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 1jd0_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 0.000 176.760 176.600 0.267 0.000 0.988 4 K CA 0.000 56.390 56.287 0.172 0.000 0.838 4 K CB 0.000 32.544 32.500 0.072 0.000 1.064 5 W N 0.597 121.941 121.300 0.072 0.000 3.031 5 W HA 0.737 5.395 4.660 -0.003 0.000 0.337 5 W C -0.896 175.675 176.519 0.086 0.000 1.187 5 W CA -0.858 56.497 57.345 0.016 0.000 1.166 5 W CB 1.163 30.409 29.460 -0.358 0.000 1.437 5 W HN 0.718 nan 8.180 nan 0.000 0.551 6 T N -2.042 112.752 114.554 0.400 0.000 2.696 6 T HA 0.451 4.797 4.350 -0.006 0.000 0.291 6 T C -0.906 174.068 174.700 0.457 0.000 1.095 6 T CA -0.490 61.761 62.100 0.251 0.000 1.026 6 T CB 2.174 71.156 68.868 0.191 0.000 1.390 6 T HN 0.419 nan 8.240 nan 0.000 0.513 7 Y N -0.457 120.081 120.300 0.396 0.000 2.467 7 Y HA 0.620 5.166 4.550 -0.006 0.000 0.250 7 Y C -0.110 175.912 175.900 0.203 0.000 1.155 7 Y CA -0.661 57.616 58.100 0.296 0.000 1.249 7 Y CB 0.707 39.270 38.460 0.171 0.000 1.146 7 Y HN 0.635 nan 8.280 nan 0.000 0.524 8 F N -0.173 119.878 119.950 0.169 0.000 2.650 8 F HA 0.639 5.163 4.527 -0.006 0.000 0.310 8 F C -0.008 175.835 175.800 0.072 0.000 1.112 8 F CA -0.233 57.811 58.000 0.074 0.000 0.986 8 F CB 1.061 40.092 39.000 0.052 0.000 1.285 8 F HN 0.063 nan 8.300 nan 0.000 0.440 9 G N 5.010 113.183 108.800 -1.045 0.000 2.610 9 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.304 9 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.304 9 G C -2.450 172.267 174.900 -0.306 0.000 1.309 9 G CA -0.417 44.234 45.100 -0.749 0.000 0.906 9 G HN 0.587 nan 8.290 nan 0.000 0.521 10 P HA 0.030 nan 4.420 nan 0.000 0.217 10 P C 0.800 178.099 177.300 -0.002 0.000 1.148 10 P CA 1.762 64.816 63.100 -0.076 0.000 0.834 10 P CB 0.059 31.732 31.700 -0.045 0.000 0.783 11 D N -1.187 119.239 120.400 0.044 0.000 2.427 11 D HA 0.145 4.781 4.640 -0.006 0.000 0.224 11 D C 1.214 177.676 176.300 0.270 0.000 1.157 11 D CA 0.125 54.227 54.000 0.171 0.000 0.828 11 D CB -0.015 40.900 40.800 0.191 0.000 0.974 11 D HN 0.088 nan 8.370 nan 0.000 0.498 12 G N 1.320 110.178 108.800 0.098 0.000 2.631 12 G HA2 -0.023 3.934 3.960 -0.006 0.000 0.271 12 G HA3 -0.023 3.934 3.960 -0.006 0.000 0.271 12 G C 1.165 175.874 174.900 -0.318 0.000 1.302 12 G CA -0.297 44.816 45.100 0.021 0.000 1.002 12 G HN 0.150 nan 8.290 nan 0.000 0.519 13 E N -0.500 119.218 120.200 -0.802 0.000 2.209 13 E HA -0.209 4.138 4.350 -0.006 0.000 0.196 13 E C 1.426 177.507 176.600 -0.864 0.000 0.993 13 E CA 1.391 56.763 56.400 -1.715 0.000 0.819 13 E CB -0.173 28.659 29.700 -1.447 0.000 0.745 13 E HN 0.330 nan 8.360 nan 0.000 0.477 14 N N 0.198 118.642 118.700 -0.427 0.000 2.512 14 N HA 0.012 4.749 4.740 -0.006 0.000 0.183 14 N C 0.736 176.176 175.510 -0.116 0.000 1.073 14 N CA 0.760 53.676 53.050 -0.222 0.000 0.911 14 N CB 0.344 38.745 38.487 -0.144 0.000 0.964 14 N HN 0.112 nan 8.380 nan 0.000 0.447 15 S N -1.038 114.611 115.700 -0.085 0.000 2.539 15 S HA 0.091 4.558 4.470 -0.006 0.000 0.221 15 S C 0.911 175.650 174.600 0.232 0.000 0.987 15 S CA -0.588 57.650 58.200 0.064 0.000 0.929 15 S CB 0.179 63.426 63.200 0.078 0.000 0.832 15 S HN 0.360 nan 8.310 nan 0.000 0.492 16 W N 2.959 124.275 121.300 0.026 0.000 2.325 16 W HA -0.144 4.512 4.660 -0.007 0.000 0.299 16 W C 2.668 179.255 176.519 0.113 0.000 1.215 16 W CA 1.061 58.440 57.345 0.056 0.000 1.244 16 W CB -1.599 27.797 29.460 -0.107 0.000 1.140 16 W HN 0.470 nan 8.180 nan 0.000 0.523 17 S N 0.094 115.959 115.700 0.275 0.000 2.440 17 S HA -0.202 4.265 4.470 -0.006 0.000 0.238 17 S C 1.652 176.322 174.600 0.117 0.000 1.010 17 S CA 1.383 59.685 58.200 0.170 0.000 0.972 17 S CB -0.488 62.773 63.200 0.101 0.000 0.774 17 S HN 0.342 nan 8.310 nan 0.000 0.501 18 K N 1.365 121.835 120.400 0.115 0.000 2.026 18 K HA -0.026 4.291 4.320 -0.006 0.000 0.208 18 K C 2.171 178.772 176.600 0.001 0.000 1.048 18 K CA 1.575 57.896 56.287 0.056 0.000 0.929 18 K CB -0.132 32.405 32.500 0.062 0.000 0.713 18 K HN 0.432 nan 8.250 nan 0.000 0.439 19 K N -0.693 119.693 120.400 -0.023 0.000 2.348 19 K HA 0.061 4.378 4.320 -0.006 0.000 0.194 19 K C -0.229 176.061 176.600 -0.517 0.000 1.052 19 K CA 0.297 56.411 56.287 -0.288 0.000 1.004 19 K CB 0.564 32.814 32.500 -0.417 0.000 0.873 19 K HN 0.062 nan 8.250 nan 0.000 0.523 20 Y N 0.412 120.703 120.300 -0.015 0.000 2.805 20 Y HA 0.231 4.776 4.550 -0.007 0.000 0.339 20 Y C -2.162 173.730 175.900 -0.013 0.000 1.012 20 Y CA -2.575 55.496 58.100 -0.048 0.000 1.262 20 Y CB 1.251 39.629 38.460 -0.137 0.000 1.100 20 Y HN -0.056 nan 8.280 nan 0.000 0.559 21 P HA -0.216 nan 4.420 nan 0.000 0.216 21 P C 1.489 178.832 177.300 0.072 0.000 1.154 21 P CA 1.891 65.026 63.100 0.060 0.000 0.865 21 P CB 0.385 32.101 31.700 0.027 0.000 0.789 22 S N -1.672 114.073 115.700 0.075 0.000 2.442 22 S HA -0.150 4.317 4.470 -0.006 0.000 0.236 22 S C 1.777 176.423 174.600 0.076 0.000 1.007 22 S CA 1.045 59.284 58.200 0.065 0.000 0.965 22 S CB -1.269 61.960 63.200 0.049 0.000 0.773 22 S HN 0.279 nan 8.310 nan 0.000 0.504 23 c N 0.961 119.621 118.600 0.101 0.000 2.449 23 c HA 0.099 4.666 4.570 -0.006 0.000 0.283 23 c C 2.254 176.408 174.090 0.107 0.000 1.453 23 c CA 0.433 56.839 56.329 0.128 0.000 1.779 23 c CB -1.473 41.167 42.510 0.218 0.000 1.779 23 c HN 0.681 nan 8.230 nan 0.000 0.546 24 G N -0.541 108.311 108.800 0.086 0.000 3.575 24 G HA2 0.480 4.436 3.960 -0.006 0.000 0.273 24 G HA3 0.480 4.436 3.960 -0.006 0.000 0.273 24 G C 0.640 175.571 174.900 0.052 0.000 1.053 24 G CA 0.682 45.819 45.100 0.061 0.000 0.803 24 G HN 0.548 nan 8.290 nan 0.000 0.528 25 G N 0.075 108.911 108.800 0.059 0.000 2.695 25 G HA2 0.536 4.492 3.960 -0.006 0.000 0.213 25 G HA3 0.536 4.492 3.960 -0.006 0.000 0.213 25 G C -0.441 174.496 174.900 0.060 0.000 1.406 25 G CA -0.624 44.509 45.100 0.054 0.000 1.049 25 G HN 0.100 nan 8.290 nan 0.000 0.573 26 L N -0.473 120.787 121.223 0.062 0.000 2.454 26 L HA 0.419 4.756 4.340 -0.006 0.000 0.256 26 L C 1.045 177.977 176.870 0.104 0.000 1.136 26 L CA -0.117 54.766 54.840 0.072 0.000 0.804 26 L CB 0.429 42.524 42.059 0.060 0.000 1.181 26 L HN 0.484 nan 8.230 nan 0.000 0.469 27 L N -0.172 121.130 121.223 0.131 0.000 3.742 27 L HA -0.250 4.087 4.340 -0.006 0.000 0.431 27 L C -0.180 176.824 176.870 0.222 0.000 1.220 27 L CA -0.085 54.874 54.840 0.199 0.000 0.863 27 L CB -1.585 40.586 42.059 0.186 0.000 1.751 27 L HN 0.662 nan 8.230 nan 0.000 0.922 28 Q N 0.272 120.185 119.800 0.187 0.000 2.340 28 Q HA 0.535 4.871 4.340 -0.006 0.000 0.249 28 Q C 0.370 176.476 176.000 0.177 0.000 0.957 28 Q CA 0.164 56.067 55.803 0.166 0.000 0.882 28 Q CB 1.835 30.641 28.738 0.113 0.000 1.235 28 Q HN 0.315 nan 8.270 nan 0.000 0.439 29 S N 2.423 118.207 115.700 0.139 0.000 2.600 29 S HA 0.676 5.142 4.470 -0.006 0.000 0.300 29 S C -2.330 172.224 174.600 -0.077 0.000 1.087 29 S CA -1.147 57.060 58.200 0.012 0.000 0.965 29 S CB 2.061 65.245 63.200 -0.026 0.000 1.089 29 S HN 0.456 nan 8.310 nan 0.000 0.496 30 P HA 0.570 nan 4.420 nan 0.000 0.282 30 P C -0.954 176.116 177.300 -0.382 0.000 1.287 30 P CA -0.577 62.158 63.100 -0.609 0.000 0.792 30 P CB 0.497 31.662 31.700 -0.893 0.000 1.163 31 I N -4.472 115.829 120.570 -0.448 0.000 3.095 31 I HA 0.572 4.738 4.170 -0.006 0.000 0.310 31 I C -1.132 174.799 176.117 -0.310 0.000 1.196 31 I CA -1.300 59.783 61.300 -0.363 0.000 0.985 31 I CB 2.199 39.822 38.000 -0.629 0.000 1.250 31 I HN 0.077 nan 8.210 nan 0.000 0.446 32 D N 2.700 122.961 120.400 -0.230 0.000 2.225 32 D HA 0.473 5.110 4.640 -0.006 0.000 0.248 32 D C -0.981 175.203 176.300 -0.193 0.000 1.096 32 D CA -0.244 53.670 54.000 -0.143 0.000 0.863 32 D CB 1.264 42.059 40.800 -0.009 0.000 1.156 32 D HN 0.562 nan 8.370 nan 0.000 0.450 33 L N 5.795 126.887 121.223 -0.218 0.000 2.272 33 L HA 0.360 4.696 4.340 -0.006 0.000 0.284 33 L C -0.081 176.745 176.870 -0.072 0.000 1.045 33 L CA -0.717 53.943 54.840 -0.302 0.000 0.842 33 L CB 0.241 41.950 42.059 -0.583 0.000 1.224 33 L HN 0.480 nan 8.230 nan 0.000 0.430 34 H N 0.373 119.395 119.070 -0.080 0.000 2.865 34 H HA 0.290 4.842 4.556 -0.007 0.000 0.372 34 H C 0.691 176.027 175.328 0.012 0.000 1.173 34 H CA -0.334 55.706 56.048 -0.013 0.000 1.147 34 H CB 1.383 31.131 29.762 -0.023 0.000 1.805 34 H HN 0.439 nan 8.280 nan 0.000 0.553 35 S N 1.727 117.506 115.700 0.132 0.000 2.390 35 S HA -0.354 4.113 4.470 -0.006 0.000 0.234 35 S C 0.829 175.441 174.600 0.020 0.000 1.063 35 S CA 2.173 60.414 58.200 0.070 0.000 1.108 35 S CB -0.825 62.428 63.200 0.089 0.000 0.975 35 S HN 0.728 nan 8.310 nan 0.000 0.442 36 D N 2.187 