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 3inr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YINKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTIAD PQTFEEQALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV DERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFIYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT DNQPMPVFTV SVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.667 176.600 0.112 0.000 0.988 2 K CA 0.000 56.327 56.287 0.067 0.000 0.838 2 K CB 0.000 32.544 32.500 0.074 0.000 1.064 3 S N 3.368 119.121 115.700 0.088 0.000 2.503 3 S HA 0.144 4.649 4.470 0.059 0.000 0.317 3 S C -0.288 174.466 174.600 0.258 0.000 1.162 3 S CA -0.312 57.967 58.200 0.130 0.000 1.124 3 S CB -0.159 63.077 63.200 0.060 0.000 1.207 3 S HN 0.252 nan 8.310 nan 0.000 0.538 4 K N 3.861 124.560 120.400 0.498 0.000 2.202 4 K HA 0.220 4.576 4.320 0.059 0.000 0.264 4 K C -0.059 176.711 176.600 0.284 0.000 1.010 4 K CA -0.235 56.249 56.287 0.329 0.000 0.940 4 K CB 0.640 33.297 32.500 0.261 0.000 0.983 4 K HN 0.551 nan 8.250 nan 0.000 0.475 5 K N 2.483 123.025 120.400 0.236 0.000 2.234 5 K HA 0.339 4.695 4.320 0.059 0.000 0.277 5 K C -0.306 176.523 176.600 0.381 0.000 1.038 5 K CA -0.456 55.995 56.287 0.274 0.000 0.888 5 K CB 0.739 33.344 32.500 0.176 0.000 1.091 5 K HN 0.302 nan 8.250 nan 0.000 0.467 6 I N 4.539 125.331 120.570 0.369 0.000 2.418 6 I HA 0.231 4.437 4.170 0.059 0.000 0.287 6 I C -0.603 175.557 176.117 0.072 0.000 1.008 6 I CA -1.034 60.397 61.300 0.218 0.000 1.104 6 I CB 1.188 39.277 38.000 0.148 0.000 1.264 6 I HN 0.442 nan 8.210 nan 0.000 0.438 7 L N 7.993 129.045 121.223 -0.286 0.000 2.289 7 L HA 0.572 4.947 4.340 0.059 0.000 0.285 7 L C -0.567 176.167 176.870 -0.226 0.000 1.049 7 L CA 0.066 54.566 54.840 -0.565 0.000 0.804 7 L CB 0.772 42.145 42.059 -1.143 0.000 1.195 7 L HN 0.335 nan 8.230 nan 0.000 0.428 8 I N 6.191 126.649 120.570 -0.187 0.000 2.418 8 I HA 0.273 4.478 4.170 0.059 0.000 0.287 8 I C -0.773 175.222 176.117 -0.203 0.000 1.008 8 I CA -0.865 60.362 61.300 -0.122 0.000 1.104 8 I CB 1.895 39.840 38.000 -0.091 0.000 1.264 8 I HN 0.211 nan 8.210 nan 0.000 0.438 9 V N 5.532 125.294 119.914 -0.253 0.000 2.339 9 V HA 0.706 4.861 4.120 0.059 0.000 0.261 9 V C 0.570 176.455 176.094 -0.348 0.000 1.058 9 V CA -0.139 61.953 62.300 -0.345 0.000 0.897 9 V CB 0.364 31.836 31.823 -0.585 0.000 1.052 9 V HN 1.079 nan 8.190 nan 0.000 0.480 10 G N 4.077 112.722 108.800 -0.258 0.000 3.014 10 G HA2 0.333 4.329 3.960 0.059 0.000 0.683 10 G HA3 0.333 4.329 3.960 0.059 0.000 0.683 10 G C -0.265 174.534 174.900 -0.170 0.000 1.271 10 G CA -0.308 44.659 45.100 -0.223 0.000 0.843 10 G HN 1.253 nan 8.290 nan 0.000 0.612 11 A N 1.257 123.987 122.820 -0.151 0.000 2.827 11 A HA 0.779 5.134 4.320 0.059 0.000 0.300 11 A C 1.327 178.827 177.584 -0.140 0.000 1.237 11 A CA 1.114 53.076 52.037 -0.126 0.000 0.964 11 A CB -0.206 18.734 19.000 -0.100 0.000 1.143 11 A HN 2.060 nan 8.150 nan 0.000 0.554 12 G N -1.435 107.277 108.800 -0.147 0.000 2.510 12 G HA2 0.414 4.410 3.960 0.059 0.000 0.280 12 G HA3 0.414 4.410 3.960 0.059 0.000 0.280 12 G C 0.569 175.373 174.900 -0.161 0.000 1.386 12 G CA -0.535 44.459 45.100 -0.176 0.000 1.047 12 G HN 0.191 nan 8.290 nan 0.000 0.527 13 F N -0.262 119.665 119.950 -0.038 0.000 2.120 13 F HA -0.155 4.407 4.527 0.058 0.000 0.300 13 F C 3.222 178.987 175.800 -0.058 0.000 1.095 13 F CA 1.834 59.818 58.000 -0.026 0.000 1.249 13 F CB 0.000 38.998 39.000 -0.004 0.000 0.995 13 F HN 0.279 nan 8.300 nan 0.000 0.480 14 S N -0.196 115.568 115.700 0.106 0.000 2.353 14 S HA -0.167 4.339 4.470 0.059 0.000 0.222 14 S C 2.383 176.951 174.600 -0.054 0.000 1.035 14 S CA 1.327 59.536 58.200 0.016 0.000 1.025 14 S CB -1.070 62.125 63.200 -0.008 0.000 0.902 14 S HN 0.524 nan 8.310 nan 0.000 0.440 15 G N 1.095 109.849 108.800 -0.076 0.000 2.404 15 G HA2 -0.037 3.958 3.960 0.059 0.000 0.215 15 G HA3 -0.037 3.958 3.960 0.059 0.000 0.215 15 G C 1.592 176.430 174.900 -0.103 0.000 1.174 15 G CA 0.944 45.976 45.100 -0.115 0.000 0.780 15 G HN 0.576 nan 8.290 nan 0.000 0.537 16 A N 0.063 122.840 122.820 -0.070 0.000 1.877 16 A HA 0.054 4.410 4.320 0.059 0.000 0.216 16 A C 2.627 180.200 177.584 -0.019 0.000 1.186 16 A CA 1.990 53.997 52.037 -0.051 0.000 0.620 16 A CB -0.748 18.214 19.000 -0.063 0.000 0.822 16 A HN 0.264 nan 8.150 nan 0.000 0.443 17 V N 0.060 119.985 119.914 0.019 0.000 2.307 17 V HA -0.252 3.903 4.120 0.059 0.000 0.245 17 V C 2.442 178.478 176.094 -0.097 0.000 1.045 17 V CA 2.003 64.305 62.300 0.003 0.000 1.024 17 V CB -0.673 31.133 31.823 -0.028 0.000 0.651 17 V HN 0.562 nan 8.190 nan 0.000 0.449 18 I N 0.700 121.164 120.570 -0.177 0.000 2.163 18 I HA -0.205 4.001 4.170 0.059 0.000 0.243 18 I C 2.615 178.571 176.117 -0.269 0.000 1.085 18 I CA 1.863 62.975 61.300 -0.314 0.000 1.347 18 I CB -0.936 36.748 38.000 -0.527 0.000 1.044 18 I HN 0.418 nan 8.210 nan 0.000 0.408 19 G N 0.359 109.036 108.800 -0.205 0.000 2.442 19 G HA2 -0.323 3.673 3.960 0.059 0.000 0.219 19 G HA3 -0.323 3.673 3.960 0.059 0.000 0.219 19 G C 1.726 176.566 174.900 -0.099 0.000 1.141 19 G CA 0.825 45.845 45.100 -0.134 0.000 0.763 19 G HN 0.184 nan 8.290 nan 0.000 0.554 20 R N 0.208 120.667 