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 2i3a_1_B DATA FIRST_RESID 7 DATA SEQUENCE ANATKVAVAG ASGYAGGEIL RLLLGHPAYA DGRLRIGALT AATSAGSTLG DATA SEQUENCE EHHPHLTPLA HRVVEPTEAA VLGGHDAVFL ALPHGHSAVL AQQLSPETLI DATA SEQUENCE IDCGADFRLT DAAVWERFYG SSHAGSWPYG LPELPGARDQ LRGTRRIAVP DATA SEQUENCE GCYPTAALLA LFPALAADLI EPAVTVVAVS GTSGAGRAAT TDLLGAEVIG DATA SEQUENCE SARAYNIAGV HRHTPEIAQG LRAVTDRDVS VSFTPVLIPA SRGILATCTA DATA SEQUENCE RTRSPLSQLR AAYEKAYHAE PFIYLMPEGQ LPRTGAVIGS NAAHIAVAVD DATA SEQUENCE EDAQTFVAIA AIDNLVKGTA GAAVQSMNLA LGWPETDGLS VVGVAP 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.600 177.584 0.027 0.000 1.274 7 A CA 0.000 52.047 52.037 0.018 0.000 0.836 7 A CB 0.000 19.012 19.000 0.021 0.000 0.831 8 N N 1.354 120.079 118.700 0.042 0.000 2.663 8 N HA 0.585 5.325 4.740 0.000 0.000 0.250 8 N C -0.278 175.283 175.510 0.085 0.000 1.129 8 N CA 0.804 53.884 53.050 0.051 0.000 0.995 8 N CB 1.088 39.604 38.487 0.048 0.000 1.324 8 N HN 0.829 nan 8.380 nan 0.000 0.512 9 A N 1.255 124.118 122.820 0.071 0.000 2.293 9 A HA 0.657 4.978 4.320 0.000 0.000 0.302 9 A C 0.114 177.763 177.584 0.109 0.000 1.119 9 A CA -0.446 51.650 52.037 0.098 0.000 0.823 9 A CB 0.618 19.652 19.000 0.058 0.000 1.097 9 A HN 0.375 nan 8.150 nan 0.000 0.491 10 T N 1.826 116.479 114.554 0.166 0.000 2.772 10 T HA 0.407 4.757 4.350 0.000 0.000 0.288 10 T C -0.275 174.507 174.700 0.138 0.000 0.994 10 T CA -0.335 61.849 62.100 0.140 0.000 0.951 10 T CB 0.621 69.591 68.868 0.170 0.000 0.933 10 T HN 0.600 nan 8.240 nan 0.000 0.447 11 K N 3.268 123.730 120.400 0.103 0.000 2.240 11 K HA 0.602 4.922 4.320 0.000 0.000 0.271 11 K C -1.094 175.636 176.600 0.217 0.000 1.018 11 K CA -0.578 55.789 56.287 0.133 0.000 0.874 11 K CB 0.850 33.373 32.500 0.038 0.000 1.098 11 K HN 0.325 nan 8.250 nan 0.000 0.458 12 V N 3.476 123.550 119.914 0.266 0.000 2.459 12 V HA 0.573 4.693 4.120 0.000 0.000 0.295 12 V C -0.233 175.990 176.094 0.215 0.000 1.029 12 V CA -0.780 61.672 62.300 0.254 0.000 0.874 12 V CB 1.363 33.358 31.823 0.287 0.000 0.985 12 V HN 0.962 nan 8.190 nan 0.000 0.438 13 A N 4.624 127.449 122.820 0.009 0.000 2.306 13 A HA 0.867 5.187 4.320 0.000 0.000 0.330 13 A C -0.763 176.849 177.584 0.047 0.000 1.146 13 A CA -0.540 51.372 52.037 -0.208 0.000 0.827 13 A CB 1.501 20.095 19.000 -0.678 0.000 1.178 13 A HN 0.676 nan 8.150 nan 0.000 0.490 14 V N 1.384 121.302 119.914 0.007 0.000 2.407 14 V HA 0.601 4.721 4.120 0.000 0.000 0.291 14 V C 0.361 176.461 176.094 0.009 0.000 1.018 14 V CA -0.376 61.955 62.300 0.052 0.000 0.842 14 V CB 1.089 32.896 31.823 -0.027 0.000 0.996 14 V HN 1.148 nan 8.190 nan 0.000 0.426 15 A N 3.392 126.235 122.820 0.037 0.000 2.274 15 A HA 0.731 5.051 4.320 0.000 0.000 0.309 15 A C 1.025 178.620 177.584 0.019 0.000 1.226 15 A CA 0.231 52.278 52.037 0.016 0.000 0.853 15 A CB 0.572 19.588 19.000 0.027 0.000 1.146 15 A HN 2.114 nan 8.150 nan 0.000 0.518 16 G N 0.870 109.663 108.800 -0.012 0.000 2.165 16 G HA2 0.104 4.064 3.960 0.000 0.000 0.226 16 G HA3 0.104 4.064 3.960 0.000 0.000 0.226 16 G C 0.859 175.742 174.900 -0.028 0.000 1.035 16 G CA 0.484 45.567 45.100 -0.029 0.000 0.744 16 G HN 1.932 nan 8.290 nan 0.000 0.501 17 A N 0.137 122.934 122.820 -0.038 0.000 2.125 17 A HA 0.265 4.585 4.320 0.000 0.000 0.219 17 A C 2.525 180.142 177.584 0.055 0.000 1.156 17 A CA 2.445 54.474 52.037 -0.012 0.000 0.671 17 A CB -0.381 18.600 19.000 -0.031 0.000 0.794 17 A HN 1.819 nan 8.150 nan 0.000 0.459 18 S N -0.858 114.782 115.700 -0.100 0.000 2.528 18 S HA 0.319 4.789 4.470 0.000 0.000 0.219 18 S C 1.132 175.670 174.600 -0.104 0.000 0.985 18 S CA 0.328 58.372 58.200 -0.259 0.000 0.914 18 S CB -0.465 62.322 63.200 -0.688 0.000 0.776 18 S HN 0.621 nan 8.310 nan 0.000 0.526 19 G N -0.104 108.683 108.800 -0.022 0.000 2.580 19 G HA2 0.418 4.378 3.960 0.000 0.000 0.278 19 G HA3 0.418 4.378 3.960 0.000 0.000 0.278 19 G C 0.141 175.103 174.900 0.104 0.000 1.212 19 G CA -0.562 44.493 45.100 -0.074 0.000 0.939 19 G HN 0.180 nan 8.290 nan 0.000 0.513 20 Y N 0.395 120.764 120.300 0.114 0.000 2.181 20 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 20 Y C 3.022 178.930 175.900 0.013 0.000 1.146 20 Y CA 1.100 59.255 58.100 0.091 0.000 1.164 20 Y CB -0.890 37.597 38.460 0.045 0.000 0.982 20 Y HN 0.447 nan 8.280 nan 0.000 0.515 21 A N 0.015 122.933 122.820 0.164 0.000 1.898 21 A HA -0.058 4.263 4.320 0.000 0.000 0.216 21 A C 2.657 180.239 177.584 -0.004 0.000 1.181 21 A CA 1.667 53.742 52.037 0.064 0.000 0.620 21 A CB -1.441 17.597 19.000 0.064 0.000 0.819 21 A HN 0.444 nan 8.150 nan 0.000 0.442 22 G N -0.497 108.306 108.800 0.005 0.000 2.440 22 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 22 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 22 G C 1.506 176.325 174.900 -0.135 0.000 1.154 22 G CA 1.300 46.372 45.100 -0.047 0.000 0.767 22 G HN 0.712 nan 8.290 nan 0.000 0.552 23 G N 0.308 108.994 108.800 -0.191 0.000 2.408 23 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 23 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 23 G C 1.629 176.373 174.900 -0.260 0.000 1.150 23 G CA 1.243 45.983 45.100 -0.600 0.000 0.776 23 G HN 0.486 nan 8.290 nan 0.000 0.542 24 E N 0.489 120.612 120.200 -0.129 0.000 2.072 24 E HA 0.017 4.367 4.350 0.000 0.000 0.190 24 E C 2.429 178.940 176.600 -0.148 0.000 0.982 24 E CA 0.414 56.756 56.400 -0.096 0.000 0.803 24 E CB -0.299 29.360 29.700 -0.069 0.000 0.755 24 E HN 0.480 nan 8.360 nan 0.000 0.453 25 I N 0.301 120.749 120.570 -0.204 0.000 2.151 25 I HA -0.330 3.840 4.170 0.000 0.000 0.243 25 I C 2.253 178.180 176.117 -0.315 0.000 1.080 25 I CA 1.133 62.233 61.300 -0.334 0.000 1.339 25 I CB -0.319 37.348 38.000 -0.554 0.000 1.039 25 I HN 0.169 nan 8.210 nan 0.000 0.409 26 L N 0.066 121.121 121.223 -0.280 0.000 2.046 26 L HA -0.233 4.107 4.340 0.000 0.000 0.208 26 L C 2.775 179.512 176.870 -0.221 0.000 1.077 26 L CA 1.342 56.029 54.840 -0.254 0.000 0.747 26 L CB -0.603 41.311 42.059 -0.242 0.000 0.896 26 L HN 0.235 nan 8.230 nan 0.000 0.432 27 R N 0.540 120.939 120.500 -0.168 0.000 2.091 27 R HA -0.180 4.160 4.340 0.000 0.000 0.238 27 R C 2.278 178.521 176.300 -0.095 0.000 1.136 27 R CA 1.439 57.478 56.100 -0.102 0.000 0.959 27 R CB -0.184 30.113 30.300 -0.005 0.000 0.856 27 R HN 0.328 nan 8.270 nan 0.000 0.437 28 L N 0.456 121.621 121.223 -0.097 0.000 2.027 28 L HA -0.158 4.182 4.340 0.000 0.000 0.206 28 L C 2.473 179.333 176.870 -0.016 0.000 1.074 28 L CA 1.015 55.827 54.840 -0.048 0.000 0.745 28 L CB -0.445 41.587 42.059 -0.045 0.000 0.898 28 L HN 0.261 nan 8.230 nan 0.000 0.433 29 L N -0.309 120.857 121.223 -0.096 0.000 2.079 29 L HA -0.246 4.094 4.340 0.000 0.000 0.210 29 L C 2.496 179.236 176.870 -0.217 0.000 1.081 29 L CA 1.233 56.011 54.840 -0.104 0.000 0.752 29 L CB -0.501 41.458 42.059 -0.168 0.000 0.896 29 L HN 0.310 nan 8.230 nan 0.000 0.433 30 L N -0.555 120.463 121.223 -0.342 0.000 2.275 30 L HA -0.077 4.263 4.340 0.000 0.000 0.215 30 L C 2.271 179.061 176.870 -0.134 0.000 1.119 30 L CA 1.025 55.574 54.840 -0.485 0.000 0.790 30 L CB -0.614 41.231 42.059 -0.358 0.000 0.919 30 L HN 0.296 nan 8.230 nan 0.000 0.443 31 G N -2.928 105.856 108.800 -0.027 0.000 3.088 31 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 31 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 31 G C 0.514 175.474 174.900 0.101 0.000 1.159 31 G CA -0.305 44.821 45.100 0.043 0.000 0.760 31 G HN 0.206 nan 8.290 nan 0.000 0.550 32 H N 1.751 120.845 119.070 0.040 0.000 2.848 32 H HA 0.103 4.659 4.556 0.000 0.000 0.341 32 H C -1.211 174.156 175.328 0.065 0.000 1.060 32 H CA -1.295 54.792 56.048 0.066 0.000 1.444 32 H CB 2.166 31.987 29.762 0.098 0.000 1.446 32 H HN -0.013 nan 8.280 nan 0.000 0.583 33 P HA -0.117 nan 4.420 nan 0.000 0.219 33 P C 0.972 178.309 177.300 0.062 0.000 1.146 33 P CA 1.516 64.636 63.100 0.034 0.000 0.808 33 P CB 0.072 31.720 31.700 -0.087 0.000 0.779 34 A N -1.365 121.563 122.820 0.180 0.000 2.014 34 A HA -0.167 4.153 4.320 0.000 0.000 0.218 34 A C 2.262 179.845 177.584 -0.001 0.000 1.163 34 A CA 0.861 52.833 52.037 -0.109 0.000 0.652 34 A CB -1.612 17.042 19.000 -0.577 0.000 0.808 34 A HN 0.131 nan 8.150 nan 0.000 0.449 35 Y N 0.598 120.907 120.300 0.015 0.000 2.200 35 Y HA -0.024 4.526 4.550 0.000 0.000 0.290 35 Y C 2.557 178.464 175.900 0.012 0.000 1.137 35 Y CA 1.169 59.280 58.100 0.018 0.000 1.163 35 Y CB -0.378 38.108 38.460 0.043 0.000 0.988 35 Y HN 0.290 nan 8.280 nan 0.000 0.518 36 A N 0.137 123.003 122.820 0.077 0.000 1.969 36 A HA -0.170 4.150 4.320 0.000 0.000 0.218 36 A C 1.634 179.170 177.584 -0.081 0.000 1.169 36 A CA 1.913 53.947 52.037 -0.005 0.000 0.635 36 A CB -0.715 18.316 19.000 0.053 0.000 0.810 36 A HN 0.676 nan 8.150 nan 0.000 0.445 37 D N -3.222 117.130 120.400 -0.081 0.000 2.369 37 D HA 0.302 4.943 4.640 0.000 0.000 0.211 37 D C 1.080 177.319 176.300 -0.102 0.000 1.077 37 D CA 0.964 54.911 54.000 -0.088 0.000 0.842 37 D CB -0.183 40.569 40.800 -0.081 0.000 0.947 37 D HN 0.749 nan 8.370 nan 0.000 0.509 38 G N 1.183 109.905 108.800 -0.129 0.000 2.176 38 G HA2 -0.306 3.654 3.960 0.000 0.000 0.232 38 G HA3 -0.306 3.654 3.960 0.000 0.000 0.232 38 G C 1.242 176.106 174.900 -0.060 0.000 0.986 38 G CA 0.179 45.210 45.100 -0.116 0.000 0.643 38 G HN 0.360 nan 8.290 nan 0.000 0.522 39 R N -0.510 119.954 120.500 -0.059 0.000 2.193 39 R HA 0.251 4.591 4.340 0.000 0.000 0.213 39 R C 1.101 177.464 176.300 0.105 0.000 1.055 39 R CA 0.521 56.626 56.100 0.008 0.000 0.995 39 R CB 0.178 30.445 30.300 -0.056 0.000 0.893 39 R HN 0.495 nan 8.270 nan 0.000 0.459 40 L N 1.584 122.850 121.223 0.072 0.000 2.313 40 L HA 0.379 4.719 4.340 0.000 0.000 0.283 40 L C -0.778 176.190 176.870 0.165 0.000 1.013 40 L CA -0.628 54.319 54.840 0.177 0.000 0.816 40 L CB 1.397 43.566 42.059 0.183 0.000 1.236 40 L HN -0.120 nan 8.230 nan 0.000 0.419 41 R N 4.985 125.594 120.500 0.182 0.000 2.599 41 R HA 0.585 4.926 4.340 0.000 0.000 0.295 41 R C -1.148 175.291 176.300 0.231 0.000 0.963 41 R CA -0.591 55.617 56.100 0.179 0.000 0.883 41 R CB 2.139 32.501 30.300 0.103 0.000 1.171 41 R HN 0.552 nan 8.270 nan 0.000 0.450 42 I N 2.439 123.169 120.570 0.267 0.000 2.297 42 I HA 0.271 4.441 4.170 0.000 0.000 0.291 42 I C 0.910 177.136 176.117 0.181 0.000 1.033 42 I CA -0.019 61.401 61.300 0.199 0.000 1.253 42 I CB 1.452 39.535 38.000 0.137 0.000 1.396 42 I HN 0.803 nan 8.210 nan 0.000 0.476 43 G N 4.381 113.311 108.800 0.216 0.000 3.329 43 G HA2 0.563 4.524 3.960 0.000 0.000 0.180 43 G HA3 0.563 4.524 3.960 0.000 0.000 0.180 43 G C -0.022 175.006 174.900 0.212 0.000 1.640 43 G CA -0.249 45.028 45.100 0.294 0.000 1.018 43 G HN 0.669 nan 8.290 nan 0.000 0.581 44 A N -0.383 122.585 122.820 0.246 0.000 2.450 44 A HA 0.582 4.902 4.320 0.000 0.000 0.255 44 A C -0.322 177.247 177.584 -0.026 0.000 1.096 44 A CA -0.085 51.994 52.037 0.070 0.000 0.778 44 A CB -0.185 18.834 19.000 0.032 0.000 1.031 44 A HN 0.410 nan 8.150 nan 0.000 0.494 45 L N 3.536 124.754 121.223 -0.008 0.000 2.294 45 L HA 0.467 4.808 4.340 0.000 0.000 0.283 45 L C 0.505 177.356 176.870 -0.032 0.000 1.015 45 L CA -0.415 54.408 54.840 -0.027 0.000 0.831 45 L CB 1.488 43.531 42.059 -0.027 0.000 1.217 45 L HN 0.862 nan 8.230 nan 0.000 0.420 46 T N 0.596 115.127 114.554 -0.039 0.000 2.912 46 T HA 0.900 5.250 4.350 0.000 0.000 0.288 46 T C -0.484 174.184 174.700 -0.054 0.000 1.030 46 T CA -0.594 61.484 62.100 -0.036 0.000 1.020 46 T CB 2.436 71.291 68.868 -0.022 0.000 1.056 46 T HN 0.665 nan 8.240 nan 0.000 0.480 47 A N 1.233 124.020 122.820 -0.055 0.000 2.572 47 A HA 0.875 5.195 4.320 0.000 0.000 0.295 47 A C 1.137 178.703 177.584 -0.031 0.000 1.072 47 A CA -0.437 51.559 52.037 -0.068 0.000 0.691 47 A CB 0.930 19.844 19.000 -0.144 0.000 1.291 47 A HN 1.498 nan 8.150 nan 0.000 0.404 48 A N 0.949 123.759 122.820 -0.016 0.000 1.859 48 A HA 0.045 4.365 4.320 0.000 0.000 0.218 48 A C 1.338 178.931 177.584 0.014 0.000 1.209 48 A CA 2.679 54.726 52.037 0.016 0.000 0.639 48 A CB -0.892 18.138 19.000 0.050 0.000 0.835 48 A HN 1.917 nan 8.150 nan 0.000 0.450 49 T N -3.275 111.287 114.554 0.012 0.000 3.504 49 T HA 0.531 4.881 4.350 0.000 0.000 0.286 49 T C -0.220 174.496 174.700 0.027 0.000 1.530 49 T CA 0.316 62.429 62.100 0.021 0.000 1.652 49 T CB 0.141 69.028 68.868 0.031 0.000 0.895 49 T HN 0.881 nan 8.240 nan 0.000 0.674 50 S N -0.560 115.154 115.700 0.024 0.000 3.041 50 S HA 0.560 5.030 4.470 0.000 0.000 0.244 50 S C 0.641 175.275 174.600 0.056 0.000 0.837 50 S CA -0.286 57.951 58.200 0.063 0.000 1.206 50 S CB -0.440 62.848 63.200 0.146 0.000 1.218 50 S HN 0.971 nan 8.310 nan 0.000 0.591 51 A N 0.876 123.713 122.820 0.029 0.000 2.565 51 A HA 0.580 4.900 4.320 0.000 0.000 0.237 51 A C 1.587 179.192 177.584 0.036 0.000 1.053 51 A CA 0.902 52.956 52.037 0.028 0.000 0.755 51 A CB -0.791 18.221 19.000 0.020 0.000 0.980 51 A HN 1.931 nan 8.150 nan 0.000 0.506 52 G N 0.972 109.794 108.800 0.038 0.000 2.397 52 G HA2 -0.156 3.804 3.960 0.000 0.000 0.211 52 G HA3 -0.156 3.804 3.960 0.000 0.000 0.211 52 G C 0.800 175.725 174.900 0.043 0.000 1.077 52 G CA 0.633 45.755 45.100 0.036 0.000 0.649 52 G HN 2.239 nan 8.290 nan 0.000 0.511 53 S N 1.420 117.159 115.700 0.065 0.000 2.579 53 S HA 0.521 4.991 4.470 0.000 0.000 0.275 53 S C 0.588 175.236 174.600 0.080 0.000 1.345 53 S CA 0.951 59.193 58.200 0.070 0.000 1.031 53 S CB 1.142 64.426 63.200 0.139 0.000 0.892 53 S HN 1.787 nan 8.310 nan 0.000 0.529 54 T N 0.779 115.357 114.554 0.040 0.000 2.904 54 T HA 0.334 4.684 4.350 0.000 0.000 0.290 54 T C 0.990 175.739 174.700 0.082 0.000 1.018 54 T CA -0.812 61.312 62.100 0.041 0.000 1.075 54 T CB 0.849 69.730 68.868 0.021 0.000 0.986 54 T HN 0.562 nan 8.240 nan 0.000 0.523 55 L N 2.675 123.939 121.223 0.068 0.000 2.131 55 L HA 0.163 4.503 4.340 0.000 0.000 0.210 55 L C 2.532 179.452 176.870 0.084 0.000 1.092 55 L CA 2.202 57.113 54.840 0.118 0.000 0.759 55 L CB -1.106 40.972 42.059 0.031 0.000 0.903 55 L HN 1.010 nan 8.230 nan 0.000 0.435 56 G N -1.349 107.465 108.800 0.022 0.000 2.448 56 G HA2 -0.242 3.719 3.960 0.000 0.000 0.219 56 G HA3 -0.242 3.719 3.960 0.000 0.000 0.219 56 G C 1.388 176.265 174.900 -0.038 0.000 1.127 56 G CA 0.709 45.813 45.100 0.006 0.000 0.766 56 G HN 0.534 nan 8.290 nan 0.000 0.552 57 E N -0.370 119.762 120.200 -0.114 0.000 2.268 57 E HA -0.080 4.270 4.350 0.000 0.000 0.195 57 E C 1.878 178.242 176.600 -0.393 0.000 0.995 57 E CA 0.797 57.038 56.400 -0.266 0.000 0.836 57 E CB -0.045 29.426 29.700 -0.381 0.000 0.763 57 E HN 0.608 nan 8.360 nan 0.000 0.491 58 H N -1.549 117.435 119.070 -0.143 0.000 2.545 58 H HA 0.150 4.706 4.556 0.000 0.000 0.283 58 H C 0.437 175.528 175.328 -0.395 0.000 0.997 58 H CA 0.517 56.379 56.048 -0.310 0.000 1.269 58 H CB 0.784 30.267 29.762 -0.466 0.000 1.451 58 H HN 0.101 nan 8.280 nan 0.000 0.508 59 H N 1.455 120.604 119.070 0.131 0.000 2.380 59 H HA 0.156 4.712 4.556 0.000 0.000 0.231 59 H C -1.882 173.435 175.328 -0.020 0.000 1.415 59 H CA -1.859 54.234 56.048 0.075 0.000 1.433 59 H CB 1.217 30.932 29.762 -0.079 0.000 1.544 59 H HN 0.260 nan 8.280 nan 0.000 0.503 60 P HA -0.166 nan 4.420 nan 0.000 0.228 60 P C 1.397 178.767 177.300 0.118 0.000 1.151 60 P CA 1.026 64.188 63.100 0.103 0.000 0.770 60 P CB 0.079 31.836 31.700 0.094 0.000 0.786 61 H N -0.215 118.901 119.070 0.077 0.000 2.491 61 H HA 0.041 4.598 4.556 0.000 0.000 0.290 61 H C 0.887 176.233 175.328 0.030 0.000 1.050 61 H CA 0.342 56.416 56.048 0.043 0.000 1.309 61 H CB -1.051 28.727 29.762 0.027 0.000 1.392 61 H HN 0.178 nan 8.280 nan 0.000 0.554 62 L N 3.485 124.474 121.223 -0.390 0.000 2.865 62 L HA 0.096 4.436 4.340 0.000 0.000 0.233 62 L C 1.710 178.513 176.870 -0.111 0.000 1.320 62 L CA 0.032 54.690 54.840 -0.303 0.000 1.225 62 L CB 0.358 42.185 42.059 -0.386 0.000 1.542 62 L HN 0.282 nan 8.230 nan 0.000 0.432 63 T N -2.130 112.401 114.554 -0.039 0.000 2.759 63 T HA -0.097 4.253 4.350 0.000 0.000 0.269 63 T C -0.421 174.310 174.700 0.052 0.000 1.042 63 T CA 0.885 62.994 62.100 0.016 0.000 1.140 63 T CB -1.077 67.811 68.868 0.033 0.000 0.864 63 T HN 0.247 nan 8.240 nan 0.000 0.455 64 P HA 0.160 nan 4.420 nan 0.000 0.222 64 P C 1.096 178.489 177.300 0.154 0.000 1.147 64 P CA 0.718 63.882 63.100 0.106 0.000 0.790 64 P CB -0.174 31.575 31.700 0.082 0.000 0.780 65 L N -2.062 119.172 121.223 0.018 0.000 2.769 65 L HA 0.314 4.654 4.340 0.000 0.000 0.240 65 L C 1.981 178.725 176.870 -0.209 0.000 1.163 65 L CA -0.064 54.699 54.840 -0.129 0.000 0.962 65 L CB -0.401 41.580 42.059 -0.129 0.000 1.258 65 L HN -0.104 nan 8.230 nan 0.000 0.513 66 A N 0.556 123.355 122.820 -0.035 0.000 1.972 66 A HA -0.227 4.093 4.320 0.000 0.000 0.219 66 A C 2.149 179.718 177.584 -0.024 0.000 1.169 66 A CA 1.688 53.721 52.037 -0.007 0.000 0.635 66 A CB -0.671 18.362 19.000 0.055 0.000 0.810 66 A HN 0.643 nan 8.150 nan 0.000 0.446 67 H N -0.949 118.136 119.070 0.024 0.000 2.546 67 H HA 0.110 4.666 4.556 0.000 0.000 0.277 67 H C 0.084 175.432 175.328 0.033 0.000 1.004 67 H CA 0.248 56.312 56.048 0.026 0.000 1.231 67 H CB -0.368 29.409 29.762 0.025 0.000 1.382 67 H HN 0.180 nan 8.280 nan 0.000 0.580 68 R N 1.846 122.043 120.500 -0.506 0.000 2.570 68 R HA 0.157 4.497 4.340 0.000 0.000 0.277 68 R C -0.345 175.914 176.300 -0.069 0.000 1.039 68 R CA -0.243 55.702 56.100 -0.258 0.000 1.065 68 R CB 1.191 31.348 30.300 -0.239 0.000 0.964 68 R HN 0.017 nan 8.270 nan 0.000 0.428 69 V N 4.088 123.996 119.914 -0.009 0.000 2.546 69 V HA 0.096 4.216 4.120 0.000 0.000 0.284 69 V C 0.634 176.737 176.094 0.015 0.000 1.050 69 V CA -0.579 61.733 62.300 0.020 0.000 0.981 69 V CB 1.648 33.491 31.823 0.035 0.000 0.990 69 V HN 0.393 nan 8.190 nan 0.000 0.474 70 V N 5.150 125.078 119.914 0.023 0.000 2.583 70 V HA 0.263 4.383 4.120 0.000 0.000 0.287 70 V C 0.296 176.396 176.094 0.010 0.000 1.051 70 V CA -0.286 62.016 62.300 0.003 0.000 1.010 70 V CB 0.878 32.692 31.823 -0.015 0.000 0.988 70 V HN 0.945 nan 8.190 nan 0.000 0.478 71 E N 5.852 126.054 120.200 0.003 0.000 2.263 71 E HA 0.473 4.823 4.350 0.000 0.000 0.264 71 E C -2.609 173.994 176.600 0.005 0.000 0.923 71 E CA -2.059 54.348 56.400 0.012 0.000 0.802 71 E CB 2.032 31.745 29.700 0.022 0.000 1.228 71 E HN 0.449 nan 8.360 nan 0.000 0.417 72 P HA 0.023 nan 4.420 nan 0.000 0.274 72 P C -0.568 176.737 177.300 0.008 0.000 1.237 72 P CA -0.326 62.779 63.100 0.009 0.000 0.793 72 P CB 0.404 32.112 31.700 0.014 0.000 0.977 73 T N 2.423 116.981 114.554 0.007 0.000 2.743 73 T HA 0.244 4.594 4.350 0.000 0.000 0.290 73 T C -0.028 174.684 174.700 0.021 0.000 0.908 73 T CA 0.349 62.456 62.100 0.012 0.000 1.092 73 T CB -0.479 68.398 68.868 0.015 0.000 0.882 73 T HN 0.389 nan 8.240 nan 0.000 0.531 74 E N 0.640 120.853 120.200 0.022 0.000 2.354 74 E HA 0.479 4.829 4.350 0.000 0.000 0.283 74 E C 0.651 177.269 176.600 0.029 0.000 0.938 74 E CA -0.683 55.733 56.400 0.026 0.000 0.777 74 E CB 1.460 31.175 29.700 0.025 0.000 1.222 74 E HN 0.450 nan 8.360 nan 0.000 0.423 75 A N 2.403 125.243 122.820 0.033 0.000 1.903 75 A HA -0.276 4.045 4.320 0.000 0.000 0.219 75 A C 2.101 179.709 177.584 0.040 0.000 1.191 75 A CA 2.586 54.644 52.037 0.035 0.000 0.638 75 A CB -0.822 18.199 19.000 0.034 0.000 0.823 75 A HN 0.690 nan 8.150 nan 0.000 0.451 76 A N -0.816 122.026 122.820 0.037 0.000 1.917 76 A HA -0.069 4.251 4.320 0.000 0.000 0.219 76 A C 2.233 179.852 177.584 0.057 0.000 1.182 76 A CA 2.046 54.107 52.037 0.041 0.000 0.633 76 A CB -1.006 18.013 19.000 0.032 0.000 0.819 76 A HN 0.520 nan 8.150 nan 0.000 0.448 77 V N -0.325 119.623 119.914 0.056 0.000 2.427 77 V HA -0.188 3.932 4.120 0.000 0.000 0.248 77 V C 2.267 178.427 176.094 0.109 0.000 1.051 77 V CA 1.765 64.110 62.300 0.074 0.000 1.048 77 V CB -0.624 31.226 31.823 0.046 0.000 0.666 77 V HN 0.558 nan 8.190 nan 0.000 0.456 78 L N 0.026 121.290 121.223 0.068 0.000 2.591 78 L HA 0.259 4.599 4.340 0.000 0.000 0.228 78 L C 1.412 178.396 176.870 0.189 0.000 1.133 78 L CA 0.191 55.052 54.840 0.035 0.000 0.880 78 L CB -0.549 41.501 42.059 -0.014 0.000 1.033 78 L HN 0.395 nan 8.230 nan 0.000 0.450 79 G N -1.393 107.514 108.800 0.178 0.000 2.507 79 G HA2 0.410 4.370 3.960 0.000 0.000 0.271 79 G HA3 0.410 4.370 3.960 0.000 0.000 0.271 79 G C 0.920 175.901 174.900 0.136 0.000 1.189 79 G CA 0.240 45.420 45.100 0.134 0.000 0.859 79 G HN 0.242 nan 8.290 nan 0.000 0.542 80 G N -0.535 108.291 108.800 0.042 0.000 2.143 80 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 80 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 80 G C 0.130 174.917 174.900 -0.189 0.000 0.991 80 G CA 0.779 45.838 45.100 -0.067 0.000 0.689 80 G HN 1.007 nan 8.290 nan 0.000 0.522 81 H N -0.185 118.882 119.070 -0.006 0.000 2.469 81 H HA 0.441 4.997 4.556 0.000 0.000 0.342 81 H C 0.815 176.125 175.328 -0.030 0.000 1.115 81 H CA -0.495 55.551 56.048 -0.004 0.000 1.204 81 H CB 1.409 31.176 29.762 0.007 0.000 1.492 81 H HN 0.034 nan 8.280 nan 0.000 0.499 82 D N 1.740 122.178 120.400 0.065 0.000 2.144 82 D HA -0.025 4.615 4.640 0.000 0.000 0.199 82 D C 0.383 176.653 176.300 -0.050 0.000 0.984 82 D CA 1.105 55.101 54.000 -0.005 0.000 0.834 82 D CB 0.363 41.157 40.800 -0.010 0.000 0.955 82 D HN 0.513 nan 8.370 nan 0.000 0.465 83 A N 0.364 123.168 122.820 -0.026 0.000 2.422 83 A HA 0.548 4.868 4.320 0.000 0.000 0.302 83 A C -0.920 176.592 177.584 -0.120 0.000 1.041 83 A CA -0.555 51.395 52.037 -0.145 0.000 0.708 83 A CB 2.242 21.105 19.000 -0.227 0.000 1.257 83 A HN -0.080 nan 8.150 nan 0.000 0.414 84 V N 2.090 121.877 119.914 -0.211 0.000 2.487 84 V HA 0.466 4.587 4.120 0.000 0.000 0.298 84 V C -1.210 174.752 176.094 -0.221 0.000 1.028 84 V CA -0.296 61.921 62.300 -0.139 0.000 0.860 84 V CB 1.305 33.080 31.823 -0.080 0.000 0.991 84 V HN 0.735 nan 8.190 nan 0.000 0.427 85 F N 4.903 124.833 119.950 -0.033 0.000 2.391 85 F HA 0.537 5.065 4.527 0.001 0.000 0.359 85 F C 0.202 176.007 175.800 0.008 0.000 1.122 85 F CA -0.445 57.551 58.000 -0.007 0.000 1.120 85 F CB 1.203 40.193 39.000 -0.017 0.000 1.142 85 F HN 0.224 nan 8.300 nan 0.000 0.483 86 L N 4.508 125.844 121.223 0.188 0.000 2.255 86 L HA 0.533 4.874 4.340 0.000 0.000 0.289 86 L C 0.320 177.281 176.870 0.152 0.000 1.046 86 L CA -0.498 54.433 54.840 0.151 0.000 0.816 86 L CB 1.018 43.166 42.059 0.147 0.000 1.197 86 L HN 0.744 nan 8.230 nan 0.000 0.427 87 A N 5.858 128.746 122.820 0.114 0.000 3.201 87 A HA 0.529 4.850 4.320 0.000 0.000 0.312 87 A C -0.093 177.517 177.584 0.042 0.000 1.011 87 A CA -0.468 51.618 52.037 0.081 0.000 0.987 87 A CB -0.042 18.995 19.000 0.062 0.000 1.060 87 A HN 0.618 nan 8.150 nan 0.000 0.505 88 L N 0.710 121.963 121.223 0.051 0.000 2.417 88 L HA 0.277 4.617 4.340 0.000 0.000 0.268 88 L C -0.740 176.108 176.870 -0.037 0.000 1.158 88 L CA -1.608 53.245 54.840 0.022 0.000 0.819 88 L CB 0.661 42.760 42.059 0.068 0.000 1.112 88 L HN 0.319 nan 8.230 nan 0.000 0.458 89 P HA -0.132 nan 4.420 nan 0.000 0.221 89 P C 0.569 177.556 177.300 -0.522 0.000 1.150 89 P CA 1.415 64.282 63.100 -0.389 0.000 0.800 89 P CB 0.239 31.596 31.700 -0.572 0.000 0.787 90 H N -1.376 117.756 119.070 0.103 0.000 2.575 90 H HA 0.384 4.940 4.556 0.000 0.000 0.256 90 H C 1.353 176.779 175.328 0.163 0.000 1.162 90 H CA 0.342 56.472 56.048 0.137 0.000 0.969 90 H CB 0.428 30.290 29.762 0.167 0.000 1.796 90 H HN 0.161 nan 8.280 nan 0.000 0.607 91 G N 1.265 110.167 108.800 0.169 0.000 2.539 91 G HA2 -0.360 3.600 3.960 0.000 0.000 0.256 91 G HA3 -0.360 3.600 3.960 0.000 0.000 0.256 91 G C -0.221 174.781 174.900 0.170 0.000 1.233 91 G CA 0.384 45.549 45.100 0.108 0.000 0.936 91 G HN 0.705 nan 8.290 nan 0.000 0.571 92 H N -1.203 117.933 119.070 0.110 0.000 2.903 92 H HA -0.179 4.377 4.556 0.000 0.000 0.285 92 H C 1.886 177.248 175.328 0.057 0.000 1.231 92 H CA 1.843 57.939 56.048 0.080 0.000 1.135 92 H CB -1.607 28.212 29.762 0.094 0.000 1.328 92 H HN 1.426 nan 8.280 nan 0.000 0.388 93 S N -1.428 114.338 115.700 0.111 0.000 2.489 93 S HA 0.143 4.613 4.470 0.000 0.000 0.228 93 S C 2.398 