122.642 120.400 0.093 0.000 2.190 36 D HA -0.079 4.558 4.640 -0.006 0.000 0.200 36 D C 1.447 177.716 176.300 -0.051 0.000 0.992 36 D CA 1.563 55.597 54.000 0.056 0.000 0.854 36 D CB -0.460 40.444 40.800 0.173 0.000 0.936 36 D HN 0.815 nan 8.370 nan 0.000 0.462 37 I N -2.399 118.054 120.570 -0.195 0.000 3.927 37 I HA 0.268 4.435 4.170 -0.006 0.000 0.332 37 I C -0.519 175.504 176.117 -0.156 0.000 1.485 37 I CA -0.339 60.871 61.300 -0.151 0.000 1.131 37 I CB -0.061 37.881 38.000 -0.097 0.000 1.092 37 I HN -0.205 nan 8.210 nan 0.000 0.410 38 L N 1.476 122.609 121.223 -0.150 0.000 2.325 38 L HA 0.767 5.104 4.340 -0.006 0.000 0.278 38 L C -0.485 176.292 176.870 -0.156 0.000 1.023 38 L CA -0.602 54.154 54.840 -0.141 0.000 0.811 38 L CB 1.702 43.726 42.059 -0.058 0.000 1.249 38 L HN 0.172 nan 8.230 nan 0.000 0.431 39 Q N 2.005 121.674 119.800 -0.218 0.000 2.268 39 Q HA 0.264 4.601 4.340 -0.006 0.000 0.266 39 Q C -1.439 174.558 176.000 -0.004 0.000 1.006 39 Q CA -0.621 55.104 55.803 -0.130 0.000 0.824 39 Q CB 1.512 30.123 28.738 -0.211 0.000 1.306 39 Q HN 0.370 nan 8.270 nan 0.000 0.424 40 Y N 2.838 123.080 120.300 -0.097 0.000 2.425 40 Y HA 0.445 4.992 4.550 -0.006 0.000 0.331 40 Y C -0.802 175.112 175.900 0.022 0.000 1.157 40 Y CA 0.070 58.105 58.100 -0.108 0.000 1.372 40 Y CB 0.899 39.284 38.460 -0.125 0.000 1.253 40 Y HN 0.645 nan 8.280 nan 0.000 0.536 41 D N 4.777 124.865 120.400 -0.519 0.000 2.473 41 D HA 0.356 4.992 4.640 -0.006 0.000 0.253 41 D C 0.228 176.082 176.300 -0.744 0.000 1.233 41 D CA -0.046 53.649 54.000 -0.508 0.000 0.908 41 D CB 1.366 42.046 40.800 -0.200 0.000 1.170 41 D HN 0.731 nan 8.370 nan 0.000 0.558 42 A N 2.563 124.861 122.820 -0.870 0.000 2.178 42 A HA -0.101 4.215 4.320 -0.006 0.000 0.218 42 A C 1.863 179.310 177.584 -0.228 0.000 1.157 42 A CA 1.566 53.293 52.037 -0.515 0.000 0.689 42 A CB -0.324 18.503 19.000 -0.289 0.000 0.787 42 A HN 0.535 nan 8.150 nan 0.000 0.465 43 S N -0.667 114.904 115.700 -0.215 0.000 2.527 43 S HA 0.182 4.649 4.470 -0.006 0.000 0.222 43 S C 0.555 175.110 174.600 -0.075 0.000 0.985 43 S CA -0.148 57.978 58.200 -0.123 0.000 0.921 43 S CB -0.529 62.596 63.200 -0.125 0.000 0.772 43 S HN 0.385 nan 8.310 nan 0.000 0.529 44 L N 3.986 125.158 121.223 -0.085 0.000 2.454 44 L HA 0.246 4.582 4.340 -0.006 0.000 0.284 44 L C 0.751 177.655 176.870 0.056 0.000 1.139 44 L CA -0.469 54.381 54.840 0.017 0.000 0.911 44 L CB -0.152 41.887 42.059 -0.035 0.000 1.262 44 L HN 0.337 nan 8.230 nan 0.000 0.453 45 T N 0.855 115.469 114.554 0.099 0.000 2.847 45 T HA 0.472 4.818 4.350 -0.006 0.000 0.279 45 T C -2.342 172.467 174.700 0.181 0.000 0.984 45 T CA -1.895 60.261 62.100 0.093 0.000 0.988 45 T CB 0.949 69.839 68.868 0.037 0.000 1.040 45 T HN 0.179 nan 8.240 nan 0.000 0.528 46 P HA 0.288 nan 4.420 nan 0.000 0.271 46 P C -0.465 176.819 177.300 -0.028 0.000 1.216 46 P CA -0.375 62.804 63.100 0.131 0.000 0.771 46 P CB 0.317 32.056 31.700 0.065 0.000 0.864 47 L N 2.589 123.737 121.223 -0.125 0.000 2.418 47 L HA 0.272 4.608 4.340 -0.006 0.000 0.265 47 L C 0.859 177.275 176.870 -0.756 0.000 1.143 47 L CA -0.145 54.446 54.840 -0.415 0.000 0.809 47 L CB 0.401 42.172 42.059 -0.480 0.000 1.124 47 L HN 0.339 nan 8.230 nan 0.000 0.456 48 E N 1.640 121.393 120.200 -0.745 0.000 2.176 48 E HA 0.438 4.785 4.350 -0.006 0.000 0.267 48 E C -1.370 174.695 176.600 -0.892 0.000 0.893 48 E CA -0.437 55.528 56.400 -0.725 0.000 0.761 48 E CB 1.687 31.175 29.700 -0.354 0.000 1.133 48 E HN 0.214 nan 8.360 nan 0.000 0.409 49 F N -0.183 119.541 119.950 -0.377 0.000 2.450 49 F HA 0.372 4.895 4.527 -0.006 0.000 0.328 49 F C 1.781 177.299 175.800 -0.472 0.000 1.068 49 F CA -0.771 56.814 58.000 -0.692 0.000 1.007 49 F CB 0.893 39.150 39.000 -1.238 0.000 1.251 49 F HN 0.682 nan 8.300 nan 0.000 0.492 50 G N 0.145 109.005 108.800 0.099 0.000 2.405 50 G HA2 -0.381 3.575 3.960 -0.006 0.000 0.330 50 G HA3 -0.381 3.575 3.960 -0.006 0.000 0.330 50 G C 0.787 175.783 174.900 0.160 0.000 0.950 50 G CA 1.128 46.316 45.100 0.148 0.000 0.735 50 G HN 0.663 nan 8.290 nan 0.000 0.516 51 Y N -0.360 119.911 120.300 -0.048 0.000 2.439 51 Y HA 0.072 4.618 4.550 -0.006 0.000 0.292 51 Y C 1.802 177.604 175.900 -0.164 0.000 1.130 51 Y CA 0.495 58.532 58.100 -0.106 0.000 1.254 51 Y CB 0.003 38.417 38.460 -0.076 0.000 1.000 51 Y HN 0.326 nan 8.280 nan 0.000 0.554 52 N N 1.475 120.201 118.700 0.044 0.000 2.807 52 N HA 0.113 4.849 4.740 -0.006 0.000 0.259 52 N C -0.231 175.251 175.510 -0.047 0.000 1.149 52 N CA 0.122 53.162 53.050 -0.016 0.000 1.042 52 N CB -0.406 38.096 38.487 0.025 0.000 1.367 52 N HN 0.130 nan 8.380 nan 0.000 0.516 53 L N 1.895 123.021 121.223 -0.162 0.000 2.341 53 L HA 0.047 4.383 4.340 -0.006 0.000 0.185 53 L C 1.484 178.369 176.870 0.026 0.000 1.091 53 L CA -0.244 54.509 54.840 -0.145 0.000 0.899 53 L CB -0.150 41.602 42.059 -0.512 0.000 1.357 53 L HN 0.564 nan 8.230 nan 0.000 0.535 54 N N -1.257 117.499 118.700 0.094 0.000 2.539 54 N HA -0.252 4.485 4.740 -0.006 0.000 0.239 54 N C -0.709 174.819 175.510 0.029 0.000 1.250 54 N CA 1.196 54.278 53.050 0.053 0.000 0.833 54 N CB -0.656 37.854 38.487 0.037 0.000 1.216 54 N HN 0.395 nan 8.380 nan 0.000 0.588 55 K N 0.468 120.904 120.400 0.060 0.000 2.259 55 K HA 0.350 4.667 4.320 -0.006 0.000 0.249 55 K C -0.485 176.046 176.600 -0.116 0.000 0.942 55 K CA -0.741 55.502 56.287 -0.072 0.000 0.816 55 K CB 1.484 33.930 32.500 -0.091 0.000 1.155 55 K HN -0.080 nan 8.250 nan 0.000 0.428 56 Q N 1.781 121.398 119.800 -0.306 0.000 2.309 56 Q HA 0.438 4.774 4.340 -0.006 0.000 0.264 56 Q C -1.023 174.700 176.000 -0.461 0.000 1.008 56 Q CA -0.414 55.303 55.803 -0.143 0.000 0.853 56 Q CB 1.339 30.090 28.738 0.022 0.000 1.314 56 Q HN 0.403 nan 8.270 nan 0.000 0.448 57 F N 1.060 121.082 119.950 0.120 0.000 2.520 57 F HA 0.324 4.848 4.527 -0.006 0.000 0.322 57 F C 0.013 175.799 175.800 -0.024 0.000 1.103 57 F CA -1.095 56.932 58.000 0.046 0.000 0.926 57 F CB 1.191 40.184 39.000 -0.011 0.000 1.154 57 F HN 0.308 nan 8.300 nan 0.000 0.453 58 L N 4.422 125.662 121.223 0.027 0.000 2.418 58 L HA 0.360 4.697 4.340 -0.006 0.000 0.274 58 L C -0.872 175.942 176.870 -0.094 0.000 1.135 58 L CA -0.091 54.640 54.840 -0.180 0.000 0.870 58 L CB 0.264 42.213 42.059 -0.182 0.000 1.154 58 L HN 0.572 nan 8.230 nan 0.000 0.462 59 L N 5.475 126.607 121.223 -0.152 0.000 2.282 59 L HA 0.649 4.985 4.340 -0.006 0.000 0.288 59 L C -0.452 176.388 176.870 -0.051 0.000 1.033 59 L CA 0.406 55.213 54.840 -0.055 0.000 0.807 59 L CB 1.549 43.579 42.059 -0.049 0.000 1.209 59 L HN 0.722 nan 8.230 nan 0.000 0.423 60 T N 3.512 118.073 114.554 0.011 0.000 2.912 60 T HA 0.342 4.689 4.350 -0.006 0.000 0.299 60 T C -0.900 173.839 174.700 0.065 0.000 1.052 60 T CA -0.656 61.457 62.100 0.023 0.000 0.996 60 T CB 1.355 70.232 68.868 0.014 0.000 1.070 60 T HN 0.516 nan 8.240 nan 0.000 0.465 61 N N 2.459 121.198 118.700 0.065 0.000 2.462 61 N HA 0.112 4.848 4.740 -0.006 0.000 0.242 61 N C 0.226 175.759 175.510 0.039 0.000 1.010 61 N CA -0.562 52.533 53.050 0.074 0.000 0.939 61 N CB 0.576 39.109 38.487 0.076 0.000 1.127 61 N HN 0.631 nan 8.380 nan 0.000 0.509 62 N N 2.962 121.679 118.700 0.029 0.000 2.268 62 N HA 0.160 4.896 4.740 -0.006 0.000 0.204 62 N C 1.068 176.478 175.510 -0.167 0.000 1.124 62 N CA 0.240 53.280 53.050 -0.016 0.000 0.838 62 N CB 0.068 38.582 38.487 0.046 0.000 0.994 62 N HN 0.645 nan 8.380 nan 0.000 0.489 63 G N -0.290 108.399 108.800 -0.185 0.000 2.205 63 G HA2 -0.321 3.636 3.960 -0.006 0.000 0.261 63 G HA3 -0.321 3.636 3.960 -0.006 0.000 0.261 63 G C 0.650 175.243 174.900 -0.512 0.000 0.980 63 G CA 0.641 45.517 45.100 -0.374 0.000 0.632 63 G HN 0.554 nan 8.290 nan 0.000 0.533 64 H N -0.921 118.100 119.070 -0.083 0.000 3.091 64 H HA 0.500 5.053 4.556 -0.005 0.000 0.249 64 H C 1.097 176.429 175.328 0.007 0.000 0.985 64 H CA 1.180 57.195 56.048 -0.054 0.000 1.177 64 H CB 1.202 30.916 29.762 -0.079 0.000 1.456 64 H HN 0.562 nan 8.280 nan 0.000 0.467 65 S N -0.299 115.481 115.700 0.133 0.000 2.683 65 S HA 0.351 4.818 4.470 -0.006 0.000 0.269 65 S C -1.813 172.940 174.600 0.256 0.000 1.165 65 S CA -0.404 57.889 58.200 0.156 0.000 0.840 65 S CB 1.161 64.395 63.200 0.058 0.000 1.169 65 S HN -0.037 nan 8.310 nan 0.000 0.490 66 V N 2.994 123.129 119.914 0.368 0.000 2.417 66 V HA 0.823 4.940 4.120 -0.006 0.000 0.291 66 V C -0.848 175.401 176.094 0.257 0.000 1.024 66 V CA -0.288 62.173 62.300 0.268 0.000 0.861 66 V CB 0.868 32.839 31.823 0.247 0.000 0.985 66 V HN 0.949 nan 8.190 nan 0.000 0.436 67 K N 5.512 126.025 120.400 0.189 0.000 2.328 67 K HA 0.784 