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 1wye_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREMK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 2 A CB 0.000 18.864 19.000 -0.227 0.000 0.831 3 K N 1.243 121.593 120.400 -0.084 0.000 2.206 3 K HA 0.616 4.937 4.320 0.001 0.000 0.264 3 K C -1.397 175.028 176.600 -0.292 0.000 0.967 3 K CA -0.674 55.550 56.287 -0.105 0.000 0.844 3 K CB 1.501 33.929 32.500 -0.121 0.000 1.099 3 K HN 0.681 nan 8.250 nan 0.000 0.441 4 L N 5.200 126.125 121.223 -0.496 0.000 2.317 4 L HA 0.542 4.882 4.340 0.001 0.000 0.281 4 L C -1.147 175.462 176.870 -0.435 0.000 1.024 4 L CA -0.288 54.123 54.840 -0.715 0.000 0.810 4 L CB 1.230 42.345 42.059 -1.573 0.000 1.240 4 L HN 0.562 nan 8.230 nan 0.000 0.427 5 I N 4.058 124.426 120.570 -0.336 0.000 2.410 5 I HA 0.406 4.577 4.170 0.001 0.000 0.286 5 I C -0.335 175.692 176.117 -0.151 0.000 1.009 5 I CA -0.366 60.785 61.300 -0.248 0.000 1.111 5 I CB 2.027 39.823 38.000 -0.340 0.000 1.262 5 I HN 0.748 nan 8.210 nan 0.000 0.443 6 T N 4.068 118.561 114.554 -0.102 0.000 2.940 6 T HA 0.741 5.092 4.350 0.001 0.000 0.288 6 T C -0.742 173.942 174.700 -0.026 0.000 1.033 6 T CA -0.822 61.253 62.100 -0.041 0.000 1.033 6 T CB 2.297 71.146 68.868 -0.033 0.000 1.079 6 T HN 0.407 nan 8.240 nan 0.000 0.496 7 L N 1.554 122.753 121.223 -0.039 0.000 2.415 7 L HA 0.732 5.073 4.340 0.001 0.000 0.268 7 L C 0.017 176.844 176.870 -0.072 0.000 0.984 7 L CA 0.123 54.929 54.840 -0.057 0.000 0.853 7 L CB 0.905 42.903 42.059 -0.102 0.000 1.215 7 L HN 1.202 nan 8.230 nan 0.000 0.419 8 G N 2.758 111.530 108.800 -0.046 0.000 2.561 8 G HA2 0.259 4.219 3.960 0.001 0.000 0.310 8 G HA3 0.259 4.219 3.960 0.001 0.000 0.310 8 G C -1.880 172.995 174.900 -0.041 0.000 1.292 8 G CA -0.530 44.537 45.100 -0.054 0.000 0.811 8 G HN 0.357 nan 8.290 nan 0.000 0.482 9 E N 0.010 120.180 120.200 -0.050 0.000 2.129 9 E HA 0.469 4.820 4.350 0.001 0.000 0.268 9 E C -0.498 176.095 176.600 -0.012 0.000 0.900 9 E CA -0.549 55.827 56.400 -0.039 0.000 0.755 9 E CB 1.175 30.832 29.700 -0.071 0.000 1.117 9 E HN 0.320 nan 8.360 nan 0.000 0.410 10 I N 5.112 125.689 120.570 0.012 0.000 2.496 10 I HA 0.135 4.305 4.170 0.001 0.000 0.285 10 I C 0.091 176.231 176.117 0.037 0.000 1.080 10 I CA 0.106 61.425 61.300 0.032 0.000 1.404 10 I CB 0.432 38.456 38.000 0.040 0.000 1.403 10 I HN 0.366 nan 8.210 nan 0.000 0.539 11 L N 6.129 127.389 121.223 0.062 0.000 2.313 11 L HA 0.586 4.927 4.340 0.001 0.000 0.268 11 L C -0.457 176.423 176.870 0.018 0.000 1.010 11 L CA -1.008 53.900 54.840 0.113 0.000 0.814 11 L CB 1.847 44.063 42.059 0.263 0.000 1.304 11 L HN 0.377 nan 8.230 nan 0.000 0.441 12 I N 1.436 121.951 120.570 -0.093 0.000 2.378 12 I HA 0.286 4.457 4.170 0.001 0.000 0.291 12 I C -0.199 175.449 176.117 -0.782 0.000 0.992 12 I CA -0.265 60.753 61.300 -0.469 0.000 1.154 12 I CB 1.692 39.260 38.000 -0.720 0.000 1.315 12 I HN 0.656 nan 8.210 nan 0.000 0.448 13 E N 6.517 126.139 120.200 -0.964 0.000 2.134 13 E HA 0.393 4.744 4.350 0.001 0.000 0.278 13 E C -1.585 174.293 176.600 -1.202 0.000 0.959 13 E CA -0.555 55.150 56.400 -1.158 0.000 0.783 13 E CB 0.958 30.198 29.700 -0.767 0.000 1.095 13 E HN 0.311 nan 8.360 nan 0.000 0.399 14 F N 3.661 123.192 119.950 -0.699 0.000 2.313 14 F HA 0.286 4.814 4.527 0.001 0.000 0.369 14 F C 0.446 176.243 175.800 -0.004 0.000 1.109 14 F CA -0.750 57.043 58.000 -0.345 0.000 1.132 14 F CB 0.617 39.310 39.000 -0.510 0.000 1.291 14 F HN 0.394 nan 8.300 nan 0.000 0.496 15 N N 1.767 120.555 118.700 0.148 0.000 2.444 15 N HA 0.489 5.229 4.740 0.001 0.000 0.271 15 N C -0.230 175.389 175.510 0.181 0.000 1.069 15 N CA -0.427 52.718 53.050 0.158 0.000 0.965 15 N CB 0.741 39.287 38.487 0.098 0.000 1.092 15 N HN 0.721 nan 8.380 nan 0.000 0.476 16 A N 3.501 126.382 122.820 0.101 0.000 2.545 16 A HA -0.050 4.271 4.320 0.001 0.000 0.253 16 A C 1.228 178.675 177.584 -0.228 0.000 1.074 16 A CA -0.114 51.735 52.037 -0.313 0.000 0.760 16 A CB -0.046 18.823 19.000 -0.218 0.000 1.005 16 A HN 0.879 nan 8.150 nan 0.000 0.506 17 L N 3.075 124.140 121.223 -0.264 0.000 2.265 17 L HA -0.058 4.283 4.340 0.001 0.000 0.215 17 L C 1.180 177.996 176.870 -0.090 0.000 1.117 17 L CA 2.102 56.877 54.840 -0.107 0.000 0.782 17 L CB -0.254 41.787 42.059 -0.031 0.000 0.914 17 L HN 0.765 nan 8.230 nan 0.000 0.441 18 S N -2.493 113.133 115.700 -0.123 0.000 2.671 18 S HA 0.735 5.206 4.470 0.001 0.000 0.299 18 S C -2.620 171.923 174.600 -0.096 0.000 1.116 18 S CA -1.470 56.682 58.200 -0.079 0.000 0.912 18 S CB 1.257 64.423 63.200 -0.056 0.000 1.130 18 S HN -0.155 nan 8.310 nan 0.000 0.501 19 P HA 0.653 nan 4.420 nan 0.000 0.289 19 P C 0.351 177.638 177.300 -0.022 0.000 1.299 19 P CA 0.248 63.318 63.100 -0.049 0.000 0.766 19 P CB -0.103 31.625 31.700 0.046 0.000 1.226 20 G N -1.420 107.398 108.800 0.030 0.000 2.612 20 G HA2 -0.004 3.956 3.960 0.001 0.000 0.686 20 G HA3 -0.004 3.956 3.960 0.001 0.000 0.686 20 G C -3.134 171.639 174.900 -0.211 0.000 1.274 20 G CA -0.973 44.037 45.100 -0.149 0.000 0.849 20 G HN 0.504 nan 8.290 nan 0.000 0.595 21 P HA 0.276 nan 4.420 nan 0.000 0.271 21 P C 1.105 178.332 177.300 -0.122 0.000 1.216 21 P CA -0.374 62.576 63.100 -0.250 0.000 0.771 21 P CB 1.017 32.487 31.700 -0.383 0.000 0.864 22 L N 3.822 125.040 121.223 -0.008 0.000 2.127 22 L HA -0.173 4.168 4.340 0.001 0.000 0.211 22 L C 2.747 179.609 176.870 -0.013 0.000 1.089 22 L CA 1.775 56.655 54.840 0.067 0.000 0.757 22 L CB -1.293 40.867 42.059 0.169 0.000 0.899 22 L HN 0.485 nan 8.230 nan 0.000 0.434 23 R N -1.231 119.184 120.500 -0.142 0.000 2.211 23 R HA -0.181 4.160 4.340 0.001 0.000 0.240 23 R C 0.639 176.735 176.300 -0.341 0.000 1.144 23 R CA 1.622 57.561 56.100 -0.269 0.000 0.992 23 R CB -0.564 29.492 30.300 -0.405 0.000 0.869 23 R HN 0.432 nan 8.270 nan 0.000 0.462 24 H N -0.103 118.923 119.070 -0.074 0.000 2.567 24 H HA 0.338 4.895 4.556 0.001 0.000 0.267 24 H C -0.759 174.509 175.328 -0.101 0.000 1.148 24 H CA -0.438 55.557 56.048 -0.088 0.000 1.031 24 H CB 0.852 30.548 29.762 -0.110 0.000 1.691 24 H HN -0.071 nan 8.280 nan 0.000 0.588 25 V N 0.971 120.869 119.914 -0.027 0.000 2.417 25 V HA 0.171 4.291 4.120 0.001 0.000 0.291 25 V C 0.839 176.831 176.094 -0.170 0.000 1.024 25 V CA -0.130 62.085 62.300 -0.143 0.000 0.861 25 V CB 2.155 33.806 31.823 -0.287 0.000 0.985 25 V HN 0.234 nan 8.190 nan 0.000 0.436 26 S N 2.560 118.125 115.700 -0.225 0.000 2.497 26 S HA 0.275 4.745 4.470 0.001 0.000 0.218 26 S C -0.119 174.090 174.600 -0.651 0.000 1.023 26 S CA 0.350 58.318 58.200 -0.387 0.000 0.913 26 S CB 0.126 63.046 63.200 -0.467 0.000 0.800 26 S HN 0.668 nan 8.310 nan 0.000 0.505 27 Y N 0.356 120.544 120.300 -0.187 0.000 2.341 27 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 27 Y C -0.752 174.982 175.900 -0.277 0.000 0.965 27 Y CA -1.086 56.951 58.100 -0.105 0.000 1.108 27 Y CB 0.897 39.315 38.460 -0.070 0.000 1.180 27 Y HN -0.019 nan 8.280 nan 0.000 0.458 28 F N 1.488 121.548 119.950 0.183 0.000 2.508 28 F HA 0.403 4.930 4.527 0.001 0.000 0.325 28 F C -0.070 175.823 175.800 0.155 0.000 1.090 28 F CA -1.042 57.064 58.000 0.176 0.000 0.945 28 F CB 1.897 41.031 39.000 0.223 0.000 1.156 28 F HN 0.379 nan 8.300 nan 0.000 0.463 29 E N 3.319 123.665 120.200 0.244 0.000 2.176 29 E HA 0.262 4.612 4.350 0.001 0.000 0.267 29 E C -1.138 175.367 176.600 -0.159 0.000 0.893 29 E CA -0.879 55.546 56.400 0.042 0.000 0.761 29 E CB 1.367 31.081 29.700 0.024 0.000 1.133 29 E HN 0.599 nan 8.360 nan 0.000 0.409 30 K N 3.371 123.566 120.400 -0.342 0.000 2.205 30 K HA 0.254 4.575 4.320 0.001 0.000 0.279 30 K C -1.361 174.660 176.600 -0.965 0.000 1.027 30 K CA -0.138 55.777 56.287 -0.620 0.000 0.932 30 K CB 0.648 32.877 32.500 -0.452 0.000 1.032 30 K HN 0.548 nan 8.250 nan 0.000 0.466 31 H N 0.435 119.139 119.070 -0.611 0.000 2.961 31 H HA 0.311 4.868 4.556 0.001 0.000 0.371 31 H C -1.231 173.716 175.328 -0.635 0.000 1.190 31 H CA -0.964 54.733 56.048 -0.586 0.000 1.138 31 H CB 1.846 31.337 29.762 -0.452 0.000 1.816 31 H HN 0.222 nan 8.280 nan 0.000 0.551 32 V N 1.891 121.450 119.914 -0.592 0.000 2.498 32 V HA 0.696 4.817 4.120 0.001 0.000 0.279 32 V C 0.242 176.154 176.094 -0.303 0.000 1.048 32 V CA 0.350 62.352 62.300 -0.497 0.000 0.967 32 V CB 0.507 31.889 31.823 -0.735 0.000 0.988 32 V HN 0.972 nan 8.190 nan 0.000 0.473 33 A N 3.453 126.204 122.820 -0.116 0.000 3.742 33 A HA 1.019 5.340 4.320 0.001 0.000 0.282 33 A C 0.057 177.691 177.584 0.083 0.000 1.117 33 A CA -0.273 51.775 52.037 0.019 0.000 0.624 33 A CB 0.935 19.992 19.000 0.094 0.000 1.548 33 A HN 2.249 nan 8.150 nan 0.000 0.723 34 G N -1.271 107.595 108.800 0.111 0.000 3.067 34 G HA2 0.319 4.280 3.960 0.001 0.000 0.686 34 G HA3 0.319 4.280 3.960 0.001 0.000 0.686 34 G C 0.537 175.469 174.900 0.054 0.000 1.119 34 G CA 0.615 45.745 45.100 0.050 0.000 0.790 34 G HN 1.905 nan 8.290 nan 0.000 0.605 35 S N 0.751 116.475 115.700 0.040 0.000 2.377 35 S HA -0.205 4.266 4.470 0.001 0.000 0.224 35 S C 2.245 176.971 174.600 0.211 0.000 1.042 35 S CA 2.700 60.969 58.200 0.115 0.000 1.086 35 S CB -0.230 63.038 63.200 0.113 0.000 0.995 35 S HN 0.809 nan 8.310 nan 0.000 0.428 36 E N 1.065 121.358 120.200 0.155 0.000 2.118 36 E HA -0.057 4.294 4.350 0.001 0.000 0.195 36 E C 2.274 178.955 176.600 0.134 0.000 0.992 36 E CA 1.244 57.731 56.400 0.145 0.000 0.804 36 E CB -0.605 29.128 29.700 0.056 0.000 0.741 36 E HN 0.565 nan 8.360 nan 0.000 0.458 37 A N 1.298 124.182 122.820 0.107 0.000 1.883 37 A HA -0.258 4.063 4.320 0.001 0.000 0.217 37 A C 1.828 179.489 177.584 0.128 0.000 1.186 37 A CA 1.932 54.038 52.037 0.114 0.000 0.624 37 A CB -0.656 18.407 19.000 0.105 0.000 0.822 37 A HN 0.192 nan 8.150 nan 0.000 0.444 38 N N -1.538 117.228 118.700 0.111 0.000 2.289 38 N HA -0.118 4.623 4.740 0.001 0.000 0.184 38 N C 1.381 176.914 175.510 0.037 0.000 1.016 38 N CA 1.278 54.366 53.050 0.064 0.000 0.872 38 N CB -0.538 37.952 38.487 0.005 0.000 0.973 38 N HN 0.695 nan 8.380 nan 0.000 0.433 39 Y N 0.460 120.751 120.300 -0.015 0.000 2.206 39 Y HA -0.108 4.443 4.550 0.001 0.000 0.292 39 Y C 2.542 178.435 175.900 -0.012 0.000 1.123 39 Y CA 0.727 58.788 58.100 -0.065 0.000 1.142 39 Y CB -0.372 37.948 38.460 -0.233 0.000 1.006 39 Y HN 0.030 nan 8.280 nan 0.000 0.518 40 C N -0.946 118.441 119.300 0.145 0.000 2.367 40 C HA -0.230 4.230 4.460 0.001 0.000 0.276 40 C C 2.947 178.023 174.990 0.142 0.000 1.195 40 C CA 1.568 60.645 59.018 0.099 0.000 1.756 40 C CB -1.276 26.506 27.740 0.070 0.000 2.046 40 C HN 0.537 nan 8.230 nan 0.000 0.453 41 V N 1.004 120.989 119.914 0.118 0.000 2.667 41 V HA 0.022 4.143 4.120 0.001 0.000 0.252 41 V C 2.341 178.481 176.094 0.078 0.000 1.065 41 V CA 2.225 64.581 62.300 0.094 0.000 1.083 