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 1jcz_1_A DATA FIRST_RESID 4 DATA SEQUENCE KWTYFGPDGE NSWSKKYPSc GGLLQSPIDL HSDILQYDAS LTPLEFGYNL DATA SEQUENCE NKQFLLTNNG HSVKLNLPSD MXXXHIQGXX LQSRYSATQL HLHWGNPNPH DATA SEQUENCE GSEHTVSGQH FAAELHIVHY NSDLYPDAST ASNKSEGLAV LAVLIEMGSF DATA SEQUENCE NPSYDKIFSH LQHVKYKGQE AFVPGFNIEE LLPRTAEYYR YRGSLTTPPc DATA SEQUENCE NPTVLWTVFR NPVQISQEQL LALETALYCT HMDDPSEMIN NFRQVQKFDE DATA SEQUENCE RLVYTSFS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.788 176.600 0.314 0.000 0.988 4 K CA 0.000 56.407 56.287 0.199 0.000 0.838 4 K CB 0.000 32.557 32.500 0.095 0.000 1.064 5 W N 0.129 121.483 121.300 0.090 0.000 3.118 5 W HA 0.694 5.352 4.660 -0.003 0.000 0.328 5 W C -1.098 175.492 176.519 0.118 0.000 1.239 5 W CA -0.789 56.579 57.345 0.038 0.000 1.176 5 W CB 0.993 30.254 29.460 -0.332 0.000 1.433 5 W HN 0.751 nan 8.180 nan 0.000 0.562 6 T N -2.061 112.739 114.554 0.411 0.000 2.696 6 T HA 0.479 4.825 4.350 -0.006 0.000 0.291 6 T C -0.981 173.992 174.700 0.455 0.000 1.095 6 T CA -0.457 61.803 62.100 0.266 0.000 1.026 6 T CB 2.259 71.251 68.868 0.207 0.000 1.390 6 T HN 0.419 nan 8.240 nan 0.000 0.513 7 Y N -0.533 120.000 120.300 0.388 0.000 2.467 7 Y HA 0.635 5.181 4.550 -0.006 0.000 0.250 7 Y C -0.145 175.874 175.900 0.198 0.000 1.155 7 Y CA -0.696 57.575 58.100 0.286 0.000 1.249 7 Y CB 0.743 39.302 38.460 0.165 0.000 1.146 7 Y HN 0.633 nan 8.280 nan 0.000 0.524 8 F N -0.200 119.849 119.950 0.165 0.000 2.641 8 F HA 0.642 5.165 4.527 -0.006 0.000 0.308 8 F C 0.106 175.948 175.800 0.070 0.000 1.105 8 F CA -0.201 57.842 58.000 0.072 0.000 0.964 8 F CB 1.107 40.137 39.000 0.051 0.000 1.294 8 F HN 0.077 nan 8.300 nan 0.000 0.442 9 G N 4.960 113.170 108.800 -0.983 0.000 2.627 9 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.214 9 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.214 9 G C -2.368 172.365 174.900 -0.280 0.000 1.331 9 G CA -0.388 44.318 45.100 -0.657 0.000 0.891 9 G HN 0.595 nan 8.290 nan 0.000 0.539 10 P HA 0.036 nan 4.420 nan 0.000 0.216 10 P C 0.840 178.145 177.300 0.008 0.000 1.153 10 P CA 1.782 64.845 63.100 -0.061 0.000 0.858 10 P CB 0.029 31.711 31.700 -0.029 0.000 0.789 11 D N -1.000 119.436 120.400 0.061 0.000 2.395 11 D HA 0.147 4.783 4.640 -0.006 0.000 0.226 11 D C 1.196 177.662 176.300 0.278 0.000 1.146 11 D CA 0.153 54.263 54.000 0.182 0.000 0.830 11 D CB -0.168 40.757 40.800 0.208 0.000 0.958 11 D HN 0.096 nan 8.370 nan 0.000 0.501 12 G N 1.253 110.114 108.800 0.103 0.000 2.683 12 G HA2 -0.011 3.946 3.960 -0.006 0.000 0.260 12 G HA3 -0.011 3.946 3.960 -0.006 0.000 0.260 12 G C 1.166 175.865 174.900 -0.334 0.000 1.238 12 G CA -0.326 44.784 45.100 0.017 0.000 0.934 12 G HN 0.153 nan 8.290 nan 0.000 0.534 13 E N -0.466 119.242 120.200 -0.820 0.000 2.171 13 E HA -0.218 4.128 4.350 -0.006 0.000 0.197 13 E C 1.422 177.512 176.600 -0.850 0.000 0.997 13 E CA 1.426 56.807 56.400 -1.698 0.000 0.810 13 E CB -0.178 28.678 29.700 -1.408 0.000 0.738 13 E HN 0.331 nan 8.360 nan 0.000 0.467 14 N N 0.179 118.624 118.700 -0.426 0.000 2.512 14 N HA 0.013 4.749 4.740 -0.006 0.000 0.183 14 N C 0.725 176.165 175.510 -0.118 0.000 1.073 14 N CA 0.759 53.676 53.050 -0.223 0.000 0.911 14 N CB 0.357 38.755 38.487 -0.148 0.000 0.964 14 N HN 0.110 nan 8.380 nan 0.000 0.447 15 S N -1.032 114.615 115.700 -0.088 0.000 2.559 15 S HA 0.095 4.561 4.470 -0.006 0.000 0.226 15 S C 0.900 175.635 174.600 0.226 0.000 1.000 15 S CA -0.596 57.640 58.200 0.060 0.000 0.948 15 S CB 0.191 63.436 63.200 0.075 0.000 0.870 15 S HN 0.355 nan 8.310 nan 0.000 0.497 16 W N 2.937 124.252 121.300 0.026 0.000 2.321 16 W HA -0.139 4.517 4.660 -0.007 0.000 0.306 16 W C 2.676 179.258 176.519 0.105 0.000 1.217 16 W CA 1.079 58.456 57.345 0.054 0.000 1.257 16 W CB -1.585 27.815 29.460 -0.101 0.000 1.145 16 W HN 0.469 nan 8.180 nan 0.000 0.509 17 S N 0.120 115.983 115.700 0.271 0.000 2.465 17 S HA -0.195 4.271 4.470 -0.006 0.000 0.241 17 S C 1.634 176.301 174.600 0.113 0.000 1.000 17 S CA 1.362 59.662 58.200 0.167 0.000 0.964 17 S CB -0.472 62.788 63.200 0.100 0.000 0.763 17 S HN 0.347 nan 8.310 nan 0.000 0.512 18 K N 1.338 121.805 120.400 0.111 0.000 2.026 18 K HA -0.014 4.303 4.320 -0.006 0.000 0.208 18 K C 2.146 178.748 176.600 0.003 0.000 1.048 18 K CA 1.522 57.842 56.287 0.055 0.000 0.929 18 K CB -0.123 32.413 32.500 0.060 0.000 0.713 18 K HN 0.437 nan 8.250 nan 0.000 0.439 19 K N -0.697 119.694 120.400 -0.015 0.000 2.348 19 K HA 0.065 4.382 4.320 -0.006 0.000 0.194 19 K C -0.198 176.110 176.600 -0.488 0.000 1.052 19 K CA 0.307 56.438 56.287 -0.260 0.000 1.004 19 K CB 0.552 32.839 32.500 -0.355 0.000 0.873 19 K HN 0.049 nan 8.250 nan 0.000 0.523 20 Y N 0.521 120.810 120.300 -0.018 0.000 2.805 20 Y HA 0.228 4.773 4.550 -0.007 0.000 0.339 20 Y C -2.153 173.737 175.900 -0.016 0.000 1.012 20 Y CA -2.563 55.505 58.100 -0.053 0.000 1.262 20 Y CB 1.236 39.608 38.460 -0.145 0.000 1.100 20 Y HN -0.052 nan 8.280 nan 0.000 0.559 21 P HA -0.225 nan 4.420 nan 0.000 0.216 21 P C 1.504 178.846 177.300 0.070 0.000 1.154 21 P CA 1.933 65.067 63.100 0.057 0.000 0.865 21 P CB 0.380 32.094 31.700 0.024 0.000 0.789 22 S N -1.663 114.081 115.700 0.073 0.000 2.442 22 S HA -0.156 4.310 4.470 -0.006 0.000 0.236 22 S C 1.805 176.451 174.600 0.076 0.000 1.007 22 S CA 1.092 59.330 58.200 0.063 0.000 0.965 22 S CB -1.293 61.936 63.200 0.048 0.000 0.773 22 S HN 0.279 nan 8.310 nan 0.000 0.504 23 c N 0.949 119.610 118.600 0.101 0.000 2.437 23 c HA 0.087 4.653 4.570 -0.006 0.000 0.283 23 c C 2.308 176.463 174.090 0.108 0.000 1.424 23 c CA 0.471 56.878 56.329 0.130 0.000 1.782 23 c CB -1.484 41.159 42.510 0.221 0.000 1.833 23 c HN 0.688 nan 8.230 nan 0.000 0.532 24 G N -0.562 108.290 108.800 0.086 0.000 3.453 24 G HA2 0.470 4.426 3.960 -0.006 0.000 0.263 24 G HA3 0.470 4.426 3.960 -0.006 0.000 0.263 24 G C 0.686 175.617 174.900 0.052 0.000 1.060 24 G CA 0.703 45.840 45.100 0.061 0.000 0.793 24 G HN 0.554 nan 8.290 nan 0.000 0.532 25 G N -0.003 108.832 108.800 0.059 0.000 2.695 25 G HA2 0.563 4.519 3.960 -0.006 0.000 0.213 25 G HA3 0.563 4.519 3.960 -0.006 0.000 0.213 25 G C 0.039 174.975 174.900 0.060 0.000 1.406 25 G CA -0.846 44.286 45.100 0.053 0.000 1.049 25 G HN 0.208 nan 8.290 nan 0.000 0.573 26 L N -0.316 120.944 121.223 0.062 0.000 2.468 26 L HA 0.356 4.693 4.340 -0.006 0.000 0.254 26 L C 0.597 177.530 176.870 0.104 0.000 1.171 26 L CA -0.613 54.270 54.840 0.072 0.000 0.809 26 L CB 0.558 42.653 42.059 0.060 0.000 1.155 26 L HN 0.446 nan 8.230 nan 0.000 0.473 27 L N -0.083 121.218 121.223 0.130 0.000 3.742 27 L HA -0.228 4.108 4.340 -0.006 0.000 0.431 27 L C -0.174 176.831 176.870 0.224 0.000 1.220 27 L CA 0.020 54.979 54.840 0.198 0.000 0.863 27 L CB -1.608 40.562 42.059 0.186 0.000 1.751 27 L HN 0.685 nan 8.230 nan 0.000 0.922 28 Q N 0.204 120.119 119.800 0.191 0.000 2.340 28 Q HA 0.545 4.881 4.340 -0.006 0.000 0.249 28 Q C 0.360 176.471 176.000 0.186 0.000 0.957 28 Q CA 0.153 56.059 55.803 0.171 0.000 0.882 28 Q CB 1.835 30.643 28.738 0.117 0.000 1.235 28 Q HN 0.320 nan 8.270 nan 0.000 0.439 29 S N 2.265 118.055 115.700 0.150 0.000 2.638 29 S HA 0.682 5.149 4.470 -0.006 0.000 0.302 29 S C -2.348 172.216 174.600 -0.060 0.000 1.096 29 S CA -1.141 57.077 58.200 0.030 0.000 0.953 29 S CB 2.105 65.317 63.200 0.019 0.000 1.107 29 S HN 0.457 nan 8.310 nan 0.000 0.503 30 P HA 0.576 nan 4.420 nan 0.000 0.282 30 P C -0.970 176.090 177.300 -0.399 0.000 1.287 30 P CA -0.579 62.149 63.100 -0.620 0.000 0.792 30 P CB 0.507 31.668 31.700 -0.899 0.000 1.163 31 I N -4.513 115.771 120.570 -0.476 0.000 3.191 31 I HA 0.569 4.736 4.170 -0.006 0.000 0.313 31 I C -1.135 174.794 176.117 -0.314 0.000 1.193 31 I CA -1.298 59.779 61.300 -0.373 0.000 0.968 31 I CB 2.187 39.804 38.000 -0.637 0.000 1.262 31 I HN 0.078 nan 8.210 nan 0.000 0.456 32 D N 2.700 122.962 120.400 -0.229 0.000 2.225 32 D HA 0.477 5.113 4.640 -0.006 0.000 0.248 32 D C -0.986 175.216 176.300 -0.163 0.000 1.096 32 D CA -0.242 53.675 54.000 -0.139 0.000 0.863 32 D CB 1.240 42.026 40.800 -0.023 0.000 1.156 32 D HN 0.554 nan 8.370 nan 0.000 0.450 33 L N 5.810 126.913 121.223 -0.200 0.000 2.270 33 L HA 0.368 4.704 4.340 -0.006 0.000 0.286 33 L C -0.115 176.722 176.870 -0.054 0.000 1.059 33 L CA -0.725 53.943 54.840 -0.287 0.000 0.839 33 L CB 0.315 42.024 42.059 -0.584 0.000 1.221 33 L HN 0.482 nan 8.230 nan 0.000 0.431 34 H N 0.529 119.549 119.070 -0.085 0.000 2.821 34 H HA 0.270 4.821 4.556 -0.008 0.000 0.373 34 H C 0.681 176.015 175.328 0.010 0.000 1.165 34 H CA -0.329 55.710 56.048 -0.016 0.000 1.154 34 H CB 1.386 31.134 29.762 -0.025 0.000 1.765 34 H HN 