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 3ke8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQILLANPRG FCAGVDRAIS IVENALAIYG APIYVRHEVV HNRYVVDSLR DATA SEQUENCE ERGAIFIEQI SEVPDGAILI FSAHGVSQAV RNEAKSRDLT VFDATCPLVT DATA SEQUENCE KVHMEVARAS RRGEESILIG HAGHPEVEGT MGQYSNPEGG MYLVESPDDV DATA SEQUENCE WKLTVKNEEK LSFMTQTTLS VDDTSDVIDA LRKRFPKIVG PRKDDICYAT DATA SEQUENCE TNRQEAVRAL AEQAEVVLVV GSKNSSNSNR LAELAQRMGK RAFLIDDAKD DATA SEQUENCE IQEEWVKEVK CVGVTAGASA PDILVQNVVA RLQQLGGGEA IPLEGREENI DATA SEQUENCE VFEVPKELRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 Q N 4.617 124.424 119.800 0.012 0.000 2.267 2 Q HA 0.601 4.939 4.340 -0.003 0.000 0.255 2 Q C -1.569 174.439 176.000 0.013 0.000 0.923 2 Q CA -0.318 55.492 55.803 0.011 0.000 0.925 2 Q CB 1.042 29.787 28.738 0.011 0.000 1.195 2 Q HN 0.758 nan 8.270 nan 0.000 0.417 3 I N 5.593 126.170 120.570 0.011 0.000 2.339 3 I HA 0.296 4.464 4.170 -0.003 0.000 0.290 3 I C -0.662 175.462 176.117 0.011 0.000 0.994 3 I CA -0.602 60.705 61.300 0.012 0.000 1.191 3 I CB 1.120 39.124 38.000 0.008 0.000 1.343 3 I HN 0.530 nan 8.210 nan 0.000 0.458 4 L N 6.653 127.885 121.223 0.015 0.000 2.334 4 L HA 0.537 4.876 4.340 -0.003 0.000 0.276 4 L C -0.998 175.880 176.870 0.014 0.000 1.014 4 L CA -0.991 53.857 54.840 0.013 0.000 0.815 4 L CB 1.914 43.982 42.059 0.015 0.000 1.268 4 L HN 0.324 nan 8.230 nan 0.000 0.428 5 L N 2.419 123.648 121.223 0.011 0.000 2.313 5 L HA 0.595 4.933 4.340 -0.003 0.000 0.283 5 L C 0.343 177.220 176.870 0.012 0.000 1.013 5 L CA -0.284 54.562 54.840 0.010 0.000 0.816 5 L CB 1.515 43.576 42.059 0.004 0.000 1.236 5 L HN 0.664 nan 8.230 nan 0.000 0.419 6 A N 3.740 126.569 122.820 0.015 0.000 2.407 6 A HA 0.573 4.891 4.320 -0.003 0.000 0.248 6 A C -0.085 177.508 177.584 0.016 0.000 1.082 6 A CA -0.224 51.823 52.037 0.016 0.000 0.785 6 A CB 0.033 19.044 19.000 0.019 0.000 1.020 6 A HN 0.741 nan 8.150 nan 0.000 0.489 7 N N 1.937 120.648 118.700 0.017 0.000 2.454 7 N HA 0.422 5.160 4.740 -0.003 0.000 0.291 7 N C -3.073 172.451 175.510 0.024 0.000 1.079 7 N CA -0.731 52.331 53.050 0.020 0.000 0.893 7 N CB 2.752 41.249 38.487 0.017 0.000 1.512 7 N HN 0.480 nan 8.380 nan 0.000 0.497 8 P HA 0.392 nan 4.420 nan 0.000 0.276 8 P C -0.673 176.645 177.300 0.029 0.000 1.261 8 P CA -0.263 62.858 63.100 0.035 0.000 0.800 8 P CB 1.518 33.249 31.700 0.051 0.000 1.066 9 R N -1.921 118.600 120.500 0.034 0.000 2.716 9 R HA 0.636 4.975 4.340 -0.003 0.000 0.271 9 R C -0.049 176.284 176.300 0.055 0.000 1.028 9 R CA -0.363 55.759 56.100 0.036 0.000 0.883 9 R CB 0.294 30.609 30.300 0.025 0.000 1.250 9 R HN 0.728 nan 8.270 nan 0.000 0.465 10 G N 0.483 109.328 108.800 0.074 0.000 2.601 10 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.252 10 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.252 10 G C -0.646 174.403 174.900 0.248 0.000 1.294 10 G CA -0.061 45.118 45.100 0.132 0.000 0.912 10 G HN 0.491 nan 8.290 nan 0.000 0.574 11 F N 1.436 121.401 119.950 0.025 0.000 2.568 11 F HA 0.246 4.771 4.527 -0.003 0.000 0.394 11 F C 1.937 177.755 175.800 0.030 0.000 1.032 11 F CA -0.041 57.978 58.000 0.032 0.000 1.242 11 F CB -0.883 38.140 39.000 0.038 0.000 0.966 11 F HN 0.883 nan 8.300 nan 0.000 0.560 12 C N 1.825 121.192 119.300 0.113 0.000 2.451 12 C HA 0.856 5.314 4.460 -0.003 0.000 0.391 12 C C 1.481 176.518 174.990 0.079 0.000 1.286 12 C CA -0.312 58.752 59.018 0.077 0.000 1.935 12 C CB 0.734 28.455 27.740 -0.031 0.000 2.188 12 C HN 0.962 nan 8.230 nan 0.000 0.523 13 A N 0.725 123.622 122.820 0.128 0.000 1.933 13 A HA 0.171 4.489 4.320 -0.003 0.000 0.218 13 A C 2.153 179.841 177.584 0.174 0.000 1.175 13 A CA 2.249 54.297 52.037 0.019 0.000 0.628 13 A CB -1.510 17.259 19.000 -0.385 0.000 0.814 13 A HN 1.448 nan 8.150 nan 0.000 0.444 14 G N -0.719 108.238 108.800 0.263 0.000 2.402 14 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.216 14 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.216 14 G C 1.504 176.405 174.900 0.002 0.000 1.162 14 G CA 1.164 46.394 45.100 0.216 0.000 0.777 14 G HN 0.299 nan 8.290 nan 0.000 0.539 15 V N 1.009 120.852 119.914 -0.118 0.000 2.358 15 V HA -0.137 3.981 4.120 -0.003 0.000 0.246 15 V C 2.553 178.417 176.094 -0.383 0.000 1.047 15 V CA 2.136 64.252 62.300 -0.307 0.000 1.035 15 V CB -0.314 31.220 31.823 -0.480 0.000 0.658 15 V HN 0.293 nan 8.190 nan 0.000 0.452 16 D N -0.069 120.145 120.400 -0.311 0.000 2.123 16 D HA -0.208 4.430 4.640 -0.003 0.000 0.196 16 D C 2.339 178.619 176.300 -0.033 0.000 0.992 16 D CA 1.516 55.432 54.000 -0.140 0.000 0.833 16 D CB -0.132 40.708 40.800 0.066 0.000 0.954 16 D HN 0.332 nan 8.370 nan 0.000 0.455 17 R N 0.069 120.574 120.500 0.009 0.000 2.070 17 R HA -0.100 4.238 4.340 -0.003 0.000 0.233 17 R C 2.196 178.496 176.300 0.001 0.000 1.137 17 R CA 1.627 57.751 56.100 0.040 0.000 0.945 17 R CB -0.356 30.010 30.300 0.110 0.000 0.845 17 R HN 0.113 nan 8.270 nan 0.000 0.430 18 A N 1.465 124.270 122.820 -0.026 0.000 1.883 18 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 18 A C 2.109 179.687 177.584 -0.010 0.000 1.186 18 A CA 1.545 53.568 52.037 -0.024 0.000 0.624 18 A CB -0.523 18.445 19.000 -0.055 0.000 0.822 18 A HN 0.339 nan 8.150 nan 0.000 0.444 19 I N 0.173 120.725 120.570 -0.031 0.000 2.226 19 I HA -0.152 4.016 4.170 -0.003 0.000 0.245 19 I C 2.540 178.675 176.117 0.030 0.000 1.100 19 I CA 1.720 63.032 61.300 0.020 0.000 1.374 19 I CB -1.683 36.339 38.000 0.036 0.000 1.057 19 I HN 0.212 nan 8.210 nan 0.000 0.413 20 S N 0.779 116.491 115.700 0.020 0.000 2.399 20 S HA -0.063 4.405 4.470 -0.003 0.000 0.231 20 S C 2.112 176.692 174.600 -0.033 0.000 1.022 20 S CA 0.907 59.112 58.200 0.009 0.000 0.983 20 S CB -0.232 62.978 63.200 0.016 0.000 0.803 20 S HN 0.351 nan 8.310 nan 0.000 0.480 21 I N 0.941 121.485 120.570 -0.043 0.000 2.179 21 I HA -0.160 4.008 4.170 -0.003 0.000 0.242 21 I C 2.104 178.165 176.117 -0.094 0.000 1.088 21 I CA 0.986 62.227 61.300 -0.098 0.000 1.357 21 I CB -0.323 37.637 38.000 -0.067 0.000 1.051 21 I HN 0.167 nan 8.210 nan 0.000 0.409 22 V N 0.543 120.438 119.914 -0.031 0.000 2.307 22 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 22 V C 2.281 178.360 176.094 -0.025 0.000 1.045 22 V CA 1.792 64.081 62.300 -0.018 0.000 1.024 22 V CB -0.768 31.064 31.823 0.015 0.000 0.651 22 V HN 0.421 nan 8.190 nan 0.000 0.449 23 E N 0.747 120.940 120.200 -0.010 0.000 2.085 23 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 23 E C 2.068 178.643 176.600 -0.042 0.000 0.994 23 E CA 1.650 58.044 56.400 -0.011 0.000 0.801 23 E CB -0.286 29.421 29.700 0.010 0.000 0.743 23 E HN 0.591 nan 8.360 nan 0.000 0.453 24 N N 0.699 119.356 118.700 -0.071 0.000 2.216 24 N HA -0.077 4.661 4.740 -0.003 0.000 0.183 24 N C 1.640 177.060 175.510 -0.151 0.000 1.017 24 N CA 1.192 54.173 53.050 -0.115 0.000 0.861 24 N CB -0.407 37.997 38.487 -0.138 0.000 0.986 24 N HN 0.147 nan 8.380 nan 0.000 0.428 25 A N 1.063 123.808 122.820 -0.124 0.000 1.908 25 A HA -0.071 4.247 4.320 -0.003 0.000 0.218 25 A C 2.279 179.885 177.584 0.038 0.000 1.181 25 A CA 1.022 53.048 52.037 -0.017 0.000 0.627 25 A CB -0.790 18.237 19.000 0.045 0.000 0.818 25 A HN 0.219 nan 8.150 nan 0.000 0.445 26 L N -0.982 120.241 121.223 -0.002 0.000 2.056 26 L HA -0.165 4.174 4.340 -0.003 0.000 0.207 26 L C 3.098 179.953 176.870 -0.025 0.000 1.078 26 L CA 1.025 55.866 54.840 0.001 0.000 0.749 26 L CB -0.474 41.575 42.059 -0.016 0.000 0.901 26 L HN 0.440 nan 8.230 nan 0.000 0.433 27 A N 0.045 122.829 122.820 -0.060 0.000 1.930 27 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 27 A C 2.166 179.679 177.584 -0.119 0.000 1.175 27 A CA 1.452 53.445 52.037 -0.074 0.000 0.627 27 A CB -0.513 18.443 19.000 -0.074 0.000 0.815 27 A HN 0.377 nan 8.150 nan 0.000 0.443 28 I N -2.716 117.722 120.570 -0.220 0.000 2.400 28 I HA -0.117 4.051 4.170 -0.003 0.000 0.248 28 I C 1.764 177.644 176.117 -0.394 0.000 1.109 28 I CA 1.049 62.113 61.300 -0.394 0.000 1.425 28 I CB -0.117 37.464 38.000 -0.697 0.000 1.094 28 I HN 0.359 nan 8.210 nan 0.000 0.425 29 Y N 0.889 121.191 120.300 0.002 0.000 2.442 29 Y HA 0.442 4.990 4.550 -0.004 0.000 0.250 29 Y C 1.313 177.218 175.900 0.009 0.000 1.113 29 Y CA 0.001 58.111 58.100 0.018 0.000 1.273 29 Y CB -0.261 38.226 38.460 0.045 0.000 1.138 29 Y HN 0.170 nan 8.280 nan 0.000 0.522 30 G N 0.752 109.614 108.800 0.103 0.000 2.829 30 G HA2 0.062 4.020 3.960 -0.003 0.000 0.628 30 G HA3 0.062 4.020 3.960 -0.003 0.000 0.628 30 G C -0.241 174.690 174.900 0.051 0.000 1.412 30 G CA -0.784 44.351 45.100 0.058 0.000 0.864 30 G HN 0.587 nan 8.290 nan 0.000 0.544 31 A N 1.203 124.031 122.820 0.013 0.000 2.340 31 A HA 0.839 5.157 4.320 -0.003 0.000 0.268 31 A C -0.753 176.823 177.584 -0.014 0.000 1.100 31 A CA -0.091 51.933 52.037 -0.022 0.000 0.803 31 A CB 0.238 19.214 19.000 -0.039 0.000 1.043 31 A HN 1.116 nan 8.150 nan 0.000 0.488 32 P HA 0.620 nan 4.420 nan 0.000 0.287 32 P C -1.288 175.912 177.300 -0.168 0.000 1.279 32 P CA -0.416 62.578 63.100 -0.177 0.000 0.867 32 P CB 1.312 32.816 31.700 -0.327 0.000 1.127 33 I N 2.029 122.456 120.570 -0.237 0.000 2.436 33 I HA 0.255 4.423 4.170 -0.003 0.000 0.289 33 I C -0.308 175.641 176.117 -0.279 0.000 1.010 33 I CA -0.969 60.260 61.300 -0.119 0.000 1.098 33 I CB 1.068 39.042 38.000 -0.044 0.000 1.266 33 I HN 0.333 nan 8.210 nan 0.000 0.434 34 Y N 5.038 125.286 120.300 -0.086 0.000 2.304 34 Y HA 0.490 5.038 4.550 -0.003 0.000 0.328 34 Y C 0.411 176.236 175.900 -0.125 0.000 1.123 34 Y CA -0.527 57.508 58.100 -0.109 0.000 1.218 34 Y CB 1.329 39.757 38.460 -0.054 0.000 1.207 34 Y HN 0.189 nan 8.280 nan 0.000 0.495 35 V N 3.938 123.811 119.914 -0.068 0.000 2.577 35 V HA 0.398 4.516 4.120 -0.003 0.000 0.303 35 V C -0.384 175.816 176.094 0.176 0.000 1.042 35 V CA -1.378 60.903 62.300 -0.032 0.000 0.872 35 V CB 1.791 33.426 31.823 -0.314 0.000 0.998 35 V HN 0.669 nan 8.190 nan 0.000 0.423 36 R N 3.764 124.441 120.500 0.294 0.000 2.248 36 R HA 0.433 4.772 4.340 -0.003 0.000 0.337 36 R C -0.482 176.148 176.300 0.551 0.000 1.085 36 R CA 0.090 56.442 56.100 0.420 0.000 0.934 36 R CB -0.254 30.274 30.300 0.380 0.000 1.034 36 R HN 0.973 nan 8.270 nan 0.000 0.465 37 H N 0.464 119.707 119.070 0.288 0.000 4.671 37 H HA -0.189 4.365 4.556 -0.003 0.000 0.255 37 H C -0.817 174.744 175.328 0.390 0.000 0.534 37 H CA 0.721 56.930 56.048 0.269 0.000 0.679 37 H CB -0.230 29.641 29.762 0.183 0.000 0.930 37 H HN 0.697 nan 8.280 nan 0.000 0.302 38 E N 0.768 121.182 120.200 0.357 0.000 2.558 38 E HA 0.052 4.400 4.350 -0.003 0.000 0.255 38 E C 1.089 177.936 176.600 0.411 0.000 0.968 38 E CA 0.545 57.090 56.400 0.243 0.000 0.939 38 E CB 1.010 30.788 29.700 0.130 0.000 0.921 38 E HN 0.393 nan 8.360 nan 0.000 0.477 39 V N 4.485 124.680 119.914 0.469 0.000 2.332 39 V HA -0.172 3.946 4.120 -0.003 0.000 0.248 39 V C 0.683 176.894 176.094 0.196 0.000 1.055 39 V CA 2.011 64.510 62.300 