41 V CB -0.859 31.021 31.823 0.096 0.000 0.692 41 V HN 0.468 nan 8.190 nan 0.000 0.468 42 A N -0.214 122.647 122.820 0.068 0.000 1.877 42 A HA -0.131 4.189 4.320 0.001 0.000 0.216 42 A C 2.095 179.717 177.584 0.062 0.000 1.186 42 A CA 1.974 54.026 52.037 0.024 0.000 0.620 42 A CB -1.005 17.966 19.000 -0.048 0.000 0.822 42 A HN 0.665 nan 8.150 nan 0.000 0.443 43 F N 0.126 120.060 119.950 -0.027 0.000 2.069 43 F HA -0.200 4.327 4.527 0.000 0.000 0.298 43 F C 2.060 177.840 175.800 -0.033 0.000 1.113 43 F CA 1.966 59.951 58.000 -0.024 0.000 1.214 43 F CB -0.167 38.828 39.000 -0.009 0.000 0.978 43 F HN 0.242 nan 8.300 nan 0.000 0.474 44 I N 0.218 120.910 120.570 0.203 0.000 2.264 44 I HA -0.336 3.834 4.170 0.001 0.000 0.248 44 I C 2.148 178.258 176.117 -0.013 0.000 1.111 44 I CA 1.438 62.792 61.300 0.090 0.000 1.382 44 I CB -0.308 37.740 38.000 0.080 0.000 1.060 44 I HN 0.143 nan 8.210 nan 0.000 0.418 45 K N 0.149 120.533 120.400 -0.025 0.000 2.280 45 K HA -0.150 4.171 4.320 0.001 0.000 0.202 45 K C 1.283 177.835 176.600 -0.080 0.000 1.047 45 K CA 0.765 57.024 56.287 -0.046 0.000 0.942 45 K CB -0.036 32.441 32.500 -0.037 0.000 0.739 45 K HN 0.428 nan 8.250 nan 0.000 0.457 46 Q N -0.260 119.456 119.800 -0.139 0.000 2.282 46 Q HA 0.086 4.426 4.340 0.001 0.000 0.205 46 Q C 0.878 176.770 176.000 -0.180 0.000 0.915 46 Q CA 0.479 56.168 55.803 -0.189 0.000 0.949 46 Q CB 0.381 28.939 28.738 -0.302 0.000 1.035 46 Q HN 0.484 nan 8.270 nan 0.000 0.484 47 G N 0.883 109.611 108.800 -0.120 0.000 2.143 47 G HA2 -0.288 3.673 3.960 0.001 0.000 0.249 47 G HA3 -0.288 3.673 3.960 0.001 0.000 0.249 47 G C 0.051 174.902 174.900 -0.083 0.000 0.981 47 G CA 0.281 45.333 45.100 -0.082 0.000 0.665 47 G HN 0.471 nan 8.290 nan 0.000 0.528 48 N N -0.399 118.224 118.700 -0.128 0.000 2.491 48 N HA 0.606 5.346 4.740 0.001 0.000 0.279 48 N C 0.007 175.577 175.510 0.100 0.000 1.236 48 N CA -0.687 52.328 53.050 -0.058 0.000 0.982 48 N CB 0.965 39.305 38.487 -0.245 0.000 1.194 48 N HN 0.328 nan 8.380 nan 0.000 0.582 49 E N -0.512 119.801 120.200 0.188 0.000 2.243 49 E HA 0.658 5.008 4.350 0.001 0.000 0.260 49 E C -1.175 175.533 176.600 0.180 0.000 0.985 49 E CA -0.753 55.738 56.400 0.151 0.000 0.858 49 E CB 1.256 31.001 29.700 0.076 0.000 1.210 49 E HN 0.654 nan 8.360 nan 0.000 0.411 50 C N -0.660 118.685 119.300 0.075 0.000 3.302 50 C HA 0.920 5.381 4.460 0.001 0.000 0.347 50 C C -0.171 174.822 174.990 0.006 0.000 1.218 50 C CA -0.628 58.370 59.018 -0.033 0.000 1.234 50 C CB 0.586 28.305 27.740 -0.035 0.000 1.551 50 C HN 0.799 nan 8.230 nan 0.000 0.501 51 G N 0.377 109.167 108.800 -0.017 0.000 2.680 51 G HA2 0.819 4.779 3.960 0.001 0.000 0.290 51 G HA3 0.819 4.779 3.960 0.001 0.000 0.290 51 G C -2.020 172.917 174.900 0.063 0.000 1.355 51 G CA -0.723 44.435 45.100 0.097 0.000 0.903 51 G HN 1.382 nan 8.290 nan 0.000 0.474 52 I N 0.016 120.658 120.570 0.120 0.000 2.569 52 I HA 0.551 4.721 4.170 0.001 0.000 0.290 52 I C -1.135 175.055 176.117 0.121 0.000 1.088 52 I CA -1.177 60.173 61.300 0.084 0.000 1.047 52 I CB 1.929 39.966 38.000 0.062 0.000 1.237 52 I HN 0.334 nan 8.210 nan 0.000 0.421 53 I N 7.721 128.348 120.570 0.095 0.000 2.312 53 I HA 0.721 4.892 4.170 0.001 0.000 0.290 53 I C -0.085 176.057 176.117 0.041 0.000 1.008 53 I CA 0.013 61.368 61.300 0.092 0.000 1.226 53 I CB 1.326 39.380 38.000 0.090 0.000 1.371 53 I HN 0.641 nan 8.210 nan 0.000 0.468 54 A N 6.073 128.914 122.820 0.035 0.000 2.604 54 A HA 0.639 4.959 4.320 0.001 0.000 0.295 54 A C -1.298 176.288 177.584 0.004 0.000 1.067 54 A CA -0.812 51.232 52.037 0.013 0.000 0.683 54 A CB 1.705 20.715 19.000 0.017 0.000 1.281 54 A HN 0.590 nan 8.150 nan 0.000 0.407 55 K N 1.082 121.478 120.400 -0.006 0.000 2.274 55 K HA 0.665 4.986 4.320 0.001 0.000 0.262 55 K C -0.486 176.106 176.600 -0.014 0.000 0.961 55 K CA -0.510 55.769 56.287 -0.013 0.000 0.833 55 K CB 1.497 33.991 32.500 -0.011 0.000 1.102 55 K HN 1.011 nan 8.250 nan 0.000 0.436 56 V N 0.484 120.380 119.914 -0.030 0.000 3.103 56 V HA 0.764 4.884 4.120 0.001 0.000 0.318 56 V C 0.367 176.446 176.094 -0.026 0.000 1.114 56 V CA -0.852 61.433 62.300 -0.025 0.000 1.020 56 V CB 1.358 33.155 31.823 -0.044 0.000 1.085 56 V HN 0.788 nan 8.190 nan 0.000 0.446 57 G N -0.021 108.782 108.800 0.005 0.000 2.594 57 G HA2 0.283 4.244 3.960 0.001 0.000 0.243 57 G HA3 0.283 4.244 3.960 0.001 0.000 0.243 57 G C -0.249 174.647 174.900 -0.007 0.000 1.229 57 G CA 0.068 45.178 45.100 0.016 0.000 0.843 57 G HN 0.957 nan 8.290 nan 0.000 0.578 58 D N 0.359 120.775 120.400 0.026 0.000 2.994 58 D HA 0.237 4.878 4.640 0.001 0.000 0.240 58 D C -0.155 176.230 176.300 0.143 0.000 1.195 58 D CA -0.450 53.602 54.000 0.088 0.000 0.957 58 D CB -0.312 40.538 40.800 0.083 0.000 1.105 58 D HN 0.468 nan 8.370 nan 0.000 0.477 59 D N -2.152 118.335 120.400 0.145 0.000 2.744 59 D HA 0.207 4.847 4.640 0.001 0.000 0.304 59 D C 0.977 177.358 176.300 0.135 0.000 1.179 59 D CA -0.592 53.457 54.000 0.082 0.000 1.024 59 D CB 0.634 41.416 40.800 -0.031 0.000 1.453 59 D HN -0.293 nan 8.370 nan 0.000 0.529 60 E N -0.522 119.653 120.200 -0.042 0.000 2.110 60 E HA -0.074 4.276 4.350 0.001 0.000 0.193 60 E C 1.647 178.336 176.600 0.148 0.000 0.988 60 E CA 1.065 57.466 56.400 0.001 0.000 0.804 60 E CB -0.284 29.334 29.700 -0.137 0.000 0.745 60 E HN 0.437 nan 8.360 nan 0.000 0.458 61 F N 0.507 120.519 119.950 0.103 0.000 2.186 61 F HA 0.019 4.547 4.527 0.001 0.000 0.299 61 F C 2.456 178.283 175.800 0.045 0.000 1.090 61 F CA 0.835 58.875 58.000 0.066 0.000 1.307 61 F CB -1.414 37.624 39.000 0.064 0.000 1.019 61 F HN 0.035 nan 8.300 nan 0.000 0.489 62 G N -0.763 108.153 108.800 0.193 0.000 2.480 62 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 62 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 62 G C 1.522 176.387 174.900 -0.059 0.000 1.200 62 G CA 0.803 45.912 45.100 0.016 0.000 0.782 62 G HN 0.316 nan 8.290 nan 0.000 0.554 63 Y N 0.698 121.050 120.300 0.086 0.000 2.256 63 Y HA -0.153 4.398 4.550 0.001 0.000 0.288 63 Y C 2.650 178.616 175.900 0.110 0.000 1.155 63 Y CA 1.382 59.531 58.100 0.080 0.000 1.203 63 Y CB -0.577 37.915 38.460 0.054 0.000 0.980 63 Y HN 0.285 nan 8.280 nan 0.000 0.530 64 N N -0.301 118.550 118.700 0.252 0.000 2.094 64 N HA -0.251 4.490 4.740 0.001 0.000 0.191 64 N C 1.933 177.556 175.510 0.189 0.000 1.023 64 N CA 1.087 54.262 53.050 0.209 0.000 0.857 64 N CB -0.202 38.404 38.487 0.198 0.000 1.013 64 N HN 0.363 nan 8.380 nan 0.000 0.426 65 A N 0.317 123.221 122.820 0.140 0.000 1.930 65 A HA 0.027 4.348 4.320 0.001 0.000 0.215 65 A C 2.051 179.733 177.584 0.162 0.000 1.176 65 A CA 0.607 52.724 52.037 0.134 0.000 0.632 65 A CB -0.375 18.668 19.000 0.071 0.000 0.819 65 A HN 0.305 nan 8.150 nan 0.000 0.445 66 I N -0.595 120.033 120.570 0.096 0.000 2.202 66 I HA -0.229 3.942 4.170 0.001 0.000 0.242 66 I C 2.501 178.693 176.117 0.124 0.000 1.091 66 I CA 1.551 62.896 61.300 0.075 0.000 1.368 66 I CB -0.329 37.669 38.000 -0.003 0.000 1.058 66 I HN 0.378 nan 8.210 nan 0.000 0.410 67 E N 0.367 120.670 120.200 0.171 0.000 2.031 67 E HA -0.254 4.097 4.350 0.001 0.000 0.193 67 E C 1.986 178.683 176.600 0.160 0.000 0.994 67 E CA 1.392 57.890 56.400 0.162 0.000 0.800 67 E CB -0.246 29.565 29.700 0.186 0.000 0.752 67 E HN 0.538 nan 8.360 nan 0.000 0.447 68 W N 1.266 122.591 121.300 0.041 0.000 2.317 68 W HA -0.242 4.419 4.660 0.001 0.000 0.318 68 W C 1.630 178.167 176.519 0.029 0.000 1.227 68 W CA 1.388 58.751 57.345 0.031 0.000 1.269 68 W CB -0.338 29.137 29.460 0.024 0.000 1.155 68 W HN 0.101 nan 8.180 nan 0.000 0.484 69 L N 0.160 121.476 121.223 0.155 0.000 2.156 69 L HA -0.138 4.202 4.340 0.001 0.000 0.208 69 L C 2.744 179.587 176.870 -0.045 0.000 1.095 69 L CA 1.254 56.119 54.840 0.041 0.000 0.770 69 L CB -0.976 41.168 42.059 0.141 0.000 0.914 69 L HN -0.075 nan 8.230 nan 0.000 0.439 70 R N 0.608 121.100 120.500 -0.012 0.000 2.081 70 R HA -0.137 4.203 4.340 0.001 0.000 0.235 70 R C 2.322 178.573 176.300 -0.080 0.000 1.131 70 R CA 1.500 57.586 56.100 -0.022 0.000 0.960 70 R CB -0.573 29.731 30.300 0.008 0.000 0.856 70 R HN 0.348 nan 8.270 nan 0.000 0.436 71 G N 0.031 108.748 108.800 -0.139 0.000 2.469 71 G HA2 -0.266 3.694 3.960 0.001 0.000 0.220 71 G HA3 -0.266 3.694 3.960 0.001 0.000 0.220 71 G C 1.114 175.847 174.900 -0.279 0.000 1.136 71 G CA 0.555 45.519 45.100 -0.227 0.000 0.759 71 G HN 0.355 nan 8.290 nan 0.000 0.562 72 Q N -0.037 119.568 119.800 -0.324 0.000 2.365 72 Q HA 0.195 4.535 4.340 0.001 0.000 0.203 72 Q C 1.666 177.594 176.000 -0.120 0.000 0.929 72 Q CA 0.608 56.255 55.803 -0.260 0.000 0.948 72 Q CB 0.514 29.078 28.738 -0.291 0.000 1.043 72 Q HN 0.598 nan 8.270 nan 0.000 0.505 73 G N 0.495 109.243 108.800 -0.086 0.000 2.141 73 G HA2 -0.247 3.714 3.960 0.001 0.000 0.242 73 G HA3 -0.247 3.714 3.960 0.001 0.000 0.242 73 G C 0.225 175.123 174.900 -0.003 0.000 0.982 73 G CA 0.215 45.294 45.100 -0.035 0.000 0.662 73 G HN 0.225 nan 8.290 nan 0.000 0.527 74 V N 0.772 120.685 119.914 -0.002 0.000 2.649 74 V HA 0.453 4.574 4.120 0.001 0.000 0.292 74 V C 0.684 176.803 176.094 0.042 0.000 1.055 74 V CA -0.437 61.882 62.300 0.031 0.000 1.023 74 V CB 1.681 33.529 31.823 0.042 0.000 0.992 74 V HN 0.353 nan 8.190 nan 0.000 0.480 75 D N 3.054 123.494 120.400 0.067 0.000 2.371 75 D HA 0.192 4.833 4.640 0.001 0.000 0.256 75 D C 0.562 176.909 176.300 0.078 0.000 1.193 75 D CA 0.049 54.099 54.000 0.082 0.000 0.881 75 D CB 1.370 42.252 40.800 0.137 0.000 1.143 75 D HN 0.401 nan 8.370 nan 0.000 0.473 76 V N 1.101 121.045 119.914 0.050 0.000 3.346 76 V HA 0.132 4.253 4.120 0.001 0.000 0.309 76 V C 1.397 177.496 176.094 0.009 0.000 1.457 76 V CA 0.380 62.702 62.300 0.038 0.000 1.069 76 V CB -0.338 31.504 31.823 0.031 0.000 0.944 76 V HN 0.490 nan 8.190 nan 0.000 0.449 77 S N -0.100 115.602 115.700 0.003 0.000 2.603 77 S HA -0.016 4.455 4.470 0.001 0.000 0.229 77 S C 1.002 175.458 174.600 -0.240 0.000 0.972 77 S CA 1.110 59.258 58.200 -0.086 0.000 0.935 77 S CB -0.719 62.428 63.200 -0.088 0.000 0.769 77 S HN 0.783 nan 8.310 nan 0.000 0.536 78 H N -0.130 118.805 119.070 -0.226 0.000 2.767 78 H HA 0.481 5.038 4.556 0.001 0.000 0.260 78 H C -0.004 175.272 175.328 -0.087 0.000 1.172 78 H CA -0.509 55.414 56.048 -0.209 0.000 1.048 78 H CB 0.054 29.593 29.762 -0.371 0.000 1.697 78 H HN 0.340 nan 8.280 nan 0.000 0.606 79 M N 1.002 120.615 119.600 0.022 0.000 2.240 79 M HA 0.194 4.675 4.480 0.001 0.000 0.333 79 M C 0.098 176.379 176.300 -0.031 0.000 1.110 79 M CA 0.553 55.855 55.300 0.003 0.000 1.173 79 M CB 0.909 33.502 32.600 -0.011 0.000 1.458 79 M HN 0.051 nan 8.290 nan 0.000 0.458 80 K N 2.043 122.426 120.400 -0.028 0.000 2.295 80 K HA 0.712 5.033 4.320 0.001 0.000 0.239 80 K C -1.283 175.285 