0.461 nan 8.280 nan 0.000 0.549 35 S N 1.936 117.700 115.700 0.107 0.000 2.390 35 S HA -0.370 4.097 4.470 -0.006 0.000 0.234 35 S C 0.821 175.417 174.600 -0.007 0.000 1.063 35 S CA 2.218 60.448 58.200 0.051 0.000 1.108 35 S CB -0.845 62.404 63.200 0.082 0.000 0.975 35 S HN 0.735 nan 8.310 nan 0.000 0.442 36 D N 2.167 122.596 120.400 0.048 0.000 2.190 36 D HA -0.079 4.558 4.640 -0.006 0.000 0.200 36 D C 1.450 177.700 176.300 -0.083 0.000 0.992 36 D CA 1.577 55.590 54.000 0.021 0.000 0.854 36 D CB -0.458 40.428 40.800 0.144 0.000 0.936 36 D HN 0.822 nan 8.370 nan 0.000 0.462 37 I N -2.434 117.994 120.570 -0.237 0.000 3.927 37 I HA 0.267 4.433 4.170 -0.006 0.000 0.332 37 I C -0.530 175.486 176.117 -0.168 0.000 1.485 37 I CA -0.352 60.847 61.300 -0.169 0.000 1.131 37 I CB -0.048 37.889 38.000 -0.104 0.000 1.092 37 I HN -0.204 nan 8.210 nan 0.000 0.410 38 L N 1.495 122.621 121.223 -0.162 0.000 2.325 38 L HA 0.761 5.098 4.340 -0.006 0.000 0.278 38 L C -0.481 176.297 176.870 -0.154 0.000 1.023 38 L CA -0.585 54.169 54.840 -0.145 0.000 0.811 38 L CB 1.689 43.712 42.059 -0.060 0.000 1.249 38 L HN 0.177 nan 8.230 nan 0.000 0.431 39 Q N 2.027 121.699 119.800 -0.213 0.000 2.268 39 Q HA 0.261 4.597 4.340 -0.006 0.000 0.266 39 Q C -1.415 174.580 176.000 -0.007 0.000 1.006 39 Q CA -0.616 55.112 55.803 -0.125 0.000 0.824 39 Q CB 1.533 30.152 28.738 -0.199 0.000 1.306 39 Q HN 0.371 nan 8.270 nan 0.000 0.424 40 Y N 2.853 123.097 120.300 -0.094 0.000 2.442 40 Y HA 0.416 4.962 4.550 -0.006 0.000 0.330 40 Y C -0.732 175.179 175.900 0.019 0.000 1.129 40 Y CA 0.156 58.192 58.100 -0.107 0.000 1.365 40 Y CB 0.883 39.273 38.460 -0.118 0.000 1.233 40 Y HN 0.635 nan 8.280 nan 0.000 0.529 41 D N 5.047 125.097 120.400 -0.583 0.000 2.420 41 D HA 0.333 4.970 4.640 -0.006 0.000 0.255 41 D C 0.384 176.199 176.300 -0.808 0.000 1.185 41 D CA 0.007 53.689 54.000 -0.531 0.000 0.904 41 D CB 1.165 41.834 40.800 -0.217 0.000 1.102 41 D HN 0.749 nan 8.370 nan 0.000 0.534 42 A N 2.528 124.764 122.820 -0.973 0.000 2.186 42 A HA -0.138 4.179 4.320 -0.006 0.000 0.219 42 A C 1.894 179.328 177.584 -0.250 0.000 1.159 42 A CA 1.736 53.427 52.037 -0.576 0.000 0.680 42 A CB -0.342 18.510 19.000 -0.248 0.000 0.787 42 A HN 0.534 nan 8.150 nan 0.000 0.467 43 S N -0.782 114.780 115.700 -0.231 0.000 2.527 43 S HA 0.200 4.667 4.470 -0.006 0.000 0.222 43 S C 0.554 175.101 174.600 -0.087 0.000 0.985 43 S CA -0.195 57.927 58.200 -0.130 0.000 0.921 43 S CB -0.514 62.612 63.200 -0.124 0.000 0.772 43 S HN 0.385 nan 8.310 nan 0.000 0.529 44 L N 4.065 125.223 121.223 -0.108 0.000 2.454 44 L HA 0.223 4.559 4.340 -0.006 0.000 0.284 44 L C 0.792 177.686 176.870 0.039 0.000 1.139 44 L CA -0.437 54.400 54.840 -0.006 0.000 0.911 44 L CB -0.265 41.758 42.059 -0.060 0.000 1.262 44 L HN 0.345 nan 8.230 nan 0.000 0.453 45 T N 0.923 115.528 114.554 0.086 0.000 2.874 45 T HA 0.453 4.799 4.350 -0.006 0.000 0.281 45 T C -2.294 172.510 174.700 0.172 0.000 0.994 45 T CA -1.845 60.306 62.100 0.085 0.000 1.015 45 T CB 0.904 69.792 68.868 0.033 0.000 1.028 45 T HN 0.181 nan 8.240 nan 0.000 0.523 46 P HA 0.274 nan 4.420 nan 0.000 0.268 46 P C -0.481 176.804 177.300 -0.025 0.000 1.205 46 P CA -0.345 62.831 63.100 0.128 0.000 0.771 46 P CB 0.323 32.058 31.700 0.058 0.000 0.858 47 L N 2.486 123.636 121.223 -0.121 0.000 2.418 47 L HA 0.291 4.627 4.340 -0.006 0.000 0.265 47 L C 0.849 177.260 176.870 -0.765 0.000 1.143 47 L CA -0.203 54.394 54.840 -0.406 0.000 0.809 47 L CB 0.478 42.269 42.059 -0.447 0.000 1.124 47 L HN 0.336 nan 8.230 nan 0.000 0.456 48 E N 1.611 121.361 120.200 -0.750 0.000 2.176 48 E HA 0.439 4.785 4.350 -0.006 0.000 0.267 48 E C -1.375 174.685 176.600 -0.901 0.000 0.893 48 E CA -0.431 55.526 56.400 -0.738 0.000 0.761 48 E CB 1.719 31.204 29.700 -0.358 0.000 1.133 48 E HN 0.220 nan 8.360 nan 0.000 0.409 49 F N -0.242 119.476 119.950 -0.387 0.000 2.450 49 F HA 0.368 4.891 4.527 -0.007 0.000 0.328 49 F C 1.772 177.274 175.800 -0.497 0.000 1.068 49 F CA -0.817 56.752 58.000 -0.720 0.000 1.007 49 F CB 0.910 39.132 39.000 -1.297 0.000 1.251 49 F HN 0.678 nan 8.300 nan 0.000 0.492 50 G N 0.146 108.997 108.800 0.085 0.000 2.437 50 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.343 50 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.343 50 G C 0.758 175.749 174.900 0.152 0.000 0.890 50 G CA 1.110 46.290 45.100 0.135 0.000 0.750 50 G HN 0.657 nan 8.290 nan 0.000 0.510 51 Y N -0.376 119.890 120.300 -0.058 0.000 2.439 51 Y HA 0.070 4.616 4.550 -0.007 0.000 0.292 51 Y C 1.807 177.604 175.900 -0.172 0.000 1.130 51 Y CA 0.483 58.514 58.100 -0.113 0.000 1.254 51 Y CB 0.006 38.419 38.460 -0.079 0.000 1.000 51 Y HN 0.324 nan 8.280 nan 0.000 0.554 52 N N 1.524 120.247 118.700 0.039 0.000 2.739 52 N HA 0.103 4.840 4.740 -0.006 0.000 0.266 52 N C -0.213 175.265 175.510 -0.053 0.000 1.168 52 N CA 0.142 53.179 53.050 -0.021 0.000 1.055 52 N CB -0.437 38.063 38.487 0.022 0.000 1.393 52 N HN 0.138 nan 8.380 nan 0.000 0.514 53 L N 1.931 123.050 121.223 -0.173 0.000 2.341 53 L HA 0.051 4.387 4.340 -0.006 0.000 0.185 53 L C 1.495 178.377 176.870 0.020 0.000 1.091 53 L CA -0.256 54.492 54.840 -0.154 0.000 0.899 53 L CB -0.158 41.581 42.059 -0.533 0.000 1.357 53 L HN 0.560 nan 8.230 nan 0.000 0.535 54 N N -1.274 117.484 118.700 0.097 0.000 2.539 54 N HA -0.250 4.487 4.740 -0.006 0.000 0.239 54 N C -0.661 174.868 175.510 0.032 0.000 1.250 54 N CA 1.187 54.270 53.050 0.055 0.000 0.833 54 N CB -0.633 37.878 38.487 0.039 0.000 1.216 54 N HN 0.390 nan 8.380 nan 0.000 0.588 55 K N 0.455 120.893 120.400 0.063 0.000 2.267 55 K HA 0.349 4.666 4.320 -0.006 0.000 0.246 55 K C -0.499 176.033 176.600 -0.114 0.000 0.954 55 K CA -0.728 55.517 56.287 -0.069 0.000 0.824 55 K CB 1.457 33.903 32.500 -0.092 0.000 1.167 55 K HN -0.080 nan 8.250 nan 0.000 0.431 56 Q N 1.757 121.374 119.800 -0.305 0.000 2.309 56 Q HA 0.434 4.770 4.340 -0.006 0.000 0.264 56 Q C -1.040 174.679 176.000 -0.469 0.000 1.008 56 Q CA -0.418 55.301 55.803 -0.141 0.000 0.853 56 Q CB 1.337 30.105 28.738 0.049 0.000 1.314 56 Q HN 0.397 nan 8.270 nan 0.000 0.448 57 F N 1.105 121.121 119.950 0.111 0.000 2.507 57 F HA 0.326 4.850 4.527 -0.006 0.000 0.325 57 F C 0.031 175.807 175.800 -0.041 0.000 1.116 57 F CA -1.081 56.940 58.000 0.035 0.000 0.930 57 F CB 1.175 40.167 39.000 -0.014 0.000 1.146 57 F HN 0.309 nan 8.300 nan 0.000 0.447 58 L N 4.464 125.690 121.223 0.005 0.000 2.418 58 L HA 0.363 4.700 4.340 -0.006 0.000 0.274 58 L C -0.872 175.938 176.870 -0.100 0.000 1.135 58 L CA -0.092 54.629 54.840 -0.197 0.000 0.870 58 L CB 0.281 42.219 42.059 -0.201 0.000 1.154 58 L HN 0.571 nan 8.230 nan 0.000 0.462 59 L N 5.411 126.541 121.223 -0.155 0.000 2.307 59 L HA 0.664 5.000 4.340 -0.006 0.000 0.284 59 L C -0.434 176.407 176.870 -0.048 0.000 1.023 59 L CA 0.393 55.202 54.840 -0.052 0.000 0.810 59 L CB 1.625 43.660 42.059 -0.040 0.000 1.231 59 L HN 0.722 nan 8.230 nan 0.000 0.423 60 T N 3.427 117.989 114.554 0.013 0.000 2.909 60 T HA 0.353 4.700 4.350 -0.006 0.000 0.299 60 T C -0.956 173.783 174.700 0.065 0.000 1.073 60 T CA -0.658 61.457 62.100 0.024 0.000 0.999 60 T CB 1.389 70.266 68.868 0.015 0.000 1.098 60 T HN 0.520 nan 8.240 nan 0.000 0.477 61 N N 2.541 121.279 118.700 0.064 0.000 2.485 61 N HA 0.116 4.852 4.740 -0.006 0.000 0.243 61 N C 0.258 175.788 175.510 0.034 0.000 0.987 61 N CA -0.593 52.499 53.050 0.070 0.000 0.940 61 N CB 0.591 39.120 38.487 0.070 0.000 1.122 61 N HN 0.629 nan 8.380 nan 0.000 0.509 62 N N 3.138 121.854 118.700 0.026 0.000 2.268 62 N HA 0.138 4.875 4.740 -0.006 0.000 0.204 62 N C 1.020 176.433 175.510 -0.162 0.000 1.124 62 N CA 0.349 53.391 53.050 -0.013 0.000 0.838 62 N CB -0.077 38.442 38.487 0.053 0.000 0.994 62 N HN 0.665 nan 8.380 nan 0.000 0.489 63 G N -0.239 108.443 108.800 -0.196 0.000 2.199 63 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.254 63 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.254 63 G C 0.584 175.144 174.900 -0.566 0.000 0.982 63 G CA 0.573 45.433 45.100 -0.399 0.000 0.632 63 G HN 0.557 nan 8.290 nan 0.000 0.529 64 H N -1.010 118.007 119.070 -0.088 0.000 3.266 64 H HA 0.491 5.043 4.556 -0.005 0.000 0.246 64 H C 1.040 176.374 175.328 0.010 0.000 0.998 64 H CA 1.153 57.165 56.048 -0.059 0.000 1.152 64 H CB 1.231 30.936 29.762 -0.094 0.000 1.466 64 H HN 0.561 nan 8.280 nan 0.000 0.481 65 S N -0.236 115.547 115.700 0.138 0.000 2.669 65 S HA 0.331 4.798 4.470 -0.006 0.000 0.266 65 S C -1.805 172.950 174.600 0.258 0.000 1.149 65 S CA -0.402 57.896 58.200 0.163 0.000 0.842 65 S CB 1.184 64.437 63.200 0.088 0.000 1.160 65 S HN -0.034 nan 8.310 nan 0.000 0.487 66 V N 2.568 