120.500 -0.070 0.000 2.092 20 R HA 0.010 4.385 4.340 0.059 0.000 0.231 20 R C 2.675 178.946 176.300 -0.048 0.000 1.119 20 R CA 1.249 57.321 56.100 -0.048 0.000 0.970 20 R CB -0.496 29.832 30.300 0.046 0.000 0.864 20 R HN 0.270 nan 8.270 nan 0.000 0.440 21 Q N 0.180 119.962 119.800 -0.030 0.000 2.124 21 Q HA -0.086 4.290 4.340 0.059 0.000 0.202 21 Q C 2.173 178.173 176.000 0.000 0.000 0.977 21 Q CA 1.445 57.243 55.803 -0.009 0.000 0.850 21 Q CB -0.170 28.550 28.738 -0.031 0.000 0.901 21 Q HN 0.403 nan 8.270 nan 0.000 0.429 22 L N -0.181 121.035 121.223 -0.012 0.000 2.179 22 L HA -0.003 4.373 4.340 0.059 0.000 0.208 22 L C 2.477 179.407 176.870 0.100 0.000 1.096 22 L CA 0.679 55.588 54.840 0.115 0.000 0.779 22 L CB -0.711 41.391 42.059 0.072 0.000 0.922 22 L HN 0.063 nan 8.230 nan 0.000 0.443 23 A N 0.473 123.244 122.820 -0.081 0.000 1.892 23 A HA -0.261 4.094 4.320 0.059 0.000 0.218 23 A C 2.142 179.546 177.584 -0.300 0.000 1.188 23 A CA 1.907 53.787 52.037 -0.262 0.000 0.631 23 A CB -0.528 18.111 19.000 -0.602 0.000 0.822 23 A HN 0.451 nan 8.150 nan 0.000 0.447 24 E N -0.737 119.304 120.200 -0.264 0.000 2.333 24 E HA -0.102 4.284 4.350 0.059 0.000 0.198 24 E C 0.784 177.396 176.600 0.019 0.000 1.007 24 E CA 0.663 57.035 56.400 -0.046 0.000 0.845 24 E CB 0.081 29.789 29.700 0.014 0.000 0.766 24 E HN 0.326 nan 8.360 nan 0.000 0.507 25 K N -0.634 119.766 120.400 0.001 0.000 2.440 25 K HA 0.137 4.493 4.320 0.059 0.000 0.206 25 K C 0.717 177.177 176.600 -0.235 0.000 1.025 25 K CA 0.472 56.733 56.287 -0.044 0.000 1.135 25 K CB 1.310 33.842 32.500 0.054 0.000 0.856 25 K HN 0.213 nan 8.250 nan 0.000 0.502 26 G N 1.731 110.445 108.800 -0.143 0.000 2.176 26 G HA2 -0.215 3.781 3.960 0.059 0.000 0.253 26 G HA3 -0.215 3.781 3.960 0.059 0.000 0.253 26 G C 0.004 174.794 174.900 -0.183 0.000 0.979 26 G CA -0.084 44.926 45.100 -0.151 0.000 0.641 26 G HN 0.425 nan 8.290 nan 0.000 0.530 27 H N 0.559 119.675 119.070 0.077 0.000 2.562 27 H HA 0.379 4.971 4.556 0.060 0.000 0.352 27 H C 0.544 175.930 175.328 0.096 0.000 1.125 27 H CA 0.139 56.248 56.048 0.101 0.000 1.379 27 H CB 0.610 30.454 29.762 0.138 0.000 1.464 27 H HN 0.405 nan 8.280 nan 0.000 0.563 28 Q N 1.711 121.657 119.800 0.243 0.000 2.361 28 Q HA 0.296 4.672 4.340 0.059 0.000 0.250 28 Q C -0.596 175.531 176.000 0.213 0.000 1.023 28 Q CA -0.449 55.466 55.803 0.187 0.000 0.915 28 Q CB 1.034 29.866 28.738 0.155 0.000 1.238 28 Q HN 0.270 nan 8.270 nan 0.000 0.451 29 V N 3.094 123.114 119.914 0.178 0.000 2.370 29 V HA 0.177 4.333 4.120 0.059 0.000 0.279 29 V C -0.311 175.912 176.094 0.216 0.000 1.029 29 V CA -0.641 61.758 62.300 0.165 0.000 0.870 29 V CB 1.022 32.896 31.823 0.086 0.000 0.984 29 V HN 0.737 nan 8.190 nan 0.000 0.451 30 H N 5.588 124.712 119.070 0.090 0.000 2.504 30 H HA 0.587 5.179 4.556 0.060 0.000 0.322 30 H C -1.073 174.242 175.328 -0.021 0.000 1.055 30 H CA -0.809 55.280 56.048 0.068 0.000 1.231 30 H CB 1.216 31.080 29.762 0.170 0.000 1.417 30 H HN 0.551 nan 8.280 nan 0.000 0.472 31 I N 7.970 128.495 120.570 -0.075 0.000 2.382 31 I HA 0.210 4.416 4.170 0.059 0.000 0.286 31 I C -0.058 175.914 176.117 -0.242 0.000 1.002 31 I CA -0.639 60.566 61.300 -0.158 0.000 1.135 31 I CB 1.331 39.289 38.000 -0.071 0.000 1.288 31 I HN 0.466 nan 8.210 nan 0.000 0.448 32 I N 2.596 122.996 120.570 -0.284 0.000 2.648 32 I HA 0.687 4.892 4.170 0.059 0.000 0.304 32 I C -1.001 175.017 176.117 -0.166 0.000 1.009 32 I CA -0.493 60.669 61.300 -0.230 0.000 1.114 32 I CB 2.237 40.089 38.000 -0.248 0.000 1.293 32 I HN 0.396 nan 8.210 nan 0.000 0.449 33 D N 3.198 123.517 120.400 -0.135 0.000 2.964 33 D HA 0.110 4.785 4.640 0.059 0.000 0.234 33 D C 0.042 176.263 176.300 -0.132 0.000 1.223 33 D CA -0.366 53.547 54.000 -0.146 0.000 0.889 33 D CB 2.374 43.082 40.800 -0.154 0.000 1.609 33 D HN 0.881 nan 8.370 nan 0.000 0.523 34 Q N 1.870 121.590 119.800 -0.133 0.000 2.436 34 Q HA 0.042 4.418 4.340 0.059 0.000 0.209 34 Q C 0.232 176.142 176.000 -0.150 0.000 0.965 34 Q CA 0.466 56.201 55.803 -0.114 0.000 0.910 34 Q CB 0.414 29.097 28.738 -0.090 0.000 0.980 34 Q HN 0.157 nan 8.270 nan 0.000 0.491 35 R N 1.770 122.139 120.500 -0.219 0.000 2.577 35 R HA 0.038 4.414 4.340 0.059 0.000 0.269 35 R C 0.264 176.378 176.300 -0.310 0.000 1.084 35 R CA 0.169 56.074 56.100 -0.326 0.000 1.163 35 R CB 0.480 30.462 30.300 -0.531 0.000 1.100 35 R HN 0.270 nan 8.270 nan 0.000 0.547 36 D N 0.268 120.463 120.400 -0.341 0.000 2.324 36 D HA -0.039 4.636 4.640 0.059 0.000 0.235 36 D C -0.365 175.833 176.300 -0.170 0.000 1.095 36 D CA 0.277 54.155 54.000 -0.204 0.000 0.871 36 D CB -0.195 40.536 40.800 -0.114 0.000 0.906 36 D HN 0.591 nan 8.370 nan 0.000 0.522 37 H N -1.611 117.360 119.070 -0.165 0.000 3.016 37 H HA 0.512 5.104 4.556 0.059 0.000 0.362 37 H C 0.276 175.510 175.328 -0.155 0.000 1.233 37 H CA -1.344 54.602 56.048 -0.170 0.000 1.124 37 H CB 0.451 30.020 29.762 -0.322 0.000 1.850 37 H HN -0.047 nan 8.280 nan 0.000 0.549 38 I N -1.284 119.365 120.570 0.131 0.000 3.418 38 I HA 0.613 4.819 4.170 0.059 0.000 0.279 38 I C 1.203 177.415 176.117 0.158 0.000 1.143 38 I CA 0.059 61.402 61.300 0.072 0.000 0.983 38 I CB 0.312 38.335 38.000 0.039 0.000 1.558 38 I HN 1.059 nan 8.210 nan 0.000 0.766 