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 2hox_1_A DATA FIRST_RESID 1 DATA SEQUENCE KMTWTMKAAE EAEAVANINc SEHGRAFLDG IISEGSPKcE cNTcYTGPDc DATA SEQUENCE SEKIQGcSAD VASGDGLFLE EYWKQHKEAS AVLVSPWHRM SYFFNPVSNF DATA SEQUENCE ISFELEKTIK ELHEVVGNAA AKDRYIVFGV GVTQLIHGLV ISLSPNMTAT DATA SEQUENCE PDAPESKVVA HAPFYPVFRE QTKYFDKKGY VWAGNAANYV NVSNPEQYIE DATA SEQUENCE MVTSPNNPEG LLRHAVIKGC KSIYDMVYYW PHYTPIKYKA DEDILLFTMS DATA SEQUENCE KFTGHSGSRF GWALIKDESV YNNLLNYMTK NTEGTPRETQ LRSLKVLKEV DATA SEQUENCE VAMVKTQKGT MRDLNTFGFK KLRERWVNIT ALLDQSDRFS YQELPQSEYC DATA SEQUENCE NYFRRMRPPS PSYAWVKcEW EEDKDcYQTF QNGRINTQNG VGFEASSRYV DATA SEQUENCE RLSLIKTQDD FDQLMYYLKD MVKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.551 176.600 -0.082 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 2 M N 2.449 121.999 119.600 -0.083 0.000 2.124 2 M HA 0.264 5.241 4.480 0.829 0.000 0.280 2 M C 0.354 176.597 176.300 -0.094 0.000 0.954 2 M CA -0.454 54.766 55.300 -0.133 0.000 0.958 2 M CB 1.881 34.407 32.600 -0.124 0.000 1.611 2 M HN 0.784 nan 8.290 nan 0.000 0.449 3 T N -1.178 113.304 114.554 -0.119 0.000 3.257 3 T HA 0.162 5.010 4.350 0.829 0.000 0.176 3 T C 1.312 176.021 174.700 0.015 0.000 0.892 3 T CA -0.142 61.954 62.100 -0.006 0.000 1.147 3 T CB -0.301 68.626 68.868 0.098 0.000 1.840 3 T HN 0.803 nan 8.240 nan 0.000 0.375 4 W N 3.100 124.425 121.300 0.041 0.000 2.465 4 W HA 0.029 5.186 4.660 0.829 0.000 0.268 4 W C 1.464 178.008 176.519 0.043 0.000 1.242 4 W CA 1.476 58.851 57.345 0.050 0.000 1.248 4 W CB -1.651 27.856 29.460 0.079 0.000 1.118 4 W HN 0.568 nan 8.180 nan 0.000 0.587 5 T N -1.816 112.432 114.554 -0.509 0.000 3.113 5 T HA -0.060 4.788 4.350 0.829 0.000 0.256 5 T C 1.785 176.378 174.700 -0.177 0.000 1.131 5 T CA 0.870 62.705 62.100 -0.441 0.000 1.074 5 T CB -0.388 68.071 68.868 -0.681 0.000 0.944 5 T HN 0.184 nan 8.240 nan 0.000 0.516 6 M N 0.620 120.153 119.600 -0.112 0.000 2.117 6 M HA -0.032 4.946 4.480 0.829 0.000 0.262 6 M C 2.321 178.605 176.300 -0.026 0.000 1.065 6 M CA 1.698 56.959 55.300 -0.065 0.000 1.114 6 M CB -0.130 32.446 32.600 -0.039 0.000 1.361 6 M HN 0.159 nan 8.290 nan 0.000 0.408 7 K N 0.498 120.904 120.400 0.010 0.000 2.032 7 K HA -0.108 4.710 4.320 0.829 0.000 0.209 7 K C 1.727 178.336 176.600 0.015 0.000 1.048 7 K CA 2.033 58.334 56.287 0.024 0.000 0.927 7 K CB -0.538 31.993 32.500 0.052 0.000 0.712 7 K HN 0.424 nan 8.250 nan 0.000 0.441 8 A N 0.353 123.185 122.820 0.019 0.000 1.902 8 A HA -0.034 4.784 4.320 0.829 0.000 0.217 8 A C 2.353 179.927 177.584 -0.016 0.000 1.181 8 A CA 1.963 54.005 52.037 0.010 0.000 0.623 8 A CB -1.052 17.959 19.000 0.020 0.000 0.818 8 A HN 0.437 nan 8.150 nan 0.000 0.443 9 A N -0.097 122.698 122.820 -0.041 0.000 1.877 9 A HA -0.189 4.629 4.320 0.829 0.000 0.216 9 A C 1.938 179.503 177.584 -0.032 0.000 1.186 9 A CA 1.655 53.662 52.037 -0.050 0.000 0.620 9 A CB -0.562 18.392 19.000 -0.076 0.000 0.822 9 A HN 0.629 nan 8.150 nan 0.000 0.443 10 E N -0.344 119.840 120.200 -0.026 0.000 2.110 10 E HA -0.202 4.646 4.350 0.829 0.000 0.193 10 E C 1.999 178.593 176.600 -0.010 0.000 0.988 10 E CA 1.291 57.681 56.400 -0.018 0.000 0.804 10 E CB -0.203 29.488 29.700 -0.014 0.000 0.745 10 E HN 0.738 nan 8.360 nan 0.000 0.458 11 E N 0.680 120.878 120.200 -0.004 0.000 2.077 11 E HA -0.186 4.662 4.350 0.829 0.000 0.193 11 E C 2.094 178.696 176.600 0.003 0.000 0.989 11 E CA 0.906 57.307 56.400 0.003 0.000 0.800 11 E CB -0.114 29.593 29.700 0.011 0.000 0.746 11 E HN 0.210 nan 8.360 nan 0.000 0.452 12 A N 1.539 124.359 122.820 -0.001 0.000 1.902 12 A HA -0.239 4.578 4.320 0.829 0.000 0.217 12 A C 1.944 179.526 177.584 -0.003 0.000 1.181 12 A CA 1.413 53.451 52.037 0.002 0.000 0.623 12 A CB -0.356 18.640 19.000 -0.006 0.000 0.818 12 A HN 0.161 nan 8.150 nan 0.000 0.443 13 E N -0.300 119.892 120.200 -0.013 0.000 2.106 13 E HA -0.087 4.761 4.350 0.829 0.000 0.192 13 E C 2.357 178.946 176.600 -0.017 0.000 0.984 13 E CA 0.834 57.224 56.400 -0.017 0.000 0.806 13 E CB -0.283 29.403 29.700 -0.022 0.000 0.750 13 E HN 0.614 nan 8.360 nan 0.000 0.458 14 A N 1.217 124.029 122.820 -0.013 0.000 1.877 14 A HA -0.149 4.668 4.320 0.829 0.000 0.216 14 A C 2.534 180.108 177.584 -0.016 0.000 1.186 14 A CA 1.292 53.320 52.037 -0.014 0.000 0.620 14 A CB -0.702 18.293 19.000 -0.008 0.000 0.822 14 A HN 0.110 nan 8.150 nan 0.000 0.443 15 V N -0.192 119.716 119.914 -0.011 0.000 2.427 15 V HA -0.203 4.415 4.120 0.829 0.000 0.248 15 V C 2.972 179.043 176.094 -0.039 0.000 1.051 15 V CA 1.764 64.053 62.300 -0.018 0.000 1.048 15 V CB -1.165 30.661 31.823 0.005 0.000 0.666 15 V HN 0.605 nan 8.190 nan 0.000 0.456 16 A N 0.107 122.910 122.820 -0.029 0.000 2.067 16 A HA -0.163 4.655 4.320 0.829 0.000 0.219 16 A C 1.912 179.468 177.584 -0.048 0.000 1.158 16 A CA 1.585 53.598 52.037 -0.040 0.000 0.661 16 A CB -0.497 18.489 19.000 -0.022 0.000 0.801 16 A HN 0.573 nan 8.150 nan 0.000 0.452 17 N N -0.208 118.468 118.700 -0.040 0.000 2.412 17 N HA 0.125 5.363 4.740 0.829 0.000 0.184 17 N C 0.110 175.595 175.510 -0.041 0.000 1.101 17 N CA 0.129 53.156 53.050 -0.038 0.000 0.881 17 N CB -0.077 38.392 38.487 -0.030 0.000 0.969 17 N HN 0.483 nan 8.380 nan 0.000 0.459 18 I N 1.812 122.354 120.570 -0.047 0.000 2.581 18 I HA -0.081 4.587 4.170 0.829 0.000 0.285 18 I C 0.578 176.660 176.117 -0.058 0.000 1.129 18 I CA -0.076 61.194 61.300 -0.049 0.000 1.397 18 I CB -0.126 37.842 38.000 -0.053 0.000 1.399 18 I HN -0.055 nan 8.210 nan 0.000 0.537 19 N N 5.537 124.209 118.700 -0.047 0.000 2.420 19 N HA 0.147 5.384 4.740 0.829 0.000 0.262 19 N C -0.287 175.193 175.510 -0.049 0.000 1.144 19 N CA -0.280 52.741 53.050 -0.050 0.000 0.952 19 N CB 0.524 38.987 38.487 -0.039 0.000 1.081 19 N HN 0.620 nan 8.380 nan 0.000 0.480 20 c N 3.295 121.857 118.600 -0.063 0.000 2.638 20 c HA 0.329 5.396 4.570 0.829 0.000 0.282 20 c C 0.726 174.785 174.090 -0.051 0.000 1.473 20 c CA -0.067 56.230 56.329 -0.053 0.000 1.781 20 c CB -2.529 39.936 42.510 -0.076 0.000 2.780 20 c HN 1.040 nan 8.230 nan 0.000 0.531 21 S N 1.407 117.072 115.700 -0.059 0.000 3.109 21 S HA -0.242 4.726 4.470 0.829 0.000 0.632 21 S C 0.433 174.919 174.600 -0.189 0.000 2.927 21 S CA 1.090 59.231 58.200 -0.099 0.000 3.233 21 S CB -0.394 62.782 63.200 -0.039 0.000 0.325 21 S HN 0.511 nan 8.310 nan 0.000 1.720 22 E N 1.145 121.126 120.200 -0.365 0.000 2.489 22 E HA 0.098 4.945 4.350 0.829 0.000 0.193 22 E C 0.946 177.219 176.600 -0.545 0.000 1.057 22 E CA 0.561 56.695 56.400 -0.443 0.000 0.866 22 E CB -0.427 28.970 29.700 -0.505 0.000 0.916 22 E HN 0.720 nan 8.360 nan 0.000 0.500 23 H N -0.745 118.185 119.070 -0.234 0.000 2.592 23 H HA 0.466 5.516 4.556 0.824 0.000 0.279 23 H C 0.822 176.040 175.328 -0.183 0.000 1.089 23 H CA 0.413 56.254 56.048 -0.344 0.000 1.150 23 H CB 1.290 30.610 29.762 -0.738 0.000 1.575 23 H HN 0.095 nan 8.280 nan 0.000 0.547 24 G N 0.755 109.525 108.800 -0.049 0.000 2.548 24 G HA2 0.492 4.950 3.960 0.829 0.000 0.301 24 G HA3 0.492 4.950 3.960 0.829 0.000 0.301 24 G C -1.317 173.520 174.900 -0.105 0.000 1.349 24 G CA -0.932 44.142 45.100 -0.043 0.000 0.792 24 G HN 0.174 nan 8.290 nan 0.000 0.481 25 R N -1.004 119.393 120.500 -0.171 0.000 2.690 25 R HA 0.805 5.642 4.340 0.829 0.000 0.269 25 R C -1.531 174.500 176.300 -0.448 0.000 1.037 25 R CA -0.264 55.651 56.100 -0.309 0.000 0.877 25 R CB 1.058 31.125 30.300 -0.388 0.000 1.255 25 R HN 1.704 nan 8.270 nan 0.000 0.467 26 A N 1.715 124.257 122.820 -0.464 0.000 2.340 26 A HA 0.828 5.645 4.320 0.829 0.000 0.331 26 A C -1.375 175.894 177.584 -0.524 0.000 1.140 26 A CA -0.607 51.196 52.037 -0.391 0.000 0.801 26 A CB 0.772 19.672 19.000 -0.166 0.000 1.234 26 A HN 0.430 nan 8.150 nan 0.000 0.469 27 F N 0.506 120.460 119.950 0.006 0.000 2.556 27 F HA 0.447 4.983 4.527 0.016 0.000 0.327 27 F C 1.301 177.102 175.800 0.001 0.000 1.059 27 F CA -0.826 57.175 58.000 0.003 0.000 0.953 27 F CB 1.445 40.448 39.000 0.005 0.000 1.227 27 F HN 0.494 nan 8.300 nan 0.000 0.478 28 L N 0.712 122.063 121.223 0.213 0.000 2.081 28 L HA -0.216 4.622 4.340 0.829 0.000 0.212 28 L C 1.320 178.245 176.870 0.091 0.000 1.080 28 L CA 1.688 56.593 54.840 0.108 0.000 0.754 28 L CB -0.343 41.758 42.059 0.070 0.000 0.893 28 L HN 0.659 nan 8.230 nan 0.000 0.433 29 D N -0.740 119.723 120.400 0.104 0.000 2.427 29 D HA 0.094 5.232 4.640 0.829 0.000 0.224 29 D C 0.792 177.147 176.300 0.092 0.000 1.157 29 D CA -0.141 53.902 54.000 0.071 0.000 0.828 29 D CB -0.416 40.404 40.800 0.032 0.000 0.974 29 D HN 0.067 nan 8.370 nan 0.000 0.498 30 G N 0.387 109.266 108.800 0.131 0.000 2.636 30 G HA2 0.347 4.805 3.960 0.829 0.000 0.246 30 G HA3 0.347 4.805 3.960 0.829 0.000 0.246 30 G C 0.248 175.192 174.900 0.073 0.000 1.216 30 G CA -0.739 44.434 45.100 0.123 0.000 0.854 30 G HN 0.303 nan 8.290 nan 0.000 0.572 31 I N 1.067 121.676 120.570 0.065 0.000 2.668 31 I HA -0.045 4.622 4.170 0.829 0.000 0.285 31 I C 0.306 176.445 176.117 0.037 0.000 1.168 31 I CA -0.103 61.224 61.300 0.046 0.000 1.424 31 I CB 0.478 38.505 38.000 0.044 0.000 1.377 31 I HN 0.087 nan 8.210 nan 0.000 0.560 32 I N 5.770 126.359 120.570 0.031 0.000 2.441 32 I HA 0.118 4.786 4.170 0.829 0.000 0.287 32 I C 0.459 176.589 176.117 0.021 0.000 1.049 32 I CA 0.463 61.778 61.300 0.025 0.000 1.381 32 I CB 1.064 39.078 38.000 0.023 0.000 1.409 32 I HN 0.499 nan 8.210 nan 0.000 0.523 33 S N 6.116 121.827 115.700 0.017 0.000 2.647 33 S HA 0.308 5.276 4.470 0.829 0.000 0.300 33 S C -0.113 174.494 174.600 0.012 0.000 1.129 33 S CA -0.407 57.802 58.200 0.015 0.000 1.029 33 S CB 0.711 63.919 63.200 0.014 0.000 1.007 33 S HN 0.612 nan 8.310 nan 0.000 0.484 34 E N 2.755 122.961 120.200 0.011 0.000 2.360 34 E HA -0.240 4.608 4.350 0.829 0.000 0.238 34 E C 0.884 177.489 176.600 0.009 0.000 1.186 34 E CA 1.235 57.640 56.400 0.009 0.000 0.719 34 E CB -1.820 27.884 29.700 0.008 0.000 1.236 34 E HN 1.596 nan 8.360 nan 0.000 0.386 35 G N -1.235 107.571 108.800 0.011 0.000 2.179 35 G HA2 -0.326 4.132 3.960 0.829 0.000 0.260 35 G HA3 -0.326 4.132 3.960 0.829 0.000 0.260 35 G C 0.240 175.147 174.900 0.011 0.000 0.977 35 G CA 0.516 45.622 45.100 0.011 0.000 0.641 35 G HN 0.453 nan 8.290 nan 0.000 0.533 36 S N 1.437 117.144 115.700 0.010 0.000 2.548 36 S HA 0.722 5.690 4.470 0.829 0.000 0.286 36 S C -2.756 171.851 174.600 0.012 0.000 1.098 36 S CA -1.030 57.176 58.200 0.009 0.000 0.930 36 S CB 3.209 66.410 63.200 0.003 0.000 1.070 36 S HN 0.203 nan 8.310 nan 0.000 0.480 37 P HA 0.180 nan 4.420 nan 0.000 0.271 37 P C -0.857 176.448 177.300 0.009 0.000 1.216 37 P CA -0.331 62.783 63.100 0.022 0.000 0.776 37 P CB 0.329 32.051 31.700 0.037 0.000 0.881 38 K N 1.499 121.909 120.400 0.017 0.000 2.355 38 K HA 0.168 4.986 4.320 0.829 0.000 0.270 38 K C 0.055 176.649 176.600 -0.009 0.000 1.003 38 K CA -0.342 55.950 56.287 0.009 0.000 0.957 38 K CB 0.193 32.706 32.500 0.022 0.000 0.939 38 K HN 0.482 nan 8.250 nan 0.000 0.482 39 c N 2.795 121.383 118.600 -0.021 0.000 2.596 39 c HA 0.003 5.070 4.570 0.829 0.000 0.414 39 c C 0.493 174.575 174.090 -0.014 0.000 1.396 39 c CA -0.027 56.276 56.329 -0.042 0.000 1.698 39 c CB -1.046 41.447 42.510 -0.028 0.000 2.572 39 c HN 0.639 nan 8.230 nan 0.000 0.604 40 E N 1.650 121.831 120.200 -0.032 0.000 2.133 40 E HA 0.353 5.201 4.350 0.829 0.000 0.274 40 E C -0.759 175.862 176.600 0.035 0.000 0.930 40 E CA -0.412 56.005 56.400 0.029 0.000 0.770 40 E CB 0.982 30.729 29.700 0.078 0.000 1.104 40 E HN 0.666 nan 8.360 nan 0.000 0.403 41 c N 3.061 121.704 118.600 0.072 0.000 2.366 41 c HA 0.334 5.402 4.570 0.829 0.000 0.345 41 c C 0.638 174.807 174.090 0.131 0.000 1.209 41 c CA -1.165 55.222 56.329 0.097 0.000 2.050 41 c CB 0.296 42.883 42.510 0.129 0.000 2.359 41 c HN 0.726 nan 8.230 nan 0.000 0.527 42 N N 1.101 119.891 118.700 0.148 0.000 2.297 42 N HA 0.095 5.332 4.740 0.829 0.000 0.232 42 N C 0.116 175.773 175.510 0.245 0.000 1.311 42 N CA 0.347 53.511 53.050 0.190 0.000 0.897 42 N CB 0.180 38.779 38.487 0.187 0.000 1.137 42 N HN 0.662 nan 8.380 nan 0.000 0.449 43 T N 0.649 115.331 114.554 0.213 0.000 2.905 43 T HA -0.002 4.846 4.350 0.829 0.000 0.299 43 T C 0.789 175.579 174.700 0.150 0.000 1.024 43 T CA 0.028 62.228 62.100 0.167 0.000 1.151 43 T CB -0.409 68.550 68.868 0.151 0.000 0.987 43 T HN 0.649 nan 8.240 nan 0.000 0.535 44 c N 1.901 120.529 118.600 0.047 0.000 4.497 44 c HA -0.148 4.920 4.570 0.829 0.000 0.268 44 c C 0.188 174.082 174.090 -0.326 0.000 1.343 44 c CA 0.195 56.453 56.329 -0.117 0.000 1.742 44 c CB -3.173 39.239 42.510 -0.162 0.000 1.450 44 c HN 0.906 nan 8.230 nan 0.000 0.733 45 Y N -0.776 119.503 120.300 -0.036 0.000 2.487 45 Y HA 0.704 5.755 4.550 0.835 0.000 0.337 45 Y C 0.484 176.371 175.900 -0.022 0.000 1.076 45 Y CA 0.240 58.301 58.100 -0.065 0.000 1.115 45 Y CB 1.635 40.035 38.460 -0.100 0.000 1.235 45 Y HN 0.243 nan 8.280 nan 0.000 0.468 46 T N 0.028 114.655 114.554 0.122 0.000 2.731 46 T HA 0.694 5.541 4.350 0.829 0.000 0.300 46 T C -0.656 174.087 174.700 0.073 0.000 1.283 46 T CA 0.150 62.295 62.100 0.075 0.000 1.005 46 T CB 1.267 70.154 68.868 0.031 0.000 1.420 46 T HN 1.390 nan 8.240 nan 0.000 0.503 47 G N 1.492 110.322 108.800 0.050 0.000 2.603 47 G HA2 -0.004 4.454 3.960 0.829 0.000 0.686 47 G HA3 -0.004 4.454 3.960 0.829 0.000 0.686 47 G C -2.216 172.706 174.900 0.038 0.000 1.286 47 G CA -0.073 45.051 45.100 0.041 0.000 0.871 47 G HN 0.644 nan 8.290 nan 0.000 0.568 48 P HA 0.066 nan 4.420 nan 0.000 0.219 48 P C 0.714 178.024 177.300 0.016 0.000 1.150 48 P CA 2.030 65.142 63.100 0.020 0.000 0.814 48 P CB 0.051 31.760 31.700 0.014 0.000 0.787 49 D N -1.644 118.770 120.400 0.022 0.000 2.643 49 D HA 0.063 5.200 4.640 0.829 0.000 0.244 49 D C -0.010 176.314 176.300 0.039 0.000 1.257 49 D CA -0.924 53.086 54.000 0.017 0.000 0.831 49 D CB -1.346 39.459 40.800 0.008 0.000 1.043 49 D HN 0.017 nan 8.370 nan 0.000 0.488 50 c N 0.722 119.357 118.600 0.059 0.000 4.297 50 c HA -0.190 4.877 4.570 0.829 0.000 0.290 50 c C 2.050 176.225 174.090 0.141 0.000 1.444 50 c CA 1.080 57.468 56.329 0.098 0.000 1.982 50 c CB -3.195 39.359 42.510 0.074 0.000 1.276 50 c HN 0.640 nan 8.230 nan 0.000 0.797 51 S N -1.347 114.432 115.700 0.131 0.000 2.524 51 S HA 0.113 5.080 4.470 0.829 0.000 0.216 51 S C 0.121 174.815 174.600 0.157 0.000 0.987 51 S CA 0.131 58.427 58.200 0.160 0.000 0.909 51 S CB 0.055 63.320 63.200 0.109 0.000 0.781 51 S HN 0.783 nan 8.310 nan 0.000 0.521 52 E N 1.941 122.217 120.200 0.127 0.000 2.194 52 E HA 0.346 5.194 4.350 0.829 0.000 0.284 52 E C -0.727 175.861 176.600 -0.020 0.000 1.035 52 E CA -0.498 55.934 56.400 0.054 0.000 0.836 52 E CB 0.789 30.503 29.700 0.023 0.000 1.070 52 E HN 0.101 nan 8.360 nan 0.000 0.401 53 K N 3.741 124.054 120.400 -0.146 0.000 2.312 53 K HA 0.183 5.001 4.320 0.829 0.000 0.287 53 K C -0.696 