122.704 119.914 0.371 0.000 2.398 66 V HA 0.762 4.878 4.120 -0.006 0.000 0.286 66 V C -0.528 175.718 176.094 0.252 0.000 1.026 66 V CA -0.261 62.199 62.300 0.267 0.000 0.868 66 V CB 0.971 32.942 31.823 0.247 0.000 0.982 66 V HN 0.841 nan 8.190 nan 0.000 0.443 67 K N 5.600 126.110 120.400 0.182 0.000 2.259 67 K HA 0.640 4.956 4.320 -0.006 0.000 0.252 67 K C -1.836 174.835 176.600 0.117 0.000 0.936 67 K CA -0.904 55.488 56.287 0.176 0.000 0.810 67 K CB 1.964 34.552 32.500 0.145 0.000 1.143 67 K HN 0.636 nan 8.250 nan 0.000 0.427 68 L N 3.907 125.193 121.223 0.106 0.000 2.325 68 L HA 0.428 4.764 4.340 -0.006 0.000 0.281 68 L C -1.161 175.741 176.870 0.053 0.000 1.004 68 L CA -0.396 54.483 54.840 0.065 0.000 0.823 68 L CB 1.330 43.414 42.059 0.042 0.000 1.236 68 L HN 0.617 nan 8.230 nan 0.000 0.415 69 N N 5.245 123.987 118.700 0.070 0.000 2.513 69 N HA 0.425 5.162 4.740 -0.006 0.000 0.268 69 N C -0.910 174.665 175.510 0.108 0.000 1.180 69 N CA 0.084 53.183 53.050 0.083 0.000 0.948 69 N CB 1.024 39.563 38.487 0.087 0.000 1.083 69 N HN 0.557 nan 8.380 nan 0.000 0.455 70 L N 2.777 124.028 121.223 0.046 0.000 2.341 70 L HA 0.586 4.922 4.340 -0.006 0.000 0.267 70 L C -2.091 174.823 176.870 0.072 0.000 1.009 70 L CA -1.880 52.944 54.840 -0.028 0.000 0.819 70 L CB 2.311 44.250 42.059 -0.200 0.000 1.323 70 L HN 0.323 nan 8.230 nan 0.000 0.425 71 P HA 0.114 nan 4.420 nan 0.000 0.282 71 P C 0.161 177.518 177.300 0.095 0.000 1.249 71 P CA -0.517 62.674 63.100 0.151 0.000 0.806 71 P CB 1.518 33.363 31.700 0.242 0.000 0.984 72 S N 0.301 116.077 115.700 0.127 0.000 2.555 72 S HA -0.132 4.334 4.470 -0.006 0.000 0.230 72 S C 1.017 175.672 174.600 0.092 0.000 0.978 72 S CA 0.870 59.145 58.200 0.124 0.000 0.934 72 S CB -0.990 62.318 63.200 0.180 0.000 0.766 72 S HN 0.541 nan 8.310 nan 0.000 0.533 73 D N 1.771 122.236 120.400 0.108 0.000 2.347 73 D HA 0.027 4.663 4.640 -0.006 0.000 0.215 73 D C 1.065 177.515 176.300 0.250 0.000 0.976 73 D CA 0.249 54.329 54.000 0.134 0.000 0.884 73 D CB -0.490 40.379 40.800 0.115 0.000 0.915 73 D HN 0.731 nan 8.370 nan 0.000 0.526 79 I N 1.441 122.148 120.570 0.229 0.000 2.359 79 I HA 0.255 4.421 4.170 -0.006 0.000 0.294 79 I C 0.155 176.281 176.117 0.014 0.000 0.987 79 I CA -0.373 60.929 61.300 0.004 0.000 1.225 79 I CB 1.749 39.673 38.000 -0.126 0.000 1.366 79 I HN 0.422 nan 8.210 nan 0.000 0.466 80 Q N 4.724 124.451 119.800 -0.121 0.000 2.337 80 Q HA 0.713 5.049 4.340 -0.006 0.000 0.266 80 Q C -0.468 175.455 176.000 -0.128 0.000 1.023 80 Q CA -0.446 55.318 55.803 -0.065 0.000 0.829 80 Q CB 2.247 30.940 28.738 -0.075 0.000 1.306 80 Q HN 0.916 nan 8.270 nan 0.000 0.449 85 Q N 0.248 120.092 119.800 0.073 0.000 2.181 85 Q HA -0.037 4.299 4.340 -0.006 0.000 0.205 85 Q C -0.013 176.003 176.000 0.026 0.000 0.980 85 Q CA 1.511 57.340 55.803 0.044 0.000 0.862 85 Q CB 0.270 29.034 28.738 0.045 0.000 0.905 85 Q HN 0.585 nan 8.270 nan 0.000 0.429 86 S N -0.972 114.761 115.700 0.056 0.000 2.632 86 S HA 0.440 4.907 4.470 -0.006 0.000 0.289 86 S C -1.146 173.402 174.600 -0.086 0.000 1.115 86 S CA -0.951 57.196 58.200 -0.087 0.000 0.889 86 S CB 1.859 64.910 63.200 -0.249 0.000 1.116 86 S HN 0.331 nan 8.310 nan 0.000 0.486 87 R N 0.740 121.140 120.500 -0.168 0.000 2.390 87 R HA 0.323 4.660 4.340 -0.006 0.000 0.291 87 R C -1.741 174.405 176.300 -0.256 0.000 1.070 87 R CA -0.000 56.043 56.100 -0.096 0.000 1.014 87 R CB 0.258 30.490 30.300 -0.113 0.000 1.007 87 R HN 0.655 nan 8.270 nan 0.000 0.466 88 Y N 1.755 122.028 120.300 -0.045 0.000 2.328 88 Y HA 0.284 4.830 4.550 -0.007 0.000 0.336 88 Y C -0.197 175.703 175.900 -0.000 0.000 0.960 88 Y CA -0.408 57.650 58.100 -0.070 0.000 1.134 88 Y CB 2.417 40.841 38.460 -0.060 0.000 1.166 88 Y HN 0.563 nan 8.280 nan 0.000 0.464 89 S N 2.105 117.726 115.700 -0.130 0.000 2.565 89 S HA 0.745 5.211 4.470 -0.006 0.000 0.290 89 S C -0.028 174.558 174.600 -0.024 0.000 1.150 89 S CA -0.897 57.249 58.200 -0.089 0.000 1.058 89 S CB 1.246 64.228 63.200 -0.365 0.000 1.032 89 S HN 0.775 nan 8.310 nan 0.000 0.510 90 A N 1.329 124.168 122.820 0.030 0.000 2.425 90 A HA 0.503 4.819 4.320 -0.006 0.000 0.242 90 A C 1.084 178.663 177.584 -0.008 0.000 1.077 90 A CA 0.083 51.962 52.037 -0.265 0.000 0.781 90 A CB 0.277 19.023 19.000 -0.424 0.000 1.020 90 A HN 0.831 nan 8.150 nan 0.000 0.494 91 T N -0.977 113.565 114.554 -0.021 0.000 3.105 91 T HA 0.341 4.687 4.350 -0.006 0.000 0.257 91 T C -0.042 174.674 174.700 0.027 0.000 0.949 91 T CA 1.165 63.320 62.100 0.093 0.000 0.959 91 T CB -0.093 68.879 68.868 0.174 0.000 1.205 91 T HN 1.094 nan 8.240 nan 0.000 0.496 92 Q N 0.917 120.710 119.800 -0.012 0.000 2.776 92 Q HA 0.606 4.942 4.340 -0.006 0.000 0.289 92 Q C -1.944 174.079 176.000 0.039 0.000 0.912 92 Q CA -1.215 54.604 55.803 0.026 0.000 0.789 92 Q CB 0.921 29.717 28.738 0.097 0.000 1.498 92 Q HN 0.314 nan 8.270 nan 0.000 0.408 93 L N -1.885 119.377 121.223 0.066 0.000 2.371 93 L HA 0.971 5.307 4.340 -0.006 0.000 0.262 93 L C -0.674 176.302 176.870 0.177 0.000 1.006 93 L CA -0.441 54.436 54.840 0.061 0.000 0.818 93 L CB 2.204 44.239 42.059 -0.038 0.000 1.354 93 L HN 0.972 nan 8.230 nan 0.000 0.415 94 H N -0.042 119.116 119.070 0.147 0.000 2.918 94 H HA 0.793 5.345 4.556 -0.007 0.000 0.303 94 H C -1.840 173.568 175.328 0.133 0.000 1.380 94 H CA -0.952 55.181 56.048 0.142 0.000 1.134 94 H CB 1.380 31.213 29.762 0.119 0.000 1.842 94 H HN 0.652 nan 8.280 nan 0.000 0.533 95 L N 0.310 121.669 121.223 0.227 0.000 2.283 95 L HA 0.492 4.828 4.340 -0.006 0.000 0.259 95 L C -0.505 176.336 176.870 -0.050 0.000 1.027 95 L CA -0.732 54.224 54.840 0.194 0.000 0.828 95 L CB 2.128 44.474 42.059 0.480 0.000 1.380 95 L HN 0.597 nan 8.230 nan 0.000 0.425 96 H N -0.385 118.859 119.070 0.289 0.000 2.771 96 H HA 0.512 5.065 4.556 -0.005 0.000 0.361 96 H C -1.607 173.858 175.328 0.228 0.000 1.108 96 H CA -0.701 55.378 56.048 0.052 0.000 1.201 96 H CB 2.093 31.893 29.762 0.063 0.000 1.681 96 H HN 0.711 nan 8.280 nan 0.000 0.534 97 W N 1.265 122.663 121.300 0.163 0.000 2.961 97 W HA 0.661 5.318 4.660 -0.005 0.000 0.368 97 W C -0.287 176.290 176.519 0.097 0.000 1.213 97 W CA -0.954 56.425 57.345 0.058 0.000 1.173 97 W CB 0.245 29.699 29.460 -0.011 0.000 1.487 97 W HN 0.649 nan 8.180 nan 0.000 0.585 98 G N 0.673 109.639 108.800 0.275 0.000 3.387 98 G HA2 0.494 4.451 3.960 -0.006 0.000 0.195 98 G HA3 0.494 4.451 3.960 -0.006 0.000 0.195 98 G C -0.926 174.108 174.900 0.224 0.000 1.853 98 G CA -0.034 45.185 45.100 0.199 0.000 0.879 98 G HN 0.954 nan 8.290 nan 0.000 0.651 99 N N -1.732 117.027 118.700 0.100 0.000 2.825 99 N HA 0.409 5.145 4.740 -0.006 0.000 0.253 99 N C -2.648 172.851 175.510 -0.018 0.000 1.426 99 N CA -1.207 51.876 53.050 0.054 0.000 0.851 99 N CB 2.171 40.671 38.487 0.023 0.000 1.470 99 N HN -0.016 nan 8.380 nan 0.000 0.517 100 P HA -0.116 nan 4.420 nan 0.000 0.216 100 P C -0.096 177.173 177.300 -0.051 0.000 1.150 100 P CA 1.212 64.276 63.100 -0.059 0.000 0.843 100 P CB 0.006 31.673 31.700 -0.056 0.000 0.787 101 N N -0.524 118.156 118.700 -0.034 0.000 2.413 101 N HA 0.080 4.816 4.740 -0.006 0.000 0.207 101 N C -1.841 173.665 175.510 -0.005 0.000 1.206 101 N CA 0.218 53.256 53.050 -0.020 0.000 0.832 101 N CB -0.326 38.152 38.487 -0.015 0.000 1.037 101 N HN 0.380 nan 8.380 nan 0.000 0.467 102 P HA 0.168 nan 4.420 nan 0.000 0.461 102 P C -1.392 175.440 177.300 -0.781 0.000 0.995 102 P CA -0.086 62.742 63.100 -0.452 0.000 1.388 102 P CB 0.070 31.536 31.700 -0.389 0.000 2.566 103 H N 0.398 119.395 119.070 -0.123 0.000 2.490 103 H HA 0.383 4.935 4.556 -0.006 0.000 0.230 103 H C 0.790 175.828 175.328 -0.484 0.000 1.417 103 H CA -0.351 55.577 56.048 -0.199 0.000 1.449 103 H CB 1.102 30.752 29.762 -0.186 0.000 1.649 103 H HN 0.277 nan 8.280 nan 0.000 0.519 104 G N 1.359 109.963 108.800 -0.327 0.000 3.805 104 G HA2 0.040 3.997 3.960 -0.006 0.000 0.290 104 G HA3 0.040 3.997 3.960 -0.006 0.000 0.290 104 G C 0.594 175.240 174.900 -0.425 0.000 1.077 104 G CA -0.221 44.447 45.100 -0.719 0.000 0.852 104 G HN 0.385 nan 8.290 nan 0.000 0.531 105 S N -0.834 114.821 115.700 -0.074 0.000 2.600 105 S HA 0.260 4.726 4.470 -0.006 0.000 0.265 105 S C 0.817 175.459 174.600 0.070 0.000 1.325 105 S CA -0.218 58.047 58.200 0.108 0.000 1.002 105 S CB 1.883 65.232 63.200 0.249 0.000 0.921 105 S HN 0.315 nan 8.310 nan 0.000 0.554 106 E N 0.550 120.796 120.200 0.077 0.000 2.057 106 E HA 0.019 4.366 4.350 -0.006 0.000 0.190 106 E C -0.066 176.443 176.600 -0.152 0.000 0.969 106 E CA 0.572 56.975 56.400 0.005 0.000 0.812 106 E CB -0.184 29.469 29.700 -0.078 0.000 0.777 106 E HN 0.761 nan 8.360 nan 0.000 0.455 107 H N 0.630 119.659 