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 1ast_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAILGDEYLW SGGVIPYTFA GVSGADQSAI LSGMQELEEK TcIRFVPRTT DATA SEQUENCE ESDYVEIFTS GSGcWSYVGR ISGAQQVSLQ ANGcVYHGTI IHELMHAIGF DATA SEQUENCE YHEHTRMDRD NYVTINYQNV DPSMTSNFDI DTYSRYVGED YQYYSIMHYG DATA SEQUENCE KYSFSIQWGV LETIVPLQNG IDLTDPYDKA HMLQTDANQI NNLYTNEcSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.682 177.584 0.164 0.000 1.274 1 A CA 0.000 52.192 52.037 0.259 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 A N -0.270 122.514 122.820 -0.060 0.000 2.322 2 A HA 0.779 5.097 4.320 -0.003 0.000 0.327 2 A C -0.084 177.337 177.584 -0.272 0.000 1.134 2 A CA -0.358 51.385 52.037 -0.491 0.000 0.831 2 A CB 0.586 19.198 19.000 -0.647 0.000 1.288 2 A HN 1.812 nan 8.150 nan 0.000 0.472 3 I N 0.947 121.237 120.570 -0.468 0.000 2.710 3 I HA 0.111 4.279 4.170 -0.003 0.000 0.286 3 I C -0.359 175.728 176.117 -0.051 0.000 1.181 3 I CA -0.157 61.007 61.300 -0.228 0.000 1.430 3 I CB 0.254 38.068 38.000 -0.311 0.000 1.367 3 I HN 0.522 nan 8.210 nan 0.000 0.577 4 L N 7.709 128.966 121.223 0.057 0.000 2.416 4 L HA 0.422 4.760 4.340 -0.003 0.000 0.272 4 L C 0.476 177.416 176.870 0.116 0.000 1.161 4 L CA 0.150 55.019 54.840 0.049 0.000 0.845 4 L CB 0.641 42.727 42.059 0.045 0.000 1.119 4 L HN 0.940 nan 8.230 nan 0.000 0.464 5 G N 2.901 111.736 108.800 0.059 0.000 3.448 5 G HA2 -0.143 3.816 3.960 -0.003 0.000 0.685 5 G HA3 -0.143 3.816 3.960 -0.003 0.000 0.685 5 G C -0.127 174.732 174.900 -0.068 0.000 1.151 5 G CA -0.778 44.350 45.100 0.046 0.000 1.023 5 G HN 0.693 nan 8.290 nan 0.000 0.499 6 D N 1.318 121.624 120.400 -0.157 0.000 2.348 6 D HA 0.013 4.651 4.640 -0.003 0.000 0.216 6 D C 2.102 178.224 176.300 -0.297 0.000 0.970 6 D CA 1.179 55.054 54.000 -0.208 0.000 0.889 6 D CB 0.263 40.961 40.800 -0.170 0.000 0.912 6 D HN 0.760 nan 8.370 nan 0.000 0.524 7 E N -0.530 119.405 120.200 -0.442 0.000 2.338 7 E HA -0.134 4.214 4.350 -0.003 0.000 0.197 7 E C 0.739 176.891 176.600 -0.748 0.000 1.007 7 E CA 0.628 56.669 56.400 -0.600 0.000 0.849 7 E CB -0.278 28.988 29.700 -0.722 0.000 0.774 7 E HN 0.434 nan 8.360 nan 0.000 0.506 8 Y N 0.225 120.409 120.300 -0.193 0.000 2.468 8 Y HA 0.248 4.796 4.550 -0.004 0.000 0.268 8 Y C 0.413 176.151 175.900 -0.271 0.000 1.177 8 Y CA -0.319 57.643 58.100 -0.230 0.000 1.265 8 Y CB -0.073 38.282 38.460 -0.176 0.000 1.103 8 Y HN -0.068 nan 8.280 nan 0.000 0.522 9 L N -0.890 120.206 121.223 -0.212 0.000 2.399 9 L HA 0.190 4.528 4.340 -0.003 0.000 0.266 9 L C -0.506 176.298 176.870 -0.110 0.000 1.114 9 L CA -0.709 54.039 54.840 -0.152 0.000 0.804 9 L CB 0.693 42.522 42.059 -0.383 0.000 1.146 9 L HN 0.184 nan 8.230 nan 0.000 0.451 10 W N 1.561 123.010 121.300 0.248 0.000 2.419 10 W HA 0.153 4.812 4.660 -0.002 0.000 0.312 10 W C 0.937 177.566 176.519 0.182 0.000 1.323 10 W CA 0.153 57.611 57.345 0.188 0.000 1.293 10 W CB 0.645 30.195 29.460 0.150 0.000 1.324 10 W HN 0.397 nan 8.180 nan 0.000 0.512 11 S N 2.689 118.526 115.700 0.229 0.000 2.563 11 S HA 0.285 4.754 4.470 -0.003 0.000 0.294 11 S C 1.392 176.096 174.600 0.174 0.000 1.279 11 S CA 1.338 59.625 58.200 0.146 0.000 1.069 11 S CB -0.007 63.237 63.200 0.073 0.000 0.828 11 S HN 1.182 nan 8.310 nan 0.000 0.497 12 G N 3.356 112.244 108.800 0.147 0.000 2.189 12 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.267 12 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.267 12 G C 1.209 176.190 174.900 0.136 0.000 0.975 12 G CA 0.640 45.812 45.100 0.120 0.000 0.644 12 G HN 2.210 nan 8.290 nan 0.000 0.537 13 G N -2.315 106.625 108.800 0.233 0.000 2.153 13 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.252 13 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.252 13 G C 0.353 175.200 174.900 -0.089 0.000 0.994 13 G CA 0.749 45.885 45.100 0.061 0.000 0.698 13 G HN 1.668 nan 8.290 nan 0.000 0.521 14 V N 1.379 121.301 119.914 0.014 0.000 2.407 14 V HA 0.573 4.692 4.120 -0.003 0.000 0.278 14 V C 0.695 176.727 176.094 -0.104 0.000 1.037 14 V CA -0.431 61.826 62.300 -0.073 0.000 0.900 14 V CB 1.637 33.463 31.823 0.005 0.000 0.983 14 V HN 0.291 nan 8.190 nan 0.000 0.459 15 I N 7.220 127.567 120.570 -0.371 0.000 2.405 15 I HA 0.349 4.517 4.170 -0.003 0.000 0.280 15 I C -2.558 173.443 176.117 -0.193 0.000 1.027 15 I CA -1.977 58.983 61.300 -0.567 0.000 1.161 15 I CB 1.980 39.358 38.000 -1.037 0.000 1.300 15 I HN 0.423 nan 8.210 nan 0.000 0.463 16 P HA 0.186 nan 4.420 nan 0.000 0.275 16 P C -1.383 175.978 177.300 0.102 0.000 1.227 16 P CA 0.104 63.211 63.100 0.013 0.000 0.781 16 P CB 0.377 32.105 31.700 0.047 0.000 0.906 17 Y N -0.947 119.342 120.300 -0.018 0.000 2.581 17 Y HA 0.837 5.385 4.550 -0.003 0.000 0.345 17 Y C -0.617 175.211 175.900 -0.120 0.000 1.036 17 Y CA -1.135 56.943 58.100 -0.036 0.000 1.042 17 Y CB 1.033 39.405 38.460 -0.147 0.000 1.289 17 Y HN 0.439 nan 8.280 nan 0.000 0.471 18 T N -0.730 113.855 114.554 0.051 0.000 2.916 18 T HA 0.688 5.036 4.350 -0.003 0.000 0.292 18 T C -1.445 173.271 174.700 0.027 0.000 1.055 18 T CA -0.666 61.416 62.100 -0.030 0.000 1.009 18 T CB 1.540 70.453 68.868 0.076 0.000 1.118 18 T HN 0.441 nan 8.240 nan 0.000 0.497 19 F N 1.115 121.190 119.950 0.207 0.000 2.411 19 F HA 0.659 5.184 4.527 -0.003 0.000 0.352 19 F C 0.566 176.447 175.800 0.135 0.000 1.123 19 F CA -1.243 56.858 58.000 0.169 0.000 1.044 19 F CB 1.441 40.521 39.000 0.133 0.000 1.135 19 F HN 0.914 nan 8.300 nan 0.000 0.461 20 A N 2.666 125.692 122.820 0.343 0.000 2.341 20 A HA 0.557 4.875 4.320 -0.003 0.000 0.326 20 A C 0.799 178.510 177.584 0.211 0.000 1.402 20 A CA -0.076 52.102 52.037 0.235 0.000 0.957 20 A CB -0.448 18.668 19.000 0.193 0.000 1.151 20 A HN 1.410 nan 8.150 nan 0.000 0.533 21 G N 1.489 110.380 108.800 0.152 0.000 2.314 21 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.292 21 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.292 21 G C -0.073 174.868 174.900 0.068 0.000 1.059 21 G CA 0.298 45.458 45.100 0.100 0.000 0.982 21 G HN 1.268 nan 8.290 nan 0.000 0.505 22 V N 0.863 120.797 119.914 0.033 0.000 2.483 22 V HA 0.695 4.813 4.120 -0.003 0.000 0.295 22 V C 1.105 177.113 176.094 -0.143 0.000 1.035 22 V CA -0.190 62.064 62.300 -0.077 0.000 0.896 22 V CB 1.722 33.438 31.823 -0.178 0.000 0.986 22 V HN 1.007 nan 8.190 nan 0.000 0.447 23 S N 3.485 119.102 115.700 -0.138 0.000 2.584 23 S HA 0.230 4.698 4.470 -0.003 0.000 0.270 23 S C 1.509 176.001 174.600 -0.180 0.000 1.346 23 S CA 0.128 58.251 58.200 -0.128 0.000 1.018 23 S CB 1.185 64.321 63.200 -0.106 0.000 0.899 23 S HN 1.075 nan 8.310 nan 0.000 0.542 24 G N 1.034 109.752 108.800 -0.137 0.000 2.440 24 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.218 24 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.218 24 G C 1.538 176.350 174.900 -0.147 0.000 1.154 24 G CA 0.770 45.786 45.100 -0.140 0.000 0.767 24 G HN 1.128 nan 8.290 nan 0.000 0.552 25 A N 0.880 123.625 122.820 -0.125 0.000 1.930 25 A HA -0.019 4.300 4.320 -0.003 0.000 0.217 25 A C 2.096 179.590 177.584 -0.150 0.000 