175.746 176.600 -0.263 0.000 1.062 53 K CA -0.204 55.831 56.287 -0.421 0.000 0.934 53 K CB 0.332 32.577 32.500 -0.426 0.000 1.027 53 K HN 0.438 nan 8.250 nan 0.000 0.478 54 I N 5.792 126.200 120.570 -0.269 0.000 2.505 54 I HA -0.042 4.626 4.170 0.829 0.000 0.287 54 I C 0.778 176.816 176.117 -0.131 0.000 1.104 54 I CA -0.122 61.089 61.300 -0.147 0.000 1.387 54 I CB 0.533 38.468 38.000 -0.108 0.000 1.404 54 I HN 0.661 nan 8.210 nan 0.000 0.528 55 Q N 5.872 125.621 119.800 -0.085 0.000 2.327 55 Q HA 0.375 5.213 4.340 0.829 0.000 0.254 55 Q C 0.731 176.721 176.000 -0.016 0.000 0.952 55 Q CA -0.074 55.695 55.803 -0.056 0.000 0.884 55 Q CB 1.116 29.830 28.738 -0.041 0.000 1.224 55 Q HN 0.914 nan 8.270 nan 0.000 0.422 56 G N 1.394 110.210 108.800 0.026 0.000 2.246 56 G HA2 -0.304 4.153 3.960 0.829 0.000 0.273 56 G HA3 -0.304 4.153 3.960 0.829 0.000 0.273 56 G C -0.206 174.719 174.900 0.041 0.000 1.055 56 G CA 0.026 45.158 45.100 0.055 0.000 0.851 56 G HN 0.888 nan 8.290 nan 0.000 0.500 57 c N 0.834 119.475 118.600 0.068 0.000 2.329 57 c HA 0.784 5.851 4.570 0.829 0.000 0.329 57 c C 1.096 175.248 174.090 0.103 0.000 1.275 57 c CA -0.099 56.255 56.329 0.042 0.000 1.726 57 c CB 0.801 43.308 42.510 -0.005 0.000 2.291 57 c HN 0.609 nan 8.230 nan 0.000 0.514 58 S N 3.653 119.363 115.700 0.018 0.000 2.564 58 S HA 0.486 5.454 4.470 0.829 0.000 0.278 58 S C 0.418 175.085 174.600 0.111 0.000 1.333 58 S CA -0.174 58.007 58.200 -0.033 0.000 1.048 58 S CB 0.836 63.989 63.200 -0.079 0.000 0.900 58 S HN 1.123 nan 8.310 nan 0.000 0.505 59 A N 2.391 125.335 122.820 0.207 0.000 2.445 59 A HA 0.306 5.123 4.320 0.829 0.000 0.242 59 A C 0.093 177.758 177.584 0.135 0.000 1.075 59 A CA -0.171 51.998 52.037 0.221 0.000 0.777 59 A CB 0.142 19.326 19.000 0.307 0.000 1.013 59 A HN 0.720 nan 8.150 nan 0.000 0.493 60 D N 1.553 122.037 120.400 0.139 0.000 2.440 60 D HA 0.361 5.499 4.640 0.829 0.000 0.252 60 D C -0.222 176.167 176.300 0.148 0.000 1.180 60 D CA -0.202 53.874 54.000 0.126 0.000 0.894 60 D CB 1.304 42.174 40.800 0.117 0.000 1.111 60 D HN 0.510 nan 8.370 nan 0.000 0.544 61 V N 1.936 121.939 119.914 0.149 0.000 2.909 61 V HA 0.577 5.195 4.120 0.829 0.000 0.362 61 V C 1.252 177.455 176.094 0.182 0.000 1.356 61 V CA 0.275 62.678 62.300 0.172 0.000 1.195 61 V CB 0.176 32.104 31.823 0.176 0.000 1.256 61 V HN 0.363 nan 8.190 nan 0.000 0.567 62 A N 0.601 123.524 122.820 0.172 0.000 1.872 62 A HA 0.125 4.943 4.320 0.829 0.000 0.214 62 A C 1.587 179.295 177.584 0.206 0.000 1.187 62 A CA 1.510 53.657 52.037 0.184 0.000 0.614 62 A CB -0.337 18.764 19.000 0.169 0.000 0.826 62 A HN 0.767 nan 8.150 nan 0.000 0.442 63 S N -0.171 115.647 115.700 0.198 0.000 2.537 63 S HA 0.462 5.429 4.470 0.829 0.000 0.275 63 S C 0.544 175.308 174.600 0.273 0.000 1.272 63 S CA -0.072 58.254 58.200 0.210 0.000 1.050 63 S CB 0.940 64.240 63.200 0.166 0.000 0.961 63 S HN 0.658 nan 8.310 nan 0.000 0.496 64 G N 3.374 112.379 108.800 0.342 0.000 2.985 64 G HA2 0.228 4.685 3.960 0.829 0.000 0.282 64 G HA3 0.228 4.685 3.960 0.829 0.000 0.282 64 G C -0.581 174.470 174.900 0.252 0.000 0.791 64 G CA -0.356 44.975 45.100 0.385 0.000 1.934 64 G HN 0.686 nan 8.290 nan 0.000 0.563 65 D N 1.800 122.328 120.400 0.213 0.000 2.414 65 D HA 0.327 5.465 4.640 0.829 0.000 0.232 65 D C 1.057 177.476 176.300 0.198 0.000 1.070 65 D CA -0.679 53.426 54.000 0.174 0.000 0.839 65 D CB 1.234 42.126 40.800 0.152 0.000 1.079 65 D HN 0.171 nan 8.370 nan 0.000 0.521 66 G N 3.783 112.704 108.800 0.203 0.000 3.263 66 G HA2 0.035 4.492 3.960 0.829 0.000 0.246 66 G HA3 0.035 4.492 3.960 0.829 0.000 0.246 66 G C 1.347 176.331 174.900 0.141 0.000 0.982 66 G CA -0.124 45.142 45.100 0.277 0.000 1.897 66 G HN 0.604 nan 8.290 nan 0.000 0.624 67 L N 0.091 121.423 121.223 0.181 0.000 2.362 67 L HA -0.048 4.790 4.340 0.829 0.000 0.219 67 L C 2.544 179.490 176.870 0.127 0.000 1.134 67 L CA 0.616 55.529 54.840 0.122 0.000 0.807 67 L CB -0.462 41.688 42.059 0.150 0.000 0.927 67 L HN 0.611 nan 8.230 nan 0.000 0.447 68 F N -0.159 119.821 119.950 0.050 0.000 2.307 68 F HA -0.150 4.877 4.527 0.834 0.000 0.301 68 F C 1.683 177.543 175.800 0.099 0.000 1.076 68 F CA 1.129 59.161 58.000 0.053 0.000 1.383 68 F CB -0.766 38.234 39.000 0.000 0.000 1.055 68 F HN -0.054 nan 8.300 nan 0.000 0.526 69 L N 0.287 121.130 121.223 -0.632 0.000 2.592 69 L HA 0.081 4.919 4.340 0.829 0.000 0.227 69 L C 2.354 179.104 176.870 -0.199 0.000 1.127 69 L CA 0.384 54.876 54.840 -0.581 0.000 0.884 69 L CB -0.624 40.964 42.059 -0.785 0.000 1.065 69 L HN 0.267 nan 8.230 nan 0.000 0.457 70 E N 1.079 121.243 120.200 -0.060 0.000 2.118 70 E HA -0.302 4.546 4.350 0.829 0.000 0.195 70 E C 1.954 178.562 176.600 0.014 0.000 0.992 70 E CA 1.386 57.809 56.400 0.038 0.000 0.804 70 E CB 0.157 29.893 29.700 0.060 0.000 0.741 70 E HN 0.486 nan 8.360 nan 0.000 0.458 71 E N -0.583 119.618 120.200 0.002 0.000 2.110 71 E HA -0.237 4.611 4.350 0.829 0.000 0.193 71 E C 1.867 178.353 176.600 -0.190 0.000 0.988 71 E CA 1.083 57.489 56.400 0.011 0.000 0.804 71 E CB -0.203 29.620 29.700 0.205 0.000 0.745 71 E HN 0.396 nan 8.360 nan 0.000 0.458 72 Y N -0.425 119.452 120.300 -0.704 0.000 2.145 72 Y HA -0.221 4.821 4.550 0.821 0.000 0.286 72 Y C 1.632 177.120 175.900 -0.685 0.000 1.145 72 Y CA 2.071 59.488 58.100 -1.138 0.000 1.148 72 Y CB -0.545 36.832 38.460 -1.806 0.000 0.981 72 Y HN 0.104 nan 8.280 nan 0.000 0.507 73 W N 0.807 122.001 121.300 -0.177 0.000 2.465 73 W HA -0.072 5.073 4.660 0.808 0.000 0.268 73 W C 2.119 178.569 176.519 -0.115 0.000 1.242 73 W CA 0.992 58.264 57.345 -0.122 0.000 1.248 73 W CB -0.127 29.314 29.460 -0.032 0.000 1.118 73 W HN -0.080 nan 8.180 nan 0.000 0.587 74 K N 0.297 120.708 120.400 0.019 0.000 2.439 74 K HA -0.115 4.702 4.320 0.829 0.000 0.197 74 K C 1.472 178.009 176.600 -0.106 0.000 1.041 74 K CA 0.870 57.146 56.287 -0.018 0.000 0.970 74 K CB -0.126 32.361 32.500 -0.022 0.000 0.773 74 K HN 0.335 nan 8.250 nan 0.000 0.479 75 Q N -0.707 118.959 119.800 -0.223 0.000 2.319 75 Q HA 0.044 4.882 4.340 0.829 0.000 0.202 75 Q C 0.205 175.858 176.000 -0.578 0.000 0.896 75 Q CA 0.373 55.958 55.803 -0.362 0.000 0.942 75 Q CB 0.602 29.084 28.738 -0.425 0.000 1.083 75 Q HN 0.374 nan 8.270 nan 0.000 0.510 76 H N -0.579 118.302 119.070 -0.315 0.000 2.562 76 H HA 0.239 5.290 4.556 0.825 0.000 0.249 76 H C 0.564 175.880 175.328 -0.021 0.000 1.195 76 H CA -0.177 55.754 56.048 -0.195 0.000 0.938 76 H CB 0.655 30.241 29.762 -0.293 0.000 1.891 76 H HN 0.118 nan 8.280 nan 0.000 0.595 77 K N 1.008 121.417 120.400 0.015 0.000 1.991 77 K HA -0.194 4.623 4.320 0.829 0.000 0.212 77 K C 1.913 178.525 176.600 0.019 0.000 1.049 77 K CA 1.414 57.719 56.287 0.031 0.000 0.932 77 K CB 0.259 32.751 32.500 -0.013 0.000 0.717 77 K HN 0.361 nan 8.250 nan 0.000 0.441 78 E N 0.680 120.873 120.200 -0.012 0.000 2.077 78 E HA -0.189 4.659 4.350 0.829 0.000 0.193 78 E C 1.926 178.527 176.600 0.002 0.000 0.989 78 E CA 1.122 57.511 56.400 -0.018 0.000 0.800 78 E CB -0.030 29.650 29.700 -0.034 0.000 0.746 78 E HN 0.327 nan 8.360 nan 0.000 0.452 79 A N -0.134 122.705 122.820 0.032 0.000 1.968 79 A HA -0.016 4.802 4.320 0.829 0.000 0.217 79 A C 2.093 179.713 177.584 0.061 0.000 1.169 79 A CA 1.419 53.489 52.037 0.055 0.000 0.638 79 A CB 0.082 19.145 19.000 0.105 0.000 0.812 79 A HN 0.214 nan 8.150 nan 0.000 0.446 80 S N -1.273 114.477 115.700 0.082 0.000 2.603 80 S HA 0.517 5.484 4.470 0.829 0.000 0.232 80 S C 0.791 175.362 174.600 -0.047 0.000 1.016 80 S CA 0.101 58.320 58.200 0.033 0.000 0.976 80 S CB 0.178 63.447 63.200 0.114 0.000 0.921 80 S HN 0.729 nan 8.310 nan 0.000 0.516 81 A N 1.470 124.274 122.820 -0.027 0.000 2.466 81 A HA 0.538 5.355 4.320 0.829 0.000 0.238 81 A C -0.088 177.443 177.584 -0.088 0.000 1.074 81 A CA 0.094 52.096 52.037 -0.059 0.000 0.774 81 A CB 0.369 19.344 19.000 -0.041 0.000 1.015 81 A HN 0.329 nan 8.150 nan 0.000 0.498 82 V N 3.461 123.309 119.914 -0.110 0.000 2.760 82 V HA 0.504 5.121 4.120 0.829 0.000 0.309 82 V C -1.290 174.728 176.094 -0.126 0.000 1.077 82 V CA -0.880 61.342 62.300 -0.129 0.000 0.910 82 V CB 1.821 33.543 31.823 -0.169 0.000 1.008 82 V HN 0.909 nan 8.190 nan 0.000 0.424 83 L N 7.740 128.886 121.223 -0.128 0.000 2.262 83 L HA 0.586 5.424 4.340 0.829 0.000 0.288 83 L C -0.659 176.130 176.870 -0.135 0.000 1.035 83 L CA -0.029 54.740 54.840 -0.119 0.000 0.820 83 L CB 1.425 43.403 42.059 -0.136 0.000 1.204 83 L HN 0.533 nan 8.230 nan 0.000 0.424 84 V N 5.077 124.908 119.914 -0.139 0.000 2.368 84 V HA 0.231 4.849 4.120 0.829 0.000 0.266 84 V C 0.910 176.934 176.094 -0.116 0.000 1.045 84 V CA -0.507 61.677 62.300 -0.192 0.000 0.899 84 V CB 0.888 32.590 31.823 -0.202 0.000 1.006 84 V HN 0.936 nan 8.190 nan 0.000 0.470 85 S N 6.866 122.454 115.700 -0.186 0.000 2.579 85 S HA 0.245 5.213 4.470 0.829 0.000 0.275 85 S C -1.110 173.309 174.600 -0.303 0.000 1.345 85 S CA -0.797 57.214 58.200 -0.314 0.000 1.031 85 S CB 0.843 63.415 63.200 -1.048 0.000 0.892 85 S HN 0.637 nan 8.310 nan 0.000 0.529 86 P HA 0.086 nan 4.420 nan 0.000 0.242 86 P C 0.416 177.774 177.300 0.096 0.000 1.197 86 P CA 0.564 63.676 63.100 0.020 0.000 0.765 86 P CB -0.381 31.387 31.700 0.113 0.000 0.936 87 W N -1.416 119.870 121.300 -0.023 0.000 3.008 87 W HA 0.321 5.481 4.660 0.833 0.000 0.355 87 W C 0.287 176.796 176.519 -0.017 0.000 1.095 87 W CA -0.706 56.615 57.345 -0.041 0.000 1.738 87 W CB -1.518 27.896 29.460 -0.076 0.000 1.091 87 W HN -0.138 nan 8.180 nan 0.000 0.574 88 H N 3.348 122.124 119.070 -0.490 0.000 3.107 88 H HA 0.103 5.158 4.556 0.832 0.000 0.301 88 H C 0.970 176.194 175.328 -0.174 0.000 0.981 88 H CA 0.645 56.479 56.048 -0.358 0.000 1.443 88 H CB 0.452 30.024 29.762 -0.316 0.000 1.479 88 H HN 0.178 nan 8.280 nan 0.000 0.564 89 R N 4.488 124.603 120.500 -0.642 0.000 2.965 89 R HA -0.254 4.584 4.340 0.829 0.000 0.245 89 R C 0.726 176.873 176.300 -0.256 0.000 0.861 89 R CA 0.835 56.647 56.100 -0.479 0.000 0.614 89 R CB -1.062 28.853 30.300 -0.642 0.000 1.229 89 R HN 0.843 nan 8.270 nan 0.000 0.503 90 M N -0.387 119.117 119.600 -0.161 0.000 2.200 90 M HA -0.082 4.896 4.480 0.829 0.000 0.265 90 M C 1.363 177.543 176.300 -0.201 0.000 1.066 90 M CA 1.027 56.245 55.300 -0.136 0.000 1.127 90 M CB 0.043 32.609 32.600 -0.057 0.000 1.379 90 M HN 0.356 nan 8.290 nan 0.000 0.420 91 S N -0.606 114.995 115.700 -0.164 0.000 2.566 91 S HA -0.046 4.921 4.470 0.829 0.000 0.280 91 S C 0.752 175.187 174.600 -0.274 0.000 1.343 91 S CA -0.218 57.894 58.200 -0.147 0.000 1.036 91 S CB 0.368 63.566 63.200 -0.002 0.000 0.866 91 S HN 0.300 nan 8.310 nan 0.000 0.526 92 Y N 1.861 121.953 120.300 -0.346 0.000 2.384 92 Y HA -0.000 5.048 4.550 0.830 0.000 0.289 92 Y C 0.346 175.903 175.900 -0.572 0.000 1.152 92 Y CA 0.813 58.531 58.100 -0.637 0.000 1.258 92 Y CB 0.056 37.828 38.460 -1.147 0.000 0.979 92 Y HN 0.453 nan 8.280 nan 0.000 0.549 93 F N -2.272 117.810 119.950 0.221 0.000 2.561 93 F HA 0.405 5.430 4.527 0.831 0.000 0.321 93 F C -0.349 175.455 175.800 0.007 0.000 1.065 93 F CA -2.002 56.126 58.000 0.214 0.000 0.934 93 F CB 0.558 39.668 39.000 0.184 0.000 1.215 93 F HN -0.387 nan 8.300 nan 0.000 0.471 94 F N 0.866 121.017 119.950 0.335 0.000 2.399 94 F HA 0.283 5.307 4.527 0.828 0.000 0.313 94 F C 0.572 176.468 175.800 0.160 0.000 1.202 94 F CA -0.209 57.913 58.000 0.203 0.000 1.192 94 F CB 0.480 39.587 39.000 0.178 0.000 1.256 94 F HN 0.330 nan 8.300 nan 0.000 0.558 95 N N 1.893 120.773 118.700 0.300 0.000 2.540 95 N HA 0.313 5.551 4.740 0.829 0.000 0.275 95 N C -2.694 172.885 175.510 0.116 0.000 1.053 95 N CA -1.533 51.615 53.050 0.164 0.000 0.876 95 N CB 0.752 39.308 38.487 0.115 0.000 1.284 95 N HN 0.319 nan 8.380 nan 0.000 0.518 96 P HA 0.162 nan 4.420 nan 0.000 0.272 96 P C -0.049 177.315 177.300 0.106 0.000 1.240 96 P CA -0.498 62.635 63.100 0.056 0.000 0.791 96 P CB 0.530 32.233 31.700 0.005 0.000 0.978 97 V N -0.991 118.961 119.914 0.063 0.000 2.694 97 V HA 0.269 4.887 4.120 0.829 0.000 0.306 97 V C 0.659 176.792 176.094 0.064 0.000 1.054 97 V CA 0.514 62.858 62.300 0.074 0.000 1.161 97 V CB 0.049 31.825 31.823 -0.078 0.000 0.916 97 V HN 0.803 nan 8.190 nan 0.000 0.490 98 S N 1.497 117.255 115.700 0.097 0.000 2.949 98 S HA 0.267 5.234 4.470 0.829 0.000 0.246 98 S C 0.262 174.865 174.600 0.004 0.000 0.899 98 S CA -0.108 58.119 58.200 0.044 0.000 1.091 98 S CB -0.765 62.444 63.200 0.016 0.000 1.199 98 S HN 1.094 nan 8.310 nan 0.000 0.507 99 N N 1.463 120.105 118.700 -0.098 0.000 2.735 99 N HA -0.204 5.034 4.740 0.829 0.000 0.248 99 N C -0.495 174.985 175.510 -0.050 0.000 1.083 99 N CA 1.121 54.036 53.050 -0.225 0.000 0.703 99 N CB -1.999 36.425 38.487 -0.104 0.000 1.005 99 N HN 0.722 nan 8.380 nan 0.000 0.550 100 F N -3.155 116.982 119.950 0.312 0.000 3.034 100 F HA -0.254 4.771 4.527 0.830 0.000 0.286 100 F C 0.541 176.568 175.800 0.378 0.000 0.804 100 F CA 0.387 58.652 58.000 0.441 0.000 1.161 100 F CB -2.085 37.098 39.000 0.305 0.000 1.317 100 F HN 0.217 nan 8.300 nan 0.000 0.453 101 I N -0.028 120.615 120.570 0.123 0.000 2.382 101 I HA 0.246 4.914 4.170 0.829 0.000 0.286 101 I C 0.585 176.366 176.117 -0.559 0.000 1.002 101 I CA -0.750 60.411 61.300 -0.231 0.000 1.135 101 I CB 1.692 39.426 38.000 -0.444 0.000 1.288 101 I HN 0.067 nan 8.210 nan 0.000 0.448 102 S N 5.404 120.832 115.700 -0.453 0.000 2.515 102 S HA -0.003 4.965 4.470 0.829 0.000 0.285 102 S C 1.027 175.554 174.600 -0.122 0.000 1.265 102 S CA 0.004 57.903 58.200 -0.503 0.000 1.079 102 S CB 0.089 63.320 63.200 0.052 0.000 0.877 102 S HN 0.528 nan 8.310 nan 0.000 0.493 103 F N 4.985 124.787 119.950 -0.247 0.000 2.095 103 F HA -0.088 4.937 4.527 0.829 0.000 0.298 103 F C 2.188 177.966 175.800 -0.037 0.000 1.104 103 F CA 1.913 59.850 58.000 -0.106 0.000 1.232 103 F CB -0.127 38.826 39.000 -0.077 0.000 0.987 103 F HN 0.643 nan 8.300 nan 0.000 0.475 104 E N 0.271 120.575 120.200 0.173 0.000 2.110 104 E HA -0.201 4.646 4.350 0.829 0.000 0.193 104 E C 2.181 178.760 176.600 -0.035 0.000 0.988 104 E CA 1.064 57.507 56.400 0.071 0.000 0.804 104 E CB -0.741 29.040 29.700 0.136 0.000 0.745 104 E HN 0.412 nan 8.360 nan 0.000 0.458 105 L N 1.598 122.829 121.223 0.013 0.000 2.056 105 L HA -0.126 4.711 4.340 0.829 0.000 0.207 105 L C 2.300 179.168 176.870 -0.004 0.000 1.078 105 L CA 1.914 56.752 54.840 -0.003 0.000 0.749 105 L CB -0.585 41.505 42.059 0.052 0.000 0.901 105 L HN 0.078 nan 8.230 nan 0.000 0.433 106 E N -0.301 119.931 120.200 0.054 0.000 2.070 106 E HA -0.350 4.498 4.350 0.829 0.000 0.197 106 E C 2.282 178.765 176.600 -0.195 0.000 1.004 106 E CA 1.920 58.286 56.400 -0.057 0.000 0.805 106 E CB -0.177 29.424 29.700 -0.165 0.000 0.744 106 E HN 0.520 nan 8.360 nan 0.000 0.451 107 K N -0.508 119.708 120.400 -0.306 0.000 2.032 107 K HA -0.138 4.679 4.320 0.829 0.000 