39 G N 0.142 108.953 108.800 0.018 0.000 2.259 39 G HA2 0.021 4.016 3.960 0.059 0.000 0.217 39 G HA3 0.021 4.016 3.960 0.059 0.000 0.217 39 G C 0.965 175.821 174.900 -0.074 0.000 1.001 39 G CA 0.155 45.245 45.100 -0.017 0.000 0.627 39 G HN 2.140 nan 8.290 nan 0.000 0.501 40 G N 0.622 109.393 108.800 -0.049 0.000 2.582 40 G HA2 -0.409 3.586 3.960 0.059 0.000 0.288 40 G HA3 -0.409 3.586 3.960 0.059 0.000 0.288 40 G C 0.778 175.609 174.900 -0.115 0.000 1.247 40 G CA 0.885 45.912 45.100 -0.121 0.000 0.972 40 G HN 1.190 nan 8.290 nan 0.000 0.557 41 N N 0.571 119.181 118.700 -0.149 0.000 2.550 41 N HA -0.010 4.765 4.740 0.059 0.000 0.186 41 N C 1.903 177.374 175.510 -0.065 0.000 1.110 41 N CA 1.097 54.089 53.050 -0.096 0.000 0.912 41 N CB -0.147 38.356 38.487 0.026 0.000 0.968 41 N HN 0.382 nan 8.380 nan 0.000 0.448 42 S N -0.360 115.216 115.700 -0.205 0.000 2.593 42 S HA -0.008 4.498 4.470 0.059 0.000 0.217 42 S C 0.220 174.710 174.600 -0.185 0.000 0.966 42 S CA -0.406 57.493 58.200 -0.502 0.000 0.914 42 S CB -0.181 62.812 63.200 -0.345 0.000 0.776 42 S HN 0.360 nan 8.310 nan 0.000 0.523 43 Y N 4.516 124.764 120.300 -0.087 0.000 2.717 43 Y HA 0.173 4.758 4.550 0.059 0.000 0.330 43 Y C -0.163 175.680 175.900 -0.095 0.000 1.217 43 Y CA -0.531 57.531 58.100 -0.063 0.000 1.506 43 Y CB 0.126 38.573 38.460 -0.022 0.000 1.268 43 Y HN 0.210 nan 8.280 nan 0.000 0.561 44 D N 3.852 123.840 120.400 -0.686 0.000 2.527 44 D HA 0.790 5.466 4.640 0.059 0.000 0.233 44 D C -1.528 174.197 176.300 -0.958 0.000 1.063 44 D CA -0.768 52.833 54.000 -0.665 0.000 0.880 44 D CB 1.745 42.293 40.800 -0.420 0.000 1.457 44 D HN 0.700 nan 8.370 nan 0.000 0.475 45 A N 0.443 122.875 122.820 -0.646 0.000 2.612 45 A HA 0.689 5.044 4.320 0.059 0.000 0.293 45 A C -0.996 176.421 177.584 -0.279 0.000 1.075 45 A CA -1.024 50.730 52.037 -0.471 0.000 0.680 45 A CB 1.315 20.072 19.000 -0.405 0.000 1.279 45 A HN 0.450 nan 8.150 nan 0.000 0.411 46 R N 0.497 120.885 120.500 -0.187 0.000 2.410 46 R HA 0.362 4.738 4.340 0.059 0.000 0.288 46 R C -0.857 175.375 176.300 -0.114 0.000 1.051 46 R CA -0.383 55.630 56.100 -0.145 0.000 1.021 46 R CB 0.965 31.205 30.300 -0.100 0.000 1.032 46 R HN 0.820 nan 8.270 nan 0.000 0.481 47 D N 0.512 120.839 120.400 -0.123 0.000 2.350 47 D HA 0.028 4.704 4.640 0.059 0.000 0.249 47 D C 0.451 176.708 176.300 -0.072 0.000 1.119 47 D CA 0.212 54.154 54.000 -0.097 0.000 0.886 47 D CB 1.216 41.943 40.800 -0.122 0.000 1.195 47 D HN 0.295 nan 8.370 nan 0.000 0.437 48 S N 2.740 118.411 115.700 -0.048 0.000 2.365 48 S HA -0.254 4.252 4.470 0.059 0.000 0.221 48 S C 1.612 176.194 174.600 -0.030 0.000 1.037 48 S CA 1.370 59.552 58.200 -0.031 0.000 1.060 48 S CB -0.374 62.814 63.200 -0.021 0.000 0.974 48 S HN 0.765 nan 8.310 nan 0.000 0.427 49 E N 0.123 120.302 120.200 -0.035 0.000 2.031 49 E HA -0.176 4.210 4.350 0.059 0.000 0.193 49 E C 2.095 178.678 176.600 -0.028 0.000 0.994 49 E CA 1.752 58.134 56.400 -0.030 0.000 0.800 49 E CB -0.124 29.554 29.700 -0.036 0.000 0.752 49 E HN 0.692 nan 8.360 nan 0.000 0.447 50 T N -2.554 111.970 114.554 -0.051 0.000 3.037 50 T HA 0.035 4.421 4.350 0.059 0.000 0.251 50 T C 1.031 175.711 174.700 -0.034 0.000 1.079 50 T CA 0.525 62.596 62.100 -0.048 0.000 1.067 50 T CB -0.039 68.766 68.868 -0.106 0.000 0.948 50 T HN 0.390 nan 8.240 nan 0.000 0.496 51 N N 0.256 118.922 118.700 -0.057 0.000 2.778 51 N HA -0.165 4.611 4.740 0.059 0.000 0.249 51 N C -0.635 174.726 175.510 -0.248 0.000 1.069 51 N CA 0.341 53.366 53.050 -0.040 0.000 0.831 51 N CB -1.382 37.174 38.487 0.116 0.000 1.142 51 N HN 0.377 nan 8.380 nan 0.000 0.573 52 V N 2.102 121.752 119.914 -0.439 0.000 2.572 52 V HA 0.050 4.206 4.120 0.059 0.000 0.291 52 V C 1.014 176.925 176.094 -0.305 0.000 1.039 52 V CA 0.223 62.173 62.300 -0.582 0.000 1.055 52 V CB 1.098 32.656 31.823 -0.441 0.000 0.969 52 V HN 0.244 nan 8.190 nan 0.000 0.482 53 M N 7.323 126.769 119.600 -0.257 0.000 2.251 53 M HA 0.244 4.759 4.480 0.059 0.000 0.346 53 M C -0.631 175.537 176.300 -0.220 0.000 1.499 53 M CA 0.617 55.785 55.300 -0.221 0.000 1.128 53 M CB 0.433 32.924 32.600 -0.181 0.000 1.809 53 M HN 0.397 nan 8.290 nan 0.000 0.464 54 V N 6.472 126.230 119.914 -0.260 0.000 2.394 54 V HA 0.271 4.427 4.120 0.059 0.000 0.282 54 V C -0.025 175.883 176.094 -0.309 0.000 1.031 54 V CA -0.764 61.419 62.300 -0.194 0.000 0.881 54 V CB 1.116 32.787 31.823 -0.253 0.000 0.982 54 V HN 0.626 nan 8.190 nan 0.000 0.451 55 H N 4.492 123.677 119.070 0.191 0.000 2.969 55 H HA 0.173 4.765 4.556 0.059 0.000 0.269 55 H C 0.922 176.142 175.328 -0.180 0.000 1.223 55 H CA -0.172 55.877 56.048 0.002 0.000 1.400 55 H CB 1.304 31.041 29.762 -0.043 0.000 1.500 55 H HN 0.455 nan 8.280 nan 0.000 0.486 56 V N 3.034 122.775 119.914 -0.289 0.000 2.427 56 V HA -0.236 3.920 4.120 0.059 0.000 0.248 56 V C 0.866 176.445 176.094 -0.858 0.000 1.051 56 V CA 1.632 63.564 62.300 -0.613 0.000 1.048 56 V CB -0.446 31.039 31.823 -0.563 0.000 0.666 56 V HN 0.679 nan 8.190 nan 0.000 0.456 57 Y N 0.159 120.393 120.300 -0.111 0.000 2.658 57 Y HA 0.598 5.184 4.550 0.060 0.000 0.276 57 Y C 0.947 176.846 175.900 -0.000 0.000 1.167 57 Y CA 0.268 58.391 58.100 0.038 0.000 1.230 57 Y CB 0.565 39.204 38.460 0.298 0.000 1.144 