176.600 -0.053 0.000 0.991 80 K CA -0.799 55.465 56.287 -0.038 0.000 0.845 80 K CB 2.175 34.662 32.500 -0.020 0.000 1.197 80 K HN 0.517 nan 8.250 nan 0.000 0.441 81 I N 0.995 121.533 120.570 -0.053 0.000 2.418 81 I HA 0.105 4.276 4.170 0.001 0.000 0.287 81 I C -0.640 175.462 176.117 -0.026 0.000 1.008 81 I CA -0.435 60.829 61.300 -0.060 0.000 1.104 81 I CB 1.788 39.738 38.000 -0.082 0.000 1.264 81 I HN 0.376 nan 8.210 nan 0.000 0.438 82 D N 8.456 128.845 120.400 -0.018 0.000 2.274 82 D HA 0.276 4.917 4.640 0.001 0.000 0.239 82 D C -1.760 174.544 176.300 0.007 0.000 1.104 82 D CA -1.807 52.191 54.000 -0.003 0.000 0.840 82 D CB 2.336 43.136 40.800 -0.000 0.000 1.100 82 D HN 0.226 nan 8.370 nan 0.000 0.477 83 P HA -0.078 nan 4.420 nan 0.000 0.227 83 P C 1.151 178.461 177.300 0.016 0.000 1.161 83 P CA 0.504 63.616 63.100 0.019 0.000 0.788 83 P CB 0.396 32.107 31.700 0.019 0.000 0.822 84 S N -0.974 114.734 115.700 0.012 0.000 2.446 84 S HA 0.269 4.740 4.470 0.001 0.000 0.225 84 S C 1.043 175.653 174.600 0.016 0.000 1.016 84 S CA 0.249 58.456 58.200 0.012 0.000 0.943 84 S CB -0.489 62.716 63.200 0.009 0.000 0.786 84 S HN 0.171 nan 8.310 nan 0.000 0.508 85 A N 1.949 124.779 122.820 0.018 0.000 2.384 85 A HA 0.854 5.175 4.320 0.001 0.000 0.312 85 A C -2.952 174.652 177.584 0.035 0.000 1.113 85 A CA -2.234 49.818 52.037 0.026 0.000 0.779 85 A CB 1.086 20.100 19.000 0.024 0.000 1.307 85 A HN 0.357 nan 8.150 nan 0.000 0.436 86 P HA 0.318 nan 4.420 nan 0.000 0.278 86 P C -0.236 177.121 177.300 0.096 0.000 1.258 86 P CA -0.093 63.050 63.100 0.071 0.000 0.811 86 P CB 0.524 32.276 31.700 0.087 0.000 1.063 87 T N 0.838 115.471 114.554 0.132 0.000 2.928 87 T HA 0.287 4.638 4.350 0.001 0.000 0.305 87 T C 0.922 175.739 174.700 0.196 0.000 1.035 87 T CA 0.572 62.770 62.100 0.163 0.000 1.145 87 T CB -0.099 68.904 68.868 0.226 0.000 0.963 87 T HN 0.527 nan 8.240 nan 0.000 0.545 88 G N 2.402 111.289 108.800 0.145 0.000 2.370 88 G HA2 0.557 4.518 3.960 0.001 0.000 0.272 88 G HA3 0.557 4.518 3.960 0.001 0.000 0.272 88 G C -0.126 174.887 174.900 0.188 0.000 1.208 88 G CA -0.690 44.506 45.100 0.159 0.000 0.856 88 G HN 0.865 nan 8.290 nan 0.000 0.500 89 I N 0.082 120.804 120.570 0.253 0.000 3.170 89 I HA 1.002 5.173 4.170 0.001 0.000 0.312 89 I C -0.922 175.446 176.117 0.418 0.000 1.085 89 I CA -1.512 59.920 61.300 0.221 0.000 0.999 89 I CB 2.624 40.731 38.000 0.179 0.000 1.233 89 I HN 0.503 nan 8.210 nan 0.000 0.467 90 F N 0.112 120.058 119.950 -0.006 0.000 2.741 90 F HA 0.718 5.246 4.527 0.001 0.000 0.311 90 F C -2.362 173.312 175.800 -0.210 0.000 1.149 90 F CA -1.475 56.543 58.000 0.029 0.000 0.930 90 F CB 0.826 39.889 39.000 0.106 0.000 1.312 90 F HN 0.341 nan 8.300 nan 0.000 0.450 91 F N 2.459 122.506 119.950 0.161 0.000 2.450 91 F HA 0.699 5.226 4.527 0.001 0.000 0.332 91 F C -0.036 175.834 175.800 0.116 0.000 1.093 91 F CA -1.065 56.970 58.000 0.058 0.000 1.003 91 F CB 1.762 40.795 39.000 0.055 0.000 1.151 91 F HN 0.352 nan 8.300 nan 0.000 0.474 92 I N 2.333 123.042 120.570 0.232 0.000 2.321 92 I HA 0.259 4.429 4.170 0.001 0.000 0.291 92 I C -0.228 176.031 176.117 0.237 0.000 0.998 92 I CA -0.627 60.808 61.300 0.225 0.000 1.227 92 I CB 1.279 39.361 38.000 0.138 0.000 1.368 92 I HN 0.564 nan 8.210 nan 0.000 0.466 93 Q N 6.529 126.448 119.800 0.198 0.000 2.267 93 Q HA 0.391 4.732 4.340 0.001 0.000 0.255 93 Q C -0.842 175.215 176.000 0.096 0.000 0.923 93 Q CA -0.535 55.360 55.803 0.154 0.000 0.925 93 Q CB 1.070 29.908 28.738 0.167 0.000 1.195 93 Q HN 0.548 nan 8.270 nan 0.000 0.417 94 R N 2.250 122.767 120.500 0.028 0.000 2.480 94 R HA 0.235 4.576 4.340 0.001 0.000 0.306 94 R C -0.654 175.610 176.300 -0.060 0.000 0.958 94 R CA -0.542 55.487 56.100 -0.117 0.000 0.861 94 R CB 0.984 31.084 30.300 -0.333 0.000 1.171 94 R HN 0.968 nan 8.270 nan 0.000 0.445 95 H N -0.166 118.967 119.070 0.105 0.000 2.861 95 H HA -0.291 4.266 4.556 0.001 0.000 0.289 95 H C -1.088 174.335 175.328 0.159 0.000 1.176 95 H CA 0.867 56.976 56.048 0.101 0.000 1.146 95 H CB -1.233 28.579 29.762 0.085 0.000 1.330 95 H HN 0.571 nan 8.280 nan 0.000 0.379 96 Y N 0.508 120.883 120.300 0.126 0.000 2.362 96 Y HA 0.309 4.860 4.550 0.001 0.000 0.326 96 Y C -2.492 173.449 175.900 0.069 0.000 1.083 96 Y CA -2.409 55.743 58.100 0.086 0.000 1.073 96 Y CB 1.695 40.197 38.460 0.069 0.000 1.211 96 Y HN -0.207 nan 8.280 nan 0.000 0.433 97 P HA 0.111 nan 4.420 nan 0.000 0.257 97 P C -0.986 176.148 177.300 -0.278 0.000 1.325 97 P CA 0.377 62.973 63.100 -0.840 0.000 0.850 97 P CB 0.478 31.727 31.700 -0.751 0.000 1.324 98 V N 1.484 121.337 119.914 -0.102 0.000 2.407 98 V HA 0.326 4.446 4.120 0.001 0.000 0.291 98 V C -2.470 173.647 176.094 0.038 0.000 1.018 98 V CA -2.574 59.711 62.300 -0.026 0.000 0.842 98 V CB 1.565 33.380 31.823 -0.013 0.000 0.996 98 V HN -0.131 nan 8.190 nan 0.000 0.426 99 P HA 0.141 nan 4.420 nan 0.000 0.263 99 P C 0.863 178.116 177.300 -0.079 0.000 1.175 99 P CA 0.578 63.662 63.100 -0.026 0.000 0.761 99 P CB 0.287 31.963 31.700 -0.040 0.000 0.794 100 L N -1.586 119.470 121.223 -0.279 0.000 4.808 100 L HA -0.271 4.070 4.340 0.001 0.000 0.396 100 L C 0.708 177.604 176.870 0.043 0.000 0.811 100 L CA 1.274 55.977 54.840 -0.227 0.000 2.140 100 L CB -1.271 40.720 42.059 -0.113 0.000 1.363 100 L HN 0.460 nan 8.230 nan 0.000 0.611 101 K N 1.015 121.490 120.400 0.125 0.000 2.090 101 K HA 0.727 5.048 4.320 0.001 0.000 0.249 101 K C -0.011 176.713 176.600 0.208 0.000 0.995 101 K CA -0.283 56.087 56.287 0.139 0.000 0.914 101 K CB 1.984 34.533 32.500 0.082 0.000 1.057 101 K HN -0.025 nan 8.250 nan 0.000 0.462 102 S N 0.716 116.501 115.700 0.141 0.000 2.540 102 S HA 0.301 4.771 4.470 0.001 0.000 0.275 102 S C -1.213 173.447 174.600 0.099 0.000 1.123 102 S CA -0.737 57.536 58.200 0.122 0.000 0.907 102 S CB 2.170 65.439 63.200 0.115 0.000 1.081 102 S HN 0.471 nan 8.310 nan 0.000 0.476 103 E N 0.828 121.088 120.200 0.100 0.000 2.212 103 E HA 0.607 4.957 4.350 0.001 0.000 0.268 103 E C -1.201 175.444 176.600 0.075 0.000 0.902 103 E CA -0.358 56.086 56.400 0.074 0.000 0.779 103 E CB 1.585 31.331 29.700 0.076 0.000 1.172 103 E HN 0.452 nan 8.360 nan 0.000 0.409 104 S N 2.617 118.300 115.700 -0.028 0.000 2.451 104 S HA 0.502 4.972 4.470 0.001 0.000 0.301 104 S C -0.543 173.861 174.600 -0.327 0.000 1.116 104 S CA -0.557 57.566 58.200 -0.128 0.000 1.093 104 S CB 0.425 63.387 63.200 -0.397 0.000 1.017 104 S HN 0.359 nan 8.310 nan 0.000 0.482 105 I N 3.783 124.299 120.570 -0.091 0.000 2.359 105 I HA 0.296 4.467 4.170 0.001 0.000 0.284 105 I C -1.035 175.118 176.117 0.061 0.000 1.018 105 I CA -0.452 60.825 61.300 -0.038 0.000 1.173 105 I CB 0.543 38.623 38.000 0.133 0.000 1.326 105 I HN 0.596 nan 8.210 nan 0.000 0.462 106 Y N 5.377 125.731 120.300 0.089 0.000 2.336 106 Y HA 0.271 4.822 4.550 0.001 0.000 0.335 106 Y C -0.411 175.397 175.900 -0.152 0.000 1.046 106 Y CA -0.363 57.773 58.100 0.060 0.000 1.198 106 Y CB 0.659 39.103 38.460 -0.027 0.000 1.182 106 Y HN 0.407 nan 8.280 nan 0.000 0.502 107 Y N 3.651 124.167 120.300 0.360 0.000 2.915 107 Y HA 0.295 4.845 4.550 0.001 0.000 0.350 107 Y C 0.558 176.574 175.900 0.194 0.000 1.061 107 Y CA -0.704 57.542 58.100 0.244 0.000 1.179 107 Y CB 0.487 39.094 38.460 0.245 0.000 1.180 107 Y HN 0.601 nan 8.280 nan 0.000 0.605 108 R N -1.451 119.167 120.500 0.197 0.000 2.526 108 R HA 0.277 4.618 4.340 0.001 0.000 0.346 108 R C -0.424 175.893 176.300 0.029 0.000 0.926 108 R CA -0.652 55.511 56.100 0.105 0.000 1.147 108 R CB 0.150 30.468 30.300 0.030 0.000 1.629 108 R HN -0.061 nan 8.270 nan 0.000 0.516 109 K N 1.735 122.155 120.400 0.033 0.000 2.412 109 K HA 0.286 4.607 4.320 0.001 0.000 0.284 109 K C 0.730 177.344 176.600 0.023 0.000 1.046 109 K CA 1.324 57.615 56.287 0.007 0.000 0.999 109 K CB 0.726 33.232 32.500 0.010 0.000 0.941 109 K HN 0.468 nan 8.250 nan 0.000 0.474 110 G N 2.991 111.793 108.800 0.003 0.000 2.273 110 G HA2 -0.295 3.665 3.960 0.001 0.000 0.280 110 G HA3 -0.295 3.665 3.960 0.001 0.000 0.280 110 G C 0.044 174.958 174.900 0.024 0.000 1.047 110 G CA 0.540 45.646 45.100 0.010 0.000 0.869 110 G HN 0.748 nan 8.290 nan 0.000 0.502 111 S N -1.204 114.510 115.700 0.024 0.000 2.624 111 S HA 0.755 5.226 4.470 0.001 0.000 0.263 111 S C 1.868 176.480 174.600 0.021 0.000 1.287 111 S CA 0.377 58.601 58.200 0.039 0.000 0.990 111 S CB 1.742 64.972 63.200 0.049 0.000 0.950 111 S HN 1.652 nan 8.310 nan 0.000 0.561 112 A N 1.481 124.318 122.820 0.029 0.000 1.908 112 A HA 0.071 4.391 4.320 0.001 0.000 0.218 112 A C 2.235 179.821 177.584 0.003 0.000 1.181 112 A CA 1.878 53.924 52.037 0.015 0.000 0.627 112 A CB -1.915 17.096 19.000 0.019 0.000 0.818 112 A HN 1.191 nan 8.150 nan 0.000 0.445 113 G N -0.237 108.566 108.800 0.006 0.000 2.450 113 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 113 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 113 G C 1.831 176.713 174.900 -0.030 0.000 1.130 113 G CA 1.775 46.869 45.100 -0.010 0.000 0.760 113 G HN 0.956 nan 8.290 nan 0.000 0.557 114 S N -0.276 115.404 115.700 -0.033 0.000 2.528 114 S HA 0.173 4.644 4.470 0.001 0.000 0.219 114 S C 1.668 176.245 174.600 -0.039 0.000 0.985 114 S CA 0.204 58.373 58.200 -0.052 0.000 0.914 114 S CB 0.113 63.277 63.200 -0.060 0.000 0.776 114 S HN 0.285 nan 8.310 nan 0.000 0.526 115 K N 1.466 121.852 120.400 -0.023 0.000 2.522 115 K HA 0.226 4.547 4.320 0.001 0.000 0.194 115 K C 0.327 176.917 176.600 -0.017 0.000 1.026 115 K CA -0.196 56.081 56.287 -0.017 0.000 1.119 115 K CB -0.270 32.225 32.500 -0.008 0.000 0.856 115 K HN 0.444 nan 8.250 nan 0.000 0.513 116 L N 2.925 124.134 121.223 -0.024 0.000 2.628 116 L HA -0.070 4.270 4.340 0.001 0.000 0.274 116 L C 0.306 177.165 176.870 -0.019 0.000 1.209 116 L CA 0.855 55.682 54.840 -0.021 0.000 0.930 116 L CB 0.154 42.194 42.059 -0.032 0.000 1.183 116 L HN 0.163 nan 8.230 nan 0.000 0.492 117 S N 4.760 120.455 115.700 -0.008 0.000 2.599 117 S HA 0.541 5.012 4.470 0.001 0.000 0.294 117 S C -2.029 172.575 174.600 0.006 0.000 1.094 117 S CA -1.349 56.849 58.200 -0.003 0.000 0.931 117 S CB 2.122 65.322 63.200 -0.001 0.000 1.093 117 S HN 0.415 nan 8.310 nan 0.000 0.488 118 P HA -0.190 nan 4.420 nan 0.000 0.217 118 P C 1.167 178.483 177.300 0.028 0.000 1.148 118 P CA 1.640 64.754 63.100 0.023 0.000 0.834 118 P CB -0.020 31.697 31.700 0.027 0.000 0.783 119 E N -0.495 119.718 120.200 0.022 0.000 2.478 119 E HA -0.151 4.199 4.350 0.001 0.000 0.198 119 E C 0.568 177.186 176.600 0.030 0.000 1.046 119 E CA 0.710 57.124 56.400 0.024 0.000 0.870 119 E CB -0.415 29.295 29.700 0.016 0.000 0.818 119 E HN 0.222 nan 8.360 nan 0.000 0.527 120 D N 0.969 121.387 120.400 0.030 0.000 2.354 120 D HA -0.035 4.606 4.640 0.001 0.000 0.209 120 D C 0.780 177.122 