 3.588 3.960 -0.014 0.000 0.260 22 G HA3 -0.363 3.588 3.960 -0.014 0.000 0.260 22 G C -0.429 174.339 174.900 -0.221 0.000 0.987 22 G CA 0.606 45.535 45.100 -0.285 0.000 0.625 22 G HN 0.430 nan 8.290 nan 0.000 0.532 23 Y N 1.250 121.555 120.300 0.009 0.000 2.341 23 Y HA 0.752 5.293 4.550 -0.014 0.000 0.337 23 Y C 0.734 176.718 175.900 0.140 0.000 1.014 23 Y CA -0.849 57.249 58.100 -0.003 0.000 1.111 23 Y CB 1.850 40.260 38.460 -0.083 0.000 1.194 23 Y HN 0.131 nan 8.280 nan 0.000 0.462 24 S N 1.908 117.727 115.700 0.199 0.000 2.632 24 S HA 0.129 4.590 4.470 -0.014 0.000 0.267 24 S C 1.170 175.950 174.600 0.301 0.000 1.276 24 S CA -0.565 57.751 58.200 0.193 0.000 0.998 24 S CB 0.509 63.774 63.200 0.109 0.000 0.953 24 S HN 0.748 nan 8.310 nan 0.000 0.547 25 L N 3.931 125.325 121.223 0.285 0.000 2.131 25 L HA 0.140 4.472 4.340 -0.014 0.000 0.210 25 L C 2.093 179.128 176.870 0.275 0.000 1.092 25 L CA 2.440 57.479 54.840 0.332 0.000 0.759 25 L CB -1.170 41.001 42.059 0.187 0.000 0.903 25 L HN 0.825 nan 8.230 nan 0.000 0.435 26 G N -0.994 107.905 108.800 0.165 0.000 2.484 26 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.218 26 G HA3 -0.218 3.734 3.960 -0.014 0.000 0.218 26 G C 1.285 176.230 174.900 0.074 0.000 1.130 26 G CA 0.468 45.645 45.100 0.127 0.000 0.784 26 G HN 0.463 nan 8.290 nan 0.000 0.543 27 N N -0.385 118.283 118.700 -0.054 0.000 2.461 27 N HA -0.002 4.730 4.740 -0.014 0.000 0.188 27 N C 1.349 176.565 175.510 -0.490 0.000 1.134 27 N CA 0.310 53.213 53.050 -0.246 0.000 0.878 27 N CB -0.044 38.211 38.487 -0.387 0.000 0.972 27 N HN 0.588 nan 8.380 nan 0.000 0.456 28 W N 0.267 121.492 121.300 -0.125 0.000 2.601 28 W HA 0.072 4.723 4.660 -0.014 0.000 0.292 28 W C 2.120 178.541 176.519 -0.163 0.000 1.153 28 W CA -0.111 57.105 57.345 -0.214 0.000 1.448 28 W CB -0.536 28.821 29.460 -0.171 0.000 1.113 28 W HN -0.230 nan 8.180 nan 0.000 0.548 29 V N 0.145 120.166 119.914 0.178 0.000 2.469 29 V HA -0.366 3.745 4.120 -0.014 0.000 0.251 29 V C 2.156 178.255 176.094 0.008 0.000 1.064 29 V CA 1.683 64.063 62.300 0.134 0.000 1.066 29 V CB -1.341 30.599 31.823 0.196 0.000 0.667 29 V HN 0.482 nan 8.190 nan 0.000 0.461 30 c N 0.711 119.229 118.600 -0.138 0.000 2.413 30 c HA -0.184 4.378 4.570 -0.014 0.000 0.276 30 c C 3.092 176.880 174.090 -0.502 0.000 1.236 30 c CA 1.150 57.092 56.329 -0.645 0.000 1.735 30 c CB -1.229 40.807 42.510 -0.789 0.000 2.031 30 c HN 0.586 nan 8.230 nan 0.000 0.474 31 A N 0.221 122.946 122.820 -0.158 0.000 1.933 31 A HA 0.134 4.445 4.320 -0.014 0.000 0.218 31 A C 2.474 180.008 177.584 -0.083 0.000 1.175 31 A CA 2.095 54.143 52.037 0.018 0.000 0.628 31 A CB -1.117 17.872 19.000 -0.018 0.000 0.814 31 A HN 0.944 nan 8.150 nan 0.000 0.444 32 A N -0.118 122.608 122.820 -0.157 0.000 2.024 32 A HA -0.185 4.127 4.320 -0.014 0.000 0.220 32 A C 2.015 179.353 177.584 -0.410 0.000 1.164 32 A CA 2.305 54.240 52.037 -0.169 0.000 0.643 32 A CB -0.352 18.602 19.000 -0.076 0.000 0.806 32 A HN 0.448 nan 8.150 nan 0.000 0.451 33 K N -1.243 118.693 120.400 -0.774 0.000 2.365 33 K HA 0.036 4.348 4.320 -0.014 0.000 0.199 33 K C 0.616 176.793 176.600 -0.705 0.000 1.045 33 K CA 1.005 56.596 56.287 -1.161 0.000 0.962 33 K CB -0.413 31.241 32.500 -1.410 0.000 0.759 33 K HN 0.379 nan 8.250 nan 0.000 0.469 34 F N 0.271 120.041 119.950 -0.301 0.000 2.727 34 F HA 0.259 4.779 4.527 -0.012 0.000 0.302 34 F C 1.556 177.311 175.800 -0.075 0.000 1.097 34 F CA 0.101 58.003 58.000 -0.163 0.000 1.330 34 F CB 0.521 39.429 39.000 -0.153 0.000 1.084 34 F HN 0.024 nan 8.300 nan 0.000 0.578 35 E N -1.388 118.848 120.200 0.059 0.000 2.332 35 E HA 0.195 4.537 4.350 -0.014 0.000 0.202 35 E C 1.214 177.837 176.600 0.038 0.000 0.877 35 E CA 0.556 57.010 