5.101 4.320 -0.006 0.000 0.246 67 K C -1.641 175.033 176.600 0.122 0.000 0.955 67 K CA -0.990 55.411 56.287 0.189 0.000 0.817 67 K CB 2.388 34.993 32.500 0.176 0.000 1.208 67 K HN 0.534 nan 8.250 nan 0.000 0.432 68 L N 2.180 123.466 121.223 0.106 0.000 2.333 68 L HA 0.436 4.773 4.340 -0.006 0.000 0.280 68 L C -1.378 175.523 176.870 0.052 0.000 1.004 68 L CA -0.450 54.427 54.840 0.062 0.000 0.820 68 L CB 1.483 43.562 42.059 0.035 0.000 1.247 68 L HN 0.660 nan 8.230 nan 0.000 0.416 69 N N 5.085 123.829 118.700 0.073 0.000 2.513 69 N HA 0.448 5.184 4.740 -0.006 0.000 0.268 69 N C -0.962 174.610 175.510 0.104 0.000 1.180 69 N CA 0.081 53.182 53.050 0.086 0.000 0.948 69 N CB 0.992 39.536 38.487 0.095 0.000 1.083 69 N HN 0.556 nan 8.380 nan 0.000 0.455 70 L N 2.854 124.102 121.223 0.042 0.000 2.354 70 L HA 0.570 4.907 4.340 -0.006 0.000 0.269 70 L C -2.086 174.824 176.870 0.066 0.000 1.005 70 L CA -1.896 52.921 54.840 -0.038 0.000 0.819 70 L CB 2.334 44.270 42.059 -0.205 0.000 1.311 70 L HN 0.324 nan 8.230 nan 0.000 0.423 71 P HA 0.093 nan 4.420 nan 0.000 0.278 71 P C 0.245 177.603 177.300 0.096 0.000 1.238 71 P CA -0.473 62.718 63.100 0.152 0.000 0.794 71 P CB 1.463 33.307 31.700 0.240 0.000 0.955 72 S N 0.373 116.149 115.700 0.127 0.000 2.507 72 S HA -0.129 4.338 4.470 -0.006 0.000 0.235 72 S C 1.200 175.851 174.600 0.084 0.000 0.988 72 S CA 0.798 59.074 58.200 0.126 0.000 0.944 72 S CB -0.896 62.414 63.200 0.183 0.000 0.762 72 S HN 0.611 nan 8.310 nan 0.000 0.526 73 D N 1.682 122.142 120.400 0.100 0.000 2.347 73 D HA -0.035 4.602 4.640 -0.006 0.000 0.215 73 D C 1.162 177.612 176.300 0.250 0.000 0.976 73 D CA 0.216 54.288 54.000 0.119 0.000 0.884 73 D CB -0.290 40.575 40.800 0.108 0.000 0.915 73 D HN 0.697 nan 8.370 nan 0.000 0.526 79 I N 1.307 121.999 120.570 0.204 0.000 2.392 79 I HA 0.288 4.454 4.170 -0.006 0.000 0.295 79 I C 0.097 176.202 176.117 -0.020 0.000 0.985 79 I CA -0.457 60.824 61.300 -0.032 0.000 1.221 79 I CB 1.862 39.761 38.000 -0.168 0.000 1.366 79 I HN 0.420 nan 8.210 nan 0.000 0.467 80 Q N 4.451 124.162 119.800 -0.149 0.000 2.353 80 Q HA 0.712 5.049 4.340 -0.006 0.000 0.268 80 Q C -0.504 175.411 176.000 -0.143 0.000 1.045 80 Q CA -0.460 55.290 55.803 -0.088 0.000 0.811 80 Q CB 2.296 30.976 28.738 -0.096 0.000 1.305 80 Q HN 0.926 nan 8.270 nan 0.000 0.447 85 Q N -0.252 119.591 119.800 0.072 0.000 2.234 85 Q HA -0.032 4.304 4.340 -0.006 0.000 0.206 85 Q C -0.046 175.979 176.000 0.041 0.000 0.980 85 Q CA 1.213 57.046 55.803 0.050 0.000 0.869 85 Q CB 0.040 28.808 28.738 0.049 0.000 0.912 85 Q HN 0.516 nan 8.270 nan 0.000 0.436 86 S N -0.959 114.791 115.700 0.084 0.000 2.627 86 S HA 0.410 4.877 4.470 -0.006 0.000 0.283 86 S C -0.824 173.754 174.600 -0.037 0.000 1.127 86 S CA -0.968 57.204 58.200 -0.047 0.000 0.863 86 S CB 2.356 65.441 63.200 -0.193 0.000 1.121 86 S HN 0.163 nan 8.310 nan 0.000 0.479 87 R N 0.763 121.186 120.500 -0.130 0.000 2.390 87 R HA 0.313 4.650 4.340 -0.006 0.000 0.291 87 R C -1.715 174.451 176.300 -0.224 0.000 1.070 87 R CA 0.035 56.096 56.100 -0.065 0.000 1.014 87 R CB 0.246 30.496 30.300 -0.082 0.000 1.007 87 R HN 0.654 nan 8.270 nan 0.000 0.466 88 Y N 1.640 121.909 120.300 -0.051 0.000 2.328 88 Y HA 0.279 4.825 4.550 -0.006 0.000 0.336 88 Y C -0.160 175.731 175.900 -0.015 0.000 0.960 88 Y CA -0.370 57.681 58.100 -0.083 0.000 1.134 88 Y CB 2.416 40.831 38.460 -0.075 0.000 1.166 88 Y HN 0.551 nan 8.280 nan 0.000 0.464 89 S N 2.053 117.656 115.700 -0.161 0.000 2.565 89 S HA 0.754 5.220 4.470 -0.006 0.000 0.290 89 S C -0.062 174.502 174.600 -0.060 0.000 1.150 89 S CA -0.909 57.224 58.200 -0.111 0.000 1.058 89 S CB 1.289 64.271 63.200 -0.364 0.000 1.032 89 S HN 0.780 nan 8.310 nan 0.000 0.510 90 A N 1.280 124.109 122.820 0.015 0.000 2.425 90 A HA 0.496 4.813 4.320 -0.006 0.000 0.242 90 A C 1.082 178.668 177.584 0.003 0.000 1.077 90 A CA 0.100 51.985 52.037 -0.253 0.000 0.781 90 A CB 0.252 19.014 19.000 -0.396 0.000 1.020 90 A HN 0.831 nan 8.150 nan 0.000 0.494 91 T N -0.919 113.629 114.554 -0.009 0.000 3.105 91 T HA 0.303 4.649 4.350 -0.006 0.000 0.257 91 T C 0.166 174.885 174.700 0.033 0.000 0.949 91 T CA 1.069 63.229 62.100 0.100 0.000 0.959 91 T CB -0.189 68.787 68.868 0.179 0.000 1.205 91 T HN 1.063 nan 8.240 nan 0.000 0.496 92 Q N 0.698 120.492 119.800 -0.010 0.000 2.829 92 Q HA 0.577 4.914 4.340 -0.006 0.000 0.296 92 Q C -2.143 173.868 176.000 0.017 0.000 0.893 92 Q CA -1.247 54.571 55.803 0.024 0.000 0.772 92 Q CB 1.042 29.846 28.738 0.111 0.000 1.489 92 Q HN 0.279 nan 8.270 nan 0.000 0.420 93 L N -1.774 119.477 121.223 0.047 0.000 2.393 93 L HA 0.876 5.213 4.340 -0.006 0.000 0.260 93 L C -0.746 176.207 176.870 0.139 0.000 1.002 93 L CA -0.360 54.495 54.840 0.024 0.000 0.818 93 L CB 2.105 44.131 42.059 -0.055 0.000 1.369 93 L HN 0.938 nan 8.230 nan 0.000 0.412 94 H N 0.021 119.190 119.070 0.166 0.000 2.918 94 H HA 0.808 5.360 4.556 -0.006 0.000 0.303 94 H C -1.849 173.583 175.328 0.173 0.000 1.380 94 H CA -0.940 55.208 56.048 0.167 0.000 1.134 94 H CB 1.429 31.277 29.762 0.144 0.000 1.842 94 H HN 0.630 nan 8.280 nan 0.000 0.533 95 L N 0.274 121.684 121.223 0.313 0.000 2.303 95 L HA 0.488 4.825 4.340 -0.006 0.000 0.256 95 L C -0.521 176.378 176.870 0.047 0.000 1.034 95 L CA -0.696 54.313 54.840 0.281 0.000 0.832 95 L CB 2.117 44.483 42.059 0.512 0.000 1.403 95 L HN 0.612 nan 8.230 nan 0.000 0.419 96 H N -0.440 118.822 119.070 0.320 0.000 2.771 96 H HA 0.517 5.070 4.556 -0.005 0.000 0.361 96 H C -1.617 173.852 175.328 0.235 0.000 1.108 96 H CA -0.667 55.422 56.048 0.069 0.000 1.201 96 H CB 2.134 31.944 29.762 0.081 0.000 1.681 96 H HN 0.724 nan 8.280 nan 0.000 0.534 97 W N 1.349 122.749 121.300 0.168 0.000 2.961 97 W HA 0.667 5.324 4.660 -0.005 0.000 0.368 97 W C -0.302 176.277 176.519 0.100 0.000 1.213 97 W CA -0.957 56.427 57.345 0.065 0.000 1.173 97 W CB 0.251 29.709 29.460 -0.004 0.000 1.487 97 W HN 0.646 nan 8.180 nan 0.000 0.585 98 G N 0.657 109.618 108.800 0.269 0.000 3.434 98 G HA2 0.497 4.453 3.960 -0.006 0.000 0.192 98 G HA3 0.497 4.453 3.960 -0.006 0.000 0.192 98 G C -0.953 174.077 174.900 0.217 0.000 1.704 98 G CA -0.059 45.155 45.100 0.191 0.000 0.936 98 G HN 0.954 nan 8.290 nan 0.000 0.623 99 N N -1.721 117.036 118.700 0.096 0.000 2.708 99 N HA 0.406 5.142 4.740 -0.006 0.000 0.257 99 N C -2.639 172.860 175.510 -0.019 0.000 1.373 99 N CA -1.198 51.885 53.050 0.054 0.000 0.843 99 N CB 2.184 40.684 38.487 0.022 0.000 1.503 99 N HN -0.013 nan 8.380 nan 0.000 0.504 100 P HA -0.139 nan 4.420 nan 0.000 0.217 100 P C -0.084 177.183 177.300 -0.054 0.000 1.151 100 P CA 1.268 64.332 63.100 -0.059 0.000 0.849 100 P CB -0.002 31.666 31.700 -0.054 0.000 0.787 101 N N -0.629 118.048 118.700 -0.037 0.000 2.413 101 N HA 0.076 4.812 4.740 -0.006 0.000 0.207 101 N C -1.824 173.678 175.510 -0.013 0.000 1.206 101 N CA 0.250 53.285 53.050 -0.025 0.000 0.832 101 N CB -0.328 38.148 38.487 -0.019 0.000 1.037 101 N HN 0.385 nan 8.380 nan 0.000 0.467 102 P HA 0.160 nan 4.420 nan 0.000 0.461 102 P C -1.377 175.466 177.300 -0.762 0.000 0.995 102 P CA -0.090 62.733 63.100 -0.461 0.000 1.388 102 P CB 0.029 31.493 31.700 -0.393 0.000 2.566 103 H N 0.367 119.361 119.070 -0.127 0.000 2.490 103 H HA 0.381 4.934 4.556 -0.006 0.000 0.230 103 H C 0.844 175.871 175.328 -0.502 0.000 1.417 103 H CA -0.347 55.578 56.048 -0.205 0.000 1.449 103 H CB 1.046 30.695 29.762 -0.189 0.000 1.649 103 H HN 0.265 nan 8.280 nan 0.000 0.519 104 G N 1.331 109.932 108.800 -0.332 0.000 3.805 104 G HA2 0.035 3.992 3.960 -0.006 0.000 0.290 104 G HA3 0.035 3.992 3.960 -0.006 0.000 0.290 104 G C 0.617 175.258 174.900 -0.431 0.000 1.077 104 G CA -0.215 44.455 45.100 -0.716 0.000 0.852 104 G HN 0.384 nan 8.290 nan 0.000 0.531 105 S N -0.799 114.852 115.700 -0.082 0.000 2.589 105 S HA 0.247 4.714 4.470 -0.006 0.000 0.265 105 S C 0.844 175.481 174.600 0.061 0.000 1.342 105 S CA -0.224 58.038 58.200 0.102 0.000 1.005 105 S CB 1.813 65.159 63.200 0.244 0.000 0.909 105 S HN 0.315 nan 8.310 nan 0.000 0.555 106 E N 0.653 120.894 120.200 0.068 0.000 2.057 106 E HA 0.012 4.358 4.350 -0.006 0.000 0.190 106 E C -0.037 176.465 176.600 -0.164 0.000 0.969 106 E CA 0.641 57.035 56.400 -0.010 0.000 0.812 106 E CB -0.219 29.413 29.700 -0.113 0.000 0.777 106 E HN 0.766 nan 8.360 nan 0.000 0.455 107 H N 0.605 119.629 119.070 -0.077 0.000 2.615 107 H HA 0.144 4.696 4.556 -0.007 0.000 0.363 107 H C 0.088 175.323 175.328 -0.155 0.000 1.148 107 H CA 0.375 56.321 56.048 -0.169 0.000 1.401 107 H CB 0.996 30.637 29.762 -0.202 0.000 1.461 107 H HN 0.021 nan 8.280 nan 0.000 