0.332 0.000 1.038 39 V CB 0.165 32.167 31.823 0.298 0.000 0.651 39 V HN 0.490 nan 8.190 nan 0.000 0.450 40 V N -3.428 116.603 119.914 0.195 0.000 3.114 40 V HA 0.516 4.634 4.120 -0.003 0.000 0.308 40 V C -0.357 175.875 176.094 0.229 0.000 1.168 40 V CA -0.978 61.385 62.300 0.105 0.000 1.015 40 V CB 1.409 33.234 31.823 0.004 0.000 1.050 40 V HN 0.358 nan 8.190 nan 0.000 0.433 41 H N 2.248 121.475 119.070 0.262 0.000 2.799 41 H HA 0.448 5.002 4.556 -0.003 0.000 0.225 41 H C -0.257 175.139 175.328 0.114 0.000 1.904 41 H CA 0.129 56.265 56.048 0.147 0.000 1.344 41 H CB 0.038 29.884 29.762 0.140 0.000 1.744 41 H HN 0.746 nan 8.280 nan 0.000 0.542 42 N N 0.837 119.664 118.700 0.211 0.000 2.500 42 N HA 0.062 4.800 4.740 -0.003 0.000 0.291 42 N C 1.048 176.636 175.510 0.130 0.000 1.092 42 N CA -0.806 52.352 53.050 0.181 0.000 0.890 42 N CB 1.053 39.676 38.487 0.227 0.000 1.466 42 N HN 0.394 nan 8.380 nan 0.000 0.507 43 R N 2.873 123.436 120.500 0.106 0.000 2.096 43 R HA -0.199 4.139 4.340 -0.003 0.000 0.235 43 R C 1.265 177.616 176.300 0.085 0.000 1.127 43 R CA 1.309 57.444 56.100 0.057 0.000 0.968 43 R CB -0.641 29.689 30.300 0.050 0.000 0.861 43 R HN 0.671 nan 8.270 nan 0.000 0.440 44 Y N 1.611 121.936 120.300 0.041 0.000 2.145 44 Y HA -0.169 4.379 4.550 -0.003 0.000 0.286 44 Y C 2.111 178.049 175.900 0.064 0.000 1.145 44 Y CA 1.817 59.947 58.100 0.049 0.000 1.148 44 Y CB -0.214 38.281 38.460 0.058 0.000 0.981 44 Y HN -0.092 nan 8.280 nan 0.000 0.507 45 V N -0.773 119.219 119.914 0.131 0.000 2.307 45 V HA -0.295 3.823 4.120 -0.003 0.000 0.245 45 V C 2.363 178.455 176.094 -0.002 0.000 1.045 45 V CA 1.756 64.097 62.300 0.068 0.000 1.024 45 V CB -0.821 31.130 31.823 0.214 0.000 0.651 45 V HN 0.366 nan 8.190 nan 0.000 0.449 46 V N 0.177 120.072 119.914 -0.032 0.000 2.343 46 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 46 V C 2.268 178.289 176.094 -0.122 0.000 1.051 46 V CA 2.208 64.399 62.300 -0.181 0.000 1.036 46 V CB -0.714 30.877 31.823 -0.386 0.000 0.654 46 V HN 0.540 nan 8.190 nan 0.000 0.451 47 D N -0.444 119.889 120.400 -0.112 0.000 2.144 47 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 47 D C 2.418 178.667 176.300 -0.084 0.000 0.984 47 D CA 1.670 55.619 54.000 -0.084 0.000 0.834 47 D CB -0.255 40.496 40.800 -0.081 0.000 0.955 47 D HN 0.397 nan 8.370 nan 0.000 0.465 48 S N -0.452 115.144 115.700 -0.174 0.000 2.368 48 S HA -0.048 4.420 4.470 -0.003 0.000 0.224 48 S C 2.056 176.636 174.600 -0.033 0.000 1.029 48 S CA 0.590 58.687 58.200 -0.173 0.000 0.988 48 S CB -0.207 62.795 63.200 -0.329 0.000 0.838 48 S HN 0.171 nan 8.310 nan 0.000 0.462 49 L N 0.939 122.193 121.223 0.053 0.000 2.093 49 L HA 0.000 4.338 4.340 -0.003 0.000 0.208 49 L C 2.860 179.820 176.870 0.151 0.000 1.085 49 L CA 1.387 56.307 54.840 0.132 0.000 0.755 49 L CB -0.475 41.749 42.059 0.274 0.000 0.904 49 L HN 0.329 nan 8.230 nan 0.000 0.435 50 R N 0.853 121.494 120.500 0.234 0.000 2.096 50 R HA -0.232 4.106 4.340 -0.003 0.000 0.235 50 R C 2.189 178.529 176.300 0.067 0.000 1.127 50 R CA 1.802 58.020 56.100 0.196 0.000 0.968 50 R CB -0.045 30.376 30.300 0.202 0.000 0.861 50 R HN 0.393 nan 8.270 nan 0.000 0.440 51 E N 0.076 120.297 120.200 0.034 0.000 2.268 51 E HA -0.147 4.201 4.350 -0.003 0.000 0.195 51 E C 1.122 177.723 176.600 0.000 0.000 0.995 51 E CA 1.082 57.486 56.400 0.006 0.000 0.836 51 E CB 0.130 29.822 29.700 -0.014 0.000 0.763 51 E HN 0.110 nan 8.360 nan 0.000 0.491 52 R N -0.510 119.992 120.500 0.003 0.000 2.359 52 R HA 0.330 4.668 4.340 -0.003 0.000 0.231 52 R C 1.038 177.326 176.300 -0.019 0.000 0.913 52 R CA 0.535 56.631 56.100 -0.007 0.000 1.075 52 R CB 0.462 30.759 30.300 -0.005 0.000 1.087 52 R HN 0.380 nan 8.270 nan 0.000 0.515 53 G N -0.470 108.314 108.800 -0.027 0.000 2.211 53 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.201 53 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.201 53 G C 0.246 175.071 174.900 -0.124 0.000 0.997 53 G CA -0.126 44.937 45.100 -0.062 0.000 0.652 53 G HN 0.502 nan 8.290 nan 0.000 0.500 54 A N 1.063 123.812 122.820 -0.119 0.000 2.440 54 A HA 0.625 4.943 4.320 -0.003 0.000 0.251 54 A C 0.237 177.634 177.584 -0.313 0.000 1.089 54 A CA 0.285 52.160 52.037 -0.270 0.000 0.779 54 A CB 0.198 19.017 19.000 -0.301 0.000 1.022 54 A HN 0.634 nan 8.150 nan 0.000 0.492 55 I N 2.877 123.162 120.570 -0.476 0.000 2.382 55 I HA 0.276 4.444 4.170 -0.003 0.000 0.286 55 I C -0.991 174.939 176.117 -0.312 0.000 1.002 55 I CA -0.473 60.634 61.300 -0.323 0.000 1.135 55 I CB 0.614 38.346 38.000 -0.446 0.000 1.288 55 I HN 0.453 nan 8.210 nan 0.000 0.448 56 F N 7.308 127.272 119.950 0.022 0.000 2.411 56 F HA 0.458 4.983 4.527 -0.003 0.000 0.355 56 F C 0.603 176.457 175.800 0.090 0.000 1.117 56 F CA -0.668 57.377 58.000 0.075 0.000 1.139 56 F CB 0.832 39.867 39.000 0.058 0.000 1.120 56 F HN 0.327 nan 8.300 nan 0.000 0.493 57 I N -0.816 119.910 120.570 0.260 0.000 3.023 57 I HA 0.625 4.793 4.170 -0.003 0.000 0.312 57 I C 0.483 176.706 176.117 0.177 0.000 1.056 57 I CA -0.837 60.586 61.300 0.206 0.000 1.033 57 I CB 1.333 39.462 38.000 0.216 0.000 1.233 57 I HN 0.414 nan 8.210 nan 0.000 0.462 58 E N 0.163 120.428 120.200 0.109 0.000 2.132 58 E HA 0.188 4.536 4.350 -0.003 0.000 0.193 58 E C -0.022 176.711 176.600 0.222 0.000 0.951 58 E CA 1.012 57.444 56.400 0.053 0.000 0.843 58 E CB 0.367 30.064 29.700 -0.004 0.000 0.807 58 E HN 0.712 nan 8.360 nan 0.000 0.467 59 Q N -0.348 119.545 119.800 0.155 0.000 2.394 59 Q HA 0.369 4.707 4.340 -0.003 0.000 0.273 59 Q C 0.712 176.779 176.000 0.111 0.000 1.089 59 Q CA -0.445 55.440 55.803 0.136 0.000 0.812 59 Q CB 1.971 30.760 28.738 0.085 0.000 1.353 59 Q HN 0.106 nan 8.270 nan 0.000 0.438 60 I N 0.603 121.233 120.570 0.100 0.000 2.335 60 I HA -0.310 3.858 4.170 -0.003 0.000 0.251 60 I C 2.144 178.270 176.117 0.016 0.000 1.129 60 I CA 1.612 62.955 61.300 0.071 0.000 1.402 60 I CB -0.278 37.771 38.000 0.081 0.000 1.069 60 I HN 0.666 nan 8.210 nan 0.000 0.424 61 S N 0.305 116.016 115.700 0.019 0.000 2.465 61 S HA -0.193 4.275 4.470 -0.003 0.000 0.241 61 S C 1.559 176.150 174.600 -0.015 0.000 1.000 61 S CA 1.085 59.284 58.200 -0.002 0.000 0.964 61 S CB -0.506 62.699 63.200 0.008 0.000 0.763 61 S HN 0.565 nan 8.310 nan 0.000 0.512 62 E N 0.691 120.891 120.200 -0.001 0.000 2.371 62 E HA 0.101 4.449 4.350 -0.003 0.000 0.194 62 E C -0.241 176.312 176.600 -0.079 0.000 1.012 62 E CA 0.165 56.565 56.400 -0.001 0.000 0.860 62 E CB 0.102 29.834 29.700 0.055 0.000 0.811 62 E HN 0.372 nan 8.360 nan 0.000 0.502 63 V N 3.422 123.240 119.914 -0.161 0.000 2.530 63 V HA 0.129 4.247 4.120 -0.003 0.000 0.282 63 V C -2.115 173.768 176.094 -0.351 0.000 1.048 63 V CA -1.633 60.410 62.300 -0.429 0.000 0.997 63 V CB 0.677 32.261 31.823 -0.399 0.000 0.987 63 V HN -0.011 nan 8.190 nan 0.000 0.477 64 P HA 0.227 nan 4.420 nan 0.000 0.274 64 P C -0.695 176.485 177.300 -0.200 0.000 1.231 64 P CA -0.502 62.458 63.100 -0.232 0.000 0.790 64 P CB 0.455 32.052 31.700 -0.172 0.000 0.951 65 D N 0.571 120.896 120.400 -0.124 0.000 2.423 65 D HA 0.324 4.962 4.640 -0.003 0.000 0.238 65 D C 1.534 177.777 176.300 -0.095 0.000 1.142 65 D CA 1.719 55.658 54.000 -0.102 0.000 0.884 65 D CB -0.044 40.713 40.800 -0.071 0.000 1.199 65 D HN 0.638 nan 8.370 nan 0.000 0.438 66 G N 0.415 109.157 108.800 -0.097 0.000 2.179 66 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.260 66 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.260 66 G C 0.515 175.361 174.900 -0.090 0.000 0.977 66 G CA 0.372 45.420 45.100 -0.086 0.000 0.641 66 G HN 0.812 nan 8.290 nan 0.000 0.533 67 A N -0.664 122.090 122.820 -0.109 0.000 2.246 67 A HA 0.823 5.141 4.320 -0.003 0.000 0.291 67 A C -0.012 177.523 177.584 -0.081 0.000 1.103 67 A CA -0.158 51.839 52.037 -0.067 0.000 0.844 67 A CB 0.516 19.423 19.000 -0.156 0.000 1.136 67 A HN 0.747 nan 8.150 nan 0.000 0.500 68 I N 0.540 121.117 120.570 0.011 0.000 2.354 68 I HA 0.371 4.539 4.170 -0.003 0.000 0.292 68 I C -0.362 175.789 176.117 0.058 0.000 0.989 68 I CA -0.127 61.161 61.300 -0.019 0.000 1.188 68 I CB 1.467 39.488 38.000 0.035 0.000 1.342 68 I HN 0.432 nan 8.210 nan 0.000 0.457 69 L N 7.110 128.302 121.223 -0.051 0.000 2.362 69 L HA 0.637 4.975 4.340 -0.003 0.000 0.271 69 L C -1.295 175.504 176.870 -0.117 0.000 1.002 69 L CA -0.541 54.269 54.840 -0.049 0.000 0.818 69 L CB 1.900 43.885 42.059 -0.124 0.000 1.298 69 L HN 0.336 nan 8.230 nan 0.000 0.420 70 I N 4.560 125.109 120.570 -0.034 0.000 2.433 70 I HA 0.371 4.539 4.170 -0.003 0.000 0.292 70 I C -0.198 175.967 176.117 0.080 0.000 1.001 70 I CA -0.496 60.798 61.300 -0.011 0.000 1.119 70 I CB 1.500 39.544 38.000 0.073 0.000 1.289 70 I HN 0.450 nan 8.210 nan 0.000 0.438 71 F N 3.286 123.294 119.950 0.096 0.000 2.384 71 F HA 0.247 4.771 4.527 -0.004 0.000 0.338 71 F C 1.400 177.255 175.800 0.091 0.000 1.103 71 F CA -0.702 57.345 58.000 0.079 0.000 1.157 71 F CB 1.649 40.682 39.000 0.054 0.000 1.167 71 F HN 0.566 nan 8.300 nan 0.000 0.529 72 S N 2.214 118.105 115.700 0.319 0.000 2.589 72 S HA 0.229 4.697 4.470 -0.003 0.000 0.265 72 S C 1.003 175.672 174.600 0.116 0.000 1.342 72 S CA -0.325 58.025 58.200 0.251 0.000 1.005 72 S CB 1.421 64.860 63.200 0.399 0.000 0.909 72 S HN 0.794 nan 8.310 nan 0.000 0.555 73 A N 0.712 123.484 122.820 -0.080 0.000 2.125 73 A HA -0.021 4.297 4.320 -0.003 0.000 0.219 73 A C 1.623 179.039 177.584 -0.281 0.000 1.156 73 A CA 1.540 53.444 52.037 -0.221 0.000 0.671 73 A CB -1.238 17.569 19.000 -0.321 0.000 0.794 73 A HN 1.001 nan 8.150 nan 0.000 0.459 74 H N -0.762 118.307 119.070 -0.002 0.000 2.529 74 H HA 0.389 4.943 4.556 -0.003 0.000 0.277 74 H C 1.326 176.682 175.328 0.046 0.000 0.999 74 H CA 0.418 56.484 56.048 0.030 0.000 1.256 74 H CB -0.165 29.635 29.762 0.064 0.000 1.402 74 H HN 0.729 nan 8.280 nan 0.000 0.566 75 G N -0.273 108.598 108.800 0.118 0.000 2.663 75 G HA2 0.053 4.011 3.960 -0.003 0.000 0.686 75 G HA3 0.053 4.011 3.960 -0.003 0.000 0.686 75 G C -0.700 174.237 174.900 0.062 0.000 1.288 75 G CA -0.541 44.627 45.100 0.114 0.000 0.836 75 G HN 0.761 nan 8.290 nan 0.000 0.584 76 V N -2.370 117.532 119.914 -0.019 0.000 3.078 76 V HA 0.980 5.098 4.120 -0.003 0.000 0.311 76 V C 0.725 176.704 176.094 -0.192 0.000 1.138 76 V CA 0.213 62.383 62.300 -0.216 0.000 1.007 76 V CB 1.358 32.824 31.823 -0.594 0.000 1.045 76 V HN 2.550 nan 8.190 nan 0.000 0.432 77 S N 1.226 116.802 115.700 -0.207 0.000 2.606 77 S HA 0.202 4.670 4.470 -0.003 0.000 0.257 77 S C 0.764 175.256 174.600 -0.181 0.000 1.327 77 S CA -0.118 57.968 58.200 -0.191 0.000 0.984 77 S CB 0.708 63.825 63.200 -0.138 0.000 0.941 77 S HN 0.834 nan 8.310 nan 0.000 0.576 78 Q N 0.339 120.051 119.800 -0.146 0.000 2.172 78 Q HA -0.001 4.337 4.340 -0.003 0.000 0.200 78 Q C 2.510 178.458 176.000 -0.087 0.000 0.964 78 Q CA 1.580 57.319 55.803 -0.107 0.000 0.855 78 Q CB -1.080 27.602 28.738 -0.093 0.000 0.918 78 Q HN 0.898 nan 