57 Y HN 0.264 nan 8.280 nan 0.000 0.529 58 G N 0.018 108.728 108.800 -0.150 0.000 2.528 58 G HA2 -0.075 3.920 3.960 0.059 0.000 0.681 58 G HA3 -0.075 3.920 3.960 0.059 0.000 0.681 58 G C -3.169 171.747 174.900 0.027 0.000 1.340 58 G CA -1.683 43.378 45.100 -0.066 0.000 0.855 58 G HN -0.202 nan 8.290 nan 0.000 0.649 59 P HA 0.082 nan 4.420 nan 0.000 0.259 59 P C -0.329 176.686 177.300 -0.475 0.000 1.155 59 P CA 0.863 63.569 63.100 -0.657 0.000 0.759 59 P CB 0.075 31.538 31.700 -0.396 0.000 0.753 60 H N 3.228 121.869 119.070 -0.715 0.000 2.866 60 H HA 0.311 4.902 4.556 0.059 0.000 0.287 60 H C -0.244 174.891 175.328 -0.321 0.000 1.106 60 H CA -0.408 55.388 56.048 -0.421 0.000 1.396 60 H CB 0.183 29.663 29.762 -0.470 0.000 1.469 60 H HN 0.189 nan 8.280 nan 0.000 0.500 61 I N 3.528 124.005 120.570 -0.157 0.000 2.304 61 I HA 0.084 4.290 4.170 0.059 0.000 0.291 61 I C 0.233 176.300 176.117 -0.083 0.000 1.018 61 I CA -0.652 60.660 61.300 0.019 0.000 1.260 61 I CB -0.293 37.878 38.000 0.286 0.000 1.390 61 I HN 0.451 nan 8.210 nan 0.000 0.475 62 F N 7.572 127.551 119.950 0.048 0.000 2.504 62 F HA 0.229 4.793 4.527 0.062 0.000 0.369 62 F C 0.233 175.971 175.800 -0.102 0.000 1.082 62 F CA 0.366 58.342 58.000 -0.040 0.000 1.216 62 F CB 0.120 39.265 39.000 0.242 0.000 1.108 62 F HN 0.598 nan 8.300 nan 0.000 0.554 63 H N 1.530 120.356 119.070 -0.407 0.000 3.026 63 H HA 0.566 5.157 4.556 0.058 0.000 0.352 63 H C -1.005 174.026 175.328 -0.495 0.000 1.090 63 H CA -1.114 54.696 56.048 -0.397 0.000 1.268 63 H CB 1.399 30.648 29.762 -0.854 0.000 1.816 63 H HN 0.455 nan 8.280 nan 0.000 0.518 64 T N 0.886 115.485 114.554 0.074 0.000 2.889 64 T HA 0.214 4.600 4.350 0.059 0.000 0.315 64 T C -0.660 174.286 174.700 0.411 0.000 1.291 64 T CA -0.615 61.625 62.100 0.234 0.000 1.028 64 T CB 1.495 70.549 68.868 0.311 0.000 1.235 64 T HN 0.734 nan 8.240 nan 0.000 0.491 65 D N 1.676 122.307 120.400 0.384 0.000 2.369 65 D HA 0.102 4.778 4.640 0.059 0.000 0.211 65 D C 0.151 176.649 176.300 0.331 0.000 1.077 65 D CA 0.054 54.244 54.000 0.317 0.000 0.842 65 D CB 0.371 41.276 40.800 0.176 0.000 0.947 65 D HN 0.339 nan 8.370 nan 0.000 0.509 66 N N 1.724 120.603 118.700 0.299 0.000 2.500 66 N HA -0.020 4.756 4.740 0.059 0.000 0.236 66 N C 0.847 176.465 175.510 0.180 0.000 1.022 66 N CA 0.060 53.237 53.050 0.212 0.000 0.935 66 N CB 1.260 39.844 38.487 0.162 0.000 1.147 66 N HN 0.001 nan 8.380 nan 0.000 0.512 67 E N 1.849 122.144 120.200 0.158 0.000 2.150 67 E HA -0.123 4.263 4.350 0.059 0.000 0.193 67 E C 0.752 177.381 176.600 0.048 0.000 0.985 67 E CA 1.279 57.692 56.400 0.021 0.000 0.814 67 E CB 0.370 30.144 29.700 0.123 0.000 0.752 67 E HN 0.584 nan 8.360 nan 0.000 0.466 68 T N 0.190 114.792 114.554 0.081 0.000 2.652 68 T HA -0.172 4.214 4.350 0.059 0.000 0.267 68 T C 1.908 176.665 174.700 0.094 0.000 1.039 68 T CA 1.512 63.658 62.100 0.075 0.000 1.153 68 T CB -0.347 68.559 68.868 0.063 0.000 0.863 68 T HN 0.031 nan 8.240 nan 0.000 0.428 69 V N 0.580 120.559 119.914 0.109 0.000 2.343 69 V HA -0.140 4.016 4.120 0.059 0.000 0.247 69 V C 2.067 178.264 176.094 0.173 0.000 1.051 69 V CA 1.348 63.730 62.300 0.137 0.000 1.036 69 V CB -0.707 31.212 31.823 0.160 0.000 0.654 69 V HN 0.665 nan 8.190 nan 0.000 0.451 70 W N 1.210 122.465 121.300 -0.075 0.000 2.338 70 W HA -0.213 4.482 4.660 0.058 0.000 0.304 70 W C 2.277 178.671 176.519 -0.208 0.000 1.212 70 W CA 1.908 59.115 57.345 -0.230 0.000 1.264 70 W CB -0.295 28.799 29.460 -0.608 0.000 1.142 70 W HN 0.351 nan 8.180 nan 0.000 0.512 71 N N 0.019 118.641 118.700 -0.129 0.000 2.142 71 N HA -0.227 4.548 4.740 0.059 0.000 0.186 71 N C 1.476 176.900 175.510 -0.144 0.000 1.023 71 N CA 1.678 54.623 53.050 -0.174 0.000 0.852 71 N CB -1.356 37.105 38.487 -0.045 0.000 0.998 71 N HN 0.279 nan 8.380 nan 0.000 0.424 72 Y N 2.318 122.535 120.300 -0.138 0.000 2.128 72 Y HA -0.183 4.403 4.550 0.060 0.000 0.284 72 Y C 2.247 178.101 175.900 -0.077 0.000 1.154 72 Y CA 1.728 59.788 58.100 -0.066 0.000 1.149 72 Y CB -0.321 38.136 38.460 -0.005 0.000 0.976 72 Y HN 0.112 nan 8.280 nan 0.000 0.505 73 I N -2.255 118.271 120.570 -0.074 0.000 2.761 73 I HA -0.144 4.061 4.170 0.059 0.000 0.261 73 I C 1.617 177.503 176.117 -0.385 0.000 1.198 73 I CA 1.327 62.505 61.300 -0.203 0.000 1.482 73 I CB -0.543 37.213 38.000 -0.406 0.000 1.100 73 I HN 0.136 nan 8.210 nan 0.000 0.445 74 N N 2.092 120.481 118.700 -0.518 0.000 2.459 74 N HA -0.084 4.692 4.740 0.059 0.000 0.181 74 N C 1.419 176.694 175.510 -0.393 0.000 1.046 74 N CA 0.863 53.604 53.050 -0.516 0.000 0.904 74 N CB 0.001 38.128 38.487 -0.601 0.000 0.964 74 N HN 0.516 nan 8.380 nan 0.000 0.444 75 K N -0.369 119.771 120.400 -0.434 0.000 2.432 75 K HA 0.040 4.396 4.320 0.059 0.000 0.196 75 K C 0.663 176.830 176.600 -0.721 0.000 1.038 75 K CA 0.690 56.641 56.287 -0.560 0.000 0.986 75 K CB 0.232 32.316 32.500 -0.693 0.000 0.782 75 K HN 0.277 nan 8.250 nan 0.000 0.485 76 H N -1.700 117.193 119.070 -0.295 0.000 3.078 76 H HA 0.437 5.029 4.556 0.060 0.000 0.263 76 H C -0.430 174.783 175.328 -0.192 0.000 1.177 76 H CA 0.172 56.085 56.048 -0.225 0.000 1.128 76 H CB 1.230 30.860 29.762 -0.220 0.000 1.623 76 H HN 0.085 nan 8.280 nan 0.000 0.592 77 A N 0.603 123.327 122.820 -0.159 0.000 2.586 77 A HA 0.301 4.657 4.320 0.059 0.000 0.291 77 A C -1.276 176.162 177.584 -0.243 0.000 1.062 77 A CA -0.767 51.161 52.037 -0.182 0.000 0.666 77 A CB 1.606 20.490 19.000 -0.194 0.000 1.281 77 A HN 0.137 nan 8.150 nan 0.000 0.421 78 E N 1.652 121.713 120.200 -0.232 0.000 2.001 78 E HA 0.382 4.767 4.350 0.059 0.000 0.279 78 E C -0.632 175.794 176.600 -0.289 0.000 1.045 78 E CA -0.583 55.667 56.400 -0.251 0.000 0.833 78 E CB 0.304 29.866 29.700 -0.229 0.000 1.077 78 E HN 0.518 nan 8.360 nan 0.000 0.397 79 M N 4.734 124.155 119.600 -0.298 0.000 2.194 79 M HA 0.177 4.693 4.480 0.059 0.000 0.347 79 M C -0.289 175.951 176.300 -0.099 0.000 1.439 79 M CA 0.179 55.338 55.300 -0.234 0.000 1.131 79 M CB 0.372 32.737 32.600 -0.391 0.000 1.733 79 M HN 0.476 nan 8.290 nan 0.000 0.467 80 M N 6.115 125.631 119.600 -0.140 0.000 2.314 80 M HA 0.433 4.949 4.480 0.059 0.000 0.342 80 M C -2.006 174.406 176.300 0.186 0.000 1.171 80 M CA -2.464 52.765 55.300 -0.118 0.000 1.098 80 M CB 0.480 32.746 32.600 -0.557 0.000 1.559 80 M HN 0.267 nan 8.290 nan 0.000 0.459 81 P HA 0.172 nan 4.420 nan 0.000 0.271 81 P C -1.553 176.002 177.300 0.426 0.000 1.216 81 P CA 0.190 63.467 63.100 0.295 0.000 0.776 81 P CB 0.452 32.276 31.700 0.206 0.000 0.881 82 Y N 1.895 122.372 120.300 0.295 0.000 2.376 82 Y HA 0.377 4.963 4.550 0.059 0.000 0.321 82 Y C -1.946 174.131 175.900 0.294 0.000 1.189 82 Y CA -0.770 57.527 58.100 0.329 0.000 1.069 82 Y CB 1.345 40.051 38.460 0.411 0.000 1.292 82 Y HN 0.127 nan 8.280 nan 0.000 0.430 83 V N 6.616 126.212 119.914 -0.530 0.000 2.407 83 V HA 0.293 4.448 4.120 0.059 0.000 0.291 83 V C -0.267 175.577 176.094 -0.418 0.000 1.018 83 V CA -0.964 61.193 62.300 -0.239 0.000 0.842 83 V CB 1.554 33.330 31.823 -0.079 0.000 0.996 83 V HN 0.849 nan 8.190 nan 0.000 0.426 84 N N 4.980 123.676 118.700 -0.008 0.000 2.452 84 N HA 0.249 5.024 4.740 0.059 0.000 0.266 84 N C -0.447 175.087 175.510 0.040 0.000 1.175 84 N CA -0.319 52.825 53.050 0.156 0.000 0.945 84 N CB 0.509 39.284 38.487 0.480 0.000 1.063 84 N HN 0.578 nan 8.380 nan 0.000 0.472 85 R N 3.172 123.667 120.500 -0.008 0.000 2.472 85 R HA 0.270 4.645 4.340 0.059 0.000 0.294 85 R C -0.893 175.385 176.300 -0.037 0.000 1.243 85 R CA -0.637 55.447 56.100 -0.025 0.000 1.023 85 R CB 1.534 31.797 30.300 -0.062 0.000 1.157 85 R HN 0.248 nan 8.270 nan 0.000 0.530 86 V N 3.694 123.590 119.914 -0.029 0.000 2.649 86 V HA 0.239 4.395 4.120 0.059 0.000 0.292 86 V C 0.371 176.432 176.094 -0.054 0.000 1.055 86 V CA -0.342 61.914 62.300 -0.074 0.000 1.023 86 V CB 1.241 32.956 31.823 -0.180 0.000 0.992 86 V HN 0.443 nan 8.190 nan 0.000 0.480 87 K N 2.611 122.969 120.400 -0.069 0.000 2.185 87 K HA 0.889 5.245 4.320 0.059 0.000 0.240 87 K C -0.459 176.106 176.600 -0.058 0.000 0.983 87 K CA -0.599 55.655 56.287 -0.056 0.000 0.873 87 K CB 2.132 34.583 32.500 -0.082 0.000 1.118 87 K HN 0.770 nan 8.250 nan 0.000 0.441 88 A N 0.738 123.557 122.820 -0.002 0.000 2.398 88 A HA 0.543 4.898 4.320 0.059 0.000 0.301 88 A C -0.902 176.712 177.584 0.050 0.000 1.041 88 A CA -0.578 51.462 52.037 0.006 0.000 0.711 88 A CB 1.134 20.195 19.000 0.101 0.000 1.240 88 A HN 0.471 nan 8.150 nan 0.000 0.420 89 T N 1.602 116.051 114.554 -0.175 0.000 2.749 89 T HA 0.600 4.986 4.350 0.059 0.000 0.287 89 T C -0.790 173.907 174.700 -0.005 0.000 0.970 89 T CA -0.249 61.766 62.100 -0.142 0.000 0.980 89 T CB 0.903 69.533 68.868 -0.396 0.000 0.924 89 T HN 1.167 nan 8.240 nan 0.000 0.456 90 V N 4.417 124.413 119.914 0.136 0.000 3.098 90 V HA 0.354 4.510 4.120 0.059 0.000 0.294 90 V C -1.125 175.052 176.094 0.138 0.000 1.351 90 V CA -0.881 61.468 62.300 0.082 0.000 0.999 90 V CB 2.068 33.839 31.823 -0.087 0.000 1.104 90 V HN 0.913 nan 8.190 nan 0.000 0.438 91 N N 3.510 122.245 118.700 0.058 0.000 2.735 91 N HA -0.179 4.597 4.740 0.059 0.000 0.248 91 N C 0.897 176.440 175.510 0.055 0.000 1.083 91 N CA 2.147 55.230 53.050 0.055 0.000 0.703 91 N CB -1.274 37.253 38.487 0.066 0.000 1.005 91 N HN 2.027 nan 8.380 nan 0.000 0.550 92 G N -1.217 107.608 108.800 0.040 0.000 2.160 92 G HA2 -0.328 3.668 3.960 0.059 0.000 0.251 92 G HA3 -0.328 3.668 3.960 0.059 0.000 0.251 92 G C -0.149 174.734 174.900 -0.028 0.000 1.008 92 G CA 0.891 45.996 45.100 0.009 0.000 0.724 92 G HN 0.602 nan 8.290 nan 0.000 0.514 93 Q N -1.728 118.052 119.800 -0.033 0.000 2.501 93 Q HA 0.663 5.039 4.340 0.059 0.000 0.288 93 Q C -0.992 174.839 176.000 -0.282 0.000 1.051 93 Q CA -0.992 54.682 55.803 -0.215 0.000 0.788 93 Q CB 2.989 31.505 28.738 -0.370 0.000 1.469 93 Q HN 0.207 nan 8.270 nan 0.000 0.416 94 V N 1.805 121.455 119.914 -0.440 0.000 2.448 94 V HA 0.559 4.714 4.120 0.059 0.000 0.295 94 V C -1.121 174.727 176.094 -0.409 0.000 1.025 94 V CA -0.435 61.694 62.300 -0.286 0.000 0.859 94 V CB 0.834 32.552 31.823 -0.176 0.000 0.988 94 V HN 0.538 nan 8.190 nan 0.000 0.431 95 F N 1.432 121.422 119.950 0.067 0.000 2.579 95 F HA 0.570 5.133 4.527 0.060 0.000 0.324 95 F C 0.631 176.430 175.800 -0.003 0.000 1.058 95 F CA -0.729 57.326 58.000 0.092 0.000 0.944 95 F CB 2.048 41.158 39.000 0.183 0.000 1.245 95 F HN 0.393 nan 8.300 nan 0.000 0.477 96 S N 2.315 118.151 115.700 0.227 0.000 2.499 96 S HA 0.655 5.161 4.470 0.059 0.000 0.275 