0.588 108 T N -0.823 113.667 114.554 -0.107 0.000 2.916 108 T HA 0.638 4.985 4.350 -0.006 0.000 0.292 108 T C -0.839 173.833 174.700 -0.048 0.000 1.055 108 T CA -0.987 61.040 62.100 -0.122 0.000 1.009 108 T CB 1.262 69.928 68.868 -0.337 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.014 121.966 119.914 0.062 0.000 2.444 109 V HA 0.490 4.606 4.120 -0.006 0.000 0.294 109 V C 0.290 176.420 176.094 0.060 0.000 1.022 109 V CA -0.708 61.639 62.300 0.078 0.000 0.850 109 V CB 1.011 32.985 31.823 0.252 0.000 0.992 109 V HN 1.226 nan 8.190 nan 0.000 0.426 110 S N 3.986 119.723 115.700 0.061 0.000 3.614 110 S HA -0.206 4.261 4.470 -0.006 0.000 0.360 110 S C 1.459 176.044 174.600 -0.026 0.000 1.023 110 S CA 1.406 59.634 58.200 0.046 0.000 1.114 110 S CB -1.283 61.951 63.200 0.057 0.000 0.907 110 S HN 2.216 nan 8.310 nan 0.000 0.470 111 G N -0.674 108.093 108.800 -0.055 0.000 2.184 111 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.264 111 G HA3 -0.311 3.646 3.960 -0.006 0.000 0.264 111 G C -0.232 174.599 174.900 -0.114 0.000 0.975 111 G CA 0.555 45.597 45.100 -0.096 0.000 0.642 111 G HN 0.624 nan 8.290 nan 0.000 0.536 112 Q N 0.759 120.493 119.800 -0.111 0.000 2.271 112 Q HA 0.439 4.775 4.340 -0.006 0.000 0.258 112 Q C 0.150 176.057 176.000 -0.156 0.000 0.936 112 Q CA -0.475 55.237 55.803 -0.150 0.000 0.909 112 Q CB 1.012 29.631 28.738 -0.199 0.000 1.253 112 Q HN 0.574 nan 8.270 nan 0.000 0.440 113 H N 1.360 120.344 119.070 -0.144 0.000 2.547 113 H HA 0.315 4.868 4.556 -0.005 0.000 0.362 113 H C -0.432 174.825 175.328 -0.118 0.000 1.181 113 H CA 0.264 56.275 56.048 -0.063 0.000 1.376 113 H CB 0.703 30.405 29.762 -0.100 0.000 1.488 113 H HN 0.387 nan 8.280 nan 0.000 0.583 114 F N -1.136 118.896 119.950 0.137 0.000 2.557 114 F HA 0.306 4.829 4.527 -0.007 0.000 0.336 114 F C 1.450 177.308 175.800 0.097 0.000 1.058 114 F CA -0.318 57.748 58.000 0.109 0.000 0.988 114 F CB 0.948 39.994 39.000 0.077 0.000 1.275 114 F HN 0.602 nan 8.300 nan 0.000 0.488 115 A N 1.026 123.979 122.820 0.222 0.000 1.908 115 A HA 0.326 4.643 4.320 -0.006 0.000 0.218 115 A C 0.810 178.449 177.584 0.092 0.000 1.181 115 A CA 1.963 54.042 52.037 0.071 0.000 0.627 115 A CB -0.613 18.398 19.000 0.020 0.000 0.818 115 A HN 0.872 nan 8.150 nan 0.000 0.445 116 A N -2.161 120.755 122.820 0.161 0.000 2.557 116 A HA 0.690 5.007 4.320 -0.006 0.000 0.292 116 A C -0.958 176.743 177.584 0.195 0.000 1.139 116 A CA -0.043 52.111 52.037 0.194 0.000 0.665 116 A CB 0.802 19.931 19.000 0.216 0.000 1.285 116 A HN 0.283 nan 8.150 nan 0.000 0.433 117 E N -0.426 119.904 120.200 0.216 0.000 2.304 117 E HA 0.514 4.861 4.350 -0.006 0.000 0.277 117 E C -2.156 174.522 176.600 0.130 0.000 0.898 117 E CA -0.577 55.919 56.400 0.160 0.000 0.764 117 E CB 1.863 31.639 29.700 0.128 0.000 1.216 117 E HN 0.751 nan 8.360 nan 0.000 0.419 118 L N 4.268 125.588 121.223 0.161 0.000 2.309 118 L HA 0.483 4.819 4.340 -0.006 0.000 0.282 118 L C -1.476 175.503 176.870 0.182 0.000 1.036 118 L CA -0.113 54.827 54.840 0.167 0.000 0.806 118 L CB 1.139 43.373 42.059 0.291 0.000 1.220 118 L HN 0.649 nan 8.230 nan 0.000 0.429 119 H N 5.483 124.586 119.070 0.054 0.000 2.589 119 H HA 0.505 5.058 4.556 -0.005 0.000 0.335 119 H C -0.850 174.419 175.328 -0.098 0.000 1.019 119 H CA -0.765 55.285 56.048 0.003 0.000 1.213 119 H CB 1.630 31.352 29.762 -0.067 0.000 1.472 119 H HN 0.508 nan 8.280 nan 0.000 0.508 120 I N 4.713 125.377 120.570 0.156 0.000 2.330 120 I HA 0.157 4.324 4.170 -0.006 0.000 0.286 120 I C -0.309 175.852 176.117 0.074 0.000 1.025 120 I CA -0.771 60.569 61.300 0.067 0.000 1.197 120 I CB 1.179 39.263 38.000 0.141 0.000 1.358 120 I HN 0.258 nan 8.210 nan 0.000 0.467 121 V N 6.009 125.915 119.914 -0.014 0.000 2.498 121 V HA 0.282 4.398 4.120 -0.006 0.000 0.279 121 V C -0.321 175.717 176.094 -0.093 0.000 1.048 121 V CA -0.336 61.978 62.300 0.023 0.000 0.967 121 V CB 0.755 32.636 31.823 0.098 0.000 0.988 121 V HN 0.604 nan 8.190 nan 0.000 0.473 122 H N 2.809 121.917 119.070 0.063 0.000 2.865 122 H HA 0.721 5.274 4.556 -0.006 0.000 0.372 122 H C -0.846 174.635 175.328 0.254 0.000 1.173 122 H CA -0.642 55.486 56.048 0.133 0.000 1.147 122 H CB 1.758 31.588 29.762 0.114 0.000 1.805 122 H HN 0.707 nan 8.280 nan 0.000 0.553 123 Y N -1.300 119.200 120.300 0.333 0.000 2.570 123 Y HA 0.429 4.975 4.550 -0.006 0.000 0.345 123 Y C -0.244 175.747 175.900 0.151 0.000 1.014 123 Y CA -1.416 56.844 58.100 0.266 0.000 1.063 123 Y CB 1.107 39.647 38.460 0.135 0.000 1.272 123 Y HN 0.487 nan 8.280 nan 0.000 0.477 124 N N 1.732 120.478 118.700 0.076 0.000 2.406 124 N HA -0.013 4.723 4.740 -0.006 0.000 0.269 124 N C 0.532 175.988 175.510 -0.091 0.000 1.210 124 N CA 0.681 53.475 53.050 -0.427 0.000 0.966 124 N CB 0.649 38.987 38.487 -0.248 0.000 1.293 124 N HN 0.830 nan 8.380 nan 0.000 0.491 125 S N 1.585 117.104 115.700 -0.302 0.000 2.522 125 S HA -0.013 4.453 4.470 -0.006 0.000 0.227 125 S C 0.879 175.410 174.600 -0.115 0.000 0.986 125 S CA 0.278 58.412 58.200 -0.110 0.000 0.929 125 S CB 0.327 63.370 63.200 -0.263 0.000 0.769 125 S HN 0.385 nan 8.310 nan 0.000 0.529 126 D N 1.556 121.827 120.400 -0.214 0.000 2.234 126 D HA 0.169 4.806 4.640 -0.006 0.000 0.205 126 D C 1.612 177.768 176.300 -0.239 0.000 0.962 126 D CA 0.710 54.591 54.000 -0.197 0.000 0.855 126 D CB 0.033 40.711 40.800 -0.203 0.000 0.951 126 D HN 0.420 nan 8.370 nan 0.000 0.500 127 L N -1.610 119.390 121.223 -0.371 0.000 2.609 127 L HA 0.158 4.495 4.340 -0.006 0.000 0.230 127 L C -0.134 176.241 176.870 -0.824 0.000 1.064 127 L CA 0.124 54.561 54.840 -0.671 0.000 0.873 127 L CB 0.417 41.867 42.059 -1.014 0.000 1.139 127 L HN -0.104 nan 8.230 nan 0.000 0.490 128 Y N -0.823 119.496 120.300 0.032 0.000 2.536 128 Y HA 0.351 4.897 4.550 -0.006 0.000 0.347 128 Y C -1.699 174.261 175.900 0.100 0.000 1.000 128 Y CA -2.015 56.118 58.100 0.055 0.000 1.051 128 Y CB 0.825 39.319 38.460 0.057 0.000 1.259 128 Y HN -0.282 nan 8.280 nan 0.000 0.468 129 P HA -0.053 nan 4.420 nan 0.000 0.222 129 P C -0.726 176.567 177.300 -0.013 0.000 1.153 129 P CA 1.381 64.540 63.100 0.098 0.000 0.798 129 P CB 0.601 32.330 31.700 0.048 0.000 0.796 130 D N -3.308 116.958 120.400 -0.223 0.000 2.665 130 D HA 0.432 5.068 4.640 -0.006 0.000 0.287 130 D C 0.697 176.483 176.300 -0.858 0.000 1.266 130 D CA -0.632 52.938 54.000 -0.716 0.000 0.830 130 D CB 0.050 40.645 40.800 -0.342 0.000 1.356 130 D HN -0.141 nan 8.370 nan 0.000 0.437 131 A N 0.151 122.406 122.820 -0.942 0.000 1.933 131 A HA -0.094 4.223 4.320 -0.006 0.000 0.218 131 A C 1.936 179.395 177.584 -0.209 0.000 1.175 131 A CA 2.004 53.793 52.037 -0.413 0.000 0.628 131 A CB -1.087 17.809 19.000 -0.173 0.000 0.814 131 A HN 0.447 nan 8.150 nan 0.000 0.444 132 S N -0.176 115.409 115.700 -0.191 0.000 2.359 132 S HA -0.193 4.274 4.470 -0.006 0.000 0.224 132 S C 2.273 176.796 174.600 -0.129 0.000 1.035 132 S CA 2.163 60.291 58.200 -0.120 0.000 1.018 132 S CB -0.775 62.371 63.200 -0.091 0.000 0.876 132 S HN 0.916 nan 8.310 nan 0.000 0.448 133 T N 0.397 114.863 114.554 -0.146 0.000 2.904 133 T HA 0.168 4.514 4.350 -0.006 0.000 0.267 133 T C 1.811 176.326 174.700 -0.309 0.000 1.059 133 T CA 0.994 63.004 62.100 -0.150 0.000 1.137 133 T CB -0.376 68.453 68.868 -0.066 0.000 0.879 133 T HN 0.329 nan 8.240 nan 0.000 0.467 134 A N 2.142 124.757 122.820 -0.341 0.000 2.016 134 A HA 0.098 4.414 4.320 -0.006 0.000 0.217 134 A C 2.701 180.087 177.584 -0.330 0.000 1.162 134 A CA 1.624 53.324 52.037 -0.562 0.000 0.662 134 A CB -1.022 17.904 19.000 -0.123 0.000 0.812 134 A HN 0.740 nan 8.150 nan 0.000 0.450 135 S N 2.027 117.621 115.700 -0.177 0.000 2.392 135 S HA -0.236 4.231 4.470 -0.006 0.000 0.232 135 S C 1.270 175.809 174.600 -0.103 0.000 1.041 135 S CA 1.511 59.650 58.200 -0.103 0.000 1.026 135 S CB -0.643 62.513 63.200 -0.074 0.000 0.845 135 S HN 0.783 nan 8.310 nan 0.000 0.465 136 N N 0.953 119.574 118.700 -0.132 0.000 2.328 136 N HA 0.249 4.985 4.740 -0.006 0.000 0.247 136 N C -0.584 174.863 175.510 -0.106 0.000 1.165 136 N CA -0.423 52.573 53.050 -0.091 0.000 0.873 136 N CB 0.220 38.669 38.487 -0.064 0.000 1.125 136 N HN 0.447 nan 8.380 nan 0.000 0.513 137 K N -0.295 119.997 120.400 -0.179 0.000 2.395 137 K HA 0.290 4.606 4.320 -0.006 0.000 0.247 137 K C -0.492 176.086 176.600 -0.036 0.000 0.973 137 K CA -0.854 55.342 56.287 -0.153 0.000 0.828 137 K CB 1.965 34.235 32.500 -0.384 0.000 1.272 137 K HN -0.025 nan 8.250 nan 0.000 0.439 138 S N 1.549 117.295 115.700 0.077 0.000 2.593 138 S HA -0.086 4.381 4.470 -0.006 0.000 0.300 138 S C -0.048 174.666 174.600 0.191 0.000 