119.070 -0.070 0.000 2.629 107 H HA 0.137 4.689 4.556 -0.007 0.000 0.357 107 H C 0.066 175.301 175.328 -0.155 0.000 1.121 107 H CA 0.390 56.337 56.048 -0.168 0.000 1.406 107 H CB 0.992 30.631 29.762 -0.204 0.000 1.456 107 H HN 0.018 nan 8.280 nan 0.000 0.579 108 T N -0.739 113.750 114.554 -0.109 0.000 2.916 108 T HA 0.637 4.984 4.350 -0.006 0.000 0.292 108 T C -0.826 173.848 174.700 -0.044 0.000 1.055 108 T CA -0.991 61.039 62.100 -0.117 0.000 1.009 108 T CB 1.279 69.949 68.868 -0.331 0.000 1.118 108 T HN 0.274 nan 8.240 nan 0.000 0.497 109 V N 2.009 121.967 119.914 0.073 0.000 2.407 109 V HA 0.488 4.605 4.120 -0.006 0.000 0.291 109 V C 0.279 176.413 176.094 0.067 0.000 1.018 109 V CA -0.702 61.649 62.300 0.085 0.000 0.842 109 V CB 0.979 32.955 31.823 0.254 0.000 0.996 109 V HN 1.225 nan 8.190 nan 0.000 0.426 110 S N 3.971 119.709 115.700 0.064 0.000 3.614 110 S HA -0.206 4.261 4.470 -0.006 0.000 0.360 110 S C 1.460 176.046 174.600 -0.025 0.000 1.023 110 S CA 1.411 59.639 58.200 0.047 0.000 1.114 110 S CB -1.291 61.945 63.200 0.061 0.000 0.907 110 S HN 2.215 nan 8.310 nan 0.000 0.470 111 G N -0.700 108.066 108.800 -0.057 0.000 2.184 111 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.264 111 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.264 111 G C -0.224 174.612 174.900 -0.107 0.000 0.975 111 G CA 0.560 45.602 45.100 -0.096 0.000 0.642 111 G HN 0.624 nan 8.290 nan 0.000 0.536 112 Q N 0.738 120.479 119.800 -0.098 0.000 2.257 112 Q HA 0.442 4.778 4.340 -0.006 0.000 0.255 112 Q C 0.102 176.024 176.000 -0.130 0.000 0.920 112 Q CA -0.455 55.269 55.803 -0.132 0.000 0.927 112 Q CB 1.015 29.644 28.738 -0.182 0.000 1.229 112 Q HN 0.572 nan 8.270 nan 0.000 0.433 113 H N 1.392 120.385 119.070 -0.127 0.000 2.547 113 H HA 0.315 4.868 4.556 -0.006 0.000 0.362 113 H C -0.413 174.858 175.328 -0.095 0.000 1.181 113 H CA 0.193 56.214 56.048 -0.044 0.000 1.376 113 H CB 0.714 30.425 29.762 -0.085 0.000 1.488 113 H HN 0.384 nan 8.280 nan 0.000 0.583 114 F N -0.954 119.079 119.950 0.140 0.000 2.518 114 F HA 0.299 4.822 4.527 -0.007 0.000 0.338 114 F C 1.501 177.360 175.800 0.099 0.000 1.065 114 F CA -0.301 57.766 58.000 0.112 0.000 1.012 114 F CB 0.806 39.853 39.000 0.078 0.000 1.297 114 F HN 0.606 nan 8.300 nan 0.000 0.489 115 A N 0.860 123.806 122.820 0.211 0.000 1.902 115 A HA 0.349 4.666 4.320 -0.006 0.000 0.217 115 A C 0.804 178.437 177.584 0.081 0.000 1.181 115 A CA 1.900 53.971 52.037 0.057 0.000 0.623 115 A CB -0.617 18.385 19.000 0.004 0.000 0.818 115 A HN 0.850 nan 8.150 nan 0.000 0.443 116 A N -2.107 120.805 122.820 0.154 0.000 2.515 116 A HA 0.693 5.010 4.320 -0.006 0.000 0.299 116 A C -0.957 176.743 177.584 0.193 0.000 1.179 116 A CA -0.057 52.093 52.037 0.187 0.000 0.656 116 A CB 0.819 19.943 19.000 0.207 0.000 1.306 116 A HN 0.280 nan 8.150 nan 0.000 0.459 117 E N -0.470 119.856 120.200 0.211 0.000 2.335 117 E HA 0.512 4.858 4.350 -0.006 0.000 0.280 117 E C -2.178 174.495 176.600 0.122 0.000 0.918 117 E CA -0.583 55.913 56.400 0.161 0.000 0.765 117 E CB 1.887 31.669 29.700 0.137 0.000 1.218 117 E HN 0.753 nan 8.360 nan 0.000 0.425 118 L N 4.158 125.475 121.223 0.157 0.000 2.309 118 L HA 0.487 4.824 4.340 -0.006 0.000 0.282 118 L C -1.486 175.491 176.870 0.178 0.000 1.036 118 L CA -0.121 54.811 54.840 0.152 0.000 0.806 118 L CB 1.178 43.404 42.059 0.278 0.000 1.220 118 L HN 0.647 nan 8.230 nan 0.000 0.429 119 H N 5.520 124.610 119.070 0.033 0.000 2.589 119 H HA 0.504 5.056 4.556 -0.006 0.000 0.335 119 H C -0.862 174.416 175.328 -0.082 0.000 1.019 119 H CA -0.766 55.285 56.048 0.006 0.000 1.213 119 H CB 1.599 31.326 29.762 -0.059 0.000 1.472 119 H HN 0.504 nan 8.280 nan 0.000 0.508 120 I N 4.702 125.369 120.570 0.162 0.000 2.330 120 I HA 0.160 4.327 4.170 -0.006 0.000 0.286 120 I C -0.288 175.887 176.117 0.095 0.000 1.025 120 I CA -0.779 60.568 61.300 0.079 0.000 1.197 120 I CB 1.197 39.279 38.000 0.135 0.000 1.358 120 I HN 0.256 nan 8.210 nan 0.000 0.467 121 V N 6.081 126.005 119.914 0.016 0.000 2.498 121 V HA 0.272 4.388 4.120 -0.006 0.000 0.279 121 V C -0.306 175.756 176.094 -0.054 0.000 1.048 121 V CA -0.321 62.006 62.300 0.044 0.000 0.967 121 V CB 0.741 32.626 31.823 0.102 0.000 0.988 121 V HN 0.601 nan 8.190 nan 0.000 0.473 122 H N 2.912 122.018 119.070 0.060 0.000 2.797 122 H HA 0.714 5.266 4.556 -0.006 0.000 0.372 122 H C -0.795 174.687 175.328 0.257 0.000 1.168 122 H CA -0.651 55.479 56.048 0.136 0.000 1.163 122 H CB 1.717 31.549 29.762 0.117 0.000 1.778 122 H HN 0.701 nan 8.280 nan 0.000 0.551 123 Y N -1.285 119.213 120.300 0.330 0.000 2.570 123 Y HA 0.430 4.976 4.550 -0.007 0.000 0.345 123 Y C -0.198 175.821 175.900 0.199 0.000 1.014 123 Y CA -1.405 56.861 58.100 0.277 0.000 1.063 123 Y CB 1.100 39.645 38.460 0.142 0.000 1.272 123 Y HN 0.482 nan 8.280 nan 0.000 0.477 124 N N 1.745 120.537 118.700 0.153 0.000 2.406 124 N HA -0.015 4.722 4.740 -0.006 0.000 0.269 124 N C 0.521 175.989 175.510 -0.069 0.000 1.210 124 N CA 0.664 53.506 53.050 -0.346 0.000 0.966 124 N CB 0.636 39.013 38.487 -0.183 0.000 1.293 124 N HN 0.828 nan 8.380 nan 0.000 0.491 125 S N 1.558 117.077 115.700 -0.302 0.000 2.561 125 S HA -0.010 4.457 4.470 -0.006 0.000 0.225 125 S C 0.904 175.432 174.600 -0.121 0.000 0.977 125 S CA 0.265 58.386 58.200 -0.132 0.000 0.926 125 S CB 0.353 63.376 63.200 -0.295 0.000 0.769 125 S HN 0.383 nan 8.310 nan 0.000 0.533 126 D N 1.718 121.987 120.400 -0.219 0.000 2.213 126 D HA 0.161 4.797 4.640 -0.006 0.000 0.205 126 D C 1.716 177.871 176.300 -0.242 0.000 0.961 126 D CA 0.769 54.646 54.000 -0.204 0.000 0.853 126 D CB -0.027 40.644 40.800 -0.216 0.000 0.967 126 D HN 0.403 nan 8.370 nan 0.000 0.496 127 L N -1.380 119.616 121.223 -0.378 0.000 2.470 127 L HA 0.127 4.463 4.340 -0.006 0.000 0.219 127 L C -0.017 176.361 176.870 -0.820 0.000 1.071 127 L CA 0.227 54.663 54.840 -0.673 0.000 0.850 127 L CB 0.275 41.724 42.059 -1.018 0.000 1.040 127 L HN -0.077 nan 8.230 nan 0.000 0.475 128 Y N -0.886 119.434 120.300 0.032 0.000 2.499 128 Y HA 0.332 4.877 4.550 -0.007 0.000 0.347 128 Y C -1.627 174.338 175.900 0.108 0.000 0.987 128 Y CA -2.061 56.076 58.100 0.061 0.000 1.044 128 Y CB 0.800 39.302 38.460 0.069 0.000 1.245 128 Y HN -0.273 nan 8.280 nan 0.000 0.461 129 P HA -0.062 nan 4.420 nan 0.000 0.222 129 P C -0.730 176.601 177.300 0.052 0.000 1.153 129 P CA 1.411 64.582 63.100 0.117 0.000 0.798 129 P CB 0.575 32.311 31.700 0.061 0.000 0.796 130 D N -3.367 116.953 120.400 -0.133 0.000 2.665 130 D HA 0.426 5.062 4.640 -0.006 0.000 0.287 130 D C 0.679 176.461 176.300 -0.863 0.000 1.266 130 D CA -0.606 53.029 54.000 -0.609 0.000 0.830 130 D CB 0.065 40.684 40.800 -0.303 0.000 1.356 130 D HN -0.134 nan 8.370 nan 0.000 0.437 131 A N 0.180 122.344 122.820 -1.094 0.000 1.902 131 A HA -0.118 4.199 4.320 -0.006 0.000 0.217 131 A C 2.094 179.526 177.584 -0.253 0.000 1.181 131 A CA 2.272 53.980 52.037 -0.549 0.000 0.623 131 A CB -1.047 17.788 19.000 -0.274 0.000 0.818 131 A HN 0.489 nan 8.150 nan 0.000 0.443 132 S N -0.925 114.644 115.700 -0.218 0.000 2.370 132 S HA -0.167 4.300 4.470 -0.006 0.000 0.226 132 S C 2.047 176.564 174.600 -0.138 0.000 1.033 132 S CA 2.355 60.475 58.200 -0.134 0.000 1.011 132 S CB -0.541 62.599 63.200 -0.100 0.000 0.852 132 S HN 0.638 nan 8.310 nan 0.000 0.457 133 T N 1.528 115.989 114.554 -0.155 0.000 2.857 133 T HA 0.156 4.503 4.350 -0.006 0.000 0.266 133 T C 2.039 176.552 174.700 -0.312 0.000 1.048 133 T CA 1.132 63.141 62.100 -0.153 0.000 1.139 133 T CB -0.514 68.317 68.868 -0.062 0.000 0.874 133 T HN 0.495 nan 8.240 nan 0.000 0.455 134 A N 0.941 123.557 122.820 -0.341 0.000 2.014 134 A HA 0.015 4.331 4.320 -0.006 0.000 0.218 134 A C 2.487 179.872 177.584 -0.330 0.000 1.163 134 A CA 1.607 53.306 52.037 -0.563 0.000 0.652 134 A CB -0.893 18.063 19.000 -0.074 0.000 0.808 134 A HN 0.413 nan 8.150 nan 0.000 0.449 135 S N 1.565 117.156 115.700 -0.183 0.000 2.380 135 S HA -0.219 4.247 4.470 -0.006 0.000 0.229 135 S C 1.410 175.944 174.600 -0.109 0.000 1.043 135 S CA 1.834 59.968 58.200 -0.109 0.000 1.038 135 S CB -0.492 62.657 63.200 -0.085 0.000 0.872 135 S HN 0.847 nan 8.310 nan 0.000 0.456 136 N N 0.277 118.894 118.700 -0.138 0.000 2.389 136 N HA 0.217 4.953 4.740 -0.006 0.000 0.260 136 N C -0.779 174.661 175.510 -0.116 0.000 1.191 136 N CA -0.343 52.649 53.050 -0.097 0.000 0.885 136 N CB 0.236 38.682 38.487 -0.068 0.000 1.162 136 N HN 0.338 nan 8.380 nan 0.000 0.512 137 K N -0.412 119.876 120.400 -0.186 0.000 2.395 137 K HA 0.291 4.607 4.320 -0.006 0.000 0.247 137 K C -0.559 176.018 176.600 -0.039 0.000 0.973 137 K CA -0.861 55.327 56.287 -0.165 0.000 0.828 137 K