1.175 25 A CA 2.047 54.013 52.037 -0.118 0.000 0.627 25 A CB -0.315 18.625 19.000 -0.100 0.000 0.815 25 A HN 0.273 nan 8.150 nan 0.000 0.443 26 D N -0.382 119.909 120.400 -0.182 0.000 2.144 26 D HA -0.115 4.523 4.640 -0.003 0.000 0.200 26 D C 2.187 178.322 176.300 -0.274 0.000 0.978 26 D CA 1.215 55.088 54.000 -0.211 0.000 0.833 26 D CB -0.410 40.266 40.800 -0.207 0.000 0.961 26 D HN 0.595 nan 8.370 nan 0.000 0.470 27 Q N 0.324 119.883 119.800 -0.401 0.000 2.124 27 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 27 Q C 2.223 178.073 176.000 -0.249 0.000 0.977 27 Q CA 1.269 56.722 55.803 -0.584 0.000 0.850 27 Q CB -0.017 28.270 28.738 -0.752 0.000 0.901 27 Q HN 0.159 nan 8.270 nan 0.000 0.429 28 S N 0.974 116.574 115.700 -0.167 0.000 2.368 28 S HA -0.153 4.315 4.470 -0.003 0.000 0.225 28 S C 2.101 176.661 174.600 -0.067 0.000 1.030 28 S CA 1.019 59.167 58.200 -0.086 0.000 0.999 28 S CB -0.276 62.881 63.200 -0.072 0.000 0.844 28 S HN 0.491 nan 8.310 nan 0.000 0.459 29 A N 1.437 124.204 122.820 -0.087 0.000 1.902 29 A HA 0.009 4.327 4.320 -0.003 0.000 0.217 29 A C 2.098 179.656 177.584 -0.044 0.000 1.181 29 A CA 1.112 53.116 52.037 -0.056 0.000 0.623 29 A CB -0.665 18.282 19.000 -0.089 0.000 0.818 29 A HN 0.476 nan 8.150 nan 0.000 0.443 30 I N -0.461 120.061 120.570 -0.081 0.000 2.315 30 I HA -0.211 3.957 4.170 -0.003 0.000 0.248 30 I C 2.229 178.279 176.117 -0.111 0.000 1.117 30 I CA 0.877 62.127 61.300 -0.083 0.000 1.404 30 I CB -0.250 37.742 38.000 -0.013 0.000 1.071 30 I HN 0.264 nan 8.210 nan 0.000 0.419 31 L N -0.196 120.995 121.223 -0.053 0.000 2.131 31 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 31 L C 2.579 179.418 176.870 -0.051 0.000 1.092 31 L CA 1.022 55.823 54.840 -0.065 0.000 0.759 31 L CB -0.480 41.591 42.059 0.019 0.000 0.903 31 L HN 0.168 nan 8.230 nan 0.000 0.435 32 S N -0.109 115.588 115.700 -0.005 0.000 2.387 32 S HA -0.082 4.386 4.470 -0.003 0.000 0.226 32 S C 2.072 176.750 174.600 0.129 0.000 1.026 32 S CA 1.049 59.287 58.200 0.064 0.000 0.972 32 S CB -0.443 62.804 63.200 0.079 0.000 0.814 32 S HN 0.599 nan 8.310 nan 0.000 0.477 33 G N 1.761 110.578 108.800 0.029 0.000 2.446 33 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 33 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 33 G C 1.374 176.164 174.900 -0.183 0.000 1.168 33 G CA 0.862 45.865 45.100 -0.161 0.000 0.771 33 G HN 0.417 nan 8.290 nan 0.000 0.551 34 M N -0.005 119.426 119.600 -0.282 0.000 2.213 34 M HA -0.093 4.385 4.480 -0.003 0.000 0.263 34 M C 2.622 178.887 176.300 -0.057 0.000 1.062 34 M CA 1.557 56.630 55.300 -0.378 0.000 1.105 34 M CB -0.265 31.938 32.600 -0.663 0.000 1.385 34 M HN 0.358 nan 8.290 nan 0.000 0.417 35 Q N 0.766 120.559 119.800 -0.012 0.000 2.084 35 Q HA -0.253 4.085 4.340 -0.003 0.000 0.202 35 Q C 1.876 177.921 176.000 0.074 0.000 0.978 35 Q CA 1.865 57.699 55.803 0.051 0.000 0.844 35 Q CB -0.040 28.730 28.738 0.054 0.000 0.898 35 Q HN 0.572 nan 8.270 nan 0.000 0.426 36 E N 0.125 120.384 120.200 0.099 0.000 2.085 36 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 36 E C 2.053 178.693 176.600 0.068 0.000 0.994 36 E CA 1.242 57.710 56.400 0.114 0.000 0.801 36 E CB -0.159 29.658 29.700 0.196 0.000 0.743 36 E HN 0.434 nan 8.360 nan 0.000 0.453 37 L N 0.616 121.875 121.223 0.059 0.000 2.046 37 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 37 L C 2.420 179.336 176.870 0.077 0.000 1.077 37 L CA 1.502 56.388 54.840 0.076 0.000 0.747 37 L CB -0.272 41.886 42.059 0.166 0.000 0.896 37 L HN 0.208 nan 8.230 nan 0.000 0.432 38 E N -0.445 119.817 120.200 0.103 0.000 2.208 38 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 38 E C 1.977 178.601 176.600 0.039 0.000 0.988 38 E CA 0.700 57.143 56.400 0.072 0.000 0.828 38 E CB 0.066 29.827 29.700 0.102 0.000 0.763 38 E HN 0.543 nan 8.360 nan 0.000 0.478 39 E N 0.815 121.040 120.200 0.041 0.000 2.107 39 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 39 E C 1.695 178.303 176.600 0.013 0.000 0.982 39 E CA 0.824 57.240 56.400 0.026 0.000 0.809 39 E CB 0.160 29.876 29.700 0.027 0.000 0.756 39 E HN 0.082 nan 8.360 nan 0.000 0.459 40 K N 0.035 120.442 120.400 0.012 0.000 2.352 40 K HA 0.040 4.358 4.320 -0.003 0.000 0.194 40 K C 0.824 177.421 176.600 -0.004 0.000 1.038 40 K CA 0.730 57.017 56.287 0.000 0.000 1.023 40 K CB 0.825 33.323 32.500 -0.003 0.000 0.840 40 K HN 0.099 nan 8.250 nan 0.000 0.519 41 T N -3.032 111.518 114.554 -0.008 0.000 2.864 41 T HA 0.153 4.501 4.350 -0.003 0.000 0.289 41 T C 1.095 175.777 174.700 -0.031 0.000 1.082 41 T CA -0.943 61.144 62.100 -0.022 0.000 1.009 41 T CB 1.277 70.115 68.868 -0.050 0.000 1.234 41 T HN 0.211 nan 8.240 nan 0.000 0.526 42 c N 0.664 119.240 118.600 -0.040 0.000 2.576 42 c HA 0.455 5.023 4.570 -0.003 0.000 0.267 42 c C 1.001 175.024 174.090 -0.113 0.000 1.364 42 c CA -0.931 55.371 56.329 -0.044 0.000 1.723 42 c CB -1.751 40.759 42.510 -0.001 0.000 1.778 42 c HN 0.688 nan 8.230 nan 0.000 0.572 43 I N 2.757 123.209 120.570 -0.196 0.000 2.648 43 I HA 0.268 4.437 4.170 -0.003 0.000 0.284 43 I C 0.236 176.176 176.117 -0.295 0.000 1.153 43 I CA 0.947 62.041 61.300 -0.344 0.000 1.426 43 I CB 0.064 37.790 38.000 -0.455 0.000 1.381 43 I HN 0.377 nan 8.210 nan 0.000 0.571 44 R N 6.221 126.509 120.500 -0.354 0.000 2.513 44 R HA 0.444 4.783 4.340 -0.003 0.000 0.301 44 R C -1.195 174.886 176.300 -0.365 0.000 0.968 44 R CA -0.738 55.227 56.100 -0.225 0.000 0.872 44 R CB 1.494 31.739 30.300 -0.091 0.000 1.177 44 R HN 0.250 nan 8.270 nan 0.000 0.444 45 F N 2.365 122.301 119.950 -0.022 0.000 2.411 45 F HA 0.383 4.909 4.527 -0.002 0.000 0.350 45 F C 0.834 176.738 175.800 0.173 0.000 1.114 45 F CA -0.696 57.336 58.000 0.053 0.000 1.135 45 F CB 1.492 40.475 39.000 -0.028 0.000 1.120 45 F HN 0.146 nan 8.300 nan 0.000 0.495 46 V N 1.550 121.622 119.914 0.264 0.000 2.789 46 V HA 0.652 4.771 4.120 -0.003 0.000 0.311 46 V C -2.941 172.974 176.094 -0.299 0.000 1.073 46 V CA -3.299 59.036 62.300 0.058 0.000 0.921 46 V CB 1.869 33.685 31.823 -0.011 0.000 1.009 46 V HN 0.400 nan 8.190 nan 0.000 0.426 47 P HA 0.111 nan 4.420 nan 0.000 0.262 47 P C -0.311 176.737 177.300 -0.421 0.000 1.199 47 P CA 0.100 62.795 63.100 -0.675 0.000 0.763 47 P CB 0.262 31.750 31.700 -0.353 0.000 0.790 48 R N 3.253 123.478 120.500 -0.459 0.000 2.537 48 R HA 0.093 4.431 4.340 -0.003 0.000 0.280 48 R C 0.764 176.898 176.300 -0.276 0.000 1.058 48 R CA 0.969 56.868 56.100 -0.336 0.000 1.057 48 R CB 0.259 30.276 30.300 -0.470 0.000 0.973 48 R HN 0.592 nan 8.270 nan 0.000 0.438 49 T N -1.050 113.382 114.554 -0.203 0.000 3.393 49 T HA -0.015 4.333 4.350 -0.003 0.000 0.231 49 T C 1.421 176.038 174.700 -0.138 0.000 0.983 49 T CA 0.637 62.646 62.100 -0.152 0.000 1.272 49 T CB -0.206 68.602 68.868 -0.100 0.000 1.214 49 T HN 0.590 nan 8.240 nan 0.000 0.368 50 T N -0.437 114.060 114.554 -0.095 0.000 3.022 50 T HA 0.327 4.675 4.350 -0.003 0.000 0.250 50 T C 0.260 174.939 174.700 -0.035 0.000 1.060 50 T CA -0.241 61.823 62.100 -0.060 0.000 1.013 50 T CB -0.254 68.596 68.868 -0.031 0.000 