1.267 138 S CA 0.704 58.978 58.200 0.123 0.000 1.065 138 S CB -0.331 62.945 63.200 0.127 0.000 0.807 138 S HN 0.653 nan 8.310 nan 0.000 0.499 139 E N 1.925 122.219 120.200 0.157 0.000 2.403 139 E HA -0.253 4.094 4.350 -0.006 0.000 0.241 139 E C 1.001 177.788 176.600 0.312 0.000 1.201 139 E CA 0.495 57.023 56.400 0.214 0.000 0.721 139 E CB -1.888 27.936 29.700 0.207 0.000 1.245 139 E HN 0.832 nan 8.360 nan 0.000 0.392 140 G N -0.321 108.609 108.800 0.217 0.000 2.421 140 G HA2 0.117 4.074 3.960 -0.006 0.000 0.217 140 G HA3 0.117 4.074 3.960 -0.006 0.000 0.217 140 G C 0.643 175.717 174.900 0.290 0.000 1.143 140 G CA 0.359 45.572 45.100 0.189 0.000 0.784 140 G HN 0.142 nan 8.290 nan 0.000 0.541 141 L N -0.631 120.732 121.223 0.232 0.000 2.333 141 L HA 0.771 5.108 4.340 -0.006 0.000 0.263 141 L C -0.701 176.134 176.870 -0.059 0.000 1.014 141 L CA -1.185 53.760 54.840 0.176 0.000 0.820 141 L CB 2.543 44.610 42.059 0.013 0.000 1.352 141 L HN 0.001 nan 8.230 nan 0.000 0.421 142 A N 1.637 124.340 122.820 -0.195 0.000 2.402 142 A HA 0.775 5.092 4.320 -0.006 0.000 0.291 142 A C -1.287 176.087 177.584 -0.351 0.000 1.051 142 A CA -0.435 51.284 52.037 -0.530 0.000 0.716 142 A CB 1.645 20.019 19.000 -1.043 0.000 1.223 142 A HN 0.329 nan 8.150 nan 0.000 0.425 143 V N 3.412 122.986 119.914 -0.567 0.000 2.555 143 V HA 0.482 4.598 4.120 -0.006 0.000 0.302 143 V C -0.287 175.622 176.094 -0.309 0.000 1.038 143 V CA -0.476 61.535 62.300 -0.481 0.000 0.887 143 V CB 1.695 32.883 31.823 -1.059 0.000 0.991 143 V HN 0.787 nan 8.190 nan 0.000 0.434 144 L N 3.964 125.172 121.223 -0.025 0.000 2.295 144 L HA 0.817 5.154 4.340 -0.006 0.000 0.285 144 L C 0.243 177.252 176.870 0.231 0.000 1.035 144 L CA -0.424 54.443 54.840 0.046 0.000 0.806 144 L CB 1.594 43.795 42.059 0.236 0.000 1.214 144 L HN 0.750 nan 8.230 nan 0.000 0.426 145 A N 3.893 126.853 122.820 0.234 0.000 2.318 145 A HA 0.750 5.066 4.320 -0.006 0.000 0.317 145 A C -0.726 177.075 177.584 0.362 0.000 1.159 145 A CA -0.478 51.826 52.037 0.444 0.000 0.799 145 A CB 1.493 20.777 19.000 0.474 0.000 1.194 145 A HN 0.413 nan 8.150 nan 0.000 0.479 146 V N 4.201 124.337 119.914 0.371 0.000 2.409 146 V HA 0.305 4.421 4.120 -0.006 0.000 0.291 146 V C -0.093 176.098 176.094 0.161 0.000 1.020 146 V CA -0.330 62.156 62.300 0.311 0.000 0.848 146 V CB 1.240 33.248 31.823 0.309 0.000 0.990 146 V HN 0.802 nan 8.190 nan 0.000 0.430 147 L N 5.978 127.210 121.223 0.014 0.000 2.380 147 L HA 0.507 4.843 4.340 -0.006 0.000 0.273 147 L C -0.376 176.447 176.870 -0.078 0.000 1.138 147 L CA 0.049 54.787 54.840 -0.171 0.000 0.832 147 L CB 0.802 42.410 42.059 -0.752 0.000 1.124 147 L HN 0.470 nan 8.230 nan 0.000 0.454 148 I N 2.888 123.484 120.570 0.043 0.000 2.433 148 I HA 0.340 4.507 4.170 -0.006 0.000 0.292 148 I C -0.256 175.968 176.117 0.178 0.000 1.001 148 I CA -0.457 60.873 61.300 0.051 0.000 1.119 148 I CB 1.911 39.908 38.000 -0.005 0.000 1.289 148 I HN 0.688 nan 8.210 nan 0.000 0.438 149 E N 6.065 126.350 120.200 0.141 0.000 2.359 149 E HA 0.532 4.878 4.350 -0.006 0.000 0.266 149 E C -1.000 175.628 176.600 0.046 0.000 0.920 149 E CA -1.099 55.392 56.400 0.152 0.000 0.788 149 E CB 2.515 32.349 29.700 0.223 0.000 1.279 149 E HN 0.483 nan 8.360 nan 0.000 0.438 150 M N 1.658 121.274 119.600 0.026 0.000 2.217 150 M HA 0.418 4.894 4.480 -0.006 0.000 0.354 150 M C -0.223 176.084 176.300 0.013 0.000 1.225 150 M CA 0.614 55.914 55.300 0.001 0.000 1.137 150 M CB 0.431 33.022 32.600 -0.015 0.000 1.576 150 M HN 0.885 nan 8.290 nan 0.000 0.461 151 G N 1.931 110.739 108.800 0.012 0.000 2.637 151 G HA2 0.202 4.158 3.960 -0.006 0.000 0.112 151 G HA3 0.202 4.158 3.960 -0.006 0.000 0.112 151 G C -1.156 173.766 174.900 0.037 0.000 1.181 151 G CA -0.016 45.097 45.100 0.022 0.000 1.150 151 G HN 0.802 nan 8.290 nan 0.000 0.561 152 S N -0.105 115.618 115.700 0.039 0.000 2.585 152 S HA 0.528 4.995 4.470 -0.006 0.000 0.273 152 S C -0.013 174.646 174.600 0.099 0.000 1.339 152 S CA -0.359 57.885 58.200 0.073 0.000 1.028 152 S CB 1.021 64.257 63.200 0.061 0.000 0.906 152 S HN 1.110 nan 8.310 nan 0.000 0.528 153 F N 2.475 122.429 119.950 0.007 0.000 2.572 153 F HA 0.242 4.766 4.527 -0.005 0.000 0.370 153 F C 0.582 176.396 175.800 0.024 0.000 1.103 153 F CA -0.035 57.975 58.000 0.016 0.000 1.286 153 F CB 0.277 39.284 39.000 0.012 0.000 1.105 153 F HN 0.719 nan 8.300 nan 0.000 0.583 154 N N 7.788 126.020 118.700 -0.779 0.000 2.626 154 N HA 0.292 5.029 4.740 -0.006 0.000 0.242 154 N C -2.233 172.809 175.510 -0.779 0.000 1.005 154 N CA -1.985 50.748 53.050 -0.529 0.000 0.905 154 N CB 1.630 39.970 38.487 -0.246 0.000 1.128 154 N HN 0.271 nan 8.380 nan 0.000 0.512 155 P HA -0.055 nan 4.420 nan 0.000 0.218 155 P C 1.054 178.197 177.300 -0.262 0.000 1.148 155 P CA 1.098 64.031 63.100 -0.278 0.000 0.822 155 P CB 0.522 32.214 31.700 -0.013 0.000 0.784 156 S N -1.882 113.683 115.700 -0.225 0.000 2.368 156 S HA -0.141 4.325 4.470 -0.006 0.000 0.224 156 S C 1.709 176.042 174.600 -0.446 0.000 1.029 156 S CA 1.077 59.106 58.200 -0.284 0.000 0.988 156 S CB -1.159 61.961 63.200 -0.134 0.000 0.838 156 S HN 0.174 nan 8.310 nan 0.000 0.462 157 Y N 1.589 121.620 120.300 -0.449 0.000 2.352 157 Y HA -0.050 4.497 4.550 -0.006 0.000 0.292 157 Y C 2.117 177.523 175.900 -0.823 0.000 1.136 157 Y CA 0.729 58.432 58.100 -0.662 0.000 1.227 157 Y CB -0.303 37.775 38.460 -0.637 0.000 0.991 157 Y HN 0.192 nan 8.280 nan 0.000 0.545 158 D N -0.315 119.852 120.400 -0.390 0.000 2.312 158 D HA -0.096 4.540 4.640 -0.006 0.000 0.211 158 D C 1.596 177.766 176.300 -0.218 0.000 0.964 158 D CA 0.807 54.693 54.000 -0.189 0.000 0.877 158 D CB 0.023 40.802 40.800 -0.036 0.000 0.924 158 D HN 0.209 nan 8.370 nan 0.000 0.515 159 K N -0.531 119.613 120.400 -0.427 0.000 2.362 159 K HA -0.024 4.293 4.320 -0.006 0.000 0.200 159 K C 1.539 177.994 176.600 -0.241 0.000 1.046 159 K CA 0.605 56.607 56.287 -0.475 0.000 0.952 159 K CB 0.375 32.202 32.500 -1.122 0.000 0.753 159 K HN 0.303 nan 8.250 nan 0.000 0.466 160 I N -0.867 119.538 120.570 -0.274 0.000 2.899 160 I HA -0.091 4.076 4.170 -0.006 0.000 0.257 160 I C 1.353 177.560 176.117 0.150 0.000 1.115 160 I CA 0.266 61.541 61.300 -0.042 0.000 1.451 160 I CB -0.005 37.888 38.000 -0.179 0.000 1.251 160 I HN -0.053 nan 8.210 nan 0.000 0.456 161 F N 1.702 121.671 119.950 0.033 0.000 2.250 161 F HA -0.185 4.339 4.527 -0.006 0.000 0.301 161 F C 2.894 178.696 175.800 0.004 0.000 1.077 161 F CA 1.124 59.132 58.000 0.013 0.000 1.348 161 F CB -1.580 37.415 39.000 -0.007 0.000 1.040 161 F HN 0.148 nan 8.300 nan 0.000 0.509 162 S N -1.299 114.478 115.700 0.129 0.000 2.507 162 S HA -0.154 4.312 4.470 -0.006 0.000 0.235 162 S C 1.452 175.962 174.600 -0.150 0.000 0.988 162 S CA 1.044 59.219 58.200 -0.042 0.000 0.944 162 S CB -0.824 62.274 63.200 -0.170 0.000 0.762 162 S HN 0.504 nan 8.310 nan 0.000 0.526 163 H N 0.312 119.442 119.070 0.100 0.000 2.586 163 H HA 0.360 4.913 4.556 -0.006 0.000 0.273 163 H C 1.649 177.072 175.328 0.159 0.000 0.997 163 H CA 0.054 56.161 56.048 0.099 0.000 1.177 163 H CB 0.090 29.890 29.762 0.064 0.000 1.471 163 H HN 0.370 nan 8.280 nan 0.000 0.538 164 L N 0.687 122.044 121.223 0.223 0.000 2.043 164 L HA -0.218 4.118 4.340 -0.006 0.000 0.212 164 L C 2.120 179.057 176.870 0.113 0.000 1.075 164 L CA 1.197 56.119 54.840 0.135 0.000 0.752 164 L CB -0.199 41.880 42.059 0.034 0.000 0.891 164 L HN 0.171 nan 8.230 nan 0.000 0.432 165 Q N -0.908 118.974 119.800 0.137 0.000 2.541 165 Q HA -0.139 4.198 4.340 -0.006 0.000 0.215 165 Q C 1.085 177.087 176.000 0.004 0.000 0.977 165 Q CA 1.068 56.910 55.803 0.065 0.000 0.934 165 Q CB -0.237 28.530 28.738 0.048 0.000 0.988 165 Q HN 0.621 nan 8.270 nan 0.000 0.521 166 H N -1.427 117.697 119.070 0.089 0.000 2.652 166 H HA 0.130 4.683 4.556 -0.006 0.000 0.274 166 H C 0.748 176.138 175.328 0.103 0.000 1.021 166 H CA 0.150 56.264 56.048 0.110 0.000 1.187 166 H CB 0.895 30.743 29.762 0.144 0.000 1.505 166 H HN 0.037 nan 8.280 nan 0.000 0.530 167 V N -2.458 117.552 119.914 0.161 0.000 2.967 167 V HA 0.250 4.367 4.120 -0.006 0.000 0.364 167 V C 1.016 177.142 176.094 0.053 0.000 1.373 167 V CA -0.568 61.802 62.300 0.116 0.000 1.193 167 V CB 0.593 32.483 31.823 0.112 0.000 1.236 167 V HN 0.046 nan 8.190 nan 0.000 0.582 168 K N 0.419 120.808 120.400 -0.017 0.000 2.103 168 K HA 0.012 4.329 4.320 -0.006 0.000 0.207 168 K C -0.115 176.247 176.600 -0.396 0.000 1.048 168 K CA 1.668 57.812 56.287 -0.237 0.000 0.930 168 K CB -0.111 32.131 32.500 -0.430 0.000 0.716 168 K HN 0.645 nan 8.250 nan 0.000 0.444 169 Y N 0.573 120.941 