CB 2.040 34.287 32.500 -0.421 0.000 1.272 137 K HN -0.001 nan 8.250 nan 0.000 0.439 138 S N 1.498 117.245 115.700 0.078 0.000 2.593 138 S HA -0.082 4.384 4.470 -0.006 0.000 0.300 138 S C -0.038 174.683 174.600 0.203 0.000 1.267 138 S CA 0.786 59.062 58.200 0.127 0.000 1.065 138 S CB -0.333 62.944 63.200 0.129 0.000 0.807 138 S HN 0.666 nan 8.310 nan 0.000 0.499 139 E N 1.811 122.111 120.200 0.167 0.000 2.539 139 E HA -0.246 4.100 4.350 -0.006 0.000 0.253 139 E C 0.996 177.794 176.600 0.330 0.000 1.145 139 E CA 0.535 57.071 56.400 0.227 0.000 0.738 139 E CB -1.901 27.926 29.700 0.212 0.000 1.308 139 E HN 0.829 nan 8.360 nan 0.000 0.409 140 G N -0.281 108.656 108.800 0.229 0.000 2.421 140 G HA2 0.106 4.063 3.960 -0.006 0.000 0.217 140 G HA3 0.106 4.063 3.960 -0.006 0.000 0.217 140 G C 0.633 175.710 174.900 0.295 0.000 1.143 140 G CA 0.499 45.714 45.100 0.192 0.000 0.784 140 G HN 0.150 nan 8.290 nan 0.000 0.541 141 L N -0.833 120.531 121.223 0.235 0.000 2.350 141 L HA 0.772 5.109 4.340 -0.006 0.000 0.260 141 L C -0.699 176.117 176.870 -0.091 0.000 1.015 141 L CA -1.193 53.749 54.840 0.170 0.000 0.821 141 L CB 2.536 44.599 42.059 0.007 0.000 1.370 141 L HN 0.000 nan 8.230 nan 0.000 0.416 142 A N 1.493 124.165 122.820 -0.247 0.000 2.408 142 A HA 0.813 5.130 4.320 -0.006 0.000 0.295 142 A C -1.324 176.038 177.584 -0.370 0.000 1.040 142 A CA -0.461 51.224 52.037 -0.587 0.000 0.707 142 A CB 1.750 20.053 19.000 -1.161 0.000 1.235 142 A HN 0.333 nan 8.150 nan 0.000 0.418 143 V N 3.208 122.796 119.914 -0.544 0.000 2.604 143 V HA 0.487 4.603 4.120 -0.006 0.000 0.305 143 V C -0.369 175.548 176.094 -0.295 0.000 1.043 143 V CA -0.484 61.545 62.300 -0.451 0.000 0.888 143 V CB 1.758 32.985 31.823 -0.994 0.000 0.995 143 V HN 0.794 nan 8.190 nan 0.000 0.429 144 L N 3.803 125.008 121.223 -0.029 0.000 2.295 144 L HA 0.829 5.166 4.340 -0.006 0.000 0.285 144 L C 0.240 177.240 176.870 0.218 0.000 1.035 144 L CA -0.438 54.426 54.840 0.040 0.000 0.806 144 L CB 1.606 43.802 42.059 0.228 0.000 1.214 144 L HN 0.760 nan 8.230 nan 0.000 0.426 145 A N 3.882 126.835 122.820 0.222 0.000 2.318 145 A HA 0.752 5.068 4.320 -0.006 0.000 0.317 145 A C -0.737 177.060 177.584 0.355 0.000 1.159 145 A CA -0.477 51.819 52.037 0.433 0.000 0.799 145 A CB 1.504 20.782 19.000 0.463 0.000 1.194 145 A HN 0.413 nan 8.150 nan 0.000 0.479 146 V N 4.148 124.283 119.914 0.368 0.000 2.409 146 V HA 0.315 4.432 4.120 -0.006 0.000 0.291 146 V C -0.114 176.082 176.094 0.169 0.000 1.020 146 V CA -0.336 62.151 62.300 0.313 0.000 0.848 146 V CB 1.279 33.289 31.823 0.312 0.000 0.990 146 V HN 0.803 nan 8.190 nan 0.000 0.430 147 L N 5.937 127.175 121.223 0.027 0.000 2.349 147 L HA 0.516 4.853 4.340 -0.006 0.000 0.275 147 L C -0.392 176.444 176.870 -0.056 0.000 1.115 147 L CA 0.020 54.772 54.840 -0.148 0.000 0.820 147 L CB 0.843 42.474 42.059 -0.714 0.000 1.135 147 L HN 0.469 nan 8.230 nan 0.000 0.445 148 I N 2.868 123.474 120.570 0.060 0.000 2.433 148 I HA 0.330 4.496 4.170 -0.006 0.000 0.292 148 I C -0.214 176.010 176.117 0.179 0.000 1.001 148 I CA -0.443 60.892 61.300 0.058 0.000 1.119 148 I CB 1.866 39.864 38.000 -0.004 0.000 1.289 148 I HN 0.690 nan 8.210 nan 0.000 0.438 149 E N 6.135 126.421 120.200 0.143 0.000 2.359 149 E HA 0.544 4.890 4.350 -0.006 0.000 0.266 149 E C -0.989 175.636 176.600 0.041 0.000 0.920 149 E CA -1.105 55.384 56.400 0.148 0.000 0.788 149 E CB 2.500 32.328 29.700 0.215 0.000 1.279 149 E HN 0.478 nan 8.360 nan 0.000 0.438 150 M N 1.533 121.146 119.600 0.020 0.000 2.185 150 M HA 0.436 4.912 4.480 -0.006 0.000 0.357 150 M C -0.273 176.032 176.300 0.009 0.000 1.260 150 M CA 0.495 55.793 55.300 -0.004 0.000 1.124 150 M CB 0.512 33.099 32.600 -0.021 0.000 1.600 150 M HN 0.882 nan 8.290 nan 0.000 0.467 151 G N 1.949 110.754 108.800 0.009 0.000 2.704 151 G HA2 0.200 4.156 3.960 -0.006 0.000 0.118 151 G HA3 0.200 4.156 3.960 -0.006 0.000 0.118 151 G C -1.161 173.760 174.900 0.034 0.000 1.197 151 G CA -0.007 45.105 45.100 0.019 0.000 1.152 151 G HN 0.798 nan 8.290 nan 0.000 0.571 152 S N -0.096 115.626 115.700 0.038 0.000 2.585 152 S HA 0.533 4.999 4.470 -0.006 0.000 0.273 152 S C -0.020 174.637 174.600 0.097 0.000 1.339 152 S CA -0.369 57.875 58.200 0.072 0.000 1.028 152 S CB 1.037 64.273 63.200 0.061 0.000 0.906 152 S HN 1.084 nan 8.310 nan 0.000 0.528 153 F N 2.528 122.481 119.950 0.005 0.000 2.607 153 F HA 0.232 4.755 4.527 -0.006 0.000 0.374 153 F C 0.593 176.406 175.800 0.021 0.000 1.104 153 F CA 0.046 58.055 58.000 0.015 0.000 1.296 153 F CB 0.278 39.285 39.000 0.012 0.000 1.085 153 F HN 0.719 nan 8.300 nan 0.000 0.584 154 N N 7.757 125.995 118.700 -0.770 0.000 2.564 154 N HA 0.293 5.030 4.740 -0.006 0.000 0.248 154 N C -2.239 172.828 175.510 -0.739 0.000 0.986 154 N CA -1.972 50.771 53.050 -0.512 0.000 0.921 154 N CB 1.701 40.036 38.487 -0.253 0.000 1.136 154 N HN 0.270 nan 8.380 nan 0.000 0.509 155 P HA -0.038 nan 4.420 nan 0.000 0.218 155 P C 1.035 178.185 177.300 -0.249 0.000 1.148 155 P CA 1.039 63.996 63.100 -0.239 0.000 0.822 155 P CB 0.537 32.239 31.700 0.003 0.000 0.784 156 S N -1.795 113.777 115.700 -0.213 0.000 2.357 156 S HA -0.141 4.326 4.470 -0.006 0.000 0.221 156 S C 1.701 176.030 174.600 -0.452 0.000 1.031 156 S CA 1.087 59.124 58.200 -0.272 0.000 0.982 156 S CB -1.169 61.965 63.200 -0.111 0.000 0.853 156 S HN 0.170 nan 8.310 nan 0.000 0.458 157 Y N 1.604 121.623 120.300 -0.469 0.000 2.352 157 Y HA -0.053 4.493 4.550 -0.006 0.000 0.292 157 Y C 2.123 177.487 175.900 -0.893 0.000 1.136 157 Y CA 0.739 58.412 58.100 -0.712 0.000 1.227 157 Y CB -0.325 37.708 38.460 -0.711 0.000 0.991 157 Y HN 0.198 nan 8.280 nan 0.000 0.545 158 D N -0.354 119.784 120.400 -0.437 0.000 2.348 158 D HA -0.093 4.544 4.640 -0.006 0.000 0.216 158 D C 1.604 177.761 176.300 -0.238 0.000 0.970 158 D CA 0.784 54.649 54.000 -0.225 0.000 0.889 158 D CB 0.024 40.787 40.800 -0.061 0.000 0.912 158 D HN 0.205 nan 8.370 nan 0.000 0.524 159 K N -0.515 119.615 120.400 -0.449 0.000 2.362 159 K HA -0.024 4.292 4.320 -0.006 0.000 0.200 159 K C 1.535 177.974 176.600 -0.268 0.000 1.046 159 K CA 0.608 56.598 56.287 -0.495 0.000 0.952 159 K CB 0.366 32.182 32.500 -1.140 0.000 0.753 159 K HN 0.305 nan 8.250 nan 0.000 0.466 160 I N -0.850 119.540 120.570 -0.301 0.000 2.899 160 I HA -0.092 4.074 4.170 -0.006 0.000 0.257 160 I C 1.361 177.571 176.117 0.155 0.000 1.115 160 I CA 0.268 61.540 61.300 -0.047 0.000 1.451 160 I CB -0.004 37.895 38.000 -0.168 0.000 1.251 160 I HN -0.049 nan 8.210 nan 0.000 0.456 161 F N 1.722 121.682 119.950 0.017 0.000 2.250 161 F HA -0.187 4.336 4.527 -0.006 0.000 0.301 161 F C 2.908 178.705 175.800 -0.004 0.000 1.077 161 F CA 1.134 59.135 58.000 0.002 0.000 1.348 161 F CB -1.611 37.377 39.000 -0.019 0.000 1.040 161 F HN 0.149 nan 8.300 nan 0.000 0.509 162 S N -1.259 114.514 115.700 0.123 0.000 2.500 162 S HA -0.162 4.304 4.470 -0.006 0.000 0.239 162 S C 1.474 175.986 174.600 -0.146 0.000 0.989 162 S CA 1.101 59.275 58.200 -0.044 0.000 0.951 162 S CB -0.826 62.271 63.200 -0.173 0.000 0.759 162 S HN 0.502 nan 8.310 nan 0.000 0.523 163 H N 0.356 119.499 119.070 0.122 0.000 2.586 163 H HA 0.359 4.911 4.556 -0.006 0.000 0.273 163 H C 1.697 177.133 175.328 0.181 0.000 0.997 163 H CA 0.092 56.222 56.048 0.137 0.000 1.177 163 H CB 0.065 29.880 29.762 0.087 0.000 1.471 163 H HN 0.370 nan 8.280 nan 0.000 0.538 164 L N 0.712 122.068 121.223 0.222 0.000 2.043 164 L HA -0.222 4.115 4.340 -0.006 0.000 0.212 164 L C 2.067 178.992 176.870 0.092 0.000 1.075 164 L CA 1.216 56.130 54.840 0.124 0.000 0.752 164 L CB -0.232 41.838 42.059 0.017 0.000 0.891 164 L HN 0.175 nan 8.230 nan 0.000 0.432 165 Q N -0.841 119.018 119.800 0.098 0.000 2.541 165 Q HA -0.134 4.202 4.340 -0.006 0.000 0.215 165 Q C 0.943 176.879 176.000 -0.107 0.000 0.977 165 Q CA 1.043 56.842 55.803 -0.006 0.000 0.934 165 Q CB -0.245 28.471 28.738 -0.037 0.000 0.988 165 Q HN 0.637 nan 8.270 nan 0.000 0.521 166 H N -1.494 117.631 119.070 0.092 0.000 2.755 166 H HA 0.135 4.688 4.556 -0.006 0.000 0.273 166 H C 0.713 176.106 175.328 0.109 0.000 1.055 166 H CA 0.121 56.238 56.048 0.115 0.000 1.191 166 H CB 0.962 30.812 29.762 0.148 0.000 1.536 166 H HN 0.044 nan 8.280 nan 0.000 0.529 167 V N -2.376 117.634 119.914 0.160 0.000 2.872 167 V HA 0.251 4.368 4.120 -0.006 0.000 0.367 167 V C 0.955 177.082 176.094 0.055 0.000 1.343 167 V CA -0.556 61.815 62.300 0.119 0.000 1.219 167 V CB 0.580 32.470 31.823 0.112 0.000 1.308 167 V HN 0.056 nan 8.190 nan 0.000 0.610 168 K N 0.390 120.784 120.400 -0.009 0.000 2.152 168 K HA 0.033 4.349 4.320 -0.006 0.000 0.206 168 K C -0.144 176.226 176.600 -0.382 0.000 1.048 