0.982 50 T HN 0.360 nan 8.240 nan 0.000 0.508 51 E N 2.481 122.661 120.200 -0.034 0.000 2.392 51 E HA 0.269 4.617 4.350 -0.003 0.000 0.264 51 E C 1.222 177.904 176.600 0.136 0.000 1.024 51 E CA 0.243 56.677 56.400 0.057 0.000 0.903 51 E CB 0.985 30.745 29.700 0.101 0.000 0.963 51 E HN 0.419 nan 8.360 nan 0.000 0.432 52 S N 1.506 117.305 115.700 0.166 0.000 2.425 52 S HA -0.027 4.441 4.470 -0.003 0.000 0.225 52 S C 0.269 175.050 174.600 0.300 0.000 1.024 52 S CA 0.219 58.545 58.200 0.211 0.000 0.951 52 S CB 0.162 63.426 63.200 0.106 0.000 0.796 52 S HN 0.384 nan 8.310 nan 0.000 0.498 53 D N 1.724 122.290 120.400 0.278 0.000 2.280 53 D HA 0.576 5.214 4.640 -0.003 0.000 0.236 53 D C -0.550 176.098 176.300 0.580 0.000 1.082 53 D CA -0.199 53.967 54.000 0.278 0.000 0.834 53 D CB 1.124 41.985 40.800 0.101 0.000 1.100 53 D HN 0.581 nan 8.370 nan 0.000 0.486 54 Y N -1.707 118.820 120.300 0.379 0.000 2.713 54 Y HA 0.523 5.071 4.550 -0.003 0.000 0.335 54 Y C -1.672 174.407 175.900 0.298 0.000 1.222 54 Y CA -1.382 56.910 58.100 0.320 0.000 1.061 54 Y CB 0.576 39.119 38.460 0.139 0.000 1.314 54 Y HN 0.039 nan 8.280 nan 0.000 0.453 55 V N 2.114 122.201 119.914 0.289 0.000 2.407 55 V HA 0.298 4.417 4.120 -0.003 0.000 0.278 55 V C -0.424 175.824 176.094 0.257 0.000 1.037 55 V CA -0.506 61.916 62.300 0.203 0.000 0.900 55 V CB 1.231 33.130 31.823 0.127 0.000 0.983 55 V HN 0.772 nan 8.190 nan 0.000 0.459 56 E N 5.946 126.257 120.200 0.185 0.000 2.055 56 E HA 0.420 4.769 4.350 -0.003 0.000 0.274 56 E C -0.949 175.804 176.600 0.256 0.000 0.949 56 E CA -0.526 56.011 56.400 0.228 0.000 0.775 56 E CB 0.876 30.675 29.700 0.165 0.000 1.097 56 E HN 0.635 nan 8.360 nan 0.000 0.404 57 I N 6.253 126.974 120.570 0.252 0.000 2.342 57 I HA 0.291 4.459 4.170 -0.003 0.000 0.291 57 I C -0.418 175.931 176.117 0.387 0.000 1.010 57 I CA -0.671 60.787 61.300 0.264 0.000 1.308 57 I CB 0.311 38.430 38.000 0.199 0.000 1.400 57 I HN 0.429 nan 8.210 nan 0.000 0.488 58 F N 2.667 122.641 119.950 0.040 0.000 2.613 58 F HA 0.573 5.098 4.527 -0.003 0.000 0.310 58 F C 0.320 176.103 175.800 -0.028 0.000 1.085 58 F CA -1.135 56.886 58.000 0.035 0.000 0.945 58 F CB 1.204 40.228 39.000 0.040 0.000 1.298 58 F HN 0.352 nan 8.300 nan 0.000 0.455 59 T N -3.101 111.360 114.554 -0.154 0.000 3.040 59 T HA 0.131 4.479 4.350 -0.003 0.000 0.266 59 T C 0.872 175.475 174.700 -0.162 0.000 1.005 59 T CA 0.551 62.506 62.100 -0.243 0.000 0.906 59 T CB -0.505 68.282 68.868 -0.134 0.000 1.082 59 T HN 0.712 nan 8.240 nan 0.000 0.531 60 S N 0.195 115.894 115.700 -0.002 0.000 2.556 60 S HA 0.468 4.936 4.470 -0.003 0.000 0.216 60 S C 1.318 176.015 174.600 0.161 0.000 0.970 60 S CA -0.190 58.082 58.200 0.120 0.000 0.912 60 S CB -0.055 63.279 63.200 0.224 0.000 0.790 60 S HN 0.607 nan 8.310 nan 0.000 0.504 61 G N 1.313 110.147 108.800 0.056 0.000 2.666 61 G HA2 0.501 4.459 3.960 -0.003 0.000 0.207 61 G HA3 0.501 4.459 3.960 -0.003 0.000 0.207 61 G C -0.642 174.324 174.900 0.109 0.000 1.481 61 G CA -0.253 44.980 45.100 0.221 0.000 1.071 61 G HN 0.477 nan 8.290 nan 0.000 0.572 62 S N -1.136 114.681 115.700 0.196 0.000 2.672 62 S HA 0.612 5.080 4.470 -0.003 0.000 0.291 62 S C -0.036 174.703 174.600 0.231 0.000 1.145 62 S CA 0.803 59.100 58.200 0.162 0.000 1.013 62 S CB 0.474 63.774 63.200 0.167 0.000 1.017 62 S HN 2.451 nan 8.310 nan 0.000 0.487 63 G N 2.549 111.426 108.800 0.128 0.000 2.756 63 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.678 63 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.678 63 G C -0.433 174.529 174.900 0.103 0.000 1.349 63 G CA -0.451 44.756 45.100 0.179 0.000 0.847 63 G HN 1.434 nan 8.290 nan 0.000 0.548 64 c N 1.773 120.462 118.600 0.149 0.000 2.281 64 c HA 0.948 5.516 4.570 -0.003 0.000 0.325 64 c C 0.281 174.530 174.090 0.264 0.000 1.282 64 c CA -0.240 56.129 56.329 0.067 0.000 1.640 64 c CB -0.815 41.769 42.510 0.123 0.000 2.288 64 c HN 1.083 nan 8.230 nan 0.000 0.507 65 W N 0.948 122.325 121.300 0.128 0.000 2.989 65 W HA 0.734 5.392 4.660 -0.004 0.000 0.344 65 W C -1.219 175.352 176.519 0.088 0.000 1.233 65 W CA -0.645 56.779 57.345 0.132 0.000 1.187 65 W CB 1.051 30.542 29.460 0.052 0.000 1.443 65 W HN 0.579 nan 8.180 nan 0.000 0.573 66 S N 0.024 115.976 115.700 0.419 0.000 2.547 66 S HA 0.586 5.055 4.470 -0.003 0.000 0.270 66 S C -1.603 173.036 174.600 0.066 0.000 1.150 66 S CA -0.429 57.934 58.200 0.271 0.000 0.850 66 S CB 0.998 64.361 63.200 0.272 0.000 1.118 66 S HN 0.342 nan 8.310 nan 0.000 0.461 67 Y N 1.066 121.548 120.300 0.304 0.000 2.330 67 Y HA 0.401 4.949 4.550 -0.004 0.000 0.341 67 Y C 0.665 176.635 175.900 0.117 0.000 1.278 67 Y CA -0.269 57.929 58.100 0.163 0.000 1.453 67 Y CB 0.469 39.027 38.460 0.164 0.000 1.342 67 Y HN 0.361 nan 8.280 nan 0.000 0.590 68 V N 1.957 121.976 119.914 0.175 0.000 2.370 68 V HA 0.618 4.736 4.120 -0.003 0.000 0.279 68 V C 0.475 176.602 176.094 0.055 0.000 1.029 68 V CA -0.191 62.141 62.300 0.054 0.000 0.870 68 V CB 0.355 32.092 31.823 -0.144 0.000 0.984 68 V HN 1.075 nan 8.190 nan 0.000 0.451 69 G N 4.687 113.573 108.800 0.142 0.000 2.782 69 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.228 69 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.228 69 G C -0.250 174.750 174.900 0.168 0.000 1.372 69 G CA -0.172 45.026 45.100 0.164 0.000 0.862 69 G HN 0.926 nan 8.290 nan 0.000 0.547 70 R N 0.228 120.603 120.500 -0.207 0.000 2.242 70 R HA 0.455 4.793 4.340 -0.003 0.000 0.334 70 R C 1.696 177.867 176.300 -0.215 0.000 1.071 70 R CA 0.168 55.899 56.100 -0.615 0.000 0.922 70 R CB -0.135 29.273 30.300 -1.486 0.000 1.023 70 R HN 0.793 nan 8.270 nan 0.000 0.458 71 I N 1.056 121.551 120.570 -0.125 0.000 3.883 71 I HA 0.189 4.357 4.170 -0.003 0.000 0.326 71 I C -0.401 175.650 176.117 -0.109 0.000 1.283 71 I CA -0.219 61.033 61.300 -0.079 0.000 1.161 71 I CB 0.079 37.993 38.000 -0.142 0.000 1.012 71 I HN 0.695 nan 8.210 nan 0.000 0.421 72 S N 0.167 115.772 115.700 -0.158 0.000 3.099 72 S HA 0.222 4.691 4.470 -0.003 0.000 0.855 72 S C 0.142 174.682 174.600 -0.100 0.000 1.015 72 S CA -0.246 57.877 58.200 -0.128 0.000 1.280 72 S CB -1.680 61.461 63.200 -0.098 0.000 0.907 72 S HN 2.376 nan 8.310 nan 0.000 0.246 73 G N 2.071 110.833 108.800 -0.065 0.000 2.782 73 G HA2 0.391 4.349 3.960 -0.003 0.000 0.228 73 G HA3 0.391 4.349 3.960 -0.003 0.000 0.228 73 G C 0.292 175.085 174.900 -0.179 0.000 1.372 73 G CA 0.421 45.477 45.100 -0.073 0.000 0.862 73 G HN 2.518 nan 8.290 nan 0.000 0.547 74 A N 0.346 122.967 122.820 -0.332 0.000 2.454 74 A HA 0.590 4.908 4.320 -0.003 0.000 0.260 74 A C 0.722 178.134 177.584 -0.287 0.000 1.106 74 A CA 1.240 52.860 52.037 -0.695 0.000 0.780 74 A CB 0.042 18.626 19.000 -0.692 0.000 1.044 74 A HN 1.473 nan 8.150 nan 0.000 0.498 75 Q N 2.796 122.504 119.800 -0.153 0.000 2.353 75 Q HA 0.519 4.857 4.340 -0.003 0.000 0.268 75 Q C -0.965 175.165 176.000 0.216 0.000 1.045 75 Q CA -0.763 55.075 55.803 0.059 0.000 0.811 75 Q CB 1.432 30.249 28.738 0.131 0.000 1.305 75 Q HN 0.737 nan 8.270 nan 0.000 0.447 76 Q N 1.165 121.198 119.800 