176.300 0.070 0.000 1.015 120 D CA 0.389 54.413 54.000 0.041 0.000 0.867 120 D CB 0.905 41.721 40.800 0.028 0.000 0.933 120 D HN 0.165 nan 8.370 nan 0.000 0.520 121 V N 1.075 121.026 119.914 0.062 0.000 2.258 121 V HA 0.231 4.352 4.120 0.001 0.000 0.258 121 V C -0.613 175.534 176.094 0.088 0.000 1.121 121 V CA -0.908 61.438 62.300 0.076 0.000 0.942 121 V CB 0.125 31.974 31.823 0.043 0.000 1.170 121 V HN -0.143 nan 8.190 nan 0.000 0.487 122 D N 4.176 124.655 120.400 0.131 0.000 2.348 122 D HA 0.140 4.780 4.640 0.001 0.000 0.253 122 D C 1.281 177.656 176.300 0.125 0.000 1.161 122 D CA -0.023 54.056 54.000 0.132 0.000 0.876 122 D CB 1.494 42.399 40.800 0.175 0.000 1.160 122 D HN 0.670 nan 8.370 nan 0.000 0.459 123 E N 3.075 123.327 120.200 0.087 0.000 2.208 123 E HA -0.208 4.143 4.350 0.001 0.000 0.193 123 E C 1.279 177.915 176.600 0.061 0.000 0.988 123 E CA 0.881 57.317 56.400 0.060 0.000 0.828 123 E CB -0.338 29.391 29.700 0.048 0.000 0.763 123 E HN 0.581 nan 8.360 nan 0.000 0.478 124 E N 0.643 120.896 120.200 0.089 0.000 2.058 124 E HA -0.176 4.175 4.350 0.001 0.000 0.194 124 E C 1.945 178.616 176.600 0.118 0.000 0.997 124 E CA 1.247 57.703 56.400 0.094 0.000 0.801 124 E CB -0.722 29.041 29.700 0.106 0.000 0.746 124 E HN 0.563 nan 8.360 nan 0.000 0.450 125 Y N -0.165 120.124 120.300 -0.019 0.000 2.114 125 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 125 Y C 2.155 177.983 175.900 -0.121 0.000 1.143 125 Y CA 1.430 59.449 58.100 -0.136 0.000 1.135 125 Y CB -0.072 38.169 38.460 -0.366 0.000 0.980 125 Y HN -0.106 nan 8.280 nan 0.000 0.499 126 V N 1.631 121.450 119.914 -0.158 0.000 2.231 126 V HA -0.397 3.724 4.120 0.001 0.000 0.248 126 V C 2.047 178.031 176.094 -0.184 0.000 1.054 126 V CA 2.713 64.876 62.300 -0.228 0.000 1.015 126 V CB -0.852 30.916 31.823 -0.092 0.000 0.638 126 V HN 0.507 nan 8.190 nan 0.000 0.444 127 K N 1.607 121.954 120.400 -0.088 0.000 2.519 127 K HA -0.092 4.228 4.320 0.001 0.000 0.196 127 K C 1.862 178.417 176.600 -0.075 0.000 1.041 127 K CA 1.276 57.526 56.287 -0.062 0.000 0.954 127 K CB -0.508 31.980 32.500 -0.020 0.000 0.774 127 K HN 0.535 nan 8.250 nan 0.000 0.480 128 S N 0.325 115.958 115.700 -0.111 0.000 2.595 128 S HA 0.069 4.540 4.470 0.001 0.000 0.235 128 S C 0.788 175.289 174.600 -0.166 0.000 0.974 128 S CA -0.118 58.012 58.200 -0.116 0.000 0.942 128 S CB -0.195 62.953 63.200 -0.088 0.000 0.766 128 S HN 0.390 nan 8.310 nan 0.000 0.536 129 A N 0.762 123.460 122.820 -0.202 0.000 2.312 129 A HA 0.510 4.831 4.320 0.001 0.000 0.328 129 A C 0.641 178.143 177.584 -0.137 0.000 1.158 129 A CA -0.562 51.349 52.037 -0.209 0.000 0.821 129 A CB 0.643 19.481 19.000 -0.270 0.000 1.170 129 A HN 0.308 nan 8.150 nan 0.000 0.490 130 D N 0.092 120.400 120.400 -0.154 0.000 2.269 130 D HA 0.040 4.681 4.640 0.001 0.000 0.208 130 D C -0.111 176.160 176.300 -0.049 0.000 0.963 130 D CA 1.299 55.229 54.000 -0.116 0.000 0.864 130 D CB 0.274 40.919 40.800 -0.258 0.000 0.936 130 D HN 0.323 nan 8.370 nan 0.000 0.505 131 L N 0.803 121.964 121.223 -0.103 0.000 2.641 131 L HA 0.202 4.543 4.340 0.001 0.000 0.261 131 L C -1.714 175.112 176.870 -0.074 0.000 0.926 131 L CA -0.404 54.430 54.840 -0.010 0.000 0.917 131 L CB 2.605 44.716 42.059 0.087 0.000 1.361 131 L HN -0.382 nan 8.230 nan 0.000 0.417 132 V N 3.241 123.154 119.914 -0.001 0.000 2.357 132 V HA 0.401 4.521 4.120 0.001 0.000 0.284 132 V C -0.666 175.546 176.094 0.197 0.000 1.018 132 V CA -0.518 61.807 62.300 0.043 0.000 0.841 132 V CB 1.597 33.456 31.823 0.060 0.000 0.991 132 V HN 0.702 nan 8.190 nan 0.000 0.437 133 H N 2.940 122.024 119.070 0.024 0.000 2.569 133 H HA 0.828 5.385 4.556 0.001 0.000 0.357 133 H C -0.262 175.036 175.328 -0.051 0.000 1.153 133 H CA 0.156 56.200 56.048 -0.006 0.000 1.193 133 H CB 2.019 31.635 29.762 -0.244 0.000 1.602 133 H HN 0.710 nan 8.280 nan 0.000 0.523 134 S N 1.599 117.046 115.700 -0.421 0.000 2.757 134 S HA 0.655 5.126 4.470 0.001 0.000 0.285 134 S C -1.477 172.763 174.600 -0.599 0.000 1.196 134 S CA -0.090 57.883 58.200 -0.378 0.000 0.856 134 S CB 0.609 63.605 63.200 -0.339 0.000 1.212 134 S HN 0.963 nan 8.310 nan 0.000 0.516 135 S N -0.789 114.629 115.700 -0.470 0.000 2.705 135 S HA 0.638 5.109 4.470 0.001 0.000 0.280 135 S C 0.972 175.301 174.600 -0.451 0.000 1.174 135 S CA -0.051 57.708 58.200 -0.735 0.000 0.823 135 S CB 0.659 63.617 63.200 -0.404 0.000 1.162 135 S HN 1.202 nan 8.310 nan 0.000 0.487 136 G N 0.172 108.741 108.800 -0.385 0.000 2.471 136 G HA2 0.035 3.995 3.960 0.001 0.000 0.219 136 G HA3 0.035 3.995 3.960 0.001 0.000 0.219 136 G C 1.029 175.800 174.900 -0.214 0.000 1.125 136 G CA 0.567 45.669 45.100 0.004 0.000 0.775 136 G HN 0.623 nan 8.290 nan 0.000 0.548 137 I N 1.217 121.641 120.570 -0.243 0.000 2.286 137 I HA -0.151 4.020 4.170 0.001 0.000 0.248 137 I C 2.906 178.821 176.117 -0.337 0.000 1.115 137 I CA 1.513 62.627 61.300 -0.311 0.000 1.392 137 I CB -0.050 37.813 38.000 -0.228 0.000 1.065 137 I HN 0.090 nan 8.210 nan 0.000 0.418 138 T N 0.421 114.825 114.554 -0.250 0.000 2.857 138 T HA -0.060 4.290 4.350 0.001 0.000 0.266 138 T C 1.790 176.367 174.700 -0.204 0.000 1.048 138 T CA 0.772 62.750 62.100 -0.204 0.000 1.139 138 T CB -0.139 68.630 68.868 -0.165 0.000 0.874 138 T HN 0.040 nan 8.240 nan 0.000 0.455 139 L N 1.494 122.605 121.223 -0.187 0.000 2.046 139 L HA 0.089 4.430 4.340 0.001 0.000 0.208 139 L C 2.837 179.411 176.870 -0.493 0.000 1.077 139 L CA 1.473 56.206 54.840 -0.179 0.000 0.747 139 L CB -1.631 40.463 42.059 0.059 0.000 0.896 139 L HN 0.279 nan 8.230 nan 0.000 0.432 140 A N -0.059 122.183 122.820 -0.963 0.000 1.968 140 A HA -0.103 4.217 4.320 0.001 0.000 0.217 140 A C 2.214 179.459 177.584 -0.564 0.000 1.169 140 A CA 1.255 52.560 52.037 -1.220 0.000 0.638 140 A CB -0.625 17.272 19.000 -1.838 0.000 0.812 140 A HN 0.506 nan 8.150 nan 0.000 0.446 141 I N -1.893 118.422 120.570 -0.426 0.000 2.226 141 I HA -0.053 4.118 4.170 0.001 0.000 0.245 141 I C 1.099 177.103 176.117 -0.189 0.000 1.100 141 I CA 1.190 62.318 61.300 -0.286 0.000 1.374 141 I CB -0.523 37.333 38.000 -0.240 0.000 1.057 141 I HN 0.402 nan 8.210 nan 0.000 0.413 142 S N -1.260 114.345 115.700 -0.158 0.000 2.636 142 S HA 0.390 4.861 4.470 0.001 0.000 0.268 142 S C 0.256 174.815 174.600 -0.067 0.000 1.159 142 S CA -0.193 57.952 58.200 -0.092 0.000 0.815 142 S CB 1.422 64.579 63.200 -0.072 0.000 1.130 142 S HN 0.066 nan 8.310 nan 0.000 0.471 143 S N 0.893 116.567 115.700 -0.042 0.000 2.362 143 S HA -0.035 4.436 4.470 0.001 0.000 0.221 143 S C 2.275 176.851 174.600 -0.039 0.000 1.032 143 S CA 1.785 59.964 58.200 -0.036 0.000 0.973 143 S CB -0.948 62.232 63.200 -0.032 0.000 0.849 143 S HN 1.047 nan 8.310 nan 0.000 0.465 144 T N 1.436 115.969 114.554 -0.035 0.000 2.720 144 T HA -0.064 4.286 4.350 0.001 0.000 0.268 144 T C 1.882 176.566 174.700 -0.026 0.000 1.037 144 T CA 1.362 63.446 62.100 -0.027 0.000 1.144 144 T CB -0.599 68.255 68.868 -0.022 0.000 0.864 144 T HN 0.310 nan 8.240 nan 0.000 0.444 145 A N 1.931 124.727 122.820 -0.041 0.000 1.930 145 A HA 0.021 4.341 4.320 0.001 0.000 0.217 145 A C 2.424 179.984 177.584 -0.041 0.000 1.175 145 A CA 1.767 53.773 52.037 -0.052 0.000 0.627 145 A CB -0.740 18.211 19.000 -0.080 0.000 0.815 145 A HN 0.599 nan 8.150 nan 0.000 0.443 146 K N 0.093 120.478 120.400 -0.024 0.000 2.057 146 K HA -0.209 4.112 4.320 0.001 0.000 0.207 146 K C 1.757 178.445 176.600 0.147 0.000 1.049 146 K CA 1.831 58.149 56.287 0.052 0.000 0.931 146 K CB -0.197 32.335 32.500 0.054 0.000 0.714 146 K HN 0.614 nan 8.250 nan 0.000 0.440 147 E N 0.129 120.357 120.200 0.048 0.000 2.110 147 E HA -0.157 4.194 4.350 0.001 0.000 0.193 147 E C 1.937 178.593 176.600 0.093 0.000 0.988 147 E CA 1.088 57.526 56.400 0.062 0.000 0.804 147 E CB -0.135 29.560 29.700 -0.009 0.000 0.745 147 E HN 0.432 nan 8.360 nan 0.000 0.458 148 A N 0.820 123.655 122.820 0.025 0.000 1.940 148 A HA -0.167 4.154 4.320 0.001 0.000 0.219 148 A C 2.457 179.997 177.584 -0.073 0.000 1.176 148 A CA 1.236 53.266 52.037 -0.011 0.000 0.631 148 A CB -0.586 18.397 19.000 -0.029 0.000 0.814 148 A HN 0.133 nan 8.150 nan 0.000 0.446 149 V N -1.643 118.195 119.914 -0.126 0.000 2.358 149 V HA -0.261 3.860 4.120 0.001 0.000 0.246 149 V C 2.305 178.137 176.094 -0.438 0.000 1.047 149 V CA 1.845 63.905 62.300 -0.401 0.000 1.035 149 V CB -1.109 30.417 31.823 -0.495 0.000 0.658 149 V HN 0.621 nan 8.190 nan 0.000 0.452 150 Y N 0.851 121.014 120.300 -0.228 0.000 2.070 150 Y HA -0.290 4.261 4.550 0.001 0.000 0.280 150 Y C 2.539 178.431 175.900 -0.013 0.000 1.148 150 Y CA 2.318 60.388 58.100 -0.050 0.000 1.125 150 Y CB -0.556 37.995 38.460 0.152 0.000 0.975 150 Y HN 0.158 nan 8.280 nan 0.000 0.492 151 K N -0.011 120.477 120.400 0.147 0.000 1.975 151 K HA -0.297 4.024 4.320 0.001 0.000 0.225 151 K C 2.352 178.973 176.600 0.036 0.000 1.050 151 K CA 1.791 58.136 56.287 0.097 0.000 0.992 151 K CB -0.702 31.840 32.500 0.070 0.000 0.738 151 K HN 0.224 nan 8.250 nan 0.000 0.446 152 A N 0.652 123.466 122.820 -0.010 0.000 1.909 152 A HA -0.243 4.077 4.320 0.001 0.000 0.221 152 A C 2.143 179.763 177.584 0.061 0.000 1.223 152 A CA 2.232 54.269 52.037 0.001 0.000 0.658 152 A CB -1.222 17.752 19.000 -0.044 0.000 0.831 152 A HN 0.521 nan 8.150 nan 0.000 0.462 153 F N 0.780 120.509 119.950 -0.368 0.000 2.269 153 F HA -0.118 4.410 4.527 0.002 0.000 0.301 153 F C 2.535 178.111 175.800 -0.373 0.000 1.082 153 F CA 1.183 58.827 58.000 -0.593 0.000 1.360 153 F CB -0.396 37.796 39.000 -1.347 0.000 1.041 153 F HN 0.669 nan 8.300 nan 0.000 0.512 154 E N -0.441 119.792 120.200 0.056 0.000 2.250 154 E HA -0.085 4.265 4.350 0.001 0.000 0.192 154 E C 2.138 178.816 176.600 0.129 0.000 0.986 154 E CA 0.778 57.333 56.400 0.258 0.000 0.849 154 E CB -0.655 29.296 29.700 0.417 0.000 0.797 154 E HN 0.337 nan 8.360 nan 0.000 0.482 155 I N 2.644 123.262 120.570 0.079 0.000 2.252 155 I HA -0.097 4.073 4.170 0.001 0.000 0.245 155 I C 1.471 177.600 176.117 0.021 0.000 1.102 155 I CA 0.699 62.027 61.300 0.047 0.000 1.385 155 I CB -0.324 37.696 38.000 0.033 0.000 1.064 155 I HN 0.044 nan 8.210 nan 0.000 0.414 156 A N 0.170 122.991 122.820 0.002 0.000 2.566 156 A HA -0.001 4.319 4.320 0.001 0.000 0.245 156 A C 1.565 179.125 177.584 -0.039 0.000 1.056 156 A CA 0.707 52.721 52.037 -0.037 0.000 0.757 156 A CB 0.236 19.186 19.000 -0.083 0.000 0.979 156 A HN 0.261 nan 8.150 nan 0.000 0.508 157 S N 2.168 117.852 115.700 -0.026 0.000 2.329 157 S HA -0.025 4.446 4.470 0.001 0.000 0.215 157 S C 0.918 175.504 174.600 -0.024 0.000 1.031 157 S CA 0.716 58.909 58.200 -0.011 0.000 0.985 157 S CB -0.273 62.931 63.200 0.006 0.000 0.917 157 S HN 0.853 nan 8.310 nan 0.000 0.441 158 N N 1.119 119.810 118.700 -0.014 0.000 2.405 158 N HA 0.428 