0.209 107 K C 2.092 178.587 176.600 -0.175 0.000 1.048 107 K CA 1.969 58.083 56.287 -0.288 0.000 0.927 107 K CB -0.143 32.153 32.500 -0.341 0.000 0.712 107 K HN 0.084 nan 8.250 nan 0.000 0.441 108 T N 1.191 115.652 114.554 -0.155 0.000 2.821 108 T HA -0.050 4.798 4.350 0.829 0.000 0.267 108 T C 1.786 176.374 174.700 -0.187 0.000 1.046 108 T CA 1.277 63.295 62.100 -0.136 0.000 1.139 108 T CB -0.103 68.693 68.868 -0.120 0.000 0.871 108 T HN 0.184 nan 8.240 nan 0.000 0.454 109 I N 0.659 121.070 120.570 -0.265 0.000 2.226 109 I HA -0.171 4.497 4.170 0.829 0.000 0.245 109 I C 2.504 178.485 176.117 -0.227 0.000 1.100 109 I CA 1.337 62.388 61.300 -0.415 0.000 1.374 109 I CB -0.199 37.399 38.000 -0.670 0.000 1.057 109 I HN 0.177 nan 8.210 nan 0.000 0.413 110 K N 0.277 120.607 120.400 -0.116 0.000 2.097 110 K HA -0.228 4.589 4.320 0.829 0.000 0.205 110 K C 2.038 178.622 176.600 -0.027 0.000 1.050 110 K CA 1.334 57.611 56.287 -0.017 0.000 0.938 110 K CB -0.149 32.320 32.500 -0.052 0.000 0.718 110 K HN 0.322 nan 8.250 nan 0.000 0.442 111 E N 1.048 121.208 120.200 -0.068 0.000 2.110 111 E HA -0.204 4.643 4.350 0.829 0.000 0.193 111 E C 2.018 178.593 176.600 -0.042 0.000 0.988 111 E CA 0.686 57.060 56.400 -0.045 0.000 0.804 111 E CB 0.042 29.715 29.700 -0.045 0.000 0.745 111 E HN 0.112 nan 8.360 nan 0.000 0.458 112 L N 1.002 122.166 121.223 -0.099 0.000 2.017 112 L HA -0.200 4.637 4.340 0.829 0.000 0.208 112 L C 2.153 178.957 176.870 -0.111 0.000 1.073 112 L CA 1.929 56.702 54.840 -0.112 0.000 0.745 112 L CB -0.610 41.323 42.059 -0.208 0.000 0.894 112 L HN 0.247 nan 8.230 nan 0.000 0.432 113 H N -0.469 118.581 119.070 -0.034 0.000 2.423 113 H HA -0.128 4.926 4.556 0.830 0.000 0.297 113 H C 2.115 177.405 175.328 -0.064 0.000 1.075 113 H CA 1.522 57.513 56.048 -0.095 0.000 1.342 113 H CB 0.032 29.722 29.762 -0.121 0.000 1.395 113 H HN 0.602 nan 8.280 nan 0.000 0.530 114 E N 0.976 121.218 120.200 0.071 0.000 2.047 114 E HA -0.115 4.733 4.350 0.829 0.000 0.191 114 E C 2.275 178.899 176.600 0.041 0.000 0.987 114 E CA 1.497 57.923 56.400 0.042 0.000 0.799 114 E CB 0.213 29.927 29.700 0.023 0.000 0.752 114 E HN 0.302 nan 8.360 nan 0.000 0.449 115 V N -1.378 118.562 119.914 0.043 0.000 2.667 115 V HA -0.078 4.539 4.120 0.829 0.000 0.252 115 V C 2.128 178.297 176.094 0.126 0.000 1.065 115 V CA 1.049 63.391 62.300 0.069 0.000 1.083 115 V CB -0.006 31.859 31.823 0.069 0.000 0.692 115 V HN 0.094 nan 8.190 nan 0.000 0.468 116 V N 1.330 121.299 119.914 0.092 0.000 2.649 116 V HA 0.357 4.974 4.120 0.829 0.000 0.248 116 V C 2.147 178.255 176.094 0.022 0.000 1.054 116 V CA 1.416 63.751 62.300 0.059 0.000 1.073 116 V CB -0.766 31.009 31.823 -0.080 0.000 0.699 116 V HN 0.966 nan 8.190 nan 0.000 0.463 117 G N 2.072 110.874 108.800 0.004 0.000 2.160 117 G HA2 -0.291 4.166 3.960 0.829 0.000 0.244 117 G HA3 -0.291 4.166 3.960 0.829 0.000 0.244 117 G C 0.516 175.387 174.900 -0.049 0.000 1.022 117 G CA 0.596 45.695 45.100 -0.002 0.000 0.741 117 G HN 0.670 nan 8.290 nan 0.000 0.508 118 N N -0.125 118.501 118.700 -0.123 0.000 2.282 118 N HA 0.535 5.772 4.740 0.829 0.000 0.185 118 N C 0.576 176.109 175.510 0.040 0.000 1.099 118 N CA 1.045 53.999 53.050 -0.160 0.000 0.878 118 N CB 0.446 38.579 38.487 -0.589 0.000 0.993 118 N HN 1.488 nan 8.380 nan 0.000 0.481 119 A N -0.387 122.414 122.820 -0.032 0.000 2.574 119 A HA 0.769 5.586 4.320 0.829 0.000 0.297 119 A C -1.310 176.239 177.584 -0.059 0.000 1.062 119 A CA -0.549 51.445 52.037 -0.071 0.000 0.686 119 A CB 1.124 19.884 19.000 -0.399 0.000 1.285 119 A HN 0.289 nan 8.150 nan 0.000 0.403 120 A N 1.030 123.831 122.820 -0.032 0.000 2.671 120 A HA 0.570 5.388 4.320 0.829 0.000 0.306 120 A C 0.895 178.453 177.584 -0.043 0.000 1.473 120 A CA 0.403 52.424 52.037 -0.026 0.000 1.155 120 A CB -0.602 18.386 19.000 -0.019 0.000 1.123 120 A HN 2.052 nan 8.150 nan 0.000 0.545 121 A N 2.527 125.325 122.820 -0.037 0.000 2.343 121 A HA 0.229 5.047 4.320 0.829 0.000 0.223 121 A C 1.795 179.360 177.584 -0.033 0.000 1.214 121 A CA 0.729 52.752 52.037 -0.024 0.000 0.900 121 A CB -0.068 18.949 19.000 0.027 0.000 0.942 121 A HN 0.670 nan 8.150 nan 0.000 0.507 122 K N 1.901 122.278 120.400 -0.039 0.000 2.063 122 K HA -0.187 4.631 4.320 0.829 0.000 0.208 122 K C 1.066 177.609 176.600 -0.096 0.000 1.048 122 K CA 2.109 58.362 56.287 -0.057 0.000 0.928 122 K CB -0.087 32.386 32.500 -0.044 0.000 0.713 122 K HN 0.516 nan 8.250 nan 0.000 0.442 123 D N -0.663 119.672 120.400 -0.109 0.000 2.363 123 D HA -0.006 5.131 4.640 0.829 0.000 0.214 123 D C -0.261 175.891 176.300 -0.246 0.000 1.093 123 D CA -0.116 53.783 54.000 -0.168 0.000 0.837 123 D CB 0.057 40.777 40.800 -0.134 0.000 0.948 123 D HN -0.075 nan 8.370 nan 0.000 0.507 124 R N 0.516 120.906 120.500 -0.184 0.000 2.459 124 R HA 0.280 5.117 4.340 0.829 0.000 0.281 124 R C -0.363 175.778 176.300 -0.264 0.000 1.050 124 R CA -0.675 55.319 56.100 -0.176 0.000 1.055 124 R CB 0.073 30.349 30.300 -0.040 0.000 1.045 124 R HN 0.080 nan 8.270 nan 0.000 0.495 125 Y N 1.561 121.738 120.300 -0.205 0.000 2.411 125 Y HA 0.221 5.268 4.550 0.829 0.000 0.333 125 Y C 0.985 176.802 175.900 -0.139 0.000 1.186 125 Y CA 0.303 58.176 58.100 -0.378 0.000 1.381 125 Y CB 0.515 38.459 38.460 -0.861 0.000 1.273 125 Y HN 0.280 nan 8.280 nan 0.000 0.546 126 I N 3.047 123.668 120.570 0.084 0.000 2.509 126 I HA 0.486 5.154 4.170 0.829 0.000 0.293 126 I C -1.114 175.108 176.117 0.175 0.000 1.020 126 I CA -1.041 60.359 61.300 0.166 0.000 1.088 126 I CB 1.850 39.922 38.000 0.120 0.000 1.267 126 I HN 0.185 nan 8.210 nan 0.000 0.430 127 V N 5.319 125.381 119.914 0.247 0.000 2.656 127 V HA 0.472 5.090 4.120 0.829 0.000 0.307 127 V C -0.614 175.690 176.094 0.351 0.000 1.051 127 V CA -0.622 61.797 62.300 0.198 0.000 0.893 127 V CB 2.004 33.965 31.823 0.230 0.000 0.999 127 V HN 0.331 nan 8.190 nan 0.000 0.426 128 F N 1.874 121.956 119.950 0.219 0.000 2.399 128 F HA 0.875 5.903 4.527 0.834 0.000 0.328 128 F C 0.860 176.715 175.800 0.092 0.000 1.084 128 F CA -1.253 56.815 58.000 0.114 0.000 1.053 128 F CB 1.685 40.820 39.000 0.224 0.000 1.209 128 F HN 0.603 nan 8.300 nan 0.000 0.502 129 G N -0.074 108.821 108.800 0.159 0.000 2.642 129 G HA2 0.506 4.964 3.960 0.829 0.000 0.293 129 G HA3 0.506 4.964 3.960 0.829 0.000 0.293 129 G C -1.705 173.241 174.900 0.077 0.000 1.341 129 G CA -0.780 44.403 45.100 0.138 0.000 0.916 129 G HN 0.381 nan 8.290 nan 0.000 0.474 130 V N 1.885 121.876 119.914 0.130 0.000 2.149 130 V HA 0.493 5.111 4.120 0.829 0.000 0.245 130 V C 1.214 177.370 176.094 0.102 0.000 1.349 130 V CA 0.844 63.221 62.300 0.129 0.000 1.289 130 V CB -0.902 30.996 31.823 0.126 0.000 1.401 130 V HN 1.759 nan 8.190 nan 0.000 0.501 131 G N 2.826 111.670 108.800 0.072 0.000 2.755 131 G HA2 -0.134 4.324 3.960 0.829 0.000 0.686 131 G HA3 -0.134 4.324 3.960 0.829 0.000 0.686 131 G C 0.329 175.252 174.900 0.037 0.000 1.427 131 G CA -0.497 44.635 45.100 0.053 0.000 0.873 131 G HN 0.358 nan 8.290 nan 0.000 0.580 132 V N 1.255 121.177 119.914 0.014 0.000 2.594 132 V HA -0.195 4.423 4.120 0.829 0.000 0.253 132 V C 3.127 179.275 176.094 0.091 0.000 1.069 132 V CA 3.052 65.366 62.300 0.024 0.000 1.082 132 V CB -1.027 30.784 31.823 -0.020 0.000 0.680 132 V HN 1.012 nan 8.190 nan 0.000 0.469 133 T N -0.548 114.075 114.554 0.115 0.000 2.649 133 T HA -0.390 4.458 4.350 0.829 0.000 0.268 133 T C 1.874 176.663 174.700 0.148 0.000 1.036 133 T CA 2.374 64.560 62.100 0.144 0.000 1.157 133 T CB -0.256 68.687 68.868 0.125 0.000 0.861 133 T HN 0.594 nan 8.240 nan 0.000 0.445 134 Q N -0.001 119.884 119.800 0.142 0.000 2.123 134 Q HA 0.023 4.860 4.340 0.829 0.000 0.199 134 Q C 2.329 178.412 176.000 0.139 0.000 0.966 134 Q CA 0.882 56.793 55.803 0.180 0.000 0.845 134 Q CB -0.173 28.681 28.738 0.193 0.000 0.907 134 Q HN 0.511 nan 8.270 nan 0.000 0.439 135 L N 0.302 121.582 121.223 0.094 0.000 2.141 135 L HA -0.165 4.673 4.340 0.829 0.000 0.209 135 L C 2.282 179.133 176.870 -0.032 0.000 1.094 135 L CA 0.605 55.464 54.840 0.032 0.000 0.763 135 L CB -0.301 41.789 42.059 0.051 0.000 0.908 135 L HN 0.278 nan 8.230 nan 0.000 0.437 136 I N -0.744 119.844 120.570 0.030 0.000 2.127 136 I HA -0.399 4.269 4.170 0.829 0.000 0.241 136 I C 2.715 178.796 176.117 -0.059 0.000 1.075 136 I CA 1.700 63.014 61.300 0.023 0.000 1.334 136 I CB -0.566 37.529 38.000 0.159 0.000 1.040 136 I HN 0.368 nan 8.210 nan 0.000 0.405 137 H N 0.768 119.757 119.070 -0.136 0.000 2.357 137 H HA -0.122 4.932 4.556 0.829 0.000 0.301 137 H C 2.213 177.229 175.328 -0.519 0.000 1.082 137 H CA 1.530 57.430 56.048 -0.246 0.000 1.342 137 H CB -0.035 29.632 29.762 -0.159 0.000 1.389 137 H HN 0.368 nan 8.280 nan 0.000 0.511 138 G N 0.875 109.119 108.800 -0.927 0.000 2.432 138 G HA2 -0.189 4.269 3.960 0.829 0.000 0.219 138 G HA3 -0.189 4.269 3.960 0.829 0.000 0.219 138 G C 1.897 176.373 174.900 -0.708 0.000 1.135 138 G CA 0.554 44.751 45.100 -1.506 0.000 0.767 138 G HN 0.334 nan 8.290 nan 0.000 0.550 139 L N 0.115 121.089 121.223 -0.415 0.000 2.109 139 L HA -0.016 4.822 4.340 0.829 0.000 0.207 139 L C 2.939 179.639 176.870 -0.282 0.000 1.086 139 L CA 0.163 54.848 54.840 -0.258 0.000 0.760 139 L CB -0.270 41.697 42.059 -0.154 0.000 0.910 139 L HN 0.070 nan 8.230 nan 0.000 0.437 140 V N 0.220 119.920 119.914 -0.356 0.000 2.343 140 V HA -0.304 4.314 4.120 0.829 0.000 0.247 140 V C 2.290 178.147 176.094 -0.394 0.000 1.051 140 V CA 1.893 63.953 62.300 -0.401 0.000 1.036 140 V CB -0.299 31.212 31.823 -0.519 0.000 0.654 140 V HN 0.322 nan 8.190 nan 0.000 0.451 141 I N -0.098 120.206 120.570 -0.444 0.000 2.252 141 I HA -0.194 4.474 4.170 0.829 0.000 0.245 141 I C 2.454 178.481 176.117 -0.151 0.000 1.102 141 I CA 1.487 62.643 61.300 -0.241 0.000 1.385 141 I CB -0.349 37.485 38.000 -0.276 0.000 1.064 141 I HN 0.239 nan 8.210 nan 0.000 0.414 142 S N 0.536 116.123 115.700 -0.190 0.000 2.447 142 S HA -0.011 4.957 4.470 0.829 0.000 0.233 142 S C 1.805 176.356 174.600 -0.082 0.000 1.006 142 S CA 0.991 59.124 58.200 -0.112 0.000 0.957 142 S CB -0.093 63.039 63.200 -0.113 0.000 0.773 142 S HN 0.373 nan 8.310 nan 0.000 0.507 143 L N 0.438 121.600 121.223 -0.101 0.000 2.554 143 L HA 0.219 5.057 4.340 0.829 0.000 0.225 143 L C 0.375 177.208 176.870 -0.060 0.000 1.104 143 L CA 0.060 54.853 54.840 -0.078 0.000 0.866 143 L CB 0.235 42.236 42.059 -0.097 0.000 1.047 143 L HN 0.083 nan 8.230 nan 0.000 0.468 144 S N 0.177 115.850 115.700 -0.046 0.000 2.617 144 S HA 0.408 5.376 4.470 0.829 0.000 0.283 144 S C -2.220 172.384 174.600 0.007 0.000 1.189 144 S CA -1.052 57.149 58.200 0.002 0.000 1.036 144 S CB 1.225 64.484 63.200 0.099 0.000 1.014 144 S HN -0.040 nan 8.310 nan 0.000 0.522 145 P HA 0.085 nan 4.420 nan 0.000 0.269 145 P C -0.733 176.571 177.300 0.006 0.000 1.215 145 P CA -0.422 62.678 63.100 -0.001 0.000 0.780 145 P CB 0.263 31.957 31.700 -0.009 0.000 0.898 146 N N 2.800 121.501 118.700 0.000 0.000 2.415 146 N HA 0.052 5.289 4.740 0.829 0.000 0.250 146 N C 0.841 176.348 175.510 -0.004 0.000 1.127 146 N CA -0.083 52.967 53.050 0.001 0.000 0.945 146 N CB 0.006 38.492 38.487 -0.002 0.000 1.196 146 N HN 0.170 nan 8.380 nan 0.000 0.499 147 M N 1.880 121.477 119.600 -0.005 0.000 2.686 147 M HA -0.017 4.961 4.480 0.829 0.000 0.246 147 M C 1.171 177.465 176.300 -0.011 0.000 1.096 147 M CA 0.512 55.805 55.300 -0.012 0.000 1.076 147 M CB -1.041 31.547 32.600 -0.020 0.000 1.504 147 M HN 0.355 nan 8.290 nan 0.000 0.524 148 T N 0.681 115.231 114.554 -0.007 0.000 2.901 148 T HA 0.122 4.970 4.350 0.829 0.000 0.252 148 T C 1.974 176.670 174.700 -0.007 0.000 1.035 148 T CA 1.280 63.376 62.100 -0.007 0.000 1.142 148 T CB 0.074 68.939 68.868 -0.005 0.000 0.869 148 T HN 0.448 nan 8.240 nan 0.000 0.442 149 A N 1.680 124.496 122.820 -0.007 0.000 1.872 149 A HA 0.036 4.853 4.320 0.829 0.000 0.214 149 A C 1.670 179.250 177.584 -0.008 0.000 1.187 149 A CA 1.491 53.524 52.037 -0.007 0.000 0.614 149 A CB -0.518 18.477 19.000 -0.007 0.000 0.826 149 A HN 0.532 nan 8.150 nan 0.000 0.442 150 T N -3.245 111.304 114.554 -0.009 0.000 3.241 150 T HA 0.527 5.374 4.350 0.829 0.000 0.387 150 T C -2.418 172.276 174.700 -0.011 0.000 1.451 150 T CA -1.478 60.617 62.100 -0.010 0.000 1.363 150 T CB 1.463 70.325 68.868 -0.010 0.000 1.074 150 T HN 0.083 nan 8.240 nan 0.000 0.598 151 P HA 0.103 nan 4.420 nan 0.000 0.233 151 P C 0.532 177.823 177.300 -0.015 0.000 1.167 151 P CA 0.558 63.650 63.100 -0.014 0.000 0.770 151 P CB 0.180 31.872 31.700 -0.012 0.000 0.837 152 D N -0.778 119.614 120.400 -0.013 0.000 2.349 152 D HA 0.146 5.283 4.640 0.829 0.000 0.214 152 D C 0.850 177.141 176.300 -0.015 0.000 1.063 152 D CA 0.026 54.018 54.000 -0.013 0.000 0.847 152 D CB -0.043 40.751 40.800 -0.010 0.000 0.933 152 D HN 0.074 nan 8.370 nan 0.000 0.513 153 A N 2.586 125.396 122.820 -0.017 0.000 2.445 153 A HA 0.348 5.166 4.320 0.829 0.000 0.242 153 A C -1.982 175.587 177.584 -0.026 0.000 1.075 153 A CA -0.798 51.228 52.037 -0.019 0.000 0.777 153 A CB -0.087 18.902 19.000 -0.018 0.000 1.013 153 A HN -0.060 nan 8.150 nan 0.000 0.493 154 P HA 0.177 nan 4.420 nan 0.000 0.275 154 P C -0.396 176.870 177.300 -0.056 0.000 1.227 154 P CA -0.161 62.913 63.100 -0.042 0.000 0.781 154 P CB 0.615 32.289 31.700 -0.042 0.000 0.906 155 E N 0.804 120.964 120.200 -0.067 0.000 2.398 155 E HA 0.157 5.005 4.350 0.829 0.000 0.263 155 E C 0.047 176.576 176.600 -0.119 0.000 1.046 155 E CA -0.058 56.300 56.400 -0.071 0.000 0.908 155 E CB 0.479 30.137 29.700 -0.070 0.000 0.963 155 E HN 0.399 nan 8.360 nan 0.000 0.431 156 S N 1.965 117.612 115.700 -0.088 0.000 2.565 156 S HA 0.193 5.160 4.470 0.829 0.000 0.274 156 S C -0.308 174.152 174.600 -0.233 0.000 1.309 156 S CA -0.502 57.594 58.200 -0.173 0.000 1.043 156 S CB 0.689 63.830 63.200 -0.098 0.000 0.939 156 S HN 0.226 nan 8.310 nan 0.000 0.504 157 K N 2.033 122.130 120.400 -0.505 0.000 2.293 157 K HA 0.453 5.270 4.320 0.829 0.000 0.267 157 K C -1.104 175.218 176.600 -0.463 0.000 1.010 157 K CA -0.340 55.592 56.287 -0.592 0.000 0.875 157 K CB 1.156 32.984 32.500 -1.120 0.000 1.106 157 K HN 0.313 nan 8.250 nan 0.000 0.450 158 V N 4.599 124.328 119.914 -0.309 0.000 2.432 158 V HA 0.502 5.120 4.120 0.829 0.000 0.275 158 V C -0.056 175.703 176.094 -0.557 0.000 1.043 158 V CA -0.712 61.429 62.300 -0.265 0.000 0.925 158 V CB 0.936 32.744 31.823 -0.025 0.000 0.985 158 V HN 0.561 nan 8.190 nan 0.000 0.466 159 V N 1.951 121.579 119.914 -0.478 0.000 3.159 159 V HA 1.096 5.713 4.120 0.829 0.000 0.308 159 V C -0.506 175.351 176.094 -0.394 0.000 1.190 159 V CA -0.765 61.187 62.300 -0.581 0.000 1.037 159 V CB 1.998 33.667 31.823 -0.257 0.000 1.060 159 V HN 1.271 nan 8.190 nan 0.000 0.437 160 A N 0.751 123.365 122.820 -0.344 0.000 2.547 160 A HA 0.662 5.480 4.320 0.829 0.000 0.297 160 A C -1.064 176.562 177.584 0.069 0.000 