0.388 0.000 2.299 76 Q HA 0.434 4.772 4.340 -0.003 0.000 0.246 76 Q C -0.914 175.278 176.000 0.320 0.000 0.935 76 Q CA -0.539 55.481 55.803 0.362 0.000 0.887 76 Q CB 1.961 30.942 28.738 0.405 0.000 1.223 76 Q HN 0.497 nan 8.270 nan 0.000 0.439 77 V N 1.985 121.996 119.914 0.162 0.000 2.376 77 V HA 0.185 4.303 4.120 -0.003 0.000 0.287 77 V C -0.315 175.572 176.094 -0.345 0.000 1.015 77 V CA -0.498 61.759 62.300 -0.071 0.000 0.834 77 V CB 1.616 33.452 31.823 0.021 0.000 1.001 77 V HN 0.720 nan 8.190 nan 0.000 0.428 78 S N 6.381 121.493 115.700 -0.980 0.000 2.452 78 S HA 0.669 5.137 4.470 -0.003 0.000 0.284 78 S C -0.580 173.559 174.600 -0.770 0.000 1.171 78 S CA -0.424 56.991 58.200 -1.309 0.000 1.064 78 S CB 0.198 62.284 63.200 -1.858 0.000 0.967 78 S HN 0.597 nan 8.310 nan 0.000 0.484 79 L N 5.380 126.243 121.223 -0.599 0.000 2.433 79 L HA 0.390 4.728 4.340 -0.003 0.000 0.256 79 L C 0.324 177.003 176.870 -0.319 0.000 1.063 79 L CA -0.402 54.236 54.840 -0.336 0.000 0.922 79 L CB 1.219 43.148 42.059 -0.217 0.000 1.238 79 L HN 0.702 nan 8.230 nan 0.000 0.466 80 Q N 1.294 120.927 119.800 -0.279 0.000 2.283 80 Q HA -0.015 4.323 4.340 -0.003 0.000 0.301 80 Q C 1.267 177.165 176.000 -0.170 0.000 1.063 80 Q CA 0.687 56.365 55.803 -0.208 0.000 0.952 80 Q CB 1.407 30.075 28.738 -0.115 0.000 1.166 80 Q HN 0.774 nan 8.270 nan 0.000 0.381 81 A N 5.226 127.954 122.820 -0.154 0.000 1.884 81 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 81 A C 0.529 178.021 177.584 -0.153 0.000 1.197 81 A CA 1.656 53.604 52.037 -0.147 0.000 0.637 81 A CB -0.144 18.791 19.000 -0.109 0.000 0.827 81 A HN 0.862 nan 8.150 nan 0.000 0.450 82 N N -0.603 118.029 118.700 -0.114 0.000 2.678 82 N HA 0.429 5.167 4.740 -0.003 0.000 0.231 82 N C 0.453 175.916 175.510 -0.079 0.000 1.038 82 N CA 0.768 53.757 53.050 -0.102 0.000 0.932 82 N CB 1.193 39.636 38.487 -0.074 0.000 1.176 82 N HN 0.559 nan 8.380 nan 0.000 0.511 83 G N -0.194 108.562 108.800 -0.073 0.000 3.465 83 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.219 83 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.219 83 G C 0.598 175.546 174.900 0.080 0.000 0.984 83 G CA -0.120 44.980 45.100 -0.000 0.000 0.864 83 G HN 0.566 nan 8.290 nan 0.000 0.485 84 c N 0.965 119.539 118.600 -0.044 0.000 3.757 84 c HA 0.450 5.018 4.570 -0.003 0.000 0.358 84 c C 1.254 175.276 174.090 -0.113 0.000 1.484 84 c CA 0.133 56.468 56.329 0.010 0.000 1.862 84 c CB 0.372 42.854 42.510 -0.047 0.000 2.654 84 c HN 0.236 nan 8.230 nan 0.000 0.699 85 V N 2.458 122.135 119.914 -0.395 0.000 1.973 85 V HA 0.178 4.297 4.120 -0.003 0.000 0.255 85 V C -0.839 174.866 176.094 -0.648 0.000 1.605 85 V CA 0.607 62.658 62.300 -0.415 0.000 1.542 85 V CB -1.713 29.899 31.823 -0.352 0.000 1.504 85 V HN 0.425 nan 8.190 nan 0.000 0.505 86 Y N -0.320 119.978 120.300 -0.004 0.000 2.462 86 Y HA 0.422 4.970 4.550 -0.003 0.000 0.346 86 Y C 1.228 177.173 175.900 0.074 0.000 0.976 86 Y CA -1.181 56.944 58.100 0.043 0.000 1.044 86 Y CB 1.229 39.736 38.460 0.079 0.000 1.230 86 Y HN 0.306 nan 8.280 nan 0.000 0.455 87 H N 1.773 120.919 119.070 0.126 0.000 2.289 87 H HA -0.196 4.358 4.556 -0.003 0.000 0.294 87 H C 2.041 177.413 175.328 0.072 0.000 1.095 87 H CA 2.670 58.748 56.048 0.050 0.000 1.256 87 H CB -0.271 29.492 29.762 0.003 0.000 1.359 87 H HN 0.965 nan 8.280 nan 0.000 0.487 88 G N -1.786 107.102 108.800 0.148 0.000 2.408 88 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 88 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 88 G C 1.773 176.736 174.900 0.106 0.000 1.150 88 G CA 1.172 46.316 45.100 0.074 0.000 0.776 88 G HN 0.482 nan 8.290 nan 0.000 0.542 89 T N 1.477 116.137 114.554 0.176 0.000 2.746 89 T HA -0.061 4.287 4.350 -0.003 0.000 0.267 89 T C 2.385 177.169 174.700 0.140 0.000 1.039 89 T CA 0.983 63.198 62.100 0.191 0.000 1.142 89 T CB -0.164 68.852 68.868 0.246 0.000 0.866 89 T HN 0.247 nan 8.240 nan 0.000 0.444 90 I N 0.676 121.276 120.570 0.049 0.000 2.151 90 I HA -0.178 3.990 4.170 -0.003 0.000 0.243 90 I C 2.238 178.318 176.117 -0.060 0.000 1.080 90 I CA 1.448 62.726 61.300 -0.036 0.000 1.339 90 I CB -0.415 37.525 38.000 -0.101 0.000 1.039 90 I HN 0.220 nan 8.210 nan 0.000 0.409 91 I N -0.316 120.193 120.570 -0.101 0.000 2.252 91 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 91 I C 2.626 178.738 176.117 -0.008 0.000 1.102 91 I CA 1.500 62.741 61.300 -0.099 0.000 1.385 91 I CB -0.572 37.335 38.000 -0.155 0.000 1.064 91 I HN 0.294 nan 8.210 nan 0.000 0.414 92 H N 1.270 120.322 119.070 -0.030 0.000 2.290 92 H HA -0.195 4.359 4.556 -0.003 0.000 0.298 92 H C 2.134 177.444 175.328 -0.030 0.000 1.087 92 H CA 1.976 58.013 56.048 -0.019 0.000 1.291 92 H CB 0.210 30.027 29.762 0.091 0.000 1.369 92 H HN 0.161 nan 8.280 nan 0.000 0.492 93 E N 0.472 120.803 120.200 0.219 0.000 2.106 93 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 93 E C 2.585 179.272 176.600 0.146 0.000 0.984 93 E CA 0.780 57.330 56.400 0.251 0.000 0.806 93 E CB -0.257 29.578 29.700 0.225 0.000 0.750 93 E HN 0.555 nan 8.360 nan 0.000 0.458 94 L N 0.200 121.460 121.223 0.063 0.000 2.141 94 L HA -0.032 4.306 4.340 -0.003 0.000 0.209 94 L C 2.611 179.549 176.870 0.112 0.000 1.094 94 L CA 0.711 55.597 54.840 0.077 0.000 0.763 94 L CB -0.279 41.773 42.059 -0.013 0.000 0.908 94 L HN 0.130 nan 8.230 nan 0.000 0.437 95 M N -1.309 118.304 119.600 0.022 0.000 2.319 95 M HA -0.176 4.302 4.480 -0.003 0.000 0.265 95 M C 2.316 178.673 176.300 0.095 0.000 1.068 95 M CA 1.306 56.616 55.300 0.017 0.000 1.118 95 M CB -0.127 32.388 32.600 -0.142 0.000 1.395 95 M HN 0.245 nan 8.290 nan 0.000 0.435 96 H N 0.078 119.165 119.070 0.028 0.000 2.290 96 H HA -0.089 4.465 4.556 -0.004 0.000 0.298 96 H C 2.134 177.539 175.328 0.129 0.000 1.087 96 H CA 1.967 58.032 56.048 0.028 0.000 1.291 96 H CB -0.727 29.046 29.762 0.017 0.000 1.369 96 H HN 0.517 nan 8.280 nan 0.000 0.492 97 A N 0.937 123.956 122.820 0.332 0.000 1.940 97 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 97 A C 2.731 180.606 177.584 0.485 0.000 1.176 97 A CA 1.472 53.743 52.037 0.390 0.000 0.631 97 A CB -0.915 18.272 19.000 0.311 0.000 0.814 97 A HN 0.358 nan 8.150 nan 0.000 0.446 98 I N -1.471 119.308 120.570 0.347 0.000 2.335 98 I HA -0.139 4.029 4.170 -0.003 0.000 0.251 98 I C 1.752 178.149 176.117 0.468 0.000 1.129 98 I CA 1.447 62.985 61.300 0.398 0.000 1.402 98 I CB -0.114 38.047 38.000 0.267 0.000 1.069 98 I HN 0.534 nan 8.210 nan 0.000 0.424 99 G N -0.655 108.297 108.800 0.253 0.000 2.731 99 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.219 99 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.219 99 G C -0.257 174.309 174.900 -0.558 0.000 0.989 99 G CA -0.777 44.258 45.100 -0.108 0.000 0.871 99 G HN 0.081 nan 8.290 nan 0.000 0.591 100 F N 0.430 120.302 119.950 -0.131 0.000 2.492 100 F HA 0.811 5.337 4.527 -0.002 0.000 0.327 100 F C 0.449 176.121 175.800 -0.213 0.000 1.079 100 F CA -1.187 56.693 58.000 -0.200 0.000 0.967 100 F CB 1.226 40.151 39.000 -0.124 0.000 1.169 100 F HN 0.023 nan 8.300 nan 0.000 0.472 