8.270 nan 0.000 0.444 79 A N 0.178 122.947 122.820 -0.085 0.000 1.902 79 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 79 A C 2.400 179.946 177.584 -0.064 0.000 1.181 79 A CA 1.416 53.416 52.037 -0.063 0.000 0.623 79 A CB -0.555 18.413 19.000 -0.054 0.000 0.818 79 A HN 0.201 nan 8.150 nan 0.000 0.443 80 V N -0.050 119.799 119.914 -0.109 0.000 2.307 80 V HA -0.232 3.886 4.120 -0.003 0.000 0.245 80 V C 2.640 178.670 176.094 -0.107 0.000 1.045 80 V CA 2.225 64.447 62.300 -0.132 0.000 1.024 80 V CB -0.787 30.881 31.823 -0.258 0.000 0.651 80 V HN 0.677 nan 8.190 nan 0.000 0.449 81 R N 0.406 120.813 120.500 -0.156 0.000 2.083 81 R HA -0.183 4.155 4.340 -0.003 0.000 0.237 81 R C 2.219 178.561 176.300 0.071 0.000 1.137 81 R CA 2.028 58.123 56.100 -0.009 0.000 0.951 81 R CB -0.301 29.984 30.300 -0.025 0.000 0.851 81 R HN 0.521 nan 8.270 nan 0.000 0.434 82 N N 0.700 119.407 118.700 0.012 0.000 2.166 82 N HA -0.201 4.537 4.740 -0.003 0.000 0.186 82 N C 1.566 177.087 175.510 0.018 0.000 1.019 82 N CA 1.294 54.351 53.050 0.011 0.000 0.856 82 N CB -0.209 38.271 38.487 -0.012 0.000 0.993 82 N HN 0.459 nan 8.380 nan 0.000 0.426 83 E N 0.876 121.088 120.200 0.020 0.000 2.051 83 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 83 E C 1.809 178.433 176.600 0.040 0.000 0.991 83 E CA 1.101 57.514 56.400 0.022 0.000 0.799 83 E CB -0.020 29.692 29.700 0.020 0.000 0.748 83 E HN 0.294 nan 8.360 nan 0.000 0.449 84 A N 1.214 124.091 122.820 0.095 0.000 1.933 84 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 84 A C 2.014 179.617 177.584 0.031 0.000 1.175 84 A CA 1.582 53.679 52.037 0.100 0.000 0.628 84 A CB -0.342 18.820 19.000 0.271 0.000 0.814 84 A HN 0.164 nan 8.150 nan 0.000 0.444 85 K N 0.296 120.720 120.400 0.041 0.000 2.097 85 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 85 K C 2.262 178.852 176.600 -0.017 0.000 1.050 85 K CA 1.563 57.851 56.287 0.002 0.000 0.938 85 K CB -0.205 32.301 32.500 0.012 0.000 0.718 85 K HN 0.660 nan 8.250 nan 0.000 0.442 86 S N 0.482 116.176 115.700 -0.010 0.000 2.481 86 S HA 0.017 4.485 4.470 -0.003 0.000 0.231 86 S C 0.938 175.522 174.600 -0.027 0.000 0.996 86 S CA 0.085 58.274 58.200 -0.018 0.000 0.942 86 S CB 0.018 63.210 63.200 -0.013 0.000 0.768 86 S HN 0.042 nan 8.310 nan 0.000 0.520 87 R N 1.981 122.464 120.500 -0.030 0.000 2.528 87 R HA 0.282 4.620 4.340 -0.003 0.000 0.271 87 R C -0.646 175.617 176.300 -0.062 0.000 1.056 87 R CA -0.479 55.595 56.100 -0.044 0.000 1.117 87 R CB 0.128 30.401 30.300 -0.045 0.000 1.085 87 R HN 0.219 nan 8.270 nan 0.000 0.530 88 D N 2.448 122.807 120.400 -0.068 0.000 2.608 88 D HA 0.201 4.839 4.640 -0.003 0.000 0.224 88 D C -0.690 175.549 176.300 -0.102 0.000 1.123 88 D CA 0.099 54.052 54.000 -0.078 0.000 1.030 88 D CB -0.593 40.167 40.800 -0.067 0.000 1.093 88 D HN 0.232 nan 8.370 nan 0.000 0.497 89 L N 0.601 121.753 121.223 -0.120 0.000 2.393 89 L HA 0.431 4.769 4.340 -0.003 0.000 0.260 89 L C 0.118 176.867 176.870 -0.202 0.000 1.002 89 L CA -0.959 53.788 54.840 -0.155 0.000 0.818 89 L CB 2.474 44.441 42.059 -0.153 0.000 1.369 89 L HN -0.157 nan 8.230 nan 0.000 0.412 90 T N 1.669 116.072 114.554 -0.252 0.000 2.733 90 T HA 0.389 4.737 4.350 -0.003 0.000 0.294 90 T C -0.593 173.823 174.700 -0.474 0.000 0.956 90 T CA -0.207 61.668 62.100 -0.375 0.000 0.987 90 T CB 1.454 70.079 68.868 -0.404 0.000 0.920 90 T HN 0.283 nan 8.240 nan 0.000 0.470 91 V N 5.329 124.912 119.914 -0.553 0.000 2.513 91 V HA 0.737 4.855 4.120 -0.003 0.000 0.299 91 V C -1.566 174.107 176.094 -0.702 0.000 1.035 91 V CA -0.797 61.154 62.300 -0.582 0.000 0.889 91 V CB 0.930 32.443 31.823 -0.518 0.000 0.988 91 V HN 0.752 nan 8.190 nan 0.000 0.440 92 F N 4.304 124.092 119.950 -0.270 0.000 2.477 92 F HA 0.471 4.997 4.527 -0.003 0.000 0.335 92 F C -0.046 175.644 175.800 -0.182 0.000 1.130 92 F CA -0.977 56.930 58.000 -0.154 0.000 0.948 92 F CB 1.734 40.691 39.000 -0.073 0.000 1.154 92 F HN 0.486 nan 8.300 nan 0.000 0.439 93 D N 2.761 123.226 120.400 0.108 0.000 2.396 93 D HA 0.415 5.053 4.640 -0.003 0.000 0.225 93 D C 0.452 176.840 176.300 0.146 0.000 1.121 93 D CA -0.036 54.064 54.000 0.167 0.000 0.853 93 D CB 1.474 42.408 40.800 0.223 0.000 1.043 93 D HN 0.607 nan 8.370 nan 0.000 0.500 94 A N 3.286 126.193 122.820 0.145 0.000 2.302 94 A HA 0.116 4.434 4.320 -0.003 0.000 0.219 94 A C 0.973 178.577 177.584 0.033 0.000 1.243 94 A CA -0.170 51.912 52.037 0.075 0.000 0.856 94 A CB -0.354 18.687 19.000 0.068 0.000 0.893 94 A HN 0.479 nan 8.150 nan 0.000 0.491 95 T N 0.687 115.275 114.554 0.057 0.000 2.908 95 T HA 0.085 4.433 4.350 -0.003 0.000 0.301 95 T C 0.480 175.123 174.700 -0.095 0.000 1.019 95 T CA 0.171 62.259 62.100 -0.020 0.000 1.152 95 T CB 0.016 68.872 68.868 -0.019 0.000 0.966 95 T HN 0.453 nan 8.240 nan 0.000 0.540 96 C N 6.567 125.790 119.300 -0.128 0.000 2.653 96 C HA 0.172 4.630 4.460 -0.003 0.000 0.421 96 C C -0.745 174.095 174.990 -0.249 0.000 1.334 96 C CA -1.703 57.222 59.018 -0.155 0.000 1.885 96 C CB 0.051 27.745 27.740 -0.077 0.000 2.645 96 C HN 0.706 nan 8.230 nan 0.000 0.601 97 P HA -0.100 nan 4.420 nan 0.000 0.219 97 P C 1.204 178.345 177.300 -0.264 0.000 1.146 97 P CA 1.192 64.016 63.100 -0.459 0.000 0.808 97 P CB 0.031 31.188 31.700 -0.904 0.000 0.779 98 L N -1.939 119.189 121.223 -0.160 0.000 2.376 98 L HA -0.060 4.278 4.340 -0.003 0.000 0.219 98 L C 2.176 179.003 176.870 -0.072 0.000 1.133 98 L CA 1.343 56.169 54.840 -0.025 0.000 0.816 98 L CB -1.274 40.857 42.059 0.119 0.000 0.933 98 L HN -0.102 nan 8.230 nan 0.000 0.449 99 V N -1.644 118.180 119.914 -0.150 0.000 2.500 99 V HA -0.132 3.986 4.120 -0.003 0.000 0.243 99 V C 2.299 178.143 176.094 -0.416 0.000 1.039 99 V CA 1.564 63.723 62.300 -0.235 0.000 1.053 99 V CB -0.365 31.307 31.823 -0.252 0.000 0.695 99 V HN 0.372 nan 8.190 nan 0.000 0.463 100 T N -0.002 114.328 114.554 -0.373 0.000 2.759 100 T HA -0.266 4.082 4.350 -0.003 0.000 0.269 100 T C 1.918 176.537 174.700 -0.134 0.000 1.042 100 T CA 1.886 63.804 62.100 -0.303 0.000 1.140 100 T CB -0.214 68.545 68.868 -0.182 0.000 0.864 100 T HN 0.436 nan 8.240 nan 0.000 0.455 101 K N 0.850 121.184 120.400 -0.109 0.000 2.063 101 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 101 K C 2.126 178.719 176.600 -0.011 0.000 1.048 101 K CA 1.223 57.482 56.287 -0.047 0.000 0.928 101 K CB -0.225 32.253 32.500 -0.036 0.000 0.713 101 K HN 0.202 nan 8.250 nan 0.000 0.442 102 V N 0.895 120.804 119.914 -0.009 0.000 2.358 102 V HA -0.197 3.921 4.120 -0.003 0.000 0.246 102 V C 2.135 178.312 176.094 0.140 0.000 1.047 102 V CA 1.784 64.113 62.300 0.049 0.000 1.035 102 V CB -0.777 31.083 31.823 0.061 0.000 0.658 102 V HN 0.375 nan 8.190 nan 0.000 0.452 103 H N -0.360 118.702 119.070 -0.013 0.000 2.319 103 H HA -0.144 4.410 4.556 -0.004 0.000 0.297 103 H C 2.308 177.627 175.328 -0.015 0.000 1.097 103 H CA 1.728 57.769 56.048 -0.012 0.000 1.285 103 H CB -0.455 29.294 29.762 -0.020 0.000 1.368 103 H HN 0.206 nan 8.280 nan 0.000 0.495 104 M N 0.363 120.034 119.600 0.119 0.000 2.149 104 M HA -0.130 4.348 4.480 -0.003 0.000 0.261 104 M C 1.901 178.216 176.300 0.025 0.000 1.064 104 M CA 1.250 56.578 55.300 0.048 0.000 1.102 104 M CB -0.573 32.040 32.600 0.022 0.000 1.369 104 M HN 0.268 nan 8.290 nan 0.000 0.408 105 E N -0.052 120.164 120.200 0.027 0.000 2.106 105 E HA -0.071 4.277 4.350 -0.003 0.000 0.192 105 E C 2.361 178.977 176.600 0.026 0.000 0.984 105 E CA 0.931 57.337 56.400 0.009 0.000 0.806 105 E CB -0.430 29.264 29.700 -0.010 0.000 0.750 105 E HN 0.327 nan 8.360 nan 0.000 0.458 106 V N 1.600 121.543 119.914 0.048 0.000 2.358 106 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 106 V C 2.433 178.562 176.094 0.059 0.000 1.047 106 V CA 1.727 64.079 62.300 0.086 0.000 1.035 106 V CB -0.822 31.046 31.823 0.076 0.000 0.658 106 V HN 0.230 nan 8.190 nan 0.000 0.452 107 A N -0.152 122.666 122.820 -0.004 0.000 1.972 107 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 107 A C 2.408 179.944 177.584 -0.079 0.000 1.169 107 A CA 1.944 53.941 52.037 -0.067 0.000 0.635 107 A CB -0.545 18.425 19.000 -0.051 0.000 0.810 107 A HN 0.482 nan 8.150 nan 0.000 0.446 108 R N -0.417 120.062 120.500 -0.035 0.000 2.073 108 R HA -0.099 4.239 4.340 -0.003 0.000 0.234 108 R C 2.343 178.623 176.300 -0.034 0.000 1.134 108 R CA 1.421 57.501 56.100 -0.034 0.000 0.952 108 R CB -0.400 29.891 30.300 -0.016 0.000 0.850 108 R HN 0.438 nan 8.270 nan 0.000 0.433 109 A N -0.164 122.662 122.820 0.010 0.000 1.902 109 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 109 A C 2.158 179.740 177.584 -0.003 0.000 1.181 109 A CA 1.929 54.010 52.037 0.073 0.000 0.623 109 A CB -0.753 18.361 19.000 0.190 0.000 0.818 109 A HN 0.466 nan 8.150 nan 0.000 0.443 110 S N -0.873 114.663 115.700 -0.274 0.000 2.382 110 S HA -0.186 4.282 4.470 -0.003 0.000 0.228 110 S C 2.185 176.547 174.600 -0.397 0.000 1.027 110 S CA 1.469 59.152 58.200 -0.861 0.000 0.991 110 S CB -0.376 62.191 63.200 -1.055 0.000 0.823 110 S HN 0.620 nan 8.310 nan 0.000 0.469 111 R N 0.285 120.650 120.500 -0.225 0.000 2.096 111 R HA 0.068 4.406 4.340 -0.003 0.000 0.235 111 R C 2.196 178.440 176.300 -0.093 0.000 1.127 111 R CA 1.292 57.309 56.100 -0.138 0.000 0.968 111 R CB -0.084 30.159 30.300 -0.094 0.000 0.861 111 R HN 0.334 nan 8.270 nan 0.000 0.440 112 R N -1.000 119.460 120.500 -0.067 0.000 2.310 112 R HA 0.099 4.437 4.340 -0.003 0.000 0.202 112 R C 0.840 177.131 176.300 -0.015 0.000 0.933 112 R CA 0.553 56.635 56.100 -0.030 0.000 1.054 112 R CB 0.492 30.787 30.300 -0.008 0.000 0.985 112 R HN 0.479 nan 8.270 nan 0.000 0.489 113 G N 1.698 110.479 108.800 -0.033 0.000 2.179 113 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.257 113 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.257 113 G C -0.387 174.566 174.900 0.088 0.000 1.010 113 G CA 0.147 45.254 45.100 0.012 0.000 0.736 113 G HN 0.401 nan 8.290 nan 0.000 0.513 114 E N 0.453 120.722 120.200 0.115 0.000 2.191 114 E HA 0.412 4.760 4.350 -0.003 0.000 0.278 114 E C 0.183 176.896 176.600 0.189 0.000 0.972 114 E CA -0.663 55.809 56.400 0.120 0.000 0.804 114 E CB 1.150 30.893 29.700 0.072 0.000 1.110 114 E HN 0.566 nan 8.360 nan 0.000 0.394 115 E N 1.167 121.427 120.200 0.100 0.000 2.398 115 E HA 0.176 4.524 4.350 -0.003 0.000 0.263 115 E C -0.632 175.943 176.600 -0.040 0.000 1.046 115 E CA 0.237 56.637 56.400 -0.001 0.000 0.908 115 E CB 0.895 30.657 29.700 0.103 0.000 0.963 115 E HN 0.209 nan 8.360 nan 0.000 0.431 116 S N 1.356 116.941 115.700 -0.193 0.000 2.570 116 S HA 0.537 5.005 4.470 -0.003 0.000 0.286 116 S C -0.609 173.950 174.600 -0.068 0.000 1.099 116 S CA -0.681 57.458 58.200 -0.101 0.000 0.913 116 S CB 0.977 64.124 63.200 -0.088 0.000 1.085 116 S HN 0.312 nan 8.310 nan 0.000 0.480 117 I N 2.328 122.922 120.570 0.039 0.000 2.436 117 I HA 0.424 4.592 4.170 -0.003 0.000 0.289 117 I C -0.932 175.240 176.117 0.093 0.000 1.010 117 I CA -0.498 