1.056 160 A CA -0.566 51.341 52.037 -0.217 0.000 0.688 160 A CB 1.352 20.101 19.000 -0.417 0.000 1.282 160 A HN 1.431 nan 8.150 nan 0.000 0.400 161 H N 2.019 121.155 119.070 0.111 0.000 2.767 161 H HA 0.524 5.578 4.556 0.829 0.000 0.316 161 H C 0.251 175.813 175.328 0.391 0.000 1.059 161 H CA 0.774 56.940 56.048 0.197 0.000 1.461 161 H CB 1.158 30.976 29.762 0.094 0.000 1.475 161 H HN 0.858 nan 8.280 nan 0.000 0.531 162 A N 7.749 130.558 122.820 -0.017 0.000 2.331 162 A HA 0.349 5.166 4.320 0.829 0.000 0.283 162 A C -2.209 175.322 177.584 -0.088 0.000 1.142 162 A CA -1.437 50.634 52.037 0.057 0.000 0.812 162 A CB 0.180 19.185 19.000 0.009 0.000 1.074 162 A HN 0.627 nan 8.150 nan 0.000 0.497 163 P HA 0.534 nan 4.420 nan 0.000 0.278 163 P C -1.087 176.233 177.300 0.033 0.000 1.238 163 P CA 0.090 63.117 63.100 -0.123 0.000 0.794 163 P CB 0.724 32.254 31.700 -0.282 0.000 0.955 164 F N -0.058 119.987 119.950 0.158 0.000 2.650 164 F HA 0.485 5.509 4.527 0.828 0.000 0.320 164 F C -0.765 175.117 175.800 0.136 0.000 1.091 164 F CA -2.030 56.091 58.000 0.202 0.000 0.962 164 F CB 0.233 39.441 39.000 0.346 0.000 1.363 164 F HN 0.143 nan 8.300 nan 0.000 0.482 165 Y N 4.053 124.417 120.300 0.105 0.000 2.745 165 Y HA 0.252 5.299 4.550 0.829 0.000 0.335 165 Y C -1.892 173.824 175.900 -0.307 0.000 1.212 165 Y CA -2.558 55.351 58.100 -0.319 0.000 1.535 165 Y CB 0.427 38.462 38.460 -0.709 0.000 1.220 165 Y HN 0.405 nan 8.280 nan 0.000 0.531 166 P HA -0.210 nan 4.420 nan 0.000 0.219 166 P C 1.657 178.631 177.300 -0.544 0.000 1.146 166 P CA 1.491 64.286 63.100 -0.507 0.000 0.808 166 P CB 0.230 31.546 31.700 -0.640 0.000 0.779 167 V N -1.493 117.816 119.914 -1.008 0.000 2.490 167 V HA -0.238 4.379 4.120 0.829 0.000 0.250 167 V C 1.992 177.780 176.094 -0.511 0.000 1.061 167 V CA 1.594 63.371 62.300 -0.871 0.000 1.064 167 V CB -1.351 29.727 31.823 -1.241 0.000 0.670 167 V HN 0.008 nan 8.190 nan 0.000 0.461 168 F N 0.559 120.259 119.950 -0.418 0.000 2.126 168 F HA -0.153 4.872 4.527 0.831 0.000 0.299 168 F C 2.543 177.958 175.800 -0.642 0.000 1.096 168 F CA 1.869 59.689 58.000 -0.300 0.000 1.255 168 F CB -0.871 38.031 39.000 -0.164 0.000 0.997 168 F HN 0.080 nan 8.300 nan 0.000 0.479 169 R N 0.608 120.689 120.500 -0.698 0.000 2.062 169 R HA -0.111 4.727 4.340 0.829 0.000 0.229 169 R C 2.083 177.946 176.300 -0.728 0.000 1.128 169 R CA 1.500 56.786 56.100 -1.356 0.000 0.960 169 R CB -0.238 29.553 30.300 -0.848 0.000 0.855 169 R HN 0.283 nan 8.270 nan 0.000 0.432 170 E N 0.284 120.216 120.200 -0.447 0.000 2.077 170 E HA -0.260 4.588 4.350 0.829 0.000 0.193 170 E C 2.039 178.493 176.600 -0.244 0.000 0.989 170 E CA 1.239 57.450 56.400 -0.315 0.000 0.800 170 E CB -0.048 29.471 29.700 -0.303 0.000 0.746 170 E HN 0.470 nan 8.360 nan 0.000 0.452 171 Q N 0.352 120.021 119.800 -0.218 0.000 2.083 171 Q HA -0.112 4.726 4.340 0.829 0.000 0.198 171 Q C 1.955 177.991 176.000 0.060 0.000 0.969 171 Q CA 1.544 57.298 55.803 -0.082 0.000 0.838 171 Q CB 0.138 28.881 28.738 0.008 0.000 0.900 171 Q HN 0.148 nan 8.270 nan 0.000 0.436 172 T N 0.927 115.496 114.554 0.024 0.000 2.821 172 T HA -0.084 4.764 4.350 0.829 0.000 0.267 172 T C 1.544 176.380 174.700 0.226 0.000 1.046 172 T CA 1.285 63.501 62.100 0.193 0.000 1.139 172 T CB -0.011 68.991 68.868 0.223 0.000 0.871 172 T HN 0.273 nan 8.240 nan 0.000 0.454 173 K N -0.111 120.305 120.400 0.027 0.000 2.155 173 K HA -0.001 4.816 4.320 0.829 0.000 0.203 173 K C 2.044 178.660 176.600 0.027 0.000 1.052 173 K CA 0.738 57.051 56.287 0.043 0.000 0.948 173 K CB -0.177 32.289 32.500 -0.057 0.000 0.728 173 K HN 0.390 nan 8.250 nan 0.000 0.448 174 Y N 0.549 120.744 120.300 -0.174 0.000 2.200 174 Y HA -0.111 4.938 4.550 0.832 0.000 0.290 174 Y C 0.410 176.129 175.900 -0.302 0.000 1.137 174 Y CA 1.110 59.021 58.100 -0.316 0.000 1.163 174 Y CB 0.109 38.244 38.460 -0.542 0.000 0.988 174 Y HN -0.175 nan 8.280 nan 0.000 0.518 175 F N 2.773 122.752 119.950 0.049 0.000 2.626 175 F HA 0.175 5.198 4.527 0.828 0.000 0.353 175 F C -0.457 175.397 175.800 0.090 0.000 1.230 175 F CA -1.360 56.648 58.000 0.013 0.000 1.298 175 F CB -0.791 38.178 39.000 -0.052 0.000 1.670 175 F HN 0.126 nan 8.300 nan 0.000 0.633 176 D N 0.978 121.419 120.400 0.068 0.000 2.470 176 D HA 0.149 5.286 4.640 0.829 0.000 0.226 176 D C -0.000 176.250 176.300 -0.083 0.000 1.196 176 D CA -0.408 53.579 54.000 -0.021 0.000 0.979 176 D CB 0.503 41.270 40.800 -0.055 0.000 1.059 176 D HN 0.294 nan 8.370 nan 0.000 0.515 177 K N 1.628 121.893 120.400 -0.225 0.000 2.156 177 K HA 0.293 5.111 4.320 0.829 0.000 0.250 177 K C -0.198 176.167 176.600 -0.392 0.000 0.955 177 K CA -0.996 55.141 56.287 -0.250 0.000 0.855 177 K CB 1.214 33.638 32.500 -0.126 0.000 1.101 177 K HN 0.115 nan 8.250 nan 0.000 0.434 178 K N 0.808 121.084 120.400 -0.207 0.000 2.412 178 K HA 0.135 4.953 4.320 0.829 0.000 0.281 178 K C 0.550 177.049 176.600 -0.170 0.000 1.027 178 K CA 0.856 57.042 56.287 -0.169 0.000 0.989 178 K CB 0.807 33.256 32.500 -0.085 0.000 0.935 178 K HN 0.943 nan 8.250 nan 0.000 0.475 179 G N 1.913 110.626 108.800 -0.145 0.000 2.255 179 G HA2 -0.202 4.256 3.960 0.829 0.000 0.196 179 G HA3 -0.202 4.256 3.960 0.829 0.000 0.196 179 G C -0.695 174.230 174.900 0.042 0.000 0.998 179 G CA 0.128 45.204 45.100 -0.040 0.000 0.656 179 G HN 0.681 nan 8.290 nan 0.000 0.490 180 Y N -1.910 118.374 120.300 -0.028 0.000 2.625 180 Y HA 0.842 5.889 4.550 0.830 0.000 0.338 180 Y C -0.987 174.905 175.900 -0.014 0.000 1.123 180 Y CA -1.406 56.668 58.100 -0.043 0.000 1.046 180 Y CB 1.561 40.005 38.460 -0.026 0.000 1.299 180 Y HN 0.772 nan 8.280 nan 0.000 0.464 181 V N 1.995 122.031 119.914 0.203 0.000 2.932 181 V HA 0.323 4.941 4.120 0.829 0.000 0.307 181 V C -1.611 174.602 176.094 0.198 0.000 1.147 181 V CA -0.898 61.497 62.300 0.158 0.000 0.951 181 V CB 2.091 33.929 31.823 0.025 0.000 1.031 181 V HN 1.019 nan 8.190 nan 0.000 0.426 182 W N 6.848 128.211 121.300 0.105 0.000 2.446 182 W HA 0.479 5.637 4.660 0.831 0.000 0.316 182 W C 0.170 176.714 176.519 0.042 0.000 1.376 182 W CA 0.213 57.595 57.345 0.062 0.000 1.300 182 W CB 1.515 31.023 29.460 0.080 0.000 1.351 182 W HN 0.794 nan 8.180 nan 0.000 0.530 183 A N 5.560 127.900 122.820 -0.800 0.000 2.431 183 A HA 0.470 5.288 4.320 0.829 0.000 0.239 183 A C 0.934 178.219 177.584 -0.499 0.000 1.230 183 A CA 0.725 52.456 52.037 -0.510 0.000 0.928 183 A CB -0.383 18.343 19.000 -0.457 0.000 1.006 183 A HN 1.251 nan 8.150 nan 0.000 0.520 184 G N 0.631 108.690 108.800 -1.235 0.000 2.488 184 G HA2 -0.243 4.215 3.960 0.829 0.000 0.237 184 G HA3 -0.243 4.215 3.960 0.829 0.000 0.237 184 G C -0.149 174.660 174.900 -0.151 0.000 1.209 184 G CA -0.092 44.768 45.100 -0.401 0.000 0.929 184 G HN 0.811 nan 8.290 nan 0.000 0.578 185 N N 2.025 120.803 118.700 0.131 0.000 2.438 185 N HA 0.468 5.706 4.740 0.829 0.000 0.267 185 N C 1.548 177.120 175.510 0.103 0.000 1.222 185 N CA 1.251 54.387 53.050 0.143 0.000 0.930 185 N CB 0.984 39.527 38.487 0.094 0.000 1.083 185 N HN 1.312 nan 8.380 nan 0.000 0.476 186 A N 4.485 127.373 122.820 0.114 0.000 1.986 186 A HA -0.156 4.661 4.320 0.829 0.000 0.220 186 A C 2.101 179.763 177.584 0.131 0.000 1.171 186 A CA 1.908 54.047 52.037 0.170 0.000 0.640 186 A CB -0.963 18.105 19.000 0.112 0.000 0.811 186 A HN 0.798 nan 8.150 nan 0.000 0.451 187 A N 0.280 123.151 122.820 0.084 0.000 2.032 187 A HA -0.223 4.595 4.320 0.829 0.000 0.221 187 A C 1.694 179.222 177.584 -0.094 0.000 1.165 187 A CA 1.823 53.888 52.037 0.047 0.000 0.645 187 A CB -0.598 18.386 19.000 -0.025 0.000 0.807 187 A HN 0.576 nan 8.150 nan 0.000 0.453 188 N N -1.731 116.811 118.700 -0.264 0.000 2.515 188 N HA -0.010 5.228 4.740 0.829 0.000 0.185 188 N C -0.110 174.989 175.510 -0.685 0.000 1.109 188 N CA 0.836 53.558 53.050 -0.546 0.000 0.903 188 N CB -0.119 37.882 38.487 -0.810 0.000 0.969 188 N HN 0.660 nan 8.380 nan 0.000 0.450 189 Y N -0.848 119.379 120.300 -0.122 0.000 2.707 189 Y HA 0.165 5.212 4.550 0.829 0.000 0.249 189 Y C 1.733 177.484 175.900 -0.248 0.000 1.166 189 Y CA -0.613 57.339 58.100 -0.246 0.000 1.184 189 Y CB -0.275 37.934 38.460 -0.418 0.000 1.240 189 Y HN -0.175 nan 8.280 nan 0.000 0.547 190 V N -1.395 118.489 119.914 -0.051 0.000 2.469 190 V HA -0.259 4.359 4.120 0.829 0.000 0.251 190 V C 0.691 176.748 176.094 -0.063 0.000 1.064 190 V CA 2.287 64.558 62.300 -0.048 0.000 1.066 190 V CB -0.454 31.355 31.823 -0.024 0.000 0.667 190 V HN 0.396 nan 8.190 nan 0.000 0.461 191 N N 0.897 119.560 118.700 -0.062 0.000 2.389 191 N HA 0.383 5.620 4.740 0.829 0.000 0.260 191 N C -0.031 175.445 175.510 -0.056 0.000 1.191 191 N CA 0.155 53.174 53.050 -0.052 0.000 0.885 191 N CB 1.081 39.547 38.487 -0.035 0.000 1.162 191 N HN 0.630 nan 8.380 nan 0.000 0.512 192 V N -2.199 117.655 119.914 -0.100 0.000 2.999 192 V HA 0.110 4.727 4.120 0.829 0.000 0.307 192 V C 1.217 177.282 176.094 -0.048 0.000 1.084 192 V CA -0.011 62.233 62.300 -0.094 0.000 1.155 192 V CB 1.350 33.005 31.823 -0.280 0.000 0.975 192 V HN 0.085 nan 8.190 nan 0.000 0.490 193 S N 2.036 117.736 115.700 -0.000 0.000 2.436 193 S HA 0.021 4.989 4.470 0.829 0.000 0.228 193 S C 0.755 175.368 174.600 0.021 0.000 1.014 193 S CA 1.400 59.607 58.200 0.011 0.000 0.950 193 S CB -0.472 62.741 63.200 0.022 0.000 0.784 193 S HN 0.967 nan 8.310 nan 0.000 0.504 194 N N 1.038 119.768 118.700 0.050 0.000 2.813 194 N HA 0.231 5.469 4.740 0.829 0.000 0.282 194 N C -2.365 173.217 175.510 0.121 0.000 1.748 194 N CA -1.229 51.864 53.050 0.070 0.000 0.860 194 N CB 1.436 39.969 38.487 0.076 0.000 1.204 194 N HN 0.128 nan 8.380 nan 0.000 0.490 195 P HA -0.220 nan 4.420 nan 0.000 0.221 195 P C 1.020 178.406 177.300 0.145 0.000 1.145 195 P CA 1.184 64.328 63.100 0.073 0.000 0.795 195 P CB 0.359 32.051 31.700 -0.014 0.000 0.775 196 E N 1.052 121.303 120.200 0.085 0.000 2.331 196 E HA -0.214 4.634 4.350 0.829 0.000 0.199 196 E C 1.314 177.936 176.600 0.036 0.000 1.008 196 E CA 1.076 57.507 56.400 0.050 0.000 0.843 196 E CB -0.898 28.816 29.700 0.024 0.000 0.761 196 E HN 0.417 nan 8.360 nan 0.000 0.507 197 Q N -0.404 119.433 119.800 0.062 0.000 2.403 197 Q HA 0.093 4.931 4.340 0.829 0.000 0.203 197 Q C -0.528 175.295 176.000 -0.296 0.000 0.932 197 Q CA 0.086 55.836 55.803 -0.089 0.000 0.945 197 Q CB 0.120 28.785 28.738 -0.123 0.000 1.045 197 Q HN 0.260 nan 8.270 nan 0.000 0.511 198 Y N 0.112 120.339 120.300 -0.121 0.000 2.341 198 Y HA 0.368 5.416 4.550 0.829 0.000 0.337 198 Y C -0.098 175.711 175.900 -0.151 0.000 1.014 198 Y CA -0.962 57.034 58.100 -0.173 0.000 1.111 198 Y CB 1.077 39.422 38.460 -0.190 0.000 1.194 198 Y HN -0.061 nan 8.280 nan 0.000 0.462 199 I N 3.502 123.999 120.570 -0.121 0.000 2.337 199 I HA 0.194 4.862 4.170 0.829 0.000 0.285 199 I C -0.217 175.808 176.117 -0.153 0.000 1.041 199 I CA -0.367 60.854 61.300 -0.131 0.000 1.199 199 I CB 0.828 38.726 38.000 -0.170 0.000 1.370 199 I HN 0.580 nan 8.210 nan 0.000 0.470 200 E N 7.187 127.306 120.200 -0.136 0.000 2.146 200 E HA 0.283 5.131 4.350 0.829 0.000 0.282 200 E C -0.613 175.818 176.600 -0.283 0.000 0.989 200 E CA -0.911 55.380 56.400 -0.182 0.000 0.799 200 E CB 0.820 30.441 29.700 -0.131 0.000 1.088 200 E HN 0.377 nan 8.360 nan 0.000 0.397 201 M N 4.318 123.689 119.600 -0.382 0.000 2.220 201 M HA 0.164 5.142 4.480 0.829 0.000 0.343 201 M C -0.780 175.273 176.300 -0.412 0.000 1.470 201 M CA -0.379 54.591 55.300 -0.550 0.000 1.161 201 M CB 0.462 32.379 32.600 -1.139 0.000 1.737 201 M HN 0.213 nan 8.290 nan 0.000 0.464 202 V N 4.153 123.800 119.914 -0.445 0.000 2.370 202 V HA 0.408 5.025 4.120 0.829 0.000 0.283 202 V C 0.312 176.253 176.094 -0.255 0.000 1.023 202 V CA -0.534 61.501 62.300 -0.442 0.000 0.857 202 V CB 1.548 32.786 31.823 -0.976 0.000 0.985 202 V HN 0.811 nan 8.190 nan 0.000 0.443 203 T N 3.528 118.054 114.554 -0.047 0.000 2.758 203 T HA 0.502 5.350 4.350 0.829 0.000 0.285 203 T C -0.140 174.562 174.700 0.002 0.000 0.981 203 T CA -0.384 61.752 62.100 0.059 0.000 0.965 203 T CB 1.234 70.240 68.868 0.229 0.000 0.927 203 T HN 0.630 nan 8.240 nan 0.000 0.448 204 S N 4.294 119.984 115.700 -0.016 0.000 2.750 204 S HA 0.500 5.467 4.470 0.829 0.000 0.276 204 S C -2.913 171.668 174.600 -0.031 0.000 1.165 204 S CA -1.388 56.776 58.200 -0.061 0.000 1.047 204 S CB 0.805 63.919 63.200 -0.144 0.000 1.056 204 S HN 0.258 nan 8.310 nan 0.000 0.481 205 P HA 0.131 nan 4.420 nan 0.000 0.267 205 P C -0.460 176.849 177.300 0.015 0.000 1.200 205 P CA -0.136 62.994 63.100 0.049 0.000 0.772 205 P CB 0.307 32.056 31.700 0.081 0.000 0.855 206 N N 2.320 120.994 118.700 -0.043 0.000 2.508 206 N HA 0.039 5.276 4.740 0.829 0.000 0.264 206 N C -0.235 175.171 175.510 -0.173 0.000 1.216 206 N CA -0.025 52.994 53.050 -0.052 0.000 0.943 206 N CB 0.031 38.493 38.487 -0.043 0.000 1.113 206 N HN 0.222 nan 8.380 nan 0.000 0.447 207 N N 2.944 121.565 118.700 -0.131 0.000 2.457 207 N HA 0.343 5.580 4.740 0.829 0.000 0.250 207 N C -2.225 173.136 175.510 -0.247 0.000 0.982 207 N CA -2.063 50.839 53.050 -0.247 0.000 0.941 207 N CB 1.448 39.852 38.487 -0.139 0.000 1.120 207 N HN 0.446 nan 8.380 nan 0.000 0.505 208 P HA 0.085 nan 4.420 nan 0.000 0.251 208 P C 0.518 177.510 177.300 -0.512 0.000 1.198 208 P CA 0.410 63.037 63.100 -0.789 0.000 0.847 208 P CB 0.612 31.405 31.700 -1.512 0.000 1.082 209 E N 0.751 120.656 120.200 -0.493 0.000 2.400 209 E HA 0.090 4.937 4.350 0.829 0.000 0.195 209 E C 1.251 177.772 176.600 -0.132 0.000 1.012 209 E CA 1.197 57.455 56.400 -0.236 0.000 0.875 209 E CB -0.951 28.643 29.700 -0.176 0.000 0.859 209 E HN 0.207 nan 8.360 nan 0.000 0.498 210 G N 1.270 109.972 108.800 -0.164 0.000 2.159 210 G HA2 -0.221 4.237 3.960 0.829 0.000 0.227 210 G HA3 -0.221 4.237 3.960 0.829 0.000 0.227 210 G C 0.040 174.906 174.900 -0.058 0.000 0.986 210 G CA 0.216 45.234 45.100 -0.136 0.000 0.651 210 G HN 0.228 nan 8.290 nan 0.000 0.523 211 L N 0.950 122.151 121.223 -0.038 0.000 2.395 211 L HA 0.517 5.355 4.340 0.829 0.000 0.269 211 L C 1.372 178.244 176.870 0.003 0.000 1.133 211 L CA -0.856 53.987 54.840 0.005 0.000 0.812 211 L CB 0.767 42.837 42.059 0.018 0.000 1.125 211 L HN 0.056 nan 8.230 nan 0.000 0.452 212 L N 3.153 124.393 121.223 0.028 0.000 2.439 212 L HA 0.363 5.200 4.340 0.829 0.000 0.269 212 L C 0.140 177.004 176.870 -0.011 0.000 1.179 212 L CA -0.059 54.784 54.840 0.004 0.000 0.828 212 L CB 0.284 42.373 42.059 0.050 0.000 1.106 212 L HN 0.639 nan 8.230 nan 0.000 0.467 213 R N 1.183 121.627 120.500 -0.093 0.000 2.774 213 R HA 0.564 5.402 4.340 0.829 0.000 0.272 213 R C -1.232 174.917 176.300 -0.252 0.000 1.000 213 R CA -1.026 55.010 56.100 -0.107 0.000 0.906 213 R CB 2.371 32.606 30.300 -0.109 0.000 1.227 213 R HN 0.581 nan 8.270 nan 0.000 0.468 214 H N -0.226 118.859 119.070 0.024 0.000 2.771 214 H HA 0.418 5.472 4.556 0.830 0.000 0.367 