177.089 174.600 0.152 0.000 0.995 93 S CA 0.367 58.645 58.200 0.130 0.000 0.934 93 S CB 0.212 63.494 63.200 0.137 0.000 0.771 93 S HN 0.570 nan 8.310 nan 0.000 0.522 94 A N 2.221 125.065 122.820 0.040 0.000 1.883 94 A HA -0.023 4.297 4.320 0.000 0.000 0.217 94 A C 2.387 180.049 177.584 0.131 0.000 1.186 94 A CA 1.996 54.069 52.037 0.058 0.000 0.624 94 A CB -1.287 17.552 19.000 -0.268 0.000 0.822 94 A HN 0.585 nan 8.150 nan 0.000 0.444 95 V N -0.691 119.282 119.914 0.098 0.000 2.407 95 V HA -0.205 3.915 4.120 0.000 0.000 0.248 95 V C 2.416 178.568 176.094 0.096 0.000 1.055 95 V CA 1.779 64.133 62.300 0.090 0.000 1.049 95 V CB -1.050 30.821 31.823 0.080 0.000 0.662 95 V HN 0.496 nan 8.190 nan 0.000 0.455 96 L N 1.209 122.499 121.223 0.111 0.000 2.072 96 L HA 0.144 4.484 4.340 0.000 0.000 0.205 96 L C 2.530 179.468 176.870 0.113 0.000 1.079 96 L CA 2.049 56.949 54.840 0.100 0.000 0.752 96 L CB -1.083 41.035 42.059 0.097 0.000 0.906 96 L HN 0.191 nan 8.230 nan 0.000 0.436 97 A N -0.265 122.654 122.820 0.165 0.000 1.917 97 A HA -0.305 4.015 4.320 0.000 0.000 0.219 97 A C 2.220 179.890 177.584 0.143 0.000 1.182 97 A CA 2.001 54.155 52.037 0.194 0.000 0.633 97 A CB -0.861 18.335 19.000 0.325 0.000 0.819 97 A HN 0.753 nan 8.150 nan 0.000 0.448 98 Q N -0.505 119.381 119.800 0.143 0.000 2.364 98 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 98 Q C 1.451 177.489 176.000 0.063 0.000 0.970 98 Q CA 1.476 57.341 55.803 0.102 0.000 0.888 98 Q CB -0.316 28.483 28.738 0.101 0.000 0.951 98 Q HN 0.803 nan 8.270 nan 0.000 0.469 99 Q N 0.500 120.337 119.800 0.061 0.000 2.444 99 Q HA 0.220 4.561 4.340 0.000 0.000 0.206 99 Q C 0.149 176.168 176.000 0.032 0.000 0.948 99 Q CA 0.026 55.854 55.803 0.042 0.000 0.946 99 Q CB 0.328 29.091 28.738 0.043 0.000 1.027 99 Q HN 0.373 nan 8.270 nan 0.000 0.513 100 L N 0.095 121.335 121.223 0.029 0.000 2.387 100 L HA 0.264 4.604 4.340 0.000 0.000 0.266 100 L C 0.524 177.390 176.870 -0.008 0.000 1.059 100 L CA -0.799 54.048 54.840 0.012 0.000 0.801 100 L CB 1.235 43.297 42.059 0.005 0.000 1.223 100 L HN -0.081 nan 8.230 nan 0.000 0.456 101 S N 0.897 116.586 115.700 -0.017 0.000 2.546 101 S HA 0.087 4.557 4.470 0.000 0.000 0.290 101 S C -1.601 172.960 174.600 -0.064 0.000 1.290 101 S CA -0.953 57.227 58.200 -0.033 0.000 1.069 101 S CB 0.722 63.903 63.200 -0.031 0.000 0.846 101 S HN 0.358 nan 8.310 nan 0.000 0.495 102 P HA -0.038 nan 4.420 nan 0.000 0.221 102 P C 0.987 178.207 177.300 -0.133 0.000 1.145 102 P CA 0.694 63.732 63.100 -0.103 0.000 0.795 102 P CB 0.182 31.834 31.700 -0.080 0.000 0.775 103 E N -1.030 119.106 120.200 -0.107 0.000 2.274 103 E HA -0.036 4.314 4.350 0.000 0.000 0.194 103 E C 0.151 176.670 176.600 -0.134 0.000 0.996 103 E CA 0.581 56.915 56.400 -0.111 0.000 0.840 103 E CB -0.960 28.693 29.700 -0.078 0.000 0.772 103 E HN 0.170 nan 8.360 nan 0.000 0.491 104 T N 1.197 115.671 114.554 -0.133 0.000 2.916 104 T HA 0.070 4.420 4.350 0.000 0.000 0.303 104 T C -0.006 174.562 174.700 -0.221 0.000 1.025 104 T CA -0.460 61.554 62.100 -0.143 0.000 1.142 104 T CB 0.569 69.370 68.868 -0.111 0.000 0.947 104 T HN 0.011 nan 8.240 nan 0.000 0.544 105 L N 5.465 126.549 121.223 -0.232 0.000 2.485 105 L HA 0.233 4.573 4.340 0.000 0.000 0.279 105 L C -0.728 175.938 176.870 -0.341 0.000 1.124 105 L CA -0.127 54.528 54.840 -0.309 0.000 0.888 105 L CB -0.648 41.226 42.059 -0.308 0.000 1.217 105 L HN 0.416 nan 8.230 nan 0.000 0.464 106 I N 7.219 127.548 120.570 -0.402 0.000 2.315 106 I HA 0.284 4.454 4.170 0.000 0.000 0.291 106 I C 0.125 176.060 176.117 -0.304 0.000 1.006 106 I CA -0.509 60.593 61.300 -0.331 0.000 1.265 106 I CB 0.790 38.604 38.000 -0.310 0.000 1.387 106 I HN 0.481 nan 8.210 nan 0.000 0.475 107 I N 5.309 125.720 120.570 -0.265 0.000 2.354 107 I HA 0.227 4.397 4.170 0.000 0.000 0.286 107 I C -0.272 175.886 176.117 0.070 0.000 1.007 107 I CA -0.425 60.773 61.300 -0.170 0.000 1.167 107 I CB 1.350 39.081 38.000 -0.448 0.000 1.320 107 I HN 0.407 nan 8.210 nan 0.000 0.458 108 D N 5.221 125.754 120.400 0.221 0.000 2.349 108 D HA 0.267 4.907 4.640 0.000 0.000 0.232 108 D C 0.509 176.919 176.300 0.184 0.000 1.071 108 D CA -0.459 53.686 54.000 0.241 0.000 0.832 108 D CB 1.463 42.450 40.800 0.312 0.000 1.086 108 D HN 0.524 nan 8.370 nan 0.000 0.504 109 C N 3.110 122.509 119.300 0.165 0.000 2.481 109 C HA 0.305 4.765 4.460 0.000 0.000 0.275 109 C C 1.569 176.633 174.990 0.123 0.000 1.419 109 C CA 0.240 59.337 59.018 0.132 0.000 1.773 109 C CB -1.014 26.801 27.740 0.126 0.000 1.862 109 C HN 0.655 nan 8.230 nan 0.000 0.530 110 G N -0.427 108.449 108.800 0.127 0.000 2.508 110 G HA2 0.460 4.420 3.960 0.000 0.000 0.278 110 G HA3 0.460 4.420 3.960 0.000 0.000 0.278 110 G C 0.926 175.890 174.900 0.107 0.000 1.389 110 G CA 0.444 45.617 45.100 0.122 0.000 1.050 110 G HN 0.362 nan 8.290 nan 0.000 0.522 111 A N -1.458 121.420 122.820 0.098 0.000 2.169 111 A HA 0.193 4.513 4.320 0.000 0.000 0.210 111 A C 1.761 179.289 177.584 -0.094 0.000 1.168 111 A CA 1.153 53.242 52.037 0.087 0.000 0.813 111 A CB -0.071 19.012 19.000 0.139 0.000 0.861 111 A HN 0.439 nan 8.150 nan 0.000 0.481 112 D N -0.161 120.051 120.400 -0.312 0.000 2.158 112 D HA -0.157 4.483 4.640 0.000 0.000 0.197 112 D C 0.509 175.974 176.300 -1.391 0.000 0.995 112 D CA 1.540 54.951 54.000 -0.982 0.000 0.846 112 D CB -0.251 39.930 40.800 -1.031 0.000 0.941 112 D HN 0.526 nan 8.370 nan 0.000 0.456 113 F N -0.635 118.943 119.950 -0.621 0.000 2.668 113 F HA 0.339 4.866 4.527 0.000 0.000 0.301 113 F C 1.851 177.496 175.800 -0.258 0.000 1.106 113 F CA -0.369 57.221 58.000 -0.682 0.000 1.289 113 F CB 0.276 38.494 39.000 -1.302 0.000 1.006 113 F HN -0.231 nan 8.300 nan 0.000 0.535 114 R N -0.133 120.353 120.500 -0.023 0.000 2.080 114 R HA 0.162 4.502 4.340 0.000 0.000 0.222 114 R C 0.476 176.824 176.300 0.080 0.000 1.107 114 R CA 0.675 56.869 56.100 0.157 0.000 0.980 114 R CB 0.106 30.537 30.300 0.220 0.000 0.879 114 R HN 0.188 nan 8.270 nan 0.000 0.439 115 L N 0.504 121.765 121.223 0.062 0.000 2.343 115 L HA 0.178 4.518 4.340 0.000 0.000 0.275 115 L C 1.323 178.243 176.870 0.083 0.000 1.056 115 L CA -0.260 54.617 54.840 0.061 0.000 0.804 115 L CB 1.801 43.940 42.059 0.133 0.000 1.203 115 L HN 0.183 nan 8.230 nan 0.000 0.440 116 T N -4.017 110.544 114.554 0.012 0.000 3.040 116 T HA 0.069 4.419 4.350 0.000 0.000 0.250 116 T C 0.234 174.922 174.700 -0.021 0.000 1.058 116 T CA -0.211 61.909 62.100 0.033 0.000 0.988 116 T CB 0.079 68.953 68.868 0.011 0.000 0.993 116 T HN 0.399 nan 8.240 nan 0.000 0.519 117 D N 0.629 120.961 120.400 -0.113 0.000 2.344 117 D HA 0.648 5.288 4.640 0.000 0.000 0.239 117 D C 0.963 177.075 176.300 -0.313 0.000 1.064 117 D CA -0.416 53.504 54.000 -0.134 0.000 0.829 117 D CB 1.894 42.668 40.800 -0.043 0.000 1.129 117 D HN 0.097 nan 8.370 nan 0.000 0.506 118 A N 3.724 126.350 122.820 -0.323 0.000 1.897 118 A HA 0.047 4.368 4.320 0.000 0.000 0.215 118 A C 2.033 179.595 177.584 -0.037 0.000 1.181 118 A CA 1.666 53.501 52.037 -0.337 0.000 0.620 118 A CB -0.502 18.494 19.000 -0.007 0.000 0.821 118 A HN 0.628 nan 8.150 nan 0.000 0.443 119 A N -0.284 122.537 122.820 0.003 0.000 1.865 119 A HA -0.078 4.242 4.320 0.000 0.000 0.217 119 A C 2.240 179.880 177.584 0.093 0.000 1.191 119 A CA 2.007 54.074 52.037 0.051 0.000 0.623 119 A CB -1.134 17.889 19.000 0.037 0.000 0.826 119 A HN 0.411 nan 8.150 nan 0.000 0.444 120 V N -0.869 119.106 119.914 0.101 0.000 2.255 120 V HA -0.300 3.820 4.120 0.000 0.000 0.247 120 V C 2.301 178.569 176.094 0.291 0.000 1.051 120 V CA 2.034 64.459 62.300 0.207 0.000 1.018 120 V CB -1.060 30.846 31.823 0.137 0.000 0.641 120 V HN 0.861 nan 8.190 nan 0.000 0.445 121 W N 1.512 122.829 121.300 0.028 0.000 2.318 121 W HA -0.229 4.432 4.660 0.000 0.000 0.313 121 W C 2.276 178.911 176.519 0.194 0.000 1.221 121 W CA 2.390 59.792 57.345 0.094 0.000 1.266 121 W CB -0.212 29.184 29.460 -0.107 0.000 1.150 121 W HN 0.438 nan 8.180 nan 0.000 0.496 122 E N -0.151 120.162 120.200 0.188 0.000 2.107 122 E HA -0.202 4.148 4.350 0.000 0.000 0.191 122 E C 2.287 178.870 176.600 -0.028 0.000 0.982 122 E CA 0.814 57.264 56.400 0.083 0.000 0.809 122 E CB -0.562 29.232 29.700 0.156 0.000 0.756 122 E HN 0.230 nan 8.360 nan 0.000 0.459 123 R N 0.238 120.739 120.500 0.003 0.000 2.091 123 R HA -0.148 4.192 4.340 0.000 0.000 0.238 123 R C 1.621 177.776 176.300 -0.243 0.000 1.136 123 R CA 1.502 57.536 56.100 -0.109 0.000 0.959 123 R CB -0.064 30.182 30.300 -0.089 0.000 0.856 123 R HN 0.163 nan 8.270 nan 0.000 0.437 124 F N -2.297 117.545 119.950 -0.180 0.000 2.505 124 F HA 0.083 4.610 4.527 0.000 0.000 0.289 124 F C 1.083 176.549 175.800 -0.558 0.000 1.101 124 F CA 0.356 58.169 58.000 -0.313 0.000 1.446 124 F CB 0.332 39.167 39.000 -0.274 0.000 1.123 124 F HN -0.018 nan 8.300 nan 0.000 0.564 125 Y N -0.612 119.416 120.300 -0.455 0.000 2.444 125 Y HA 0.336 4.886 4.550 0.000 0.000 0.249 125 Y C 1.845 177.482 175.900 -0.438 0.000 1.134 125 Y CA 0.055 57.752 58.100 -0.671 0.000 1.261 125 Y CB 0.080 37.605 38.460 -1.558 0.000 1.143 125 Y HN 0.024 nan 8.280 nan 0.000 0.523 126 G N 1.332 110.016 108.800 -0.194 0.000 2.258 126 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 126 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 126 G C 0.235 175.150 174.900 0.023 0.000 1.021 126 G CA 0.688 45.745 45.100 -0.073 0.000 0.798 126 G HN 0.480 nan 8.290 nan 0.000 0.507 127 S N -2.026 113.735 115.700 0.100 0.000 2.745 127 S HA 0.814 5.284 4.470 0.000 0.000 0.306 127 S C 0.056 174.896 174.600 0.400 0.000 1.137 127 S CA 0.113 58.473 58.200 0.266 0.000 0.900 127 S CB 1.901 65.309 63.200 0.346 0.000 1.176 127 S HN 0.757 nan 8.310 nan 0.000 0.520 128 S N 0.943 116.822 115.700 0.299 0.000 2.549 128 S HA 0.181 4.652 4.470 0.000 0.000 0.279 128 S C -0.109 174.586 174.600 0.159 0.000 1.321 128 S CA -0.370 57.964 58.200 0.222 0.000 1.054 128 S CB -0.428 62.835 63.200 0.104 0.000 0.899 128 S HN 0.692 nan 8.310 nan 0.000 0.497 129 H N 3.110 122.146 119.070 -0.057 0.000 2.848 129 H HA 0.267 4.823 4.556 0.000 0.000 0.317 129 H C 0.811 175.833 175.328 -0.509 0.000 1.046 129 H CA -0.043 55.678 56.048 -0.545 0.000 1.470 129 H CB 0.790 30.395 29.762 -0.263 0.000 1.483 129 H HN 0.735 nan 8.280 nan 0.000 0.548 130 A N 3.954 126.096 122.820 -1.131 0.000 2.218 130 A HA 0.301 4.621 4.320 0.000 0.000 0.209 130 A C 1.278 178.375 177.584 -0.812 0.000 1.168 130 A CA 0.752 52.260 52.037 -0.883 0.000 0.804 130 A CB -0.170 18.183 19.000 -1.079 0.000 0.834 130 A HN 1.131 nan 8.150 nan 0.000 0.482 131 G N -0.952 107.003 108.800 -1.408 0.000 2.548 131 G HA2 0.219 4.179 3.960 0.000 0.000 0.208 131 G HA3 0.219 4.179 3.960 0.000 0.000 0.208 131 G C -0.141 174.518 174.900 -0.402 0.000 1.308 131 G CA 0.000 44.633 45.100 -0.779 0.000 0.924 131 G HN 1.800 nan 8.290 nan 0.000 0.540 132 S N -1.380 114.305 115.700 -0.026 0.000 2.564 132 S HA 0.832 5.302 4.470 0.000 0.000 0.274 132 S C -1.417 173.379 174.600 0.327 0.000 1.124 132 S CA -0.569 57.686 58.200 0.092 0.000 0.869 132 S CB 2.320 65.586 63.200 0.111 0.000 1.105 132 S HN 1.263 nan 8.310 nan 0.000 0.472 133 W N 0.409 121.770 121.300 0.102 0.000 2.799 133 W HA 0.555 5.215 4.660 0.000 0.000 0.349 133 W C -2.860 173.690 176.519 0.053 0.000 1.100 133 W CA -2.491 54.864 57.345 0.016 0.000 1.174 133 W CB -0.178 29.247 29.460 -0.058 0.000 1.427 133 W HN 0.454 nan 8.180 nan 0.000 0.547 134 P HA -0.157 nan 4.420 nan 0.000 0.257 134 P C -0.648 176.788 177.300 0.226 0.000 1.162 134 P CA 0.625 63.821 63.100 0.160 0.000 0.762 134 P CB -0.033 31.697 31.700 0.051 0.000 0.753 135 Y N 3.020 123.363 120.300 0.071 0.000 2.359 135 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 135 Y C 1.476 177.404 175.900 0.047 0.000 1.058 135 Y CA -0.108 58.031 58.100 0.065 0.000 1.244 135 Y CB 0.506 38.990 38.460 0.041 0.000 1.187 135 Y HN 0.490 nan 8.280 nan 0.000 0.510 136 G N 6.671 115.347 108.800 -0.206 0.000 3.471 136 G HA2 0.210 4.170 3.960 0.000 0.000 0.254 136 G HA3 0.210 4.170 