56.400 0.091 0.000 0.979 35 E CB 0.363 30.152 29.700 0.148 0.000 0.969 35 E HN 0.078 nan 8.360 nan 0.000 0.495 36 S N 0.655 116.341 115.700 -0.023 0.000 2.817 36 S HA 0.048 4.509 4.470 -0.014 0.000 0.262 36 S C 0.021 174.587 174.600 -0.056 0.000 1.051 36 S CA -0.217 57.972 58.200 -0.017 0.000 1.185 36 S CB 0.366 63.575 63.200 0.016 0.000 1.152 36 S HN 0.176 nan 8.310 nan 0.000 0.653 37 N N 1.603 120.194 118.700 -0.182 0.000 2.727 37 N HA -0.235 4.497 4.740 -0.014 0.000 0.251 37 N C -0.609 174.843 175.510 -0.096 0.000 1.040 37 N CA 0.473 53.365 53.050 -0.263 0.000 0.712 37 N CB -2.221 36.210 38.487 -0.094 0.000 0.912 37 N HN 0.291 nan 8.380 nan 0.000 0.545 38 F N -3.273 116.681 119.950 0.007 0.000 3.091 38 F HA -0.281 4.238 4.527 -0.013 0.000 0.288 38 F C 0.687 176.539 175.800 0.086 0.000 0.907 38 F CA 1.043 59.062 58.000 0.032 0.000 1.028 38 F CB -1.890 37.150 39.000 0.066 0.000 1.022 38 F HN 0.564 nan 8.300 nan 0.000 0.665 39 N N -0.364 118.445 118.700 0.182 0.000 2.352 39 N HA 0.430 5.161 4.740 -0.014 0.000 0.291 39 N C 0.776 176.353 175.510 0.112 0.000 1.040 39 N CA 0.155 53.306 53.050 0.168 0.000 0.864 39 N CB 1.443 40.004 38.487 0.123 0.000 1.440 39 N HN 0.052 nan 8.380 nan 0.000 0.483 40 T N 0.316 114.948 114.554 0.130 0.000 2.985 40 T HA -0.039 4.302 4.350 -0.014 0.000 0.266 40 T C 0.989 175.736 174.700 0.078 0.000 1.076 40 T CA 1.007 63.158 62.100 0.085 0.000 1.135 40 T CB -0.069 68.855 68.868 0.093 0.000 0.890 40 T HN 0.559 nan 8.240 nan 0.000 0.480 41 Q N 0.894 120.743 119.800 0.082 0.000 2.320 41 Q HA 0.439 4.771 4.340 -0.014 0.000 0.201 41 Q C 0.450 176.476 176.000 0.042 0.000 0.910 41 Q CA -0.289 55.552 55.803 0.063 0.000 0.946 41 Q CB 0.233 29.007 28.738 0.061 0.000 1.062 41 Q HN 0.631 nan 8.270 nan 0.000 0.503 42 A N 1.801 124.646 122.820 0.042 0.000 2.376 42 A HA 0.306 4.617 4.320 -0.014 0.000 0.298 42 A C 0.202 177.791 177.584 0.007 0.000 1.271 42 A CA -0.167 51.885 52.037 0.024 0.000 0.926 42 A CB -0.102 18.916 19.000 0.030 0.000 1.141 42 A HN 0.167 nan 8.150 nan 0.000 0.539 43 T N 0.610 115.149 114.554 -0.024 0.000 2.887 43 T HA 0.720 5.062 4.350 -0.014 0.000 0.288 43 T C -0.646 174.000 174.700 -0.090 0.000 1.021 43 T CA -0.865 61.189 62.100 -0.076 0.000 1.000 43 T CB 1.235 70.007 68.868 -0.161 0.000 1.034 43 T HN 0.571 nan 8.240 nan 0.000 0.467 44 N N 0.290 118.930 118.700 -0.101 0.000 2.308 44 N HA 0.459 5.191 4.740 -0.014 0.000 0.283 44 N C -1.106 174.353 175.510 -0.084 0.000 1.105 44 N CA -1.002 52.003 53.050 -0.075 0.000 0.840 44 N CB 2.521 40.990 38.487 -0.029 0.000 1.633 44 N HN 0.716 nan 8.380 nan 0.000 0.476 45 R N 1.293 121.751 120.500 -0.070 0.000 2.577 45 R HA 0.348 4.679 4.340 -0.014 0.000 0.269 45 R C -0.799 175.490 176.300 -0.018 0.000 1.084 45 R CA -0.391 55.679 56.100 -0.050 0.000 1.163 45 R CB 0.656 30.929 30.300 -0.044 0.000 1.100 45 R HN 0.623 nan 8.270 nan 0.000 0.547 46 N N -0.351 118.347 118.700 -0.004 0.000 2.312 46 N HA 0.126 4.857 4.740 -0.014 0.000 0.296 46 N C -0.575 174.938 175.510 0.005 0.000 1.193 46 N CA -0.466 52.589 53.050 0.008 0.000 0.773 46 N CB 2.290 40.792 38.487 0.024 0.000 1.435 46 N HN 0.527 nan 8.380 nan 0.000 0.484 47 T N 0.316 114.875 114.554 0.008 0.000 3.308 47 T HA -0.045 4.297 4.350 -0.014 0.000 0.255 47 T C 0.571 175.273 174.700 0.004 0.000 1.162 47 T CA 0.499 62.601 62.100 0.004 0.000 1.031 47 T CB -0.366 68.506 68.868 0.006 0.000 0.973 47 T HN 0.575 nan 8.240 nan 0.000 0.544 48 D N -0.175 120.229 120.400 0.006 0.000 2.360 48 D HA 0.188 4.819 4.640 -0.014 0.000 0.210 48 D C 1.656 177.946 176.300 -0.017 0.000 1.047 48 D CA 0.620 54.620 54.000 -0.001 0.000 0.854 48 D CB -0.404 40.404 40.800 0.014 0.000 0.936 48 D HN 0.337 nan 8.370 nan 0.000 0.514 49 G