214 H C -0.363 174.936 175.328 -0.048 0.000 1.172 214 H CA -0.860 55.241 56.048 0.088 0.000 1.186 214 H CB 2.066 31.876 29.762 0.080 0.000 1.790 214 H HN 0.736 nan 8.280 nan 0.000 0.556 215 A N 1.060 123.936 122.820 0.093 0.000 2.565 215 A HA 0.094 4.911 4.320 0.829 0.000 0.237 215 A C 1.461 179.045 177.584 0.001 0.000 1.053 215 A CA 0.330 52.346 52.037 -0.034 0.000 0.755 215 A CB -0.181 18.820 19.000 0.002 0.000 0.980 215 A HN 0.572 nan 8.150 nan 0.000 0.506 216 V N 1.582 121.480 119.914 -0.028 0.000 3.174 216 V HA 0.240 4.858 4.120 0.829 0.000 0.254 216 V C 0.754 176.842 176.094 -0.010 0.000 1.120 216 V CA 0.663 62.956 62.300 -0.012 0.000 1.114 216 V CB -0.714 31.116 31.823 0.011 0.000 0.756 216 V HN 0.570 nan 8.190 nan 0.000 0.467 217 I N 2.687 123.245 120.570 -0.020 0.000 2.291 217 I HA 0.359 5.027 4.170 0.829 0.000 0.290 217 I C -0.082 176.018 176.117 -0.028 0.000 1.050 217 I CA -0.577 60.697 61.300 -0.042 0.000 1.245 217 I CB 0.760 38.714 38.000 -0.077 0.000 1.405 217 I HN -0.009 nan 8.210 nan 0.000 0.478 218 K N 4.626 125.010 120.400 -0.027 0.000 2.412 218 K HA 0.246 5.063 4.320 0.829 0.000 0.281 218 K C 1.031 177.622 176.600 -0.015 0.000 1.027 218 K CA 0.211 56.488 56.287 -0.017 0.000 0.989 218 K CB 0.461 32.948 32.500 -0.021 0.000 0.935 218 K HN 0.909 nan 8.250 nan 0.000 0.475 219 G N 1.176 109.975 108.800 -0.003 0.000 2.157 219 G HA2 -0.305 4.152 3.960 0.829 0.000 0.248 219 G HA3 -0.305 4.152 3.960 0.829 0.000 0.248 219 G C 0.547 175.455 174.900 0.014 0.000 0.979 219 G CA 0.214 45.316 45.100 0.003 0.000 0.650 219 G HN 0.821 nan 8.290 nan 0.000 0.529 220 C N -0.402 118.908 119.300 0.016 0.000 2.480 220 C HA 0.750 5.708 4.460 0.829 0.000 0.358 220 C C 0.919 175.921 174.990 0.021 0.000 1.309 220 C CA -1.307 57.729 59.018 0.031 0.000 2.465 220 C CB 0.764 28.519 27.740 0.024 0.000 2.379 220 C HN 0.430 nan 8.230 nan 0.000 0.642 221 K N 2.583 122.989 120.400 0.011 0.000 2.262 221 K HA 0.296 5.113 4.320 0.829 0.000 0.288 221 K C 0.351 176.935 176.600 -0.027 0.000 1.090 221 K CA 0.385 56.668 56.287 -0.008 0.000 0.918 221 K CB 0.473 32.956 32.500 -0.028 0.000 1.139 221 K HN 0.907 nan 8.250 nan 0.000 0.462 222 S N 2.706 118.408 115.700 0.003 0.000 2.578 222 S HA 0.524 5.492 4.470 0.829 0.000 0.283 222 S C 0.094 174.685 174.600 -0.015 0.000 1.195 222 S CA -0.917 57.264 58.200 -0.032 0.000 1.050 222 S CB 1.079 64.298 63.200 0.032 0.000 1.012 222 S HN 0.411 nan 8.310 nan 0.000 0.511 223 I N 2.330 122.829 120.570 -0.120 0.000 2.382 223 I HA 0.263 4.931 4.170 0.829 0.000 0.285 223 I C -1.339 174.688 176.117 -0.149 0.000 1.007 223 I CA -0.639 60.606 61.300 -0.091 0.000 1.142 223 I CB 1.000 38.910 38.000 -0.150 0.000 1.289 223 I HN 0.648 nan 8.210 nan 0.000 0.453 224 Y N 4.294 124.512 120.300 -0.136 0.000 2.477 224 Y HA 0.156 5.203 4.550 0.829 0.000 0.349 224 Y C 0.467 176.244 175.900 -0.206 0.000 0.977 224 Y CA -0.456 57.546 58.100 -0.164 0.000 1.214 224 Y CB 0.465 38.822 38.460 -0.172 0.000 1.124 224 Y HN 0.431 nan 8.280 nan 0.000 0.521 225 D N 5.130 125.480 120.400 -0.084 0.000 2.422 225 D HA 0.087 5.225 4.640 0.829 0.000 0.227 225 D C 0.059 176.268 176.300 -0.151 0.000 1.190 225 D CA -0.070 53.878 54.000 -0.087 0.000 0.905 225 D CB 0.621 41.483 40.800 0.103 0.000 1.034 225 D HN 0.423 nan 8.370 nan 0.000 0.507 226 M N 4.107 123.469 119.600 -0.397 0.000 2.626 226 M HA 0.014 4.991 4.480 0.829 0.000 0.262 226 M C 1.709 177.786 176.300 -0.371 0.000 1.256 226 M CA -0.140 54.877 55.300 -0.472 0.000 0.981 226 M CB -0.298 31.753 32.600 -0.916 0.000 1.492 226 M HN 0.274 nan 8.290 nan 0.000 0.474 227 V N -1.909 117.855 119.914 -0.251 0.000 2.720 227 V HA -0.194 4.424 4.120 0.829 0.000 0.256 227 V C 1.284 177.321 176.094 -0.096 0.000 1.082 227 V CA 1.584 63.771 62.300 -0.189 0.000 1.101 227 V CB -1.306 30.301 31.823 -0.359 0.000 0.693 227 V HN 0.439 nan 8.190 nan 0.000 0.479 228 Y N -1.467 118.904 120.300 0.119 0.000 2.468 228 Y HA 0.375 5.422 4.550 0.828 0.000 0.268 228 Y C 1.037 177.152 175.900 0.358 0.000 1.177 228 Y CA -0.785 57.402 58.100 0.144 0.000 1.265 228 Y CB -0.173 38.188 38.460 -0.163 0.000 1.103 228 Y HN 0.314 nan 8.280 nan 0.000 0.522 229 Y N 0.632 120.982 120.300 0.082 0.000 2.767 229 Y HA 0.273 5.321 4.550 0.829 0.000 0.354 229 Y C -1.261 174.360 175.900 -0.465 0.000 1.292 229 Y CA -1.526 56.504 58.100 -0.117 0.000 1.749 229 Y CB -0.818 37.537 38.460 -0.176 0.000 1.841 229 Y HN 0.057 nan 8.280 nan 0.000 0.454 230 W N 3.693 125.021 121.300 0.047 0.000 3.031 230 W HA 0.380 5.543 4.660 0.838 0.000 0.337 230 W C -1.794 174.584 176.519 -0.234 0.000 1.187 230 W CA -2.237 54.998 57.345 -0.183 0.000 1.166 230 W CB 0.907 30.336 29.460 -0.051 0.000 1.437 230 W HN 0.054 nan 8.180 nan 0.000 0.551 231 P HA -0.223 nan 4.420 nan 0.000 0.221 231 P C 1.277 178.614 177.300 0.062 0.000 1.145 231 P CA 1.667 64.655 63.100 -0.186 0.000 0.795 231 P CB 0.116 31.493 31.700 -0.539 0.000 0.775 232 H N -1.983 117.095 119.070 0.013 0.000 2.390 232 H HA -0.135 4.922 4.556 0.834 0.000 0.298 232 H C 1.181 176.368 175.328 -0.235 0.000 1.106 232 H CA 1.451 57.375 56.048 -0.207 0.000 1.297 232 H CB -0.749 28.525 29.762 -0.813 0.000 1.375 232 H HN 0.352 nan 8.280 nan 0.000 0.509 233 Y N -0.948 119.561 120.300 0.347 0.000 2.444 233 Y HA 0.285 5.330 4.550 0.825 0.000 0.252 233 Y C 0.929 176.896 175.900 0.111 0.000 1.091 233 Y CA 0.244 58.465 58.100 0.203 0.000 1.276 233 Y CB 1.012 39.623 38.460 0.250 0.000 1.170 233 Y HN -0.023 nan 8.280 nan 0.000 0.517 234 T N 1.073 115.760 114.554 0.222 0.000 2.977 234 T HA 0.295 5.142 4.350 0.829 0.000 0.345 234 T C -3.194 171.520 174.700 0.023 0.000 1.562 234 T CA -1.788 60.388 62.100 0.127 0.000 1.090 234 T CB 1.432 70.404 68.868 0.172 0.000 1.383 234 T HN -0.310 nan 8.240 nan 0.000 0.484 235 P HA 0.211 nan 4.420 nan 0.000 0.266 235 P C -0.352 176.873 177.300 -0.125 0.000 1.195 235 P CA -0.383 62.685 63.100 -0.052 0.000 0.768 235 P CB 0.269 31.963 31.700 -0.010 0.000 0.838 236 I N 4.023 124.454 120.570 -0.231 0.000 2.278 236 I HA 0.113 4.781 4.170 0.829 0.000 0.296 236 I C 1.585 177.613 176.117 -0.148 0.000 1.121 236 I CA 0.052 61.146 61.300 -0.342 0.000 1.267 236 I CB -0.311 37.440 38.000 -0.416 0.000 1.447 236 I HN 0.325 nan 8.210 nan 0.000 0.509 237 K N 5.536 125.854 120.400 -0.136 0.000 2.400 237 K HA 0.068 4.885 4.320 0.829 0.000 0.194 237 K C -0.637 176.039 176.600 0.128 0.000 1.033 237 K CA 0.687 56.969 56.287 -0.008 0.000 1.021 237 K CB 0.289 32.810 32.500 0.035 0.000 0.808 237 K HN 0.621 nan 8.250 nan 0.000 0.505 238 Y N -1.888 118.532 120.300 0.200 0.000 2.620 238 Y HA 0.278 5.326 4.550 0.830 0.000 0.331 238 Y C -1.147 174.857 175.900 0.173 0.000 1.173 238 Y CA -1.836 56.354 58.100 0.149 0.000 1.076 238 Y CB 0.563 39.091 38.460 0.113 0.000 1.336 238 Y HN -0.325 nan 8.280 nan 0.000 0.459 239 K N 2.368 122.949 120.400 0.302 0.000 2.338 239 K HA 0.688 5.506 4.320 0.829 0.000 0.290 239 K C -0.004 176.755 176.600 0.266 0.000 1.069 239 K CA -0.004 56.414 56.287 0.218 0.000 0.941 239 K CB 0.426 32.995 32.500 0.115 0.000 1.023 239 K HN 0.935 nan 8.250 nan 0.000 0.477 240 A N 4.156 127.139 122.820 0.271 0.000 2.520 240 A HA 0.050 4.867 4.320 0.829 0.000 0.245 240 A C -0.329 177.263 177.584 0.014 0.000 1.072 240 A CA 0.134 52.257 52.037 0.143 0.000 0.761 240 A CB 0.226 19.250 19.000 0.041 0.000 1.004 240 A HN 0.841 nan 8.150 nan 0.000 0.499 241 D N 1.859 122.211 120.400 -0.079 0.000 2.328 241 D HA 0.313 5.451 4.640 0.829 0.000 0.243 241 D C -0.731 175.465 176.300 -0.174 0.000 1.324 241 D CA -0.185 53.760 54.000 -0.093 0.000 0.966 241 D CB 0.327 41.092 40.800 -0.059 0.000 1.324 241 D HN 0.511 nan 8.370 nan 0.000 0.549 242 E N 1.461 121.539 120.200 -0.203 0.000 2.445 242 E HA 0.238 5.085 4.350 0.829 0.000 0.273 242 E C 0.178 176.719 176.600 -0.099 0.000 0.961 242 E CA -0.572 55.684 56.400 -0.241 0.000 0.807 242 E CB 1.232 30.589 29.700 -0.572 0.000 1.362 242 E HN 0.073 nan 8.360 nan 0.000 0.453 243 D N 0.109 120.485 120.400 -0.041 0.000 2.178 243 D HA 0.076 5.213 4.640 0.829 0.000 0.202 243 D C 0.221 176.540 176.300 0.032 0.000 0.974 243 D CA 1.229 55.234 54.000 0.007 0.000 0.841 243 D CB 0.347 41.162 40.800 0.024 0.000 0.953 243 D HN 0.264 nan 8.370 nan 0.000 0.478 244 I N 0.826 121.422 120.570 0.043 0.000 2.534 244 I HA 0.231 4.899 4.170 0.829 0.000 0.286 244 I C -1.107 175.042 176.117 0.052 0.000 1.094 244 I CA -0.446 60.888 61.300 0.057 0.000 1.055 244 I CB 2.211 40.242 38.000 0.050 0.000 1.225 244 I HN -0.320 nan 8.210 nan 0.000 0.435 245 L N 6.861 128.105 121.223 0.036 0.000 2.362 245 L HA 0.637 5.475 4.340 0.829 0.000 0.275 245 L C -0.841 175.985 176.870 -0.073 0.000 0.998 245 L CA -0.625 54.192 54.840 -0.040 0.000 0.820 245 L CB 2.072 44.146 42.059 0.025 0.000 1.270 245 L HN 0.402 nan 8.230 nan 0.000 0.415 246 L N 3.047 124.096 121.223 -0.289 0.000 2.334 246 L HA 0.648 5.486 4.340 0.829 0.000 0.276 246 L C -1.084 175.369 176.870 -0.696 0.000 1.014 246 L CA -0.391 54.270 54.840 -0.299 0.000 0.815 246 L CB 1.761 43.715 42.059 -0.175 0.000 1.268 246 L HN 0.361 nan 8.230 nan 0.000 0.428 247 F N -0.174 119.506 119.950 -0.449 0.000 2.626 247 F HA 0.636 5.659 4.527 0.827 0.000 0.311 247 F C 0.141 175.424 175.800 -0.862 0.000 1.088 247 F CA -0.599 57.040 58.000 -0.602 0.000 0.949 247 F CB 2.525 41.091 39.000 -0.724 0.000 1.322 247 F HN 0.266 nan 8.300 nan 0.000 0.461 248 T N 1.564 115.920 114.554 -0.330 0.000 2.903 248 T HA 0.340 5.188 4.350 0.829 0.000 0.299 248 T C 0.635 175.339 174.700 0.007 0.000 1.093 248 T CA -0.639 61.321 62.100 -0.234 0.000 1.002 248 T CB 1.256 70.065 68.868 -0.097 0.000 1.127 248 T HN 0.521 nan 8.240 nan 0.000 0.488 249 M N 1.781 121.490 119.600 0.181 0.000 2.296 249 M HA 0.002 4.980 4.480 0.829 0.000 0.265 249 M C 2.349 178.761 176.300 0.187 0.000 1.064 249 M CA 1.158 56.628 55.300 0.284 0.000 1.109 249 M CB -1.485 31.308 32.600 0.322 0.000 1.396 249 M HN 0.608 nan 8.290 nan 0.000 0.430 250 S N 0.670 116.446 115.700 0.127 0.000 2.370 250 S HA -0.107 4.860 4.470 0.829 0.000 0.226 250 S C 1.848 176.511 174.600 0.105 0.000 1.033 250 S CA 1.187 59.443 58.200 0.094 0.000 1.011 250 S CB -0.047 63.188 63.200 0.058 0.000 0.852 250 S HN 0.385 nan 8.310 nan 0.000 0.457 251 K N -0.293 120.178 120.400 0.117 0.000 2.352 251 K HA 0.271 5.089 4.320 0.829 0.000 0.194 251 K C 1.393 178.255 176.600 0.437 0.000 1.038 251 K CA 0.135 56.555 56.287 0.222 0.000 1.023 251 K CB -0.170 32.292 32.500 -0.064 0.000 0.840 251 K HN 0.381 nan 8.250 nan 0.000 0.519 252 F N 2.100 122.083 119.950 0.054 0.000 2.243 252 F HA -0.075 4.954 4.527 0.836 0.000 0.287 252 F C 2.070 177.866 175.800 -0.007 0.000 1.067 252 F CA 1.658 59.535 58.000 -0.205 0.000 1.304 252 F CB -0.326 38.185 39.000 -0.815 0.000 1.087 252 F HN 0.013 nan 8.300 nan 0.000 0.513 253 T N -3.348 111.139 114.554 -0.112 0.000 3.022 253 T HA 0.393 5.240 4.350 0.829 0.000 0.250 253 T C 1.597 176.283 174.700 -0.022 0.000 1.060 253 T CA 0.550 62.614 62.100 -0.060 0.000 1.013 253 T CB 0.143 69.102 68.868 0.151 0.000 0.982 253 T HN 0.682 nan 8.240 nan 0.000 0.508 254 G N 1.244 110.002 108.800 -0.070 0.000 2.175 254 G HA2 -0.226 4.231 3.960 0.829 0.000 0.244 254 G HA3 -0.226 4.231 3.960 0.829 0.000 0.244 254 G C -0.033 174.733 174.900 -0.223 0.000 0.982 254 G CA 0.036 45.042 45.100 -0.156 0.000 0.641 254 G HN 0.693 nan 8.290 nan 0.000 0.527 255 H N 1.480 120.516 119.070 -0.057 0.000 2.966 255 H HA 0.483 5.540 4.556 0.836 0.000 0.217 255 H C 1.801 177.121 175.328 -0.014 0.000 1.906 255 H CA 0.517 56.515 56.048 -0.083 0.000 1.351 255 H CB 0.444 30.109 29.762 -0.161 0.000 1.722 255 H HN 0.258 nan 8.280 nan 0.000 0.562 256 S N 0.544 116.277 115.700 0.055 0.000 2.383 256 S HA -0.140 4.827 4.470 0.829 0.000 0.227 256 S C 2.513 177.152 174.600 0.064 0.000 1.026 256 S CA 1.073 59.314 58.200 0.069 0.000 0.981 256 S CB -0.087 63.150 63.200 0.062 0.000 0.818 256 S HN 0.812 nan 8.310 nan 0.000 0.472 257 G N 0.853 109.675 108.800 0.037 0.000 2.509 257 G HA2 -0.091 4.367 3.960 0.829 0.000 0.218 257 G HA3 -0.091 4.367 3.960 0.829 0.000 0.218 257 G C 1.348 176.262 174.900 0.025 0.000 1.124 257 G CA 0.710 45.819 45.100 0.016 0.000 0.776 257 G HN 0.508 nan 8.290 nan 0.000 0.547 258 S N 0.350 116.082 115.700 0.053 0.000 2.481 258 S HA 0.037 5.005 4.470 0.829 0.000 0.231 258 S C 0.903 175.569 174.600 0.112 0.000 0.996 258 S CA -0.096 58.134 58.200 0.050 0.000 0.942 258 S CB 0.012 63.230 63.200 0.030 0.000 0.768 258 S HN 0.395 nan 8.310 nan 0.000 0.520 259 R N 0.057 120.633 120.500 0.126 0.000 3.079 259 R HA -0.162 4.675 4.340 0.829 0.000 0.254 259 R C -1.076 175.356 176.300 0.221 0.000 0.900 259 R CA 0.431 56.615 56.100 0.140 0.000 0.641 259 R CB -2.645 27.722 30.300 0.111 0.000 1.307 259 R HN 0.414 nan 8.270 nan 0.000 0.477 260 F N -0.478 119.516 119.950 0.073 0.000 2.579 260 F HA 0.645 5.668 4.527 0.827 0.000 0.325 260 F C 0.312 176.202 175.800 0.149 0.000 1.162 260 F CA -0.147 57.911 58.000 0.096 0.000 0.946 260 F CB 1.866 40.893 39.000 0.045 0.000 1.211 260 F HN 0.279 nan 8.300 nan 0.000 0.447 261 G N 3.447 111.975 108.800 -0.454 0.000 2.680 261 G HA2 0.628 5.085 3.960 0.829 0.000 0.290 261 G HA3 0.628 5.085 3.960 0.829 0.000 0.290 261 G C -2.363 172.429 174.900 -0.180 0.000 1.355 261 G CA -0.799 44.134 45.100 -0.278 0.000 0.903 261 G HN 0.801 nan 8.290 nan 0.000 0.474 262 W N -1.064 120.212 121.300 -0.041 0.000 3.033 262 W HA 0.822 5.977 4.660 0.825 0.000 0.336 262 W C -0.523 176.130 176.519 0.222 0.000 1.173 262 W CA -1.604 55.832 57.345 0.152 0.000 1.185 262 W CB 1.660 31.292 29.460 0.286 0.000 1.425 262 W HN 0.821 nan 8.180 nan 0.000 0.536 263 A N 3.321 126.408 122.820 0.444 0.000 2.331 263 A HA 0.805 5.622 4.320 0.829 0.000 0.320 263 A C -1.425 176.380 177.584 0.369 0.000 1.138 263 A CA -0.974 51.242 52.037 0.298 0.000 0.790 263 A CB 0.824 19.941 19.000 0.195 0.000 1.206 263 A HN 0.774 nan 8.150 nan 0.000 0.470 264 L N 3.425 124.842 121.223 0.324 0.000 2.265 264 L HA 0.527 5.365 4.340 0.829 0.000 0.289 264 L C -0.804 176.163 176.870 0.160 0.000 1.033 264 L CA -0.079 54.910 54.840 0.249 0.000 0.814 264 L CB 0.966 43.164 42.059 0.232 0.000 1.203 264 L HN 0.574 nan 8.230 nan 0.000 0.423 265 I N 3.352 124.015 120.570 0.154 0.000 2.466 265 I HA 0.223 4.891 4.170 0.829 0.000 0.289 265 I C 0.735 176.943 176.117 0.151 0.000 1.026 265 I CA -0.449 60.941 61.300 0.150 0.000 1.078 265 I CB 2.452 40.570 38.000 0.196 0.000 1.249 265 I HN 0.609 nan 8.210 nan 0.000 0.429 266 K N 2.862 123.325 120.400 0.106 0.000 2.044 266 K HA -0.056 4.762 4.320 0.829 0.000 0.204 266 K C 0.603 177.301 176.600 0.163 0.000 1.049 266 K CA 0.910 57.252 56.287 0.091 0.000 0.945 266 K CB 0.227 32.751 32.500 0.040 0.000 0.724 266 K HN 0.548 nan 8.250 nan 0.000 0.440 267 D N 1.429 121.909 120.400 0.133 0.000 2.325 267 D HA -0.058 5.079 4.640 0.829 0.000 0.251 267 