5.169 4.740 0.001 0.000 0.299 158 N C -0.891 174.584 175.510 -0.058 0.000 1.075 158 N CA -0.194 52.857 53.050 0.002 0.000 0.884 158 N CB 1.612 40.164 38.487 0.108 0.000 1.194 158 N HN 0.189 nan 8.380 nan 0.000 0.491 159 R N 0.103 120.538 120.500 -0.108 0.000 2.621 159 R HA 0.420 4.761 4.340 0.001 0.000 0.284 159 R C -1.200 175.064 176.300 -0.059 0.000 0.998 159 R CA -0.532 55.372 56.100 -0.326 0.000 0.895 159 R CB 2.000 31.837 30.300 -0.772 0.000 1.195 159 R HN 0.499 nan 8.270 nan 0.000 0.450 160 S N 2.825 118.568 115.700 0.072 0.000 2.538 160 S HA 0.690 5.161 4.470 0.001 0.000 0.288 160 S C -1.821 172.853 174.600 0.125 0.000 1.108 160 S CA -0.484 57.852 58.200 0.228 0.000 0.971 160 S CB 0.902 64.334 63.200 0.386 0.000 1.041 160 S HN 0.423 nan 8.310 nan 0.000 0.483 161 F N 3.525 123.402 119.950 -0.123 0.000 2.585 161 F HA 0.425 4.952 4.527 0.001 0.000 0.319 161 F C -0.939 174.747 175.800 -0.190 0.000 1.165 161 F CA -0.860 57.004 58.000 -0.227 0.000 0.949 161 F CB 1.600 40.582 39.000 -0.030 0.000 1.218 161 F HN 0.543 nan 8.300 nan 0.000 0.453 162 D N 3.477 123.420 120.400 -0.762 0.000 2.317 162 D HA 0.154 4.795 4.640 0.001 0.000 0.234 162 D C 1.200 177.078 176.300 -0.702 0.000 1.112 162 D CA 0.199 53.941 54.000 -0.430 0.000 0.840 162 D CB 1.921 42.653 40.800 -0.114 0.000 1.078 162 D HN 0.737 nan 8.370 nan 0.000 0.486 163 T N 1.385 115.732 114.554 -0.346 0.000 2.708 163 T HA -0.203 4.148 4.350 0.001 0.000 0.266 163 T C 1.148 175.779 174.700 -0.115 0.000 1.037 163 T CA 0.406 62.397 62.100 -0.183 0.000 1.146 163 T CB -0.249 68.665 68.868 0.076 0.000 0.865 163 T HN 0.568 nan 8.240 nan 0.000 0.435 164 N N 1.598 120.266 118.700 -0.054 0.000 2.699 164 N HA -0.130 4.611 4.740 0.001 0.000 0.256 164 N C -0.814 174.735 175.510 0.065 0.000 0.993 164 N CA 0.324 53.371 53.050 -0.004 0.000 0.759 164 N CB -1.552 36.904 38.487 -0.053 0.000 0.906 164 N HN 0.676 nan 8.380 nan 0.000 0.541 165 I N 1.524 122.183 120.570 0.149 0.000 2.517 165 I HA 0.006 4.177 4.170 0.001 0.000 0.285 165 I C 0.841 177.096 176.117 0.231 0.000 1.106 165 I CA 0.126 61.598 61.300 0.286 0.000 1.402 165 I CB 0.446 38.593 38.000 0.245 0.000 1.399 165 I HN -0.159 nan 8.210 nan 0.000 0.535 166 R N 6.392 127.049 120.500 0.262 0.000 2.288 166 R HA 0.242 4.583 4.340 0.001 0.000 0.326 166 R C 0.458 176.927 176.300 0.280 0.000 0.959 166 R CA -0.943 55.270 56.100 0.189 0.000 0.834 166 R CB 1.354 31.703 30.300 0.080 0.000 1.157 166 R HN 0.527 nan 8.270 nan 0.000 0.470 167 L N 2.562 123.921 121.223 0.226 0.000 2.275 167 L HA -0.029 4.311 4.340 0.001 0.000 0.215 167 L C 1.771 178.755 176.870 0.191 0.000 1.119 167 L CA 1.585 56.550 54.840 0.207 0.000 0.790 167 L CB -0.389 41.745 42.059 0.124 0.000 0.919 167 L HN 0.469 nan 8.230 nan 0.000 0.443 168 K N -1.483 119.026 120.400 0.181 0.000 2.288 168 K HA -0.103 4.218 4.320 0.001 0.000 0.201 168 K C 1.673 178.354 176.600 0.136 0.000 1.048 168 K CA 0.549 56.935 56.287 0.166 0.000 0.956 168 K CB 0.138 32.773 32.500 0.224 0.000 0.746 168 K HN 0.118 nan 8.250 nan 0.000 0.461 169 L N -0.548 120.744 121.223 0.115 0.000 2.298 169 L HA 0.066 4.406 4.340 0.001 0.000 0.209 169 L C 0.155 177.092 176.870 0.112 0.000 1.084 169 L CA 0.688 55.511 54.840 -0.027 0.000 0.816 169 L CB -0.040 41.854 42.059 -0.274 0.000 0.967 169 L HN 0.200 nan 8.230 nan 0.000 0.460 170 W N -2.576 118.722 121.300 -0.004 0.000 2.959 170 W HA 0.597 5.258 4.660 0.001 0.000 0.358 170 W C -0.483 176.046 176.519 0.016 0.000 1.228 170 W CA -1.808 55.540 57.345 0.005 0.000 1.183 170 W CB -0.247 29.216 29.460 0.005 0.000 1.467 170 W HN -0.123 nan 8.180 nan 0.000 0.578 171 S N 0.318 116.083 115.700 0.110 0.000 2.616 171 S HA 0.573 5.044 4.470 0.001 0.000 0.277 171 S C 1.082 175.572 174.600 -0.184 0.000 1.234 171 S CA 0.060 58.248 58.200 -0.021 0.000 1.028 171 S CB 1.602 64.798 63.200 -0.006 0.000 0.988 171 S HN 1.392 nan 8.310 nan 0.000 0.522 172 A N 1.533 124.278 122.820 -0.125 0.000 2.042 172 A HA -0.162 4.159 4.320 0.001 0.000 0.222 172 A C 1.823 179.283 177.584 -0.206 0.000 1.167 172 A CA 2.095 54.039 52.037 -0.154 0.000 0.649 172 A CB -0.958 17.999 19.000 -0.071 0.000 0.809 172 A HN 0.929 nan 8.150 nan 0.000 0.457 173 E N -0.844 119.251 120.200 -0.175 0.000 2.190 173 E HA 0.000 4.351 4.350 0.001 0.000 0.191 173 E C 1.929 178.405 176.600 -0.208 0.000 0.978 173 E CA 0.901 57.212 56.400 -0.147 0.000 0.839 173 E CB -0.130 29.519 29.700 -0.085 0.000 0.787 173 E HN 0.756 nan 8.360 nan 0.000 0.473 174 E N 0.765 120.802 120.200 -0.272 0.000 2.028 174 E HA -0.188 4.162 4.350 0.001 0.000 0.191 174 E C 2.024 178.156 176.600 -0.780 0.000 0.988 174 E CA 1.032 57.230 56.400 -0.337 0.000 0.799 174 E CB -0.126 29.464 29.700 -0.184 0.000 0.755 174 E HN 0.252 nan 8.360 nan 0.000 0.447 175 A N 1.721 123.729 122.820 -1.354 0.000 1.870 175 A HA -0.382 3.939 4.320 0.001 0.000 0.219 175 A C 2.073 179.330 177.584 -0.545 0.000 1.224 175 A CA 2.597 53.778 52.037 -1.428 0.000 0.650 175 A CB -0.836 17.619 19.000 -0.908 0.000 0.836 175 A HN 0.243 nan 8.150 nan 0.000 0.454 176 K N -0.567 119.643 120.400 -0.318 0.000 2.020 176 K HA -0.220 4.100 4.320 0.001 0.000 0.212 176 K C 2.240 178.789 176.600 -0.085 0.000 1.050 176 K CA 1.949 58.159 56.287 -0.129 0.000 0.929 176 K CB -0.292 32.151 32.500 -0.094 0.000 0.714 176 K HN 0.451 nan 8.250 nan 0.000 0.443 177 R N 0.179 120.613 120.500 -0.109 0.000 2.080 177 R HA -0.119 4.221 4.340 0.001 0.000 0.236 177 R C 2.455 178.753 176.300 -0.005 0.000 1.137 177 R CA 1.815 57.885 56.100 -0.049 0.000 0.943 177 R CB -0.250 30.023 30.300 -0.045 0.000 0.846 177 R HN 0.355 nan 8.270 nan 0.000 0.431 178 E N 0.420 120.613 120.200 -0.011 0.000 2.107 178 E HA -0.111 4.240 4.350 0.001 0.000 0.191 178 E C 2.110 178.812 176.600 0.170 0.000 0.982 178 E CA 0.883 57.363 56.400 0.133 0.000 0.809 178 E CB -0.030 29.845 29.700 0.292 0.000 0.756 178 E HN 0.370 nan 8.360 nan 0.000 0.459 179 I N 0.640 121.295 120.570 0.140 0.000 2.202 179 I HA -0.272 3.899 4.170 0.001 0.000 0.242 179 I C 2.334 178.498 176.117 0.080 0.000 1.091 179 I CA 0.500 61.899 61.300 0.164 0.000 1.368 179 I CB -0.220 37.939 38.000 0.264 0.000 1.058 179 I HN 0.060 nan 8.210 nan 0.000 0.410 180 L N 0.992 122.264 121.223 0.083 0.000 1.978 180 L HA -0.316 4.025 4.340 0.001 0.000 0.218 180 L C 2.536 179.395 176.870 -0.019 0.000 1.075 180 L CA 1.952 56.816 54.840 0.039 0.000 0.767 180 L CB -0.840 41.239 42.059 0.034 0.000 0.890 180 L HN 0.164 nan 8.230 nan 0.000 0.434 181 K N -0.686 119.730 120.400 0.026 0.000 2.074 181 K HA -0.249 4.072 4.320 0.001 0.000 0.209 181 K C 2.247 178.881 176.600 0.056 0.000 1.048 181 K CA 1.948 58.263 56.287 0.047 0.000 0.926 181 K CB -0.387 32.177 32.500 0.106 0.000 0.713 181 K HN 0.222 nan 8.250 nan 0.000 0.444 182 L N 1.280 122.549 121.223 0.077 0.000 2.012 182 L HA -0.184 4.156 4.340 0.001 0.000 0.210 182 L C 2.071 178.897 176.870 -0.073 0.000 1.073 182 L CA 1.479 56.307 54.840 -0.020 0.000 0.748 182 L CB -0.211 41.738 42.059 -0.184 0.000 0.891 182 L HN 0.213 nan 8.230 nan 0.000 0.431 183 L N -1.147 119.985 121.223 -0.152 0.000 2.376 183 L HA -0.108 4.233 4.340 0.001 0.000 0.219 183 L C 2.386 178.990 176.870 -0.444 0.000 1.133 183 L CA 0.718 55.404 54.840 -0.258 0.000 0.816 183 L CB -0.585 41.349 42.059 -0.208 0.000 0.933 183 L HN 0.334 nan 8.230 nan 0.000 0.449 184 S N 0.001 115.498 115.700 -0.338 0.000 2.349 184 S HA -0.102 4.368 4.470 0.001 0.000 0.216 184 S C 1.162 175.590 174.600 -0.287 0.000 1.033 184 S CA 0.971 58.987 58.200 -0.305 0.000 1.021 184 S CB -0.045 63.046 63.200 -0.182 0.000 0.968 184 S HN 0.400 nan 8.310 nan 0.000 0.426 185 K N 0.920 121.104 120.400 -0.361 0.000 2.476 185 K HA 0.085 4.405 4.320 0.001 0.000 0.263 185 K C -0.094 176.215 176.600 -0.484 0.000 1.086 185 K CA -0.157 55.771 56.287 -0.597 0.000 0.880 185 K CB -0.731 31.104 32.500 -1.107 0.000 1.128 185 K HN 0.351 nan 8.250 nan 0.000 0.497 186 F N -0.215 119.682 119.950 -0.088 0.000 2.009 186 F HA -0.237 4.290 4.527 0.001 0.000 0.205 186 F C 0.607 176.338 175.800 -0.115 0.000 1.016 186 F CA 0.279 58.201 58.000 -0.130 0.000 0.795 186 F CB -1.415 37.485 39.000 -0.166 0.000 1.067 186 F HN 0.639 nan 8.300 nan 0.000 0.755 187 H N 4.397 123.469 119.070 0.003 0.000 2.495 187 H HA 0.824 5.381 4.556 0.001 0.000 0.350 187 H C -0.618 174.677 175.328 -0.056 0.000 1.202 187 H CA -0.834 55.211 56.048 -0.005 0.000 1.322 187 H CB 0.968 30.736 29.762 0.010 0.000 1.544 187 H HN 0.506 nan 8.280 nan 0.000 0.565 188 L N 4.067 124.972 121.223 -0.529 0.000 2.381 188 L HA 0.257 4.597 4.340 0.001 0.000 0.274 188 L C 1.012 177.738 176.870 -0.240 0.000 0.988 188 L CA -0.726 53.942 54.840 -0.287 0.000 0.824 188 L CB 2.051 43.994 42.059 -0.193 0.000 1.263 188 L HN 0.743 nan 8.230 nan 0.000 0.410 189 K N 2.731 123.042 120.400 -0.149 0.000 2.148 189 K HA 0.083 4.404 4.320 0.001 0.000 0.204 189 K C -0.334 175.928 176.600 -0.564 0.000 1.050 189 K CA 1.300 57.383 56.287 -0.341 0.000 0.942 189 K CB 0.280 32.541 32.500 -0.398 0.000 0.724 189 K HN 0.402 nan 8.250 nan 0.000 0.446 190 F N 1.032 120.966 119.950 -0.027 0.000 2.562 190 F HA 0.342 4.869 4.527 0.001 0.000 0.319 190 F C -0.795 175.015 175.800 0.017 0.000 1.154 190 F CA -1.149 56.860 58.000 0.014 0.000 0.931 190 F CB 1.865 40.907 39.000 0.070 0.000 1.198 190 F HN -0.199 nan 8.300 nan 0.000 0.444 191 L N 6.120 127.454 121.223 0.185 0.000 2.356 191 L HA 0.667 5.008 4.340 0.001 0.000 0.277 191 L C -1.389 175.518 176.870 0.062 0.000 0.996 191 L CA -0.483 54.403 54.840 0.077 0.000 0.822 191 L CB 1.598 43.609 42.059 -0.081 0.000 1.256 191 L HN 0.615 nan 8.230 nan 0.000 0.413 192 I N 4.597 125.199 120.570 0.054 0.000 2.406 192 I HA 0.581 4.751 4.170 0.001 0.000 0.290 192 I C 0.067 176.180 176.117 -0.006 0.000 0.999 192 I CA -0.142 61.187 61.300 0.049 0.000 1.124 192 I CB 2.136 40.224 38.000 0.146 0.000 1.289 192 I HN 0.631 nan 8.210 nan 0.000 0.441 193 T N 3.411 117.965 114.554 0.001 0.000 2.658 193 T HA 0.414 4.765 4.350 0.001 0.000 0.306 193 T C -2.302 172.429 174.700 0.052 0.000 1.544 193 T CA -0.509 61.597 62.100 0.010 0.000 0.991 193 T CB 1.622 70.465 68.868 -0.040 0.000 1.774 193 T HN 0.857 nan 8.240 nan 0.000 0.479 194 D N -1.334 119.112 120.400 0.078 0.000 2.583 194 D HA 0.475 5.115 4.640 0.001 0.000 0.248 194 D C 0.930 177.293 176.300 0.105 0.000 1.209 194 D CA -0.334 53.719 54.000 0.089 0.000 0.848 194 D CB 0.544 41.388 40.800 0.073 0.000 1.431 194 D HN 0.335 nan 8.370 nan 0.000 0.436 195 T N -0.295 114.317 114.554 0.096 0.000 2.668 195 T HA -0.221 4.130 4.350 0.001 0.000 0.265 195 T C 0.798 175.544 174.700 0.077 0.000 1.041 195 T CA 2.290 64.440 62.100 0.084 0.000 1.160 195 T CB -0.470 68.440 68.868 0.069 0.000 0.857 195 T HN 0.487 nan 8.240 nan 0.000 0.455 196 D N 0.139 120.583 120.400 