3.960 0.000 0.000 0.254 136 G C -0.714 174.076 174.900 -0.183 0.000 1.199 136 G CA -0.212 44.800 45.100 -0.147 0.000 1.683 136 G HN 0.427 nan 8.290 nan 0.000 0.625 137 L N 0.876 122.017 121.223 -0.135 0.000 2.426 137 L HA 0.477 4.817 4.340 0.000 0.000 0.255 137 L C -1.689 175.214 176.870 0.056 0.000 1.080 137 L CA -2.956 51.863 54.840 -0.035 0.000 0.960 137 L CB 1.699 43.769 42.059 0.020 0.000 1.326 137 L HN -0.086 nan 8.230 nan 0.000 0.441 138 P HA -0.159 nan 4.420 nan 0.000 0.217 138 P C 0.716 178.079 177.300 0.104 0.000 1.148 138 P CA 1.206 64.356 63.100 0.083 0.000 0.828 138 P CB 0.533 32.298 31.700 0.108 0.000 0.783 139 E N -1.192 119.101 120.200 0.154 0.000 2.274 139 E HA -0.002 4.348 4.350 0.000 0.000 0.194 139 E C 0.681 177.360 176.600 0.133 0.000 0.996 139 E CA 0.136 56.677 56.400 0.234 0.000 0.840 139 E CB -0.441 29.481 29.700 0.370 0.000 0.772 139 E HN 0.236 nan 8.360 nan 0.000 0.491 140 L N 2.399 123.615 121.223 -0.012 0.000 2.490 140 L HA 0.090 4.430 4.340 0.000 0.000 0.274 140 L C -2.038 174.648 176.870 -0.306 0.000 1.201 140 L CA -1.671 52.962 54.840 -0.344 0.000 0.869 140 L CB 0.312 42.285 42.059 -0.143 0.000 1.123 140 L HN -0.110 nan 8.230 nan 0.000 0.484 141 P HA -0.031 nan 4.420 nan 0.000 0.261 141 P C 0.668 177.885 177.300 -0.139 0.000 1.173 141 P CA 0.914 63.865 63.100 -0.247 0.000 0.760 141 P CB 0.545 32.084 31.700 -0.269 0.000 0.783 142 G N 2.717 111.473 108.800 -0.073 0.000 2.212 142 G HA2 -0.362 3.598 3.960 0.000 0.000 0.266 142 G HA3 -0.362 3.598 3.960 0.000 0.000 0.266 142 G C 1.111 176.000 174.900 -0.019 0.000 0.978 142 G CA 0.514 45.590 45.100 -0.040 0.000 0.632 142 G HN 0.683 nan 8.290 nan 0.000 0.537 143 A N -0.024 122.787 122.820 -0.015 0.000 1.935 143 A HA 0.358 4.678 4.320 0.000 0.000 0.214 143 A C 2.100 179.701 177.584 0.027 0.000 1.178 143 A CA 1.957 54.008 52.037 0.024 0.000 0.640 143 A CB -0.370 18.662 19.000 0.054 0.000 0.825 143 A HN 0.502 nan 8.150 nan 0.000 0.447 144 R N 0.005 120.519 120.500 0.024 0.000 2.091 144 R HA -0.175 4.165 4.340 0.000 0.000 0.238 144 R C 1.298 177.607 176.300 0.015 0.000 1.136 144 R CA 1.887 58.005 56.100 0.030 0.000 0.959 144 R CB -0.307 30.017 30.300 0.041 0.000 0.856 144 R HN 0.423 nan 8.270 nan 0.000 0.437 145 D N 0.470 120.875 120.400 0.008 0.000 2.149 145 D HA -0.178 4.462 4.640 0.000 0.000 0.198 145 D C 1.755 178.051 176.300 -0.007 0.000 0.990 145 D CA 1.321 55.321 54.000 -0.000 0.000 0.839 145 D CB -0.151 40.647 40.800 -0.003 0.000 0.948 145 D HN 0.477 nan 8.370 nan 0.000 0.460 146 Q N -0.358 119.441 119.800 -0.002 0.000 2.435 146 Q HA 0.075 4.416 4.340 0.000 0.000 0.207 146 Q C 2.091 178.079 176.000 -0.020 0.000 0.956 146 Q CA 0.291 56.090 55.803 -0.008 0.000 0.917 146 Q CB 0.317 29.060 28.738 0.009 0.000 0.997 146 Q HN 0.318 nan 8.270 nan 0.000 0.497 147 L N -0.146 121.068 121.223 -0.015 0.000 2.354 147 L HA 0.088 4.428 4.340 0.000 0.000 0.212 147 L C 0.680 177.520 176.870 -0.049 0.000 1.091 147 L CA -0.002 54.820 54.840 -0.030 0.000 0.828 147 L CB 0.187 42.240 42.059 -0.009 0.000 0.973 147 L HN 0.010 nan 8.230 nan 0.000 0.461 148 R N 0.891 121.372 120.500 -0.033 0.000 2.458 148 R HA 0.113 4.453 4.340 0.000 0.000 0.303 148 R C 1.147 177.409 176.300 -0.062 0.000 1.013 148 R CA 0.751 56.828 56.100 -0.038 0.000 1.026 148 R CB -0.030 30.259 30.300 -0.018 0.000 0.948 148 R HN 0.331 nan 8.270 nan 0.000 0.417 149 G N 2.475 111.223 108.800 -0.086 0.000 2.180 149 G HA2 -0.354 3.607 3.960 0.000 0.000 0.263 149 G HA3 -0.354 3.607 3.960 0.000 0.000 0.263 149 G C 0.485 175.306 174.900 -0.133 0.000 0.989 149 G CA 0.923 45.958 45.100 -0.109 0.000 0.692 149 G HN 0.649 nan 8.290 nan 0.000 0.526 150 T N -0.935 113.535 114.554 -0.140 0.000 2.802 150 T HA 0.452 4.802 4.350 0.000 0.000 0.305 150 T C 1.514 176.074 174.700 -0.233 0.000 1.053 150 T CA 0.297 62.291 62.100 -0.177 0.000 1.058 150 T CB 0.349 69.115 68.868 -0.171 0.000 0.988 150 T HN 0.174 nan 8.240 nan 0.000 0.539 151 R N 1.648 121.972 120.500 -0.293 0.000 2.476 151 R HA 0.284 4.624 4.340 0.000 0.000 0.276 151 R C -0.120 175.866 176.300 -0.523 0.000 0.941 151 R CA -0.047 55.841 56.100 -0.353 0.000 1.088 151 R CB 0.325 30.438 30.300 -0.312 0.000 1.216 151 R HN 0.409 nan 8.270 nan 0.000 0.533 152 R N 0.425 120.560 120.500 -0.609 0.000 2.574 152 R HA 0.540 4.880 4.340 0.000 0.000 0.288 152 R C -0.699 175.325 176.300 -0.460 0.000 1.004 152 R CA -0.593 54.930 56.100 -0.962 0.000 0.895 152 R CB 2.036 31.290 30.300 -1.744 0.000 1.191 152 R HN -0.062 nan 8.270 nan 0.000 0.444 153 I N 1.327 121.777 120.570 -0.200 0.000 2.512 153 I HA 0.359 4.529 4.170 0.000 0.000 0.287 153 I C -0.257 176.041 176.117 0.300 0.000 1.069 153 I CA -0.818 60.508 61.300 0.045 0.000 1.056 153 I CB 2.310 40.283 38.000 -0.045 0.000 1.229 153 I HN 0.611 nan 8.210 nan 0.000 0.429 154 A N 6.855 129.886 122.820 0.351 0.000 2.316 154 A HA 0.560 4.881 4.320 0.000 0.000 0.311 154 A C -0.080 177.560 177.584 0.092 0.000 1.339 154 A CA -0.391 51.823 52.037 0.295 0.000 0.960 154 A CB 0.070 19.273 19.000 0.339 0.000 1.152 154 A HN 0.473 nan 8.150 nan 0.000 0.547 155 V N 5.592 125.539 119.914 0.054 0.000 2.585 155 V HA 0.082 4.203 4.120 0.000 0.000 0.296 155 V C -1.834 174.154 176.094 -0.176 0.000 1.035 155 V CA -0.778 61.483 62.300 -0.066 0.000 1.084 155 V CB 0.463 32.294 31.823 0.014 0.000 0.953 155 V HN 0.726 nan 8.190 nan 0.000 0.483 156 P HA 0.139 nan 4.420 nan 0.000 0.269 156 P C 0.406 177.610 177.300 -0.159 0.000 1.217 156 P CA 0.211 63.028 63.100 -0.471 0.000 0.783 156 P CB 0.422 31.787 31.700 -0.558 0.000 0.898 157 G N -0.183 108.527 108.800 -0.150 0.000 2.634 157 G HA2 0.159 4.119 3.960 0.000 0.000 0.255 157 G HA3 0.159 4.119 3.960 0.000 0.000 0.255 157 G C 1.327 176.110 174.900 -0.196 0.000 1.205 157 G CA -0.288 44.642 45.100 -0.284 0.000 0.884 157 G HN 0.732 nan 8.290 nan 0.000 0.549 158 C N -1.381 117.873 119.300 -0.076 0.000 2.466 158 C HA 0.055 4.515 4.460 0.000 0.000 0.278 158 C C 2.179 177.135 174.990 -0.057 0.000 1.288 158 C CA 0.579 59.548 59.018 -0.083 0.000 1.722 158 C CB -1.425 26.236 27.740 -0.131 0.000 2.017 158 C HN 0.612 nan 8.230 nan 0.000 0.488 159 Y N 2.468 122.836 120.300 0.113 0.000 2.220 159 Y HA 0.109 4.659 4.550 0.000 0.000 0.291 159 Y C 0.160 176.010 175.900 -0.084 0.000 1.129 159 Y CA 1.279 59.416 58.100 0.062 0.000 1.161 159 Y CB -2.139 36.385 38.460 0.106 0.000 0.997 159 Y HN 0.245 nan 8.280 nan 0.000 0.522 160 P HA -0.155 nan 4.420 nan 0.000 0.216 160 P C 1.540 178.880 177.300 0.068 0.000 1.153 160 P CA 2.404 65.493 63.100 -0.018 0.000 0.858 160 P CB -0.125 31.558 31.700 -0.028 0.000 0.789 161 T N -0.598 113.984 114.554 0.047 0.000 2.684 161 T HA -0.168 4.182 4.350 0.000 0.000 0.267 161 T C 1.898 176.659 174.700 0.101 0.000 1.036 161 T CA 1.793 63.933 62.100 0.066 0.000 1.148 161 T CB -1.000 67.871 68.868 0.004 0.000 0.863 161 T HN 0.064 nan 8.240 nan 0.000 0.436 162 A N 1.454 124.331 122.820 0.096 0.000 1.877 162 A HA 0.170 4.490 4.320 0.000 0.000 0.216 162 A C 2.659 180.328 177.584 0.141 0.000 1.186 162 A CA 1.892 53.998 52.037 0.116 0.000 0.620 162 A CB -1.191 17.889 19.000 0.133 0.000 0.822 162 A HN 0.507 nan 8.150 nan 0.000 0.443 163 A N -0.372 122.529 122.820 0.136 0.000 1.902 163 A HA -0.019 4.301 4.320 0.000 0.000 0.217 163 A C 2.185 179.873 177.584 0.174 0.000 1.181 163 A CA 1.486 53.603 52.037 0.133 0.000 0.623 163 A CB -0.617 18.422 19.000 0.066 0.000 0.818 163 A HN 0.465 nan 8.150 nan 0.000 0.443 164 L N -0.698 120.641 121.223 0.193 0.000 2.093 164 L HA -0.147 4.193 4.340 0.000 0.000 0.208 164 L C 2.475 179.587 176.870 0.403 0.000 1.085 164 L CA 0.917 55.931 54.840 0.290 0.000 0.755 164 L CB -0.463 41.768 42.059 0.287 0.000 0.904 164 L HN 0.368 nan 8.230 nan 0.000 0.435 165 L N -0.676 120.747 121.223 0.333 0.000 2.141 165 L HA -0.129 4.211 4.340 0.000 0.000 0.209 165 L C 2.776 179.822 176.870 0.293 0.000 1.094 165 L CA 0.892 55.930 54.840 0.330 0.000 0.763 165 L CB -0.609 41.572 42.059 0.204 0.000 0.908 165 L HN 0.220 nan 8.230 nan 0.000 0.437 166 A N -0.263 122.712 122.820 0.257 0.000 1.930 166 A HA -0.031 4.289 4.320 0.000 0.000 0.215 166 A C 2.146 179.966 177.584 0.394 0.000 1.176 166 A CA 1.179 53.380 52.037 0.274 0.000 0.632 166 A CB -0.243 18.858 19.000 0.168 0.000 0.819 166 A HN 0.359 nan 8.150 nan 0.000 0.445 167 L N -1.548 119.863 121.223 0.314 0.000 2.425 167 L HA 0.102 4.442 4.340 0.000 0.000 0.215 167 L C 2.334 179.321 176.870 0.195 0.000 1.065 167 L CA 0.564 55.597 54.840 0.320 0.000 0.842 167 L CB -0.340 41.874 42.059 0.259 0.000 1.033 167 L HN 0.562 nan 8.230 nan 0.000 0.474 168 F N 1.394 121.431 119.950 0.146 0.000 2.126 168 F HA -0.013 4.514 4.527 0.000 0.000 0.299 168 F C -0.800 174.928 175.800 -0.120 0.000 1.096 168 F CA 0.650 58.666 58.000 0.025 0.000 1.255 168 F CB -2.538 36.486 39.000 0.039 0.000 0.997 168 F HN 0.030 nan 8.300 nan 0.000 0.479 169 P HA -0.053 nan 4.420 nan 0.000 0.217 169 P C 1.796 178.775 177.300 -0.535 0.000 1.151 169 P CA 2.394 64.966 63.100 -0.880 0.000 0.828 169 P CB -0.271 30.365 31.700 -1.774 0.000 0.788 170 A N -0.654 121.928 122.820 -0.398 0.000 1.898 170 A HA -0.156 4.164 4.320 0.000 0.000 0.216 170 A C 2.115 179.601 177.584 -0.164 0.000 1.181 170 A CA 1.379 53.264 52.037 -0.253 0.000 0.620 170 A CB -1.590 17.145 19.000 -0.440 0.000 0.819 170 A HN 0.145 nan 8.150 nan 0.000 0.442 171 L N -0.492 120.690 121.223 -0.067 0.000 2.072 171 L HA 0.094 4.434 4.340 0.000 0.000 0.205 171 L C 2.686 179.555 176.870 -0.001 0.000 1.079 171 L CA 1.889 56.722 54.840 -0.011 0.000 0.752 171 L CB -0.779 41.312 42.059 0.053 0.000 0.906 171 L HN 0.325 nan 8.230 nan 0.000 0.436 172 A N -0.377 122.461 122.820 0.030 0.000 1.940 172 A HA -0.110 4.210 4.320 0.000 0.000 0.219 172 A C 2.241 179.814 177.584 -0.019 0.000 1.176 172 A CA 1.612 53.666 52.037 0.028 0.000 0.631 172 A CB -1.060 17.994 19.000 0.090 0.000 0.814 172 A HN 0.505 nan 8.150 nan 0.000 0.446 173 A N -1.502 121.283 122.820 -0.059 0.000 2.235 173 A HA 0.276 4.596 4.320 0.000 0.000 0.208 173 A C 0.800 178.348 177.584 -0.060 0.000 1.172 173 A CA 1.123 53.120 52.037 -0.068 0.000 0.786 173 A CB -0.540 18.401 19.000 -0.099 0.000 0.804 173 A HN 0.584 nan 8.150 nan 0.000 0.479 174 D N -2.051 118.317 120.400 -0.052 0.000 2.837 174 D HA -0.160 4.480 4.640 0.000 0.000 0.230 174 D C 0.402 176.666 176.300 -0.060 0.000 1.152 174 D CA 0.943 54.916 54.000 -0.044 0.000 0.736 174 D CB -1.555 39.227 40.800 -0.029 0.000 1.084 174 D HN 0.477 nan 8.370 nan 0.000 0.429 175 L N -0.348 120.817 121.223 -0.097 0.000 2.592 175 L HA 0.247 4.587 4.340 0.000 0.000 0.227 175 L C 1.221 178.005 176.870 -0.144 0.000 1.127 175 L CA 0.155 54.923 54.840 -0.121 0.000 0.884 175 L CB -0.317 41.649 42.059 -0.155 0.000 1.065 175 L HN 0.293 nan 8.230 nan 0.000 0.457 176 I N -5.337 115.162 120.570 -0.119 0.000 2.994 176 I HA 0.458 4.628 4.170 0.000 0.000 0.306 176 I C -0.597 175.509 176.117 -0.019 0.000 1.195 176 I CA -1.032 60.221 61.300 -0.078 0.000 1.001 176 I CB 1.959 39.892 38.000 -0.112 0.000 1.244 176 I HN -0.261 nan 8.210 nan 0.000 0.437 177 E N 3.228 123.438 120.200 0.016 0.000 2.374 177 E HA 0.246 4.596 4.350 0.000 0.000 0.260 177 E C -2.010 174.612 176.600 0.036 0.000 1.101 177 E CA -1.544 54.870 56.400 0.024 0.000 0.907 177 E CB 0.796 30.515 29.700 0.032 0.000 1.014 177 E HN 0.492 nan 8.360 nan 0.000 0.427 178 P HA 0.141 nan 4.420 nan 0.000 0.262 178 P C -0.393 176.936 177.300 0.048 0.000 1.304 178 P CA 0.085 63.210 63.100 0.041 0.000 0.859 178 P CB 0.353 32.071 31.700 0.030 0.000 1.310 179 A N 1.204 124.053 122.820 0.048 0.000 2.437 179 A HA 0.450 4.770 4.320 0.000 0.000 0.303 179 A C 0.489 178.113 177.584 0.067 0.000 1.324 179 A CA -0.385 51.683 52.037 0.053 0.000 0.983 179 A CB -0.373 18.654 19.000 0.044 0.000 1.142 179 A HN 0.132 nan 8.150 nan 0.000 0.541 180 V N 0.850 120.809 119.914 0.076 0.000 2.850 180 V HA 0.888 5.008 4.120 0.000 0.000 0.315 180 V C -0.050 176.096 176.094 0.085 0.000 1.064 180 V CA -0.390 61.966 62.300 0.094 0.000 0.979 180 V CB 1.731 