101 Y N -0.192 120.153 120.300 0.075 0.000 2.418 101 Y HA 0.327 4.874 4.550 -0.005 0.000 0.327 101 Y C 0.393 176.221 175.900 -0.120 0.000 1.309 101 Y CA -0.933 57.147 58.100 -0.034 0.000 1.423 101 Y CB 0.148 38.563 38.460 -0.075 0.000 1.423 101 Y HN 0.472 nan 8.280 nan 0.000 0.532 102 H N -0.225 118.924 119.070 0.131 0.000 2.790 102 H HA -0.006 4.548 4.556 -0.003 0.000 0.358 102 H C 0.749 175.895 175.328 -0.304 0.000 1.103 102 H CA 0.103 56.013 56.048 -0.230 0.000 1.426 102 H CB 0.903 30.292 29.762 -0.622 0.000 1.424 102 H HN 0.632 nan 8.280 nan 0.000 0.599 103 E N 1.181 121.269 120.200 -0.186 0.000 2.106 103 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 103 E C 1.439 177.842 176.600 -0.328 0.000 0.984 103 E CA 1.203 57.451 56.400 -0.254 0.000 0.806 103 E CB 0.060 29.637 29.700 -0.205 0.000 0.750 103 E HN 0.745 nan 8.360 nan 0.000 0.458 104 H N -1.473 117.437 119.070 -0.267 0.000 2.547 104 H HA 0.125 4.680 4.556 -0.002 0.000 0.266 104 H C 0.677 176.098 175.328 0.155 0.000 0.988 104 H CA 1.336 57.334 56.048 -0.084 0.000 1.147 104 H CB -0.348 29.244 29.762 -0.282 0.000 1.365 104 H HN 0.189 nan 8.280 nan 0.000 0.589 105 T N -2.011 112.469 114.554 -0.123 0.000 3.132 105 T HA 0.252 4.600 4.350 -0.003 0.000 0.274 105 T C 0.675 175.399 174.700 0.039 0.000 1.011 105 T CA -0.668 61.438 62.100 0.009 0.000 0.899 105 T CB 0.533 69.366 68.868 -0.058 0.000 1.089 105 T HN 0.088 nan 8.240 nan 0.000 0.543 106 R N 0.687 121.258 120.500 0.117 0.000 2.756 106 R HA 0.253 4.591 4.340 -0.003 0.000 0.264 106 R C 1.491 177.912 176.300 0.202 0.000 1.026 106 R CA -0.001 56.214 56.100 0.192 0.000 1.121 106 R CB 0.303 30.816 30.300 0.356 0.000 0.999 106 R HN 0.264 nan 8.270 nan 0.000 0.449 107 M N 1.481 121.178 119.600 0.162 0.000 2.267 107 M HA -0.175 4.303 4.480 -0.003 0.000 0.263 107 M C 0.890 177.328 176.300 0.230 0.000 1.063 107 M CA 1.580 56.970 55.300 0.150 0.000 1.090 107 M CB -0.175 32.477 32.600 0.087 0.000 1.392 107 M HN 0.594 nan 8.290 nan 0.000 0.422 108 D N -0.458 120.149 120.400 0.346 0.000 2.336 108 D HA -0.043 4.596 4.640 -0.003 0.000 0.228 108 D C 1.308 177.758 176.300 0.250 0.000 1.120 108 D CA 0.070 54.234 54.000 0.274 0.000 0.839 108 D CB -0.436 40.537 40.800 0.287 0.000 0.932 108 D HN 0.361 nan 8.370 nan 0.000 0.509 109 R N 0.474 121.129 120.500 0.259 0.000 2.152 109 R HA -0.075 4.263 4.340 -0.003 0.000 0.232 109 R C 0.835 177.188 176.300 0.088 0.000 1.117 109 R CA 1.178 57.409 56.100 0.219 0.000 0.981 109 R CB -0.673 29.837 30.300 0.350 0.000 0.870 109 R HN -0.068 nan 8.270 nan 0.000 0.451 110 D N 0.420 120.870 120.400 0.085 0.000 2.348 110 D HA -0.053 4.586 4.640 -0.003 0.000 0.216 110 D C 0.630 176.901 176.300 -0.048 0.000 0.970 110 D CA 0.592 54.613 54.000 0.034 0.000 0.889 110 D CB -0.190 40.636 40.800 0.044 0.000 0.912 110 D HN 0.309 nan 8.370 nan 0.000 0.524 111 N N -0.384 118.252 118.700 -0.106 0.000 2.381 111 N HA -0.120 4.618 4.740 -0.003 0.000 0.182 111 N C 0.918 176.090 175.510 -0.564 0.000 1.025 111 N CA 0.807 53.651 53.050 -0.343 0.000 0.888 111 N CB -0.066 38.132 38.487 -0.481 0.000 0.965 111 N HN 0.397 nan 8.380 nan 0.000 0.438 112 Y N -1.150 118.981 120.300 -0.282 0.000 2.589 112 Y HA 0.279 4.827 4.550 -0.004 0.000 0.271 112 Y C 0.690 176.575 175.900 -0.024 0.000 1.107 112 Y CA -0.439 57.471 58.100 -0.316 0.000 1.273 112 Y CB 0.661 38.469 38.460 -1.087 0.000 1.266 112 Y HN -0.171 nan 8.280 nan 0.000 0.504 113 V N -2.720 117.260 119.914 0.111 0.000 3.040 113 V HA 0.719 4.838 4.120 -0.003 0.000 0.312 113 V C -0.496 175.638 176.094 0.065 0.000 1.115 113 V CA -0.770 61.627 62.300 0.161 0.000 0.998 113 V CB 1.738 33.723 31.823 0.269 0.000 1.042 113 V HN -0.100 nan 8.190 nan 0.000 0.433 114 T N 4.538 119.107 114.554 0.025 0.000 2.797 114 T HA 0.639 4.987 4.350 -0.003 0.000 0.279 114 T C -0.432 174.205 174.700 -0.105 0.000 0.991 114 T CA -0.237 61.848 62.100 -0.024 0.000 0.979 114 T CB 0.997 69.847 68.868 -0.030 0.000 0.943 114 T HN 0.589 nan 8.240 nan 0.000 0.444 115 I N 3.972 124.426 120.570 -0.193 0.000 2.312 115 I HA 0.244 4.413 4.170 -0.003 0.000 0.291 115 I C 0.402 176.256 176.117 -0.440 0.000 1.031 115 I CA -0.900 60.100 61.300 -0.499 0.000 1.293 115 I CB 0.416 37.881 38.000 -0.891 0.000 1.403 115 I HN 0.481 nan 8.210 nan 0.000 0.484 116 N N 6.446 124.925 118.700 -0.369 0.000 2.739 116 N HA 0.056 4.794 4.740 -0.003 0.000 0.266 116 N C 0.827 176.223 175.510 -0.190 0.000 1.168 116 N CA -0.056 52.878 53.050 -0.193 0.000 1.055 116 N CB 0.096 38.507 38.487 -0.127 0.000 1.393 116 N HN 0.371 nan 8.380 nan 0.000 0.514 117 Y N 1.081 121.327 120.300 -0.090 0.000 2.403 117 Y HA -0.193 4.355 4.550 -0.004 0.000 0.291 117 Y C 2.459 178.357 175.900 -0.005 0.000 1.143 117 Y CA 1.069 59.138 58.100 -0.051 0.000 1.257 117 Y CB 0.133 38.578 38.460 -0.025 0.000 0.984 117 Y HN 0.512 nan 8.280 nan 0.000 0.550 118 Q N -0.174 119.699 119.800 0.122 0.000 2.364 118 Q HA -0.149 4.190 4.340 -0.003 0.000 0.207 118 Q C 0.528 176.569 176.000 0.068 0.000 0.970 118 Q CA 1.385 57.240 55.803 0.086 0.000 0.888 118 Q CB -0.361 28.411 28.738 0.058 0.000 0.951 118 Q HN 0.389 nan 8.270 nan 0.000 0.469 119 N N 0.210 118.937 118.700 0.046 0.000 2.236 119 N HA 0.131 4.869 4.740 -0.003 0.000 0.196 119 N C -0.472 175.093 175.510 0.091 0.000 1.114 119 N CA 0.043 53.124 53.050 0.051 0.000 0.859 119 N CB 0.983 39.481 38.487 0.018 0.000 0.982 119 N HN -0.002 nan 8.380 nan 0.000 0.493 120 V N 1.749 121.731 119.914 0.113 0.000 2.498 120 V HA 0.050 4.168 4.120 -0.003 0.000 0.279 120 V C 0.532 176.752 176.094 0.209 0.000 1.048 120 V CA -1.131 61.293 62.300 0.207 0.000 0.967 120 V CB 1.343 33.309 31.823 0.239 0.000 0.988 120 V HN 0.127 nan 8.190 nan 0.000 0.473 121 D N 6.702 127.242 120.400 0.234 0.000 2.581 121 D HA -0.011 4.627 4.640 -0.003 0.000 0.238 121 D C -1.579 174.815 176.300 0.157 0.000 1.145 121 D CA -1.001 53.108 54.000 0.182 0.000 0.866 121 D CB 1.715 42.635 40.800 0.200 0.000 1.151 121 D HN 0.264 nan 8.370 nan 0.000 0.500 122 P HA -0.105 nan 4.420 nan 0.000 0.222 122 P C 1.041 178.387 177.300 0.076 0.000 1.147 122 P CA 0.929 64.090 63.100 0.100 0.000 0.790 122 P CB 0.098 31.843 31.700 0.075 0.000 0.780 123 S N -3.103 112.636 115.700 0.065 0.000 2.603 123 S HA 0.145 4.613 4.470 -0.003 0.000 0.220 123 S C 1.351 175.957 174.600 0.010 0.000 0.967 123 S CA 0.288 58.510 58.200 0.036 0.000 0.920 123 S CB -0.620 62.599 63.200 0.033 0.000 0.773 123 S HN 0.017 nan 8.310 nan 0.000 0.529 124 M N 1.662 121.275 119.600 0.022 0.000 2.410 124 M HA 0.168 4.646 4.480 -0.003 0.000 0.376 124 M C 1.560 177.842 176.300 -0.030 0.000 1.051 124 M CA 0.307 55.559 55.300 -0.079 0.000 0.949 124 M CB 0.651 33.162 32.600 -0.150 0.000 1.577 124 M HN 0.459 nan 8.290 nan 0.000 0.560 125 T N -2.995 111.631 114.554 0.120 0.000 2.881 125 T HA -0.073 4.275 4.350 -0.003 0.000 0.270 125 T C 1.694 176.553 174.700 0.265 0.000 1.068 125 T CA 1.871 64.150 62.100 0.297 0.000 1.131 125 T CB -0.373 68.670 68.868 0.292 0.000 0.871 125 T HN 0.250 nan 8.240 nan 0.000 0.479 126 S N 1.996 117.747 115.700 0.085 0.000 