0.073 0.000 2.162 196 D HA -0.003 4.637 4.640 0.001 0.000 0.205 196 D C 2.051 178.395 176.300 0.075 0.000 0.964 196 D CA 0.608 54.647 54.000 0.064 0.000 0.847 196 D CB -0.433 40.401 40.800 0.058 0.000 0.988 196 D HN 0.249 nan 8.370 nan 0.000 0.480 197 D N -0.230 120.225 120.400 0.093 0.000 2.182 197 D HA -0.079 4.561 4.640 0.001 0.000 0.201 197 D C 1.945 178.332 176.300 0.146 0.000 0.986 197 D CA 0.690 54.758 54.000 0.114 0.000 0.847 197 D CB -0.094 40.779 40.800 0.120 0.000 0.942 197 D HN -0.017 nan 8.370 nan 0.000 0.467 198 S N -0.320 115.474 115.700 0.156 0.000 2.371 198 S HA -0.106 4.365 4.470 0.001 0.000 0.224 198 S C 1.755 176.402 174.600 0.078 0.000 1.029 198 S CA 0.709 59.016 58.200 0.177 0.000 0.978 198 S CB 0.161 63.462 63.200 0.168 0.000 0.833 198 S HN 0.219 nan 8.310 nan 0.000 0.466 199 K N 0.892 121.324 120.400 0.053 0.000 1.991 199 K HA -0.108 4.213 4.320 0.001 0.000 0.212 199 K C 1.965 178.575 176.600 0.017 0.000 1.049 199 K CA 1.635 57.935 56.287 0.022 0.000 0.932 199 K CB -0.418 32.094 32.500 0.020 0.000 0.717 199 K HN 0.243 nan 8.250 nan 0.000 0.441 200 I N 1.132 121.718 120.570 0.027 0.000 2.185 200 I HA -0.351 3.820 4.170 0.001 0.000 0.246 200 I C 2.235 178.354 176.117 0.005 0.000 1.088 200 I CA 1.514 62.818 61.300 0.008 0.000 1.347 200 I CB -0.180 37.826 38.000 0.009 0.000 1.041 200 I HN 0.253 nan 8.210 nan 0.000 0.415 201 I N -0.848 119.752 120.570 0.050 0.000 2.235 201 I HA -0.212 3.959 4.170 0.001 0.000 0.241 201 I C 2.111 178.229 176.117 0.002 0.000 1.085 201 I CA 1.345 62.685 61.300 0.066 0.000 1.378 201 I CB -0.042 38.091 38.000 0.223 0.000 1.076 201 I HN 0.131 nan 8.210 nan 0.000 0.415 202 L N -1.217 119.983 121.223 -0.038 0.000 2.526 202 L HA 0.344 4.685 4.340 0.001 0.000 0.210 202 L C 1.441 178.264 176.870 -0.078 0.000 1.048 202 L CA 0.775 55.548 54.840 -0.111 0.000 0.852 202 L CB 0.355 42.266 42.059 -0.247 0.000 1.128 202 L HN 0.403 nan 8.230 nan 0.000 0.482 203 G N 0.404 109.172 108.800 -0.053 0.000 2.154 203 G HA2 -0.189 3.771 3.960 0.001 0.000 0.186 203 G HA3 -0.189 3.771 3.960 0.001 0.000 0.186 203 G C -0.179 174.695 174.900 -0.042 0.000 1.000 203 G CA -0.260 44.816 45.100 -0.040 0.000 0.664 203 G HN 0.195 nan 8.290 nan 0.000 0.513 204 E N 0.943 121.111 120.200 -0.053 0.000 2.185 204 E HA 0.670 5.021 4.350 0.001 0.000 0.261 204 E C 0.819 177.407 176.600 -0.019 0.000 0.879 204 E CA -0.113 56.257 56.400 -0.050 0.000 0.756 204 E CB 1.244 30.891 29.700 -0.088 0.000 1.152 204 E HN 0.389 nan 8.360 nan 0.000 0.416 205 S N 2.154 117.851 115.700 -0.005 0.000 2.578 205 S HA 0.141 4.612 4.470 0.001 0.000 0.231 205 S C 0.222 174.834 174.600 0.019 0.000 0.994 205 S CA -0.549 57.661 58.200 0.016 0.000 0.956 205 S CB 0.035 63.245 63.200 0.017 0.000 0.870 205 S HN 0.369 nan 8.310 nan 0.000 0.494 206 D N 2.728 123.132 120.400 0.007 0.000 2.312 206 D HA 0.363 5.004 4.640 0.001 0.000 0.252 206 D C -1.499 174.818 176.300 0.028 0.000 1.150 206 D CA -2.014 51.995 54.000 0.016 0.000 0.870 206 D CB 1.453 42.256 40.800 0.005 0.000 1.153 206 D HN -0.040 nan 8.370 nan 0.000 0.457 207 P HA -0.183 nan 4.420 nan 0.000 0.214 207 P C 0.661 177.987 177.300 0.043 0.000 1.169 207 P CA 1.265 64.431 63.100 0.110 0.000 0.908 207 P CB 0.171 31.991 31.700 0.201 0.000 0.791 208 D N -0.217 120.246 120.400 0.105 0.000 2.092 208 D HA -0.176 4.464 4.640 0.001 0.000 0.193 208 D C 1.765 178.018 176.300 -0.077 0.000 0.994 208 D CA 1.309 55.335 54.000 0.043 0.000 0.828 208 D CB -0.631 40.250 40.800 0.135 0.000 0.963 208 D HN 0.301 nan 8.370 nan 0.000 0.450 209 K N 0.767 121.139 120.400 -0.047 0.000 2.057 209 K HA -0.052 4.269 4.320 0.001 0.000 0.207 209 K C 2.218 178.744 176.600 -0.124 0.000 1.049 209 K CA 1.154 57.396 56.287 -0.075 0.000 0.931 209 K CB -0.117 32.349 32.500 -0.056 0.000 0.714 209 K HN 0.057 nan 8.250 nan 0.000 0.440 210 A N 1.603 124.356 122.820 -0.112 0.000 1.930 210 A HA -0.050 4.271 4.320 0.001 0.000 0.217 210 A C 2.394 179.916 177.584 -0.103 0.000 1.175 210 A CA 1.593 53.549 52.037 -0.135 0.000 0.627 210 A CB -0.564 18.429 19.000 -0.011 0.000 0.815 210 A HN 0.316 nan 8.150 nan 0.000 0.443 211 A N -0.157 122.549 122.820 -0.189 0.000 1.865 211 A HA -0.200 4.121 4.320 0.001 0.000 0.217 211 A C 2.190 179.653 177.584 -0.201 0.000 1.191 211 A CA 1.938 53.764 52.037 -0.352 0.000 0.623 211 A CB -0.513 17.786 19.000 -1.169 0.000 0.826 211 A HN 0.424 nan 8.150 nan 0.000 0.444 212 K N -0.567 119.720 120.400 -0.188 0.000 2.032 212 K HA -0.136 4.185 4.320 0.001 0.000 0.209 212 K C 2.302 178.813 176.600 -0.150 0.000 1.048 212 K CA 1.312 57.525 56.287 -0.123 0.000 0.927 212 K CB -0.383 32.064 32.500 -0.089 0.000 0.712 212 K HN 0.416 nan 8.250 nan 0.000 0.441 213 A N 0.320 123.018 122.820 -0.203 0.000 1.908 213 A HA -0.145 4.176 4.320 0.001 0.000 0.218 213 A C 1.995 179.366 177.584 -0.355 0.000 1.181 213 A CA 1.312 53.173 52.037 -0.294 0.000 0.627 213 A CB -0.754 18.034 19.000 -0.354 0.000 0.818 213 A HN 0.341 nan 8.150 nan 0.000 0.445 214 F N 0.676 120.505 119.950 -0.202 0.000 2.456 214 F HA -0.105 4.423 4.527 0.001 0.000 0.298 214 F C 2.702 178.370 175.800 -0.220 0.000 1.104 214 F CA 0.808 58.694 58.000 -0.190 0.000 1.435 214 F CB 0.118 39.070 39.000 -0.079 0.000 1.078 214 F HN 0.374 nan 8.300 nan 0.000 0.546 215 S N -1.004 114.687 115.700 -0.016 0.000 2.507 215 S HA -0.169 4.302 4.470 0.001 0.000 0.235 215 S C 1.416 175.986 174.600 -0.051 0.000 0.988 215 S CA 1.186 59.377 58.200 -0.015 0.000 0.944 215 S CB -0.412 62.782 63.200 -0.009 0.000 0.762 215 S HN 0.270 nan 8.310 nan 0.000 0.526 216 D N 1.207 121.486 120.400 -0.202 0.000 2.097 216 D HA -0.056 4.585 4.640 0.001 0.000 0.195 216 D C 1.095 177.376 176.300 -0.032 0.000 0.989 216 D CA 1.349 55.206 54.000 -0.239 0.000 0.827 216 D CB -0.232 40.212 40.800 -0.593 0.000 0.966 216 D HN 0.737 nan 8.370 nan 0.000 0.456 217 Y N -1.003 119.339 120.300 0.070 0.000 2.457 217 Y HA 0.541 5.091 4.550 0.001 0.000 0.263 217 Y C 0.290 175.941 175.900 -0.415 0.000 1.164 217 Y CA -0.607 57.454 58.100 -0.065 0.000 1.274 217 Y CB 0.652 39.124 38.460 0.021 0.000 1.097 217 Y HN -0.107 nan 8.280 nan 0.000 0.523 218 A N 0.224 122.950 122.820 -0.156 0.000 2.459 218 A HA 0.281 4.602 4.320 0.001 0.000 0.296 218 A C 0.363 177.914 177.584 -0.054 0.000 1.039 218 A CA -0.642 51.271 52.037 -0.207 0.000 0.698 218 A CB 1.307 20.254 19.000 -0.087 0.000 1.261 218 A HN 0.203 nan 8.150 nan 0.000 0.405 219 E N 1.162 121.336 120.200 -0.044 0.000 2.017 219 E HA -0.107 4.244 4.350 0.001 0.000 0.193 219 E C -0.231 176.378 176.600 0.016 0.000 0.997 219 E CA 1.390 57.796 56.400 0.010 0.000 0.804 219 E CB 0.057 29.721 29.700 -0.059 0.000 0.757 219 E HN 0.685 nan 8.360 nan 0.000 0.448 220 I N 1.043 121.578 120.570 -0.059 0.000 2.418 220 I HA 0.253 4.424 4.170 0.001 0.000 0.287 220 I C -0.867 175.350 176.117 0.168 0.000 1.008 220 I CA -0.453 60.897 61.300 0.083 0.000 1.104 220 I CB 1.720 39.727 38.000 0.011 0.000 1.264 220 I HN -0.060 nan 8.210 nan 0.000 0.438 221 I N 7.031 127.733 120.570 0.219 0.000 2.436 221 I HA 0.373 4.543 4.170 0.001 0.000 0.289 221 I C -0.574 175.666 176.117 0.206 0.000 1.010 221 I CA -0.604 60.801 61.300 0.174 0.000 1.098 221 I CB 1.901 39.972 38.000 0.118 0.000 1.266 221 I HN 0.114 nan 8.210 nan 0.000 0.434 222 V N 6.265 126.230 119.914 0.085 0.000 2.370 222 V HA 0.443 4.563 4.120 0.001 0.000 0.283 222 V C 0.107 176.244 176.094 0.072 0.000 1.023 222 V CA -0.613 61.695 62.300 0.013 0.000 0.857 222 V CB 1.430 33.133 31.823 -0.201 0.000 0.985 222 V HN 0.548 nan 8.190 nan 0.000 0.443 223 M N 4.578 124.265 119.600 0.145 0.000 2.069 223 M HA 0.367 4.847 4.480 0.001 0.000 0.349 223 M C 0.027 176.380 176.300 0.090 0.000 1.194 223 M CA -0.365 55.021 55.300 0.144 0.000 1.081 223 M CB 0.671 33.418 32.600 0.246 0.000 1.500 223 M HN 0.556 nan 8.290 nan 0.000 0.438 224 K N 2.680 123.115 120.400 0.058 0.000 2.416 224 K HA 0.093 4.413 4.320 0.001 0.000 0.283 224 K C 0.513 177.153 176.600 0.066 0.000 1.037 224 K CA -0.249 56.064 56.287 0.044 0.000 0.995 224 K CB 0.941 33.462 32.500 0.035 0.000 0.938 224 K HN 0.396 nan 8.250 nan 0.000 0.475 225 L N 2.854 124.118 121.223 0.068 0.000 2.640 225 L HA 0.140 4.481 4.340 0.001 0.000 0.230 225 L C 1.231 178.141 176.870 0.067 0.000 1.123 225 L CA 1.002 55.892 54.840 0.084 0.000 0.900 225 L CB -0.766 41.367 42.059 0.124 0.000 1.146 225 L HN 1.093 nan 8.230 nan 0.000 0.484 226 G N 0.746 109.577 108.800 0.052 0.000 2.561 226 G HA2 -0.347 3.614 3.960 0.001 0.000 0.289 226 G HA3 -0.347 3.614 3.960 0.001 0.000 0.289 226 G C -1.056 173.874 174.900 0.050 0.000 1.169 226 G CA 0.225 45.353 45.100 0.047 0.000 0.980 226 G HN 0.206 nan 8.290 nan 0.000 0.550 227 P HA -0.054 nan 4.420 nan 0.000 0.216 227 P C 1.502 178.839 177.300 0.061 0.000 1.153 227 P CA 1.965 65.097 63.100 0.053 0.000 0.858 227 P CB -0.117 31.610 31.700 0.045 0.000 0.789 228 K N -0.673 119.773 120.400 0.077 0.000 2.504 228 K HA 0.145 4.466 4.320 0.001 0.000 0.195 228 K C 1.490 178.156 176.600 0.109 0.000 1.036 228 K CA 0.932 57.290 56.287 0.119 0.000 0.984 228 K CB -0.272 32.320 32.500 0.153 0.000 0.788 228 K HN 0.344 nan 8.250 nan 0.000 0.488 229 G N -0.003 108.826 108.800 0.048 0.000 2.456 229 G HA2 0.092 4.052 3.960 0.001 0.000 0.204 229 G HA3 0.092 4.052 3.960 0.001 0.000 0.204 229 G C -1.292 173.596 174.900 -0.020 0.000 1.193 229 G CA -0.275 44.801 45.100 -0.041 0.000 1.220 229 G HN 0.459 nan 8.290 nan 0.000 0.565 230 A N -1.103 121.662 122.820 -0.092 0.000 2.593 230 A HA 0.900 5.221 4.320 0.001 0.000 0.290 230 A C -1.110 176.450 177.584 -0.040 0.000 1.126 230 A CA -0.161 51.858 52.037 -0.029 0.000 0.695 230 A CB 1.256 20.225 19.000 -0.051 0.000 1.290 230 A HN 1.540 nan 8.150 nan 0.000 0.414 231 I N -0.079 120.514 120.570 0.038 0.000 2.730 231 I HA 0.663 4.834 4.170 0.001 0.000 0.298 231 I C -0.731 175.392 176.117 0.011 0.000 1.089 231 I CA -1.128 60.174 61.300 0.002 0.000 1.041 231 I CB 2.099 40.132 38.000 0.054 0.000 1.235 231 I HN 0.465 nan 8.210 nan 0.000 0.423 232 V N 6.056 125.945 119.914 -0.041 0.000 2.604 232 V HA 0.566 4.687 4.120 0.001 0.000 0.305 232 V C -1.740 174.397 176.094 0.073 0.000 1.043 232 V CA -0.389 61.978 62.300 0.111 0.000 0.888 232 V CB 1.827 33.775 31.823 0.209 0.000 0.995 232 V HN 0.591 nan 8.190 nan 0.000 0.429 233 Y N 7.589 128.063 120.300 0.290 0.000 2.326 233 Y HA 0.719 5.270 4.550 0.001 0.000 0.329 233 Y C -0.638 175.465 175.900 0.339 0.000 0.973 233 Y CA -0.721 57.539 58.100 0.266 0.000 1.162 233 Y CB 1.736 40.287 38.460 0.151 0.000 1.147 233 Y HN 0.767 nan 8.280 nan 0.000 0.456 234 Y N -1.136 119.294 120.300 0.217 0.000 2.479 234 Y HA 0.553 5.103 4.550 0.000 0.000 0.338 234 Y C -0.519 175.453 175.900 0.120 0.000 1.055 234 Y CA -2.977 55.216 58.100 0.154 0.000 1.023 234 Y CB 1.250 