168 K CA 1.609 57.760 56.287 -0.226 0.000 0.933 168 K CB -0.100 32.161 32.500 -0.398 0.000 0.721 168 K HN 0.649 nan 8.250 nan 0.000 0.447 169 Y N 0.543 120.912 120.300 0.116 0.000 2.549 169 Y HA 0.233 4.779 4.550 -0.006 0.000 0.339 169 Y C 0.066 175.993 175.900 0.045 0.000 1.053 169 Y CA -1.431 56.722 58.100 0.089 0.000 1.105 169 Y CB 0.957 39.447 38.460 0.048 0.000 1.258 169 Y HN -0.250 nan 8.280 nan 0.000 0.478 170 K N 0.810 121.281 120.400 0.118 0.000 2.511 170 K HA 0.211 4.527 4.320 -0.006 0.000 0.280 170 K C 0.995 177.632 176.600 0.062 0.000 1.008 170 K CA 1.499 57.755 56.287 -0.052 0.000 1.050 170 K CB -0.328 31.955 32.500 -0.362 0.000 0.889 170 K HN 0.992 nan 8.250 nan 0.000 0.484 171 G N 2.473 111.316 108.800 0.072 0.000 2.217 171 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.246 171 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.246 171 G C -0.119 174.849 174.900 0.114 0.000 0.990 171 G CA 0.153 45.331 45.100 0.130 0.000 0.627 171 G HN 0.655 nan 8.290 nan 0.000 0.522 172 Q N 0.605 120.479 119.800 0.124 0.000 2.354 172 Q HA 0.587 4.923 4.340 -0.006 0.000 0.244 172 Q C -0.039 176.002 176.000 0.069 0.000 0.969 172 Q CA 0.307 56.179 55.803 0.115 0.000 0.885 172 Q CB 0.821 29.653 28.738 0.158 0.000 1.241 172 Q HN 0.634 nan 8.270 nan 0.000 0.461 173 E N -0.390 119.836 120.200 0.044 0.000 2.393 173 E HA 0.780 5.127 4.350 -0.006 0.000 0.273 173 E C -1.573 174.995 176.600 -0.054 0.000 0.918 173 E CA -0.836 55.537 56.400 -0.044 0.000 0.773 173 E CB 2.130 31.754 29.700 -0.127 0.000 1.275 173 E HN 0.618 nan 8.360 nan 0.000 0.451 174 A N 1.071 123.788 122.820 -0.173 0.000 2.594 174 A HA 0.736 5.052 4.320 -0.006 0.000 0.291 174 A C -1.856 175.502 177.584 -0.376 0.000 1.105 174 A CA -0.689 51.276 52.037 -0.120 0.000 0.694 174 A CB 0.844 19.872 19.000 0.047 0.000 1.291 174 A HN 0.430 nan 8.150 nan 0.000 0.410 175 F N 0.569 120.471 119.950 -0.080 0.000 2.427 175 F HA 0.560 5.084 4.527 -0.006 0.000 0.346 175 F C 0.107 175.764 175.800 -0.238 0.000 1.120 175 F CA -0.547 57.391 58.000 -0.102 0.000 1.033 175 F CB 2.186 41.153 39.000 -0.056 0.000 1.126 175 F HN 0.242 nan 8.300 nan 0.000 0.462 176 V N 5.134 125.027 119.914 -0.034 0.000 2.384 176 V HA 0.380 4.497 4.120 -0.006 0.000 0.287 176 V C -2.251 173.976 176.094 0.223 0.000 1.020 176 V CA -2.247 60.004 62.300 -0.080 0.000 0.850 176 V CB 1.585 33.385 31.823 -0.038 0.000 0.987 176 V HN 0.501 nan 8.190 nan 0.000 0.436 177 P HA 0.154 nan 4.420 nan 0.000 0.269 177 P C 0.437 177.974 177.300 0.395 0.000 1.209 177 P CA 0.225 63.491 63.100 0.276 0.000 0.776 177 P CB 0.542 32.362 31.700 0.199 0.000 0.876 178 G N 2.158 111.228 108.800 0.451 0.000 2.414 178 G HA2 0.397 4.354 3.960 -0.006 0.000 0.236 178 G HA3 0.397 4.354 3.960 -0.006 0.000 0.236 178 G C -0.663 174.371 174.900 0.224 0.000 1.293 178 G CA -0.027 45.245 45.100 0.288 0.000 0.869 178 G HN 0.524 nan 8.290 nan 0.000 0.556 179 F N -0.402 119.498 119.950 -0.084 0.000 2.715 179 F HA 0.563 5.086 4.527 -0.006 0.000 0.318 179 F C -0.600 175.132 175.800 -0.113 0.000 1.141 179 F CA -1.860 56.097 58.000 -0.072 0.000 0.950 179 F CB 1.414 40.372 39.000 -0.071 0.000 1.374 179 F HN 0.347 nan 8.300 nan 0.000 0.477 180 N N 2.150 120.879 118.700 0.048 0.000 2.402 180 N HA 0.166 4.902 4.740 -0.006 0.000 0.259 180 N C 0.895 176.304 175.510 -0.167 0.000 1.167 180 N CA -0.231 52.777 53.050 -0.072 0.000 0.949 180 N CB 0.251 38.762 38.487 0.040 0.000 1.212 180 N HN 0.676 nan 8.380 nan 0.000 0.493 181 I N 2.106 122.424 120.570 -0.420 0.000 2.567 181 I HA -0.199 3.968 4.170 -0.006 0.000 0.257 181 I C 1.866 177.937 176.117 -0.077 0.000 1.184 181 I CA 0.876 61.934 61.300 -0.404 0.000 1.451 181 I CB -0.827 36.829 38.000 -0.573 0.000 1.089 181 I HN 0.676 nan 8.210 nan 0.000 0.441 182 E N 1.247 121.477 120.200 0.049 0.000 2.333 182 E HA -0.212 4.135 4.350 -0.006 0.000 0.198 182 E C 1.759 178.312 176.600 -0.079 0.000 1.007 182 E CA 0.730 57.108 56.400 -0.037 0.000 0.845 182 E CB 0.089 29.758 29.700 -0.051 0.000 0.766 182 E HN 0.493 nan 8.360 nan 0.000 0.507 183 E N -0.157 120.029 120.200 -0.022 0.000 2.409 183 E HA -0.120 4.226 4.350 -0.006 0.000 0.198 183 E C 1.540 178.127 176.600 -0.021 0.000 1.024 183 E CA 0.434 56.833 56.400 -0.003 0.000 0.861 183 E CB 0.127 29.860 29.700 0.055 0.000 0.788 183 E HN 0.390 nan 8.360 nan 0.000 0.521 184 L N 0.612 121.786 121.223 -0.082 0.000 2.558 184 L HA 0.125 4.461 4.340 -0.006 0.000 0.225 184 L C 0.689 177.578 176.870 0.032 0.000 1.128 184 L CA -0.072 54.686 54.840 -0.136 0.000 0.868 184 L CB -0.008 41.812 42.059 -0.397 0.000 1.006 184 L HN 0.043 nan 8.230 nan 0.000 0.454 185 L N 0.861 122.022 121.223 -0.104 0.000 2.399 185 L HA 0.238 4.574 4.340 -0.006 0.000 0.266 185 L C -1.263 175.495 176.870 -0.187 0.000 1.114 185 L CA -1.582 53.111 54.840 -0.245 0.000 0.804 185 L CB 0.446 42.179 42.059 -0.543 0.000 1.146 185 L HN -0.159 nan 8.230 nan 0.000 0.451 186 P HA -0.017 nan 4.420 nan 0.000 0.214 186 P C -0.321 176.889 177.300 -0.150 0.000 1.110 186 P CA -0.070 62.952 63.100 -0.131 0.000 0.659 186 P CB 0.076 31.729 31.700 -0.078 0.000 0.803 187 R N 0.563 121.042 120.500 -0.035 0.000 1.946 187 R HA -0.124 4.213 4.340 -0.006 0.000 0.197 187 R C 1.166 177.491 176.300 0.043 0.000 0.624 187 R CA 0.676 56.776 56.100 -0.000 0.000 0.407 187 R CB -1.804 28.487 30.300 -0.014 0.000 1.447 187 R HN 0.524 nan 8.270 nan 0.000 0.555 188 T N -3.247 111.320 114.554 0.021 0.000 3.025 188 T HA -0.100 4.246 4.350 -0.006 0.000 0.270 188 T C 1.894 176.867 174.700 0.455 0.000 1.126 188 T CA 0.837 62.993 62.100 0.093 0.000 1.105 188 T CB 0.114 68.944 68.868 -0.062 0.000 0.884 188 T HN 0.499 nan 8.240 nan 0.000 0.522 189 A N 1.458 124.450 122.820 0.287 0.000 2.067 189 A HA 0.039 4.355 4.320 -0.006 0.000 0.219 189 A C 1.136 178.869 177.584 0.248 0.000 1.158 189 A CA 0.474 52.685 52.037 0.291 0.000 0.661 189 A CB -0.268 18.818 19.000 0.144 0.000 0.801 189 A HN 0.688 nan 8.150 nan 0.000 0.452 190 E N -0.260 120.077 120.200 0.228 0.000 2.115 190 E HA 0.496 4.842 4.350 -0.006 0.000 0.282 190 E C -1.161 175.609 176.600 0.284 0.000 0.987 190 E CA -0.435 56.046 56.400 0.136 0.000 0.797 190 E CB 0.615 30.275 29.700 -0.068 0.000 1.086 190 E HN 0.603 nan 8.360 nan 0.000 0.397 191 Y N 0.345 120.837 120.300 0.321 0.000 2.689 191 Y HA 0.486 5.032 4.550 -0.007 0.000 0.333 191 Y C -1.595 174.370 175.900 0.109 0.000 1.208 191 Y CA -1.594 56.622 58.100 0.193 0.000 1.055 191 Y CB 0.605 39.113 38.460 0.080 0.000 1.304 191 Y HN 0.237 nan 8.280 nan 0.000 0.455 192 Y N 0.916 121.474 120.300 0.429 0.000 2.361 192 Y HA 0.754 5.300 4.550 -0.007 0.000 0.332 192 Y C 0.007 176.106 175.900 0.331 0.000 1.101 192 Y CA -0.585 57.675 58.100 0.268 0.000 1.137 192 Y CB 1.816 40.365 38.460 0.148 0.000 1.207 192 Y HN 0.634 nan 8.280 nan 0.000 0.463 193 R N 3.112 123.895 120.500 0.471 0.000 2.574 193 R HA 0.570 4.906 4.340 -0.006 0.000 0.288 193 R C -2.141 174.431 176.300 0.454 0.000 1.004 193 R CA -1.096 55.240 56.100 0.393 0.000 0.895 193 R CB 0.764 31.288 30.300 0.374 0.000 1.191 193 R HN 0.690 nan 8.270 nan 0.000 0.444 194 Y N -0.734 119.696 120.300 0.217 0.000 2.677 194 Y HA 0.532 5.078 4.550 -0.007 0.000 0.334 194 Y C -1.412 174.645 175.900 0.262 0.000 1.196 194 Y CA -1.315 56.928 58.100 0.238 0.000 1.059 194 Y CB 1.311 39.874 38.460 0.172 0.000 1.315 194 Y HN 0.499 nan 8.280 nan 0.000 0.455 195 R N 1.782 122.437 120.500 0.258 0.000 2.221 195 R HA 0.661 4.998 4.340 -0.006 0.000 0.327 195 R C -0.098 176.349 176.300 0.245 0.000 1.033 195 R CA 0.119 56.309 56.100 0.149 0.000 0.887 195 R CB 1.252 31.661 30.300 0.182 0.000 1.057 195 R HN 1.005 nan 8.270 nan 0.000 0.455 196 G N 0.479 109.393 108.800 0.191 0.000 3.107 196 G HA2 0.444 4.400 3.960 -0.006 0.000 0.233 196 G HA3 0.444 4.400 3.960 -0.006 0.000 0.233 196 G C -1.044 174.053 174.900 0.329 0.000 1.168 196 G CA -0.308 45.013 45.100 0.368 0.000 0.801 196 G HN 0.569 nan 8.290 nan 0.000 0.605 197 S N -1.506 114.461 115.700 0.446 0.000 2.732 197 S HA 0.722 5.188 4.470 -0.006 0.000 0.293 197 S C -0.534 174.286 174.600 0.366 0.000 1.159 197 S CA -0.757 57.619 58.200 0.293 0.000 0.847 197 S CB 1.088 64.406 63.200 0.196 0.000 1.169 197 S HN 0.590 nan 8.310 nan 0.000 0.501 198 L N 1.503 122.831 121.223 0.176 0.000 2.461 198 L HA 0.266 4.602 4.340 -0.006 0.000 0.272 198 L C 1.567 178.549 176.870 0.185 0.000 1.197 198 L CA 0.007 54.941 54.840 0.157 0.000 0.836 198 L CB 0.731 42.791 42.059 0.002 0.000 1.105 198 L HN 1.080 nan 8.230 nan 0.000 0.477 199 T N -3.277 111.429 114.554 0.253 0.000 3.163 199 T HA 0.100 4.446 4.350 -0.006 0.000 0.252 199 T C 0.427 175.208 174.700 0.135 0.000 1.056 199 T CA -0.028 