2.515 126 S HA 0.011 4.480 4.470 -0.003 0.000 0.231 126 S C 1.809 176.400 174.600 -0.016 0.000 0.987 126 S CA 0.315 58.544 58.200 0.049 0.000 0.936 126 S CB -0.484 62.713 63.200 -0.004 0.000 0.766 126 S HN 0.538 nan 8.310 nan 0.000 0.528 127 N N 1.149 119.751 118.700 -0.163 0.000 2.348 127 N HA -0.022 4.716 4.740 -0.003 0.000 0.185 127 N C 0.451 175.787 175.510 -0.290 0.000 1.019 127 N CA 0.913 53.761 53.050 -0.337 0.000 0.880 127 N CB -0.272 37.690 38.487 -0.875 0.000 0.965 127 N HN 0.415 nan 8.380 nan 0.000 0.437 128 F N 0.548 120.584 119.950 0.144 0.000 2.664 128 F HA 0.208 4.733 4.527 -0.004 0.000 0.303 128 F C 0.290 176.195 175.800 0.176 0.000 1.092 128 F CA -0.828 57.290 58.000 0.196 0.000 1.305 128 F CB 0.037 39.125 39.000 0.146 0.000 1.054 128 F HN -0.276 nan 8.300 nan 0.000 0.565 129 D N 1.318 121.849 120.400 0.217 0.000 2.458 129 D HA 0.053 4.692 4.640 -0.003 0.000 0.243 129 D C 0.607 176.942 176.300 0.058 0.000 1.146 129 D CA 0.379 54.451 54.000 0.120 0.000 0.877 129 D CB 0.904 41.715 40.800 0.018 0.000 1.176 129 D HN 0.069 nan 8.370 nan 0.000 0.461 130 I N 2.352 122.950 120.570 0.047 0.000 2.648 130 I HA -0.096 4.072 4.170 -0.003 0.000 0.284 130 I C 0.696 176.733 176.117 -0.133 0.000 1.153 130 I CA 0.202 61.497 61.300 -0.008 0.000 1.426 130 I CB 0.441 38.452 38.000 0.019 0.000 1.381 130 I HN 0.110 nan 8.210 nan 0.000 0.571 131 D N 6.444 126.725 120.400 -0.198 0.000 2.498 131 D HA 0.010 4.648 4.640 -0.003 0.000 0.229 131 D C 1.243 177.376 176.300 -0.279 0.000 1.188 131 D CA 0.137 53.922 54.000 -0.359 0.000 1.028 131 D CB 0.485 40.954 40.800 -0.551 0.000 1.087 131 D HN 0.585 nan 8.370 nan 0.000 0.510 132 T N 0.524 114.885 114.554 -0.322 0.000 2.759 132 T HA -0.196 4.153 4.350 -0.003 0.000 0.269 132 T C 0.694 175.285 174.700 -0.181 0.000 1.042 132 T CA 0.993 62.903 62.100 -0.316 0.000 1.140 132 T CB -0.108 68.439 68.868 -0.534 0.000 0.864 132 T HN 0.355 nan 8.240 nan 0.000 0.455 133 Y N 3.052 123.275 120.300 -0.128 0.000 2.802 133 Y HA 0.543 5.092 4.550 -0.001 0.000 0.330 133 Y C 0.645 176.503 175.900 -0.070 0.000 1.193 133 Y CA -1.753 56.294 58.100 -0.088 0.000 1.427 133 Y CB -0.621 37.797 38.460 -0.070 0.000 1.357 133 Y HN 0.143 nan 8.280 nan 0.000 0.501 134 S N 1.983 117.723 115.700 0.065 0.000 2.625 134 S HA 0.902 5.370 4.470 -0.003 0.000 0.271 134 S C -0.965 173.596 174.600 -0.065 0.000 1.161 134 S CA -1.400 56.837 58.200 0.062 0.000 0.820 134 S CB 2.752 65.976 63.200 0.040 0.000 1.137 134 S HN 0.563 nan 8.310 nan 0.000 0.470 135 R N -0.093 120.361 120.500 -0.078 0.000 2.628 135 R HA 0.620 4.958 4.340 -0.003 0.000 0.288 135 R C -1.704 174.543 176.300 -0.088 0.000 0.980 135 R CA -0.841 55.192 56.100 -0.112 0.000 0.891 135 R CB 0.500 30.786 30.300 -0.024 0.000 1.188 135 R HN 0.614 nan 8.270 nan 0.000 0.450 136 Y N 1.148 121.498 120.300 0.083 0.000 2.397 136 Y HA 0.189 4.736 4.550 -0.004 0.000 0.335 136 Y C 1.097 177.051 175.900 0.090 0.000 1.213 136 Y CA -0.480 57.676 58.100 0.094 0.000 1.391 136 Y CB 1.320 39.830 38.460 0.084 0.000 1.293 136 Y HN 0.470 nan 8.280 nan 0.000 0.557 137 V N -0.573 119.519 119.914 0.297 0.000 2.647 137 V HA 0.599 4.717 4.120 -0.003 0.000 0.305 137 V C 0.671 176.868 176.094 0.170 0.000 1.162 137 V CA -0.220 62.206 62.300 0.210 0.000 1.248 137 V CB 0.235 32.197 31.823 0.231 0.000 1.508 137 V HN 1.122 nan 8.190 nan 0.000 0.647 138 G N -0.093 108.791 108.800 0.141 0.000 2.176 138 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.232 138 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.232 138 G C -0.141 174.790 174.900 0.052 0.000 0.986 138 G CA 0.188 45.338 45.100 0.083 0.000 0.643 138 G HN 0.604 nan 8.290 nan 0.000 0.522 139 E N 0.871 121.103 120.200 0.053 0.000 2.293 139 E HA 0.432 4.780 4.350 -0.003 0.000 0.270 139 E C -0.802 175.778 176.600 -0.034 0.000 0.879 139 E CA -0.755 55.651 56.400 0.011 0.000 0.756 139 E CB 1.607 31.314 29.700 0.012 0.000 1.208 139 E HN 0.221 nan 8.360 nan 0.000 0.428 140 D N 0.494 120.859 120.400 -0.058 0.000 2.398 140 D HA 0.032 4.671 4.640 -0.003 0.000 0.247 140 D C -0.005 176.229 176.300 -0.109 0.000 1.227 140 D CA -0.047 53.901 54.000 -0.086 0.000 0.980 140 D CB 0.440 41.219 40.800 -0.035 0.000 1.106 140 D HN 0.328 nan 8.370 nan 0.000 0.493 141 Y N 0.754 120.838 120.300 -0.360 0.000 2.712 141 Y HA -0.065 4.483 4.550 -0.004 0.000 0.333 141 Y C 0.114 175.691 175.900 -0.539 0.000 1.225 141 Y CA 0.747 58.500 58.100 -0.578 0.000 1.499 141 Y CB 0.337 37.987 38.460 -1.350 0.000 1.288 141 Y HN -0.003 nan 8.280 nan 0.000 0.575 142 Q N 6.119 125.624 119.800 -0.493 0.000 2.303 142 Q HA 0.085 4.424 4.340 -0.003 0.000 0.267 142 Q C -0.104 175.697 176.000 -0.330 0.000 1.011 142 Q CA -0.536 55.090 55.803 -0.295 0.000 0.740 142 Q CB 1.086 29.734 28.738 -0.149 0.000 1.250 142 Q HN 0.911 nan 8.270 nan 0.000 0.458 143 Y N 0.533 120.670 120.300 -0.272 0.000 2.241 143 Y HA -0.229 4.320 4.550 -0.002 0.000 0.286 143 Y C 0.979 176.490 175.900 -0.649 0.000 1.166 143 Y CA 1.524 59.269 58.100 -0.591 0.000 1.203 143 Y CB 0.066 38.075 38.460 -0.751 0.000 0.977 143 Y HN 0.568 nan 8.280 nan 0.000 0.529 144 Y N -1.075 119.228 120.300 0.005 0.000 2.607 144 Y HA 0.277 4.826 4.550 -0.003 0.000 0.266 144 Y C 1.077 176.985 175.900 0.013 0.000 1.178 144 Y CA -1.172 56.925 58.100 -0.005 0.000 1.226 144 Y CB -0.462 38.007 38.460 0.015 0.000 1.144 144 Y HN -0.202 nan 8.280 nan 0.000 0.528 145 S N 0.461 116.221 115.700 0.100 0.000 2.558 145 S HA -0.067 4.401 4.470 -0.003 0.000 0.291 145 S C 1.567 176.249 174.600 0.136 0.000 1.306 145 S CA -0.342 57.901 58.200 0.070 0.000 1.056 145 S CB 0.295 63.491 63.200 -0.008 0.000 0.836 145 S HN 0.409 nan 8.310 nan 0.000 0.504 146 I N 4.361 124.990 120.570 0.098 0.000 2.657 146 I HA -0.088 4.081 4.170 -0.003 0.000 0.261 146 I C 1.580 177.853 176.117 0.260 0.000 1.212 146 I CA 1.454 62.840 61.300 0.142 0.000 1.453 146 I CB -0.159 37.884 38.000 0.072 0.000 1.092 146 I HN 0.655 nan 8.210 nan 0.000 0.452 147 M N -1.059 118.635 119.600 0.156 0.000 2.495 147 M HA 0.115 4.593 4.480 -0.003 0.000 0.237 147 M C 0.635 177.098 176.300 0.273 0.000 1.131 147 M CA 0.365 55.755 55.300 0.150 0.000 1.032 147 M CB -1.316 31.246 32.600 -0.063 0.000 1.513 147 M HN 0.088 nan 8.290 nan 0.000 0.488 148 H N -0.124 119.065 119.070 0.198 0.000 2.481 148 H HA 0.274 4.828 4.556 -0.003 0.000 0.339 148 H C -0.973 174.516 175.328 0.268 0.000 1.131 148 H CA -0.069 56.139 56.048 0.267 0.000 1.301 148 H CB 1.006 30.871 29.762 0.171 0.000 1.476 148 H HN -0.047 nan 8.280 nan 0.000 0.529 149 Y N 0.475 120.870 120.300 0.159 0.000 2.480 149 Y HA 0.351 4.900 4.550 -0.002 0.000 0.323 149 Y C 1.194 177.114 175.900 0.032 0.000 1.267 149 Y CA -0.665 57.393 58.100 -0.070 0.000 1.336 149 Y CB 0.671 38.899 38.460 -0.387 0.000 1.361 149 Y HN 0.697 nan 8.280 nan 0.000 0.518 150 G N 0.035 108.883 108.800 0.081 0.000 2.557 150 G HA2 0.300 4.258 3.960 -0.003 0.000 0.292 150 G HA3 0.300 4.258 3.960 -0.003 0.000 0.292 150 G C 0.413 175.242 174.900 -0.118 0.000 1.237 150 G CA -0.670 44.417 45.100 -0.021 0.000 0.978 150 G HN 0.700 