60.851 61.300 0.083 0.000 1.098 117 I CB 1.436 39.492 38.000 0.094 0.000 1.266 117 I HN 0.299 nan 8.210 nan 0.000 0.434 118 L N 6.860 128.111 121.223 0.047 0.000 2.307 118 L HA 0.533 4.871 4.340 -0.003 0.000 0.284 118 L C -0.969 175.913 176.870 0.021 0.000 1.023 118 L CA -0.889 53.978 54.840 0.045 0.000 0.810 118 L CB 1.635 43.700 42.059 0.011 0.000 1.231 118 L HN 0.461 nan 8.230 nan 0.000 0.423 119 I N 4.355 124.936 120.570 0.018 0.000 2.304 119 I HA 0.669 4.837 4.170 -0.003 0.000 0.291 119 I C 0.577 176.628 176.117 -0.109 0.000 1.018 119 I CA 0.047 61.314 61.300 -0.055 0.000 1.260 119 I CB 1.177 39.140 38.000 -0.063 0.000 1.390 119 I HN 0.627 nan 8.210 nan 0.000 0.475 120 G N 4.675 113.371 108.800 -0.173 0.000 2.488 120 G HA2 0.334 4.292 3.960 -0.003 0.000 0.301 120 G HA3 0.334 4.292 3.960 -0.003 0.000 0.301 120 G C -1.590 173.130 174.900 -0.300 0.000 1.339 120 G CA -0.744 44.190 45.100 -0.277 0.000 0.803 120 G HN 0.380 nan 8.290 nan 0.000 0.482 121 H N 0.461 119.539 119.070 0.013 0.000 2.556 121 H HA 0.618 5.172 4.556 -0.003 0.000 0.310 121 H C 0.858 176.228 175.328 0.069 0.000 1.057 121 H CA 0.168 56.238 56.048 0.037 0.000 1.264 121 H CB 1.212 31.000 29.762 0.044 0.000 1.404 121 H HN 0.806 nan 8.280 nan 0.000 0.462 122 A N 1.983 124.898 122.820 0.159 0.000 2.561 122 A HA 0.343 4.661 4.320 -0.003 0.000 0.234 122 A C 1.533 179.189 177.584 0.120 0.000 1.055 122 A CA 0.971 53.074 52.037 0.111 0.000 0.756 122 A CB -0.407 18.639 19.000 0.076 0.000 0.986 122 A HN 1.056 nan 8.150 nan 0.000 0.505 123 G N 0.180 109.038 108.800 0.098 0.000 2.268 123 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.240 123 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.240 123 G C 0.465 175.417 174.900 0.087 0.000 1.010 123 G CA 0.526 45.671 45.100 0.075 0.000 0.618 123 G HN 1.395 nan 8.290 nan 0.000 0.516 124 H N 3.463 122.576 119.070 0.070 0.000 2.848 124 H HA 0.224 4.777 4.556 -0.004 0.000 0.341 124 H C -0.526 174.852 175.328 0.083 0.000 1.060 124 H CA -0.462 55.636 56.048 0.083 0.000 1.444 124 H CB 1.641 31.481 29.762 0.130 0.000 1.446 124 H HN 0.178 nan 8.280 nan 0.000 0.583 125 P HA -0.196 nan 4.420 nan 0.000 0.217 125 P C 1.208 178.649 177.300 0.236 0.000 1.148 125 P CA 1.366 64.493 63.100 0.045 0.000 0.828 125 P CB 0.267 31.918 31.700 -0.082 0.000 0.783 126 E N -0.020 120.505 120.200 0.542 0.000 2.106 126 E HA -0.094 4.254 4.350 -0.003 0.000 0.192 126 E C 1.950 178.693 176.600 0.240 0.000 0.984 126 E CA 0.772 57.394 56.400 0.369 0.000 0.806 126 E CB -0.197 29.683 29.700 0.300 0.000 0.750 126 E HN -0.027 nan 8.360 nan 0.000 0.458 127 V N 1.838 121.891 119.914 0.231 0.000 2.358 127 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 127 V C 2.287 178.431 176.094 0.084 0.000 1.047 127 V CA 1.763 64.139 62.300 0.126 0.000 1.035 127 V CB -0.432 31.463 31.823 0.120 0.000 0.658 127 V HN 0.264 nan 8.190 nan 0.000 0.452 128 E N 0.689 120.943 120.200 0.090 0.000 2.058 128 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 128 E C 2.338 178.934 176.600 -0.008 0.000 0.997 128 E CA 1.648 58.068 56.400 0.034 0.000 0.801 128 E CB -0.708 29.010 29.700 0.030 0.000 0.746 128 E HN 0.619 nan 8.360 nan 0.000 0.450 129 G N 0.599 109.407 108.800 0.015 0.000 2.404 129 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.215 129 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.215 129 G C 1.717 176.484 174.900 -0.221 0.000 1.174 129 G CA 1.396 46.464 45.100 -0.052 0.000 0.780 129 G HN 0.229 nan 8.290 nan 0.000 0.537 130 T N 1.609 116.124 114.554 -0.065 0.000 2.737 130 T HA -0.063 4.285 4.350 -0.003 0.000 0.265 130 T C 2.538 177.171 174.700 -0.111 0.000 1.038 130 T CA 1.140 63.169 62.100 -0.119 0.000 1.144 130 T CB -0.178 68.753 68.868 0.104 0.000 0.866 130 T HN 0.024 nan 8.240 nan 0.000 0.434 131 M N 1.150 120.718 119.600 -0.054 0.000 2.213 131 M HA 0.013 4.491 4.480 -0.003 0.000 0.263 131 M C 2.576 178.844 176.300 -0.052 0.000 1.062 131 M CA 1.145 56.416 55.300 -0.049 0.000 1.105 131 M CB -1.511 31.066 32.600 -0.039 0.000 1.385 131 M HN 0.366 nan 8.290 nan 0.000 0.417 132 G N -0.238 108.506 108.800 -0.094 0.000 2.776 132 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.209 132 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.209 132 G C 1.320 176.142 174.900 -0.131 0.000 1.145 132 G CA 0.189 45.227 45.100 -0.103 0.000 0.791 132 G HN 0.425 nan 8.290 nan 0.000 0.530 133 Q N -0.889 118.823 119.800 -0.147 0.000 2.356 133 Q HA 0.139 4.477 4.340 -0.003 0.000 0.205 133 Q C -0.469 175.496 176.000 -0.058 0.000 0.901 133 Q CA -0.210 55.507 55.803 -0.143 0.000 0.938 133 Q CB 0.425 29.045 28.738 -0.196 0.000 1.081 133 Q HN 0.604 nan 8.270 nan 0.000 0.517 134 Y N 1.195 121.420 120.300 -0.124 0.000 2.328 134 Y HA 0.206 4.755 4.550 -0.002 0.000 0.337 134 Y C 0.440 176.281 175.900 -0.099 0.000 1.008 134 Y CA -0.290 57.745 58.100 -0.107 0.000 1.129 134 Y CB 1.193 39.580 38.460 -0.122 0.000 1.185 134 Y HN -0.034 nan 8.280 nan 0.000 0.476 135 S N 2.096 117.634 115.700 -0.268 0.000 3.101 135 S HA 0.173 4.641 4.470 -0.003 0.000 0.252 135 S C -0.646 173.859 174.600 -0.158 0.000 0.920 135 S CA -0.754 57.371 58.200 -0.124 0.000 1.158 135 S CB -0.738 62.397 63.200 -0.108 0.000 1.125 135 S HN 0.743 nan 8.310 nan 0.000 0.608 136 N N 2.186 120.711 118.700 -0.292 0.000 2.462 136 N HA 0.385 5.123 4.740 -0.003 0.000 0.242 136 N C -2.098 173.427 175.510 0.025 0.000 1.010 136 N CA -2.130 50.822 53.050 -0.164 0.000 0.939 136 N CB 1.357 39.682 38.487 -0.270 0.000 1.127 136 N HN -0.061 nan 8.380 nan 0.000 0.509 137 P HA -0.174 nan 4.420 nan 0.000 0.216 137 P C 0.355 177.687 177.300 0.054 0.000 1.150 137 P CA 1.219 64.343 63.100 0.040 0.000 0.843 137 P CB 0.251 31.960 31.700 0.015 0.000 0.787 138 E N -0.735 119.489 120.200 0.041 0.000 2.268 138 E HA -0.040 4.308 4.350 -0.003 0.000 0.195 138 E C 1.561 178.209 176.600 0.079 0.000 0.995 138 E CA 0.821 57.248 56.400 0.046 0.000 0.836 138 E CB -0.352 29.363 29.700 0.025 0.000 0.763 138 E HN 0.284 nan 8.360 nan 0.000 0.491 139 G N 0.238 109.116 108.800 0.130 0.000 3.022 139 G HA2 0.545 4.503 3.960 -0.003 0.000 0.157 139 G HA3 0.545 4.503 3.960 -0.003 0.000 0.157 139 G C -0.054 174.926 174.900 0.134 0.000 1.468 139 G CA 0.137 45.357 45.100 0.199 0.000 1.058 139 G HN 0.304 nan 8.290 nan 0.000 0.581 140 G N -1.862 106.920 108.800 -0.030 0.000 2.442 140 G HA2 0.517 4.475 3.960 -0.003 0.000 0.296 140 G HA3 0.517 4.475 3.960 -0.003 0.000 0.296 140 G C -1.737 172.401 174.900 -1.270 0.000 1.564 140 G CA -0.525 44.256 45.100 -0.531 0.000 0.828 140 G HN 0.723 nan 8.290 nan 0.000 0.571 141 M N 1.565 120.346 119.600 -1.366 0.000 2.106 141 M HA 0.732 5.211 4.480 -0.003 0.000 0.288 141 M C -1.979 173.758 176.300 -0.938 0.000 0.941 141 M CA -0.967 53.662 55.300 -1.118 0.000 0.934 141 M CB 0.937 33.066 32.600 -0.785 0.000 1.551 141 M HN 0.483 nan 8.290 nan 0.000 0.437 142 Y N 4.015 124.194 120.300 -0.202 0.000 2.468 142 Y HA 0.745 5.293 4.550 -0.003 0.000 0.342 142 Y C -0.985 174.867 175.900 -0.080 0.000 1.021 142 Y CA -1.184 56.847 58.100 -0.115 0.000 1.079 142 Y CB 1.547 39.949 38.460 -0.097 0.000 1.226 142 Y HN 0.626 nan 8.280 nan 0.000 0.460 143 L N 4.308 125.588 121.223 0.095 0.000 2.322 143 L HA 0.825 5.163 4.340 -0.003 0.000 0.281 143 L C -0.917 175.976 176.870 0.038 0.000 1.014 143 L CA -0.781 54.085 54.840 0.043 0.000 0.815 143 L CB 1.365 43.438 42.059 0.024 0.000 1.247 143 L HN 0.516 nan 8.230 nan 0.000 0.421 144 V N 1.483 121.400 119.914 0.004 0.000 2.735 144 V HA 0.653 4.771 4.120 -0.003 0.000 0.310 144 V C -0.004 176.055 176.094 -0.058 0.000 1.061 144 V CA -0.384 61.901 62.300 -0.026 0.000 0.913 144 V CB 1.754 33.547 31.823 -0.049 0.000 1.005 144 V HN 0.877 nan 8.190 nan 0.000 0.428 145 E N 2.196 122.365 120.200 -0.051 0.000 2.539 145 E HA 0.302 4.650 4.350 -0.003 0.000 0.215 145 E C 0.366 176.931 176.600 -0.060 0.000 0.965 145 E CA 0.663 57.033 56.400 -0.050 0.000 1.019 145 E CB 1.137 30.859 29.700 0.036 0.000 1.059 145 E HN 0.989 nan 8.360 nan 0.000 0.496 146 S N -1.229 114.413 115.700 -0.097 0.000 2.636 146 S HA 0.255 4.723 4.470 -0.003 0.000 0.268 146 S C -2.676 171.775 174.600 -0.249 0.000 1.159 146 S CA -1.117 57.005 58.200 -0.130 0.000 0.815 146 S CB 1.676 64.832 63.200 -0.073 0.000 1.130 146 S HN -0.322 nan 8.310 nan 0.000 0.471 147 P HA -0.039 nan 4.420 nan 0.000 0.215 147 P C 0.738 177.546 177.300 -0.820 0.000 1.153 147 P CA 1.325 64.007 63.100 -0.697 0.000 0.853 147 P CB -0.098 31.305 31.700 -0.495 0.000 0.788 148 D N -0.513 119.708 120.400 -0.299 0.000 2.133 148 D HA -0.173 4.465 4.640 -0.003 0.000 0.195 148 D C 1.437 177.708 176.300 -0.048 0.000 0.997 148 D CA 1.196 55.180 54.000 -0.027 0.000 0.840 148 D CB -0.624 40.210 40.800 0.056 0.000 0.947 148 D HN 0.194 nan 8.370 nan 0.000 0.452 149 D N 0.158 120.495 120.400 -0.106 0.000 2.144 149 D HA -0.090 4.548 4.640 -0.003 0.000 0.199 149 D C 2.332 178.586 176.300 -0.077 0.000 0.984 149 D CA 0.337 54.301 54.000 -0.060 0.000 0.834 149 D CB -0.143 40.624 40.800 -0.056 0.000 0.955 149 D HN 0.097 nan 8.370 nan 0.000 0.465 150 V N 0.080 119.863 119.914 -0.219 0.000 2.307 150 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 150 V C 2.169 178.232 176.094 -0.053 0.000 1.045 150 V CA 1.295 63.470 62.300 -0.209 0.000 1.024 150 V CB -0.775 30.754 31.823 -0.490 0.000 0.651 150 V HN 0.327 nan 8.190 nan 0.000 0.449 151 W N 1.177 122.436 121.300 -0.069 0.000 2.364 151 W HA -0.195 4.464 4.660 -0.003 0.000 0.281 151 W C 2.213 178.693 176.519 -0.066 0.000 1.219 151 W CA 0.951 58.244 57.345 -0.088 0.000 1.220 151 W CB -0.051 29.368 29.460 -0.068 0.000 1.127 151 W HN 0.331 nan 8.180 nan 0.000 0.556 152 K N 0.054 120.561 120.400 0.177 0.000 2.358 152 K HA 0.210 4.528 4.320 -0.003 0.000 0.200 152 K C 0.444 177.081 176.600 0.062 0.000 1.030 152 K CA -0.200 56.147 56.287 0.099 0.000 1.097 152 K CB -0.164 32.383 32.500 0.078 0.000 0.862 152 K HN 0.104 nan 8.250 nan 0.000 0.534 153 L N 2.491 123.757 121.223 0.071 0.000 2.380 153 L HA 0.182 4.520 4.340 -0.003 0.000 0.273 153 L C -0.947 175.961 176.870 0.063 0.000 1.138 153 L CA 0.068 54.934 54.840 0.043 0.000 0.832 153 L CB 1.205 43.310 42.059 0.077 0.000 1.124 153 L HN 0.159 nan 8.230 nan 0.000 0.454 154 T N 4.135 118.654 114.554 -0.059 0.000 2.797 154 T HA 0.552 4.900 4.350 -0.003 0.000 0.279 154 T C -0.475 174.091 174.700 -0.224 0.000 0.991 154 T CA -0.399 61.668 62.100 -0.055 0.000 0.979 154 T CB 1.868 70.711 68.868 -0.041 0.000 0.943 154 T HN 0.306 nan 8.240 nan 0.000 0.444 155 V N 3.396 123.225 119.914 -0.142 0.000 2.914 155 V HA 0.370 4.488 4.120 -0.003 0.000 0.314 155 V C 0.963 177.014 176.094 -0.073 0.000 1.084 155 V CA -0.935 61.224 62.300 -0.236 0.000 0.963 155 V CB 2.295 33.915 31.823 -0.338 0.000 1.025 155 V HN 0.803 nan 8.190 nan 0.000 0.432 156 K N 1.490 121.875 120.400 -0.024 0.000 2.031 156 K HA -0.000 4.318 4.320 -0.003 0.000 0.205 156 K C 0.579 177.189 176.600 0.016 0.000 1.049 156 