120.300 0.114 0.000 2.549 169 Y HA 0.229 4.775 4.550 -0.006 0.000 0.339 169 Y C 0.099 176.037 175.900 0.063 0.000 1.053 169 Y CA -1.395 56.761 58.100 0.093 0.000 1.105 169 Y CB 0.925 39.414 38.460 0.048 0.000 1.258 169 Y HN -0.237 nan 8.280 nan 0.000 0.478 170 K N 0.821 121.311 120.400 0.151 0.000 2.511 170 K HA 0.184 4.500 4.320 -0.006 0.000 0.280 170 K C 1.021 177.689 176.600 0.113 0.000 1.008 170 K CA 1.529 57.817 56.287 0.002 0.000 1.050 170 K CB -0.337 31.997 32.500 -0.277 0.000 0.889 170 K HN 0.992 nan 8.250 nan 0.000 0.484 171 G N 2.492 111.346 108.800 0.090 0.000 2.241 171 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.244 171 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.244 171 G C -0.115 174.848 174.900 0.105 0.000 0.998 171 G CA 0.167 45.341 45.100 0.124 0.000 0.621 171 G HN 0.664 nan 8.290 nan 0.000 0.519 172 Q N 0.823 120.697 119.800 0.122 0.000 2.421 172 Q HA 0.543 4.879 4.340 -0.006 0.000 0.255 172 Q C -0.016 176.022 176.000 0.063 0.000 1.013 172 Q CA 0.522 56.390 55.803 0.109 0.000 0.895 172 Q CB 0.674 29.503 28.738 0.150 0.000 1.271 172 Q HN 0.653 nan 8.270 nan 0.000 0.460 173 E N -0.390 119.831 120.200 0.036 0.000 2.393 173 E HA 0.779 5.126 4.350 -0.006 0.000 0.273 173 E C -1.560 175.001 176.600 -0.066 0.000 0.918 173 E CA -0.819 55.549 56.400 -0.053 0.000 0.773 173 E CB 2.123 31.741 29.700 -0.137 0.000 1.275 173 E HN 0.624 nan 8.360 nan 0.000 0.451 174 A N 1.075 123.784 122.820 -0.184 0.000 2.594 174 A HA 0.739 5.056 4.320 -0.006 0.000 0.291 174 A C -1.859 175.498 177.584 -0.379 0.000 1.105 174 A CA -0.690 51.270 52.037 -0.128 0.000 0.694 174 A CB 0.840 19.867 19.000 0.045 0.000 1.291 174 A HN 0.428 nan 8.150 nan 0.000 0.410 175 F N 0.472 120.384 119.950 -0.063 0.000 2.436 175 F HA 0.571 5.095 4.527 -0.005 0.000 0.340 175 F C 0.100 175.776 175.800 -0.207 0.000 1.113 175 F CA -0.564 57.385 58.000 -0.086 0.000 1.022 175 F CB 2.209 41.183 39.000 -0.043 0.000 1.128 175 F HN 0.243 nan 8.300 nan 0.000 0.466 176 V N 4.857 124.767 119.914 -0.006 0.000 2.384 176 V HA 0.385 4.501 4.120 -0.006 0.000 0.287 176 V C -2.285 173.947 176.094 0.231 0.000 1.020 176 V CA -2.262 60.004 62.300 -0.057 0.000 0.850 176 V CB 1.628 33.421 31.823 -0.050 0.000 0.987 176 V HN 0.502 nan 8.190 nan 0.000 0.436 177 P HA 0.156 nan 4.420 nan 0.000 0.269 177 P C 0.449 177.984 177.300 0.390 0.000 1.209 177 P CA 0.249 63.514 63.100 0.276 0.000 0.776 177 P CB 0.551 32.370 31.700 0.198 0.000 0.876 178 G N 2.291 111.361 108.800 0.450 0.000 2.484 178 G HA2 0.393 4.350 3.960 -0.006 0.000 0.235 178 G HA3 0.393 4.350 3.960 -0.006 0.000 0.235 178 G C -0.653 174.380 174.900 0.221 0.000 1.282 178 G CA -0.031 45.239 45.100 0.283 0.000 0.857 178 G HN 0.522 nan 8.290 nan 0.000 0.571 179 F N -0.460 119.441 119.950 -0.082 0.000 2.715 179 F HA 0.564 5.087 4.527 -0.006 0.000 0.318 179 F C -0.582 175.152 175.800 -0.110 0.000 1.141 179 F CA -1.873 56.085 58.000 -0.070 0.000 0.950 179 F CB 1.404 40.362 39.000 -0.070 0.000 1.374 179 F HN 0.351 nan 8.300 nan 0.000 0.477 180 N N 2.112 120.846 118.700 0.058 0.000 2.402 180 N HA 0.160 4.897 4.740 -0.006 0.000 0.259 180 N C 0.894 176.314 175.510 -0.151 0.000 1.167 180 N CA -0.219 52.794 53.050 -0.062 0.000 0.949 180 N CB 0.238 38.750 38.487 0.042 0.000 1.212 180 N HN 0.676 nan 8.380 nan 0.000 0.493 181 I N 2.171 122.501 120.570 -0.399 0.000 2.423 181 I HA -0.205 3.962 4.170 -0.006 0.000 0.254 181 I C 1.877 177.950 176.117 -0.072 0.000 1.151 181 I CA 0.901 61.972 61.300 -0.383 0.000 1.421 181 I CB -0.866 36.808 38.000 -0.544 0.000 1.079 181 I HN 0.680 nan 8.210 nan 0.000 0.431 182 E N 1.215 121.440 120.200 0.042 0.000 2.265 182 E HA -0.218 4.128 4.350 -0.006 0.000 0.196 182 E C 1.786 178.328 176.600 -0.097 0.000 0.996 182 E CA 0.795 57.157 56.400 -0.063 0.000 0.832 182 E CB 0.071 29.722 29.700 -0.082 0.000 0.756 182 E HN 0.491 nan 8.360 nan 0.000 0.491 183 E N -0.194 119.986 120.200 -0.033 0.000 2.338 183 E HA -0.124 4.222 4.350 -0.006 0.000 0.197 183 E C 1.534 178.109 176.600 -0.041 0.000 1.007 183 E CA 0.459 56.850 56.400 -0.015 0.000 0.849 183 E CB 0.116 29.844 29.700 0.047 0.000 0.774 183 E HN 0.395 nan 8.360 nan 0.000 0.506 184 L N 0.614 121.775 121.223 -0.104 0.000 2.558 184 L HA 0.124 4.461 4.340 -0.006 0.000 0.225 184 L C 0.694 177.569 176.870 0.008 0.000 1.128 184 L CA -0.083 54.653 54.840 -0.175 0.000 0.868 184 L CB 0.007 41.816 42.059 -0.417 0.000 1.006 184 L HN 0.042 nan 8.230 nan 0.000 0.454 185 L N 0.981 122.132 121.223 -0.121 0.000 2.418 185 L HA 0.224 4.561 4.340 -0.006 0.000 0.265 185 L C -1.218 175.534 176.870 -0.197 0.000 1.143 185 L CA -1.532 53.153 54.840 -0.258 0.000 0.809 185 L CB 0.503 42.231 42.059 -0.552 0.000 1.124 185 L HN -0.149 nan 8.230 nan 0.000 0.456 186 P HA -0.020 nan 4.420 nan 0.000 0.214 186 P C -0.329 176.875 177.300 -0.159 0.000 1.110 186 P CA -0.059 62.957 63.100 -0.140 0.000 0.659 186 P CB 0.074 31.721 31.700 -0.088 0.000 0.803 187 R N 0.625 121.100 120.500 -0.042 0.000 1.532 187 R HA -0.124 4.212 4.340 -0.006 0.000 0.182 187 R C 1.200 177.521 176.300 0.035 0.000 0.534 187 R CA 0.691 56.788 56.100 -0.006 0.000 0.334 187 R CB -1.833 28.456 30.300 -0.018 0.000 1.580 187 R HN 0.531 nan 8.270 nan 0.000 0.572 188 T N -3.194 111.367 114.554 0.011 0.000 3.025 188 T HA -0.109 4.237 4.350 -0.006 0.000 0.270 188 T C 1.890 176.860 174.700 0.450 0.000 1.126 188 T CA 0.876 63.024 62.100 0.080 0.000 1.105 188 T CB 0.102 68.919 68.868 -0.085 0.000 0.884 188 T HN 0.498 nan 8.240 nan 0.000 0.522 189 A N 1.374 124.367 122.820 0.288 0.000 2.121 189 A HA 0.050 4.366 4.320 -0.006 0.000 0.218 189 A C 1.107 178.842 177.584 0.253 0.000 1.154 189 A CA 0.446 52.661 52.037 0.297 0.000 0.679 189 A CB -0.274 18.816 19.000 0.148 0.000 0.795 189 A HN 0.694 nan 8.150 nan 0.000 0.458 190 E N -0.267 120.072 120.200 0.230 0.000 2.109 190 E HA 0.502 4.848 4.350 -0.006 0.000 0.278 190 E C -1.186 175.576 176.600 0.270 0.000 0.954 190 E CA -0.464 56.010 56.400 0.123 0.000 0.779 190 E CB 0.671 30.322 29.700 -0.083 0.000 1.093 190 E HN 0.595 nan 8.360 nan 0.000 0.401 191 Y N 0.344 120.828 120.300 0.307 0.000 2.689 191 Y HA 0.488 5.034 4.550 -0.007 0.000 0.333 191 Y C -1.626 174.352 175.900 0.131 0.000 1.208 191 Y CA -1.582 56.635 58.100 0.195 0.000 1.055 191 Y CB 0.611 39.122 38.460 0.086 0.000 1.304 191 Y HN 0.234 nan 8.280 nan 0.000 0.455 192 Y N 0.925 121.488 120.300 0.438 0.000 2.361 192 Y HA 0.754 5.300 4.550 -0.006 0.000 0.332 192 Y C -0.006 176.099 175.900 0.341 0.000 1.101 192 Y CA -0.592 57.678 58.100 0.284 0.000 1.137 192 Y CB 1.810 40.365 38.460 0.159 0.000 1.207 192 Y HN 0.629 nan 8.280 nan 0.000 0.463 193 R N 3.171 123.959 120.500 0.479 0.000 2.574 193 R HA 0.566 4.903 4.340 -0.006 0.000 0.288 193 R C -2.147 174.422 176.300 0.448 0.000 1.004 193 R CA -1.133 55.204 56.100 0.396 0.000 0.895 193 R CB 0.730 31.259 30.300 0.382 0.000 1.191 193 R HN 0.688 nan 8.270 nan 0.000 0.444 194 Y N -0.668 119.759 120.300 0.213 0.000 2.641 194 Y HA 0.533 5.079 4.550 -0.007 0.000 0.333 194 Y C -1.357 174.695 175.900 0.254 0.000 1.174 194 Y CA -1.307 56.932 58.100 0.231 0.000 1.057 194 Y CB 1.321 39.880 38.460 0.165 0.000 1.322 194 Y HN 0.491 nan 8.280 nan 0.000 0.457 195 R N 1.862 122.506 120.500 0.240 0.000 2.265 195 R HA 0.647 4.983 4.340 -0.006 0.000 0.314 195 R C -0.066 176.369 176.300 0.225 0.000 1.053 195 R CA 0.182 56.363 56.100 0.136 0.000 0.931 195 R CB 1.191 31.596 30.300 0.175 0.000 1.024 195 R HN 1.006 nan 8.270 nan 0.000 0.457 196 G N 0.488 109.392 108.800 0.173 0.000 3.107 196 G HA2 0.443 4.399 3.960 -0.006 0.000 0.233 196 G HA3 0.443 4.399 3.960 -0.006 0.000 0.233 196 G C -1.036 174.058 174.900 0.324 0.000 1.168 196 G CA -0.306 45.008 45.100 0.355 0.000 0.801 196 G HN 0.571 nan 8.290 nan 0.000 0.605 197 S N -1.522 114.440 115.700 0.436 0.000 2.732 197 S HA 0.720 5.187 4.470 -0.006 0.000 0.293 197 S C -0.578 174.249 174.600 0.378 0.000 1.159 197 S CA -0.747 57.630 58.200 0.296 0.000 0.847 197 S CB 1.126 64.444 63.200 0.197 0.000 1.169 197 S HN 0.582 nan 8.310 nan 0.000 0.501 198 L N 1.592 122.928 121.223 0.188 0.000 2.456 198 L HA 0.264 4.600 4.340 -0.006 0.000 0.272 198 L C 1.659 178.638 176.870 0.182 0.000 1.189 198 L CA 0.026 54.967 54.840 0.169 0.000 0.846 198 L CB 0.857 42.924 42.059 0.012 0.000 1.111 198 L HN 1.089 nan 8.230 nan 0.000 0.475 199 T N -3.160 111.542 114.554 0.247 0.000 3.144 199 T HA 0.074 4.421 4.350 -0.006 0.000 0.249 199 T C 0.485 175.252 174.700 0.111 0.000 1.089 199 T CA 0.077 62.297 62.100 0.200 0.000 0.989 199 T CB -0.405 68.588 68.868 0.208 0.000 0.992 199 T HN 0.728 nan 8.240 nan 