nan 8.290 nan 0.000 0.498 151 K N -1.612 118.611 120.400 -0.295 0.000 2.362 151 K HA -0.040 4.278 4.320 -0.003 0.000 0.200 151 K C 0.741 176.998 176.600 -0.571 0.000 1.046 151 K CA 1.344 57.355 56.287 -0.459 0.000 0.952 151 K CB -0.112 31.985 32.500 -0.672 0.000 0.753 151 K HN 0.441 nan 8.250 nan 0.000 0.466 152 Y N 1.642 121.711 120.300 -0.385 0.000 2.467 152 Y HA 0.283 4.832 4.550 -0.003 0.000 0.250 152 Y C 0.167 175.867 175.900 -0.333 0.000 1.155 152 Y CA -0.949 56.803 58.100 -0.580 0.000 1.249 152 Y CB 0.397 37.963 38.460 -1.489 0.000 1.146 152 Y HN -0.111 nan 8.280 nan 0.000 0.524 153 S N 1.752 117.396 115.700 -0.095 0.000 2.673 153 S HA -0.072 4.396 4.470 -0.003 0.000 0.308 153 S C -0.037 174.487 174.600 -0.127 0.000 1.246 153 S CA 0.278 58.310 58.200 -0.281 0.000 1.077 153 S CB -0.672 62.290 63.200 -0.396 0.000 0.814 153 S HN 0.449 nan 8.310 nan 0.000 0.503 154 F N 0.248 120.351 119.950 0.255 0.000 3.034 154 F HA -0.213 4.312 4.527 -0.003 0.000 0.286 154 F C 1.083 177.025 175.800 0.237 0.000 0.804 154 F CA 0.558 58.698 58.000 0.233 0.000 1.161 154 F CB -2.511 36.624 39.000 0.225 0.000 1.317 154 F HN 0.526 nan 8.300 nan 0.000 0.453 155 S N 1.033 116.913 115.700 0.301 0.000 2.572 155 S HA 0.445 4.913 4.470 -0.003 0.000 0.279 155 S C 1.663 176.390 174.600 0.212 0.000 1.341 155 S CA -0.184 58.145 58.200 0.214 0.000 1.043 155 S CB 0.629 63.902 63.200 0.123 0.000 0.887 155 S HN 0.383 nan 8.310 nan 0.000 0.516 156 I N 1.164 121.828 120.570 0.158 0.000 2.830 156 I HA 0.141 4.309 4.170 -0.003 0.000 0.263 156 I C 0.930 177.112 176.117 0.107 0.000 1.230 156 I CA 0.806 62.184 61.300 0.129 0.000 1.480 156 I CB -0.143 37.917 38.000 0.100 0.000 1.095 156 I HN 0.573 nan 8.210 nan 0.000 0.455 157 Q N 0.888 120.746 119.800 0.096 0.000 3.429 157 Q HA 0.179 4.517 4.340 -0.003 0.000 0.237 157 Q C -1.419 174.599 176.000 0.031 0.000 0.932 157 Q CA -0.634 55.208 55.803 0.065 0.000 0.731 157 Q CB 0.536 29.291 28.738 0.028 0.000 1.383 157 Q HN 0.462 nan 8.270 nan 0.000 0.446 158 W N 2.301 123.540 121.300 -0.101 0.000 2.295 158 W HA 0.223 4.881 4.660 -0.003 0.000 0.335 158 W C 1.368 177.607 176.519 -0.467 0.000 1.351 158 W CA 2.456 59.671 57.345 -0.216 0.000 1.273 158 W CB 0.526 29.911 29.460 -0.125 0.000 1.214 158 W HN 0.843 nan 8.180 nan 0.000 0.563 159 G N 1.953 109.909 108.800 -1.407 0.000 2.217 159 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.246 159 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.246 159 G C 0.214 174.615 174.900 -0.831 0.000 0.990 159 G CA 0.189 44.493 45.100 -1.326 0.000 0.627 159 G HN 0.661 nan 8.290 nan 0.000 0.522 160 V N 0.108 119.716 119.914 -0.509 0.000 3.054 160 V HA 0.438 4.556 4.120 -0.003 0.000 0.227 160 V C 1.098 177.199 176.094 0.012 0.000 1.252 160 V CA 0.775 62.990 62.300 -0.142 0.000 1.279 160 V CB 0.241 32.019 31.823 -0.075 0.000 1.118 160 V HN 0.219 nan 8.190 nan 0.000 0.504 161 L N 1.866 123.097 121.223 0.013 0.000 2.265 161 L HA 0.440 4.778 4.340 -0.003 0.000 0.289 161 L C -0.190 176.763 176.870 0.138 0.000 1.033 161 L CA -0.060 54.821 54.840 0.068 0.000 0.814 161 L CB 1.215 43.297 42.059 0.039 0.000 1.203 161 L HN 0.309 nan 8.230 nan 0.000 0.423 162 E N 0.931 121.178 120.200 0.078 0.000 2.331 162 E HA 0.134 4.483 4.350 -0.003 0.000 0.272 162 E C 0.488 177.038 176.600 -0.083 0.000 1.036 162 E CA -0.064 56.302 56.400 -0.057 0.000 0.864 162 E CB 1.476 31.064 29.700 -0.188 0.000 1.035 162 E HN 0.670 nan 8.360 nan 0.000 0.408 163 T N -0.663 113.818 114.554 -0.121 0.000 3.018 163 T HA 0.219 4.567 4.350 -0.003 0.000 0.246 163 T C 0.746 175.284 174.700 -0.269 0.000 1.026 163 T CA -0.025 61.971 62.100 -0.173 0.000 1.081 163 T CB 0.184 69.007 68.868 -0.075 0.000 0.970 163 T HN 0.265 nan 8.240 nan 0.000 0.475 164 I N 2.531 122.992 120.570 -0.181 0.000 2.382 164 I HA 0.545 4.713 4.170 -0.003 0.000 0.286 164 I C -1.238 174.823 176.117 -0.092 0.000 1.002 164 I CA -1.289 59.943 61.300 -0.113 0.000 1.135 164 I CB 2.267 40.284 38.000 0.027 0.000 1.288 164 I HN -0.089 nan 8.210 nan 0.000 0.448 165 V N 7.857 127.732 119.914 -0.067 0.000 2.378 165 V HA 0.372 4.490 4.120 -0.003 0.000 0.288 165 V C -2.163 173.924 176.094 -0.011 0.000 1.016 165 V CA -1.821 60.438 62.300 -0.069 0.000 0.840 165 V CB 1.625 33.401 31.823 -0.079 0.000 0.994 165 V HN 0.565 nan 8.190 nan 0.000 0.431 166 P HA 0.219 nan 4.420 nan 0.000 0.271 166 P C 0.560 177.837 177.300 -0.038 0.000 1.216 166 P CA -0.057 63.016 63.100 -0.044 0.000 0.771 166 P CB 1.458 32.924 31.700 -0.391 0.000 0.864 167 L N 0.797 122.052 121.223 0.053 0.000 2.341 167 L HA 0.019 4.357 4.340 -0.003 0.000 0.214 167 L C 1.512 178.378 176.870 -0.007 0.000 1.115 167 L CA 0.782 55.628 54.840 0.011 0.000 0.820 167 L CB -0.379 41.683 42.059 0.005 0.000 0.944 167 L HN 0.407 nan 8.230 nan 0.000 0.452 168 Q N 0.485 120.288 119.800 0.006 0.000 2.230 168 Q HA 0.144 4.482 4.340 -0.003 0.000 0.248 168 Q C -0.360 175.588 176.000 -0.087 0.000 0.915 168 Q CA -0.545 55.254 55.803 -0.007 0.000 0.900 168 Q CB 1.281 30.089 28.738 0.116 0.000 1.229 168 Q HN 0.061 nan 8.270 nan 0.000 0.439 169 N N -0.159 118.512 118.700 -0.048 0.000 2.454 169 N HA 0.127 4.865 4.740 -0.003 0.000 0.254 169 N C 0.561 176.032 175.510 -0.066 0.000 1.228 169 N CA 1.560 54.578 53.050 -0.053 0.000 0.900 169 N CB 0.334 38.806 38.487 -0.026 0.000 1.089 169 N HN 0.774 nan 8.380 nan 0.000 0.449 170 G N 2.202 110.961 108.800 -0.067 0.000 2.143 170 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.249 170 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.249 170 G C -0.231 174.639 174.900 -0.049 0.000 0.981 170 G CA -0.066 45.008 45.100 -0.043 0.000 0.665 170 G HN 0.491 nan 8.290 nan 0.000 0.528 171 I N 0.917 121.401 120.570 -0.144 0.000 2.353 171 I HA 0.462 4.630 4.170 -0.003 0.000 0.293 171 I C -0.322 175.727 176.117 -0.113 0.000 0.992 171 I CA -1.035 60.144 61.300 -0.202 0.000 1.268 171 I CB 1.471 39.074 38.000 -0.661 0.000 1.387 171 I HN 0.117 nan 8.210 nan 0.000 0.478 172 D N 6.634 127.065 120.400 0.052 0.000 2.454 172 D HA 0.374 5.012 4.640 -0.003 0.000 0.247 172 D C -0.602 175.745 176.300 0.078 0.000 1.129 172 D CA -0.372 53.631 54.000 0.005 0.000 0.877 172 D CB 0.793 41.586 40.800 -0.012 0.000 1.082 172 D HN 0.302 nan 8.370 nan 0.000 0.537 173 L N 3.699 124.903 121.223 -0.032 0.000 2.418 173 L HA 0.302 4.640 4.340 -0.003 0.000 0.274 173 L C 0.800 177.653 176.870 -0.028 0.000 1.135 173 L CA -0.019 54.817 54.840 -0.006 0.000 0.870 173 L CB 0.454 42.486 42.059 -0.046 0.000 1.154 173 L HN 0.466 nan 8.230 nan 0.000 0.462 174 T N -1.483 113.084 114.554 0.021 0.000 2.930 174 T HA 0.438 4.786 4.350 -0.003 0.000 0.290 174 T C -0.426 174.227 174.700 -0.078 0.000 1.052 174 T CA -1.108 60.956 62.100 -0.060 0.000 1.017 174 T CB 2.279 71.091 68.868 -0.094 0.000 1.137 174 T HN 0.263 nan 8.240 nan 0.000 0.511 175 D N 1.269 121.508 120.400 -0.269 0.000 2.354 175 D HA 0.290 4.928 4.640 -0.003 0.000 0.247 175 D C -1.459 174.610 176.300 -0.385 0.000 1.138 175 D CA -1.898 51.888 54.000 -0.356 0.000 0.958 175 D CB 1.374 41.772 40.800 -0.670 0.000 