N 0.719 109.513 108.800 -0.010 0.000 2.234 49 G HA2 -0.305 3.646 3.960 -0.014 0.000 0.260 49 G HA3 -0.305 3.646 3.960 -0.014 0.000 0.260 49 G C 0.418 175.314 174.900 -0.008 0.000 0.987 49 G CA 0.529 45.621 45.100 -0.014 0.000 0.625 49 G HN 0.889 nan 8.290 nan 0.000 0.532 50 S N 1.005 116.703 115.700 -0.004 0.000 2.474 50 S HA 0.588 5.049 4.470 -0.014 0.000 0.276 50 S C 0.281 174.911 174.600 0.049 0.000 1.227 50 S CA 0.583 58.794 58.200 0.018 0.000 1.050 50 S CB 1.408 64.614 63.200 0.010 0.000 0.939 50 S HN 0.545 nan 8.310 nan 0.000 0.490 51 T N 4.395 118.995 114.554 0.075 0.000 2.897 51 T HA 0.248 4.590 4.350 -0.014 0.000 0.294 51 T C -0.081 174.667 174.700 0.079 0.000 1.004 51 T CA -0.398 61.714 62.100 0.020 0.000 1.106 51 T CB 0.454 69.282 68.868 -0.067 0.000 0.949 51 T HN 0.655 nan 8.240 nan 0.000 0.520 52 D N 0.952 121.332 120.400 -0.034 0.000 2.312 52 D HA 0.353 4.985 4.640 -0.014 0.000 0.248 52 D C -0.769 175.469 176.300 -0.103 0.000 1.086 52 D CA 0.049 54.081 54.000 0.052 0.000 0.948 52 D CB 0.830 41.644 40.800 0.023 0.000 1.162 52 D HN 0.456 nan 8.370 nan 0.000 0.446 53 Y N -0.642 119.684 120.300 0.042 0.000 2.396 53 Y HA 0.461 5.002 4.550 -0.015 0.000 0.332 53 Y C 0.853 176.773 175.900 0.034 0.000 1.034 53 Y CA -0.383 57.739 58.100 0.037 0.000 1.057 53 Y CB 2.044 40.526 38.460 0.038 0.000 1.220 53 Y HN 0.668 nan 8.280 nan 0.000 0.440 54 G N 1.901 110.787 108.800 0.143 0.000 2.741 54 G HA2 -0.294 3.658 3.960 -0.014 0.000 0.222 54 G HA3 -0.294 3.658 3.960 -0.014 0.000 0.222 54 G C 0.460 175.402 174.900 0.071 0.000 1.364 54 G CA -0.112 45.047 45.100 0.098 0.000 0.866 54 G HN 0.948 nan 8.290 nan 0.000 0.555 55 I N 0.181 120.785 120.570 0.056 0.000 3.176 55 I HA 0.104 4.265 4.170 -0.014 0.000 0.275 55 I C 2.240 178.400 176.117 0.071 0.000 1.298 55 I CA 0.825 62.151 61.300 0.045 0.000 1.445 55 I CB -0.253 37.759 38.000 0.019 0.000 1.075 55 I HN 0.448 nan 8.210 nan 0.000 0.482 56 L N 0.158 121.435 121.223 0.090 0.000 2.270 56 L HA 0.007 4.338 4.340 -0.014 0.000 0.210 56 L C 0.743 177.695 176.870 0.137 0.000 1.104 56 L CA 0.193 55.120 54.840 0.145 0.000 0.804 56 L CB -0.206 41.917 42.059 0.107 0.000 0.937 56 L HN 0.261 nan 8.230 nan 0.000 0.450 57 Q N 0.638 120.500 119.800 0.103 0.000 2.460 57 Q HA -0.173 4.159 4.340 -0.014 0.000 0.311 57 Q C -0.484 175.560 176.000 0.074 0.000 1.396 57 Q CA 0.932 56.786 55.803 0.084 0.000 0.838 57 Q CB -2.012 26.774 28.738 0.081 0.000 1.140 57 Q HN 0.472 nan 8.270 nan 0.000 0.415 58 I N 1.738 122.376 120.570 0.115 0.000 2.428 58 I HA 0.214 4.375 4.170 -0.014 0.000 0.296 58 I C 0.849 177.118 176.117 0.253 0.000 0.985 58 I CA -0.711 60.672 61.300 0.139 0.000 1.260 58 I CB 1.210 39.279 38.000 0.115 0.000 1.389 58 I HN 0.202 nan 8.210 nan 0.000 0.484 59 N N 2.588 121.446 118.700 0.264 0.000 2.404 59 N HA 0.249 4.981 4.740 -0.014 0.000 0.297 59 N C -0.172 175.475 175.510 0.229 0.000 1.163 59 N CA -0.930 52.279 53.050 0.266 0.000 0.864 59 N CB 1.382 39.975 38.487 0.177 0.000 1.247 59 N HN 0.375 nan 8.380 nan 0.000 0.510 60 S N -0.515 115.302 115.700 0.195 0.000 2.607 60 S HA -0.007 4.455 4.470 -0.014 0.000 0.224 60 S C 1.463 176.056 174.600 -0.013 0.000 0.969 60 S CA -0.075 58.172 58.200 0.079 0.000 0.927 60 S CB -0.322 62.932 63.200 0.090 0.000 0.772 60 S HN 0.642 nan 8.310 nan 0.000 0.533 61 R N 0.117 120.590 120.500 -0.044 0.000 2.061 61 R HA -0.075 4.257 4.340 -0.014 0.000 0.230 61 R C 1.470 177.542 176.300 -0.380 0.000 1.140 61 R CA 1.593 57.553 56.100 -0.234 0.000 0.940 61 R CB -0.115 30.015 30.300 -0.282 0.000 0.839 61 R HN 0.472 nan 8.270 nan 0.000 0.429 62 W N -1.642 119.484 121.300 -0.290 0.000 2.728 62 W HA 0.162 4.813 4.660 -0.015 0.000 0.270 62 W C 1.847 177.941 176.519 -0.708 0.000 