96 S C -0.772 173.809 174.600 -0.033 0.000 1.257 96 S CA -0.416 57.825 58.200 0.067 0.000 1.050 96 S CB -0.074 63.183 63.200 0.095 0.000 0.937 96 S HN 0.525 nan 8.310 nan 0.000 0.490 97 L N 5.733 126.919 121.223 -0.062 0.000 2.303 97 L HA 0.635 5.011 4.340 0.059 0.000 0.266 97 L C -1.960 174.882 176.870 -0.046 0.000 1.011 97 L CA -2.741 52.031 54.840 -0.114 0.000 0.818 97 L CB 2.156 44.170 42.059 -0.074 0.000 1.326 97 L HN 0.510 nan 8.230 nan 0.000 0.435 98 P HA 0.080 nan 4.420 nan 0.000 0.273 98 P C -0.306 176.838 177.300 -0.260 0.000 1.250 98 P CA -0.283 62.659 63.100 -0.264 0.000 0.793 98 P CB 0.599 32.027 31.700 -0.452 0.000 1.011 99 I N 1.580 121.982 120.570 -0.280 0.000 2.978 99 I HA -0.179 4.027 4.170 0.059 0.000 0.293 99 I C 1.147 177.094 176.117 -0.284 0.000 1.218 99 I CA 1.053 62.167 61.300 -0.310 0.000 1.393 99 I CB -1.123 36.718 38.000 -0.264 0.000 1.394 99 I HN 0.496 nan 8.210 nan 0.000 0.541 100 N N 4.522 123.091 118.700 -0.219 0.000 3.038 100 N HA 0.344 5.120 4.740 0.059 0.000 0.307 100 N C 0.399 175.816 175.510 -0.155 0.000 1.441 100 N CA -0.967 51.959 53.050 -0.206 0.000 0.772 100 N CB 0.437 38.849 38.487 -0.125 0.000 1.651 100 N HN 0.196 nan 8.380 nan 0.000 0.593 101 L N -0.148 120.941 121.223 -0.224 0.000 2.081 101 L HA -0.182 4.193 4.340 0.059 0.000 0.212 101 L C 2.064 178.902 176.870 -0.054 0.000 1.080 101 L CA 1.929 56.594 54.840 -0.290 0.000 0.754 101 L CB -1.219 40.363 42.059 -0.795 0.000 0.893 101 L HN 0.804 nan 8.230 nan 0.000 0.433 102 H N -1.210 117.940 119.070 0.134 0.000 2.357 102 H HA -0.100 4.492 4.556 0.059 0.000 0.301 102 H C 1.778 177.232 175.328 0.211 0.000 1.082 102 H CA 1.846 58.098 56.048 0.341 0.000 1.342 102 H CB 0.204 30.169 29.762 0.338 0.000 1.389 102 H HN 0.379 nan 8.280 nan 0.000 0.511 103 T N 1.275 115.946 114.554 0.194 0.000 2.720 103 T HA -0.117 4.268 4.350 0.059 0.000 0.268 103 T C 2.354 177.116 174.700 0.103 0.000 1.037 103 T CA 1.466 63.642 62.100 0.127 0.000 1.144 103 T CB -0.234 68.551 68.868 -0.139 0.000 0.864 103 T HN 0.258 nan 8.240 nan 0.000 0.444 104 I N 1.423 122.041 120.570 0.081 0.000 2.252 104 I HA -0.160 4.046 4.170 0.059 0.000 0.245 104 I C 2.490 178.779 176.117 0.287 0.000 1.102 104 I CA 0.939 62.370 61.300 0.218 0.000 1.385 104 I CB -0.313 37.819 38.000 0.220 0.000 1.064 104 I HN 0.159 nan 8.210 nan 0.000 0.414 105 N N 0.324 119.124 118.700 0.166 0.000 2.244 105 N HA -0.215 4.560 4.740 0.059 0.000 0.183 105 N C 1.782 177.351 175.510 0.099 0.000 1.016 105 N CA 1.062 54.196 53.050 0.139 0.000 0.866 105 N CB -0.220 38.328 38.487 0.102 0.000 0.980 105 N HN 0.467 nan 8.380 nan 0.000 0.430 106 Q N -0.554 119.272 119.800 0.044 0.000 2.083 106 Q HA -0.082 4.294 4.340 0.059 0.000 0.198 106 Q C 1.867 178.038 176.000 0.284 0.000 0.969 106 Q CA 0.917 56.786 55.803 0.111 0.000 0.838 106 Q CB -0.114 28.700 28.738 0.126 0.000 0.900 106 Q HN 0.274 nan 8.270 nan 0.000 0.436 107 F N -0.201 119.851 119.950 0.171 0.000 2.113 107 F HA -0.118 4.446 4.527 0.061 0.000 0.297 107 F C 1.051 176.727 175.800 -0.206 0.000 1.103 107 F CA 1.376 59.359 58.000 -0.028 0.000 1.248 107 F CB -0.023 38.737 39.000 -0.399 0.000 0.999 107 F HN 0.051 nan 8.300 nan 0.000 0.475 108 F N 0.312 120.404 119.950 0.236 0.000 2.732 108 F HA 0.204 4.767 4.527 0.059 0.000 0.303 108 F C 1.027 176.858 175.800 0.052 0.000 1.110 108 F CA 0.197 58.259 58.000 0.102 0.000 1.355 108 F CB -0.522 38.582 39.000 0.173 0.000 1.081 108 F HN -0.239 nan 8.300 nan 0.000 0.565 109 S N 1.223 117.022 115.700 0.164 0.000 3.484 109 S HA -0.185 4.321 4.470 0.059 0.000 0.384 109 S C -0.152 174.518 174.600 0.118 0.000 0.932 109 S CA 0.434 58.698 58.200 0.105 0.000 1.293 109 S CB -1.291 61.946 63.200 0.061 0.000 0.919 109 S HN 0.329 nan 8.310 nan 0.000 0.540 110 K N 0.354 120.837 120.400 0.138 0.000 2.378 110 K HA 0.660 5.015 4.320 0.059 0.000 0.244 110 K C 0.629 177.289 176.600 0.100 0.000 1.039 110 K CA -0.589 55.769 56.287 0.118 0.000 0.863 110 K CB 1.502 34.090 32.500 0.147 0.000 1.326 110 K HN 0.322 nan 8.250 nan 0.000 0.460 111 T N -2.475 112.132 114.554 0.088 0.000 3.374 111 T HA 0.214 4.600 4.350 0.059 0.000 0.267 111 T C 0.436 175.194 174.700 0.096 0.000 0.996 111 T CA -0.583 61.574 62.100 0.095 0.000 0.977 111 T CB -1.131 67.781 68.868 0.074 0.000 1.149 111 T HN 0.395 nan 8.240 nan 0.000 0.517 112 C N 3.459 122.817 119.300 0.097 0.000 2.634 112 C HA 0.492 4.988 4.460 0.059 0.000 0.417 112 C C 1.626 176.663 174.990 0.078 0.000 1.334 112 C CA -0.497 58.566 59.018 0.075 0.000 1.829 112 C CB -0.560 27.225 27.740 0.074 0.000 2.665 112 C HN 0.887 nan 8.230 nan 0.000 0.614 113 S N 2.955 118.686 115.700 0.053 0.000 2.645 113 S HA 0.278 4.783 4.470 0.059 0.000 0.266 113 S C -1.843 172.764 174.600 0.011 0.000 1.258 113 S CA -0.843 57.383 58.200 0.044 0.000 0.990 113 S CB 0.388 63.607 63.200 0.032 0.000 0.967 113 S HN 0.542 nan 8.310 nan 0.000 0.556 114 P HA -0.109 nan 4.420 nan 0.000 0.215 114 P C 0.598 177.863 177.300 -0.058 0.000 1.157 114 P CA 1.431 64.532 63.100 0.002 0.000 0.874 114 P CB -0.060 31.642 31.700 0.004 0.000 0.790 115 D N -1.145 119.213 120.400 -0.070 0.000 2.194 115 D HA -0.090 4.585 4.640 0.059 0.000 0.204 115 D C 1.858 178.089 176.300 -0.116 0.000 0.964 115 D CA 0.894 54.824 54.000 -0.117 0.000 0.846 115 D CB -0.427 40.325 40.800 -0.079 0.000 0.962 115 D HN 0.300 nan 8.370 nan 0.000 0.490 116 E N 0.402 120.564 120.200 -0.063 0.000 2.150 116 E HA -0.051 4.334 4.350 0.059 0.000 0.193 116 E C 1.967 178.537 176.600 -0.049 0.000 0.985 116 E CA 0.817 57.188 56.400 -0.049 0.000 0.814 116 E CB 0.070 29.762 29.700 -0.013 0.000 0.752 116 E HN 0.177 nan 8.360 nan 0.000 0.466 117 A N 1.224 124.030 122.820 -0.024 0.000 1.897 117 A HA -0.123 4.233 4.320 0.059 0.000 0.215 117 A C 1.999 179.547 177.584 -0.061 0.000 1.181 117 A CA 0.884 52.958 52.037 0.061 0.000 0.620 117 A CB -0.237 18.900 19.000 0.228 0.000 0.821 117 A HN 0.039 nan 8.150 nan 0.000 0.443 118 R N -0.373 119.852 120.500 -0.459 0.000 2.112 118 R HA -0.209 4.167 4.340 0.059 0.000 0.242 118 R C 2.443 178.548 176.300 -0.326 0.000 1.137 118 R CA 1.603 57.221 56.100 -0.803 0.000 0.944 118 R CB -0.496 29.341 30.300 -0.772 0.000 0.857 118 R HN 0.518 nan 8.270 nan 0.000 0.435 119 A N 0.757 123.452 122.820 -0.209 0.000 1.930 119 A HA -0.143 4.213 4.320 0.059 0.000 0.217 119 A C 2.088 179.613 177.584 -0.100 0.000 1.175 119 A CA 1.050 53.009 52.037 -0.131 0.000 0.627 119 A CB -0.431 18.509 19.000 -0.100 0.000 0.815 119 A HN 0.284 nan 8.150 nan 0.000 0.443 120 L N -0.324 120.847 121.223 -0.087 0.000 2.027 120 L HA -0.121 4.254 4.340 0.059 0.000 0.206 120 L C 2.100 178.915 176.870 -0.091 0.000 1.074 120 L CA 1.625 56.406 54.840 -0.098 0.000 0.745 120 L CB -0.264 41.736 42.059 -0.097 0.000 0.898 120 L HN 0.300 nan 8.230 nan 0.000 0.433 121 I N 0.217 120.786 120.570 -0.002 0.000 2.252 121 I HA -0.211 3.995 4.170 0.059 0.000 0.245 121 I C 2.764 178.896 176.117 0.025 0.000 1.102 121 I CA 1.377 62.719 61.300 0.069 0.000 1.385 121 I CB -2.025 36.140 38.000 0.274 0.000 1.064 121 I HN 0.362 nan 8.210 nan 0.000 0.414 122 A N 1.102 123.915 122.820 -0.011 0.000 1.927 122 A HA -0.295 4.061 4.320 0.059 0.000 0.220 122 A C 2.266 179.817 177.584 -0.054 0.000 1.185 122 A CA 2.390 54.403 52.037 -0.039 0.000 0.639 122 A CB -0.747 18.211 19.000 -0.070 0.000 0.820 122 A HN 0.519 nan 8.150 nan 0.000 0.451 123 E N 0.280 120.442 120.200 -0.063 0.000 2.110 123 E HA -0.177 4.209 4.350 0.059 0.000 0.193 123 E C 1.770 178.335 176.600 -0.058 0.000 0.988 123 E CA 1.992 58.353 56.400 -0.065 0.000 0.804 123 E CB -0.319 29.338 29.700 -0.073 0.000 0.745 123 E HN 0.624 nan 8.360 nan 0.000 0.458 124 K N 0.073 120.439 120.400 -0.056 0.000 2.296 124 K HA 0.140 4.495 4.320 0.059 0.000 0.200 124 K C 1.060 177.650 176.600 -0.016 0.000 1.048 124 K CA 0.557 56.825 56.287 -0.031 0.000 0.966 124 K CB 0.034 32.516 32.500 -0.029 0.000 0.754 124 K HN 0.195 nan 8.250 nan 0.000 0.466 125 G N 0.944 109.724 108.800 -0.033 0.000 2.572 125 G HA2 0.003 3.998 3.960 0.059 0.000 0.261 125 G HA3 0.003 3.998 3.960 0.059 0.000 0.261 125 G C -1.008 173.830 174.900 -0.104 0.000 1.197 125 G CA -0.321 44.736 45.100 -0.072 0.000 0.870 125 G HN 0.028 nan 8.290 nan 0.000 0.548 126 D N -0.762 119.547 120.400 -0.152 0.000 2.464 126 D HA 0.227 4.903 4.640 0.059 0.000 0.243 126 D C 1.343 177.526 176.300 -0.194 0.000 1.104 126 D CA -0.479 53.436 54.000 -0.142 0.000 0.883 126 D CB 0.791 41.519 40.800 -0.120 0.000 1.050 126 D HN 0.199 nan 8.370 nan 0.000 0.524 127 S N 1.345 116.942 115.700 -0.171 0.000 2.660 127 S HA -0.053 4.453 4.470 0.059 0.000 0.223 127 S C 1.430 175.945 174.600 -0.142 0.000 0.963 127 S CA 0.104 58.192 58.200 -0.185 0.000 0.932 127 S CB 0.033 63.145 63.200 -0.146 0.000 0.775 127 S HN 0.311 nan 8.310 nan 0.000 0.531 128 T N 2.012 116.494 114.554 -0.120 0.000 3.113 128 T HA 0.332 4.718 4.350 0.059 0.000 0.256 128 T C 0.407 175.049 174.700 -0.097 0.000 1.131 128 T CA 0.131 62.176 62.100 -0.092 0.000 1.074 128 T CB -0.364 68.459 68.868 -0.075 0.000 0.944 128 T HN 0.466 nan 8.240 nan 0.000 0.516 129 I N 1.685 122.177 120.570 -0.129 0.000 2.322 129 I HA 0.241 4.447 4.170 0.059 0.000 0.292 129 I C 1.413 177.456 176.117 -0.123 0.000 1.060 129 I CA -0.626 60.599 61.300 -0.125 0.000 1.309 129 I CB 1.229 39.137 38.000 -0.154 0.000 1.415 129 I HN 0.069 nan 8.210 nan 0.000 0.492 130 A N 4.674 127.444 122.820 -0.084 0.000 1.872 130 A HA -0.097 4.259 4.320 0.059 0.000 0.214 130 A C 0.781 178.332 177.584 -0.054 0.000 1.187 130 A CA 1.366 53.363 52.037 -0.066 0.000 0.614 130 A CB -0.049 18.923 19.000 -0.046 0.000 0.826 130 A HN 0.697 nan 8.150 nan 0.000 0.442 131 D N -1.320 119.052 120.400 -0.047 0.000 2.323 131 D HA 0.387 5.062 4.640 0.059 0.000 0.242 131 D C -3.143 173.138 176.300 -0.030 0.000 1.347 131 D CA -1.688 52.296 54.000 -0.026 0.000 0.988 131 D CB 1.000 41.790 40.800 -0.016 0.000 1.314 131 D HN -0.085 nan 8.370 nan 0.000 0.564 132 P HA 0.046 nan 4.420 nan 0.000 0.260 132 P C 0.421 177.705 177.300 -0.027 0.000 1.185 132 P CA 0.059 63.134 63.100 -0.041 0.000 0.763 132 P CB 0.840 32.522 31.700 -0.030 0.000 0.776 133 Q N 0.708 120.492 119.800 -0.027 0.000 2.349 133 Q HA 0.042 4.418 4.340 0.059 0.000 0.209 133 Q C 0.998 176.992 176.000 -0.010 0.000 0.920 133 Q CA 1.064 56.856 55.803 -0.018 0.000 0.901 133 Q CB -0.148 28.582 28.738 -0.015 0.000 1.021 133 Q HN 0.567 nan 8.270 nan 0.000 0.519 134 T N -3.157 111.393 114.554 -0.007 0.000 2.952 134 T HA 0.334 4.720 4.350 0.059 0.000 0.286 134 T C 