33.622 31.823 0.112 0.000 1.039 180 V HN 0.565 nan 8.190 nan 0.000 0.452 181 T N 2.865 117.470 114.554 0.085 0.000 2.812 181 T HA 0.662 5.012 4.350 0.000 0.000 0.282 181 T C -0.724 174.027 174.700 0.085 0.000 0.990 181 T CA -0.326 61.817 62.100 0.072 0.000 0.960 181 T CB 1.456 70.350 68.868 0.044 0.000 0.948 181 T HN 0.748 nan 8.240 nan 0.000 0.438 182 V N 3.983 123.966 119.914 0.115 0.000 2.444 182 V HA 0.520 4.640 4.120 0.000 0.000 0.294 182 V C -0.515 175.631 176.094 0.087 0.000 1.022 182 V CA -0.728 61.663 62.300 0.152 0.000 0.850 182 V CB 1.901 33.884 31.823 0.266 0.000 0.992 182 V HN 0.716 nan 8.190 nan 0.000 0.426 183 V N 4.275 124.204 119.914 0.026 0.000 2.350 183 V HA 0.805 4.925 4.120 0.000 0.000 0.285 183 V C 0.233 176.316 176.094 -0.017 0.000 1.014 183 V CA -0.467 61.792 62.300 -0.067 0.000 0.831 183 V CB 1.565 33.344 31.823 -0.073 0.000 1.000 183 V HN 0.954 nan 8.190 nan 0.000 0.433 184 A N 4.829 127.617 122.820 -0.053 0.000 2.318 184 A HA 0.854 5.174 4.320 0.000 0.000 0.317 184 A C -0.377 177.266 177.584 0.099 0.000 1.159 184 A CA -0.628 51.469 52.037 0.100 0.000 0.799 184 A CB 1.640 20.839 19.000 0.331 0.000 1.194 184 A HN 1.245 nan 8.150 nan 0.000 0.479 185 V N 0.924 120.923 119.914 0.141 0.000 2.465 185 V HA 0.813 4.933 4.120 0.000 0.000 0.279 185 V C 0.143 176.369 176.094 0.221 0.000 1.045 185 V CA -0.191 62.195 62.300 0.144 0.000 0.938 185 V CB 1.080 32.952 31.823 0.082 0.000 0.986 185 V HN 0.924 nan 8.190 nan 0.000 0.467 186 S N 3.435 119.286 115.700 0.251 0.000 2.521 186 S HA 0.768 5.238 4.470 0.000 0.000 0.295 186 S C 0.412 175.080 174.600 0.114 0.000 1.098 186 S CA 0.070 58.392 58.200 0.202 0.000 0.999 186 S CB 1.299 64.673 63.200 0.289 0.000 1.034 186 S HN 1.694 nan 8.310 nan 0.000 0.483 187 G N 1.654 110.481 108.800 0.046 0.000 2.720 187 G HA2 0.214 4.175 3.960 0.000 0.000 0.237 187 G HA3 0.214 4.175 3.960 0.000 0.000 0.237 187 G C 1.143 176.051 174.900 0.012 0.000 1.239 187 G CA 0.322 45.428 45.100 0.009 0.000 0.847 187 G HN 1.022 nan 8.290 nan 0.000 0.593 188 T N -2.654 111.895 114.554 -0.009 0.000 3.081 188 T HA -0.041 4.309 4.350 0.000 0.000 0.255 188 T C 2.359 177.065 174.700 0.010 0.000 1.113 188 T CA 1.091 63.194 62.100 0.006 0.000 1.082 188 T CB -0.190 68.681 68.868 0.004 0.000 0.939 188 T HN 0.700 nan 8.240 nan 0.000 0.506 189 S N 1.153 116.809 115.700 -0.073 0.000 2.469 189 S HA 0.072 4.542 4.470 0.000 0.000 0.238 189 S C 2.210 176.849 174.600 0.064 0.000 0.998 189 S CA 0.743 58.865 58.200 -0.130 0.000 0.957 189 S CB -1.127 61.812 63.200 -0.435 0.000 0.764 189 S HN 0.624 nan 8.310 nan 0.000 0.514 190 G N 0.426 109.249 108.800 0.037 0.000 2.744 190 G HA2 0.338 4.298 3.960 0.000 0.000 0.211 190 G HA3 0.338 4.298 3.960 0.000 0.000 0.211 190 G C 1.237 176.208 174.900 0.118 0.000 1.143 190 G CA 0.307 45.443 45.100 0.060 0.000 0.788 190 G HN 0.738 nan 8.290 nan 0.000 0.534 191 A N -0.490 122.399 122.820 0.116 0.000 2.218 191 A HA 0.573 4.894 4.320 0.000 0.000 0.209 191 A C 1.421 179.064 177.584 0.099 0.000 1.168 191 A CA 1.184 53.275 52.037 0.089 0.000 0.804 191 A CB -0.306 18.702 19.000 0.013 0.000 0.834 191 A HN 1.660 nan 8.150 nan 0.000 0.482 192 G N -1.072 107.821 108.800 0.155 0.000 2.655 192 G HA2 -0.113 3.847 3.960 0.000 0.000 0.680 192 G HA3 -0.113 3.847 3.960 0.000 0.000 0.680 192 G C 0.053 174.982 174.900 0.049 0.000 1.302 192 G CA -0.106 45.054 45.100 0.100 0.000 0.872 192 G HN 0.492 nan 8.290 nan 0.000 0.540 193 R N 0.025 120.406 120.500 -0.197 0.000 2.546 193 R HA 0.573 4.913 4.340 0.000 0.000 0.320 193 R C 1.040 177.246 176.300 -0.157 0.000 1.021 193 R CA 0.691 56.573 56.100 -0.363 0.000 1.088 193 R CB -0.322 29.474 30.300 -0.839 0.000 1.278 193 R HN 1.178 nan 8.270 nan 0.000 0.557 194 A N 0.522 123.303 122.820 -0.066 0.000 2.328 194 A HA 0.561 4.881 4.320 0.000 0.000 0.284 194 A C 0.085 177.672 177.584 0.005 0.000 1.160 194 A CA -0.359 51.669 52.037 -0.014 0.000 0.818 194 A CB 0.765 19.786 19.000 0.035 0.000 1.087 194 A HN 0.386 nan 8.150 nan 0.000 0.504 195 A N 3.360 126.185 122.820 0.008 0.000 2.797 195 A HA 0.495 4.815 4.320 0.000 0.000 0.296 195 A C 0.877 178.469 177.584 0.013 0.000 1.580 195 A CA 0.471 52.515 52.037 0.012 0.000 1.277 195 A CB -1.234 17.772 19.000 0.010 0.000 1.101 195 A HN 1.295 nan 8.150 nan 0.000 0.562 196 T N -1.228 113.333 114.554 0.012 0.000 2.943 196 T HA 0.393 4.743 4.350 0.000 0.000 0.284 196 T C 1.275 175.976 174.700 0.002 0.000 1.015 196 T CA 0.184 62.287 62.100 0.006 0.000 1.042 196 T CB 1.092 69.961 68.868 0.002 0.000 1.055 196 T HN 0.289 nan 8.240 nan 0.000 0.500 197 T N 1.723 116.277 114.554 -0.000 0.000 2.665 197 T HA -0.155 4.195 4.350 0.000 0.000 0.268 197 T C 1.473 176.170 174.700 -0.005 0.000 1.035 197 T CA 2.137 64.236 62.100 -0.002 0.000 1.151 197 T CB -0.626 68.241 68.868 -0.002 0.000 0.862 197 T HN 0.941 nan 8.240 nan 0.000 0.438 198 D N 0.811 121.204 120.400 -0.012 0.000 2.363 198 D HA -0.012 4.628 4.640 0.000 0.000 0.226 198 D C 1.510 177.795 176.300 -0.026 0.000 1.020 198 D CA 0.340 54.328 54.000 -0.020 0.000 0.892 198 D CB -0.549 40.233 40.800 -0.029 0.000 0.900 198 D HN 0.373 nan 8.370 nan 0.000 0.531 199 L N -0.311 120.903 121.223 -0.016 0.000 2.640 199 L HA 0.237 4.577 4.340 0.000 0.000 0.230 199 L C 0.942 177.817 176.870 0.010 0.000 1.123 199 L CA -0.319 54.518 54.840 -0.005 0.000 0.900 199 L CB 0.174 42.236 42.059 0.005 0.000 1.146 199 L HN -0.016 nan 8.230 nan 0.000 0.484 200 L N 0.286 121.514 121.223 0.007 0.000 2.514 200 L HA -0.005 4.335 4.340 0.000 0.000 0.280 200 L C 1.795 178.670 176.870 0.009 0.000 1.223 200 L CA 0.248 55.094 54.840 0.011 0.000 0.864 200 L CB 0.823 42.886 42.059 0.007 0.000 1.118 200 L HN 0.167 nan 8.230 nan 0.000 0.494 201 G N 2.222 111.030 108.800 0.013 0.000 2.529 201 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 201 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 201 G C 1.542 176.445 174.900 0.005 0.000 1.177 201 G CA 0.940 46.045 45.100 0.009 0.000 0.773 201 G HN 0.856 nan 8.290 nan 0.000 0.573 202 A N 0.608 123.431 122.820 0.004 0.000 1.978 202 A HA -0.054 4.267 4.320 0.000 0.000 0.220 202 A C 2.254 179.838 177.584 0.001 0.000 1.170 202 A CA 2.020 54.059 52.037 0.002 0.000 0.636 202 A CB -0.262 18.739 19.000 0.002 0.000 0.810 202 A HN 0.444 nan 8.150 nan 0.000 0.448 203 E N -0.081 120.120 120.200 0.001 0.000 2.072 203 E HA -0.114 4.236 4.350 0.000 0.000 0.190 203 E C 2.257 178.856 176.600 -0.001 0.000 0.982 203 E CA 1.673 58.072 56.400 -0.001 0.000 0.803 203 E CB -0.692 29.006 29.700 -0.003 0.000 0.755 203 E HN 0.676 nan 8.360 nan 0.000 0.453 204 V N -0.278 119.636 119.914 -0.001 0.000 2.535 204 V HA 0.063 4.183 4.120 0.000 0.000 0.246 204 V C 1.585 177.680 176.094 0.001 0.000 1.045 204 V CA 0.259 62.559 62.300 -0.001 0.000 1.058 204 V CB -0.543 31.278 31.823 -0.002 0.000 0.689 204 V HN -0.022 nan 8.190 nan 0.000 0.461 205 I N 2.538 123.109 120.570 0.001 0.000 2.752 205 I HA 0.354 4.524 4.170 0.000 0.000 0.289 205 I C 1.623 177.741 176.117 0.001 0.000 1.197 205 I CA 1.559 62.859 61.300 0.000 0.000 1.432 205 I CB 0.233 38.232 38.000 -0.000 0.000 1.359 205 I HN 0.564 nan 8.210 nan 0.000 0.571 206 G N 3.889 112.690 108.800 0.001 0.000 2.168 206 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 206 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 206 G C 0.242 175.145 174.900 0.003 0.000 0.977 206 G CA 0.430 45.532 45.100 0.002 0.000 0.659 206 G HN 0.706 nan 8.290 nan 0.000 0.533 207 S N -0.745 114.958 115.700 0.005 0.000 2.536 207 S HA 0.880 5.351 4.470 0.000 0.000 0.287 207 S C -0.092 174.515 174.600 0.012 0.000 1.101 207 S CA 0.634 58.838 58.200 0.007 0.000 0.950 207 S CB 1.706 64.909 63.200 0.005 0.000 1.056 207 S HN 1.796 nan 8.310 nan 0.000 0.481 208 A N 3.526 126.356 122.820 0.015 0.000 2.401 208 A HA 0.958 5.278 4.320 0.000 0.000 0.310 208 A C -0.762 176.839 177.584 0.029 0.000 1.075 208 A CA -0.957 51.095 52.037 0.025 0.000 0.746 208 A CB 1.219 20.232 19.000 0.023 0.000 1.277 208 A HN 0.950 nan 8.150 nan 0.000 0.425 209 R N 1.108 121.637 120.500 0.050 0.000 2.535 209 R HA 0.701 5.041 4.340 0.000 0.000 0.274 209 R C -0.553 175.813 176.300 0.111 0.000 1.090 209 R CA -0.310 55.828 56.100 0.062 0.000 0.930 209 R CB 1.360 31.694 30.300 0.056 0.000 1.223 209 R HN 1.071 nan 8.270 nan 0.000 0.441 210 A N 3.080 125.936 122.820 0.060 0.000 2.386 210 A HA 0.526 4.846 4.320 0.000 0.000 0.248 210 A C -0.793 176.871 177.584 0.133 0.000 1.082 210 A CA -0.230 51.819 52.037 0.020 0.000 0.789 210 A CB 0.092 19.045 19.000 -0.078 0.000 1.025 210 A HN 0.803 nan 8.150 nan 0.000 0.490 211 Y N -1.698 118.555 120.300 -0.078 0.000 2.689 211 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 211 Y C -0.044 175.834 175.900 -0.036 0.000 1.190 211 Y CA -1.593 56.484 58.100 -0.038 0.000 1.063 211 Y CB 0.636 39.098 38.460 0.004 0.000 1.294 211 Y HN 0.591 nan 8.280 nan 0.000 0.466 212 N N 1.076 119.805 118.700 0.049 0.000 2.686 212 N HA -0.220 4.520 4.740 0.000 0.000 0.261 212 N C -0.728 174.709 175.510 -0.122 0.000 1.001 212 N CA 1.332 54.376 53.050 -0.010 0.000 0.764 212 N CB -1.189 37.345 38.487 0.079 0.000 0.898 212 N HN 0.830 nan 8.380 nan 0.000 0.544 213 I N -4.528 115.974 120.570 -0.113 0.000 3.062 213 I HA 0.653 4.823 4.170 0.000 0.000 0.318 213 I C 1.229 177.305 176.117 -0.069 0.000 1.026 213 I CA -0.562 60.652 61.300 -0.144 0.000 1.096 213 I CB 1.260 39.184 38.000 -0.128 0.000 1.348 213 I HN 0.151 nan 8.210 nan 0.000 0.543 214 A N 2.446 125.227 122.820 -0.064 0.000 2.869 214 A HA 0.015 4.335 4.320 0.000 0.000 0.280 214 A C 1.405 179.004 177.584 0.025 0.000 1.458 214 A CA 1.165 53.190 52.037 -0.019 0.000 0.776 214 A CB -2.303 16.684 19.000 -0.022 0.000 1.028 214 A HN 2.685 nan 8.150 nan 0.000 0.547 215 G N -3.619 105.221 108.800 0.067 0.000 2.176 215 G HA2 -0.056 3.904 3.960 0.000 0.000 0.232 215 G HA3 -0.056 3.904 3.960 0.000 0.000 0.232 215 G C 1.695 176.734 174.900 0.233 0.000 0.986 215 G CA 1.332 46.528 45.100 0.161 0.000 0.643 215 G HN 2.231 nan 8.290 nan 0.000 0.522 216 V N -1.754 118.243 119.914 0.137 0.000 2.951 216 V HA 0.279 4.399 4.120 0.000 0.000 0.255 216 V C 1.303 177.504 176.094 0.178 0.000 1.088 216 V CA 1.223 63.591 62.300 0.114 0.000 1.109 216 V CB -0.348 31.477 31.823 0.004 0.000 0.724 216 V HN 0.526 nan 8.190 nan 0.000 0.471 217 H N 1.605 120.737 119.070 0.104 0.000 2.886 217 H HA 0.242 4.798 4.556 0.000 0.000 0.329 217 H C 1.238 176.635 175.328 0.115 0.000 1.044 217 H CA 0.618 56.719 56.048 0.088 0.000 1.456 217 H CB 0.963 30.765 29.762 0.065 0.000 1.464 217 H HN 0.352 nan 8.280 nan 0.000 0.573 218 R N 2.756 123.192 120.500 -0.106 0.000 2.237 218 R HA -0.062 4.278 4.340 0.000 0.000 0.219 218 R C 1.504 177.895 176.300 0.151 0.000 1.080 218 R CA 0.677 56.707 56.100 -0.117 0.000 0.995 218 R CB 0.082 30.117 30.300 -0.441 0.000 0.875 218 R HN 0.754 nan 8.270 nan 0.000 0.462 219 H N -1.057 118.215 119.070 0.337 0.000 2.529 219 H HA 0.020 4.576 4.556 0.000 0.000 0.277 219 H C 1.530 176.777 175.328 -0.134 0.000 0.999 219 H CA 0.671 56.797 56.048 0.130 0.000 1.256 219 H CB 0.441 30.295 29.762 0.153 0.000 1.402 219 H HN 0.145 nan 8.280 nan 0.000 0.566 220 T N 1.892 116.466 114.554 0.032 0.000 2.622 220 T HA -0.112 4.238 4.350 0.000 0.000 0.266 220 T C -0.563 174.035 174.700 -0.169 0.000 1.047 220 T CA 1.388 63.454 62.100 -0.057 0.000 1.159 220 T CB -1.041 67.897 68.868 0.117 0.000 0.863 220 T HN 0.460 nan 8.240 nan 0.000 0.422 221 P HA -0.019 nan 4.420 nan 0.000 0.226 221 P C 1.205 178.403 177.300 -0.170 0.000 1.153 221 P CA 1.052 63.964 63.100 -0.314 0.000 0.777 221 P CB 0.080 31.406 31.700 -0.624 0.000 0.794 222 E N 0.249 120.371 120.200 -0.130 0.000 2.086 222 E HA -0.065 4.285 4.350 0.000 0.000 0.190 222 E C 2.115 178.662 176.600 -0.089 0.000 0.975 222 E CA 0.426 56.778 56.400 -0.080 0.000 0.813 222 E CB -0.401 29.295 29.700 -0.006 0.000 0.768 222 E HN 0.110 nan 8.360 nan 0.000 0.457 223 I N 1.403 121.914 120.570 -0.098 0.000 2.118 223 I HA -0.313 3.857 4.170 0.000 0.000 0.241 