K CA 1.277 57.576 56.287 0.020 0.000 0.939 156 K CB 0.056 32.589 32.500 0.055 0.000 0.717 156 K HN 0.552 nan 8.250 nan 0.000 0.438 157 N N 0.922 119.626 118.700 0.007 0.000 2.690 157 N HA -0.001 4.737 4.740 -0.003 0.000 0.255 157 N C -0.432 175.069 175.510 -0.015 0.000 1.195 157 N CA -0.242 52.813 53.050 0.010 0.000 0.790 157 N CB 0.827 39.327 38.487 0.022 0.000 1.216 157 N HN 0.148 nan 8.380 nan 0.000 0.528 158 E N 0.297 120.491 120.200 -0.010 0.000 2.515 158 E HA -0.122 4.226 4.350 -0.003 0.000 0.201 158 E C 0.435 177.051 176.600 0.027 0.000 1.071 158 E CA 0.590 56.972 56.400 -0.029 0.000 0.880 158 E CB 0.293 30.071 29.700 0.131 0.000 0.828 158 E HN 0.402 nan 8.360 nan 0.000 0.540 159 E N 1.612 121.831 120.200 0.031 0.000 2.230 159 E HA 0.018 4.366 4.350 -0.003 0.000 0.192 159 E C 0.005 176.622 176.600 0.029 0.000 0.987 159 E CA 0.743 57.167 56.400 0.039 0.000 0.841 159 E CB 0.333 30.054 29.700 0.036 0.000 0.783 159 E HN 0.088 nan 8.360 nan 0.000 0.481 160 K N 0.504 120.914 120.400 0.015 0.000 2.679 160 K HA 0.347 4.665 4.320 -0.003 0.000 0.188 160 K C -1.094 175.507 176.600 0.002 0.000 1.055 160 K CA -0.140 56.156 56.287 0.016 0.000 1.006 160 K CB 1.026 33.539 32.500 0.022 0.000 1.317 160 K HN -0.003 nan 8.250 nan 0.000 0.584 161 L N 1.362 122.581 121.223 -0.007 0.000 2.381 161 L HA 0.524 4.862 4.340 -0.003 0.000 0.268 161 L C -0.495 176.385 176.870 0.016 0.000 0.997 161 L CA -0.596 54.225 54.840 -0.032 0.000 0.818 161 L CB 2.295 44.271 42.059 -0.138 0.000 1.310 161 L HN 0.499 nan 8.230 nan 0.000 0.416 162 S N 1.458 117.173 115.700 0.025 0.000 2.588 162 S HA 0.777 5.245 4.470 -0.003 0.000 0.275 162 S C -0.960 173.697 174.600 0.094 0.000 1.130 162 S CA -0.717 57.501 58.200 0.029 0.000 0.855 162 S CB 2.232 65.418 63.200 -0.023 0.000 1.116 162 S HN 0.452 nan 8.310 nan 0.000 0.472 163 F N -0.361 119.586 119.950 -0.005 0.000 2.603 163 F HA 0.976 5.502 4.527 -0.002 0.000 0.317 163 F C -1.204 174.596 175.800 -0.000 0.000 1.066 163 F CA -1.279 56.717 58.000 -0.007 0.000 0.941 163 F CB 1.299 40.299 39.000 -0.001 0.000 1.291 163 F HN 0.591 nan 8.300 nan 0.000 0.472 164 M N 1.275 120.988 119.600 0.189 0.000 2.716 164 M HA 0.720 5.199 4.480 -0.003 0.000 0.278 164 M C -0.535 175.883 176.300 0.196 0.000 1.281 164 M CA -0.353 54.997 55.300 0.083 0.000 0.814 164 M CB 2.633 35.253 32.600 0.032 0.000 1.719 164 M HN 0.895 nan 8.290 nan 0.000 0.457 165 T N -2.531 112.094 114.554 0.118 0.000 2.864 165 T HA 0.620 4.968 4.350 -0.003 0.000 0.299 165 T C -1.008 173.710 174.700 0.029 0.000 1.166 165 T CA -0.981 61.167 62.100 0.081 0.000 1.007 165 T CB 1.664 70.589 68.868 0.094 0.000 1.219 165 T HN 0.716 nan 8.240 nan 0.000 0.506 166 Q N 0.342 120.132 119.800 -0.018 0.000 2.394 166 Q HA 0.298 4.636 4.340 -0.003 0.000 0.248 166 Q C 1.360 177.343 176.000 -0.028 0.000 0.992 166 Q CA 0.258 56.037 55.803 -0.040 0.000 0.888 166 Q CB 0.931 29.601 28.738 -0.114 0.000 1.257 166 Q HN 0.963 nan 8.270 nan 0.000 0.462 167 T N -2.011 112.528 114.554 -0.024 0.000 3.085 167 T HA -0.053 4.295 4.350 -0.003 0.000 0.263 167 T C 1.170 175.856 174.700 -0.023 0.000 1.127 167 T CA 1.019 63.111 62.100 -0.014 0.000 1.103 167 T CB -0.158 68.704 68.868 -0.009 0.000 0.921 167 T HN 0.697 nan 8.240 nan 0.000 0.510 168 T N -0.145 114.389 114.554 -0.034 0.000 3.228 168 T HA 0.509 4.857 4.350 -0.003 0.000 0.278 168 T C 0.381 175.085 174.700 0.007 0.000 1.014 168 T CA -0.697 61.394 62.100 -0.015 0.000 0.904 168 T CB -0.492 68.374 68.868 -0.004 0.000 1.110 168 T HN 0.315 nan 8.240 nan 0.000 0.541 169 L N 1.688 122.907 121.223 -0.006 0.000 2.476 169 L HA 0.414 4.753 4.340 -0.003 0.000 0.255 169 L C 1.088 177.973 176.870 0.025 0.000 1.218 169 L CA -0.848 54.001 54.840 0.015 0.000 0.819 169 L CB 0.397 42.429 42.059 -0.045 0.000 1.119 169 L HN 0.236 nan 8.230 nan 0.000 0.485 170 S N 0.012 115.738 115.700 0.043 0.000 2.516 170 S HA 0.078 4.546 4.470 -0.003 0.000 0.282 170 S C 1.053 175.660 174.600 0.011 0.000 1.286 170 S CA -0.770 57.446 58.200 0.028 0.000 1.066 170 S CB 0.892 64.112 63.200 0.033 0.000 0.884 170 S HN 0.387 nan 8.310 nan 0.000 0.491 171 V N 4.867 124.786 119.914 0.008 0.000 2.295 171 V HA -0.131 3.987 4.120 -0.003 0.000 0.246 171 V C 2.157 178.252 176.094 0.002 0.000 1.049 171 V CA 2.205 64.509 62.300 0.007 0.000 1.024 171 V CB -0.725 31.104 31.823 0.010 0.000 0.648 171 V HN 0.815 nan 8.190 nan 0.000 0.447 172 D N 0.008 120.409 120.400 0.002 0.000 2.097 172 D HA -0.163 4.475 4.640 -0.003 0.000 0.195 172 D C 1.930 178.224 176.300 -0.011 0.000 0.989 172 D CA 1.540 55.538 54.000 -0.003 0.000 0.827 172 D CB -0.416 40.383 40.800 -0.001 0.000 0.966 172 D HN 0.411 nan 8.370 nan 0.000 0.456 173 D N -0.138 120.257 120.400 -0.009 0.000 2.117 173 D HA -0.084 4.554 4.640 -0.003 0.000 0.197 173 D C 1.997 178.272 176.300 -0.042 0.000 0.987 173 D CA 1.084 55.073 54.000 -0.018 0.000 0.829 173 D CB -0.518 40.283 40.800 0.001 0.000 0.961 173 D HN 0.142 nan 8.370 nan 0.000 0.460 174 T N -0.327 114.204 114.554 -0.039 0.000 2.788 174 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 174 T C 1.990 176.647 174.700 -0.072 0.000 1.044 174 T CA 1.414 63.478 62.100 -0.060 0.000 1.139 174 T CB -0.294 68.553 68.868 -0.035 0.000 0.867 174 T HN 0.059 nan 8.240 nan 0.000 0.454 175 S N 1.046 116.719 115.700 -0.044 0.000 2.370 175 S HA -0.188 4.281 4.470 -0.003 0.000 0.226 175 S C 1.725 176.284 174.600 -0.068 0.000 1.033 175 S CA 1.493 59.668 58.200 -0.043 0.000 1.011 175 S CB -0.535 62.654 63.200 -0.017 0.000 0.852 175 S HN 0.392 nan 8.310 nan 0.000 0.457 176 D N 0.741 121.100 120.400 -0.068 0.000 2.117 176 D HA -0.066 4.572 4.640 -0.003 0.000 0.197 176 D C 2.114 178.322 176.300 -0.153 0.000 0.987 176 D CA 1.245 55.196 54.000 -0.082 0.000 0.829 176 D CB -0.653 40.108 40.800 -0.064 0.000 0.961 176 D HN 0.343 nan 8.370 nan 0.000 0.460 177 V N 1.550 121.356 119.914 -0.180 0.000 2.343 177 V HA -0.203 3.915 4.120 -0.003 0.000 0.247 177 V C 2.447 178.361 176.094 -0.301 0.000 1.051 177 V CA 0.933 63.078 62.300 -0.259 0.000 1.036 177 V CB -0.274 31.416 31.823 -0.222 0.000 0.654 177 V HN 0.158 nan 8.190 nan 0.000 0.451 178 I N 0.392 120.794 120.570 -0.280 0.000 2.226 178 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 178 I C 2.310 178.287 176.117 -0.234 0.000 1.100 178 I CA 1.635 62.720 61.300 -0.358 0.000 1.374 178 I CB -1.399 36.434 38.000 -0.278 0.000 1.057 178 I HN 0.327 nan 8.210 nan 0.000 0.413 179 D N 1.108 121.419 120.400 -0.148 0.000 2.123 179 D HA -0.136 4.502 4.640 -0.003 0.000 0.196 179 D C 2.276 178.529 176.300 -0.078 0.000 0.992 179 D CA 1.679 55.634 54.000 -0.076 0.000 0.833 179 D CB -0.070 40.710 40.800 -0.033 0.000 0.954 179 D HN 0.327 nan 8.370 nan 0.000 0.455 180 A N 0.340 123.038 122.820 -0.204 0.000 1.930 180 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 180 A C 2.389 179.795 177.584 -0.296 0.000 1.175 180 A CA 0.794 52.593 52.037 -0.396 0.000 0.627 180 A CB -0.702 17.660 19.000 -1.064 0.000 0.815 180 A HN 0.208 nan 8.150 nan 0.000 0.443 181 L N -1.050 120.017 121.223 -0.260 0.000 2.046 181 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 181 L C 2.851 179.725 176.870 0.006 0.000 1.077 181 L CA 1.415 56.192 54.840 -0.105 0.000 0.747 181 L CB -0.405 41.546 42.059 -0.179 0.000 0.896 181 L HN 0.349 nan 8.230 nan 0.000 0.432 182 R N -0.163 120.323 120.500 -0.023 0.000 2.148 182 R HA -0.107 4.231 4.340 -0.003 0.000 0.223 182 R C 2.211 178.538 176.300 0.045 0.000 1.088 182 R CA 0.856 56.983 56.100 0.045 0.000 0.985 182 R CB -0.070 30.253 30.300 0.038 0.000 0.880 182 R HN 0.368 nan 8.270 nan 0.000 0.451 183 K N -0.019 120.405 120.400 0.039 0.000 2.116 183 K HA -0.102 4.216 4.320 -0.003 0.000 0.203 183 K C 2.117 178.720 176.600 0.004 0.000 1.052 183 K CA 0.872 57.193 56.287 0.058 0.000 0.952 183 K CB 0.027 32.611 32.500 0.141 0.000 0.729 183 K HN -0.097 nan 8.250 nan 0.000 0.446 184 R N 0.503 120.960 120.500 -0.071 0.000 2.093 184 R HA 0.019 4.357 4.340 -0.003 0.000 0.224 184 R C -0.064 175.910 176.300 -0.544 0.000 1.101 184 R CA 1.195 57.072 56.100 -0.372 0.000 0.979 184 R CB 0.174 30.087 30.300 -0.645 0.000 0.877 184 R HN -0.012 nan 8.270 nan 0.000 0.441 185 F N 1.551 121.534 119.950 0.055 0.000 2.564 185 F HA 0.399 4.924 4.527 -0.003 0.000 0.361 185 F C -1.582 174.247 175.800 0.047 0.000 1.161 185 F CA -2.286 55.739 58.000 0.042 0.000 1.198 185 F CB 2.019 41.039 39.000 0.034 0.000 1.424 185 F HN 0.005 nan 8.300 nan 0.000 0.517 186 P HA -0.194 nan 4.420 nan 0.000 0.222 186 P C 0.569 177.943 177.300 0.123 0.000 1.142 186 P CA 1.398 64.569 63.100 0.118 0.000 0.788 186 P CB 0.269 32.015 31.700 0.077 0.000 0.767 187 K N -0.898 119.587 120.400 0.142 0.000 2.372 187 K HA 0.216 4.534 4.320 -0.003 0.000 0.200 187 K C 1.003 177.674 176.600 0.119 0.000 1.022 187 K CA -0.551 55.803 56.287 0.111 0.000 1.125 187 K CB 0.173 32.725 32.500 0.088 0.000 0.855 187 K HN 0.192 nan 8.250 nan 0.000 0.524 188 I N 1.539 122.209 120.570 0.167 0.000 2.752 188 I HA -0.041 4.128 4.170 -0.003 0.000 0.287 188 I C -0.462 175.763 176.117 0.180 0.000 1.188 188 I CA 0.014 61.421 61.300 0.179 0.000 1.427 188 I CB 0.735 38.892 38.000 0.261 0.000 1.365 188 I HN -0.215 nan 8.210 nan 0.000 0.585 189 V N 7.278 127.268 119.914 0.127 0.000 2.628 189 V HA 0.965 5.083 4.120 -0.003 0.000 0.306 189 V C 0.068 176.097 176.094 -0.109 0.000 1.045 189 V CA 0.429 62.757 62.300 0.047 0.000 0.905 189 V CB 1.366 33.192 31.823 0.004 0.000 0.997 189 V HN 0.975 nan 8.190 nan 0.000 0.436 190 G N 5.433 114.092 108.800 -0.235 0.000 2.706 190 G HA2 0.652 4.610 3.960 -0.003 0.000 0.307 190 G HA3 0.652 4.610 3.960 -0.003 0.000 0.307 190 G C -3.061 171.620 174.900 -0.366 0.000 1.307 190 G CA -0.522 44.165 45.100 -0.688 0.000 0.790 190 G HN 0.701 nan 8.290 nan 0.000 0.503 191 P HA 0.289 nan 4.420 nan 0.000 0.277 191 P C 0.429 177.702 177.300 -0.044 0.000 1.276 191 P CA -0.493 62.519 63.100 -0.147 0.000 0.788 191 P CB 1.461 33.090 31.700 -0.119 0.000 1.114 192 R N -0.378 120.121 120.500 -0.002 0.000 2.105 192 R HA -0.139 4.199 4.340 -0.003 0.000 0.239 192 R C 2.039 178.382 176.300 0.071 0.000 1.135 192 R CA 1.740 57.860 56.100 0.034 0.000 0.967 192 R CB -0.093 30.224 30.300 0.028 0.000 0.861 192 R HN 0.526 nan 8.270 nan 0.000 0.442 193 K N -0.817 119.631 120.400 0.080 0.000 2.644 193 K HA 0.004 4.322 4.320 -0.003 0.000 0.231 193 K C -0.767 175.941 176.600 0.181 0.000 1.493 193 K CA 0.661 57.018 56.287 0.116 0.000 0.836 193 K CB 0.809 33.356 32.500 0.079 0.000 1.853 193 K HN 0.075 nan 8.250 nan 0.000 0.390 194 D N -1.619 118.860 120.400 0.130 0.000 2.838 194 D HA 0.167 4.805 4.640 -0.003 0.000 0.334 194 D C -0.782 175.566 176.300 0.081 0.000 1.315 194 D CA -0.588 53.509 54.000 0.162 0.000 0.917 194 D CB 0.286 41.176 40.800 0.151 0.000 1.435 194 D HN -0.050 nan 8.370 nan 0.000 0.517 195 D N -0.449 119.996 120.400 0.075 0.000 2.402 195 D HA 0.166 4.804 4.640 -0.003 0.000 0.216 195 D C 0.165 176.489 