D C 0.921 177.284 176.300 0.105 0.000 1.196 267 D CA -0.001 54.065 54.000 0.111 0.000 0.866 267 D CB 1.178 42.015 40.800 0.062 0.000 1.101 267 D HN 0.263 nan 8.370 nan 0.000 0.476 268 E N 2.334 122.592 120.200 0.097 0.000 2.209 268 E HA -0.169 4.678 4.350 0.829 0.000 0.196 268 E C 0.996 177.577 176.600 -0.031 0.000 0.993 268 E CA 0.809 57.157 56.400 -0.086 0.000 0.819 268 E CB -0.179 29.501 29.700 -0.033 0.000 0.745 268 E HN 0.274 nan 8.360 nan 0.000 0.477 269 S N 0.667 116.370 115.700 0.004 0.000 2.371 269 S HA -0.049 4.918 4.470 0.829 0.000 0.224 269 S C 2.206 176.799 174.600 -0.011 0.000 1.029 269 S CA 1.028 59.223 58.200 -0.009 0.000 0.978 269 S CB -0.163 63.036 63.200 -0.002 0.000 0.833 269 S HN 0.161 nan 8.310 nan 0.000 0.466 270 V N 1.030 120.951 119.914 0.013 0.000 2.343 270 V HA -0.182 4.436 4.120 0.829 0.000 0.247 270 V C 1.990 178.103 176.094 0.032 0.000 1.051 270 V CA 1.823 64.132 62.300 0.014 0.000 1.036 270 V CB -0.815 31.026 31.823 0.030 0.000 0.654 270 V HN 0.553 nan 8.190 nan 0.000 0.451 271 Y N 2.120 122.353 120.300 -0.113 0.000 2.081 271 Y HA -0.280 4.767 4.550 0.829 0.000 0.280 271 Y C 2.518 178.330 175.900 -0.147 0.000 1.163 271 Y CA 2.136 60.138 58.100 -0.164 0.000 1.135 271 Y CB -0.572 37.634 38.460 -0.422 0.000 0.970 271 Y HN 0.277 nan 8.280 nan 0.000 0.498 272 N N 0.566 119.113 118.700 -0.255 0.000 2.166 272 N HA -0.180 5.058 4.740 0.829 0.000 0.186 272 N C 1.378 176.772 175.510 -0.193 0.000 1.019 272 N CA 1.367 54.224 53.050 -0.321 0.000 0.856 272 N CB -0.542 37.837 38.487 -0.180 0.000 0.993 272 N HN 0.468 nan 8.380 nan 0.000 0.426 273 N N 1.097 119.732 118.700 -0.108 0.000 2.166 273 N HA -0.109 5.129 4.740 0.829 0.000 0.186 273 N C 1.771 177.259 175.510 -0.036 0.000 1.019 273 N CA 0.408 53.423 53.050 -0.060 0.000 0.856 273 N CB -0.464 37.997 38.487 -0.044 0.000 0.993 273 N HN 0.182 nan 8.380 nan 0.000 0.426 274 L N 1.033 122.225 121.223 -0.052 0.000 2.109 274 L HA 0.051 4.888 4.340 0.829 0.000 0.207 274 L C 1.958 178.843 176.870 0.026 0.000 1.086 274 L CA 1.060 55.900 54.840 0.000 0.000 0.760 274 L CB -0.514 41.548 42.059 0.005 0.000 0.910 274 L HN 0.092 nan 8.230 nan 0.000 0.437 275 L N -0.350 120.803 121.223 -0.117 0.000 2.012 275 L HA -0.271 4.567 4.340 0.829 0.000 0.210 275 L C 2.393 179.256 176.870 -0.013 0.000 1.073 275 L CA 1.741 56.516 54.840 -0.108 0.000 0.748 275 L CB -0.864 41.008 42.059 -0.311 0.000 0.891 275 L HN 0.423 nan 8.230 nan 0.000 0.431 276 N N -0.266 118.416 118.700 -0.030 0.000 2.069 276 N HA -0.295 4.943 4.740 0.829 0.000 0.191 276 N C 1.887 177.422 175.510 0.041 0.000 1.031 276 N CA 1.537 54.589 53.050 0.004 0.000 0.852 276 N CB -0.374 38.108 38.487 -0.009 0.000 1.018 276 N HN 0.318 nan 8.380 nan 0.000 0.423 277 Y N 0.470 120.747 120.300 -0.039 0.000 2.114 277 Y HA -0.236 4.811 4.550 0.828 0.000 0.282 277 Y C 2.142 178.045 175.900 0.004 0.000 1.165 277 Y CA 1.962 60.041 58.100 -0.036 0.000 1.148 277 Y CB -0.264 38.154 38.460 -0.070 0.000 0.972 277 Y HN 0.100 nan 8.280 nan 0.000 0.504 278 M N -0.610 119.041 119.600 0.084 0.000 2.159 278 M HA -0.200 4.778 4.480 0.829 0.000 0.263 278 M C 2.044 178.358 176.300 0.024 0.000 1.063 278 M CA 2.007 57.345 55.300 0.063 0.000 1.110 278 M CB -1.583 31.134 32.600 0.195 0.000 1.374 278 M HN 0.259 nan 8.290 nan 0.000 0.411 279 T N 0.746 115.350 114.554 0.083 0.000 2.746 279 T HA -0.107 4.740 4.350 0.829 0.000 0.267 279 T C 1.940 176.627 174.700 -0.022 0.000 1.039 279 T CA 1.046 63.212 62.100 0.110 0.000 1.142 279 T CB -0.010 68.945 68.868 0.144 0.000 0.866 279 T HN 0.249 nan 8.240 nan 0.000 0.444 280 K N 1.177 121.521 120.400 -0.094 0.000 2.148 280 K HA 0.018 4.835 4.320 0.829 0.000 0.204 280 K C 2.101 178.588 176.600 -0.188 0.000 1.050 280 K CA 0.875 57.083 56.287 -0.132 0.000 0.942 280 K CB -0.408 32.005 32.500 -0.145 0.000 0.724 280 K HN 0.461 nan 8.250 nan 0.000 0.446 281 N N 0.015 118.531 118.700 -0.307 0.000 2.278 281 N HA -0.099 5.139 4.740 0.829 0.000 0.181 281 N C 0.933 176.360 175.510 -0.138 0.000 1.023 281 N CA 1.629 54.505 53.050 -0.289 0.000 0.862 281 N CB 0.496 38.664 38.487 -0.532 0.000 1.003 281 N HN 0.212 nan 8.380 nan 0.000 0.431 282 T N -3.418 111.066 114.554 -0.116 0.000 3.186 282 T HA 0.189 5.037 4.350 0.829 0.000 0.292 282 T C -0.457 174.169 174.700 -0.123 0.000 0.915 282 T CA -0.316 61.739 62.100 -0.076 0.000 0.902 282 T CB 0.384 69.234 68.868 -0.031 0.000 1.192 282 T HN 0.070 nan 8.240 nan 0.000 0.563 283 E N 1.484 121.589 120.200 -0.160 0.000 2.297 283 E HA -0.148 4.699 4.350 0.829 0.000 0.228 283 E C 0.921 177.061 176.600 -0.767 0.000 1.213 283 E CA 1.174 57.336 56.400 -0.397 0.000 0.712 283 E CB -2.128 27.351 29.700 -0.368 0.000 1.202 283 E HN 1.429 nan 8.360 nan 0.000 0.376 284 G N -0.740 107.882 108.800 -0.296 0.000 2.615 284 G HA2 -0.214 4.244 3.960 0.829 0.000 0.218 284 G HA3 -0.214 4.244 3.960 0.829 0.000 0.218 284 G C 0.012 174.929 174.900 0.029 0.000 1.339 284 G CA 0.170 45.223 45.100 -0.078 0.000 0.884 284 G HN 0.852 nan 8.290 nan 0.000 0.559 285 T N -0.793 113.876 114.554 0.191 0.000 2.925 285 T HA 0.723 5.571 4.350 0.829 0.000 0.285 285 T C -2.682 172.133 174.700 0.190 0.000 1.021 285 T CA -1.345 60.897 62.100 0.238 0.000 1.042 285 T CB 2.107 71.224 68.868 0.415 0.000 1.037 285 T HN 0.519 nan 8.240 nan 0.000 0.481 286 P HA 0.216 nan 4.420 nan 0.000 0.265 286 P C 0.810 178.167 177.300 0.095 0.000 1.193 286 P CA -0.520 62.622 63.100 0.070 0.000 0.765 286 P CB 0.533 32.258 31.700 0.041 0.000 0.823 287 R N 2.600 123.135 120.500 0.058 0.000 2.120 287 R HA -0.124 4.714 4.340 0.829 0.000 0.234 287 R C 1.550 177.898 176.300 0.080 0.000 1.123 287 R CA 1.474 57.632 56.100 0.097 0.000 0.975 287 R CB -0.718 29.591 30.300 0.015 0.000 0.866 287 R HN 0.562 nan 8.270 nan 0.000 0.446 288 E N -0.265 119.945 120.200 0.017 0.000 2.077 288 E HA -0.106 4.741 4.350 0.829 0.000 0.193 288 E C 1.898 178.429 176.600 -0.115 0.000 0.989 288 E CA 1.826 58.188 56.400 -0.064 0.000 0.800 288 E CB -0.313 29.345 29.700 -0.070 0.000 0.746 288 E HN 0.250 nan 8.360 nan 0.000 0.452 289 T N 0.839 115.338 114.554 -0.093 0.000 2.746 289 T HA -0.161 4.687 4.350 0.829 0.000 0.267 289 T C 1.735 176.215 174.700 -0.367 0.000 1.039 289 T CA 1.242 63.235 62.100 -0.178 0.000 1.142 289 T CB -0.189 68.646 68.868 -0.056 0.000 0.866 289 T HN 0.205 nan 8.240 nan 0.000 0.444 290 Q N 0.157 119.808 119.800 -0.248 0.000 2.119 290 Q HA -0.011 4.827 4.340 0.829 0.000 0.201 290 Q C 2.342 178.209 176.000 -0.223 0.000 0.972 290 Q CA 0.862 56.474 55.803 -0.319 0.000 0.847 290 Q CB -0.329 28.465 28.738 0.094 0.000 0.903 290 Q HN 0.329 nan 8.270 nan 0.000 0.433 291 L N 0.976 122.128 121.223 -0.119 0.000 2.017 291 L HA -0.168 4.669 4.340 0.829 0.000 0.208 291 L C 2.373 179.104 176.870 -0.232 0.000 1.073 291 L CA 1.828 56.582 54.840 -0.143 0.000 0.745 291 L CB -0.392 41.533 42.059 -0.224 0.000 0.894 291 L HN 0.010 nan 8.230 nan 0.000 0.432 292 R N -1.168 119.164 120.500 -0.280 0.000 2.075 292 R HA -0.103 4.735 4.340 0.829 0.000 0.232 292 R C 2.212 178.275 176.300 -0.395 0.000 1.126 292 R CA 1.465 57.371 56.100 -0.323 0.000 0.963 292 R CB -0.175 29.927 30.300 -0.330 0.000 0.858 292 R HN 0.435 nan 8.270 nan 0.000 0.435 293 S N 1.078 116.504 115.700 -0.456 0.000 2.382 293 S HA -0.140 4.827 4.470 0.829 0.000 0.228 293 S C 1.680 176.063 174.600 -0.361 0.000 1.027 293 S CA 1.028 58.935 58.200 -0.487 0.000 0.991 293 S CB -0.267 62.486 63.200 -0.746 0.000 0.823 293 S HN 0.272 nan 8.310 nan 0.000 0.469 294 L N 2.074 123.113 121.223 -0.307 0.000 2.017 294 L HA -0.065 4.772 4.340 0.829 0.000 0.208 294 L C 2.039 178.812 176.870 -0.161 0.000 1.073 294 L CA 1.833 56.554 54.840 -0.198 0.000 0.745 294 L CB -0.502 41.481 42.059 -0.128 0.000 0.894 294 L HN 0.000 nan 8.230 nan 0.000 0.432 295 K N -0.618 119.676 120.400 -0.178 0.000 2.057 295 K HA -0.075 4.742 4.320 0.829 0.000 0.207 295 K C 2.120 178.632 176.600 -0.147 0.000 1.049 295 K CA 1.524 57.725 56.287 -0.144 0.000 0.931 295 K CB -0.722 31.683 32.500 -0.159 0.000 0.714 295 K HN 0.315 nan 8.250 nan 0.000 0.440 296 V N 1.891 121.647 119.914 -0.263 0.000 2.261 296 V HA -0.217 4.401 4.120 0.829 0.000 0.246 296 V C 2.460 178.504 176.094 -0.082 0.000 1.047 296 V CA 1.516 63.626 62.300 -0.318 0.000 1.015 296 V CB -0.414 31.015 31.823 -0.657 0.000 0.642 296 V HN 0.205 nan 8.190 nan 0.000 0.446 297 L N -0.634 120.526 121.223 -0.105 0.000 2.141 297 L HA -0.150 4.688 4.340 0.829 0.000 0.209 297 L C 2.577 179.445 176.870 -0.004 0.000 1.094 297 L CA 1.396 56.222 54.840 -0.024 0.000 0.763 297 L CB -0.628 41.385 42.059 -0.077 0.000 0.908 297 L HN 0.315 nan 8.230 nan 0.000 0.437 298 K N 0.001 120.385 120.400 -0.027 0.000 2.103 298 K HA -0.244 4.573 4.320 0.829 0.000 0.207 298 K C 2.022 178.643 176.600 0.036 0.000 1.048 298 K CA 1.518 57.802 56.287 -0.004 0.000 0.930 298 K CB -0.034 32.458 32.500 -0.014 0.000 0.716 298 K HN 0.129 nan 8.250 nan 0.000 0.444 299 E N 1.027 121.268 120.200 0.069 0.000 2.072 299 E HA -0.120 4.728 4.350 0.829 0.000 0.191 299 E C 1.809 178.467 176.600 0.097 0.000 0.985 299 E CA 0.914 57.381 56.400 0.111 0.000 0.801 299 E CB -0.080 29.737 29.700 0.196 0.000 0.750 299 E HN -0.015 nan 8.360 nan 0.000 0.452 300 V N -0.026 119.958 119.914 0.116 0.000 2.255 300 V HA -0.282 4.335 4.120 0.829 0.000 0.247 300 V C 2.429 178.563 176.094 0.068 0.000 1.051 300 V CA 1.780 64.119 62.300 0.065 0.000 1.018 300 V CB -0.633 31.232 31.823 0.071 0.000 0.641 300 V HN 0.196 nan 8.190 nan 0.000 0.445 301 V N 0.182 120.135 119.914 0.064 0.000 2.343 301 V HA -0.264 4.353 4.120 0.829 0.000 0.247 301 V C 2.731 178.859 176.094 0.056 0.000 1.051 301 V CA 1.993 64.326 62.300 0.054 0.000 1.036 301 V CB -1.199 30.639 31.823 0.025 0.000 0.654 301 V HN 0.570 nan 8.190 nan 0.000 0.451 302 A N -0.407 122.445 122.820 0.054 0.000 1.917 302 A HA -0.261 4.556 4.320 0.829 0.000 0.219 302 A C 2.201 179.826 177.584 0.068 0.000 1.182 302 A CA 2.255 54.325 52.037 0.056 0.000 0.633 302 A CB -0.471 18.563 19.000 0.057 0.000 0.819 302 A HN 0.430 nan 8.150 nan 0.000 0.448 303 M N -0.665 118.983 119.600 0.081 0.000 2.319 303 M HA -0.037 4.940 4.480 0.829 0.000 0.265 303 M C 2.114 178.478 176.300 0.106 0.000 1.068 303 M CA 0.976 56.336 55.300 0.100 0.000 1.118 303 M CB -1.105 31.560 32.600 0.109 0.000 1.395 303 M HN 0.248 nan 8.290 nan 0.000 0.435 304 V N 0.262 120.241 119.914 0.109 0.000 2.453 304 V HA -0.220 4.398 4.120 0.829 0.000 0.247 304 V C 2.230 178.375 176.094 0.086 0.000 1.048 304 V CA 1.487 63.869 62.300 0.137 0.000 1.049 304 V CB -0.581 31.346 31.823 0.173 0.000 0.672 304 V HN 0.442 nan 8.190 nan 0.000 0.457 305 K N 0.220 120.660 120.400 0.067 0.000 2.167 305 K HA -0.072 4.746 4.320 0.829 0.000 0.203 305 K C 1.974 178.597 176.600 0.038 0.000 1.052 305 K CA 1.743 58.056 56.287 0.044 0.000 0.956 305 K CB -0.101 32.421 32.500 0.038 0.000 0.735 305 K HN 0.684 nan 8.250 nan 0.000 0.451 306 T N -3.089 111.493 114.554 0.047 0.000 2.959 306 T HA 0.129 4.977 4.350 0.829 0.000 0.254 306 T C 1.049 175.778 174.700 0.048 0.000 1.003 306 T CA -0.304 61.821 62.100 0.041 0.000 0.950 306 T CB 0.519 69.410 68.868 0.039 0.000 1.090 306 T HN -0.148 nan 8.240 nan 0.000 0.503 307 Q N 0.794 120.634 119.800 0.067 0.000 2.063 307 Q HA 0.346 5.183 4.340 0.829 0.000 0.245 307 Q C -0.427 175.633 176.000 0.101 0.000 0.828 307 Q CA -0.162 55.689 55.803 0.081 0.000 1.089 307 Q CB 1.086 29.883 28.738 0.099 0.000 1.232 307 Q HN 0.552 nan 8.270 nan 0.000 0.445 308 K N 0.192 120.640 120.400 0.081 0.000 2.489 308 K HA 0.158 4.976 4.320 0.829 0.000 0.278 308 K C 0.954 177.615 176.600 0.101 0.000 1.000 308 K CA 1.489 57.827 56.287 0.085 0.000 1.012 308 K CB 0.119 32.611 32.500 -0.015 0.000 0.903 308 K HN 0.409 nan 8.250 nan 0.000 0.485 309 G N 2.196 111.109 108.800 0.188 0.000 2.179 309 G HA2 -0.286 4.171 3.960 0.829 0.000 0.260 309 G HA3 -0.286 4.171 3.960 0.829 0.000 0.260 309 G C 0.127 175.126 174.900 0.164 0.000 0.977 309 G CA 0.700 45.924 45.100 0.206 0.000 0.641 309 G HN 0.877 nan 8.290 nan 0.000 0.533 310 T N -3.252 111.400 114.554 0.164 0.000 2.948 310 T HA 0.703 5.551 4.350 0.829 0.000 0.285 310 T C 1.494 176.311 174.700 0.195 0.000 1.019 310 T CA -0.338 61.847 62.100 0.142 0.000 1.013 310 T CB 1.277 70.212 68.868 0.111 0.000 1.117 310 T HN -0.086 nan 8.240 nan 0.000 0.533 311 M N 0.421 120.132 119.600 0.186 0.000 2.630 311 M HA 0.085 5.063 4.480 0.829 0.000 0.254 311 M C 1.826 178.341 176.300 0.358 0.000 1.092 311 M CA 0.620 56.089 55.300 0.282 0.000 1.087 311 M CB -1.005 31.733 32.600 0.231 0.000 1.453 311 M HN 0.565 nan 8.290 nan 0.000 0.509 312 R N 0.238 120.893 120.500 0.259 0.000 2.236 312 R HA 0.023 4.861 4.340 0.829 0.000 0.208 312 R C 0.180 176.690 176.300 0.351 0.000 1.036 312 R CA 0.322 56.596 56.100 0.291 0.000 1.001 312 R CB -0.634 29.769 30.300 0.172 0.000 0.896 312 R HN 0.299 nan 8.270 nan 0.000 0.464 313 D N 1.142 121.711 120.400 0.281 0.000 2.325 313 D HA -0.019 5.119 4.640 0.829 0.000 0.251 313 D C 1.246 177.605 176.300 0.099 0.000 1.196 313 D CA -0.255 53.864 54.000 0.199 0.000 0.866 313 D CB 0.929 41.870 40.800 0.236 0.000 1.101 313 D HN -0.177 nan 8.370 nan 0.000 0.476 314 L N 5.322 126.396 121.223 -0.247 0.000 2.021 314 L HA -0.244 4.594 4.340 0.829 0.000 0.215 314 L C 1.472 178.230 176.870 -0.187 0.000 1.074 314 L CA 1.860 56.238 54.840 -0.771 0.000 0.760 314 L CB -0.701 40.768 42.059 -0.983 0.000 0.889 314 L HN 0.480 nan 8.230 nan 0.000 0.433 315 N N -1.249 117.402 118.700 -0.083 0.000 2.223 315 N HA -0.142 5.096 4.740 0.829 0.000 0.185 315 N C 1.644 177.348 175.510 0.324 0.000 1.016 315 N CA 1.906 54.924 53.050 -0.053 0.000 0.863 315 N CB -0.352 37.940 38.487 -0.325 0.000 0.983 315 N HN 0.482 nan 8.380 nan 0.000 0.429 316 T N 0.751 115.557 114.554 0.420 0.000 2.852 316 T HA -0.007 4.841 4.350 0.829 0.000 0.256 316 T C 1.610 176.536 174.700 0.378 0.000 1.038 316 T CA 0.155 62.582 62.100 0.545 0.000 1.141 316 T CB -0.354 68.784 68.868 0.450 0.000 0.869 316 T HN 0.134 nan 8.240 nan 0.000 0.439 317 F N 2.343 122.385 119.950 0.154 0.000 2.063 317 F HA -0.124 4.901 4.527 0.829 0.000 0.298 317 F C 2.369 178.221 175.800 0.087 0.000 1.109 317 F CA 1.753 59.800 58.000 0.078 0.000 1.212 317 F CB -0.861 38.142 39.000 0.006 0.000 0.973 317 F HN 0.180 nan 8.300 nan 0.000 0.480 318 G N -0.644 108.408 108.800 0.421 0.000 2.421 318 G HA2 -0.332 4.125 3.960 0.829 0.000 0.216 318 G HA3 -0.332 4.125 3.960 0.829 0.000 0.216 318 G C 1.619 176.677 174.900 0.263 0.000 1.171 318 G CA 0.783 46.130 45.100 0.411 0.000 0.775 318 G HN 0.484 nan 8.290 nan 0.000 0.543 319 F N 1.886 121.961 119.950 0.209 0.000 2.095 319 F HA -0.012 5.013 4.527 0.829 0.000 0.298 319 F C 2.524 178.301 175.800 -0.038 0.000 1.104 319 F CA 1.738 59.792 58.000 0.090 0.000 1.232 319 F CB -0.063 39.049 39.000 0.187 0.000 0.987 319 F HN -0.074 nan 8.300 nan 