223 I C 2.647 178.737 176.117 -0.045 0.000 1.070 223 I CA 1.268 62.523 61.300 -0.076 0.000 1.327 223 I CB -0.474 37.445 38.000 -0.136 0.000 1.034 223 I HN 0.179 nan 8.210 nan 0.000 0.405 224 A N -0.003 122.786 122.820 -0.052 0.000 1.908 224 A HA -0.311 4.010 4.320 0.000 0.000 0.218 224 A C 2.341 179.900 177.584 -0.042 0.000 1.181 224 A CA 2.072 54.092 52.037 -0.028 0.000 0.627 224 A CB -0.791 18.195 19.000 -0.022 0.000 0.818 224 A HN 0.547 nan 8.150 nan 0.000 0.445 225 Q N -0.894 118.860 119.800 -0.077 0.000 2.020 225 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 225 Q C 2.133 178.062 176.000 -0.120 0.000 0.982 225 Q CA 1.726 57.466 55.803 -0.105 0.000 0.838 225 Q CB -0.525 28.123 28.738 -0.150 0.000 0.899 225 Q HN 0.596 nan 8.270 nan 0.000 0.423 226 G N 0.736 109.456 108.800 -0.134 0.000 2.432 226 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 226 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 226 G C 1.401 176.286 174.900 -0.025 0.000 1.135 226 G CA 0.560 45.600 45.100 -0.099 0.000 0.767 226 G HN 0.278 nan 8.290 nan 0.000 0.550 227 L N -0.357 120.871 121.223 0.008 0.000 2.027 227 L HA -0.020 4.320 4.340 0.000 0.000 0.206 227 L C 3.144 180.022 176.870 0.013 0.000 1.074 227 L CA 0.930 55.793 54.840 0.039 0.000 0.745 227 L CB -0.420 41.671 42.059 0.054 0.000 0.898 227 L HN 0.149 nan 8.230 nan 0.000 0.433 228 R N 0.145 120.641 120.500 -0.007 0.000 2.139 228 R HA -0.175 4.165 4.340 0.000 0.000 0.243 228 R C 2.312 178.598 176.300 -0.023 0.000 1.145 228 R CA 1.285 57.378 56.100 -0.012 0.000 0.976 228 R CB -0.500 29.790 30.300 -0.017 0.000 0.866 228 R HN 0.365 nan 8.270 nan 0.000 0.449 229 A N 0.807 123.603 122.820 -0.041 0.000 2.076 229 A HA -0.107 4.213 4.320 0.000 0.000 0.220 229 A C 2.033 179.586 177.584 -0.050 0.000 1.160 229 A CA 1.640 53.645 52.037 -0.054 0.000 0.653 229 A CB -0.198 18.752 19.000 -0.083 0.000 0.801 229 A HN 0.290 nan 8.150 nan 0.000 0.455 230 V N -4.738 115.156 119.914 -0.032 0.000 3.427 230 V HA 0.392 4.512 4.120 0.000 0.000 0.305 230 V C 0.410 176.502 176.094 -0.003 0.000 1.412 230 V CA 0.657 62.943 62.300 -0.024 0.000 1.086 230 V CB -0.329 31.493 31.823 -0.002 0.000 0.964 230 V HN 0.316 nan 8.190 nan 0.000 0.439 231 T N -1.027 113.526 114.554 -0.002 0.000 2.883 231 T HA 0.441 4.791 4.350 0.000 0.000 0.301 231 T C -0.203 174.495 174.700 -0.003 0.000 1.158 231 T CA -0.072 62.028 62.100 0.001 0.000 1.007 231 T CB 2.172 71.046 68.868 0.010 0.000 1.186 231 T HN 0.143 nan 8.240 nan 0.000 0.499 232 D N 0.918 121.317 120.400 -0.003 0.000 2.289 232 D HA 0.122 4.762 4.640 0.000 0.000 0.207 232 D C 0.868 177.169 176.300 0.001 0.000 0.966 232 D CA 0.507 54.506 54.000 -0.002 0.000 0.868 232 D CB 0.283 41.081 40.800 -0.003 0.000 0.943 232 D HN 0.338 nan 8.370 nan 0.000 0.514 233 R N 1.527 122.030 120.500 0.004 0.000 2.738 233 R HA 0.115 4.455 4.340 0.000 0.000 0.268 233 R C -0.153 176.152 176.300 0.010 0.000 1.062 233 R CA -0.105 55.999 56.100 0.007 0.000 1.158 233 R CB 0.254 30.559 30.300 0.008 0.000 1.046 233 R HN -0.012 nan 8.270 nan 0.000 0.493 234 D N 1.218 121.625 120.400 0.012 0.000 2.312 234 D HA 0.154 4.794 4.640 0.000 0.000 0.252 234 D C -0.165 176.147 176.300 0.020 0.000 1.150 234 D CA -0.191 53.818 54.000 0.015 0.000 0.870 234 D CB 1.299 42.109 40.800 0.015 0.000 1.153 234 D HN 0.036 nan 8.370 nan 0.000 0.457 235 V N 2.078 122.005 119.914 0.022 0.000 2.539 235 V HA 0.468 4.588 4.120 0.000 0.000 0.292 235 V C 0.500 176.614 176.094 0.034 0.000 1.045 235 V CA -0.424 61.893 62.300 0.028 0.000 0.945 235 V CB 1.579 33.418 31.823 0.026 0.000 0.993 235 V HN 0.704 nan 8.190 nan 0.000 0.464 236 S N 3.140 118.865 115.700 0.041 0.000 2.599 236 S HA 0.878 5.349 4.470 0.000 0.000 0.287 236 S C -1.165 173.468 174.600 0.055 0.000 1.105 236 S CA -0.767 57.461 58.200 0.047 0.000 0.899 236 S CB 2.118 65.346 63.200 0.046 0.000 1.100 236 S HN 0.438 nan 8.310 nan 0.000 0.482 237 V N 1.512 121.464 119.914 0.064 0.000 2.569 237 V HA 0.620 4.740 4.120 0.000 0.000 0.301 237 V C -0.291 175.861 176.094 0.096 0.000 1.044 237 V CA -0.630 61.716 62.300 0.077 0.000 0.874 237 V CB 1.603 33.462 31.823 0.061 0.000 1.002 237 V HN 0.994 nan 8.190 nan 0.000 0.424 238 S N 5.405 121.162 115.700 0.094 0.000 2.410 238 S HA 0.658 5.128 4.470 0.000 0.000 0.304 238 S C -1.074 173.606 174.600 0.132 0.000 1.095 238 S CA -0.338 57.915 58.200 0.088 0.000 1.089 238 S CB 0.070 63.299 63.200 0.048 0.000 0.968 238 S HN 0.579 nan 8.310 nan 0.000 0.480 239 F N 4.565 124.485 119.950 -0.051 0.000 2.467 239 F HA 0.606 5.133 4.527 0.000 0.000 0.336 239 F C -0.524 175.171 175.800 -0.175 0.000 1.123 239 F CA -0.470 57.462 58.000 -0.113 0.000 0.964 239 F CB 1.855 40.785 39.000 -0.117 0.000 1.136 239 F HN 0.405 nan 8.300 nan 0.000 0.447 240 T N 8.054 122.111 114.554 -0.829 0.000 2.864 240 T HA 0.400 4.750 4.350 0.000 0.000 0.299 240 T C -2.911 171.101 174.700 -1.147 0.000 1.011 240 T CA -1.287 60.299 62.100 -0.857 0.000 0.975 240 T CB 1.541 70.162 68.868 -0.413 0.000 0.962 240 T HN 0.316 nan 8.240 nan 0.000 0.448 241 P HA 0.528 nan 4.420 nan 0.000 0.288 241 P C -1.047 175.932 177.300 -0.535 0.000 1.267 241 P CA -0.616 61.782 63.100 -1.170 0.000 0.815 241 P CB 1.222 31.988 31.700 -1.558 0.000 0.989 242 V N 4.171 124.006 119.914 -0.131 0.000 2.482 242 V HA 0.252 4.373 4.120 0.000 0.000 0.295 242 V C 0.347 176.567 176.094 0.210 0.000 1.026 242 V CA -0.721 61.613 62.300 0.056 0.000 0.856 242 V CB 1.642 33.462 31.823 -0.006 0.000 1.001 242 V HN 0.413 nan 8.190 nan 0.000 0.424 243 L N 6.361 127.749 121.223 0.275 0.000 2.410 243 L HA 0.519 4.859 4.340 0.000 0.000 0.273 243 L C -0.073 176.853 176.870 0.092 0.000 1.152 243 L CA 0.134 55.075 54.840 0.168 0.000 0.855 243 L CB 0.696 42.792 42.059 0.063 0.000 1.129 243 L HN 0.668 nan 8.230 nan 0.000 0.463 244 I N 1.364 121.978 120.570 0.074 0.000 3.002 244 I HA 0.512 4.682 4.170 0.000 0.000 0.310 244 I C -2.426 173.706 176.117 0.025 0.000 1.087 244 I CA -2.634 58.693 61.300 0.044 0.000 1.017 244 I CB 1.985 40.011 38.000 0.043 0.000 1.226 244 I HN 0.241 nan 8.210 nan 0.000 0.443 245 P HA 0.335 nan 4.420 nan 0.000 0.226 245 P C -0.773 176.524 177.300 -0.004 0.000 1.783 245 P CA 0.082 63.184 63.100 0.003 0.000 0.980 245 P CB -0.168 31.533 31.700 0.002 0.000 1.967 246 A N 0.374 123.189 122.820 -0.008 0.000 2.469 246 A HA 0.561 4.881 4.320 0.000 0.000 0.299 246 A C 1.168 178.728 177.584 -0.039 0.000 1.098 246 A CA -0.310 51.714 52.037 -0.022 0.000 0.737 246 A CB 1.014 20.003 19.000 -0.018 0.000 1.312 246 A HN 0.121 nan 8.150 nan 0.000 0.414 247 S N 0.241 115.901 115.700 -0.066 0.000 2.425 247 S HA 0.154 4.624 4.470 0.000 0.000 0.225 247 S C 0.870 175.397 174.600 -0.122 0.000 1.024 247 S CA 0.365 58.501 58.200 -0.107 0.000 0.951 247 S CB -0.050 63.060 63.200 -0.150 0.000 0.796 247 S HN 0.671 nan 8.310 nan 0.000 0.498 248 R N 0.274 120.713 120.500 -0.102 0.000 2.854 248 R HA 0.672 5.012 4.340 0.000 0.000 0.271 248 R C -0.620 175.643 176.300 -0.063 0.000 0.996 248 R CA -0.182 55.860 56.100 -0.097 0.000 0.961 248 R CB 1.838 32.071 30.300 -0.112 0.000 1.182 248 R HN 0.403 nan 8.270 nan 0.000 0.479 249 G N 1.498 110.264 108.800 -0.057 0.000 3.014 249 G HA2 0.005 3.965 3.960 0.000 0.000 0.683 249 G HA3 0.005 3.965 3.960 0.000 0.000 0.683 249 G C -1.145 173.749 174.900 -0.010 0.000 1.271 249 G CA -1.023 44.054 45.100 -0.037 0.000 0.843 249 G HN 0.404 nan 8.290 nan 0.000 0.612 250 I N 2.932 123.503 120.570 0.002 0.000 2.465 250 I HA 0.478 4.648 4.170 0.000 0.000 0.291 250 I C -0.186 175.972 176.117 0.068 0.000 1.014 250 I CA -1.051 60.284 61.300 0.059 0.000 1.093 250 I CB 1.936 39.969 38.000 0.056 0.000 1.267 250 I HN 0.442 nan 8.210 nan 0.000 0.431 251 L N 6.527 127.806 121.223 0.093 0.000 2.324 251 L HA 0.614 4.955 4.340 0.000 0.000 0.274 251 L C -0.283 176.648 176.870 0.102 0.000 1.012 251 L CA -0.296 54.590 54.840 0.076 0.000 0.859 251 L CB 1.201 43.290 42.059 0.051 0.000 1.224 251 L HN 0.710 nan 8.230 nan 0.000 0.429 252 A N 3.627 126.513 122.820 0.110 0.000 2.260 252 A HA 0.634 4.954 4.320 0.000 0.000 0.308 252 A C 0.050 177.676 177.584 0.070 0.000 1.254 252 A CA -0.287 51.825 52.037 0.126 0.000 0.874 252 A CB 0.373 19.470 19.000 0.161 0.000 1.153 252 A HN 0.695 nan 8.150 nan 0.000 0.527 253 T N 2.340 116.924 114.554 0.050 0.000 2.744 253 T HA 0.432 4.782 4.350 0.000 0.000 0.291 253 T C -0.583 174.128 174.700 0.018 0.000 0.957 253 T CA -0.029 62.077 62.100 0.009 0.000 1.002 253 T CB 0.098 68.961 68.868 -0.007 0.000 0.919 253 T HN 0.638 nan 8.240 nan 0.000 0.468 254 C N 3.853 123.147 119.300 -0.009 0.000 2.346 254 C HA 0.779 5.240 4.460 0.000 0.000 0.326 254 C C 0.625 175.604 174.990 -0.019 0.000 1.224 254 C CA -1.025 58.009 59.018 0.027 0.000 1.408 254 C CB 0.179 27.964 27.740 0.076 0.000 2.089 254 C HN 1.023 nan 8.230 nan 0.000 0.456 255 T N 0.348 114.922 114.554 0.034 0.000 2.907 255 T HA 0.940 5.290 4.350 0.000 0.000 0.292 255 T C -0.647 174.129 174.700 0.126 0.000 1.043 255 T CA -0.397 61.729 62.100 0.043 0.000 1.003 255 T CB 2.086 70.960 68.868 0.011 0.000 1.084 255 T HN 1.372 nan 8.240 nan 0.000 0.483 256 A N 1.657 124.585 122.820 0.179 0.000 2.608 256 A HA 0.730 5.050 4.320 0.000 0.000 0.292 256 A C -0.519 177.156 177.584 0.152 0.000 1.066 256 A CA -1.038 51.093 52.037 0.157 0.000 0.676 256 A CB 1.254 20.358 19.000 0.175 0.000 1.277 256 A HN 0.844 nan 8.150 nan 0.000 0.413 257 R N 1.029 121.588 120.500 0.099 0.000 2.486 257 R HA 0.106 4.446 4.340 0.000 0.000 0.303 257 R C 0.157 176.509 176.300 0.086 0.000 0.958 257 R CA 0.586 56.735 56.100 0.081 0.000 1.077 257 R CB 0.231 30.562 30.300 0.052 0.000 0.921 257 R HN 0.764 nan 8.270 nan 0.000 0.406 258 T N 2.671 117.284 114.554 0.098 0.000 2.918 258 T HA 0.138 4.488 4.350 0.000 0.000 0.302 258 T C 0.915 175.630 174.700 0.026 0.000 1.045 258 T CA -0.024 62.118 62.100 0.069 0.000 1.114 258 T CB 0.400 69.332 68.868 0.107 0.000 0.965 258 T HN 0.555 nan 8.240 nan 0.000 0.540 259 R N 2.078 122.574 120.500 -0.006 0.000 2.652 259 R HA 0.366 4.706 4.340 0.000 0.000 0.372 259 R C -0.348 175.943 176.300 -0.014 0.000 1.104 259 R CA -0.285 55.810 56.100 -0.008 0.000 1.072 259 R CB 0.697 30.986 30.300 -0.018 0.000 1.367 259 R HN 0.441 nan 8.270 nan 0.000 0.577 260 S N 0.620 116.315 115.700 -0.009 0.000 2.535 260 S HA 0.456 4.927 4.470 0.000 0.000 0.272 260 S C -2.820 171.788 174.600 0.014 0.000 1.149 260 S CA -1.477 56.717 58.200 -0.011 0.000 0.888 260 S CB 1.471 64.646 63.200 -0.041 0.000 1.110 260 S HN -0.134 nan 8.310 nan 0.000 0.463 261 P HA 0.197 nan 4.420 nan 0.000 0.272 261 P C 0.970 178.292 177.300 0.037 0.000 1.240 261 P CA -0.582 62.534 63.100 0.025 0.000 0.791 261 P CB 0.395 32.104 31.700 0.016 0.000 0.978 262 L N 2.233 123.486 121.223 0.049 0.000 2.042 262 L HA -0.218 4.122 4.340 0.000 0.000 0.210 262 L C 2.228 179.126 176.870 0.047 0.000 1.076 262 L CA 2.586 57.464 54.840 0.063 0.000 0.749 262 L CB -1.627 40.463 42.059 0.051 0.000 0.893 262 L HN 0.471 nan 8.230 nan 0.000 0.432 263 S N -1.138 114.580 115.700 0.029 0.000 2.374 263 S HA -0.325 4.146 4.470 0.000 0.000 0.227 263 S C 1.875 176.488 174.600 0.022 0.000 1.037 263 S CA 1.646 59.859 58.200 0.021 0.000 1.024 263 S CB -0.876 62.331 63.200 0.012 0.000 0.861 263 S HN 0.707 nan 8.310 nan 0.000 0.456 264 Q N 0.836 120.646 119.800 0.016 0.000 2.119 264 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 264 Q C 2.385 178.397 176.000 0.019 0.000 0.972 264 Q CA 1.269 57.076 55.803 0.006 0.000 0.847 264 Q CB -0.449 28.284 28.738 -0.009 0.000 0.903 264 Q HN 0.533 nan 8.270 nan 0.000 0.433 265 L N 0.328 121.574 121.223 0.038 0.000 1.989 265 L HA -0.224 4.116 4.340 0.000 0.000 0.211 265 L C 2.574 179.563 176.870 0.198 0.000 1.071 265 L CA 1.416 56.312 54.840 0.094 0.000 0.749 265 L CB -0.367 41.746 42.059 0.089 0.000 0.890 265 L HN 0.148 nan 8.230 nan 0.000 0.431 266 R N -0.346 120.229 120.500 0.125 0.000 2.105 266 R HA -0.182 4.158 4.340 0.000 0.000 0.239 266 R C 2.358 178.727 176.300 0.114 0.000 1.135 266 R CA 1.369 57.536 