176.300 0.040 0.000 1.128 195 D CA -0.075 53.951 54.000 0.043 0.000 0.833 195 D CB 0.418 41.236 40.800 0.031 0.000 0.971 195 D HN 0.262 nan 8.370 nan 0.000 0.503 196 I N 2.748 123.342 120.570 0.041 0.000 2.598 196 I HA -0.055 4.113 4.170 -0.003 0.000 0.284 196 I C 1.621 177.758 176.117 0.032 0.000 1.140 196 I CA -0.588 60.727 61.300 0.024 0.000 1.420 196 I CB -0.364 37.648 38.000 0.020 0.000 1.387 196 I HN 0.126 nan 8.210 nan 0.000 0.553 197 C N 6.823 126.132 119.300 0.015 0.000 2.649 197 C HA 0.143 4.601 4.460 -0.003 0.000 0.377 197 C C 1.940 176.923 174.990 -0.011 0.000 1.321 197 C CA -0.578 58.463 59.018 0.038 0.000 2.368 197 C CB -0.157 27.591 27.740 0.013 0.000 2.597 197 C HN 0.859 nan 8.230 nan 0.000 0.678 198 Y N 1.102 121.422 120.300 0.032 0.000 2.151 198 Y HA -0.041 4.507 4.550 -0.003 0.000 0.284 198 Y C 2.152 178.064 175.900 0.019 0.000 1.166 198 Y CA 1.887 59.999 58.100 0.021 0.000 1.163 198 Y CB -1.354 37.112 38.460 0.012 0.000 0.974 198 Y HN 0.739 nan 8.280 nan 0.000 0.511 199 A N 0.628 122.653 122.820 -1.326 0.000 1.902 199 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 199 A C 2.211 179.599 177.584 -0.326 0.000 1.181 199 A CA 2.272 53.783 52.037 -0.877 0.000 0.623 199 A CB -1.412 17.080 19.000 -0.846 0.000 0.818 199 A HN 0.588 nan 8.150 nan 0.000 0.443 200 T N -0.380 114.034 114.554 -0.234 0.000 2.701 200 T HA -0.108 4.240 4.350 -0.003 0.000 0.263 200 T C 2.058 176.720 174.700 -0.063 0.000 1.040 200 T CA 1.900 63.938 62.100 -0.103 0.000 1.147 200 T CB -0.603 68.226 68.868 -0.065 0.000 0.865 200 T HN 0.529 nan 8.240 nan 0.000 0.426 201 T N 2.734 117.257 114.554 -0.052 0.000 2.684 201 T HA -0.136 4.212 4.350 -0.003 0.000 0.267 201 T C 2.048 176.745 174.700 -0.005 0.000 1.036 201 T CA 1.255 63.349 62.100 -0.010 0.000 1.148 201 T CB -0.447 68.433 68.868 0.019 0.000 0.863 201 T HN 0.297 nan 8.240 nan 0.000 0.436 202 N N 0.908 119.601 118.700 -0.013 0.000 2.120 202 N HA -0.019 4.719 4.740 -0.003 0.000 0.188 202 N C 2.018 177.528 175.510 0.000 0.000 1.024 202 N CA 0.985 54.041 53.050 0.010 0.000 0.852 202 N CB -0.270 38.238 38.487 0.036 0.000 1.003 202 N HN 0.378 nan 8.380 nan 0.000 0.424 203 R N 0.671 121.159 120.500 -0.021 0.000 2.115 203 R HA 0.025 4.363 4.340 -0.003 0.000 0.230 203 R C 2.173 178.473 176.300 0.001 0.000 1.111 203 R CA 0.937 57.033 56.100 -0.007 0.000 0.976 203 R CB -0.078 30.214 30.300 -0.014 0.000 0.870 203 R HN 0.386 nan 8.270 nan 0.000 0.445 204 Q N 0.043 119.842 119.800 -0.003 0.000 2.123 204 Q HA -0.169 4.169 4.340 -0.003 0.000 0.199 204 Q C 1.960 177.964 176.000 0.006 0.000 0.966 204 Q CA 1.235 57.040 55.803 0.003 0.000 0.845 204 Q CB 0.092 28.831 28.738 0.002 0.000 0.907 204 Q HN 0.374 nan 8.270 nan 0.000 0.439 205 E N 0.428 120.633 120.200 0.008 0.000 2.077 205 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 205 E C 1.859 178.467 176.600 0.012 0.000 0.989 205 E CA 1.028 57.435 56.400 0.012 0.000 0.800 205 E CB -0.053 29.657 29.700 0.017 0.000 0.746 205 E HN 0.332 nan 8.360 nan 0.000 0.452 206 A N 0.769 123.597 122.820 0.013 0.000 1.933 206 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 206 A C 2.375 179.967 177.584 0.013 0.000 1.175 206 A CA 1.359 53.405 52.037 0.015 0.000 0.628 206 A CB -0.723 18.287 19.000 0.017 0.000 0.814 206 A HN 0.295 nan 8.150 nan 0.000 0.444 207 V N -0.057 119.864 119.914 0.012 0.000 2.667 207 V HA -0.171 3.947 4.120 -0.003 0.000 0.252 207 V C 2.515 178.614 176.094 0.008 0.000 1.065 207 V CA 2.219 64.526 62.300 0.011 0.000 1.083 207 V CB -0.670 31.159 31.823 0.010 0.000 0.692 207 V HN 0.690 nan 8.190 nan 0.000 0.468 208 R N 0.072 120.576 120.500 0.007 0.000 2.081 208 R HA -0.110 4.228 4.340 -0.003 0.000 0.235 208 R C 2.203 178.507 176.300 0.006 0.000 1.131 208 R CA 1.781 57.884 56.100 0.005 0.000 0.960 208 R CB -0.497 29.806 30.300 0.005 0.000 0.856 208 R HN 0.529 nan 8.270 nan 0.000 0.436 209 A N 0.827 123.652 122.820 0.009 0.000 1.969 209 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 209 A C 1.986 179.576 177.584 0.010 0.000 1.169 209 A CA 0.926 52.969 52.037 0.009 0.000 0.635 209 A CB -0.416 18.590 19.000 0.011 0.000 0.810 209 A HN 0.393 nan 8.150 nan 0.000 0.445 210 L N -0.284 120.946 121.223 0.011 0.000 2.027 210 L HA 0.028 4.366 4.340 -0.003 0.000 0.206 210 L C 2.631 179.508 176.870 0.013 0.000 1.074 210 L CA 2.095 56.943 54.840 0.013 0.000 0.745 210 L CB -0.649 41.419 42.059 0.016 0.000 0.898 210 L HN 0.295 nan 8.230 nan 0.000 0.433 211 A N -0.892 121.934 122.820 0.009 0.000 2.070 211 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 211 A C 2.086 179.673 177.584 0.005 0.000 1.159 211 A CA 1.702 53.742 52.037 0.006 0.000 0.656 211 A CB -0.637 18.363 19.000 -0.001 0.000 0.800 211 A HN 0.657 nan 8.150 nan 0.000 0.453 212 E N -0.777 119.427 120.200 0.006 0.000 2.204 212 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 212 E C 2.052 178.656 176.600 0.007 0.000 0.989 212 E CA 1.231 57.634 56.400 0.005 0.000 0.824 212 E CB -0.076 29.628 29.700 0.006 0.000 0.756 212 E HN 0.762 nan 8.360 nan 0.000 0.477 213 Q N -0.185 119.621 119.800 0.010 0.000 2.390 213 Q HA 0.180 4.518 4.340 -0.003 0.000 0.216 213 Q C 0.444 176.453 176.000 0.015 0.000 0.916 213 Q CA 0.062 55.872 55.803 0.011 0.000 0.911 213 Q CB 0.607 29.352 28.738 0.012 0.000 1.035 213 Q HN 0.047 nan 8.270 nan 0.000 0.541 214 A N 0.821 123.651 122.820 0.018 0.000 2.340 214 A HA 0.122 4.440 4.320 -0.003 0.000 0.268 214 A C 0.297 177.896 177.584 0.025 0.000 1.100 214 A CA -0.244 51.808 52.037 0.024 0.000 0.803 214 A CB 0.605 19.623 19.000 0.030 0.000 1.043 214 A HN 0.199 nan 8.150 nan 0.000 0.488 215 E N 0.325 120.545 120.200 0.033 0.000 2.140 215 E HA 0.097 4.445 4.350 -0.003 0.000 0.191 215 E C -0.331 176.297 176.600 0.047 0.000 0.973 215 E CA 0.673 57.093 56.400 0.034 0.000 0.829 215 E CB 0.265 29.989 29.700 0.039 0.000 0.781 215 E HN 0.423 nan 8.360 nan 0.000 0.466 216 V N 1.419 121.376 119.914 0.071 0.000 2.604 216 V HA 0.303 4.421 4.120 -0.003 0.000 0.305 216 V C -0.574 175.583 176.094 0.105 0.000 1.043 216 V CA -0.789 61.581 62.300 0.116 0.000 0.888 216 V CB 2.186 34.114 31.823 0.176 0.000 0.995 216 V HN -0.150 nan 8.190 nan 0.000 0.429 217 V N 5.833 125.814 119.914 0.112 0.000 2.444 217 V HA 0.491 4.609 4.120 -0.003 0.000 0.294 217 V C -0.437 175.743 176.094 0.143 0.000 1.022 217 V CA -0.466 61.889 62.300 0.091 0.000 0.850 217 V CB 1.776 33.623 31.823 0.039 0.000 0.992 217 V HN 0.625 nan 8.190 nan 0.000 0.426 218 L N 5.472 126.775 121.223 0.133 0.000 2.282 218 L HA 0.632 4.970 4.340 -0.003 0.000 0.288 218 L C -0.640 176.292 176.870 0.104 0.000 1.033 218 L CA -0.757 54.176 54.840 0.155 0.000 0.807 218 L CB 1.855 43.998 42.059 0.141 0.000 1.209 218 L HN 0.335 nan 8.230 nan 0.000 0.423 219 V N 4.419 124.395 119.914 0.104 0.000 2.334 219 V HA 0.229 4.347 4.120 -0.003 0.000 0.281 219 V C 0.211 176.355 176.094 0.083 0.000 1.016 219 V CA -0.665 61.680 62.300 0.075 0.000 0.832 219 V CB 1.904 33.761 31.823 0.057 0.000 0.999 219 V HN 0.420 nan 8.190 nan 0.000 0.439 220 V N 5.097 125.053 119.914 0.069 0.000 2.439 220 V HA 0.747 4.865 4.120 -0.003 0.000 0.271 220 V C 0.861 177.002 176.094 0.079 0.000 1.040 220 V CA 0.806 63.146 62.300 0.066 0.000 1.002 220 V CB 0.519 32.364 31.823 0.035 0.000 1.000 220 V HN 1.091 nan 8.190 nan 0.000 0.477 221 G N 3.299 112.152 108.800 0.089 0.000 2.387 221 G HA2 0.434 4.392 3.960 -0.003 0.000 0.294 221 G HA3 0.434 4.392 3.960 -0.003 0.000 0.294 221 G C -1.043 173.917 174.900 0.100 0.000 1.509 221 G CA -0.622 44.540 45.100 0.103 0.000 0.806 221 G HN 0.530 nan 8.290 nan 0.000 0.546 222 S N -0.487 115.278 115.700 0.108 0.000 2.632 222 S HA 0.306 4.774 4.470 -0.003 0.000 0.271 222 S C 1.414 176.050 174.600 0.061 0.000 1.260 222 S CA -0.661 57.589 58.200 0.085 0.000 1.010 222 S CB 1.734 64.987 63.200 0.088 0.000 0.965 222 S HN 0.621 nan 8.310 nan 0.000 0.534 223 K N 1.652 122.072 120.400 0.033 0.000 2.211 223 K HA -0.125 4.193 4.320 -0.003 0.000 0.204 223 K C 1.111 177.701 176.600 -0.016 0.000 1.047 223 K CA 1.299 57.592 56.287 0.010 0.000 0.935 223 K CB -0.206 32.294 32.500 -0.001 0.000 0.728 223 K HN 0.580 nan 8.250 nan 0.000 0.452 224 N N 0.096 118.764 118.700 -0.053 0.000 2.314 224 N HA -0.055 4.683 4.740 -0.003 0.000 0.200 224 N C -0.347 175.114 175.510 -0.083 0.000 1.135 224 N CA 0.062 53.021 53.050 -0.152 0.000 0.835 224 N CB 0.559 38.846 38.487 -0.333 0.000 0.989 224 N HN -0.163 nan 8.380 nan 0.000 0.478 225 S N -0.100 115.656 115.700 0.093 0.000 2.411 225 S HA 0.211 4.679 4.470 -0.003 0.000 0.294 225 S C 1.089 175.815 174.600 0.210 0.000 1.115 225 S CA -0.549 57.801 58.200 0.251 0.000 1.071 225 S CB 0.780 64.109 63.200 0.216 0.000 0.967 225 S HN 0.304 nan 8.310 nan 0.000 0.488 226 S N 5.028 120.912 115.700 0.306 0.000 2.351 226 S HA -0.218 4.250 4.470 -0.003 0.000 0.220 226 S C 1.849 176.522 174.600 0.121 0.000 1.035 226 S CA 2.428 60.747 58.200 0.198 0.000 1.031 226 S CB -0.799 62.499 63.200 0.163 0.000 0.928 226 S HN 0.988 nan 8.310 nan 0.000 0.433 227 N N 0.522 119.295 118.700 0.121 0.000 2.223 227 N HA -0.045 4.693 4.740 -0.003 0.000 0.185 227 N C 1.650 177.199 175.510 0.066 0.000 1.016 227 N CA 1.870 54.963 53.050 0.073 0.000 0.863 227 N CB -0.658 37.860 38.487 0.053 0.000 0.983 227 N HN 0.293 nan 8.380 nan 0.000 0.429 228 S N 0.173 115.925 115.700 0.087 0.000 2.368 228 S HA -0.050 4.418 4.470 -0.003 0.000 0.224 228 S C 1.526 176.156 174.600 0.050 0.000 1.029 228 S CA 1.105 59.348 58.200 0.073 0.000 0.988 228 S CB -0.528 62.728 63.200 0.093 0.000 0.838 228 S HN 0.471 nan 8.310 nan 0.000 0.462 229 N N 0.824 119.552 118.700 0.047 0.000 2.166 229 N HA -0.022 4.716 4.740 -0.003 0.000 0.186 229 N C 1.797 177.310 175.510 0.005 0.000 1.019 229 N CA 0.729 53.788 53.050 0.015 0.000 0.856 229 N CB -0.068 38.419 38.487 0.000 0.000 0.993 229 N HN 0.041 nan 8.380 nan 0.000 0.426 230 R N 0.253 120.765 120.500 0.019 0.000 2.120 230 R HA 0.051 4.389 4.340 -0.003 0.000 0.234 230 R C 1.476 177.781 176.300 0.008 0.000 1.123 230 R CA 0.661 56.770 56.100 0.016 0.000 0.975 230 R CB -0.644 29.675 30.300 0.032 0.000 0.866 230 R HN 0.161 nan 8.270 nan 0.000 0.446 231 L N -0.387 120.844 121.223 0.014 0.000 2.056 231 L HA -0.020 4.318 4.340 -0.003 0.000 0.207 231 L C 2.156 179.026 176.870 -0.001 0.000 1.078 231 L CA 2.109 56.955 54.840 0.010 0.000 0.749 231 L CB -1.083 40.989 42.059 0.021 0.000 0.901 231 L HN 0.198 nan 8.230 nan 0.000 0.433 232 A N -1.018 121.798 122.820 -0.006 0.000 1.898 232 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 232 A C 2.206 179.758 177.584 -0.054 0.000 1.181 232 A CA 1.454 53.473 52.037 -0.031 0.000 0.620 232 A CB -0.426 18.553 19.000 -0.035 0.000 0.819 232 A HN 0.497 nan 8.150 nan 0.000 0.442 233 E N -0.411 119.763 120.200 -0.043 0.000 2.072 233 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 233 E C 2.011 178.587 176.600 -0.040 0.000 0.985 233 E CA 1.020 57.391 56.400 -0.048 0.000 