1.150 62 W CA -0.469 56.509 57.345 -0.611 0.000 1.518 62 W CB -0.387 28.491 29.460 -0.971 0.000 1.069 62 W HN 0.081 nan 8.180 nan 0.000 0.590 63 W N -0.096 121.319 121.300 0.192 0.000 2.526 63 W HA 0.095 4.747 4.660 -0.014 0.000 0.294 63 W C 1.169 177.700 176.519 0.020 0.000 1.181 63 W CA 0.809 58.204 57.345 0.083 0.000 1.373 63 W CB -0.552 28.928 29.460 0.033 0.000 1.112 63 W HN -0.271 nan 8.180 nan 0.000 0.545 64 c N -1.424 117.271 118.600 0.159 0.000 3.161 64 c HA 0.579 5.140 4.570 -0.014 0.000 0.330 64 c C -0.393 173.673 174.090 -0.041 0.000 1.396 64 c CA -1.273 55.078 56.329 0.038 0.000 1.536 64 c CB 0.856 43.352 42.510 -0.023 0.000 1.978 64 c HN 0.167 nan 8.230 nan 0.000 0.454 65 N N 1.394 120.049 118.700 -0.076 0.000 2.527 65 N HA 0.321 5.053 4.740 -0.014 0.000 0.236 65 N C -0.006 175.437 175.510 -0.111 0.000 0.999 65 N CA -0.099 52.906 53.050 -0.075 0.000 0.935 65 N CB 0.428 38.885 38.487 -0.050 0.000 1.132 65 N HN 0.813 nan 8.380 nan 0.000 0.511 66 D N 1.990 122.340 120.400 -0.085 0.000 2.398 66 D HA 0.187 4.819 4.640 -0.014 0.000 0.210 66 D C 1.180 177.488 176.300 0.014 0.000 1.094 66 D CA 0.238 54.212 54.000 -0.043 0.000 0.839 66 D CB -0.284 40.565 40.800 0.082 0.000 0.963 66 D HN 0.577 nan 8.370 nan 0.000 0.506 67 G N 2.145 110.940 108.800 -0.008 0.000 2.212 67 G HA2 -0.421 3.531 3.960 -0.014 0.000 0.266 67 G HA3 -0.421 3.531 3.960 -0.014 0.000 0.266 67 G C 1.191 176.091 174.900 0.001 0.000 0.978 67 G CA 0.543 45.640 45.100 -0.004 0.000 0.632 67 G HN 0.604 nan 8.290 nan 0.000 0.537 68 R N -0.360 120.148 120.500 0.014 0.000 2.397 68 R HA 0.333 4.665 4.340 -0.014 0.000 0.241 68 R C -0.100 176.194 176.300 -0.010 0.000 0.914 68 R CA 0.708 56.813 56.100 0.009 0.000 1.071 68 R CB 0.095 30.412 30.300 0.027 0.000 1.116 68 R HN 0.237 nan 8.270 nan 0.000 0.524 69 T N 3.457 117.998 114.554 -0.022 0.000 2.947 69 T HA 0.374 4.715 4.350 -0.014 0.000 0.337 69 T C -2.574 172.079 174.700 -0.079 0.000 1.139 69 T CA -1.540 60.526 62.100 -0.057 0.000 0.992 69 T CB 1.745 70.574 68.868 -0.066 0.000 1.043 69 T HN 0.013 nan 8.240 nan 0.000 0.498 70 P HA 0.409 nan 4.420 nan 0.000 0.282 70 P C 1.038 178.263 177.300 -0.124 0.000 1.249 70 P CA 0.310 63.358 63.100 -0.086 0.000 0.806 70 P CB 0.778 32.437 31.700 -0.068 0.000 0.984 71 G N 0.994 109.719 108.800 -0.124 0.000 2.155 71 G HA2 -0.240 3.712 3.960 -0.014 0.000 0.257 71 G HA3 -0.240 3.712 3.960 -0.014 0.000 0.257 71 G C 0.403 175.159 174.900 -0.240 0.000 0.983 71 G CA 0.401 45.403 45.100 -0.163 0.000 0.676 71 G HN 0.755 nan 8.290 nan 0.000 0.528 72 S N -1.132 114.446 115.700 -0.203 0.000 2.585 72 S HA 0.647 5.109 4.470 -0.014 0.000 0.277 72 S C 1.636 176.134 174.600 -0.169 0.000 1.241 72 S CA 0.014 58.074 58.200 -0.233 0.000 1.041 72 S CB 1.117 64.219 63.200 -0.164 0.000 0.987 72 S HN 0.395 nan 8.310 nan 0.000 0.512 73 R N 2.138 122.536 120.500 -0.170 0.000 2.075 73 R HA 0.142 4.473 4.340 -0.014 0.000 0.220 73 R C 0.388 176.663 176.300 -0.042 0.000 1.118 73 R CA 0.638 56.684 56.100 -0.089 0.000 0.986 73 R CB -0.368 29.895 30.300 -0.061 0.000 0.884 73 R HN 0.816 nan 8.270 nan 0.000 0.439 74 N N 0.577 119.260 118.700 -0.028 0.000 2.735 74 N HA -0.179 4.552 4.740 -0.014 0.000 0.248 74 N C 0.006 175.557 175.510 0.069 0.000 1.083 74 N CA 0.274 53.341 53.050 0.028 0.000 0.703 74 N CB -1.273 37.212 38.487 -0.003 0.000 1.005 74 N HN 0.267 nan 8.380 nan 0.000 0.550 75 L N -1.265 120.023 121.223 0.107 0.000 2.622 75 L HA -0.017 4.315 4.340 -0.014 0.000 0.233 75 L C 2.360 179.345 176.870 0.192 0.000 1.156 75 L CA 0.904 55.829 54.840 0.141 0.000 0.866 75 L CB -0.279 41.878 42.059 0.164 0.000 0.980 75 L HN 0.616 nan 8.230 nan 0.000 0.448 76 c N 0.093 118.825 118.600 0.221 0.000 2.512 76 c HA 0.093 