39.799 38.460 0.149 0.000 1.287 234 Y HN 0.646 nan 8.280 nan 0.000 0.447 235 D N 2.339 122.787 120.400 0.079 0.000 2.708 235 D HA -0.048 4.593 4.640 0.001 0.000 0.236 235 D C 1.246 177.490 176.300 -0.093 0.000 1.146 235 D CA 1.945 55.942 54.000 -0.006 0.000 0.662 235 D CB -1.065 39.742 40.800 0.013 0.000 1.059 235 D HN 1.603 nan 8.370 nan 0.000 0.428 236 G N -0.815 107.961 108.800 -0.041 0.000 2.212 236 G HA2 -0.419 3.541 3.960 0.001 0.000 0.267 236 G HA3 -0.419 3.541 3.960 0.001 0.000 0.267 236 G C 0.407 175.253 174.900 -0.090 0.000 1.002 236 G CA 0.844 45.925 45.100 -0.032 0.000 0.729 236 G HN 0.493 nan 8.290 nan 0.000 0.517 237 K N -0.210 120.045 120.400 -0.242 0.000 2.139 237 K HA 0.607 4.928 4.320 0.001 0.000 0.243 237 K C -0.111 176.382 176.600 -0.179 0.000 0.983 237 K CA -0.704 55.400 56.287 -0.305 0.000 0.890 237 K CB 1.325 33.420 32.500 -0.675 0.000 1.090 237 K HN 0.152 nan 8.250 nan 0.000 0.445 238 K N 2.312 122.654 120.400 -0.097 0.000 2.535 238 K HA 0.218 4.538 4.320 0.001 0.000 0.250 238 K C -2.129 174.494 176.600 0.038 0.000 0.948 238 K CA -0.609 55.587 56.287 -0.152 0.000 0.796 238 K CB 1.242 33.652 32.500 -0.150 0.000 1.216 238 K HN 0.537 nan 8.250 nan 0.000 0.432 239 Y N 4.063 124.295 120.300 -0.113 0.000 2.386 239 Y HA 0.342 4.893 4.550 0.002 0.000 0.334 239 Y C -2.110 173.812 175.900 0.037 0.000 1.002 239 Y CA -0.981 57.135 58.100 0.027 0.000 1.068 239 Y CB 1.316 39.855 38.460 0.133 0.000 1.203 239 Y HN 0.585 nan 8.280 nan 0.000 0.443 240 Y N 5.386 125.281 120.300 -0.675 0.000 2.328 240 Y HA 0.599 5.150 4.550 0.001 0.000 0.337 240 Y C -0.968 174.492 175.900 -0.734 0.000 0.966 240 Y CA -0.482 57.306 58.100 -0.521 0.000 1.136 240 Y CB 1.367 39.667 38.460 -0.268 0.000 1.170 240 Y HN 0.570 nan 8.280 nan 0.000 0.470 241 S N 5.342 120.399 115.700 -1.071 0.000 2.474 241 S HA 0.498 4.969 4.470 0.001 0.000 0.321 241 S C -0.631 173.405 174.600 -0.939 0.000 1.080 241 S CA -0.582 57.111 58.200 -0.844 0.000 1.106 241 S CB 0.123 63.131 63.200 -0.320 0.000 0.984 241 S HN 0.865 nan 8.310 nan 0.000 0.464 242 S N 4.067 119.239 115.700 -0.881 0.000 2.585 242 S HA 0.626 5.097 4.470 0.001 0.000 0.273 242 S C 0.839 175.243 174.600 -0.327 0.000 1.339 242 S CA -0.371 57.486 58.200 -0.572 0.000 1.028 242 S CB 0.660 63.718 63.200 -0.237 0.000 0.906 242 S HN 0.968 nan 8.310 nan 0.000 0.528 243 G N -0.026 108.674 108.800 -0.167 0.000 2.563 243 G HA2 0.504 4.464 3.960 0.001 0.000 0.283 243 G HA3 0.504 4.464 3.960 0.001 0.000 0.283 243 G C -1.305 173.528 174.900 -0.110 0.000 1.309 243 G CA -0.839 44.241 45.100 -0.034 0.000 1.022 243 G HN 0.699 nan 8.290 nan 0.000 0.501 244 Y N -1.341 118.991 120.300 0.053 0.000 2.429 244 Y HA 0.391 4.942 4.550 0.001 0.000 0.342 244 Y C 0.398 176.336 175.900 0.065 0.000 1.004 244 Y CA -0.727 57.426 58.100 0.087 0.000 1.075 244 Y CB 2.234 40.803 38.460 0.182 0.000 1.214 244 Y HN 0.352 nan 8.280 nan 0.000 0.455 245 Q N 2.297 122.204 119.800 0.178 0.000 2.307 245 Q HA 0.489 4.830 4.340 0.001 0.000 0.261 245 Q C -1.488 174.590 176.000 0.130 0.000 1.051 245 Q CA -0.015 55.858 55.803 0.116 0.000 0.911 245 Q CB 0.792 29.571 28.738 0.068 0.000 1.227 245 Q HN 0.560 nan 8.270 nan 0.000 0.418 246 V N 6.392 126.371 119.914 0.108 0.000 2.932 246 V HA 0.572 4.693 4.120 0.001 0.000 0.307 246 V C -2.399 173.731 176.094 0.060 0.000 1.147 246 V CA -1.892 60.463 62.300 0.093 0.000 0.951 246 V CB 2.459 34.356 31.823 0.124 0.000 1.031 246 V HN 0.839 nan 8.190 nan 0.000 0.426 247 P HA 0.210 nan 4.420 nan 0.000 0.268 247 P C -0.826 176.497 177.300 0.039 0.000 1.204 247 P CA 0.129 63.249 63.100 0.033 0.000 0.768 247 P CB 0.827 32.546 31.700 0.032 0.000 0.842 248 V N 3.130 123.059 119.914 0.025 0.000 2.383 248 V HA 0.110 4.231 4.120 0.001 0.000 0.275 248 V C 1.381 177.556 176.094 0.135 0.000 1.036 248 V CA 0.085 62.413 62.300 0.047 0.000 0.889 248 V CB 0.944 32.767 31.823 -0.000 0.000 0.985 248 V HN 0.615 nan 8.190 nan 0.000 0.459 249 E N 3.248 123.542 120.200 0.157 0.000 2.192 249 E HA 0.110 4.461 4.350 0.001 0.000 0.196 249 E C 0.039 176.744 176.600 0.175 0.000 0.922 249 E CA 0.523 57.035 56.400 0.186 0.000 0.924 249 E CB 0.448 30.197 29.700 0.081 0.000 0.911 249 E HN 0.699 nan 8.360 nan 0.000 0.478 250 D N -0.559 119.905 120.400 0.105 0.000 2.602 250 D HA 0.127 4.768 4.640 0.001 0.000 0.245 250 D C -0.098 176.243 176.300 0.068 0.000 1.325 250 D CA -0.276 53.770 54.000 0.076 0.000 0.952 250 D CB 1.906 42.709 40.800 0.005 0.000 1.317 250 D HN 0.011 nan 8.370 nan 0.000 0.577 251 V N 2.887 122.857 119.914 0.093 0.000 2.970 251 V HA -0.020 4.101 4.120 0.001 0.000 0.260 251 V C 1.281 177.405 176.094 0.050 0.000 1.100 251 V CA 1.676 64.018 62.300 0.069 0.000 1.122 251 V CB -0.094 31.779 31.823 0.082 0.000 0.721 251 V HN 0.716 nan 8.190 nan 0.000 0.483 252 T N -1.232 113.357 114.554 0.058 0.000 2.918 252 T HA 0.437 4.787 4.350 0.001 0.000 0.302 252 T C 1.229 175.948 174.700 0.031 0.000 1.045 252 T CA 0.711 62.849 62.100 0.062 0.000 1.114 252 T CB 1.140 70.079 68.868 0.117 0.000 0.965 252 T HN 0.934 nan 8.240 nan 0.000 0.540 253 G N 2.432 111.247 108.800 0.025 0.000 2.299 253 G HA2 -0.273 3.688 3.960 0.001 0.000 0.237 253 G HA3 -0.273 3.688 3.960 0.001 0.000 0.237 253 G C 1.299 176.175 174.900 -0.040 0.000 1.027 253 G CA 0.650 45.743 45.100 -0.011 0.000 0.619 253 G HN 1.473 nan 8.290 nan 0.000 0.513 254 A N 0.597 123.402 122.820 -0.025 0.000 1.968 254 A HA 0.425 4.746 4.320 0.001 0.000 0.217 254 A C 2.692 180.241 177.584 -0.059 0.000 1.169 254 A CA 2.129 54.142 52.037 -0.039 0.000 0.638 254 A CB -0.842 18.149 19.000 -0.015 0.000 0.812 254 A HN 1.611 nan 8.150 nan 0.000 0.446 255 G N -0.191 108.580 108.800 -0.048 0.000 2.403 255 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 255 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 255 G C 1.096 175.901 174.900 -0.158 0.000 1.154 255 G CA 1.062 46.127 45.100 -0.058 0.000 0.784 255 G HN 0.436 nan 8.290 nan 0.000 0.538 256 D N 1.351 121.621 120.400 -0.216 0.000 2.097 256 D HA -0.088 4.553 4.640 0.001 0.000 0.195 256 D C 2.864 178.870 176.300 -0.490 0.000 0.989 256 D CA 1.298 54.995 54.000 -0.506 0.000 0.827 256 D CB -0.570 40.056 40.800 -0.290 0.000 0.966 256 D HN 0.275 nan 8.370 nan 0.000 0.456 257 A N 1.351 124.022 122.820 -0.249 0.000 1.927 257 A HA -0.199 4.121 4.320 0.001 0.000 0.220 257 A C 2.091 179.569 177.584 -0.177 0.000 1.185 257 A CA 1.182 53.109 52.037 -0.183 0.000 0.639 257 A CB -0.725 18.205 19.000 -0.117 0.000 0.820 257 A HN 0.223 nan 8.150 nan 0.000 0.451 258 L N -0.104 121.024 121.223 -0.159 0.000 1.961 258 L HA -0.077 4.264 4.340 0.001 0.000 0.210 258 L C 2.458 179.290 176.870 -0.063 0.000 1.072 258 L CA 2.711 57.497 54.840 -0.090 0.000 0.749 258 L CB -1.787 40.231 42.059 -0.069 0.000 0.889 258 L HN 0.343 nan 8.230 nan 0.000 0.432 259 G N -1.269 107.439 108.800 -0.153 0.000 2.402 259 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 259 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 259 G C 1.520 176.507 174.900 0.145 0.000 1.162 259 G CA 0.644 45.775 45.100 0.052 0.000 0.777 259 G HN 0.604 nan 8.290 nan 0.000 0.539 260 G N 0.201 108.829 108.800 -0.287 0.000 2.440 260 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 260 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 260 G C 1.829 176.777 174.900 0.079 0.000 1.154 260 G CA 1.742 46.871 45.100 0.049 0.000 0.767 260 G HN 0.374 nan 8.290 nan 0.000 0.552 261 T N 0.385 114.928 114.554 -0.017 0.000 2.746 261 T HA -0.085 4.266 4.350 0.001 0.000 0.267 261 T C 1.897 176.574 174.700 -0.039 0.000 1.039 261 T CA 1.122 63.196 62.100 -0.043 0.000 1.142 261 T CB -0.239 68.606 68.868 -0.038 0.000 0.866 261 T HN 0.266 nan 8.240 nan 0.000 0.444 262 F N 1.615 121.514 119.950 -0.084 0.000 2.084 262 F HA 0.039 4.567 4.527 0.002 0.000 0.296 262 F C 1.963 177.700 175.800 -0.104 0.000 1.111 262 F CA 1.052 59.007 58.000 -0.075 0.000 1.224 262 F CB -0.438 38.544 39.000 -0.030 0.000 0.991 262 F HN 0.013 nan 8.300 nan 0.000 0.471 263 L N -0.618 120.644 121.223 0.064 0.000 2.043 263 L HA -0.295 4.046 4.340 0.001 0.000 0.212 263 L C 2.713 179.577 176.870 -0.009 0.000 1.075 263 L CA 1.822 56.638 54.840 -0.040 0.000 0.752 263 L CB -1.091 41.102 42.059 0.224 0.000 0.891 263 L HN 0.258 nan 8.230 nan 0.000 0.432 264 S N -0.384 115.138 115.700 -0.296 0.000 2.387 264 S HA -0.047 4.424 4.470 0.001 0.000 0.226 264 S C 1.952 176.267 174.600 -0.474 0.000 1.026 264 S CA 0.688 58.409 58.200 -0.799 0.000 0.972 264 S CB 0.004 62.611 63.200 -0.989 0.000 0.814 264 S HN 0.278 nan 8.310 nan 0.000 0.477 265 L N -0.082 120.848 121.223 -0.488 0.000 2.109 265 L HA -0.029 4.312 4.340 0.001 0.000 0.207 265 L C 2.228 178.809 176.870 -0.482 0.000 1.086 265 L CA 1.483 55.914 54.840 -0.680 0.000 0.760 265 L CB -0.664 40.880 42.059 -0.859 0.000 0.910 265 L HN 0.441 nan 8.230 nan 0.000 0.437 266 Y N 0.260 120.222 120.300 -0.564 0.000 2.062 266 Y HA -0.396 4.155 4.550 0.002 0.000 0.276 266 Y C 2.249 177.941 175.900 -0.347 0.000 1.189 266 Y CA 2.070 59.891 58.100 -0.465 0.000 1.130 266 Y CB -0.477 37.671 38.460 -0.520 0.000 0.959 266 Y HN 0.081 nan 8.280 nan 0.000 0.499 267 Y N 0.180 120.404 120.300 -0.127 0.000 2.680 267 Y HA -0.083 4.467 4.550 -0.000 0.000 0.303 267 Y C 1.973 177.761 175.900 -0.188 0.000 1.166 267 Y CA 0.794 58.810 58.100 -0.140 0.000 1.344 267 Y CB -0.150 38.322 38.460 0.019 0.000 1.002 267 Y HN 0.063 nan 8.280 nan 0.000 0.537 268 K N -0.884 119.444 120.400 -0.120 0.000 2.356 268 K HA 0.248 4.569 4.320 0.001 0.000 0.195 268 K C 1.349 177.958 176.600 0.015 0.000 1.037 268 K CA 0.872 57.117 56.287 -0.069 0.000 1.014 268 K CB 0.393 32.793 32.500 -0.167 0.000 0.815 268 K HN 0.301 nan 8.250 nan 0.000 0.507 269 G N 0.696 109.470 108.800 -0.043 0.000 2.151 269 G HA2 -0.174 3.786 3.960 0.001 0.000 0.140 269 G HA3 -0.174 3.786 3.960 0.001 0.000 0.140 269 G C -0.207 174.663 174.900 -0.050 0.000 1.020 269 G CA -0.665 44.389 45.100 -0.076 0.000 0.688 269 G HN 0.149 nan 8.290 nan 0.000 0.500 270 F N 2.077 121.847 119.950 -0.301 0.000 2.385 270 F HA 0.453 4.980 4.527 0.001 0.000 0.336 270 F C 1.104 176.746 175.800 -0.263 0.000 1.100 270 F CA -0.936 56.890 58.000 -0.289 0.000 1.116 270 F CB 0.798 39.586 39.000 -0.354 0.000 1.166 270 F HN -0.005 nan 8.300 nan 0.000 0.511 271 E N 3.198 123.303 120.200 -0.159 0.000 2.467 271 E HA -0.110 4.241 4.350 0.001 0.000 0.264 271 E C 0.826 177.367 176.600 -0.099 0.000 1.020 271 E CA -0.051 56.268 56.400 -0.136 0.000 0.945 271 E CB 0.449 30.053 29.700 -0.159 0.000 0.942 271 E HN 0.661 nan 8.360 nan 0.000 0.449 272 M N 1.972 121.472 119.600 -0.166 0.000 2.149 272 M HA -0.193 4.287 4.480 0.001 0.000 0.261 272 M C 1.825 178.156 176.300 0.051 0.000 1.064 272 M CA 1.663 56.867 55.300 -0.159 0.000 1.102 272 