0.000 0.540 200 T N -1.419 113.025 114.554 -0.184 0.000 2.906 200 T HA 0.630 4.976 4.350 -0.006 0.000 0.295 200 T C -3.426 170.596 174.700 -1.130 0.000 1.075 200 T CA -2.422 59.157 62.100 -0.869 0.000 1.005 200 T CB 1.746 70.196 68.868 -0.695 0.000 1.136 200 T HN -0.242 nan 8.240 nan 0.000 0.498 201 P HA 0.175 nan 4.420 nan 0.000 0.265 201 P C -2.004 174.665 177.300 -1.051 0.000 1.187 201 P CA -0.899 61.151 63.100 -1.749 0.000 0.766 201 P CB -0.050 29.876 31.700 -2.956 0.000 0.820 202 P HA 0.068 nan 4.420 nan 0.000 0.245 202 P C -0.461 176.718 177.300 -0.202 0.000 1.212 202 P CA 0.218 63.131 63.100 -0.310 0.000 0.774 202 P CB -0.419 31.288 31.700 0.010 0.000 0.999 203 c N -2.164 116.283 118.600 -0.256 0.000 4.356 203 c HA -0.172 4.395 4.570 -0.006 0.000 0.296 203 c C 0.272 174.358 174.090 -0.007 0.000 1.424 203 c CA -0.558 55.715 56.329 -0.093 0.000 2.000 203 c CB -3.468 39.024 42.510 -0.030 0.000 1.262 203 c HN 0.425 nan 8.230 nan 0.000 0.789 204 N N 2.300 120.988 118.700 -0.019 0.000 2.412 204 N HA 0.255 4.992 4.740 -0.006 0.000 0.258 204 N C -1.440 174.095 175.510 0.042 0.000 1.236 204 N CA -0.381 52.674 53.050 0.009 0.000 0.882 204 N CB 0.591 39.071 38.487 -0.013 0.000 1.066 204 N HN 0.429 nan 8.380 nan 0.000 0.465 205 P HA 0.048 nan 4.420 nan 0.000 0.218 205 P C -0.421 176.919 177.300 0.066 0.000 1.793 205 P CA 0.053 63.205 63.100 0.086 0.000 0.941 205 P CB -0.456 31.297 31.700 0.089 0.000 1.919 206 T N -3.565 111.014 114.554 0.041 0.000 3.200 206 T HA 0.229 4.576 4.350 -0.006 0.000 0.284 206 T C 0.262 174.952 174.700 -0.017 0.000 1.009 206 T CA -0.287 61.825 62.100 0.021 0.000 0.907 206 T CB -0.139 68.729 68.868 0.001 0.000 1.120 206 T HN -0.118 nan 8.240 nan 0.000 0.534 207 V N 2.412 122.292 119.914 -0.057 0.000 2.398 207 V HA 0.541 4.658 4.120 -0.006 0.000 0.286 207 V C -0.350 175.561 176.094 -0.305 0.000 1.026 207 V CA -1.109 61.037 62.300 -0.256 0.000 0.868 207 V CB 1.533 33.070 31.823 -0.478 0.000 0.982 207 V HN 0.450 nan 8.190 nan 0.000 0.443 208 L N 5.946 126.947 121.223 -0.369 0.000 2.261 208 L HA 0.492 4.828 4.340 -0.006 0.000 0.289 208 L C -0.822 175.766 176.870 -0.470 0.000 1.059 208 L CA 0.014 54.661 54.840 -0.321 0.000 0.816 208 L CB 0.301 42.175 42.059 -0.308 0.000 1.191 208 L HN 0.624 nan 8.230 nan 0.000 0.431 209 W N 4.145 125.189 121.300 -0.427 0.000 2.365 209 W HA 0.547 5.202 4.660 -0.007 0.000 0.316 209 W C 0.059 176.379 176.519 -0.332 0.000 1.164 209 W CA -0.336 56.743 57.345 -0.443 0.000 1.204 209 W CB 1.620 30.647 29.460 -0.721 0.000 1.213 209 W HN 0.379 nan 8.180 nan 0.000 0.539 210 T N 2.956 117.474 114.554 -0.060 0.000 2.930 210 T HA 0.371 4.717 4.350 -0.006 0.000 0.313 210 T C -0.993 173.572 174.700 -0.224 0.000 1.019 210 T CA -0.601 61.367 62.100 -0.219 0.000 1.004 210 T CB 0.671 69.223 68.868 -0.526 0.000 0.987 210 T HN 0.047 nan 8.240 nan 0.000 0.456 211 V N 4.702 124.586 119.914 -0.049 0.000 2.347 211 V HA 0.457 4.574 4.120 -0.006 0.000 0.280 211 V C -0.127 176.030 176.094 0.105 0.000 1.021 211 V CA -0.971 61.313 62.300 -0.026 0.000 0.847 211 V CB 0.360 32.134 31.823 -0.081 0.000 0.990 211 V HN 0.793 nan 8.190 nan 0.000 0.444 212 F N 3.493 123.592 119.950 0.248 0.000 2.518 212 F HA 0.231 4.756 4.527 -0.004 0.000 0.359 212 F C 1.687 177.602 175.800 0.192 0.000 1.118 212 F CA 0.087 58.223 58.000 0.226 0.000 1.287 212 F CB 0.516 39.594 39.000 0.130 0.000 1.132 212 F HN 0.481 nan 8.300 nan 0.000 0.587 213 R N 1.446 122.105 120.500 0.265 0.000 2.073 213 R HA -0.104 4.232 4.340 -0.006 0.000 0.234 213 R C 0.080 176.387 176.300 0.011 0.000 1.134 213 R CA 1.077 57.179 56.100 0.004 0.000 0.952 213 R CB -0.056 29.894 30.300 -0.583 0.000 0.850 213 R HN 0.596 nan 8.270 nan 0.000 0.433 214 N N 1.789 120.494 118.700 0.008 0.000 2.498 214 N HA 0.246 4.983 4.740 -0.006 0.000 0.287 214 N C -2.457 173.048 175.510 -0.009 0.000 1.097 214 N CA -1.419 51.624 53.050 -0.012 0.000 0.973 214 N CB 1.439 39.907 38.487 -0.032 0.000 1.153 214 N HN 0.216 nan 8.380 nan 0.000 0.472 215 P HA 0.231 nan 4.420 nan 0.000 0.280 215 P C -0.396 176.903 177.300 -0.002 0.000 1.272 215 P CA -0.483 62.588 63.100 -0.048 0.000 0.819 215 P CB 1.198 32.903 31.700 0.008 0.000 1.122 216 V N -1.819 118.084 119.914 -0.018 0.000 3.093 216 V HA 0.575 4.692 4.120 -0.006 0.000 0.320 216 V C -0.298 175.757 176.094 -0.066 0.000 1.093 216 V CA -0.832 61.442 62.300 -0.042 0.000 1.016 216 V CB 1.055 32.840 31.823 -0.063 0.000 1.096 216 V HN 0.463 nan 8.190 nan 0.000 0.452 217 Q N 1.722 121.474 119.800 -0.081 0.000 2.345 217 Q HA 0.802 5.139 4.340 -0.006 0.000 0.268 217 Q C -0.814 175.106 176.000 -0.132 0.000 1.054 217 Q CA -0.652 55.109 55.803 -0.069 0.000 0.835 217 Q CB 2.673 31.401 28.738 -0.018 0.000 1.339 217 Q HN 0.902 nan 8.270 nan 0.000 0.447 218 I N -2.150 118.357 120.570 -0.106 0.000 2.969 218 I HA 0.641 4.808 4.170 -0.006 0.000 0.307 218 I C -0.096 176.015 176.117 -0.010 0.000 1.149 218 I CA -1.053 60.192 61.300 -0.092 0.000 1.008 218 I CB 2.172 40.129 38.000 -0.073 0.000 1.232 218 I HN 0.614 nan 8.210 nan 0.000 0.435 219 S N 2.357 118.092 115.700 0.059 0.000 2.600 219 S HA 0.105 4.571 4.470 -0.006 0.000 0.265 219 S C 0.892 175.516 174.600 0.039 0.000 1.325 219 S CA 0.102 58.362 58.200 0.100 0.000 1.002 219 S CB 1.452 64.795 63.200 0.239 0.000 0.921 219 S HN 0.949 nan 8.310 nan 0.000 0.554 220 Q N 0.158 119.971 119.800 0.021 0.000 2.096 220 Q HA -0.239 4.097 4.340 -0.006 0.000 0.204 220 Q C 1.896 177.876 176.000 -0.033 0.000 0.982 220 Q CA 2.101 57.893 55.803 -0.018 0.000 0.850 220 Q CB -0.302 28.426 28.738 -0.016 0.000 0.901 220 Q HN 0.888 nan 8.270 nan 0.000 0.422 221 E N 0.379 120.579 120.200 0.000 0.000 2.077 221 E HA -0.207 4.140 4.350 -0.006 0.000 0.193 221 E C 1.924 178.500 176.600 -0.039 0.000 0.989 221 E CA 1.818 58.211 56.400 -0.012 0.000 0.800 221 E CB -0.059 29.653 29.700 0.019 0.000 0.746 221 E HN 0.477 nan 8.360 nan 0.000 0.452 222 Q N -0.522 119.285 119.800 0.012 0.000 2.084 222 Q HA -0.137 4.199 4.340 -0.006 0.000 0.202 222 Q C 2.218 178.021 176.000 -0.327 0.000 0.978 222 Q CA 1.359 57.118 55.803 -0.072 0.000 0.844 222 Q CB -0.223 28.583 28.738 0.113 0.000 0.898 222 Q HN 0.288 nan 8.270 nan 0.000 0.426 223 L N 0.571 121.660 121.223 -0.222 0.000 2.046 223 L HA -0.152 4.185 4.340 -0.006 0.000 0.208 223 L C 2.056 178.748 176.870 -0.297 0.000 1.077 223 L CA 1.350 56.027 54.840 -0.272 0.000 0.747 223 L CB -0.554 41.411 42.059 -0.156 0.000 0.896 223 L HN 0.199 nan 8.230 nan 0.000 0.432 224 L N -0.199 120.897 121.223 -0.213 0.000 2.083 224 L HA -0.077 4.259 4.340 -0.006 0.000 0.209 224 L C 2.495 179.217 176.870 -0.247 0.000 1.083 224 L CA 1.984 56.709 54.840 -0.192 0.000 0.752 224 L CB -1.013 40.971 42.059 -0.125 0.000 0.899 224 L HN 0.298 nan 8.230 nan 0.000 0.433 225 A N -0.747 121.909 122.820 -0.274 0.000 1.902 225 A HA -0.211 4.106 4.320 -0.006 0.000 0.217 225 A C 2.232 179.546 177.584 -0.450 0.000 1.181 225 A CA 1.893 53.754 52.037 -0.293 0.000 0.623 225 A CB -1.006 17.845 19.000 -0.248 0.000 0.818 225 A HN 0.456 nan 8.150 nan 0.000 0.443 226 L N 0.241 121.058 121.223 -0.676 0.000 2.083 226 L HA -0.133 4.204 4.340 -0.006 0.000 0.209 226 L C 1.952 178.198 176.870 -1.040 0.000 1.083 226 L CA 2.350 56.611 54.840 -0.965 0.000 0.752 226 L CB -0.543 40.838 42.059 -1.131 0.000 0.899 226 L HN 0.530 nan 8.230 nan 0.000 0.433 227 E N -1.719 118.080 120.200 -0.667 0.000 2.481 227 E HA -0.062 4.284 4.350 -0.006 0.000 0.195 227 E C 1.381 177.852 176.600 -0.214 0.000 1.047 227 E CA 1.023 57.198 56.400 -0.375 0.000 0.867 227 E CB 0.028 29.629 29.700 -0.165 0.000 0.858 227 E HN 0.710 nan 8.360 nan 0.000 0.513 228 T N -3.742 110.653 114.554 -0.265 0.000 2.966 228 T HA 0.326 4.673 4.350 -0.006 0.000 0.254 228 T C 1.834 176.399 174.700 -0.225 0.000 0.961 228 T CA 0.213 62.188 62.100 -0.210 0.000 0.915 228 T CB 0.374 69.155 68.868 -0.145 0.000 1.186 228 T HN 0.073 nan 8.240 nan 0.000 0.505 229 A N 1.310 123.995 122.820 -0.225 0.000 2.066 229 A HA 0.503 4.820 4.320 -0.006 0.000 0.218 229 A C 0.872 178.367 177.584 -0.149 0.000 1.157 229 A CA 0.311 52.256 52.037 -0.153 0.000 0.670 229 A CB -0.480 18.434 19.000 -0.144 0.000 0.804 229 A HN 0.587 nan 8.150 nan 0.000 0.453 230 L N -1.079 120.017 121.223 -0.210 0.000 2.331 230 L HA 0.582 4.918 4.340 -0.006 0.000 0.275 230 L C -1.086 175.611 176.870 -0.287 0.000 1.022 230 L CA -0.953 53.808 54.840 -0.131 0.000 0.812 230 L CB 1.277 43.354 42.059 0.030 0.000 1.257 230 L HN 0.216 nan 8.230 nan 0.000 0.435 231 Y N -0.500 119.723 120.300 -0.130 0.000 2.499 231 Y HA 0.224 4.771 4.550 -0.006 0.000 0.347 231 Y C 0.771 