4.655 4.570 -0.014 0.000 0.276 76 c C 1.413 175.557 174.090 0.089 0.000 1.368 76 c CA -0.169 56.268 56.329 0.181 0.000 1.755 76 c CB -0.824 41.836 42.510 0.250 0.000 2.008 76 c HN 0.704 nan 8.230 nan 0.000 0.511 77 N N 0.871 119.613 118.700 0.071 0.000 2.725 77 N HA -0.164 4.567 4.740 -0.014 0.000 0.251 77 N C -0.734 174.785 175.510 0.015 0.000 1.031 77 N CA 1.436 54.507 53.050 0.034 0.000 0.720 77 N CB -1.266 37.240 38.487 0.032 0.000 0.930 77 N HN 0.632 nan 8.380 nan 0.000 0.543 78 I N -0.309 120.263 120.570 0.004 0.000 2.918 78 I HA 0.306 4.467 4.170 -0.014 0.000 0.301 78 I C -2.265 173.824 176.117 -0.047 0.000 1.312 78 I CA -1.768 59.523 61.300 -0.016 0.000 1.007 78 I CB 2.744 40.737 38.000 -0.012 0.000 1.281 78 I HN -0.225 nan 8.210 nan 0.000 0.440 79 P HA 0.066 nan 4.420 nan 0.000 0.267 79 P C 0.429 177.637 177.300 -0.154 0.000 1.205 79 P CA -0.097 62.947 63.100 -0.093 0.000 0.765 79 P CB 0.627 32.295 31.700 -0.054 0.000 0.828 80 c N 1.764 120.172 118.600 -0.319 0.000 2.449 80 c HA -0.079 4.483 4.570 -0.014 0.000 0.283 80 c C 2.506 176.423 174.090 -0.288 0.000 1.453 80 c CA 1.431 57.414 56.329 -0.576 0.000 1.779 80 c CB -1.830 39.686 42.510 -1.656 0.000 1.779 80 c HN 0.694 nan 8.230 nan 0.000 0.546 81 S N 0.629 116.259 115.700 -0.117 0.000 2.593 81 S HA 0.211 4.673 4.470 -0.014 0.000 0.217 81 S C 1.481 176.098 174.600 0.028 0.000 0.966 81 S CA 0.752 58.979 58.200 0.045 0.000 0.914 81 S CB -0.232 63.004 63.200 0.059 0.000 0.776 81 S HN 0.558 nan 8.310 nan 0.000 0.523 82 A N 0.858 123.671 122.820 -0.012 0.000 2.235 82 A HA 0.486 4.798 4.320 -0.014 0.000 0.208 82 A C 1.633 179.221 177.584 0.006 0.000 1.172 82 A CA 0.357 52.391 52.037 -0.005 0.000 0.786 82 A CB -0.416 18.571 19.000 -0.021 0.000 0.804 82 A HN 0.610 nan 8.150 nan 0.000 0.479 83 L N -2.170 119.068 121.223 0.025 0.000 2.948 83 L HA 0.239 4.571 4.340 -0.014 0.000 0.259 83 L C 1.556 178.455 176.870 0.048 0.000 1.136 83 L CA 0.082 54.937 54.840 0.025 0.000 0.959 83 L CB 0.049 42.120 42.059 0.019 0.000 1.370 83 L HN 0.236 nan 8.230 nan 0.000 0.552 84 L N -0.349 120.921 121.223 0.078 0.000 2.376 84 L HA 0.017 4.349 4.340 -0.014 0.000 0.219 84 L C 1.492 178.407 176.870 0.074 0.000 1.133 84 L CA 0.353 55.245 54.840 0.086 0.000 0.816 84 L CB -0.046 42.080 42.059 0.111 0.000 0.933 84 L HN 0.127 nan 8.230 nan 0.000 0.449 85 S N -0.857 114.881 115.700 0.064 0.000 2.614 85 S HA 0.043 4.505 4.470 -0.014 0.000 0.265 85 S C 1.587 176.232 174.600 0.075 0.000 1.303 85 S CA 0.072 58.310 58.200 0.063 0.000 1.000 85 S CB 1.311 64.540 63.200 0.050 0.000 0.935 85 S HN 0.354 nan 8.310 nan 0.000 0.551 86 S N 1.774 117.524 115.700 0.085 0.000 2.380 86 S HA -0.172 4.290 4.470 -0.014 0.000 0.229 86 S C 0.507 175.175 174.600 0.114 0.000 1.043 86 S CA 1.432 59.703 58.200 0.117 0.000 1.038 86 S CB -0.582 62.672 63.200 0.090 0.000 0.872 86 S HN 0.797 nan 8.310 nan 0.000 0.456 87 D N 1.163 121.608 120.400 0.075 0.000 2.225 87 D HA 0.376 5.008 4.640 -0.014 0.000 0.248 87 D C 0.510 176.832 176.300 0.036 0.000 1.096 87 D CA -0.609 53.429 54.000 0.063 0.000 0.863 87 D CB 0.997 41.828 40.800 0.052 0.000 1.156 87 D HN 0.514 nan 8.370 nan 0.000 0.450 88 I N 0.131 120.712 120.570 0.018 0.000 3.833 88 I HA 0.190 4.352 4.170 -0.014 0.000 0.328 88 I C 1.030 177.111 176.117 -0.061 0.000 1.554 88 I CA -0.515 60.761 61.300 -0.040 0.000 1.116 88 I CB 0.407 38.353 38.000 -0.091 0.000 1.182 88 I HN 0.074 nan 8.210 nan 0.000 0.459 89 T N 1.810 116.378 114.554 0.022 0.000 2.721 89 T HA -0.197 4.144 4.350 -0.014 0.000 0.268 89 T C 1.700 176.434 174.700 0.056 0.000 1.038 89 T CA 2.417 64.576 62.100 0.098 0.000 1.145 89 T CB 0.010 68.921 68.868 0.072 0.000 0.858 89 T HN 0.687 nan 8.240 nan 0.000 0.459 90 A N -0.031 122.782 122.820 -0.012 0.000 2.343 90 A HA 0.360 4.671 4.320 -0.014 0.000 0.223 90 A C 2.231 179.767 177.584 -0.079 0.000 1.214 90 A CA 0.350 52.370 52.037 -0.029 0.000 0.900 90 A CB 0.012 19.003 19.000 -0.014 0.000 0.942 90 A HN 0.348 nan 8.150 nan 0.000 0.507 91 S N 0.206 115.839 115.700 -0.112 0.000 2.441 91 S HA -0.154 4.308 4.470 -0.014 0.000 0.242 91 S C 1.542 176.055 174.600 -0.144 0.000 1.018 91 S CA 1.662 59.792 58.200 -0.116 0.000 0.988 91 S CB -0.303 62.819 63.200 -0.130 0.000 0.778 91 S HN 0.397 nan 8.310 nan 0.000 0.498 92 V N 1.928 121.721 119.914 -0.202 0.000 3.306 92 V HA -0.044 4.068 4.120 -0.014 0.000 0.264 92 V C 1.692 177.700 176.094 -0.143 0.000 1.149 92 V CA 0.802 62.978 62.300 -0.207 0.000 1.143 92 V CB -1.051 30.598 31.823 -0.290 0.000 0.767 92 V HN 0.470 nan 8.190 nan 0.000 0.476 93 N N -0.184 118.454 118.700 -0.103 0.000 2.104 93 N HA -0.202 4.530 4.740 -0.014 0.000 0.190 93 N C 1.759 177.221 175.510 -0.079 0.000 1.024 93 N CA 1.907 54.911 53.050 -0.076 0.000 0.853 93 N CB -0.288 38.171 38.487 -0.047 0.000 1.008 93 N HN 0.406 nan 8.380 nan 0.000 0.424 94 c N 0.070 118.612 118.600 -0.097 0.000 2.467 94 c HA 0.163 4.725 4.570 -0.014 0.000 0.279 94 c C 2.823 176.805 174.090 -0.180 0.000 1.347 94 c CA 0.205 56.436 56.329 -0.163 0.000 1.748 94 c CB -1.131 41.275 42.510 -0.173 0.000 1.977 94 c HN 0.493 nan 8.230 nan 0.000 0.501 95 A N 0.783 123.551 122.820 -0.086 0.000 1.933 95 A HA -0.198 4.113 4.320 -0.014 0.000 0.218 95 A C 2.116 179.741 177.584 0.068 0.000 1.175 95 A CA 1.617 53.690 52.037 0.059 0.000 0.628 95 A CB -0.341 18.655 19.000 -0.007 0.000 0.814 95 A HN 0.688 nan 8.150 nan 0.000 0.444 96 K N -0.160 120.227 120.400 -0.022 0.000 2.031 96 K HA -0.061 4.251 4.320 -0.014 0.000 0.205 96 K C 2.020 178.660 176.600 0.066 0.000 1.049 96 K CA 1.521 57.837 56.287 0.048 0.000 0.939 96 K CB -0.142 32.356 32.500 -0.003 0.000 0.717 96 K HN 0.385 nan 8.250 nan 0.000 0.438 97 K N 0.712 121.101 120.400 -0.018 0.000 2.148 97 K HA -0.036 4.276 4.320 -0.014 0.000 0.204 97 K C 1.857 178.394 176.600 -0.105 0.000 1.050 97 K CA 0.951 57.216 56.287 -0.037 0.000 0.942 97 K CB -0.048 32.419 32.500 -0.055 0.000 0.724 97 K HN 0.118 nan 8.250 nan 0.000 0.446 98 I N 0.942 121.367 120.570 -0.241 0.000 3.083 98 I HA -0.186 3.975 4.170 -0.014 0.000 0.273 98 I C 1.508 177.624 176.117 -0.002 0.000 1.297 98 I CA 0.661 61.726 61.300 -0.391 0.000 1.452 98 I CB 0.110 37.707 38.000 -0.671 0.000 1.078 98 I HN -0.060 nan 8.210 nan 0.000 0.484 99 V N -1.536 118.453 119.914 0.125 0.000 3.085 99 V HA -0.022 4.089 4.120 -0.014 0.000 0.245 99 V C 2.135 178.294 176.094 0.107 0.000 1.114 99 V CA 0.793 63.219 62.300 0.210 0.000 1.108 99 V CB 0.366 32.373 31.823 0.306 0.000 0.798 99 V HN 0.232 nan 8.190 nan 0.000 0.471 100 S N 0.428 116.170 115.700 0.070 0.000 2.547 100 S HA -0.174 4.288 4.470 -0.014 0.000 0.235 100 S C 1.665 176.295 174.600 0.051 0.000 0.980 100 S CA 1.157 59.383 58.200 0.043 0.000 0.941 100 S CB -0.394 62.834 63.200 0.047 0.000 0.763 100 S HN 0.661 nan 8.310 nan 0.000 0.532 101 D N 0.941 121.385 120.400 0.075 0.000 2.351 101 D HA -0.024 4.608 4.640 -0.014 0.000 0.216 101 D C 1.442 177.776 176.300 0.056 0.000 0.968 101 D CA 1.091 55.142 54.000 0.086 0.000 0.899 101 D CB -0.386 40.489 40.800 0.126 0.000 0.907 101 D HN 0.450 nan 8.370 nan 0.000 0.514 102 G N -0.191 108.637 108.800 0.047 0.000 2.175 102 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.244 102 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.244 102 G C 1.152 176.081 174.900 0.048 0.000 0.982 102 G CA 0.396 45.514 45.100 0.029 0.000 0.641 102 G HN 0.381 nan 8.290 nan 0.000 0.527 103 N N 0.520 119.268 118.700 0.079 0.000 2.397 103 N HA 0.315 5.047 