0.000 0.475 320 K N 0.787 120.955 120.400 -0.386 0.000 2.057 320 K HA -0.211 4.607 4.320 0.829 0.000 0.207 320 K C 2.168 178.480 176.600 -0.481 0.000 1.049 320 K CA 1.642 57.596 56.287 -0.554 0.000 0.931 320 K CB -0.596 31.732 32.500 -0.287 0.000 0.714 320 K HN 0.340 nan 8.250 nan 0.000 0.440 321 K N 1.056 121.212 120.400 -0.406 0.000 2.025 321 K HA -0.030 4.787 4.320 0.829 0.000 0.207 321 K C 2.203 178.572 176.600 -0.384 0.000 1.049 321 K CA 0.811 56.877 56.287 -0.367 0.000 0.933 321 K CB -0.014 32.305 32.500 -0.302 0.000 0.714 321 K HN -0.007 nan 8.250 nan 0.000 0.438 322 L N 0.312 121.295 121.223 -0.401 0.000 2.109 322 L HA -0.090 4.748 4.340 0.829 0.000 0.207 322 L C 2.612 179.303 176.870 -0.298 0.000 1.086 322 L CA 0.825 55.420 54.840 -0.408 0.000 0.760 322 L CB -0.420 41.400 42.059 -0.398 0.000 0.910 322 L HN 0.181 nan 8.230 nan 0.000 0.437 323 R N 1.206 121.474 120.500 -0.387 0.000 2.083 323 R HA -0.198 4.639 4.340 0.829 0.000 0.237 323 R C 1.989 178.180 176.300 -0.183 0.000 1.137 323 R CA 1.756 57.673 56.100 -0.305 0.000 0.951 323 R CB -0.411 29.487 30.300 -0.670 0.000 0.851 323 R HN 0.385 nan 8.270 nan 0.000 0.434 324 E N -0.276 119.768 120.200 -0.260 0.000 2.085 324 E HA -0.208 4.639 4.350 0.829 0.000 0.194 324 E C 2.205 178.709 176.600 -0.161 0.000 0.994 324 E CA 1.569 57.858 56.400 -0.185 0.000 0.801 324 E CB -0.151 29.426 29.700 -0.205 0.000 0.743 324 E HN 0.350 nan 8.360 nan 0.000 0.453 325 R N 0.086 120.408 120.500 -0.297 0.000 2.075 325 R HA -0.112 4.726 4.340 0.829 0.000 0.232 325 R C 2.218 178.508 176.300 -0.016 0.000 1.126 325 R CA 1.276 57.119 56.100 -0.429 0.000 0.963 325 R CB -0.371 29.402 30.300 -0.879 0.000 0.858 325 R HN 0.421 nan 8.270 nan 0.000 0.435 326 W N 1.119 122.309 121.300 -0.182 0.000 2.355 326 W HA -0.207 4.950 4.660 0.827 0.000 0.309 326 W C 1.694 178.156 176.519 -0.094 0.000 1.206 326 W CA 1.219 58.494 57.345 -0.116 0.000 1.284 326 W CB -0.079 29.318 29.460 -0.106 0.000 1.145 326 W HN -0.115 nan 8.180 nan 0.000 0.502 327 V N 1.692 121.586 119.914 -0.034 0.000 2.287 327 V HA -0.398 4.220 4.120 0.829 0.000 0.248 327 V C 2.070 178.079 176.094 -0.141 0.000 1.053 327 V CA 2.485 64.712 62.300 -0.122 0.000 1.027 327 V CB -1.152 30.646 31.823 -0.040 0.000 0.646 327 V HN 0.180 nan 8.190 nan 0.000 0.447 328 N N -0.232 118.447 118.700 -0.035 0.000 2.084 328 N HA -0.105 5.133 4.740 0.829 0.000 0.190 328 N C 1.743 177.235 175.510 -0.030 0.000 1.030 328 N CA 1.586 54.652 53.050 0.027 0.000 0.849 328 N CB -0.379 38.224 38.487 0.194 0.000 1.012 328 N HN 0.492 nan 8.380 nan 0.000 0.423 329 I N 0.692 121.254 120.570 -0.014 0.000 2.315 329 I HA -0.234 4.433 4.170 0.829 0.000 0.248 329 I C 1.715 177.618 176.117 -0.355 0.000 1.117 329 I CA 1.287 62.512 61.300 -0.125 0.000 1.404 329 I CB -0.263 37.733 38.000 -0.007 0.000 1.071 329 I HN 0.290 nan 8.210 nan 0.000 0.419 330 T N -1.172 112.983 114.554 -0.666 0.000 2.904 330 T HA 0.028 4.876 4.350 0.829 0.000 0.267 330 T C 1.923 176.433 174.700 -0.316 0.000 1.059 330 T CA 0.763 62.328 62.100 -0.893 0.000 1.137 330 T CB -0.472 67.558 68.868 -1.397 0.000 0.879 330 T HN 0.352 nan 8.240 nan 0.000 0.467 331 A N 1.642 124.327 122.820 -0.226 0.000 1.877 331 A HA 0.137 4.955 4.320 0.829 0.000 0.216 331 A C 2.299 179.852 177.584 -0.051 0.000 1.186 331 A CA 1.489 53.471 52.037 -0.093 0.000 0.620 331 A CB -0.919 18.036 19.000 -0.076 0.000 0.822 331 A HN 0.443 nan 8.150 nan 0.000 0.443 332 L N -0.148 121.033 121.223 -0.070 0.000 2.027 332 L HA -0.061 4.777 4.340 0.829 0.000 0.206 332 L C 2.277 179.149 176.870 0.003 0.000 1.074 332 L CA 1.646 56.462 54.840 -0.039 0.000 0.745 332 L CB -0.554 41.468 42.059 -0.062 0.000 0.898 332 L HN 0.397 nan 8.230 nan 0.000 0.433 333 L N -0.604 120.627 121.223 0.015 0.000 2.131 333 L HA -0.203 4.635 4.340 0.829 0.000 0.210 333 L C 1.848 178.805 176.870 0.146 0.000 1.092 333 L CA 1.097 56.011 54.840 0.123 0.000 0.759 333 L CB -0.764 41.413 42.059 0.198 0.000 0.903 333 L HN 0.292 nan 8.230 nan 0.000 0.435 334 D N -0.322 120.159 120.400 0.134 0.000 2.371 334 D HA -0.126 5.012 4.640 0.829 0.000 0.221 334 D C 2.003 178.335 176.300 0.052 0.000 0.986 334 D CA 0.643 54.706 54.000 0.105 0.000 0.899 334 D CB 0.055 40.922 40.800 0.111 0.000 0.902 334 D HN 0.457 nan 8.370 nan 0.000 0.530 335 Q N -0.039 119.784 119.800 0.038 0.000 2.488 335 Q HA -0.007 4.830 4.340 0.829 0.000 0.211 335 Q C 0.599 176.612 176.000 0.022 0.000 0.967 335 Q CA 0.306 56.122 55.803 0.022 0.000 0.926 335 Q CB 0.302 29.047 28.738 0.011 0.000 0.992 335 Q HN 0.141 nan 8.270 nan 0.000 0.506 336 S N -1.671 114.042 115.700 0.022 0.000 2.625 336 S HA 0.264 5.231 4.470 0.829 0.000 0.271 336 S C -0.870 173.726 174.600 -0.007 0.000 1.161 336 S CA -0.933 57.274 58.200 0.012 0.000 0.820 336 S CB 1.499 64.696 63.200 -0.004 0.000 1.137 336 S HN -0.125 nan 8.310 nan 0.000 0.470 337 D N 0.143 120.552 120.400 0.015 0.000 2.358 337 D HA 0.270 5.407 4.640 0.829 0.000 0.224 337 D C 1.470 177.692 176.300 -0.131 0.000 1.123 337 D CA -0.025 53.975 54.000 0.000 0.000 0.833 337 D CB -0.012 40.825 40.800 0.061 0.000 0.946 337 D HN 0.525 nan 8.370 nan 0.000 0.505 338 R N -0.298 119.940 120.500 -0.437 0.000 2.092 338 R HA -0.009 4.828 4.340 0.829 0.000 0.231 338 R C -0.224 175.334 176.300 -1.237 0.000 1.119 338 R CA 0.968 56.249 56.100 -1.364 0.000 0.970 338 R CB 0.206 29.362 30.300 -1.907 0.000 0.864 338 R HN -0.026 nan 8.270 nan 0.000 0.440 339 F N -0.759 119.014 119.950 -0.295 0.000 2.576 339 F HA 0.351 5.377 4.527 0.832 0.000 0.313 339 F C -0.096 175.642 175.800 -0.103 0.000 1.078 339 F CA -0.992 56.905 58.000 -0.173 0.000 0.921 339 F CB 2.101 41.051 39.000 -0.084 0.000 1.232 339 F HN -0.101 nan 8.300 nan 0.000 0.459 340 S N 0.888 116.638 115.700 0.084 0.000 2.677 340 S HA 0.887 5.855 4.470 0.829 0.000 0.304 340 S C -1.348 173.286 174.600 0.056 0.000 1.108 340 S CA -0.691 57.485 58.200 -0.040 0.000 0.944 340 S CB 2.148 65.276 63.200 -0.120 0.000 1.127 340 S HN 0.631 nan 8.310 nan 0.000 0.511 341 Y N -1.391 118.965 120.300 0.094 0.000 2.698 341 Y HA 0.637 5.685 4.550 0.831 0.000 0.332 341 Y C -0.167 175.887 175.900 0.256 0.000 1.119 341 Y CA -1.509 56.697 58.100 0.176 0.000 1.109 341 Y CB 0.390 38.949 38.460 0.164 0.000 1.308 341 Y HN 0.757 nan 8.280 nan 0.000 0.499 342 Q N 1.011 121.180 119.800 0.615 0.000 2.392 342 Q HA 0.108 4.945 4.340 0.829 0.000 0.262 342 Q C -0.897 175.374 176.000 0.452 0.000 1.003 342 Q CA -0.234 55.859 55.803 0.485 0.000 0.888 342 Q CB 1.498 30.529 28.738 0.487 0.000 1.260 342 Q HN 0.912 nan 8.270 nan 0.000 0.435 343 E N 2.768 123.141 120.200 0.288 0.000 2.130 343 E HA 0.388 5.236 4.350 0.829 0.000 0.284 343 E C -1.074 175.669 176.600 0.238 0.000 1.018 343 E CA -0.302 56.245 56.400 0.246 0.000 0.817 343 E CB 0.583 30.375 29.700 0.155 0.000 1.078 343 E HN 0.536 nan 8.360 nan 0.000 0.396 344 L N 5.472 126.859 121.223 0.273 0.000 2.354 344 L HA 0.493 5.331 4.340 0.829 0.000 0.269 344 L C -2.177 174.804 176.870 0.186 0.000 1.005 344 L CA -2.562 52.398 54.840 0.199 0.000 0.819 344 L CB 1.828 43.992 42.059 0.174 0.000 1.311 344 L HN 0.506 nan 8.230 nan 0.000 0.423 345 P HA 0.022 nan 4.420 nan 0.000 0.264 345 P C -0.116 177.274 177.300 0.149 0.000 1.193 345 P CA -0.187 62.993 63.100 0.135 0.000 0.763 345 P CB 0.541 32.310 31.700 0.115 0.000 0.810 346 Q N 0.729 120.620 119.800 0.151 0.000 2.311 346 Q HA 0.027 4.864 4.340 0.829 0.000 0.203 346 Q C 0.384 176.467 176.000 0.139 0.000 0.954 346 Q CA 1.095 56.995 55.803 0.162 0.000 0.885 346 Q CB 0.198 29.027 28.738 0.152 0.000 0.963 346 Q HN 0.420 nan 8.270 nan 0.000 0.471 347 S N 0.021 115.792 115.700 0.120 0.000 2.626 347 S HA 0.348 5.316 4.470 0.829 0.000 0.275 347 S C -1.665 173.000 174.600 0.108 0.000 1.175 347 S CA -0.554 57.711 58.200 0.108 0.000 0.982 347 S CB 0.873 64.133 63.200 0.099 0.000 1.093 347 S HN 0.084 nan 8.310 nan 0.000 0.472 348 E N 2.413 122.675 120.200 0.103 0.000 2.340 348 E HA 0.243 5.090 4.350 0.829 0.000 0.273 348 E C -1.761 174.913 176.600 0.124 0.000 0.891 348 E CA -0.870 55.602 56.400 0.120 0.000 0.757 348 E CB 1.890 31.655 29.700 0.108 0.000 1.231 348 E HN 0.624 nan 8.360 nan 0.000 0.439 349 Y N 1.316 121.648 120.300 0.053 0.000 2.425 349 Y HA 0.160 5.209 4.550 0.831 0.000 0.331 349 Y C -0.522 175.407 175.900 0.048 0.000 1.157 349 Y CA -0.320 57.809 58.100 0.048 0.000 1.372 349 Y CB 0.698 39.186 38.460 0.046 0.000 1.253 349 Y HN 0.527 nan 8.280 nan 0.000 0.536 350 C N 8.132 127.069 119.300 -0.604 0.000 2.322 350 C HA 0.339 5.296 4.460 0.829 0.000 0.324 350 C C 1.006 175.619 174.990 -0.627 0.000 1.284 350 C CA -0.898 57.866 59.018 -0.424 0.000 1.606 350 C CB -0.274 27.356 27.740 -0.183 0.000 2.251 350 C HN 1.018 nan 8.230 nan 0.000 0.502 351 N N 2.155 120.707 118.700 -0.246 0.000 2.309 351 N HA -0.108 5.129 4.740 0.829 0.000 0.182 351 N C 1.093 176.541 175.510 -0.104 0.000 1.018 351 N CA 1.308 54.314 53.050 -0.074 0.000 0.876 351 N CB -0.335 38.178 38.487 0.043 0.000 0.972 351 N HN 0.923 nan 8.380 nan 0.000 0.434 352 Y N 0.194 120.319 120.300 -0.292 0.000 2.130 352 Y HA -0.052 4.996 4.550 0.831 0.000 0.287 352 Y C 1.645 177.345 175.900 -0.333 0.000 1.124 352 Y CA 1.401 59.282 58.100 -0.365 0.000 1.118 352 Y CB -0.485 37.630 38.460 -0.574 0.000 0.994 352 Y HN -0.141 nan 8.280 nan 0.000 0.497 353 F N 0.466 120.289 119.950 -0.213 0.000 2.558 353 F HA 0.110 5.133 4.527 0.827 0.000 0.298 353 F C 0.956 176.593 175.800 -0.270 0.000 1.119 353 F CA 1.079 58.913 58.000 -0.277 0.000 1.451 353 F CB -0.377 38.489 39.000 -0.223 0.000 1.091 353 F HN -0.041 nan 8.300 nan 0.000 0.563 354 R N 0.694 121.088 120.500 -0.176 0.000 3.422 354 R HA -0.219 4.618 4.340 0.829 0.000 0.267 354 R C -0.323 175.962 176.300 -0.026 0.000 1.074 354 R CA 0.711 56.739 56.100 -0.119 0.000 0.718 354 R CB -1.985 28.326 30.300 0.018 0.000 1.157 354 R HN 0.514 nan 8.270 nan 0.000 0.440 355 R N -1.875 118.487 120.500 -0.230 0.000 2.728 355 R HA 0.426 5.264 4.340 0.829 0.000 0.274 355 R C -0.721 175.528 176.300 -0.084 0.000 1.030 355 R CA -1.284 54.806 56.100 -0.018 0.000 0.876 355 R CB 0.624 30.923 30.300 -0.002 0.000 1.259 355 R HN -0.131 nan 8.270 nan 0.000 0.468 356 M N 2.218 121.867 119.600 0.082 0.000 2.239 356 M HA 0.264 5.242 4.480 0.829 0.000 0.348 356 M C -0.016 176.281 176.300 -0.005 0.000 1.239 356 M CA 0.417 55.760 55.300 0.071 0.000 1.114 356 M CB 0.131 32.798 32.600 0.112 0.000 1.641 356 M HN 0.728 nan 8.290 nan 0.000 0.453 357 R N 2.956 123.448 120.500 -0.014 0.000 2.808 357 R HA 0.848 5.685 4.340 0.829 0.000 0.272 357 R C -3.068 173.269 176.300 0.062 0.000 0.995 357 R CA -1.630 54.450 56.100 -0.033 0.000 0.917 357 R CB 1.313 31.469 30.300 -0.239 0.000 1.217 357 R HN 0.297 nan 8.270 nan 0.000 0.471 358 P HA 0.376 nan 4.420 nan 0.000 0.283 358 P C -2.652 174.787 177.300 0.232 0.000 1.278 358 P CA -2.153 61.063 63.100 0.193 0.000 0.834 358 P CB 0.579 32.407 31.700 0.214 0.000 1.150 359 P HA 0.105 nan 4.420 nan 0.000 0.272 359 P C -0.308 176.985 177.300 -0.011 0.000 1.230 359 P CA 0.027 63.158 63.100 0.051 0.000 0.788 359 P CB 0.274 31.941 31.700 -0.054 0.000 0.949 360 S N -0.421 115.208 115.700 -0.118 0.000 2.680 360 S HA 0.305 5.273 4.470 0.829 0.000 0.153 360 S C -2.663 171.830 174.600 -0.179 0.000 1.224 360 S CA -1.123 56.996 58.200 -0.134 0.000 1.197 360 S CB 0.186 63.422 63.200 0.061 0.000 1.634 360 S HN 0.256 nan 8.310 nan 0.000 0.422 361 P HA 0.216 nan 4.420 nan 0.000 0.272 361 P C 0.865 178.037 177.300 -0.214 0.000 1.230 361 P CA -0.184 62.721 63.100 -0.325 0.000 0.788 361 P CB 1.405 32.753 31.700 -0.587 0.000 0.949 362 S N 0.706 116.264 115.700 -0.236 0.000 2.428 362 S HA -0.027 4.940 4.470 0.829 0.000 0.230 362 S C 0.034 174.221 174.600 -0.689 0.000 1.014 362 S CA 0.863 58.778 58.200 -0.475 0.000 0.957 362 S CB -0.561 62.077 63.200 -0.937 0.000 0.784 362 S HN 0.423 nan 8.310 nan 0.000 0.499 363 Y N -0.217 120.018 120.300 -0.107 0.000 2.545 363 Y HA 0.686 5.733 4.550 0.829 0.000 0.348 363 Y C -0.040 175.924 175.900 0.106 0.000 1.002 363 Y CA -1.334 56.763 58.100 -0.005 0.000 1.039 363 Y CB 1.501 39.919 38.460 -0.069 0.000 1.271 363 Y HN 0.031 nan 8.280 nan 0.000 0.467 364 A N 2.728 125.791 122.820 0.404 0.000 2.269 364 A HA 0.278 5.095 4.320 0.829 0.000 0.302 364 A C -1.209 176.626 177.584 0.419 0.000 1.266 364 A CA -0.518 51.807 52.037 0.480 0.000 0.894 364 A CB 0.139 19.363 19.000 0.374 0.000 1.147 364 A HN 0.871 nan 8.150 nan 0.000 0.537 365 W N 5.388 126.808 121.300 0.200 0.000 2.317 365 W HA 0.515 5.672 4.660 0.828 0.000 0.327 365 W C -1.775 174.864 176.519 0.201 0.000 1.036 365 W CA -0.484 56.921 57.345 0.099 0.000 1.419 365 W CB 1.064 30.549 29.460 0.041 0.000 1.253 365 W HN 0.419 nan 8.180 nan 0.000 0.392 366 V N 6.480 126.373 119.914 -0.033 0.000 2.513 366 V HA 0.318 4.936 4.120 0.829 0.000 0.299 366 V C -0.141 175.789 176.094 -0.272 0.000 1.035 366 V CA -0.866 61.392 62.300 -0.070 0.000 0.889 366 V CB 1.858 33.619 31.823 -0.103 0.000 0.988 366 V HN 0.387 nan 8.190 nan 0.000 0.440 367 K N 3.009 123.262 120.400 -0.244 0.000 2.244 367 K HA 0.468 5.286 4.320 0.829 0.000 0.260 367 K C -0.956 175.556 176.600 -0.148 0.000 0.951 367 K CA -0.494 55.489 56.287 -0.506 0.000 0.826 367 K CB 1.224 33.297 32.500 -0.712 0.000 1.108 367 K HN 0.752 nan 8.250 nan 0.000 0.433 368 c N 4.509 123.038 118.600 -0.118 0.000 2.555 368 c HA 0.124 5.192 4.570 0.829 0.000 0.385 368 c C 1.357 175.362 174.090 -0.142 0.000 1.296 368 c CA -0.465 55.858 56.329 -0.009 0.000 1.757 368 c CB -0.360 42.185 42.510 0.058 0.000 2.445 368 c HN 0.864 nan 8.230 nan 0.000 0.571 369 E N 1.459 121.534 120.200 -0.208 0.000 2.340 369 E HA -0.001 4.847 4.350 0.829 0.000 0.194 369 E C 0.228 176.874 176.600 0.077 0.000 0.996 369 E CA 0.465 56.804 56.400 -0.101 0.000 0.869 369 E CB 0.170 29.809 29.700 -0.103 0.000 0.835 369 E HN 0.690 nan 8.360 nan 0.000 0.493 370 W N 1.850 123.051 121.300 -0.164 0.000 2.238 370 W HA 0.112 5.271 4.660 0.831 0.000 0.321 370 W C 1.639 178.104 176.519 -0.091 0.000 1.293 370 W CA -1.005 56.261 57.345 -0.132 0.000 1.204 370 W CB 0.543 29.906 29.460 -0.162 0.000 1.167 370 W HN 0.060 nan 8.180 nan 0.000 0.553 371 E N 1.755 122.037 120.200 0.137 0.000 2.118 371 E HA -0.267 4.581 4.350 0.829 0.000 0.195 371 E C 1.425 178.069 176.600 0.073 0.000 0.992 371 E CA 2.049 58.489 56.400 0.067 0.000 0.804 371 E CB 0.266 29.980 29.700 0.023 0.000 0.741 371 E HN 0.476 nan 8.360 nan 0.000 0.458 372 E N 0.287 120.542 120.200 0.093 0.000 2.204 372 E HA -0.128 4.720 4.350 0.829 0.000 0.195 372 E C 0.818 177.478 176.600 0.101 0.000 0.990 372 E CA 1.306 57.755 56.400 0.082 0.000 0.821 372 E CB -0.039 29.709 29.700 0.079 0.000 0.750 372 E HN 0.266 nan 8.360 nan 0.000 0.477 373 D N 0.278 120.756 120.400 0.130 0.000 2.336 373 D HA -0.020 5.118 4.640 0.829 0.000 0.228 373 D C 1.243 177.588 176.300 0.075 