62.204 62.100 0.221 0.000 0.947 199 T CB -0.411 68.600 68.868 0.237 0.000 1.016 199 T HN 0.730 nan 8.240 nan 0.000 0.554 200 T N -1.356 113.094 114.554 -0.173 0.000 2.906 200 T HA 0.635 4.981 4.350 -0.006 0.000 0.295 200 T C -3.424 170.589 174.700 -1.146 0.000 1.075 200 T CA -2.416 59.168 62.100 -0.861 0.000 1.005 200 T CB 1.792 70.258 68.868 -0.670 0.000 1.136 200 T HN -0.242 nan 8.240 nan 0.000 0.498 201 P HA 0.144 nan 4.420 nan 0.000 0.266 201 P C -1.693 174.944 177.300 -1.105 0.000 1.193 201 P CA -1.071 60.970 63.100 -1.765 0.000 0.770 201 P CB 0.108 30.025 31.700 -2.970 0.000 0.836 202 P HA 0.016 nan 4.420 nan 0.000 0.249 202 P C -0.478 176.693 177.300 -0.215 0.000 1.241 202 P CA 0.167 63.054 63.100 -0.355 0.000 0.781 202 P CB -0.606 31.097 31.700 0.006 0.000 1.088 203 c N -1.625 116.815 118.600 -0.266 0.000 4.356 203 c HA -0.161 4.405 4.570 -0.006 0.000 0.296 203 c C 0.357 174.441 174.090 -0.010 0.000 1.424 203 c CA -0.260 56.012 56.329 -0.095 0.000 2.000 203 c CB -3.603 38.890 42.510 -0.029 0.000 1.262 203 c HN 0.439 nan 8.230 nan 0.000 0.789 204 N N 2.285 120.970 118.700 -0.024 0.000 2.412 204 N HA 0.251 4.988 4.740 -0.006 0.000 0.258 204 N C -1.419 174.113 175.510 0.038 0.000 1.236 204 N CA -0.389 52.663 53.050 0.004 0.000 0.882 204 N CB 0.594 39.070 38.487 -0.018 0.000 1.066 204 N HN 0.435 nan 8.380 nan 0.000 0.465 205 P HA 0.045 nan 4.420 nan 0.000 0.218 205 P C -0.428 176.911 177.300 0.065 0.000 1.793 205 P CA 0.057 63.209 63.100 0.086 0.000 0.941 205 P CB -0.458 31.296 31.700 0.090 0.000 1.919 206 T N -3.642 110.934 114.554 0.037 0.000 3.200 206 T HA 0.229 4.575 4.350 -0.006 0.000 0.284 206 T C 0.257 174.944 174.700 -0.023 0.000 1.009 206 T CA -0.297 61.813 62.100 0.018 0.000 0.907 206 T CB -0.154 68.714 68.868 -0.001 0.000 1.120 206 T HN -0.123 nan 8.240 nan 0.000 0.534 207 V N 2.430 122.303 119.914 -0.067 0.000 2.398 207 V HA 0.532 4.648 4.120 -0.006 0.000 0.286 207 V C -0.319 175.586 176.094 -0.315 0.000 1.026 207 V CA -1.085 61.053 62.300 -0.271 0.000 0.868 207 V CB 1.491 33.010 31.823 -0.506 0.000 0.982 207 V HN 0.464 nan 8.190 nan 0.000 0.443 208 L N 6.069 127.067 121.223 -0.375 0.000 2.261 208 L HA 0.490 4.826 4.340 -0.006 0.000 0.289 208 L C -0.805 175.788 176.870 -0.463 0.000 1.059 208 L CA 0.040 54.688 54.840 -0.320 0.000 0.816 208 L CB 0.333 42.206 42.059 -0.309 0.000 1.191 208 L HN 0.619 nan 8.230 nan 0.000 0.431 209 W N 4.098 125.144 121.300 -0.423 0.000 2.376 209 W HA 0.548 5.204 4.660 -0.007 0.000 0.322 209 W C 0.062 176.381 176.519 -0.333 0.000 1.160 209 W CA -0.342 56.738 57.345 -0.443 0.000 1.218 209 W CB 1.629 30.653 29.460 -0.727 0.000 1.205 209 W HN 0.371 nan 8.180 nan 0.000 0.559 210 T N 2.902 117.422 114.554 -0.058 0.000 2.930 210 T HA 0.352 4.698 4.350 -0.006 0.000 0.313 210 T C -1.004 173.553 174.700 -0.239 0.000 1.019 210 T CA -0.592 61.370 62.100 -0.229 0.000 1.004 210 T CB 0.585 69.134 68.868 -0.531 0.000 0.987 210 T HN 0.048 nan 8.240 nan 0.000 0.456 211 V N 4.719 124.600 119.914 -0.055 0.000 2.347 211 V HA 0.459 4.575 4.120 -0.006 0.000 0.280 211 V C -0.080 176.071 176.094 0.096 0.000 1.021 211 V CA -0.953 61.328 62.300 -0.031 0.000 0.847 211 V CB 0.306 32.080 31.823 -0.082 0.000 0.990 211 V HN 0.782 nan 8.190 nan 0.000 0.444 212 F N 3.499 123.598 119.950 0.249 0.000 2.518 212 F HA 0.233 4.758 4.527 -0.004 0.000 0.359 212 F C 1.678 177.595 175.800 0.196 0.000 1.118 212 F CA 0.080 58.217 58.000 0.228 0.000 1.287 212 F CB 0.523 39.603 39.000 0.133 0.000 1.132 212 F HN 0.476 nan 8.300 nan 0.000 0.587 213 R N 1.396 122.057 120.500 0.269 0.000 2.075 213 R HA -0.092 4.244 4.340 -0.006 0.000 0.232 213 R C 0.044 176.353 176.300 0.015 0.000 1.126 213 R CA 1.025 57.130 56.100 0.008 0.000 0.963 213 R CB -0.045 29.916 30.300 -0.564 0.000 0.858 213 R HN 0.595 nan 8.270 nan 0.000 0.435 214 N N 1.803 120.514 118.700 0.018 0.000 2.498 214 N HA 0.256 4.992 4.740 -0.006 0.000 0.287 214 N C -2.489 173.022 175.510 0.001 0.000 1.097 214 N CA -1.450 51.598 53.050 -0.004 0.000 0.973 214 N CB 1.499 39.972 38.487 -0.024 0.000 1.153 214 N HN 0.206 nan 8.380 nan 0.000 0.472 215 P HA 0.220 nan 4.420 nan 0.000 0.281 215 P C -0.339 176.966 177.300 0.008 0.000 1.264 215 P CA -0.481 62.599 63.100 -0.033 0.000 0.824 215 P CB 1.255 32.973 31.700 0.030 0.000 1.092 216 V N -1.413 118.495 119.914 -0.010 0.000 3.093 216 V HA 0.567 4.684 4.120 -0.006 0.000 0.320 216 V C -0.278 175.777 176.094 -0.064 0.000 1.093 216 V CA -0.802 61.475 62.300 -0.039 0.000 1.016 216 V CB 0.970 32.757 31.823 -0.060 0.000 1.096 216 V HN 0.468 nan 8.190 nan 0.000 0.452 217 Q N 1.565 121.316 119.800 -0.083 0.000 2.345 217 Q HA 0.797 5.134 4.340 -0.006 0.000 0.268 217 Q C -0.826 175.090 176.000 -0.140 0.000 1.054 217 Q CA -0.654 55.105 55.803 -0.073 0.000 0.835 217 Q CB 2.673 31.399 28.738 -0.020 0.000 1.339 217 Q HN 0.900 nan 8.270 nan 0.000 0.447 218 I N -2.142 118.360 120.570 -0.114 0.000 2.865 218 I HA 0.635 4.802 4.170 -0.006 0.000 0.302 218 I C -0.063 176.044 176.117 -0.017 0.000 1.140 218 I CA -1.034 60.205 61.300 -0.101 0.000 1.021 218 I CB 2.170 40.123 38.000 -0.079 0.000 1.233 218 I HN 0.623 nan 8.210 nan 0.000 0.427 219 S N 2.880 118.610 115.700 0.049 0.000 2.608 219 S HA 0.199 4.666 4.470 -0.006 0.000 0.261 219 S C 0.752 175.373 174.600 0.035 0.000 1.314 219 S CA -0.276 57.981 58.200 0.094 0.000 0.992 219 S CB 1.152 64.493 63.200 0.235 0.000 0.935 219 S HN 0.848 nan 8.310 nan 0.000 0.564 220 Q N 0.198 120.010 119.800 0.020 0.000 2.096 220 Q HA -0.210 4.126 4.340 -0.006 0.000 0.204 220 Q C 2.005 177.984 176.000 -0.034 0.000 0.982 220 Q CA 1.853 57.645 55.803 -0.020 0.000 0.850 220 Q CB -0.361 28.366 28.738 -0.018 0.000 0.901 220 Q HN 0.896 nan 8.270 nan 0.000 0.422 221 E N 1.275 121.475 120.200 0.000 0.000 2.077 221 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 221 E C 1.912 178.487 176.600 -0.041 0.000 0.989 221 E CA 1.493 57.886 56.400 -0.013 0.000 0.800 221 E CB 0.009 29.722 29.700 0.022 0.000 0.746 221 E HN 0.337 nan 8.360 nan 0.000 0.452 222 Q N -0.527 119.279 119.800 0.010 0.000 2.084 222 Q HA -0.142 4.194 4.340 -0.006 0.000 0.202 222 Q C 2.215 178.014 176.000 -0.334 0.000 0.978 222 Q CA 1.376 57.134 55.803 -0.074 0.000 0.844 222 Q CB -0.219 28.588 28.738 0.116 0.000 0.898 222 Q HN 0.292 nan 8.270 nan 0.000 0.426 223 L N 0.520 121.608 121.223 -0.226 0.000 2.056 223 L HA -0.147 4.189 4.340 -0.006 0.000 0.207 223 L C 2.057 178.745 176.870 -0.304 0.000 1.078 223 L CA 1.336 56.011 54.840 -0.276 0.000 0.749 223 L CB -0.559 41.403 42.059 -0.162 0.000 0.901 223 L HN 0.194 nan 8.230 nan 0.000 0.433 224 L N -0.147 120.946 121.223 -0.218 0.000 2.083 224 L HA -0.088 4.248 4.340 -0.006 0.000 0.209 224 L C 2.505 179.221 176.870 -0.257 0.000 1.083 224 L CA 2.006 56.727 54.840 -0.198 0.000 0.752 224 L CB -1.037 40.944 42.059 -0.130 0.000 0.899 224 L HN 0.304 nan 8.230 nan 0.000 0.433 225 A N -0.750 121.900 122.820 -0.283 0.000 1.902 225 A HA -0.218 4.098 4.320 -0.006 0.000 0.217 225 A C 2.237 179.541 177.584 -0.467 0.000 1.181 225 A CA 1.930 53.783 52.037 -0.307 0.000 0.623 225 A CB -1.024 17.818 19.000 -0.263 0.000 0.818 225 A HN 0.458 nan 8.150 nan 0.000 0.443 226 L N 0.231 121.038 121.223 -0.694 0.000 2.083 226 L HA -0.134 4.202 4.340 -0.006 0.000 0.209 226 L C 1.960 178.193 176.870 -1.062 0.000 1.083 226 L CA 2.355 56.602 54.840 -0.989 0.000 0.752 226 L CB -0.550 40.818 42.059 -1.151 0.000 0.899 226 L HN 0.532 nan 8.230 nan 0.000 0.433 227 E N -1.728 118.062 120.200 -0.684 0.000 2.481 227 E HA -0.064 4.283 4.350 -0.006 0.000 0.195 227 E C 1.406 177.869 176.600 -0.230 0.000 1.047 227 E CA 1.027 57.193 56.400 -0.391 0.000 0.867 227 E CB 0.029 29.621 29.700 -0.180 0.000 0.858 227 E HN 0.712 nan 8.360 nan 0.000 0.513 228 T N -3.682 110.703 114.554 -0.282 0.000 2.966 228 T HA 0.319 4.666 4.350 -0.006 0.000 0.254 228 T C 1.858 176.403 174.700 -0.259 0.000 0.961 228 T CA 0.221 62.183 62.100 -0.230 0.000 0.915 228 T CB 0.341 69.113 68.868 -0.160 0.000 1.186 228 T HN 0.072 nan 8.240 nan 0.000 0.505 229 A N 1.278 123.943 122.820 -0.258 0.000 2.119 229 A HA 0.495 4.811 4.320 -0.006 0.000 0.217 229 A C 0.875 178.336 177.584 -0.206 0.000 1.153 229 A CA 0.337 52.258 52.037 -0.193 0.000 0.692 229 A CB -0.502 18.394 19.000 -0.173 0.000 0.799 229 A HN 0.588 nan 8.150 nan 0.000 0.458 230 L N -1.227 119.834 121.223 -0.270 0.000 2.334 230 L HA 0.589 4.925 4.340 -0.006 0.000 0.273 230 L C -1.061 175.578 176.870 -0.385 0.000 1.013 230 L CA -0.964 53.758 54.840 -0.196 0.000 0.816 230 L CB 1.341 43.401 42.059 0.002 0.000 1.278 230 L HN 0.228 nan 8.230 nan 0.000 0.431 231 Y N -0.642 119.571 120.300 -0.144 0.000 2.499 231 