4.740 -0.014 0.000 0.190 103 N C 1.660 177.278 175.510 0.179 0.000 1.099 103 N CA 1.636 54.749 53.050 0.105 0.000 0.876 103 N CB 0.648 39.184 38.487 0.080 0.000 1.143 103 N HN 1.440 nan 8.380 nan 0.000 0.468 104 G N 2.002 110.938 108.800 0.226 0.000 2.569 104 G HA2 -0.337 3.615 3.960 -0.014 0.000 0.259 104 G HA3 -0.337 3.615 3.960 -0.014 0.000 0.259 104 G C 0.745 175.866 174.900 0.368 0.000 1.263 104 G CA 0.301 45.633 45.100 0.387 0.000 0.928 104 G HN 0.201 nan 8.290 nan 0.000 0.572 105 M N 0.917 120.655 119.600 0.229 0.000 2.706 105 M HA -0.073 4.399 4.480 -0.014 0.000 0.253 105 M C 2.095 178.611 176.300 0.359 0.000 1.063 105 M CA 1.241 56.703 55.300 0.269 0.000 1.067 105 M CB -0.463 31.732 32.600 -0.676 0.000 1.423 105 M HN 0.557 nan 8.290 nan 0.000 0.530 106 N N 1.221 120.080 118.700 0.265 0.000 2.334 106 N HA -0.155 4.577 4.740 -0.014 0.000 0.187 106 N C 1.352 176.949 175.510 0.145 0.000 1.016 106 N CA 1.699 54.868 53.050 0.197 0.000 0.879 106 N CB 0.085 38.654 38.487 0.137 0.000 0.965 106 N HN 0.418 nan 8.380 nan 0.000 0.438 107 A N -0.770 122.126 122.820 0.126 0.000 1.943 107 A HA 0.045 4.357 4.320 -0.014 0.000 0.213 107 A C 0.649 178.214 177.584 -0.031 0.000 1.181 107 A CA -0.143 51.879 52.037 -0.025 0.000 0.653 107 A CB -0.395 18.492 19.000 -0.189 0.000 0.833 107 A HN 0.336 nan 8.150 nan 0.000 0.451 108 W N 0.588 121.920 121.300 0.053 0.000 2.303 108 W HA 0.293 4.943 4.660 -0.015 0.000 0.318 108 W C 0.744 177.333 176.519 0.117 0.000 1.362 108 W CA -0.311 57.076 57.345 0.069 0.000 1.234 108 W CB 1.025 30.498 29.460 0.022 0.000 1.248 108 W HN 0.055 nan 8.180 nan 0.000 0.546 109 V N 3.615 123.686 119.914 0.262 0.000 2.331 109 V HA -0.212 3.900 4.120 -0.014 0.000 0.242 109 V C 2.115 178.288 176.094 0.130 0.000 1.034 109 V CA 2.128 64.525 62.300 0.161 0.000 1.027 109 V CB -1.143 30.738 31.823 0.097 0.000 0.667 109 V HN 0.726 nan 8.190 nan 0.000 0.457 110 A N -0.473 122.430 122.820 0.139 0.000 1.873 110 A HA -0.267 4.044 4.320 -0.014 0.000 0.215 110 A C 1.974 179.525 177.584 -0.055 0.000 1.186 110 A CA 1.920 53.967 52.037 0.018 0.000 0.616 110 A CB -1.057 17.974 19.000 0.051 0.000 0.823 110 A HN 0.714 nan 8.150 nan 0.000 0.442 111 W N 0.967 122.201 121.300 -0.109 0.000 2.321 111 W HA -0.265 4.386 4.660 -0.014 0.000 0.306 111 W C 2.295 178.704 176.519 -0.184 0.000 1.217 111 W CA 2.330 59.560 57.345 -0.192 0.000 1.257 111 W CB -0.257 29.076 29.460 -0.212 0.000 1.145 111 W HN 0.325 nan 8.180 nan 0.000 0.509 112 R N 0.213 120.629 120.500 -0.140 0.000 2.200 112 R HA -0.170 4.161 4.340 -0.014 0.000 0.234 112 R C 1.614 177.658 176.300 -0.427 0.000 1.127 112 R CA 1.889 57.735 56.100 -0.424 0.000 0.989 112 R CB -0.400 29.897 30.300 -0.006 0.000 0.869 112 R HN 0.284 nan 8.270 nan 0.000 0.459 113 N N -0.577 117.925 118.700 -0.329 0.000 2.646 113 N HA 0.034 4.766 4.740 -0.014 0.000 0.214 113 N C 1.497 176.780 175.510 -0.379 0.000 1.042 113 N CA 0.397 53.269 53.050 -0.297 0.000 0.925 113 N CB 0.032 38.405 38.487 -0.189 0.000 1.383 113 N HN 0.128 nan 8.380 nan 0.000 0.439 114 R N 0.147 120.352 120.500 -0.492 0.000 2.093 114 R HA 0.166 4.497 4.340 -0.014 0.000 0.224 114 R C 1.570 177.480 176.300 -0.651 0.000 1.101 114 R CA 0.883 56.547 56.100 -0.726 0.000 0.979 114 R CB 0.030 29.488 30.300 -1.403 0.000 0.877 114 R HN 0.195 nan 8.270 nan 0.000 0.441 115 c N 0.016 118.249 118.600 -0.612 0.000 2.865 115 c HA 0.164 4.725 4.570 -0.014 0.000 0.280 115 c C 0.917 174.619 174.090 -0.648 0.000 1.255 115 c CA -0.672 55.387 56.329 -0.449 0.000 1.705 115 c CB -0.182 42.222 42.510 -0.177 0.000 2.080 115 c HN 0.263 nan 8.230 nan 0.000 0.591 116 K N 1.034 120.857 120.400 -0.961 0.000 2.379 116 K HA 0.380 4.692 4.320 -0.014 0.000 0.284 116 K C 1.032 177.370 