176.661 175.900 -0.018 0.000 0.987 231 Y CA -1.061 57.008 58.100 -0.052 0.000 1.044 231 Y CB 1.675 40.109 38.460 -0.044 0.000 1.245 231 Y HN 0.689 nan 8.280 nan 0.000 0.461 232 C N -2.042 117.326 119.300 0.114 0.000 2.626 232 C HA 0.237 4.694 4.460 -0.006 0.000 0.266 232 C C 0.759 175.720 174.990 -0.048 0.000 1.317 232 C CA 0.133 59.146 59.018 -0.009 0.000 1.716 232 C CB -1.974 25.735 27.740 -0.053 0.000 1.819 232 C HN 0.789 nan 8.230 nan 0.000 0.578 233 T N -2.159 112.439 114.554 0.074 0.000 2.945 233 T HA 0.435 4.781 4.350 -0.006 0.000 0.286 233 T C -0.266 174.467 174.700 0.056 0.000 1.025 233 T CA -0.300 61.804 62.100 0.008 0.000 1.039 233 T CB 0.821 69.745 68.868 0.093 0.000 1.068 233 T HN 0.439 nan 8.240 nan 0.000 0.497 234 H N 1.277 120.395 119.070 0.081 0.000 2.836 234 H HA 0.072 4.624 4.556 -0.006 0.000 0.368 234 H C 1.322 176.586 175.328 -0.107 0.000 1.164 234 H CA -0.171 55.897 56.048 0.034 0.000 1.425 234 H CB 0.668 30.420 29.762 -0.017 0.000 1.414 234 H HN 0.741 nan 8.280 nan 0.000 0.614 235 M N 1.272 120.777 119.600 -0.159 0.000 2.159 235 M HA -0.144 4.333 4.480 -0.006 0.000 0.263 235 M C 0.795 176.816 176.300 -0.464 0.000 1.063 235 M CA 1.674 56.486 55.300 -0.813 0.000 1.110 235 M CB 0.018 32.210 32.600 -0.679 0.000 1.374 235 M HN 0.582 nan 8.290 nan 0.000 0.411 236 D N -0.276 119.999 120.400 -0.209 0.000 2.400 236 D HA -0.048 4.588 4.640 -0.006 0.000 0.243 236 D C -0.452 175.796 176.300 -0.087 0.000 1.184 236 D CA 0.095 54.009 54.000 -0.143 0.000 0.853 236 D CB -0.685 40.052 40.800 -0.105 0.000 0.944 236 D HN 0.275 nan 8.370 nan 0.000 0.501 237 D N 1.247 121.595 120.400 -0.086 0.000 2.317 237 D HA 0.148 4.784 4.640 -0.006 0.000 0.234 237 D C -1.582 174.693 176.300 -0.041 0.000 1.112 237 D CA -1.989 51.995 54.000 -0.027 0.000 0.840 237 D CB 2.256 43.069 40.800 0.022 0.000 1.078 237 D HN -0.145 nan 8.370 nan 0.000 0.486 238 P HA -0.043 nan 4.420 nan 0.000 0.219 238 P C -0.258 177.042 177.300 -0.001 0.000 1.146 238 P CA 0.812 63.901 63.100 -0.019 0.000 0.808 238 P CB 0.403 32.097 31.700 -0.009 0.000 0.779 239 S N -0.901 114.809 115.700 0.017 0.000 2.600 239 S HA 0.431 4.898 4.470 -0.006 0.000 0.300 239 S C -0.488 174.153 174.600 0.068 0.000 1.087 239 S CA -0.774 57.451 58.200 0.041 0.000 0.965 239 S CB 1.942 65.170 63.200 0.046 0.000 1.089 239 S HN -0.055 nan 8.310 nan 0.000 0.496 240 E N 1.114 121.340 120.200 0.044 0.000 2.248 240 E HA 0.298 4.645 4.350 -0.006 0.000 0.267 240 E C -1.175 175.361 176.600 -0.107 0.000 0.877 240 E CA -0.428 55.826 56.400 -0.245 0.000 0.759 240 E CB 2.177 31.727 29.700 -0.249 0.000 1.182 240 E HN 0.480 nan 8.360 nan 0.000 0.418 241 M N 5.809 125.345 119.600 -0.106 0.000 2.497 241 M HA 0.329 4.806 4.480 -0.006 0.000 0.336 241 M C -1.220 175.164 176.300 0.140 0.000 1.378 241 M CA -0.039 55.283 55.300 0.037 0.000 1.375 241 M CB -0.404 32.279 32.600 0.139 0.000 1.337 241 M HN 0.540 nan 8.290 nan 0.000 0.461 242 I N 1.122 121.693 120.570 0.002 0.000 3.074 242 I HA 0.542 4.708 4.170 -0.006 0.000 0.310 242 I C -0.433 175.576 176.117 -0.179 0.000 1.153 242 I CA -1.080 60.224 61.300 0.007 0.000 0.993 242 I CB 1.900 39.921 38.000 0.035 0.000 1.237 242 I HN 0.577 nan 8.210 nan 0.000 0.443 243 N N 2.475 121.090 118.700 -0.143 0.000 2.716 243 N HA -0.208 4.528 4.740 -0.006 0.000 0.250 243 N C -0.421 174.774 175.510 -0.525 0.000 1.033 243 N CA 1.040 54.008 53.050 -0.136 0.000 0.727 243 N CB -1.555 36.843 38.487 -0.147 0.000 0.950 243 N HN 0.900 nan 8.380 nan 0.000 0.541 244 N N 0.350 118.629 118.700 -0.703 0.000 3.250 244 N HA 0.169 4.906 4.740 -0.006 0.000 0.307 244 N C -0.376 174.561 175.510 -0.955 0.000 1.355 244 N CA -0.407 51.843 53.050 -1.334 0.000 1.192 244 N CB -0.786 37.102 38.487 -0.999 0.000 1.478 244 N HN 0.404 nan 8.380 nan 0.000 0.543 245 F N -1.940 117.608 119.950 -0.671 0.000 2.588 245 F HA 0.615 5.138 4.527 -0.007 0.000 0.314 245 F C -0.036 175.841 175.800 0.128 0.000 1.069 245 F CA -1.518 56.403 58.000 -0.132 0.000 0.931 245 F CB 1.509 40.472 39.000 -0.062 0.000 1.260 245 F HN -0.123 nan 8.300 nan 0.000 0.465 246 R N 1.925 122.621 120.500 0.327 0.000 2.457 246 R HA 0.290 4.627 4.340 -0.006 0.000 0.284 246 R C -0.332 176.067 176.300 0.166 0.000 1.024 246 R CA -0.643 55.571 56.100 0.189 0.000 1.025 246 R CB 0.997 31.418 30.300 0.202 0.000 1.063 246 R HN 0.745 nan 8.270 nan 0.000 0.493 247 Q N 1.736 121.563 119.800 0.046 0.000 2.421 247 Q HA 0.069 4.405 4.340 -0.006 0.000 0.255 247 Q C 0.116 176.135 176.000 0.032 0.000 1.013 247 Q CA -0.044 55.818 55.803 0.097 0.000 0.895 247 Q CB 0.901 29.649 28.738 0.017 0.000 1.271 247 Q HN 0.524 nan 8.270 nan 0.000 0.460 248 V N 0.096 120.020 119.914 0.016 0.000 2.963 248 V HA 0.095 4.212 4.120 -0.006 0.000 0.306 248 V C 0.245 176.316 176.094 -0.039 0.000 1.077 248 V CA -0.508 61.755 62.300 -0.063 0.000 1.124 248 V CB 0.478 32.243 31.823 -0.097 0.000 0.987 248 V HN 0.545 nan 8.190 nan 0.000 0.487 249 Q N 1.633 121.408 119.800 -0.042 0.000 2.204 249 Q HA 0.467 4.803 4.340 -0.006 0.000 0.254 249 Q C -0.429 175.596 176.000 0.042 0.000 0.981 249 Q CA -1.030 54.775 55.803 0.004 0.000 0.897 249 Q CB 1.193 29.946 28.738 0.026 0.000 1.273 249 Q HN 0.669 nan 8.270 nan 0.000 0.464 250 K N 1.057 121.492 120.400 0.057 0.000 2.436 250 K HA 0.133 4.449 4.320 -0.006 0.000 0.275 250 K C -0.590 176.107 176.600 0.162 0.000 0.999 250 K CA 0.279 56.616 56.287 0.082 0.000 0.980 250 K CB 0.101 32.630 32.500 0.047 0.000 0.919 250 K HN 0.494 nan 8.250 nan 0.000 0.484 251 F N 3.547 123.481 119.950 -0.027 0.000 2.810 251 F HA 0.229 4.761 4.527 0.009 0.000 0.373 251 F C -1.011 174.770 175.800 -0.032 0.000 1.174 251 F CA -0.789 57.183 58.000 -0.047 0.000 1.141 251 F CB 0.827 39.762 39.000 -0.108 0.000 1.420 251 F HN 0.364 nan 8.300 nan 0.000 0.518 252 D N 4.765 125.002 120.400 -0.272 0.000 2.433 252 D HA 0.304 4.941 4.640 -0.006 0.000 0.236 252 D C 0.052 176.172 176.300 -0.300 0.000 1.026 252 D CA -0.079 53.786 54.000 -0.226 0.000 0.884 252 D CB 1.769 42.512 40.800 -0.094 0.000 1.384 252 D HN 0.449 nan 8.370 nan 0.000 0.477 253 E N -0.116 119.954 120.200 -0.217 0.000 3.370 253 E HA -0.233 4.114 4.350 -0.006 0.000 0.291 253 E C -0.132 176.328 176.600 -0.233 0.000 0.916 253 E CA 1.048 57.345 56.400 -0.173 0.000 0.981 253 E CB -0.848 28.779 29.700 -0.122 0.000 1.498 253 E HN 0.560 nan 8.360 nan 0.000 0.452 254 R N -0.631 119.612 120.500 -0.429 0.000 2.912 254 R HA 0.812 5.149 4.340 -0.006 0.000 0.262 254 R C -0.014 176.111 176.300 -0.292 0.000 1.057 254 R CA -0.898 54.927 56.100 -0.459 0.000 0.981 254 R CB 1.458 31.249 30.300 -0.848 0.000 1.201 254 R HN -0.107 nan 8.270 nan 0.000 0.484 255 L N 0.620 121.818 121.223 -0.042 0.000 2.388 255 L HA 0.572 4.909 4.340 -0.006 0.000 0.264 255 L C -0.977 175.919 176.870 0.042 0.000 0.998 255 L CA -1.226 53.589 54.840 -0.041 0.000 0.817 255 L CB 2.524 44.346 42.059 -0.395 0.000 1.338 255 L HN 0.246 nan 8.230 nan 0.000 0.414 256 V N 1.846 121.710 119.914 -0.083 0.000 2.398 256 V HA 0.368 4.484 4.120 -0.006 0.000 0.286 256 V C -0.859 175.102 176.094 -0.222 0.000 1.026 256 V CA -0.474 61.795 62.300 -0.051 0.000 0.868 256 V CB 1.416 33.142 31.823 -0.163 0.000 0.982 256 V HN 0.389 nan 8.190 nan 0.000 0.443 257 Y N 2.421 122.793 120.300 0.121 0.000 2.334 257 Y HA 0.581 5.126 4.550 -0.008 0.000 0.328 257 Y C 0.920 176.806 175.900 -0.023 0.000 1.130 257 Y CA -0.506 57.612 58.100 0.029 0.000 1.163 257 Y CB 1.840 40.312 38.460 0.019 0.000 1.207 257 Y HN 0.705 nan 8.280 nan 0.000 0.471 258 T N -2.578 111.939 114.554 -0.063 0.000 2.912 258 T HA 0.345 4.691 4.350 -0.006 0.000 0.288 258 T C 0.495 175.018 174.700 -0.294 0.000 1.030 258 T CA -0.661 61.212 62.100 -0.380 0.000 1.020 258 T CB 1.495 69.726 68.868 -1.061 0.000 1.056 258 T HN 0.596 nan 8.240 nan 0.000 0.480 259 S N 0.418 115.889 115.700 -0.382 0.000 2.605 259 S HA 0.320 4.786 4.470 -0.006 0.000 0.217 259 S C 0.076 174.753 174.600 0.127 0.000 0.958 259 S CA -0.936 57.129 58.200 -0.225 0.000 0.919 259 S CB -1.050 61.746 63.200 -0.673 0.000 0.780 259 S HN 0.766 nan 8.310 nan 0.000 0.507 260 F N 0.548 120.504 119.950 0.009 0.000 2.588 260 F HA 0.879 5.404 4.527 -0.004 0.000 0.314 260 F C -0.082 175.556 175.800 -0.270 0.000 1.069 260 F CA -1.242 56.682 58.000 -0.127 0.000 0.931 260 F CB 0.871 39.772 39.000 -0.167 0.000 1.260 260 F HN 0.024 nan 8.300 nan 0.000 0.465 261 S N 0.000 115.428 115.700 -0.453 0.000 2.498 261 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 261 S CA 0.000 57.876 58.200 -0.541 0.000 1.107 261 S CB 0.000 62.803 63.200 -0.661 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517