M CB -0.357 31.826 32.600 -0.696 0.000 1.369 272 M HN 0.511 nan 8.290 nan 0.000 0.408 273 E N -1.244 118.913 120.200 -0.071 0.000 2.051 273 E HA -0.181 4.170 4.350 0.001 0.000 0.189 273 E C 2.019 178.667 176.600 0.079 0.000 0.979 273 E CA 0.897 57.208 56.400 -0.149 0.000 0.803 273 E CB -0.628 28.544 29.700 -0.880 0.000 0.761 273 E HN 0.451 nan 8.360 nan 0.000 0.451 274 K N 0.818 121.226 120.400 0.014 0.000 2.147 274 K HA -0.064 4.257 4.320 0.001 0.000 0.205 274 K C 2.206 178.908 176.600 0.171 0.000 1.049 274 K CA 1.127 57.467 56.287 0.088 0.000 0.936 274 K CB -0.138 32.291 32.500 -0.118 0.000 0.722 274 K HN 0.164 nan 8.250 nan 0.000 0.446 275 A N 0.816 123.724 122.820 0.146 0.000 1.969 275 A HA -0.125 4.196 4.320 0.001 0.000 0.218 275 A C 1.999 179.783 177.584 0.333 0.000 1.169 275 A CA 0.985 53.046 52.037 0.040 0.000 0.635 275 A CB -0.321 18.482 19.000 -0.330 0.000 0.810 275 A HN 0.272 nan 8.150 nan 0.000 0.445 276 L N -0.439 121.095 121.223 0.517 0.000 2.023 276 L HA -0.117 4.224 4.340 0.001 0.000 0.205 276 L C 1.937 179.013 176.870 0.344 0.000 1.073 276 L CA 1.895 57.030 54.840 0.491 0.000 0.745 276 L CB -0.397 41.906 42.059 0.407 0.000 0.900 276 L HN 0.283 nan 8.230 nan 0.000 0.435 277 D N -0.885 119.743 120.400 0.379 0.000 2.154 277 D HA -0.284 4.356 4.640 0.001 0.000 0.190 277 D C 2.034 178.528 176.300 0.323 0.000 1.003 277 D CA 1.970 56.178 54.000 0.348 0.000 0.849 277 D CB -0.446 40.600 40.800 0.411 0.000 0.942 277 D HN 0.320 nan 8.370 nan 0.000 0.446 278 Y N 0.944 121.321 120.300 0.129 0.000 2.070 278 Y HA -0.128 4.423 4.550 0.002 0.000 0.280 278 Y C 2.585 178.473 175.900 -0.019 0.000 1.148 278 Y CA 0.886 59.009 58.100 0.037 0.000 1.125 278 Y CB -1.116 37.364 38.460 0.033 0.000 0.975 278 Y HN -0.043 nan 8.280 nan 0.000 0.492 279 A N 0.168 123.120 122.820 0.221 0.000 2.032 279 A HA -0.185 4.135 4.320 0.001 0.000 0.221 279 A C 2.199 179.800 177.584 0.028 0.000 1.165 279 A CA 1.725 53.831 52.037 0.115 0.000 0.645 279 A CB -0.956 18.170 19.000 0.210 0.000 0.807 279 A HN 0.412 nan 8.150 nan 0.000 0.453 280 I N -0.056 120.546 120.570 0.054 0.000 2.127 280 I HA -0.217 3.954 4.170 0.001 0.000 0.241 280 I C 2.722 178.784 176.117 -0.092 0.000 1.075 280 I CA 1.903 63.216 61.300 0.022 0.000 1.334 280 I CB -1.534 36.527 38.000 0.102 0.000 1.040 280 I HN 0.367 nan 8.210 nan 0.000 0.405 281 V N 1.391 121.156 119.914 -0.247 0.000 2.343 281 V HA -0.207 3.913 4.120 0.001 0.000 0.247 281 V C 2.707 178.488 176.094 -0.522 0.000 1.051 281 V CA 1.982 63.859 62.300 -0.705 0.000 1.036 281 V CB -0.839 30.215 31.823 -1.281 0.000 0.654 281 V HN 0.335 nan 8.190 nan 0.000 0.451 282 A N 0.102 122.739 122.820 -0.304 0.000 1.883 282 A HA -0.252 4.068 4.320 0.001 0.000 0.217 282 A C 2.638 180.122 177.584 -0.168 0.000 1.186 282 A CA 2.815 54.726 52.037 -0.209 0.000 0.624 282 A CB -1.423 17.500 19.000 -0.129 0.000 0.822 282 A HN 0.784 nan 8.150 nan 0.000 0.444 283 S N -0.879 114.743 115.700 -0.130 0.000 2.359 283 S HA -0.239 4.231 4.470 0.001 0.000 0.223 283 S C 2.321 176.876 174.600 -0.075 0.000 1.039 283 S CA 2.940 61.089 58.200 -0.085 0.000 1.042 283 S CB -0.908 62.263 63.200 -0.049 0.000 0.915 283 S HN 0.868 nan 8.310 nan 0.000 0.439 284 T N 0.822 115.319 114.554 -0.095 0.000 2.788 284 T HA -0.006 4.344 4.350 0.001 0.000 0.268 284 T C 1.902 176.568 174.700 -0.057 0.000 1.044 284 T CA 1.482 63.552 62.100 -0.049 0.000 1.139 284 T CB -0.628 68.231 68.868 -0.014 0.000 0.867 284 T HN 0.445 nan 8.240 nan 0.000 0.454 285 L N 0.840 121.982 121.223 -0.135 0.000 2.191 285 L HA -0.039 4.302 4.340 0.001 0.000 0.212 285 L C 2.727 179.572 176.870 -0.041 0.000 1.103 285 L CA 1.529 56.325 54.840 -0.074 0.000 0.769 285 L CB -0.671 41.315 42.059 -0.121 0.000 0.908 285 L HN 0.386 nan 8.230 nan 0.000 0.438 286 N N -0.748 117.921 118.700 -0.052 0.000 2.309 286 N HA -0.137 4.603 4.740 0.001 0.000 0.182 286 N C 1.547 177.045 175.510 -0.020 0.000 1.018 286 N CA 0.578 53.604 53.050 -0.041 0.000 0.876 286 N CB 0.196 38.654 38.487 -0.048 0.000 0.972 286 N HN 0.005 nan 8.380 nan 0.000 0.434 287 V N 0.286 120.199 119.914 -0.001 0.000 3.406 287 V HA 0.044 4.165 4.120 0.001 0.000 0.263 287 V C 1.501 177.617 176.094 0.037 0.000 1.172 287 V CA 0.819 63.133 62.300 0.023 0.000 1.140 287 V CB -0.243 31.600 31.823 0.032 0.000 0.784 287 V HN 0.406 nan 8.190 nan 0.000 0.467 288 M N -0.107 119.508 119.600 0.026 0.000 2.541 288 M HA 0.287 4.767 4.480 0.001 0.000 0.252 288 M C 0.588 176.903 176.300 0.025 0.000 1.125 288 M CA 0.831 56.151 55.300 0.034 0.000 1.091 288 M CB 0.097 32.717 32.600 0.032 0.000 1.420 288 M HN 0.359 nan 8.290 nan 0.000 0.486 289 I N -2.608 117.964 120.570 0.004 0.000 3.145 289 I HA 0.530 4.701 4.170 0.001 0.000 0.313 289 I C -0.650 175.437 176.117 -0.051 0.000 1.122 289 I CA -1.210 60.081 61.300 -0.016 0.000 0.987 289 I CB 1.790 39.775 38.000 -0.025 0.000 1.236 289 I HN -0.128 nan 8.210 nan 0.000 0.453 290 R N 1.956 122.409 120.500 -0.079 0.000 2.357 290 R HA 0.677 5.018 4.340 0.001 0.000 0.296 290 R C -0.306 175.725 176.300 -0.447 0.000 1.052 290 R CA -0.071 55.935 56.100 -0.156 0.000 0.988 290 R CB 1.173 31.444 30.300 -0.050 0.000 1.025 290 R HN 1.165 nan 8.270 nan 0.000 0.469 291 G N 2.446 110.903 108.800 -0.571 0.000 2.906 291 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 291 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 291 G C -0.630 174.074 174.900 -0.327 0.000 1.170 291 G CA -0.862 43.747 45.100 -0.818 0.000 0.775 291 G HN 0.606 nan 8.290 nan 0.000 0.630 292 D N 0.541 120.810 120.400 -0.219 0.000 2.213 292 D HA 0.082 4.723 4.640 0.001 0.000 0.205 292 D C 2.360 178.631 176.300 -0.048 0.000 0.961 292 D CA 1.447 55.393 54.000 -0.091 0.000 0.853 292 D CB 0.325 41.103 40.800 -0.036 0.000 0.967 292 D HN 0.574 nan 8.370 nan 0.000 0.496 293 Q N -0.356 119.432 119.800 -0.019 0.000 2.431 293 Q HA 0.033 4.374 4.340 0.001 0.000 0.244 293 Q C 1.382 177.472 176.000 0.151 0.000 0.880 293 Q CA 0.023 55.889 55.803 0.105 0.000 0.954 293 Q CB 0.578 29.473 28.738 0.261 0.000 1.105 293 Q HN 0.217 nan 8.270 nan 0.000 0.558 294 E N 0.791 121.076 120.200 0.141 0.000 2.331 294 E HA -0.176 4.174 4.350 0.001 0.000 0.199 294 E C 0.649 177.297 176.600 0.080 0.000 1.008 294 E CA 0.953 57.456 56.400 0.172 0.000 0.843 294 E CB -0.130 29.658 29.700 0.147 0.000 0.761 294 E HN 0.191 nan 8.360 nan 0.000 0.507 295 N N -0.087 118.630 118.700 0.030 0.000 2.205 295 N HA 0.154 4.894 4.740 0.001 0.000 0.201 295 N C -0.206 175.298 175.510 -0.011 0.000 1.128 295 N CA -0.082 52.971 53.050 0.005 0.000 0.867 295 N CB 0.353 38.831 38.487 -0.016 0.000 0.996 295 N HN 0.041 nan 8.380 nan 0.000 0.503 296 L N 2.352 123.575 121.223 0.000 0.000 2.534 296 L HA 0.150 4.491 4.340 0.001 0.000 0.271 296 L C -2.009 174.843 176.870 -0.030 0.000 1.178 296 L CA -1.221 53.606 54.840 -0.021 0.000 0.907 296 L CB 0.188 42.245 42.059 -0.003 0.000 1.164 296 L HN -0.052 nan 8.230 nan 0.000 0.482 297 P HA 0.113 nan 4.420 nan 0.000 0.280 297 P C -0.094 177.174 177.300 -0.054 0.000 1.244 297 P CA -0.431 62.631 63.100 -0.062 0.000 0.784 297 P CB 0.836 32.471 31.700 -0.108 0.000 0.913 298 T N 1.977 116.507 114.554 -0.039 0.000 2.906 298 T HA 0.016 4.367 4.350 0.001 0.000 0.320 298 T C 1.514 176.198 174.700 -0.028 0.000 1.088 298 T CA 0.638 62.718 62.100 -0.033 0.000 1.120 298 T CB 0.061 68.917 68.868 -0.021 0.000 1.000 298 T HN 0.401 nan 8.240 nan 0.000 0.550 299 T N 3.415 117.963 114.554 -0.010 0.000 2.643 299 T HA -0.105 4.245 4.350 0.001 0.000 0.264 299 T C 2.152 176.893 174.700 0.069 0.000 1.045 299 T CA 0.863 62.994 62.100 0.051 0.000 1.155 299 T CB -0.150 68.746 68.868 0.048 0.000 0.863 299 T HN 0.499 nan 8.240 nan 0.000 0.420 300 K N 0.983 121.413 120.400 0.050 0.000 2.127 300 K HA -0.234 4.086 4.320 0.001 0.000 0.208 300 K C 1.770 178.378 176.600 0.014 0.000 1.047 300 K CA 1.865 58.176 56.287 0.041 0.000 0.927 300 K CB -0.444 32.073 32.500 0.029 0.000 0.716 300 K HN 0.226 nan 8.250 nan 0.000 0.450 301 D N 0.553 120.951 120.400 -0.003 0.000 2.097 301 D HA -0.087 4.554 4.640 0.001 0.000 0.197 301 D C 1.989 178.268 176.300 -0.035 0.000 0.984 301 D CA 0.923 54.916 54.000 -0.012 0.000 0.826 301 D CB -0.142 40.646 40.800 -0.020 0.000 0.973 301 D HN 0.271 nan 8.370 nan 0.000 0.460 302 I N 1.168 121.682 120.570 -0.095 0.000 2.361 302 I HA -0.207 3.964 4.170 0.001 0.000 0.251 302 I C 2.035 178.012 176.117 -0.234 0.000 1.133 302 I CA 0.968 62.132 61.300 -0.228 0.000 1.413 302 I CB -0.158 37.642 38.000 -0.333 0.000 1.073 302 I HN 0.060 nan 8.210 nan 0.000 0.424 303 E N 0.207 120.323 120.200 -0.141 0.000 2.107 303 E HA -0.146 4.205 4.350 0.001 0.000 0.191 303 E C 2.080 178.674 176.600 -0.009 0.000 0.982 303 E CA 1.621 57.974 56.400 -0.079 0.000 0.809 303 E CB -0.226 29.497 29.700 0.038 0.000 0.756 303 E HN 0.482 nan 8.360 nan 0.000 0.459 304 T N 1.414 115.976 114.554 0.013 0.000 2.746 304 T HA -0.157 4.194 4.350 0.001 0.000 0.267 304 T C 1.538 176.264 174.700 0.044 0.000 1.039 304 T CA 0.996 63.111 62.100 0.025 0.000 1.142 304 T CB -0.397 68.484 68.868 0.022 0.000 0.866 304 T HN 0.214 nan 8.240 nan 0.000 0.444 305 F N 1.501 121.381 119.950 -0.117 0.000 2.102 305 F HA -0.061 4.467 4.527 0.001 0.000 0.298 305 F C 1.885 177.610 175.800 -0.125 0.000 1.105 305 F CA 1.136 59.051 58.000 -0.141 0.000 1.239 305 F CB -0.246 38.632 39.000 -0.202 0.000 0.991 305 F HN 0.021 nan 8.300 nan 0.000 0.474 306 L N 0.133 121.492 121.223 0.227 0.000 2.027 306 L HA -0.188 4.152 4.340 0.001 0.000 0.206 306 L C 2.672 179.577 176.870 0.059 0.000 1.074 306 L CA 1.415 56.346 54.840 0.151 0.000 0.745 306 L CB -0.801 41.292 42.059 0.057 0.000 0.898 306 L HN 0.012 nan 8.230 nan 0.000 0.433 307 R N -0.064 120.455 120.500 0.031 0.000 2.103 307 R HA -0.239 4.102 4.340 0.001 0.000 0.242 307 R C 2.228 178.519 176.300 -0.015 0.000 1.142 307 R CA 1.859 57.967 56.100 0.014 0.000 0.960 307 R CB -0.117 30.190 30.300 0.011 0.000 0.858 307 R HN 0.277 nan 8.270 nan 0.000 0.439 308 E N -0.589 119.578 120.200 -0.054 0.000 2.216 308 E HA -0.013 4.338 4.350 0.001 0.000 0.192 308 E C 1.215 177.746 176.600 -0.116 0.000 0.988 308 E CA 0.634 56.979 56.400 -0.093 0.000 0.834 308 E CB 0.269 29.890 29.700 -0.131 0.000 0.772 308 E HN 0.127 nan 8.360 nan 0.000 0.479 309 M N 0.793 120.314 119.600 -0.133 0.000 2.691 309 M HA 0.089 4.569 4.480 0.001 0.000 0.227 309 M C 0.615 176.915 176.300 0.000 0.000 1.120 309 M CA 0.595 55.845 55.300 -0.083 0.000 1.034 309 M CB -1.548 31.026 32.600 -0.042 0.000 1.675 309 M HN 0.033 nan 8.290 nan 0.000 0.514 310 K N 0.000 120.398 120.400 -0.004 0.000 2.780 310 K HA 0.000 4.321 4.320 0.001 0.000 0.191 310 K CA 0.000 56.297 56.287 0.017 0.000 0.838 310 K CB 0.000 32.510 32.500 0.016 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543