0.801 233 E CB -0.272 29.406 29.700 -0.037 0.000 0.750 233 E HN 0.637 nan 8.360 nan 0.000 0.452 234 L N 0.740 121.948 121.223 -0.025 0.000 2.046 234 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 234 L C 2.411 179.266 176.870 -0.025 0.000 1.077 234 L CA 1.405 56.234 54.840 -0.019 0.000 0.747 234 L CB -0.236 41.818 42.059 -0.008 0.000 0.896 234 L HN 0.099 nan 8.230 nan 0.000 0.432 235 A N -0.844 121.957 122.820 -0.030 0.000 1.902 235 A HA -0.296 4.022 4.320 -0.003 0.000 0.217 235 A C 2.224 179.776 177.584 -0.054 0.000 1.181 235 A CA 1.850 53.867 52.037 -0.035 0.000 0.623 235 A CB -0.685 18.296 19.000 -0.032 0.000 0.818 235 A HN 0.640 nan 8.150 nan 0.000 0.443 236 Q N -0.587 119.167 119.800 -0.077 0.000 2.084 236 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 236 Q C 2.199 178.156 176.000 -0.070 0.000 0.978 236 Q CA 1.636 57.380 55.803 -0.099 0.000 0.844 236 Q CB -0.091 28.573 28.738 -0.124 0.000 0.898 236 Q HN 0.625 nan 8.270 nan 0.000 0.426 237 R N -0.524 119.944 120.500 -0.053 0.000 2.241 237 R HA -0.009 4.329 4.340 -0.003 0.000 0.224 237 R C 1.827 178.108 176.300 -0.031 0.000 1.101 237 R CA 1.085 57.162 56.100 -0.039 0.000 0.995 237 R CB 0.035 30.317 30.300 -0.030 0.000 0.870 237 R HN 0.354 nan 8.270 nan 0.000 0.463 238 M N -1.035 118.546 119.600 -0.031 0.000 2.561 238 M HA 0.144 4.622 4.480 -0.003 0.000 0.238 238 M C 0.758 177.043 176.300 -0.025 0.000 1.131 238 M CA 0.662 55.948 55.300 -0.023 0.000 1.046 238 M CB 0.950 33.539 32.600 -0.017 0.000 1.532 238 M HN 0.429 nan 8.290 nan 0.000 0.497 239 G N 0.800 109.578 108.800 -0.036 0.000 2.157 239 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.239 239 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.239 239 G C -0.157 174.719 174.900 -0.041 0.000 0.982 239 G CA -0.136 44.942 45.100 -0.037 0.000 0.650 239 G HN 0.319 nan 8.290 nan 0.000 0.527 240 K N 0.070 120.442 120.400 -0.047 0.000 2.118 240 K HA 0.728 5.046 4.320 -0.003 0.000 0.254 240 K C 0.575 177.121 176.600 -0.090 0.000 0.961 240 K CA -0.785 55.475 56.287 -0.046 0.000 0.876 240 K CB 0.662 33.147 32.500 -0.025 0.000 1.077 240 K HN 0.234 nan 8.250 nan 0.000 0.440 241 R N 0.941 121.388 120.500 -0.088 0.000 2.316 241 R HA 0.472 4.810 4.340 -0.003 0.000 0.314 241 R C -0.686 175.468 176.300 -0.243 0.000 1.069 241 R CA -0.139 55.840 56.100 -0.203 0.000 0.959 241 R CB 0.788 31.024 30.300 -0.107 0.000 0.987 241 R HN 0.625 nan 8.270 nan 0.000 0.446 242 A N 3.763 126.313 122.820 -0.450 0.000 2.365 242 A HA 0.750 5.068 4.320 -0.003 0.000 0.318 242 A C -1.263 175.927 177.584 -0.657 0.000 1.091 242 A CA -0.611 51.226 52.037 -0.333 0.000 0.763 242 A CB 0.851 19.743 19.000 -0.181 0.000 1.248 242 A HN 0.565 nan 8.150 nan 0.000 0.442 243 F N 1.158 120.982 119.950 -0.210 0.000 2.547 243 F HA 0.449 4.974 4.527 -0.003 0.000 0.316 243 F C -0.158 175.585 175.800 -0.095 0.000 1.121 243 F CA -0.626 57.215 58.000 -0.266 0.000 0.911 243 F CB 2.016 40.696 39.000 -0.534 0.000 1.179 243 F HN 0.457 nan 8.300 nan 0.000 0.443 244 L N 6.035 127.317 121.223 0.099 0.000 2.260 244 L HA 0.643 4.981 4.340 -0.003 0.000 0.289 244 L C -0.696 176.267 176.870 0.156 0.000 1.057 244 L CA -0.485 54.415 54.840 0.099 0.000 0.811 244 L CB 0.528 42.618 42.059 0.052 0.000 1.184 244 L HN 0.706 nan 8.230 nan 0.000 0.429 245 I N 0.627 121.294 120.570 0.161 0.000 2.689 245 I HA 0.418 4.586 4.170 -0.003 0.000 0.299 245 I C -0.116 176.070 176.117 0.115 0.000 1.059 245 I CA -0.806 60.597 61.300 0.172 0.000 1.055 245 I CB 2.189 40.319 38.000 0.217 0.000 1.243 245 I HN 0.378 nan 8.210 nan 0.000 0.425 246 D N 2.249 122.709 120.400 0.101 0.000 2.213 246 D HA 0.011 4.649 4.640 -0.003 0.000 0.205 246 D C -0.312 176.020 176.300 0.054 0.000 0.961 246 D CA 1.447 55.496 54.000 0.082 0.000 0.853 246 D CB 0.428 41.278 40.800 0.084 0.000 0.967 246 D HN 0.864 nan 8.370 nan 0.000 0.496 247 D N -2.587 117.838 120.400 0.042 0.000 2.692 247 D HA 0.314 4.952 4.640 -0.003 0.000 0.290 247 D C 0.435 176.733 176.300 -0.004 0.000 1.281 247 D CA -0.449 53.552 54.000 0.002 0.000 0.804 247 D CB 0.656 41.454 40.800 -0.003 0.000 1.331 247 D HN -0.162 nan 8.370 nan 0.000 0.432 248 A N -0.225 122.578 122.820 -0.029 0.000 1.986 248 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 248 A C 1.710 179.254 177.584 -0.067 0.000 1.171 248 A CA 1.750 53.761 52.037 -0.044 0.000 0.640 248 A CB -0.733 18.238 19.000 -0.049 0.000 0.811 248 A HN 0.424 nan 8.150 nan 0.000 0.451 249 K N 0.537 120.905 120.400 -0.053 0.000 2.280 249 K HA -0.085 4.233 4.320 -0.003 0.000 0.202 249 K C 1.093 177.631 176.600 -0.104 0.000 1.047 249 K CA 1.286 57.532 56.287 -0.070 0.000 0.942 249 K CB -0.237 32.240 32.500 -0.038 0.000 0.739 249 K HN 0.512 nan 8.250 nan 0.000 0.457 250 D N 0.052 120.405 120.400 -0.079 0.000 2.347 250 D HA -0.053 4.585 4.640 -0.003 0.000 0.215 250 D C 0.250 176.344 176.300 -0.344 0.000 0.976 250 D CA 0.345 54.289 54.000 -0.093 0.000 0.884 250 D CB 0.131 40.969 40.800 0.064 0.000 0.915 250 D HN 0.065 nan 8.370 nan 0.000 0.526 251 I N 2.382 122.732 120.570 -0.365 0.000 2.598 251 I HA -0.032 4.136 4.170 -0.003 0.000 0.284 251 I C 0.636 176.222 176.117 -0.885 0.000 1.140 251 I CA 0.208 61.115 61.300 -0.655 0.000 1.420 251 I CB 0.293 38.119 38.000 -0.290 0.000 1.387 251 I HN -0.174 nan 8.210 nan 0.000 0.553 252 Q N 6.010 124.843 119.800 -1.613 0.000 2.271 252 Q HA 0.261 4.599 4.340 -0.003 0.000 0.258 252 Q C 0.894 176.462 176.000 -0.720 0.000 0.936 252 Q CA -0.487 54.618 55.803 -1.163 0.000 0.909 252 Q CB 1.673 29.545 28.738 -1.444 0.000 1.253 252 Q HN 0.512 nan 8.270 nan 0.000 0.440 253 E N 1.723 121.698 120.200 -0.375 0.000 2.114 253 E HA -0.296 4.052 4.350 -0.003 0.000 0.199 253 E C 1.345 177.880 176.600 -0.109 0.000 1.008 253 E CA 1.496 57.779 56.400 -0.193 0.000 0.810 253 E CB 0.234 29.857 29.700 -0.128 0.000 0.739 253 E HN 0.676 nan 8.360 nan 0.000 0.456 254 E N 0.187 120.330 120.200 -0.095 0.000 2.130 254 E HA -0.224 4.124 4.350 -0.003 0.000 0.196 254 E C 1.641 178.363 176.600 0.203 0.000 0.998 254 E CA 1.340 57.776 56.400 0.060 0.000 0.806 254 E CB -0.052 29.715 29.700 0.112 0.000 0.738 254 E HN 0.342 nan 8.360 nan 0.000 0.459 255 W N 0.167 121.404 121.300 -0.104 0.000 2.338 255 W HA -0.140 4.518 4.660 -0.003 0.000 0.304 255 W C 2.239 178.717 176.519 -0.067 0.000 1.212 255 W CA 1.475 58.730 57.345 -0.151 0.000 1.264 255 W CB -1.002 28.126 29.460 -0.553 0.000 1.142 255 W HN 0.129 nan 8.180 nan 0.000 0.512 256 V N -1.964 118.039 119.914 0.148 0.000 3.427 256 V HA 0.262 4.380 4.120 -0.003 0.000 0.305 256 V C 0.651 176.780 176.094 0.058 0.000 1.412 256 V CA -0.601 61.753 62.300 0.091 0.000 1.086 256 V CB -0.662 31.193 31.823 0.053 0.000 0.964 256 V HN -0.050 nan 8.190 nan 0.000 0.439 257 K N 1.858 122.291 120.400 0.056 0.000 2.447 257 K HA 0.040 4.358 4.320 -0.003 0.000 0.281 257 K C 0.712 177.336 176.600 0.041 0.000 1.031 257 K CA 1.008 57.317 56.287 0.036 0.000 1.019 257 K CB -0.041 32.479 32.500 0.034 0.000 0.918 257 K HN 0.585 nan 8.250 nan 0.000 0.476 258 E N 0.126 120.343 120.200 0.029 0.000 3.799 258 E HA -0.213 4.135 4.350 -0.003 0.000 0.320 258 E C -0.387 176.232 176.600 0.032 0.000 0.760 258 E CA 0.738 57.154 56.400 0.027 0.000 1.153 258 E CB -1.180 28.537 29.700 0.028 0.000 1.589 258 E HN 0.390 nan 8.360 nan 0.000 0.448 259 V N 1.585 121.523 119.914 0.040 0.000 2.585 259 V HA -0.052 4.066 4.120 -0.003 0.000 0.296 259 V C 1.527 177.640 176.094 0.032 0.000 1.035 259 V CA 1.328 63.654 62.300 0.044 0.000 1.084 259 V CB 1.349 33.208 31.823 0.060 0.000 0.953 259 V HN 0.178 nan 8.190 nan 0.000 0.483 260 K N 2.759 123.176 120.400 0.029 0.000 2.262 260 K HA 0.115 4.433 4.320 -0.003 0.000 0.200 260 K C 0.420 177.034 176.600 0.022 0.000 1.049 260 K CA 0.434 56.734 56.287 0.022 0.000 0.979 260 K CB 0.297 32.808 32.500 0.019 0.000 0.773 260 K HN 0.693 nan 8.250 nan 0.000 0.474 261 C N 0.913 120.230 119.300 0.027 0.000 2.505 261 C HA 0.499 4.957 4.460 -0.003 0.000 0.342 261 C C -1.200 173.811 174.990 0.036 0.000 1.121 261 C CA -0.868 58.166 59.018 0.027 0.000 1.306 261 C CB 0.804 28.557 27.740 0.022 0.000 1.897 261 C HN 0.109 nan 8.230 nan 0.000 0.446 262 V N 6.451 126.387 119.914 0.037 0.000 2.495 262 V HA 0.918 5.036 4.120 -0.003 0.000 0.298 262 V C 0.401 176.520 176.094 0.042 0.000 1.031 262 V CA 0.572 62.902 62.300 0.049 0.000 0.871 262 V CB 1.694 33.548 31.823 0.053 0.000 0.988 262 V HN 1.148 nan 8.190 nan 0.000 0.432 263 G N 4.822 113.651 108.800 0.049 0.000 2.400 263 G HA2 0.648 4.607 3.960 -0.003 0.000 0.333 263 G HA3 0.648 4.607 3.960 -0.003 0.000 0.333 263 G C -1.406 173.523 174.900 0.048 0.000 1.143 263 G CA -0.536 44.588 45.100 0.040 0.000 0.914 263 G HN 0.878 nan 8.290 nan 0.000 0.480 264 V N 0.364 120.300 119.914 0.037 0.000 2.709 264 V HA 0.807 4.925 4.120 -0.003 0.000 0.308 264 V C 0.111 176.223 176.094 0.030 0.000 1.062 264 V CA -0.535 61.788 62.300 0.038 0.000 0.901 264 V CB 1.805 33.645 31.823 0.028 0.000 1.003 264 V HN 0.986 nan 8.190 nan 0.000 0.425 265 T N 2.164 116.739 114.554 0.035 0.000 2.754 265 T HA 0.900 5.248 4.350 -0.003 0.000 0.296 265 T C -1.551 173.170 174.700 0.035 0.000 1.205 265 T CA 0.175 62.293 62.100 0.030 0.000 1.009 265 T CB 2.027 70.913 68.868 0.030 0.000 1.368 265 T HN 1.322 nan 8.240 nan 0.000 0.509 266 A N 0.286 123.129 122.820 0.039 0.000 2.520 266 A HA 0.803 5.121 4.320 -0.003 0.000 0.298 266 A C 0.204 177.828 177.584 0.068 0.000 1.051 266 A CA -0.218 51.850 52.037 0.052 0.000 0.690 266 A CB 1.225 20.249 19.000 0.041 0.000 1.281 266 A HN 1.185 nan 8.150 nan 0.000 0.402 267 G N -0.262 108.588 108.800 0.084 0.000 2.667 267 G HA2 0.524 4.482 3.960 -0.003 0.000 0.250 267 G HA3 0.524 4.482 3.960 -0.003 0.000 0.250 267 G C 1.145 176.116 174.900 0.118 0.000 1.212 267 G CA 0.243 45.397 45.100 0.090 0.000 0.874 267 G HN 1.797 nan 8.290 nan 0.000 0.561 268 A N -0.203 122.671 122.820 0.090 0.000 2.076 268 A HA -0.019 4.299 4.320 -0.003 0.000 0.220 268 A C 2.342 179.995 177.584 0.116 0.000 1.160 268 A CA 2.254 54.343 52.037 0.086 0.000 0.653 268 A CB -0.344 18.660 19.000 0.006 0.000 0.801 268 A HN 1.156 nan 8.150 nan 0.000 0.455 269 S N -1.483 114.301 115.700 0.139 0.000 2.540 269 S HA 0.591 5.059 4.470 -0.003 0.000 0.218 269 S C 0.610 175.421 174.600 0.351 0.000 0.977 269 S CA 0.214 58.499 58.200 0.142 0.000 0.918 269 S CB -0.083 63.189 63.200 0.120 0.000 0.806 269 S HN 0.792 nan 8.310 nan 0.000 0.496 270 A N 2.962 125.997 122.820 0.359 0.000 2.276 270 A HA 0.697 5.015 4.320 -0.003 0.000 0.300 270 A C -2.798 174.900 177.584 0.191 0.000 1.235 270 A CA -1.849 50.355 52.037 0.278 0.000 0.867 270 A CB 0.099 19.180 19.000 0.137 0.000 1.137 270 A HN 0.204 nan 8.150 nan 0.000 0.527 271 P HA 0.047 nan 4.420 nan 0.000 0.268 271 P C 0.311 177.396 177.300 -0.359 0.000 1.205 271 P CA 0.174 63.021 63.100 -0.421 0.000 0.771 271 P CB 0.729 32.349 31.700 -0.134 0.000 0.858 272 D N 2.530 122.672 120.400 -0.429 0.000 2.182 272 D