1.144 175 D HN 0.246 nan 8.370 nan 0.000 0.458 176 P HA -0.151 nan 4.420 nan 0.000 0.218 176 P C 1.139 178.399 177.300 -0.066 0.000 1.148 176 P CA 1.274 64.345 63.100 -0.049 0.000 0.822 176 P CB -0.112 31.600 31.700 0.020 0.000 0.784 177 Y N -1.736 118.556 120.300 -0.014 0.000 2.497 177 Y HA -0.017 4.531 4.550 -0.003 0.000 0.292 177 Y C 1.388 177.224 175.900 -0.106 0.000 1.137 177 Y CA 0.609 58.665 58.100 -0.074 0.000 1.285 177 Y CB -1.784 36.507 38.460 -0.281 0.000 0.991 177 Y HN -0.064 nan 8.280 nan 0.000 0.556 178 D N 0.207 120.454 120.400 -0.255 0.000 2.347 178 D HA -0.014 4.624 4.640 -0.003 0.000 0.213 178 D C 0.219 176.475 176.300 -0.074 0.000 0.985 178 D CA 0.529 54.456 54.000 -0.122 0.000 0.879 178 D CB 0.140 40.817 40.800 -0.205 0.000 0.919 178 D HN 0.259 nan 8.370 nan 0.000 0.526 179 K N 0.527 120.896 120.400 -0.052 0.000 2.174 179 K HA 0.398 4.716 4.320 -0.003 0.000 0.275 179 K C 0.689 177.283 176.600 -0.010 0.000 1.015 179 K CA -0.287 55.986 56.287 -0.022 0.000 0.933 179 K CB 1.754 34.267 32.500 0.020 0.000 1.025 179 K HN -0.184 nan 8.250 nan 0.000 0.463 180 A N 3.274 126.057 122.820 -0.062 0.000 1.975 180 A HA -0.018 4.300 4.320 -0.003 0.000 0.215 180 A C 0.363 177.717 177.584 -0.383 0.000 1.170 180 A CA 1.132 53.027 52.037 -0.237 0.000 0.656 180 A CB -0.066 18.771 19.000 -0.272 0.000 0.821 180 A HN 0.702 nan 8.150 nan 0.000 0.449 181 H N -1.957 117.188 119.070 0.126 0.000 2.990 181 H HA 0.398 4.952 4.556 -0.003 0.000 0.336 181 H C -0.434 174.939 175.328 0.075 0.000 1.306 181 H CA -0.596 55.534 56.048 0.136 0.000 1.118 181 H CB 0.921 30.735 29.762 0.087 0.000 1.856 181 H HN 0.420 nan 8.280 nan 0.000 0.538 182 M N 0.885 120.598 119.600 0.188 0.000 2.228 182 M HA 0.388 4.867 4.480 -0.003 0.000 0.326 182 M C -0.552 175.796 176.300 0.080 0.000 1.122 182 M CA -0.343 55.009 55.300 0.087 0.000 1.161 182 M CB 0.686 33.299 32.600 0.021 0.000 1.437 182 M HN 0.242 nan 8.290 nan 0.000 0.465 183 L N 1.677 122.927 121.223 0.046 0.000 2.453 183 L HA 0.058 4.396 4.340 -0.003 0.000 0.261 183 L C 1.462 178.335 176.870 0.005 0.000 1.179 183 L CA -0.293 54.569 54.840 0.037 0.000 0.813 183 L CB 0.533 42.613 42.059 0.035 0.000 1.110 183 L HN 0.869 nan 8.230 nan 0.000 0.466 184 Q N 0.848 120.651 119.800 0.005 0.000 2.135 184 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 184 Q C 1.864 177.854 176.000 -0.017 0.000 0.981 184 Q CA 2.564 58.362 55.803 -0.007 0.000 0.856 184 Q CB -0.278 28.459 28.738 -0.001 0.000 0.902 184 Q HN 0.873 nan 8.270 nan 0.000 0.425 185 T N -2.198 112.346 114.554 -0.015 0.000 2.915 185 T HA -0.102 4.246 4.350 -0.003 0.000 0.269 185 T C 1.193 175.853 174.700 -0.067 0.000 1.071 185 T CA 1.176 63.259 62.100 -0.028 0.000 1.132 185 T CB -0.250 68.605 68.868 -0.023 0.000 0.878 185 T HN 0.202 nan 8.240 nan 0.000 0.479 186 D N 1.981 122.329 120.400 -0.088 0.000 2.097 186 D HA 0.077 4.715 4.640 -0.003 0.000 0.197 186 D C 2.521 178.705 176.300 -0.194 0.000 0.984 186 D CA 1.420 55.316 54.000 -0.174 0.000 0.826 186 D CB -0.594 40.120 40.800 -0.144 0.000 0.973 186 D HN 0.549 nan 8.370 nan 0.000 0.460 187 A N 1.356 124.113 122.820 -0.106 0.000 1.902 187 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 187 A C 1.989 179.544 177.584 -0.048 0.000 1.181 187 A CA 1.411 53.403 52.037 -0.075 0.000 0.623 187 A CB -0.486 18.491 19.000 -0.037 0.000 0.818 187 A HN 0.108 nan 8.150 nan 0.000 0.443 188 N N -0.021 118.659 118.700 -0.032 0.000 2.120 188 N HA -0.165 4.573 4.740 -0.003 0.000 0.188 188 N C 1.886 177.415 175.510 0.031 0.000 1.024 188 N CA 1.656 54.709 53.050 0.006 0.000 0.852 188 N CB -0.489 38.003 38.487 0.009 0.000 1.003 188 N HN 0.679 nan 8.380 nan 0.000 0.424 189 Q N 0.186 119.982 119.800 -0.006 0.000 2.079 189 Q HA 0.014 4.352 4.340 -0.003 0.000 0.200 189 Q C 2.118 178.247 176.000 0.214 0.000 0.974 189 Q CA 0.824 56.676 55.803 0.081 0.000 0.840 189 Q CB -0.049 28.676 28.738 -0.021 0.000 0.898 189 Q HN 0.409 nan 8.270 nan 0.000 0.430 190 I N 1.115 121.701 120.570 0.025 0.000 2.179 190 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 190 I C 1.830 178.115 176.117 0.281 0.000 1.088 190 I CA 0.861 62.298 61.300 0.227 0.000 1.357 190 I CB -0.376 37.629 38.000 0.008 0.000 1.051 190 I HN 0.233 nan 8.210 nan 0.000 0.409 191 N N 1.119 119.906 118.700 0.146 0.000 2.166 191 N HA -0.153 4.585 4.740 -0.003 0.000 0.186 191 N C 1.570 177.182 175.510 0.169 0.000 1.019 191 N CA 1.210 54.345 53.050 0.142 0.000 0.856 191 N CB -0.607 37.925 38.487 0.076 0.000 0.993 191 N HN 0.363 nan 8.380 nan 0.000 0.426 192 N N 1.129 119.923 118.700 0.157 0.000 2.084 192 N HA -0.113 4.625 4.740 -0.003 0.000 0.190 192 N C 1.806 177.406 175.510 0.151 0.000 1.030 192 N CA 0.430 53.564 53.050 0.139 0.000 0.849 192 N CB -0.613 37.952 38.487 0.131 0.000 1.012 192 N HN 0.167 nan 8.380 nan 0.000 0.423 193 L N -0.224 121.134 121.223 0.226 0.000 2.046 193 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 193 L C 0.969 177.851 176.870 0.021 0.000 1.077 193 L CA 1.615 56.538 54.840 0.139 0.000 0.747 193 L CB -0.514 41.683 42.059 0.230 0.000 0.896 193 L HN 0.165 nan 8.230 nan 0.000 0.432 194 Y N -0.810 119.547 120.300 0.094 0.000 2.532 194 Y HA 0.084 4.633 4.550 -0.000 0.000 0.283 194 Y C 2.131 178.059 175.900 0.047 0.000 1.181 194 Y CA 0.357 58.498 58.100 0.068 0.000 1.256 194 Y CB -0.630 37.876 38.460 0.077 0.000 1.112 194 Y HN 0.087 nan 8.280 nan 0.000 0.521 195 T N -0.341 114.285 114.554 0.121 0.000 2.699 195 T HA -0.264 4.084 4.350 -0.003 0.000 0.268 195 T C 1.657 176.390 174.700 0.056 0.000 1.036 195 T CA 2.179 64.329 62.100 0.082 0.000 1.147 195 T CB -0.214 68.688 68.868 0.056 0.000 0.862 195 T HN 0.555 nan 8.240 nan 0.000 0.446 196 N N -0.068 118.646 118.700 0.023 0.000 2.300 196 N HA -0.041 4.697 4.740 -0.003 0.000 0.179 196 N C 1.975 177.499 175.510 0.024 0.000 1.016 196 N CA 0.473 53.528 53.050 0.008 0.000 0.876 196 N CB 0.109 38.582 38.487 -0.024 0.000 0.979 196 N HN 0.232 nan 8.380 nan 0.000 0.432 197 E N 0.528 120.754 120.200 0.043 0.000 2.046 197 E HA -0.035 4.313 4.350 -0.003 0.000 0.190 197 E C 1.696 178.368 176.600 0.121 0.000 0.982 197 E CA 0.763 57.220 56.400 0.094 0.000 0.800 197 E CB -0.295 29.515 29.700 0.182 0.000 0.756 197 E HN 0.380 nan 8.360 nan 0.000 0.449 198 c N 0.688 119.374 118.600 0.143 0.000 2.618 198 c HA 0.155 4.723 4.570 -0.003 0.000 0.264 198 c C 0.676 174.805 174.090 0.066 0.000 1.334 198 c CA -0.036 56.354 56.329 0.102 0.000 1.731 198 c CB -0.803 41.769 42.510 0.103 0.000 1.852 198 c HN 0.230 nan 8.230 nan 0.000 0.566 199 S N 0.377 116.112 115.700 0.060 0.000 3.766 199 S HA -0.137 4.331 4.470 -0.003 0.000 0.416 199 S C -0.507 174.116 174.600 0.038 0.000 0.902 199 S CA 0.117 58.341 58.200 0.040 0.000 1.283 199 S CB -1.376 61.842 63.200 0.031 0.000 0.891 199 S HN 0.475 nan 8.310 nan 0.000 0.556 200 L N 0.000 121.249 121.223 0.044 0.000 2.949 200 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 200 L CA 0.000 54.864 54.840 0.041 0.000 0.813 200 L CB 0.000 42.090 42.059 0.051 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502