56.100 0.112 0.000 0.967 266 R CB -0.574 29.756 30.300 0.050 0.000 0.861 266 R HN 0.408 nan 8.270 nan 0.000 0.442 267 A N 1.218 124.076 122.820 0.065 0.000 1.902 267 A HA -0.125 4.195 4.320 0.000 0.000 0.217 267 A C 2.358 179.948 177.584 0.010 0.000 1.181 267 A CA 1.771 53.823 52.037 0.025 0.000 0.623 267 A CB -0.551 18.450 19.000 0.002 0.000 0.818 267 A HN 0.405 nan 8.150 nan 0.000 0.443 268 A N -1.826 120.996 122.820 0.004 0.000 1.968 268 A HA 0.018 4.338 4.320 0.000 0.000 0.217 268 A C 2.045 179.499 177.584 -0.216 0.000 1.169 268 A CA 1.315 53.288 52.037 -0.106 0.000 0.638 268 A CB -0.665 18.247 19.000 -0.147 0.000 0.812 268 A HN 0.612 nan 8.150 nan 0.000 0.446 269 Y N -0.045 120.182 120.300 -0.121 0.000 2.243 269 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 269 Y C 2.474 178.337 175.900 -0.062 0.000 1.124 269 Y CA 1.505 59.519 58.100 -0.144 0.000 1.159 269 Y CB -0.180 38.275 38.460 -0.009 0.000 1.008 269 Y HN 0.371 nan 8.280 nan 0.000 0.527 270 E N 0.502 120.774 120.200 0.121 0.000 2.085 270 E HA -0.276 4.074 4.350 0.000 0.000 0.194 270 E C 2.075 178.727 176.600 0.086 0.000 0.994 270 E CA 1.648 58.108 56.400 0.101 0.000 0.801 270 E CB -0.132 29.600 29.700 0.053 0.000 0.743 270 E HN 0.369 nan 8.360 nan 0.000 0.453 271 K N 0.832 121.234 120.400 0.005 0.000 2.057 271 K HA -0.095 4.225 4.320 0.000 0.000 0.206 271 K C 2.109 178.744 176.600 0.060 0.000 1.050 271 K CA 1.263 57.551 56.287 0.002 0.000 0.935 271 K CB -0.102 32.368 32.500 -0.050 0.000 0.715 271 K HN 0.091 nan 8.250 nan 0.000 0.439 272 A N -0.055 122.693 122.820 -0.119 0.000 1.930 272 A HA -0.090 4.231 4.320 0.000 0.000 0.217 272 A C 1.168 178.700 177.584 -0.086 0.000 1.175 272 A CA 1.063 52.958 52.037 -0.237 0.000 0.627 272 A CB -0.404 18.152 19.000 -0.740 0.000 0.815 272 A HN 0.487 nan 8.150 nan 0.000 0.443 273 Y N -1.081 119.280 120.300 0.103 0.000 2.481 273 Y HA 0.121 4.671 4.550 0.000 0.000 0.247 273 Y C 1.831 177.772 175.900 0.069 0.000 1.151 273 Y CA -0.388 57.767 58.100 0.091 0.000 1.238 273 Y CB -0.999 37.513 38.460 0.087 0.000 1.179 273 Y HN 0.773 nan 8.280 nan 0.000 0.524 274 H N -0.868 118.296 119.070 0.156 0.000 2.390 274 H HA -0.048 4.509 4.556 0.000 0.000 0.298 274 H C 1.651 177.031 175.328 0.086 0.000 1.106 274 H CA 1.780 57.886 56.048 0.097 0.000 1.297 274 H CB 0.052 29.847 29.762 0.055 0.000 1.375 274 H HN 0.081 nan 8.280 nan 0.000 0.509 275 A N 0.748 123.156 122.820 -0.687 0.000 2.460 275 A HA 0.138 4.458 4.320 0.000 0.000 0.258 275 A C 0.053 177.554 177.584 -0.138 0.000 1.300 275 A CA -0.419 51.356 52.037 -0.437 0.000 0.913 275 A CB 0.174 18.883 19.000 -0.486 0.000 1.031 275 A HN 0.367 nan 8.150 nan 0.000 0.512 276 E N 1.114 121.301 120.200 -0.022 0.000 2.081 276 E HA 0.188 4.538 4.350 0.000 0.000 0.276 276 E C -1.874 174.709 176.600 -0.028 0.000 0.950 276 E CA -1.935 54.491 56.400 0.044 0.000 0.776 276 E CB 1.420 31.238 29.700 0.198 0.000 1.094 276 E HN 0.236 nan 8.360 nan 0.000 0.402 277 P HA -0.085 nan 4.420 nan 0.000 0.220 277 P C 0.784 177.866 177.300 -0.363 0.000 1.148 277 P CA 0.967 63.866 63.100 -0.335 0.000 0.803 277 P CB 0.150 31.500 31.700 -0.585 0.000 0.782 278 F N -0.532 119.444 119.950 0.043 0.000 2.746 278 F HA 0.168 4.695 4.527 0.000 0.000 0.297 278 F C 1.339 177.163 175.800 0.040 0.000 1.113 278 F CA -0.163 57.862 58.000 0.041 0.000 1.367 278 F CB -0.091 38.928 39.000 0.031 0.000 1.111 278 F HN -0.223 nan 8.300 nan 0.000 0.590 279 I N 0.206 120.851 120.570 0.126 0.000 2.336 279 I HA 0.129 4.299 4.170 0.000 0.000 0.292 279 I C -0.973 175.197 176.117 0.088 0.000 0.991 279 I CA -0.997 60.297 61.300 -0.010 0.000 1.227 279 I CB 0.345 38.095 38.000 -0.416 0.000 1.366 279 I HN -0.033 nan 8.210 nan 0.000 0.466 280 Y N 6.669 126.958 120.300 -0.019 0.000 2.328 280 Y HA 0.463 5.014 4.550 0.000 0.000 0.333 280 Y C -0.742 175.115 175.900 -0.071 0.000 0.958 280 Y CA -0.704 57.355 58.100 -0.069 0.000 1.167 280 Y CB 1.301 39.637 38.460 -0.206 0.000 1.151 280 Y HN 0.416 nan 8.280 nan 0.000 0.470 281 L N 7.315 128.278 121.223 -0.433 0.000 2.281 281 L HA 0.226 4.566 4.340 0.000 0.000 0.285 281 L C -0.161 176.351 176.870 -0.597 0.000 1.074 281 L CA -0.531 54.116 54.840 -0.321 0.000 0.817 281 L CB 0.705 42.681 42.059 -0.138 0.000 1.168 281 L HN 0.663 nan 8.230 nan 0.000 0.434 282 M N 4.669 124.068 119.600 -0.334 0.000 2.252 282 M HA 0.174 4.654 4.480 0.000 0.000 0.333 282 M C -1.964 174.205 176.300 -0.217 0.000 1.111 282 M CA -1.807 53.338 55.300 -0.258 0.000 1.140 282 M CB -0.632 31.930 32.600 -0.064 0.000 1.538 282 M HN 0.214 nan 8.290 nan 0.000 0.448 283 P HA 0.054 nan 4.420 nan 0.000 0.267 283 P C -0.449 176.822 177.300 -0.049 0.000 1.200 283 P CA -0.195 62.857 63.100 -0.079 0.000 0.772 283 P CB 0.304 31.991 31.700 -0.022 0.000 0.855 284 E N 1.529 121.706 120.200 -0.039 0.000 2.558 284 E HA 0.204 4.554 4.350 0.000 0.000 0.255 284 E C 1.247 177.836 176.600 -0.017 0.000 0.968 284 E CA 1.445 57.828 56.400 -0.028 0.000 0.939 284 E CB -0.766 28.922 29.700 -0.020 0.000 0.921 284 E HN 0.730 nan 8.360 nan 0.000 0.477 285 G N 3.315 112.105 108.800 -0.018 0.000 2.176 285 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 285 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 285 G C 0.010 174.908 174.900 -0.004 0.000 0.979 285 G CA 0.352 45.446 45.100 -0.010 0.000 0.641 285 G HN 0.550 nan 8.290 nan 0.000 0.530 286 Q N -0.576 119.222 119.800 -0.003 0.000 2.266 286 Q HA 0.801 5.141 4.340 0.000 0.000 0.261 286 Q C -0.229 175.777 176.000 0.010 0.000 0.985 286 Q CA -0.610 55.201 55.803 0.013 0.000 0.873 286 Q CB 2.040 30.797 28.738 0.033 0.000 1.306 286 Q HN 0.337 nan 8.270 nan 0.000 0.447 287 L N 2.202 123.440 121.223 0.026 0.000 2.370 287 L HA 0.582 4.922 4.340 0.000 0.000 0.266 287 L C -2.317 174.593 176.870 0.065 0.000 1.002 287 L CA -2.278 52.577 54.840 0.025 0.000 0.818 287 L CB 1.938 44.002 42.059 0.009 0.000 1.325 287 L HN 0.435 nan 8.230 nan 0.000 0.418 288 P HA 0.283 nan 4.420 nan 0.000 0.274 288 P C -1.534 175.816 177.300 0.084 0.000 1.237 288 P CA -0.501 62.680 63.100 0.136 0.000 0.793 288 P CB 0.509 32.298 31.700 0.148 0.000 0.977 289 R N -1.230 119.319 120.500 0.080 0.000 2.621 289 R HA 0.442 4.782 4.340 0.000 0.000 0.284 289 R C 0.627 176.925 176.300 -0.003 0.000 0.998 289 R CA -0.709 55.412 56.100 0.034 0.000 0.895 289 R CB 0.533 30.853 30.300 0.032 0.000 1.195 289 R HN 0.423 nan 8.270 nan 0.000 0.450 290 T N -0.494 114.052 114.554 -0.014 0.000 2.833 290 T HA -0.106 4.244 4.350 0.000 0.000 0.269 290 T C 2.010 176.674 174.700 -0.060 0.000 1.054 290 T CA 1.314 63.389 62.100 -0.042 0.000 1.135 290 T CB -0.475 68.378 68.868 -0.025 0.000 0.869 290 T HN 0.779 nan 8.240 nan 0.000 0.466 291 G N 1.342 110.119 108.800 -0.038 0.000 2.485 291 G HA2 -0.041 3.919 3.960 0.000 0.000 0.221 291 G HA3 -0.041 3.919 3.960 0.000 0.000 0.221 291 G C 1.771 176.639 174.900 -0.052 0.000 1.115 291 G CA 0.814 45.890 45.100 -0.039 0.000 0.751 291 G HN 0.792 nan 8.290 nan 0.000 0.567 292 A N 0.012 122.795 122.820 -0.061 0.000 2.072 292 A HA 0.282 4.603 4.320 0.000 0.000 0.216 292 A C 2.363 179.842 177.584 -0.175 0.000 1.156 292 A CA 1.733 53.730 52.037 -0.068 0.000 0.701 292 A CB -0.131 18.882 19.000 0.021 0.000 0.816 292 A HN 0.917 nan 8.150 nan 0.000 0.458 293 V N -3.269 116.498 119.914 -0.245 0.000 3.643 293 V HA 0.390 4.510 4.120 0.000 0.000 0.280 293 V C 0.718 176.721 176.094 -0.151 0.000 1.351 293 V CA -0.427 61.705 62.300 -0.280 0.000 1.073 293 V CB -0.737 30.857 31.823 -0.382 0.000 0.863 293 V HN 0.285 nan 8.190 nan 0.000 0.436 294 I N 3.067 123.567 120.570 -0.116 0.000 2.741 294 I HA 0.388 4.559 4.170 0.000 0.000 0.288 294 I C 1.608 177.677 176.117 -0.082 0.000 1.192 294 I CA 1.754 62.998 61.300 -0.093 0.000 1.426 294 I CB 0.359 38.310 38.000 -0.081 0.000 1.367 294 I HN 0.529 nan 8.210 nan 0.000 0.563 295 G N 3.992 112.743 108.800 -0.082 0.000 2.199 295 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 295 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 295 G C 0.253 175.118 174.900 -0.059 0.000 0.982 295 G CA 0.286 45.344 45.100 -0.069 0.000 0.632 295 G HN 0.820 nan 8.290 nan 0.000 0.529 296 S N -0.945 114.717 115.700 -0.064 0.000 2.664 296 S HA 0.651 5.121 4.470 0.000 0.000 0.304 296 S C 0.399 174.959 174.600 -0.068 0.000 1.099 296 S CA 0.151 58.326 58.200 -0.042 0.000 1.003 296 S CB 1.887 65.073 63.200 -0.022 0.000 1.092 296 S HN 0.240 nan 8.310 nan 0.000 0.525 297 N N 0.346 119.007 118.700 -0.066 0.000 2.362 297 N HA 0.315 5.055 4.740 0.000 0.000 0.204 297 N C 0.101 175.556 175.510 -0.091 0.000 1.166 297 N CA 0.065 52.993 53.050 -0.202 0.000 0.831 297 N CB -0.112 38.053 38.487 -0.537 0.000 1.008 297 N HN 0.795 nan 8.380 nan 0.000 0.472 298 A N -0.140 122.705 122.820 0.041 0.000 2.322 298 A HA 0.736 5.057 4.320 0.000 0.000 0.269 298 A C -0.174 177.443 177.584 0.055 0.000 1.094 298 A CA -0.438 51.681 52.037 0.137 0.000 0.807 298 A CB 0.600 19.683 19.000 0.138 0.000 1.047 298 A HN 0.286 nan 8.150 nan 0.000 0.487 299 A N 1.443 124.348 122.820 0.141 0.000 2.331 299 A HA 0.644 4.964 4.320 0.000 0.000 0.320 299 A C -0.589 177.176 177.584 0.302 0.000 1.138 299 A CA -0.466 51.638 52.037 0.112 0.000 0.790 299 A CB 0.498 19.529 19.000 0.051 0.000 1.206 299 A HN 0.947 nan 8.150 nan 0.000 0.470 300 H N 2.665 121.778 119.070 0.073 0.000 2.511 300 H HA 0.483 5.039 4.556 0.000 0.000 0.328 300 H C -0.767 174.599 175.328 0.063 0.000 1.044 300 H CA -0.699 55.423 56.048 0.123 0.000 1.212 300 H CB 1.406 31.254 29.762 0.144 0.000 1.428 300 H HN 0.463 nan 8.280 nan 0.000 0.483 301 I N 2.297 122.948 120.570 0.135 0.000 2.509 301 I HA 0.523 4.693 4.170 0.000 0.000 0.293 301 I C -0.069 176.039 176.117 -0.015 0.000 1.020 301 I CA -0.634 60.697 61.300 0.053 0.000 1.088 301 I CB 1.615 39.653 38.000 0.065 0.000 1.267 301 I HN 0.558 nan 8.210 nan 0.000 0.430 302 A N 5.677 128.464 122.820 -0.054 0.000 2.413 302 A HA 0.917 5.237 4.320 0.000 0.000 0.307 302 A C -0.680 176.784 177.584 -0.200 0.000 1.087 302 A CA -0.570 51.403 52.037 -0.107 0.000 0.750 302 A CB 2.294 21.250 19.000 -0.074 0.000 1.296 302 A HN 0.680 nan 8.150 nan 0.000 0.423 303 V N -2.351 117.426 119.914 -0.228 0.000 2.962 303 V HA 1.043 5.163 4.120 0.000 0.000 0.313 303 V C -0.277 175.703 176.094 -0.191 0.000 1.099 303 V CA -0.146 61.966 62.300 -0.312 0.000 0.971 303 V CB 1.108 32.728 31.823 -0.338 0.000 1.028 303 V HN 2.492 nan 8.190 nan 0.000 0.430 304 A N 2.012 124.704 122.820 -0.213 0.000 2.586 304 A HA 0.874 5.194 4.320 0.000 0.000 0.290 304 A C -1.568 175.989 177.584 -0.046 0.000 1.086 304 A CA -0.421 51.558 52.037 -0.097 0.000 0.665 304 A CB 1.756 20.689 19.000 -0.112 0.000 1.279 304 A HN 1.731 nan 8.150 nan 0.000 0.423 305 V N 1.662 121.585 119.914 0.014 0.000 2.483 305 V HA 0.391 4.511 4.120 0.000 0.000 0.297 305 V C -1.068 175.038 176.094 0.019 0.000 1.027 305 V CA -0.490 61.843 62.300 0.055 0.000 0.855 305 V CB 1.807 33.689 31.823 0.098 0.000 0.995 305 V HN 0.882 nan 8.190 nan 0.000 0.424 306 D N 3.713 124.121 120.400 0.013 0.000 2.422 306 D HA 0.171 4.811 4.640 0.000 0.000 0.227 306 D C 1.084 177.397 176.300 0.020 0.000 1.190 306 D CA 0.093 54.097 54.000 0.007 0.000 0.905 306 D CB 1.113 41.912 40.800 -0.001 0.000 1.034 306 D HN 0.654 nan 8.370 nan 0.000 0.507 307 E N 1.921 122.132 120.200 0.018 0.000 2.051 307 E HA -0.168 4.182 4.350 0.000 0.000 0.192 307 E C 0.929 177.539 176.600 0.017 0.000 0.991 307 E CA 0.943 57.355 56.400 0.020 0.000 0.799 307 E CB 0.251 29.961 29.700 0.016 0.000 0.748 307 E HN 0.466 nan 8.360 nan 0.000 0.449 308 D N 0.270 120.677 120.400 0.012 0.000 2.182 308 D HA -0.138 4.502 4.640 0.000 0.000 0.201 308 D C 1.480 177.788 176.300 0.012 0.000 0.986 308 D CA 1.322 55.328 54.000 0.010 0.000 0.847 308 D CB -0.093 40.711 40.800 0.006 0.000 0.942 308 D HN 0.192 nan 8.370 nan 0.000 0.467 309 A N -0.173 122.655 122.820 0.014 0.000 2.308 309 A HA 0.041 4.361 4.320 0.000 0.000 0.217 309 A C 0.482 178.081 177.584 0.025 0.000 1.216 309 A CA 0.031 52.078 52.037 0.016 0.000 0.864 309 A CB -0.177 18.830 19.000 0.012 0.000 0.902 309 A HN 0.181 nan 8.150 nan 0.000 0.499 310 Q N 0.008 119.826 119.800 0.029 0.000 2.451 310 Q HA -0.138 4.202 4.340 0.000 0.000 0.305 310 Q C -0.801 175.234 176.000 0.059 0.000 1.345 310 Q CA 0.964 56.791 55.803 0.040 0.000 0.854 310 Q CB -2.615 26.143 28.738 0.033 0.000 1.162 310 Q HN 0.450 nan 8.270 nan 0.000 0.440 311 T N 0.787 115.381 114.554 0.066 0.000 2.841 311 T HA 0.516 4.866 4.350 0.000 0.000 0.285 311 T C -0.781 173.993 174.700 0.123 0.000 0.991 311 T CA -0.637 61.514 62.100 0.086 0.000 0.966 311 T CB 0.741 69.636 68.868 0.044 0.000 0.962 311 T HN 0.293 nan 8.240 nan 0.000 0.438 312 F N 4.607 124.563 119.950 0.010 0.000 2.412 312 F HA 0.606 5.133 4.527 0.000 0.000 0.348 312 F C -0.680 175.121 175.800 0.001 0.000 1.102 312 F CA -0.639 57.364 58.000 0.004 0.000 1.196 312 F CB 0.581 39.593 39.000 0.020 0.000 1.144 312 F HN 0.257 nan 8.300 nan 0.000 0.541 313 V N 5.839 125.335 119.914 -0.697 0.000 2.487 313 V HA 0.763 4.883 4.120 0.000 0.000 0.298 313 V C -0.357 175.167 176.094 -0.949 0.000 1.028 313 V CA -0.708 61.213 62.300 -0.633 0.000 0.860 313 V CB 1.017 32.661 31.823 -0.298 0.000 0.991 313 V HN 1.055 nan 8.190 nan 0.000 0.427 314 A N 6.262 128.643 122.820 -0.731 0.000 2.330 314 A HA 0.887 5.207 4.320 0.000 0.000 0.313 314 A C -0.864 176.606 177.584 -0.190 0.000 1.124 314 A CA -0.524 51.238 52.037 -0.458 0.000 0.774 314 A CB 0.904 19.742 19.000 -0.270 0.000 1.198 314 A HN 0.619 nan 8.150 nan 0.000 0.465 315 I N 1.852 122.341 120.570 -0.134 0.000 2.354 315 I HA 0.611 4.781 4.170 0.000 0.000 0.292 315 I C 0.399 176.518 176.117 0.002 0.000 0.989 315 I CA -0.299 60.973 61.300 -0.047 0.000 1.188 315 I CB 1.103 39.078 38.000 -0.042 0.000 1.342 315 I HN 0.722 nan 8.210 nan 0.000 0.457 316 A N 5.190 128.035 122.820 0.042 0.000 2.356 316 A HA 0.877 5.198 4.320 0.000 0.000 0.310 316 A C -0.478 177.146 177.584 0.067 0.000 1.075 316 A CA -0.572 51.506 52.037 0.069 0.000 0.746 316 A CB 1.527 20.581 19.000 0.090 0.000 1.221 316 A HN 0.811 nan 8.150 nan 0.000 0.443 317 A N 3.095 125.954 122.820 0.065 0.000 2.318 317 A HA 0.793 5.113 4.320 0.000 0.000 0.324 317 A C -0.258 177.318 177.584 -0.013 0.000 1.170 317 A CA -0.445 51.606 52.037 0.023 0.000 0.810 317 A CB 0.447 19.449 19.000 0.003 0.000 1.198 317 A HN 1.735 nan 8.150 nan 0.000 0.484 318 I N -0.649 119.905 120.570 -0.025 0.000 2.994 318 I HA 0.553 4.723 4.170 0.000 0.000 0.306 318 I C -1.357 174.720 176.117 -0.067 0.000 1.195 318 I CA -1.125 60.145 61.300 -0.051 0.000 1.001 318 I CB 1.736 39.720 38.000 -0.026 0.000 1.244 318 I HN 0.558 nan 8.210 nan 0.000 0.437 319 D N 3.449 123.798 120.400 -0.085 0.000 2.317 319 D HA 0.101 4.741 4.640 0.000 0.000 0.252 319 D C 1.174 177.425 176.300 -0.080 0.000 1.174 319 D CA -0.036 53.913 54.000 -0.085 0.000 0.866 319 D CB 0.881 41.625 40.800 -0.095 0.000 1.127 319 D HN 0.626 nan 8.370 nan 0.000 0.467 320 N N 4.539 123.191 118.700 -0.080 0.000 2.364 320 N HA -0.172 4.568 4.740 0.000 0.000 0.183 320 N C 1.463 176.929 175.510 -0.074 0.000 1.022 320 N CA 0.702 53.700 53.050 -0.086 0.000 0.883 320 N CB -0.052 38.371 38.487 -0.107 0.000 0.965 320 N HN 0.495 nan 8.380 nan 0.000 0.438 321 L N 0.061 121.237 121.223 -0.078 0.000 2.477 321 L HA 0.126 4.467 4.340 0.000 0.000 0.220 321 L C 1.669 178.495 176.870 -0.073 0.000 1.106 321 L CA 0.003 54.802 54.840 -0.067 0.000 0.851 321 L CB 0.325 42.333 42.059 -0.085 0.000 0.994 321 L HN -0.016 nan 8.230 nan 0.000 0.462 322 V N -0.931 118.930 119.914 -0.087 0.000 3.064 322 V HA -0.005 4.115 4.120 0.000 0.000 0.215 322 V C 1.962 177.987 176.094 -0.114 0.000 1.167 322 V CA 0.479 62.718 62.300 -0.101 0.000 1.286 322 V CB -0.297 31.462 31.823 -0.107 0.000 1.103 322 V HN 0.094 nan 8.190 nan 0.000 0.510 323 K N 1.638 121.965 120.400 -0.122 0.000 2.211 323 K HA -0.035 4.286 4.320 0.000 0.000 0.203 323 K C 1.734 178.279 176.600 -0.091 0.000 1.050 323 K CA 1.572 57.783 56.287 -0.127 0.000 0.945 323 K CB -0.891 31.542 32.500 -0.111 0.000 0.732 323 K HN 0.494 nan 8.250 nan 0.000 0.451 324 G N -1.568 107.186 108.800 -0.077 0.000 2.813 324 G HA2 -0.025 3.936 3.960 0.000 0.000 0.209 324 G HA3 -0.025 3.936 3.960 0.000 0.000 0.209 324 G C 0.626 175.490 174.900 -0.060 0.000 1.150 324 G CA 1.015 46.074 45.100 -0.069 0.000 0.785 324 G HN 0.406 nan 8.290 nan 0.000 0.535 325 T N -0.754 113.766 114.554 -0.057 0.000 3.442 325 T HA 0.331 4.681 4.350 0.000 0.000 0.135 325 T C 2.330 177.013 174.700 -0.029 0.000 0.806 325 T CA 0.555 62.637 62.100 -0.030 0.000 0.810 325 T CB -0.523 68.341 68.868 -0.006 0.000 1.131 325 T HN 0.089 nan 8.240 nan 0.000 0.264 326 A N 1.027 123.821 122.820 -0.042 0.000 1.968 326 A HA 0.363 4.683 4.320 0.000 0.000 0.217 326 A C 2.254 179.802 177.584 -0.060 0.000 1.169 326 A CA 1.984 53.987 52.037 -0.056 0.000 0.638 326 A CB -1.239 17.707 19.000 -0.090 0.000 0.812 326 A HN 0.564 nan 8.150 nan 0.000 0.446 327 G N -0.404 108.345 108.800 -0.086 0.000 2.394 327 G HA2 0.088 4.048 3.960 0.000 0.000 0.215 327 G HA3 0.088 4.048 3.960 0.000 0.000 0.215 327 G C 1.750 176.575 174.900 -0.124 0.000 1.165 327 G CA 1.192 46.219 45.100 -0.122 0.000 0.784 327 G HN 0.705 nan 8.290 nan 0.000 0.535 328 A N 1.409 124.160 122.820 -0.114 0.000 1.908 328 A HA 0.144 4.464 4.320 0.000 0.000 0.218 328 A C 2.830 180.403 177.584 -0.018 0.000 1.181 328 A CA 2.506 54.490 52.037 -0.089 0.000 0.627 328 A CB -0.927 18.016 19.000 -0.095 0.000 0.818 328 A HN 0.831 nan 8.150 nan 0.000 0.445 329 A N -0.710 122.131 122.820 0.035 0.000 1.883 329 A HA -0.066 4.254 4.320 0.000 0.000 0.217 329 A C 2.268 179.988 177.584 0.226 0.000 1.186 329 A CA 2.059 54.193 52.037 0.162 0.000 0.624 329 A CB -1.026 18.138 19.000 0.273 0.000 0.822 329 A HN 0.454 nan 8.150 nan 0.000 0.444 330 V N -0.136 119.881 119.914 0.171 0.000 2.358 330 V HA -0.280 3.840 4.120 0.000 0.000 0.246 330 V C 2.710 178.908 176.094 0.174 0.000 1.047 330 V CA 2.199 64.624 62.300 0.209 0.000 1.035 330 V CB -0.792 31.125 31.823 0.157 0.000 0.658 330 V HN 0.767 nan 8.190 nan 0.000 0.452 331 Q N 0.029 119.877 119.800 0.080 0.000 2.061 331 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 331 Q C 2.410 178.465 176.000 0.092 0.000 0.984 331 Q CA 2.375 58.226 55.803 0.080 0.000 0.846 331 Q CB -0.154 28.563 28.738 -0.035 0.000 0.902 331 Q HN 0.631 nan 8.270 nan 0.000 0.421 332 S N 0.699 116.429 115.700 0.050 0.000 2.359 332 S HA -0.222 4.248 4.470 0.000 0.000 0.224 332 S C 1.807 176.403 174.600 -0.007 0.000 1.035 332 S CA 1.546 59.757 58.200 0.018 0.000 1.018 332 S CB -0.386 62.812 63.200 -0.003 0.000 0.876 332 S HN 0.467 nan 8.310 nan 0.000 0.448 333 M N 1.917 121.526 119.600 0.015 0.000 2.073 333 M HA -0.233 4.247 4.480 0.000 0.000 0.258 333 M C 1.698 177.947 176.300 -0.085 0.000 1.070 333 M CA 1.725 56.995 55.300 -0.051 0.000 1.103 333 M CB -0.503 32.144 32.600 0.078 0.000 1.321 333 M HN 0.210 nan 8.290 nan 0.000 0.405 334 N N 0.761 119.511 118.700 0.082 0.000 2.094 334 N HA -0.174 4.566 4.740 0.000 0.000 0.191 334 N C 1.747 177.270 175.510 0.022 0.000 1.023 334 N CA 1.582 54.730 53.050 0.163 0.000 0.857 334 N CB -0.653 38.034 38.487 0.333 0.000 1.013 334 N HN 0.440 nan 8.380 nan 0.000 0.426 335 L N 0.642 121.878 121.223 0.020 0.000 2.027 335 L HA -0.084 4.256 4.340 0.000 0.000 0.206 335 L C 2.465 179.281 176.870 -0.089 0.000 1.074 335 L CA 1.104 55.939 54.840 -0.008 0.000 0.745 335 L CB -0.582 41.486 42.059 0.014 0.000 0.898 335 L HN 0.095 nan 8.230 nan 0.000 0.433 336 A N -0.000 122.738 122.820 -0.136 0.000 1.986 336 A HA -0.184 4.136 4.320 0.000 0.000 0.220 336 A C 2.125 179.547 177.584 -0.270 0.000 1.171 336 A CA 1.673 53.593 52.037 -0.195 0.000 0.640 336 A CB -0.630 18.234 19.000 -0.225 0.000 0.811 336 A HN 0.446 nan 8.150 nan 0.000 0.451 337 L N -2.022 118.959 121.223 -0.404 0.000 2.585 337 L HA 0.266 4.606 4.340 0.000 0.000 0.226 337 L C 1.615 178.197 176.870 -0.480 0.000 1.113 337 L CA 0.466 54.926 54.840 -0.634 0.000 0.876 337 L CB 0.033 41.292 42.059 -1.334 0.000 1.072 337 L HN 0.567 nan 8.230 nan 0.000 0.468 338 G N -1.265 107.404 108.800 -0.219 0.000 2.143 338 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 338 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 338 G C -0.179 174.845 174.900 0.206 0.000 0.981 338 G CA -0.442 44.654 45.100 -0.007 0.000 0.665 338 G HN 0.124 nan 8.290 nan 0.000 0.528 339 W N 0.135 121.469 121.300 0.056 0.000 2.215 339 W HA 0.564 5.224 4.660 0.000 0.000 0.342 339 W C -1.909 174.652 176.519 0.071 0.000 1.237 339 W CA -3.097 54.294 57.345 0.077 0.000 1.283 339 W CB -0.716 28.822 29.460 0.129 0.000 1.131 339 W HN -0.047 nan 8.180 nan 0.000 0.606 340 P HA -0.101 nan 4.420 nan 0.000 0.261 340 P C 0.966 178.384 177.300 0.197 0.000 1.183 340 P CA 0.611 63.813 63.100 0.170 0.000 0.761 340 P CB 0.506 32.262 31.700 0.094 0.000 0.785 341 E N 2.288 122.588 120.200 0.167 0.000 2.171 341 E HA -0.211 4.139 4.350 0.000 0.000 0.197 341 E C 1.019 177.785 176.600 0.277 0.000 0.997 341 E CA 1.753 58.278 56.400 0.208 0.000 0.810 341 E CB 0.028 29.837 29.700 0.182 0.000 0.738 341 E HN 0.544 nan 8.360 nan 0.000 0.467 342 T N -1.451 113.222 114.554 0.198 0.000 3.107 342 T HA 0.038 4.388 4.350 0.000 0.000 0.249 342 T C 0.148 174.940 174.700 0.154 0.000 1.096 342 T CA -0.297 61.955 62.100 0.254 0.000 1.012 342 T CB -0.002 68.856 68.868 -0.017 0.000 0.977 342 T HN -0.110 nan 8.240 nan 0.000 0.527 343 D N 2.127 122.566 120.400 0.065 0.000 2.472 343 D HA 0.393 5.033 4.640 0.000 0.000 0.248 343 D C 1.509 177.620 176.300 -0.315 0.000 1.174 343 D CA 1.541 55.443 54.000 -0.164 0.000 0.883 343 D CB 0.333 41.007 40.800 -0.210 0.000 1.149 343 D HN 0.476 nan 8.370 nan 0.000 0.488 344 G N 2.328 110.961 108.800 -0.278 0.000 2.175 344 G HA2 -0.246 3.715 3.960 0.000 0.000 0.244 344 G HA3 -0.246 3.715 3.960 0.000 0.000 0.244 344 G C 0.207 175.103 174.900 -0.005 0.000 0.982 344 G CA -0.242 44.757 45.100 -0.168 0.000 0.641 344 G HN 0.475 nan 8.290 nan 0.000 0.527 345 L N 2.069 123.328 121.223 0.060 0.000 2.366 345 L HA 0.596 4.936 4.340 0.000 0.000 0.266 345 L C 0.620 177.622 176.870 0.221 0.000 1.010 345 L CA -0.549 54.363 54.840 0.120 0.000 0.879 345 L CB 1.747 43.889 42.059 0.137 0.000 1.228 345 L HN 0.150 nan 8.230 nan 0.000 0.439 346 S N 0.863 116.635 115.700 0.120 0.000 2.576 346 S HA 0.177 4.647 4.470 0.000 0.000 0.276 346 S C 1.089 175.796 174.600 0.177 0.000 1.339 346 S CA -0.572 57.700 58.200 0.119 0.000 1.039 346 S CB 1.363 64.592 63.200 0.048 0.000 0.902 346 S HN 0.460 nan 8.310 nan 0.000 0.516 347 V N 3.038 123.047 119.914 0.159 0.000 3.649 347 V HA 0.373 4.493 4.120 0.000 0.000 0.275 347 V C 0.165 176.301 176.094 0.070 0.000 1.281 347 V CA 0.049 62.444 62.300 0.157 0.000 1.143 347 V CB -0.084 31.809 31.823 0.117 0.000 0.892 347 V HN 0.486 nan 8.190 nan 0.000 0.441 348 V N 2.325 122.260 119.914 0.035 0.000 2.383 348 V HA 0.755 4.875 4.120 0.000 0.000 0.275 348 V C 1.165 177.252 176.094 -0.011 0.000 1.036 348 V CA 0.158 62.461 62.300 0.004 0.000 0.889 348 V CB 0.544 32.364 31.823 -0.004 0.000 0.985 348 V HN 0.447 nan 8.190 nan 0.000 0.459 349 G N 3.122 111.905 108.800 -0.028 0.000 2.572 349 G HA2 0.415 4.375 3.960 0.000 0.000 0.261 349 G HA3 0.415 4.375 3.960 0.000 0.000 0.261 349 G C -0.329 174.549 174.900 -0.036 0.000 1.197 349 G CA -0.421 44.650 45.100 -0.048 0.000 0.870 349 G HN 0.578 nan 8.290 nan 0.000 0.548 350 V N 1.452 121.341 119.914 -0.042 0.000 2.258 350 V HA 0.534 4.654 4.120 0.000 0.000 0.258 350 V C 0.647 176.720 176.094 -0.035 0.000 1.121 350 V CA -0.170 62.110 62.300 -0.034 0.000 0.942 350 V CB -0.281 31.520 31.823 -0.037 0.000 1.170 350 V HN 0.950 nan 8.190 nan 0.000 0.487 351 A N 6.048 128.852 122.820 -0.027 0.000 2.374 351 A HA 1.012 5.332 4.320 0.000 0.000 0.317 351 A C -1.726 175.848 177.584 -0.017 0.000 1.094 351 A CA -1.117 50.906 52.037 -0.023 0.000 0.765 351 A CB 1.002 19.990 19.000 -0.020 0.000 1.268 351 A HN 0.643 nan 8.150 nan 0.000 0.438 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.010 0.000 0.726