176.600 -0.437 0.000 1.044 116 K CA 0.999 56.730 56.287 -0.925 0.000 0.974 116 K CB 0.009 31.907 32.500 -1.004 0.000 0.962 116 K HN 0.430 nan 8.250 nan 0.000 0.474 117 G N 2.620 111.250 108.800 -0.283 0.000 2.147 117 G HA2 -0.283 3.669 3.960 -0.014 0.000 0.244 117 G HA3 -0.283 3.669 3.960 -0.014 0.000 0.244 117 G C 0.124 174.974 174.900 -0.083 0.000 1.005 117 G CA 0.664 45.676 45.100 -0.147 0.000 0.713 117 G HN 0.831 nan 8.290 nan 0.000 0.515 118 T N -2.914 111.607 114.554 -0.055 0.000 2.910 118 T HA 0.591 4.933 4.350 -0.014 0.000 0.279 118 T C -0.293 174.478 174.700 0.118 0.000 0.989 118 T CA 0.088 62.224 62.100 0.061 0.000 0.968 118 T CB 2.214 71.180 68.868 0.163 0.000 1.135 118 T HN 0.070 nan 8.240 nan 0.000 0.562 119 D N 0.812 121.316 120.400 0.173 0.000 2.441 119 D HA 0.270 4.901 4.640 -0.014 0.000 0.221 119 D C 1.435 177.898 176.300 0.271 0.000 1.156 119 D CA -0.708 53.377 54.000 0.141 0.000 0.896 119 D CB 0.458 41.291 40.800 0.056 0.000 1.028 119 D HN 0.464 nan 8.370 nan 0.000 0.509 120 V N 2.043 122.126 119.914 0.282 0.000 2.591 120 V HA -0.130 3.982 4.120 -0.014 0.000 0.249 120 V C 1.803 178.076 176.094 0.300 0.000 1.053 120 V CA 0.894 63.427 62.300 0.389 0.000 1.068 120 V CB -0.756 31.201 31.823 0.223 0.000 0.689 120 V HN 0.260 nan 8.190 nan 0.000 0.462 121 Q N 1.606 121.508 119.800 0.170 0.000 2.291 121 Q HA 0.136 4.467 4.340 -0.014 0.000 0.206 121 Q C 2.270 178.329 176.000 0.097 0.000 0.976 121 Q CA 1.738 57.614 55.803 0.122 0.000 0.875 121 Q CB -0.810 27.974 28.738 0.076 0.000 0.927 121 Q HN 0.749 nan 8.270 nan 0.000 0.450 122 A N -0.962 121.893 122.820 0.058 0.000 2.014 122 A HA -0.118 4.194 4.320 -0.014 0.000 0.218 122 A C 1.390 178.911 177.584 -0.105 0.000 1.163 122 A CA 0.733 52.725 52.037 -0.075 0.000 0.652 122 A CB -0.694 18.189 19.000 -0.195 0.000 0.808 122 A HN 0.530 nan 8.150 nan 0.000 0.449 123 W N 0.111 121.451 121.300 0.067 0.000 2.518 123 W HA 0.113 4.763 4.660 -0.016 0.000 0.273 123 W C 1.746 178.310 176.519 0.074 0.000 1.247 123 W CA 0.840 58.234 57.345 0.082 0.000 1.288 123 W CB -0.051 29.472 29.460 0.105 0.000 1.107 123 W HN 0.430 nan 8.180 nan 0.000 0.586 124 I N -1.896 118.830 120.570 0.261 0.000 3.976 124 I HA 0.332 4.494 4.170 -0.014 0.000 0.337 124 I C 0.965 177.143 176.117 0.103 0.000 1.359 124 I CA -0.414 60.990 61.300 0.173 0.000 1.098 124 I CB -0.309 37.790 38.000 0.164 0.000 1.027 124 I HN -0.290 nan 8.210 nan 0.000 0.394 125 R N 1.719 122.264 120.500 0.076 0.000 2.441 125 R HA 0.440 4.772 4.340 -0.014 0.000 0.284 125 R C 1.206 177.519 176.300 0.022 0.000 1.070 125 R CA 1.070 57.193 56.100 0.038 0.000 1.047 125 R CB 0.806 31.114 30.300 0.013 0.000 1.016 125 R HN 0.457 nan 8.270 nan 0.000 0.477 126 G N 2.015 110.825 108.800 0.017 0.000 2.253 126 G HA2 -0.301 3.650 3.960 -0.014 0.000 0.251 126 G HA3 -0.301 3.650 3.960 -0.014 0.000 0.251 126 G C 0.095 175.001 174.900 0.011 0.000 0.998 126 G CA 0.164 45.269 45.100 0.008 0.000 0.621 126 G HN 0.668 nan 8.290 nan 0.000 0.524 127 c N 0.481 119.093 118.600 0.020 0.000 2.403 127 c HA 0.732 5.294 4.570 -0.014 0.000 0.361 127 c C 1.106 175.209 174.090 0.021 0.000 1.274 127 c CA -0.601 55.739 56.329 0.019 0.000 2.433 127 c CB 1.119 43.644 42.510 0.026 0.000 2.323 127 c HN 0.628 nan 8.230 nan 0.000 0.614 128 R N 0.969 121.480 120.500 0.018 0.000 2.265 128 R HA 0.779 5.111 4.340 -0.014 0.000 0.319 128 R C -1.205 175.108 176.300 0.022 0.000 1.006 128 R CA -0.099 56.012 56.100 0.018 0.000 0.880 128 R CB 0.261 30.568 30.300 0.012 0.000 1.077 128 R HN 0.735 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.238 121.223 0.025 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.857 54.840 0.028 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