Y HA 0.230 4.776 4.550 -0.006 0.000 0.347 231 Y C 0.739 176.618 175.900 -0.036 0.000 0.987 231 Y CA -0.995 57.062 58.100 -0.071 0.000 1.044 231 Y CB 1.676 40.092 38.460 -0.072 0.000 1.245 231 Y HN 0.683 nan 8.280 nan 0.000 0.461 232 C N -2.268 117.094 119.300 0.103 0.000 2.697 232 C HA 0.235 4.691 4.460 -0.006 0.000 0.267 232 C C 0.767 175.720 174.990 -0.062 0.000 1.278 232 C CA 0.079 59.081 59.018 -0.026 0.000 1.708 232 C CB -1.924 25.773 27.740 -0.072 0.000 1.860 232 C HN 0.787 nan 8.230 nan 0.000 0.589 233 T N -1.891 112.701 114.554 0.064 0.000 2.943 233 T HA 0.417 4.764 4.350 -0.006 0.000 0.284 233 T C -0.261 174.466 174.700 0.044 0.000 1.015 233 T CA -0.264 61.844 62.100 0.014 0.000 1.042 233 T CB 0.789 69.718 68.868 0.101 0.000 1.055 233 T HN 0.441 nan 8.240 nan 0.000 0.500 234 H N 1.297 120.415 119.070 0.079 0.000 2.757 234 H HA 0.083 4.635 4.556 -0.006 0.000 0.370 234 H C 1.328 176.600 175.328 -0.092 0.000 1.172 234 H CA -0.188 55.883 56.048 0.037 0.000 1.426 234 H CB 0.782 30.537 29.762 -0.012 0.000 1.438 234 H HN 0.744 nan 8.280 nan 0.000 0.612 235 M N 1.413 120.934 119.600 -0.133 0.000 2.149 235 M HA -0.190 4.286 4.480 -0.006 0.000 0.261 235 M C 0.912 176.938 176.300 -0.457 0.000 1.064 235 M CA 2.212 57.057 55.300 -0.759 0.000 1.102 235 M CB -0.106 32.116 32.600 -0.631 0.000 1.369 235 M HN 0.616 nan 8.290 nan 0.000 0.408 236 D N -0.978 119.300 120.400 -0.204 0.000 2.363 236 D HA -0.081 4.555 4.640 -0.006 0.000 0.226 236 D C 0.284 176.527 176.300 -0.095 0.000 1.020 236 D CA 0.133 54.048 54.000 -0.143 0.000 0.892 236 D CB -0.622 40.118 40.800 -0.098 0.000 0.900 236 D HN 0.251 nan 8.370 nan 0.000 0.531 237 D N 0.889 121.247 120.400 -0.070 0.000 2.382 237 D HA 0.020 4.657 4.640 -0.006 0.000 0.259 237 D C -1.409 174.865 176.300 -0.043 0.000 1.224 237 D CA -1.533 52.454 54.000 -0.022 0.000 0.894 237 D CB 1.525 42.341 40.800 0.026 0.000 1.127 237 D HN -0.039 nan 8.370 nan 0.000 0.487 238 P HA -0.014 nan 4.420 nan 0.000 0.225 238 P C -0.419 176.877 177.300 -0.007 0.000 1.148 238 P CA 0.653 63.739 63.100 -0.023 0.000 0.779 238 P CB 0.420 32.112 31.700 -0.013 0.000 0.780 239 S N -0.804 114.903 115.700 0.010 0.000 2.599 239 S HA 0.442 4.908 4.470 -0.006 0.000 0.294 239 S C -0.556 174.078 174.600 0.056 0.000 1.094 239 S CA -0.787 57.433 58.200 0.033 0.000 0.931 239 S CB 2.051 65.276 63.200 0.041 0.000 1.093 239 S HN -0.073 nan 8.310 nan 0.000 0.488 240 E N 1.156 121.408 120.200 0.087 0.000 2.248 240 E HA 0.304 4.650 4.350 -0.006 0.000 0.267 240 E C -1.171 175.367 176.600 -0.104 0.000 0.877 240 E CA -0.428 55.846 56.400 -0.209 0.000 0.759 240 E CB 2.201 31.772 29.700 -0.214 0.000 1.182 240 E HN 0.495 nan 8.360 nan 0.000 0.418 241 M N 5.883 125.412 119.600 -0.119 0.000 2.319 241 M HA 0.330 4.806 4.480 -0.006 0.000 0.343 241 M C -1.219 175.159 176.300 0.129 0.000 1.364 241 M CA -0.039 55.275 55.300 0.023 0.000 1.292 241 M CB -0.397 32.273 32.600 0.116 0.000 1.432 241 M HN 0.537 nan 8.290 nan 0.000 0.448 242 I N 1.147 121.717 120.570 0.001 0.000 3.074 242 I HA 0.542 4.709 4.170 -0.006 0.000 0.310 242 I C -0.417 175.598 176.117 -0.170 0.000 1.153 242 I CA -1.089 60.219 61.300 0.013 0.000 0.993 242 I CB 1.884 39.903 38.000 0.031 0.000 1.237 242 I HN 0.583 nan 8.210 nan 0.000 0.443 243 N N 2.489 121.113 118.700 -0.127 0.000 2.714 243 N HA -0.209 4.527 4.740 -0.006 0.000 0.252 243 N C -0.436 174.772 175.510 -0.503 0.000 1.014 243 N CA 1.023 54.001 53.050 -0.119 0.000 0.735 243 N CB -1.549 36.853 38.487 -0.142 0.000 0.924 243 N HN 0.896 nan 8.380 nan 0.000 0.540 244 N N 0.357 118.642 118.700 -0.690 0.000 3.250 244 N HA 0.174 4.910 4.740 -0.006 0.000 0.307 244 N C -0.385 174.535 175.510 -0.982 0.000 1.355 244 N CA -0.405 51.850 53.050 -1.325 0.000 1.192 244 N CB -0.781 37.099 38.487 -1.011 0.000 1.478 244 N HN 0.403 nan 8.380 nan 0.000 0.543 245 F N -1.940 117.599 119.950 -0.685 0.000 2.576 245 F HA 0.613 5.136 4.527 -0.007 0.000 0.313 245 F C -0.064 175.817 175.800 0.135 0.000 1.078 245 F CA -1.517 56.394 58.000 -0.149 0.000 0.921 245 F CB 1.502 40.460 39.000 -0.071 0.000 1.232 245 F HN -0.112 nan 8.300 nan 0.000 0.459 246 R N 1.959 122.664 120.500 0.342 0.000 2.457 246 R HA 0.297 4.634 4.340 -0.006 0.000 0.284 246 R C -0.325 176.083 176.300 0.180 0.000 1.024 246 R CA -0.637 55.583 56.100 0.201 0.000 1.025 246 R CB 0.987 31.411 30.300 0.208 0.000 1.063 246 R HN 0.743 nan 8.270 nan 0.000 0.493 247 Q N 1.708 121.542 119.800 0.057 0.000 2.421 247 Q HA 0.075 4.411 4.340 -0.006 0.000 0.255 247 Q C 0.056 176.077 176.000 0.035 0.000 1.013 247 Q CA -0.065 55.799 55.803 0.103 0.000 0.895 247 Q CB 0.943 29.694 28.738 0.021 0.000 1.271 247 Q HN 0.526 nan 8.270 nan 0.000 0.460 248 V N 0.144 120.068 119.914 0.017 0.000 2.843 248 V HA 0.095 4.212 4.120 -0.006 0.000 0.305 248 V C 0.251 176.321 176.094 -0.039 0.000 1.065 248 V CA -0.522 61.740 62.300 -0.063 0.000 1.116 248 V CB 0.470 32.233 31.823 -0.099 0.000 0.968 248 V HN 0.537 nan 8.190 nan 0.000 0.487 249 Q N 1.829 121.604 119.800 -0.042 0.000 2.204 249 Q HA 0.460 4.796 4.340 -0.006 0.000 0.254 249 Q C -0.372 175.653 176.000 0.042 0.000 0.981 249 Q CA -0.993 54.812 55.803 0.004 0.000 0.897 249 Q CB 1.130 29.885 28.738 0.029 0.000 1.273 249 Q HN 0.671 nan 8.270 nan 0.000 0.464 250 K N 1.052 121.486 120.400 0.057 0.000 2.436 250 K HA 0.128 4.444 4.320 -0.006 0.000 0.275 250 K C -0.587 176.112 176.600 0.164 0.000 0.999 250 K CA 0.287 56.623 56.287 0.082 0.000 0.980 250 K CB 0.106 32.634 32.500 0.046 0.000 0.919 250 K HN 0.494 nan 8.250 nan 0.000 0.484 251 F N 3.525 123.459 119.950 -0.026 0.000 2.810 251 F HA 0.229 4.761 4.527 0.009 0.000 0.373 251 F C -1.018 174.764 175.800 -0.030 0.000 1.174 251 F CA -0.758 57.216 58.000 -0.044 0.000 1.141 251 F CB 0.836 39.775 39.000 -0.102 0.000 1.420 251 F HN 0.368 nan 8.300 nan 0.000 0.518 252 D N 4.745 124.984 120.400 -0.268 0.000 2.433 252 D HA 0.310 4.946 4.640 -0.006 0.000 0.236 252 D C 0.004 176.126 176.300 -0.296 0.000 1.026 252 D CA -0.107 53.760 54.000 -0.222 0.000 0.884 252 D CB 1.796 42.541 40.800 -0.091 0.000 1.384 252 D HN 0.434 nan 8.370 nan 0.000 0.477 253 E N -0.156 119.915 120.200 -0.214 0.000 3.496 253 E HA -0.228 4.118 4.350 -0.006 0.000 0.300 253 E C -0.119 176.342 176.600 -0.233 0.000 0.877 253 E CA 1.051 57.348 56.400 -0.171 0.000 1.050 253 E CB -0.910 28.716 29.700 -0.123 0.000 1.532 253 E HN 0.567 nan 8.360 nan 0.000 0.447 254 R N -0.643 119.602 120.500 -0.425 0.000 2.930 254 R HA 0.824 5.160 4.340 -0.006 0.000 0.257 254 R C -0.025 176.100 176.300 -0.293 0.000 1.107 254 R CA -0.912 54.907 56.100 -0.468 0.000 0.999 254 R CB 1.439 31.200 30.300 -0.899 0.000 1.209 254 R HN -0.102 nan 8.270 nan 0.000 0.486 255 L N 0.567 121.761 121.223 -0.048 0.000 2.409 255 L HA 0.554 4.890 4.340 -0.006 0.000 0.262 255 L C -1.019 175.876 176.870 0.041 0.000 0.992 255 L CA -1.200 53.617 54.840 -0.038 0.000 0.817 255 L CB 2.556 44.381 42.059 -0.390 0.000 1.350 255 L HN 0.245 nan 8.230 nan 0.000 0.411 256 V N 1.921 121.784 119.914 -0.085 0.000 2.394 256 V HA 0.371 4.487 4.120 -0.006 0.000 0.282 256 V C -0.849 175.108 176.094 -0.229 0.000 1.031 256 V CA -0.454 61.809 62.300 -0.060 0.000 0.881 256 V CB 1.414 33.131 31.823 -0.176 0.000 0.982 256 V HN 0.390 nan 8.190 nan 0.000 0.451 257 Y N 2.421 122.789 120.300 0.114 0.000 2.352 257 Y HA 0.583 5.128 4.550 -0.009 0.000 0.326 257 Y C 0.912 176.787 175.900 -0.042 0.000 1.166 257 Y CA -0.513 57.598 58.100 0.018 0.000 1.182 257 Y CB 1.835 40.300 38.460 0.009 0.000 1.216 257 Y HN 0.701 nan 8.280 nan 0.000 0.474 258 T N -2.622 111.876 114.554 -0.092 0.000 2.885 258 T HA 0.337 4.683 4.350 -0.006 0.000 0.285 258 T C 0.496 174.980 174.700 -0.360 0.000 1.019 258 T CA -0.665 61.176 62.100 -0.431 0.000 1.010 258 T CB 1.492 69.698 68.868 -1.104 0.000 1.022 258 T HN 0.599 nan 8.240 nan 0.000 0.466 259 S N 0.479 115.915 115.700 -0.440 0.000 2.605 259 S HA 0.305 4.771 4.470 -0.006 0.000 0.217 259 S C 0.107 174.782 174.600 0.125 0.000 0.958 259 S CA -0.900 57.135 58.200 -0.276 0.000 0.919 259 S CB -1.049 61.734 63.200 -0.695 0.000 0.780 259 S HN 0.765 nan 8.310 nan 0.000 0.507 260 F N 0.592 120.581 119.950 0.066 0.000 2.588 260 F HA 0.879 5.403 4.527 -0.004 0.000 0.314 260 F C -0.058 175.660 175.800 -0.138 0.000 1.069 260 F CA -1.273 56.708 58.000 -0.032 0.000 0.931 260 F CB 0.849 39.774 39.000 -0.125 0.000 1.260 260 F HN 0.019 nan 8.300 nan 0.000 0.465 261 S N 0.000 115.491 115.700 -0.348 0.000 2.498 261 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 261 S CA 0.000 57.913 58.200 -0.478 0.000 1.107 261 S CB 0.000 62.815 63.200 -0.641 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517