0.000 1.120 373 D CA 0.147 54.204 54.000 0.095 0.000 0.839 373 D CB 0.024 40.855 40.800 0.051 0.000 0.932 373 D HN 0.344 nan 8.370 nan 0.000 0.509 374 K N 0.332 120.771 120.400 0.064 0.000 2.152 374 K HA -0.170 4.647 4.320 0.829 0.000 0.206 374 K C 0.650 177.286 176.600 0.060 0.000 1.048 374 K CA 0.924 57.239 56.287 0.047 0.000 0.933 374 K CB 0.065 32.589 32.500 0.040 0.000 0.721 374 K HN -0.176 nan 8.250 nan 0.000 0.447 375 D N 1.158 121.605 120.400 0.079 0.000 2.470 375 D HA 0.015 5.152 4.640 0.829 0.000 0.226 375 D C 0.472 176.856 176.300 0.141 0.000 1.196 375 D CA -0.458 53.607 54.000 0.108 0.000 0.979 375 D CB 0.340 41.206 40.800 0.109 0.000 1.059 375 D HN 0.274 nan 8.370 nan 0.000 0.515 376 c N 3.771 122.457 118.600 0.143 0.000 2.425 376 c HA -0.160 4.907 4.570 0.829 0.000 0.277 376 c C 2.172 176.424 174.090 0.270 0.000 1.280 376 c CA 0.439 56.886 56.329 0.196 0.000 1.744 376 c CB -1.343 41.230 42.510 0.105 0.000 1.989 376 c HN 0.795 nan 8.230 nan 0.000 0.491 377 Y N 1.473 121.834 120.300 0.101 0.000 2.128 377 Y HA -0.248 4.798 4.550 0.828 0.000 0.284 377 Y C 2.530 178.510 175.900 0.133 0.000 1.154 377 Y CA 2.578 60.737 58.100 0.097 0.000 1.149 377 Y CB -0.638 37.860 38.460 0.063 0.000 0.976 377 Y HN 0.376 nan 8.280 nan 0.000 0.505 378 Q N -0.249 119.639 119.800 0.147 0.000 2.123 378 Q HA -0.101 4.737 4.340 0.829 0.000 0.199 378 Q C 2.104 178.107 176.000 0.005 0.000 0.966 378 Q CA 2.326 58.154 55.803 0.042 0.000 0.845 378 Q CB -0.576 28.231 28.738 0.116 0.000 0.907 378 Q HN 0.484 nan 8.270 nan 0.000 0.439 379 T N 0.103 114.699 114.554 0.070 0.000 2.684 379 T HA -0.145 4.703 4.350 0.829 0.000 0.267 379 T C 1.251 175.907 174.700 -0.072 0.000 1.036 379 T CA 1.580 63.698 62.100 0.029 0.000 1.148 379 T CB -0.444 68.484 68.868 0.101 0.000 0.863 379 T HN 0.241 nan 8.240 nan 0.000 0.436 380 F N 1.465 121.341 119.950 -0.124 0.000 2.146 380 F HA -0.046 4.978 4.527 0.829 0.000 0.298 380 F C 2.804 178.464 175.800 -0.234 0.000 1.096 380 F CA 0.799 58.688 58.000 -0.183 0.000 1.275 380 F CB -0.429 38.449 39.000 -0.203 0.000 1.008 380 F HN 0.019 nan 8.300 nan 0.000 0.480 381 Q N 0.359 120.059 119.800 -0.167 0.000 2.096 381 Q HA -0.199 4.639 4.340 0.829 0.000 0.204 381 Q C 1.928 177.833 176.000 -0.159 0.000 0.982 381 Q CA 1.353 57.025 55.803 -0.218 0.000 0.850 381 Q CB -0.829 27.746 28.738 -0.272 0.000 0.901 381 Q HN 0.414 nan 8.270 nan 0.000 0.422 382 N N 0.006 118.630 118.700 -0.127 0.000 2.223 382 N HA -0.104 5.133 4.740 0.829 0.000 0.185 382 N C 1.609 177.029 175.510 -0.150 0.000 1.016 382 N CA 1.377 54.361 53.050 -0.110 0.000 0.863 382 N CB -0.511 37.932 38.487 -0.073 0.000 0.983 382 N HN 0.341 nan 8.380 nan 0.000 0.429 383 G N 0.144 108.826 108.800 -0.196 0.000 3.026 383 G HA2 -0.084 4.374 3.960 0.829 0.000 0.208 383 G HA3 -0.084 4.374 3.960 0.829 0.000 0.208 383 G C 0.042 174.733 174.900 -0.347 0.000 1.169 383 G CA -0.233 44.724 45.100 -0.238 0.000 0.788 383 G HN 0.070 nan 8.290 nan 0.000 0.533 384 R N -1.201 119.077 120.500 -0.370 0.000 3.654 384 R HA -0.141 4.696 4.340 0.829 0.000 0.302 384 R C -0.393 175.644 176.300 -0.439 0.000 1.166 384 R CA 0.592 56.355 56.100 -0.562 0.000 0.810 384 R CB -2.989 26.615 30.300 -1.161 0.000 1.323 384 R HN 0.505 nan 8.270 nan 0.000 0.478 385 I N 0.702 121.165 120.570 -0.178 0.000 2.447 385 I HA 0.218 4.886 4.170 0.829 0.000 0.287 385 I C 0.227 176.343 176.117 -0.001 0.000 1.023 385 I CA -0.969 60.333 61.300 0.003 0.000 1.083 385 I CB 2.069 40.167 38.000 0.163 0.000 1.245 385 I HN -0.116 nan 8.210 nan 0.000 0.434 386 N N 4.497 123.206 118.700 0.015 0.000 2.472 386 N HA 0.458 5.695 4.740 0.829 0.000 0.277 386 N C -0.447 175.106 175.510 0.073 0.000 1.081 386 N CA 0.021 53.083 53.050 0.019 0.000 0.973 386 N CB 0.989 39.513 38.487 0.062 0.000 1.105 386 N HN 0.746 nan 8.380 nan 0.000 0.470 387 T N -0.069 114.537 114.554 0.087 0.000 2.831 387 T HA 0.432 5.280 4.350 0.829 0.000 0.287 387 T C -0.520 174.341 174.700 0.268 0.000 1.070 387 T CA -0.926 61.243 62.100 0.114 0.000 1.010 387 T CB 0.985 69.820 68.868 -0.055 0.000 1.264 387 T HN 0.402 nan 8.240 nan 0.000 0.532 388 Q N 1.312 121.255 119.800 0.238 0.000 2.271 388 Q HA 0.355 5.193 4.340 0.829 0.000 0.258 388 Q C -0.515 175.676 176.000 0.319 0.000 0.936 388 Q CA -0.896 55.081 55.803 0.290 0.000 0.909 388 Q CB 1.329 30.272 28.738 0.341 0.000 1.253 388 Q HN 0.581 nan 8.270 nan 0.000 0.440 389 N N 0.999 119.837 118.700 0.229 0.000 2.497 389 N HA 0.017 5.255 4.740 0.829 0.000 0.268 389 N C 0.885 176.584 175.510 0.315 0.000 1.171 389 N CA 0.321 53.474 53.050 0.172 0.000 0.948 389 N CB 1.355 39.746 38.487 -0.160 0.000 1.069 389 N HN 0.804 nan 8.380 nan 0.000 0.460 390 G N 2.498 111.454 108.800 0.259 0.000 2.462 390 G HA2 -0.184 4.273 3.960 0.829 0.000 0.220 390 G HA3 -0.184 4.273 3.960 0.829 0.000 0.220 390 G C 1.479 176.611 174.900 0.387 0.000 1.121 390 G CA 0.719 46.046 45.100 0.379 0.000 0.758 390 G HN 0.499 nan 8.290 nan 0.000 0.559 391 V N 1.483 121.520 119.914 0.206 0.000 2.392 391 V HA -0.137 4.481 4.120 0.829 0.000 0.249 391 V C 3.071 179.204 176.094 0.065 0.000 1.059 391 V CA 1.966 64.333 62.300 0.113 0.000 1.051 391 V CB -0.951 30.899 31.823 0.044 0.000 0.658 391 V HN 0.445 nan 8.190 nan 0.000 0.455 392 G N -1.093 107.732 108.800 0.041 0.000 2.471 392 G HA2 -0.193 4.265 3.960 0.829 0.000 0.219 392 G HA3 -0.193 4.265 3.960 0.829 0.000 0.219 392 G C 1.193 175.915 174.900 -0.297 0.000 1.125 392 G CA 0.349 45.355 45.100 -0.157 0.000 0.775 392 G HN 0.538 nan 8.290 nan 0.000 0.548 393 F N 0.428 120.268 119.950 -0.184 0.000 2.797 393 F HA 0.247 5.271 4.527 0.827 0.000 0.302 393 F C 1.133 176.599 175.800 -0.557 0.000 1.130 393 F CA 0.199 57.969 58.000 -0.382 0.000 1.387 393 F CB 0.020 38.863 39.000 -0.261 0.000 1.107 393 F HN 0.198 nan 8.300 nan 0.000 0.577 394 E N -0.560 119.535 120.200 -0.176 0.000 2.513 394 E HA -0.195 4.653 4.350 0.829 0.000 0.257 394 E C 0.172 176.763 176.600 -0.014 0.000 1.098 394 E CA 0.175 56.512 56.400 -0.106 0.000 0.752 394 E CB -1.574 28.032 29.700 -0.155 0.000 1.324 394 E HN 0.376 nan 8.360 nan 0.000 0.403 395 A N 0.815 123.685 122.820 0.085 0.000 2.284 395 A HA 0.746 5.563 4.320 0.829 0.000 0.317 395 A C 0.531 178.196 177.584 0.135 0.000 1.120 395 A CA 0.104 52.199 52.037 0.096 0.000 0.900 395 A CB 1.138 20.213 19.000 0.125 0.000 1.319 395 A HN 0.353 nan 8.150 nan 0.000 0.494 396 S N -0.448 115.368 115.700 0.194 0.000 2.600 396 S HA 0.217 5.184 4.470 0.829 0.000 0.265 396 S C 1.239 175.951 174.600 0.187 0.000 1.325 396 S CA 0.346 58.660 58.200 0.191 0.000 1.002 396 S CB 0.742 64.064 63.200 0.203 0.000 0.921 396 S HN 1.782 nan 8.310 nan 0.000 0.554 397 S N 1.154 116.924 115.700 0.117 0.000 2.500 397 S HA -0.099 4.869 4.470 0.829 0.000 0.239 397 S C 1.488 176.125 174.600 0.061 0.000 0.989 397 S CA 0.523 58.779 58.200 0.092 0.000 0.951 397 S CB -0.580 62.665 63.200 0.076 0.000 0.759 397 S HN 0.784 nan 8.310 nan 0.000 0.523 398 R N -0.480 120.030 120.500 0.017 0.000 2.316 398 R HA 0.162 5.000 4.340 0.829 0.000 0.202 398 R C -0.445 175.647 176.300 -0.347 0.000 1.029 398 R CA 0.459 56.474 56.100 -0.142 0.000 1.018 398 R CB -0.124 30.039 30.300 -0.228 0.000 0.888 398 R HN 0.507 nan 8.270 nan 0.000 0.471 399 Y N -0.294 119.860 120.300 -0.244 0.000 2.446 399 Y HA 0.393 5.441 4.550 0.829 0.000 0.338 399 Y C 0.214 175.840 175.900 -0.457 0.000 1.055 399 Y CA -1.178 56.589 58.100 -0.556 0.000 1.101 399 Y CB 1.879 39.704 38.460 -1.059 0.000 1.221 399 Y HN -0.281 nan 8.280 nan 0.000 0.460 400 V N 0.124 119.809 119.914 -0.381 0.000 3.007 400 V HA 0.670 5.288 4.120 0.829 0.000 0.311 400 V C -1.059 174.924 176.094 -0.185 0.000 1.120 400 V CA -1.349 60.799 62.300 -0.253 0.000 0.980 400 V CB 2.104 33.679 31.823 -0.413 0.000 1.033 400 V HN 0.822 nan 8.190 nan 0.000 0.429 401 R N 2.329 122.843 120.500 0.024 0.000 2.393 401 R HA 0.742 5.580 4.340 0.829 0.000 0.310 401 R C -1.442 174.902 176.300 0.073 0.000 0.968 401 R CA -0.746 55.421 56.100 0.111 0.000 0.867 401 R CB 1.432 31.715 30.300 -0.028 0.000 1.124 401 R HN 0.887 nan 8.270 nan 0.000 0.450 402 L N 2.651 123.950 121.223 0.128 0.000 2.313 402 L HA 0.325 5.163 4.340 0.829 0.000 0.283 402 L C 0.236 177.294 176.870 0.314 0.000 1.013 402 L CA -0.682 54.251 54.840 0.155 0.000 0.816 402 L CB 1.839 43.956 42.059 0.097 0.000 1.236 402 L HN 0.558 nan 8.230 nan 0.000 0.419 403 S N 3.213 119.104 115.700 0.319 0.000 2.505 403 S HA 0.367 5.335 4.470 0.829 0.000 0.276 403 S C 0.692 175.406 174.600 0.189 0.000 1.274 403 S CA -0.529 57.862 58.200 0.319 0.000 1.053 403 S CB 0.378 63.764 63.200 0.310 0.000 0.919 403 S HN 0.586 nan 8.310 nan 0.000 0.490 404 L N 5.842 127.098 121.223 0.054 0.000 2.700 404 L HA 0.321 5.158 4.340 0.829 0.000 0.234 404 L C 0.967 177.748 176.870 -0.149 0.000 1.156 404 L CA 0.085 54.931 54.840 0.010 0.000 0.946 404 L CB -0.278 41.772 42.059 -0.014 0.000 1.216 404 L HN 0.759 nan 8.230 nan 0.000 0.493 405 I N -4.488 116.028 120.570 -0.089 0.000 3.936 405 I HA 0.256 4.924 4.170 0.829 0.000 0.330 405 I C 0.751 176.991 176.117 0.205 0.000 1.509 405 I CA -0.388 60.856 61.300 -0.093 0.000 1.126 405 I CB 0.047 38.056 38.000 0.015 0.000 1.115 405 I HN -0.001 nan 8.210 nan 0.000 0.424 406 K N 1.660 122.165 120.400 0.175 0.000 2.731 406 K HA 0.329 5.146 4.320 0.829 0.000 0.284 406 K C 0.655 177.388 176.600 0.221 0.000 1.027 406 K CA 0.009 56.424 56.287 0.214 0.000 1.040 406 K CB 0.253 32.871 32.500 0.198 0.000 1.334 406 K HN 0.276 nan 8.250 nan 0.000 0.498 407 T N -1.371 113.304 114.554 0.202 0.000 2.802 407 T HA -0.057 4.791 4.350 0.829 0.000 0.305 407 T C 1.180 175.999 174.700 0.199 0.000 1.053 407 T CA -0.336 61.876 62.100 0.186 0.000 1.058 407 T CB 1.076 70.040 68.868 0.161 0.000 0.988 407 T HN 0.498 nan 8.240 nan 0.000 0.539 408 Q N 0.594 120.497 119.800 0.171 0.000 2.135 408 Q HA -0.169 4.669 4.340 0.829 0.000 0.204 408 Q C 1.662 177.797 176.000 0.224 0.000 0.981 408 Q CA 2.201 58.118 55.803 0.189 0.000 0.856 408 Q CB -0.684 28.130 28.738 0.127 0.000 0.902 408 Q HN 0.803 nan 8.270 nan 0.000 0.425 409 D N 0.282 120.801 120.400 0.199 0.000 2.104 409 D HA -0.165 4.973 4.640 0.829 0.000 0.194 409 D C 1.337 177.770 176.300 0.221 0.000 0.994 409 D CA 1.449 55.589 54.000 0.232 0.000 0.830 409 D CB -0.277 40.690 40.800 0.279 0.000 0.959 409 D HN 0.409 nan 8.370 nan 0.000 0.452 410 D N -0.359 120.175 120.400 0.224 0.000 2.144 410 D HA -0.146 4.991 4.640 0.829 0.000 0.199 410 D C 1.930 178.361 176.300 0.218 0.000 0.984 410 D CA 0.442 54.568 54.000 0.211 0.000 0.834 410 D CB -0.288 40.640 40.800 0.213 0.000 0.955 410 D HN 0.188 nan 8.370 nan 0.000 0.465 411 F N 2.220 122.228 119.950 0.098 0.000 2.146 411 F HA -0.153 4.869 4.527 0.826 0.000 0.298 411 F C 1.786 177.627 175.800 0.069 0.000 1.096 411 F CA 1.219 59.264 58.000 0.075 0.000 1.275 411 F CB -0.061 38.969 39.000 0.050 0.000 1.008 411 F HN -0.225 nan 8.300 nan 0.000 0.480 412 D N 0.046 120.472 120.400 0.044 0.000 2.117 412 D HA -0.195 4.943 4.640 0.829 0.000 0.197 412 D C 2.219 178.468 176.300 -0.084 0.000 0.987 412 D CA 1.472 55.439 54.000 -0.055 0.000 0.829 412 D CB -0.530 40.304 40.800 0.056 0.000 0.961 412 D HN 0.458 nan 8.370 nan 0.000 0.460 413 Q N -0.092 119.695 119.800 -0.022 0.000 2.084 413 Q HA -0.130 4.708 4.340 0.829 0.000 0.202 413 Q C 2.235 178.251 176.000 0.026 0.000 0.978 413 Q CA 0.665 56.449 55.803 -0.032 0.000 0.844 413 Q CB -0.177 28.591 28.738 0.049 0.000 0.898 413 Q HN 0.189 nan 8.270 nan 0.000 0.426 414 L N 0.130 121.367 121.223 0.024 0.000 2.012 414 L HA -0.204 4.634 4.340 0.829 0.000 0.210 414 L C 2.071 178.896 176.870 -0.075 0.000 1.073 414 L CA 1.821 56.677 54.840 0.027 0.000 0.748 414 L CB -0.367 41.687 42.059 -0.009 0.000 0.891 414 L HN 0.240 nan 8.230 nan 0.000 0.431 415 M N -1.720 117.727 119.600 -0.255 0.000 2.175 415 M HA -0.205 4.773 4.480 0.829 0.000 0.264 415 M C 2.353 178.571 176.300 -0.136 0.000 1.063 415 M CA 1.594 56.730 55.300 -0.273 0.000 1.119 415 M CB -1.332 31.001 32.600 -0.446 0.000 1.377 415 M HN 0.429 nan 8.290 nan 0.000 0.415 416 Y N 0.363 120.518 120.300 -0.242 0.000 2.070 416 Y HA -0.307 4.741 4.550 0.831 0.000 0.280 416 Y C 2.190 177.958 175.900 -0.219 0.000 1.148 416 Y CA 2.013 59.950 58.100 -0.272 0.000 1.125 416 Y CB -0.821 37.392 38.460 -0.412 0.000 0.975 416 Y HN 0.169 nan 8.280 nan 0.000 0.492 417 Y N -1.394 118.883 120.300 -0.039 0.000 2.314 417 Y HA -0.196 4.851 4.550 0.827 0.000 0.293 417 Y C 2.283 178.070 175.900 -0.189 0.000 1.129 417 Y CA 0.548 58.566 58.100 -0.137 0.000 1.201 417 Y CB -0.287 38.164 38.460 -0.015 0.000 0.999 417 Y HN 0.228 nan 8.280 nan 0.000 0.541 418 L N 1.017 122.229 121.223 -0.018 0.000 2.131 418 L HA -0.184 4.654 4.340 0.829 0.000 0.210 418 L C 2.286 179.093 176.870 -0.106 0.000 1.092 418 L CA 1.708 56.487 54.840 -0.102 0.000 0.759 418 L CB -0.655 41.347 42.059 -0.095 0.000 0.903 418 L HN 0.074 nan 8.230 nan 0.000 0.435 419 K N -0.645 119.677 120.400 -0.129 0.000 2.009 419 K HA -0.212 4.606 4.320 0.829 0.000 0.210 419 K C 1.750 178.278 176.600 -0.119 0.000 1.049 419 K CA 1.860 58.072 56.287 -0.125 0.000 0.929 419 K CB -0.179 32.221 32.500 -0.166 0.000 0.714 419 K HN 0.336 nan 8.250 nan 0.000 0.440 420 D N 0.525 120.826 120.400 -0.165 0.000 2.133 420 D HA -0.210 4.928 4.640 0.829 0.000 0.195 420 D C 1.955 178.211 176.300 -0.072 0.000 0.997 420 D CA 1.613 55.538 54.000 -0.124 0.000 0.840 420 D CB -0.125 40.595 40.800 -0.132 0.000 0.947 420 D HN 0.366 nan 8.370 nan 0.000 0.452 421 M N -0.084 119.474 119.600 -0.071 0.000 2.156 421 M HA -0.096 4.881 4.480 0.829 0.000 0.264 421 M C 2.409 178.715 176.300 0.010 0.000 1.067 421 M CA 0.616 55.892 55.300 -0.041 0.000 1.131 421 M CB -0.050 32.500 32.600 -0.082 0.000 1.368 421 M HN -0.148 nan 8.290 nan 0.000 0.416 422 V N 0.660 120.603 119.914 0.049 0.000 2.343 422 V HA -0.237 4.381 4.120 0.829 0.000 0.247 422 V C 2.159 178.238 176.094 -0.024 0.000 1.051 422 V CA 1.523 63.852 62.300 0.047 0.000 1.036 422 V CB -0.631 31.225 31.823 0.056 0.000 0.654 422 V HN 0.376 nan 8.190 nan 0.000 0.451 423 K N 0.470 120.861 120.400 -0.015 0.000 2.487 423 K HA 0.257 5.075 4.320 0.829 0.000 0.192 423 K C 0.902 177.520 176.600 0.030 0.000 1.027 423 K CA 0.449 56.736 56.287 0.001 0.000 1.054 423 K CB -0.571 31.919 32.500 -0.015 0.000 0.824 423 K HN 0.451 nan 8.250 nan 0.000 0.510 424 A N 2.416 125.257 122.820 0.035 0.000 2.561 424 A HA 0.154 4.971 4.320 0.829 0.000 0.234 424 A C 0.222 177.915 177.584 0.182 0.000 1.055 424 A CA 0.519 52.611 52.037 0.092 0.000 0.756 424 A CB 0.082 19.140 19.000 0.095 0.000 0.986 424 A HN 0.292 nan 8.150 nan 0.000 0.505 425 K N 0.000 120.463 120.400 0.105 0.000 2.780 425 K HA 0.000 4.818 4.320 0.829 0.000 0.191 425 K CA 0.000 56.313 56.287 0.043 0.000 0.838 425 K CB 0.000 32.512 32.500 0.019 0.000 1.064 425 K HN 0.000 nan 8.250 nan 0.000 0.543