HA -0.180 4.458 4.640 -0.003 0.000 0.201 272 D C 1.526 177.707 176.300 -0.198 0.000 0.986 272 D CA 0.844 54.693 54.000 -0.252 0.000 0.847 272 D CB -0.398 40.269 40.800 -0.221 0.000 0.942 272 D HN 0.330 nan 8.370 nan 0.000 0.467 273 I N -0.113 120.325 120.570 -0.220 0.000 2.361 273 I HA -0.233 3.935 4.170 -0.003 0.000 0.251 273 I C 1.739 177.723 176.117 -0.223 0.000 1.133 273 I CA 0.841 62.027 61.300 -0.189 0.000 1.413 273 I CB 0.037 37.938 38.000 -0.167 0.000 1.073 273 I HN 0.158 nan 8.210 nan 0.000 0.424 274 L N -0.283 120.761 121.223 -0.298 0.000 2.093 274 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 274 L C 2.503 179.290 176.870 -0.139 0.000 1.085 274 L CA 0.874 55.559 54.840 -0.258 0.000 0.755 274 L CB -0.635 41.266 42.059 -0.264 0.000 0.904 274 L HN 0.122 nan 8.230 nan 0.000 0.435 275 V N -0.732 119.111 119.914 -0.117 0.000 2.307 275 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 275 V C 2.576 178.631 176.094 -0.064 0.000 1.045 275 V CA 1.401 63.659 62.300 -0.070 0.000 1.024 275 V CB -0.520 31.267 31.823 -0.061 0.000 0.651 275 V HN 0.455 nan 8.190 nan 0.000 0.449 276 Q N 0.206 119.959 119.800 -0.079 0.000 2.096 276 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 276 Q C 2.048 178.014 176.000 -0.057 0.000 0.982 276 Q CA 1.941 57.707 55.803 -0.063 0.000 0.850 276 Q CB -0.743 27.955 28.738 -0.067 0.000 0.901 276 Q HN 0.752 nan 8.270 nan 0.000 0.422 277 N N -0.432 118.226 118.700 -0.071 0.000 2.188 277 N HA -0.101 4.637 4.740 -0.003 0.000 0.184 277 N C 1.875 177.355 175.510 -0.050 0.000 1.018 277 N CA 0.798 53.811 53.050 -0.061 0.000 0.858 277 N CB 0.167 38.609 38.487 -0.076 0.000 0.989 277 N HN -0.035 nan 8.380 nan 0.000 0.426 278 V N 0.683 120.569 119.914 -0.047 0.000 2.343 278 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 278 V C 2.192 178.271 176.094 -0.025 0.000 1.051 278 V CA 1.272 63.553 62.300 -0.030 0.000 1.036 278 V CB -0.315 31.500 31.823 -0.015 0.000 0.654 278 V HN 0.147 nan 8.190 nan 0.000 0.451 279 V N 0.251 120.150 119.914 -0.025 0.000 2.295 279 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 279 V C 2.704 178.784 176.094 -0.023 0.000 1.049 279 V CA 2.077 64.365 62.300 -0.020 0.000 1.024 279 V CB -1.136 30.675 31.823 -0.021 0.000 0.648 279 V HN 0.572 nan 8.190 nan 0.000 0.447 280 A N 0.440 123.243 122.820 -0.029 0.000 1.908 280 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 280 A C 2.304 179.870 177.584 -0.031 0.000 1.181 280 A CA 2.326 54.346 52.037 -0.028 0.000 0.627 280 A CB -0.544 18.438 19.000 -0.031 0.000 0.818 280 A HN 0.521 nan 8.150 nan 0.000 0.445 281 R N 0.048 120.526 120.500 -0.037 0.000 2.081 281 R HA 0.006 4.344 4.340 -0.003 0.000 0.235 281 R C 1.853 178.127 176.300 -0.043 0.000 1.131 281 R CA 1.682 57.755 56.100 -0.046 0.000 0.960 281 R CB -0.765 29.501 30.300 -0.057 0.000 0.856 281 R HN 0.480 nan 8.270 nan 0.000 0.436 282 L N 0.223 121.426 121.223 -0.032 0.000 2.131 282 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 282 L C 2.576 179.434 176.870 -0.020 0.000 1.092 282 L CA 1.531 56.357 54.840 -0.024 0.000 0.759 282 L CB -0.439 41.615 42.059 -0.009 0.000 0.903 282 L HN 0.375 nan 8.230 nan 0.000 0.435 283 Q N -0.081 119.707 119.800 -0.020 0.000 2.079 283 Q HA -0.242 4.096 4.340 -0.003 0.000 0.200 283 Q C 2.133 178.121 176.000 -0.020 0.000 0.974 283 Q CA 1.614 57.407 55.803 -0.017 0.000 0.840 283 Q CB -0.092 28.637 28.738 -0.016 0.000 0.898 283 Q HN 0.629 nan 8.270 nan 0.000 0.430 284 Q N -0.236 119.549 119.800 -0.025 0.000 2.488 284 Q HA -0.079 4.259 4.340 -0.003 0.000 0.211 284 Q C 0.873 176.855 176.000 -0.030 0.000 0.967 284 Q CA 0.589 56.376 55.803 -0.027 0.000 0.926 284 Q CB 0.150 28.869 28.738 -0.031 0.000 0.992 284 Q HN 0.213 nan 8.270 nan 0.000 0.506 285 L N 0.179 121.383 121.223 -0.031 0.000 2.741 285 L HA 0.384 4.722 4.340 -0.003 0.000 0.237 285 L C 0.981 177.839 176.870 -0.020 0.000 1.178 285 L CA 1.018 55.838 54.840 -0.033 0.000 0.973 285 L CB 0.678 42.711 42.059 -0.043 0.000 1.255 285 L HN 0.458 nan 8.230 nan 0.000 0.498 286 G N -1.824 106.967 108.800 -0.016 0.000 2.201 286 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.212 286 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.212 286 G C 0.758 175.654 174.900 -0.005 0.000 0.994 286 G CA -0.256 44.839 45.100 -0.009 0.000 0.644 286 G HN 0.636 nan 8.290 nan 0.000 0.508 287 G N 0.258 109.054 108.800 -0.006 0.000 2.569 287 G HA2 0.651 4.609 3.960 -0.003 0.000 0.249 287 G HA3 0.651 4.609 3.960 -0.003 0.000 0.249 287 G C 0.822 175.720 174.900 -0.004 0.000 1.216 287 G CA 0.553 45.651 45.100 -0.003 0.000 0.845 287 G HN 1.113 nan 8.290 nan 0.000 0.568 288 G N -0.849 107.950 108.800 -0.002 0.000 2.849 288 G HA2 0.454 4.412 3.960 -0.003 0.000 0.174 288 G HA3 0.454 4.412 3.960 -0.003 0.000 0.174 288 G C -0.206 174.692 174.900 -0.004 0.000 1.370 288 G CA -0.496 44.602 45.100 -0.003 0.000 1.040 288 G HN 0.678 nan 8.290 nan 0.000 0.582 289 E N 0.172 120.370 120.200 -0.003 0.000 2.316 289 E HA 0.451 4.799 4.350 -0.003 0.000 0.275 289 E C 0.326 176.925 176.600 -0.003 0.000 1.029 289 E CA -0.539 55.858 56.400 -0.004 0.000 0.871 289 E CB 0.773 30.471 29.700 -0.004 0.000 1.022 289 E HN 0.507 nan 8.360 nan 0.000 0.418 290 A N 4.772 127.589 122.820 -0.004 0.000 2.488 290 A HA 0.233 4.551 4.320 -0.003 0.000 0.249 290 A C -0.463 177.120 177.584 -0.001 0.000 1.083 290 A CA -0.148 51.887 52.037 -0.002 0.000 0.768 290 A CB -0.011 18.986 19.000 -0.005 0.000 1.017 290 A HN 0.567 nan 8.150 nan 0.000 0.496 291 I N 4.907 125.478 120.570 0.002 0.000 2.328 291 I HA 0.311 4.479 4.170 -0.003 0.000 0.287 291 I C -2.310 173.809 176.117 0.003 0.000 1.012 291 I CA -1.842 59.459 61.300 0.002 0.000 1.195 291 I CB 1.658 39.660 38.000 0.004 0.000 1.350 291 I HN 0.343 nan 8.210 nan 0.000 0.464 292 P HA 0.246 nan 4.420 nan 0.000 0.276 292 P C -0.484 176.820 177.300 0.006 0.000 1.243 292 P CA -0.233 62.869 63.100 0.003 0.000 0.768 292 P CB 0.511 32.212 31.700 0.001 0.000 0.856 293 L N 2.840 124.067 121.223 0.008 0.000 2.436 293 L HA 0.201 4.539 4.340 -0.003 0.000 0.265 293 L C 1.153 178.029 176.870 0.009 0.000 1.168 293 L CA -0.664 54.181 54.840 0.009 0.000 0.815 293 L CB 0.314 42.379 42.059 0.011 0.000 1.109 293 L HN 0.278 nan 8.230 nan 0.000 0.462 294 E N 1.524 121.729 120.200 0.009 0.000 2.384 294 E HA 0.376 4.724 4.350 -0.003 0.000 0.266 294 E C 0.046 176.654 176.600 0.012 0.000 1.012 294 E CA 0.077 56.482 56.400 0.010 0.000 0.901 294 E CB 1.357 31.062 29.700 0.009 0.000 0.967 294 E HN 0.758 nan 8.360 nan 0.000 0.435 295 G N 1.537 110.346 108.800 0.014 0.000 2.692 295 G HA2 0.350 4.308 3.960 -0.003 0.000 0.291 295 G HA3 0.350 4.308 3.960 -0.003 0.000 0.291 295 G C -0.893 174.019 174.900 0.021 0.000 1.423 295 G CA -0.998 44.113 45.100 0.018 0.000 0.843 295 G HN 0.403 nan 8.290 nan 0.000 0.486 296 R N 0.594 121.110 120.500 0.027 0.000 2.502 296 R HA 0.096 4.434 4.340 -0.003 0.000 0.292 296 R C 0.125 176.446 176.300 0.034 0.000 0.998 296 R CA 0.058 56.176 56.100 0.031 0.000 1.056 296 R CB 0.424 30.748 30.300 0.040 0.000 0.939 296 R HN 0.596 nan 8.270 nan 0.000 0.411 297 E N 3.724 123.939 120.200 0.024 0.000 2.316 297 E HA 0.016 4.364 4.350 -0.003 0.000 0.275 297 E C -0.936 175.678 176.600 0.022 0.000 1.029 297 E CA -0.185 56.227 56.400 0.020 0.000 0.871 297 E CB 0.771 30.475 29.700 0.007 0.000 1.022 297 E HN 0.554 nan 8.360 nan 0.000 0.418 298 E N 2.992 123.211 120.200 0.033 0.000 2.191 298 E HA 0.137 4.485 4.350 -0.003 0.000 0.278 298 E C -0.219 176.359 176.600 -0.036 0.000 0.972 298 E CA -0.464 55.951 56.400 0.025 0.000 0.804 298 E CB 0.996 30.777 29.700 0.135 0.000 1.110 298 E HN 0.558 nan 8.360 nan 0.000 0.394 299 N N 1.826 120.459 118.700 -0.111 0.000 2.160 299 N HA 0.130 4.868 4.740 -0.003 0.000 0.226 299 N C -0.437 174.960 175.510 -0.189 0.000 1.256 299 N CA -0.227 52.754 53.050 -0.116 0.000 0.890 299 N CB 0.259 38.692 38.487 -0.090 0.000 1.116 299 N HN 0.297 nan 8.380 nan 0.000 0.517 300 I N 0.926 121.306 120.570 -0.318 0.000 2.474 300 I HA 0.319 4.487 4.170 -0.003 0.000 0.287 300 I C -0.395 175.463 176.117 -0.432 0.000 1.048 300 I CA -0.832 60.195 61.300 -0.454 0.000 1.383 300 I CB 1.280 38.815 38.000 -0.776 0.000 1.412 300 I HN -0.203 nan 8.210 nan 0.000 0.531 301 V N 6.791 126.447 119.914 -0.431 0.000 2.760 301 V HA 0.430 4.548 4.120 -0.003 0.000 0.309 301 V C -0.796 175.120 176.094 -0.298 0.000 1.077 301 V CA -0.627 61.483 62.300 -0.317 0.000 0.910 301 V CB 2.159 33.910 31.823 -0.120 0.000 1.008 301 V HN 0.418 nan 8.190 nan 0.000 0.424 302 F N 2.104 122.055 119.950 0.001 0.000 2.403 302 F HA 0.476 5.001 4.527 -0.002 0.000 0.355 302 F C 0.707 176.506 175.800 -0.002 0.000 1.119 302 F CA -0.681 57.318 58.000 -0.002 0.000 1.007 302 F CB 1.514 40.514 39.000 0.001 0.000 1.194 302 F HN 0.478 nan 8.300 nan 0.000 0.443 303 E N 2.252 122.562 120.200 0.183 0.000 2.390 303 E HA 0.255 4.603 4.350 -0.003 0.000 0.261 303 E C -0.283 176.360 176.600 0.071 0.000 1.076 303 E CA -0.632 55.825 56.400 0.095 0.000 0.905 303 E CB 1.546 31.284 29.700 0.064 0.000 0.984 303 E HN 0.464 nan 8.360 nan 0.000 0.427 304 V N 0.130 120.064 119.914 0.034 0.000 3.133 304 V HA 0.269 4.387 4.120 -0.003 0.000 0.305 304 V C -2.002 174.092 176.094 -0.000 0.000 1.084 304 V CA -1.723 60.578 62.300 0.001 0.000 1.089 304 V CB 0.047 31.846 31.823 -0.040 0.000 1.073 304 V HN 0.581 nan 8.190 nan 0.000 0.477 305 P HA 0.094 nan 4.420 nan 0.000 0.267 305 P C 0.567 177.873 177.300 0.010 0.000 1.200 305 P CA -0.191 62.925 63.100 0.028 0.000 0.772 305 P CB 0.577 32.328 31.700 0.087 0.000 0.855 306 K N 2.434 122.852 120.400 0.031 0.000 2.127 306 K HA -0.238 4.080 4.320 -0.003 0.000 0.208 306 K C 1.330 177.941 176.600 0.019 0.000 1.047 306 K CA 1.820 58.120 56.287 0.022 0.000 0.927 306 K CB -0.553 31.966 32.500 0.032 0.000 0.716 306 K HN 0.372 nan 8.250 nan 0.000 0.450 307 E N 0.876 121.109 120.200 0.057 0.000 2.160 307 E HA -0.110 4.238 4.350 -0.003 0.000 0.195 307 E C 1.586 178.176 176.600 -0.016 0.000 0.991 307 E CA 1.079 57.529 56.400 0.083 0.000 0.810 307 E CB -0.111 29.733 29.700 0.240 0.000 0.742 307 E HN 0.382 nan 8.360 nan 0.000 0.466 308 L N 0.815 121.974 121.223 -0.107 0.000 2.653 308 L HA 0.159 4.498 4.340 -0.003 0.000 0.231 308 L C 0.295 177.084 176.870 -0.136 0.000 1.153 308 L CA -0.305 54.413 54.840 -0.203 0.000 0.933 308 L CB 0.084 41.935 42.059 -0.346 0.000 1.175 308 L HN -0.100 nan 8.230 nan 0.000 0.473 309 R N 0.284 120.735 120.500 -0.082 0.000 2.570 309 R HA 0.315 4.653 4.340 -0.003 0.000 0.277 309 R C -0.448 175.811 176.300 -0.069 0.000 1.039 309 R CA 0.017 56.082 56.100 -0.058 0.000 1.065 309 R CB 1.009 31.290 30.300 -0.032 0.000 0.964 309 R HN -0.062 nan 8.270 nan 0.000 0.428 310 V N 0.000 119.879 119.914 -0.058 0.000 2.409 310 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 310 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 310 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556