0.788 175.513 174.700 0.042 0.000 1.024 134 T CA -0.822 61.296 62.100 0.029 0.000 1.029 134 T CB 1.102 69.994 68.868 0.040 0.000 1.094 134 T HN 0.043 nan 8.240 nan 0.000 0.515 135 F N 0.726 120.648 119.950 -0.047 0.000 2.126 135 F HA -0.052 4.509 4.527 0.056 0.000 0.299 135 F C 2.472 178.216 175.800 -0.094 0.000 1.096 135 F CA 2.054 60.032 58.000 -0.037 0.000 1.255 135 F CB -0.045 38.967 39.000 0.020 0.000 0.997 135 F HN 0.905 nan 8.300 nan 0.000 0.479 136 E N 0.252 120.580 120.200 0.213 0.000 2.031 136 E HA -0.257 4.128 4.350 0.059 0.000 0.193 136 E C 2.068 178.506 176.600 -0.270 0.000 0.994 136 E CA 1.779 58.122 56.400 -0.096 0.000 0.800 136 E CB -0.218 29.482 29.700 0.000 0.000 0.752 136 E HN 0.580 nan 8.360 nan 0.000 0.447 137 E N 0.000 120.114 120.200 -0.145 0.000 2.085 137 E HA -0.281 4.104 4.350 0.059 0.000 0.194 137 E C 2.161 178.650 176.600 -0.184 0.000 0.994 137 E CA 1.351 57.659 56.400 -0.153 0.000 0.801 137 E CB -0.097 29.547 29.700 -0.093 0.000 0.743 137 E HN 0.200 nan 8.360 nan 0.000 0.453 138 Q N 0.879 120.573 119.800 -0.177 0.000 2.084 138 Q HA -0.146 4.230 4.340 0.059 0.000 0.202 138 Q C 1.931 177.815 176.000 -0.192 0.000 0.978 138 Q CA 1.868 57.592 55.803 -0.132 0.000 0.844 138 Q CB -0.264 28.350 28.738 -0.207 0.000 0.898 138 Q HN 0.240 nan 8.270 nan 0.000 0.426 139 A N 0.215 122.802 122.820 -0.388 0.000 1.873 139 A HA -0.100 4.256 4.320 0.059 0.000 0.215 139 A C 2.107 179.520 177.584 -0.285 0.000 1.186 139 A CA 1.396 53.188 52.037 -0.409 0.000 0.616 139 A CB -0.807 17.860 19.000 -0.554 0.000 0.823 139 A HN 0.458 nan 8.150 nan 0.000 0.442 140 L N -0.997 120.024 121.223 -0.337 0.000 2.191 140 L HA -0.166 4.210 4.340 0.059 0.000 0.212 140 L C 2.713 179.466 176.870 -0.195 0.000 1.103 140 L CA 1.592 56.301 54.840 -0.219 0.000 0.769 140 L CB -0.386 41.551 42.059 -0.202 0.000 0.908 140 L HN 0.425 nan 8.230 nan 0.000 0.438 141 R N 0.050 120.394 120.500 -0.260 0.000 2.093 141 R HA -0.077 4.299 4.340 0.059 0.000 0.224 141 R C 1.709 177.703 176.300 -0.510 0.000 1.101 141 R CA 1.696 57.535 56.100 -0.435 0.000 0.979 141 R CB -0.256 29.674 30.300 -0.618 0.000 0.877 141 R HN 0.213 nan 8.270 nan 0.000 0.441 142 F N -0.861 119.008 119.950 -0.136 0.000 2.653 142 F HA 0.250 4.811 4.527 0.057 0.000 0.288 142 F C 1.722 177.476 175.800 -0.077 0.000 1.121 142 F CA 0.173 58.109 58.000 -0.106 0.000 1.384 142 F CB 0.388 39.305 39.000 -0.138 0.000 1.115 142 F HN 0.015 nan 8.300 nan 0.000 0.599 143 I N -3.205 117.397 120.570 0.052 0.000 4.323 143 I HA 0.646 4.852 4.170 0.059 0.000 0.328 143 I C 0.798 176.971 176.117 0.094 0.000 1.310 143 I CA 0.314 61.646 61.300 0.054 0.000 1.186 143 I CB 0.371 38.349 38.000 -0.037 0.000 1.130 143 I HN 0.056 nan 8.210 nan 0.000 0.411 144 G N 2.753 111.585 108.800 0.054 0.000 2.699 144 G HA2 -0.252 3.743 3.960 0.059 0.000 0.686 144 G HA3 -0.252 3.743 3.960 0.059 0.000 0.686 144 G C 0.164 175.168 174.900 0.173 0.000 1.301 144 G CA 0.123 45.278 45.100 0.091 0.000 0.816 144 G HN 0.437 nan 8.290 nan 0.000 0.595 145 K N 0.039 120.550 120.400 0.185 0.000 2.057 145 K HA -0.094 4.261 4.320 0.059 0.000 0.207 145 K C 2.195 178.977 176.600 0.303 0.000 1.049 145 K CA 2.248 58.694 56.287 0.264 0.000 0.931 145 K CB -0.151 32.466 32.500 0.195 0.000 0.714 145 K HN 0.658 nan 8.250 nan 0.000 0.440 146 E N 0.510 120.896 120.200 0.310 0.000 2.046 146 E HA -0.141 4.245 4.350 0.059 0.000 0.190 146 E C 2.118 178.829 176.600 0.184 0.000 0.982 146 E CA 1.142 57.753 56.400 0.351 0.000 0.800 146 E CB -0.018 30.044 29.700 0.605 0.000 0.756 146 E HN 0.261 nan 8.360 nan 0.000 0.449 147 L N 0.203 121.499 121.223 0.122 0.000 2.056 147 L HA -0.185 4.191 4.340 0.059 0.000 0.207 147 L C 2.554 179.593 176.870 0.281 0.000 1.078 147 L CA 1.004 55.834 54.840 -0.016 0.000 0.749 147 L CB -0.453 41.660 42.059 0.091 0.000 0.901 147 L HN 0.227 nan 8.230 nan 0.000 0.433 148 Y N 1.412 121.820 120.300 0.180 0.000 2.081 148 Y HA -0.311 4.273 4.550 0.057 0.000 0.280 148 Y C 2.386 178.449 175.900 0.271 0.000 1.163 148 Y CA 1.900 60.151 58.100 0.251 0.000 1.135 148 Y CB -0.380 38.165 38.460 0.141 0.000 0.970 148 Y HN 0.202 nan 8.280 nan 0.000 0.498 149 E N -0.273 119.861 120.200 -0.110 0.000 2.208 149 E HA -0.056 4.329 4.350 0.059 0.000 0.193 149 E C 2.299 178.783 176.600 -0.192 0.000 0.988 149 E CA 0.663 56.900 56.400 -0.271 0.000 0.828 149 E CB -0.207 29.433 29.700 -0.098 0.000 0.763 149 E HN 0.568 nan 8.360 nan 0.000 0.478 150 A N 0.458 123.154 122.820 -0.207 0.000 1.840 150 A HA -0.093 4.263 4.320 0.059 0.000 0.214 150 A C 1.688 178.919 177.584 -0.589 0.000 1.198 150 A CA 1.099 52.853 52.037 -0.471 0.000 0.608 150 A CB -0.463 18.036 19.000 -0.835 0.000 0.839 150 A HN 0.196 nan 8.150 nan 0.000 0.443 151 F N -3.004 116.810 119.950 -0.227 0.000 2.678 151 F HA 0.264 4.826 4.527 0.058 0.000 0.291 151 F C 1.572 177.025 175.800 -0.578 0.000 1.123 151 F CA 0.218 57.932 58.000 -0.476 0.000 1.395 151 F CB 0.268 38.822 39.000 -0.744 0.000 1.121 151 F HN 0.177 nan 8.300 nan 0.000 0.592 152 F N -0.498 119.534 119.950 0.137 0.000 2.537 152 F HA 0.206 4.768 4.527 0.057 0.000 0.277 152 F C 2.159 178.041 175.800 0.137 0.000 1.013 152 F CA 0.062 58.222 58.000 0.267 0.000 1.332 152 F CB -0.540 38.792 39.000 0.553 0.000 1.108 152 F HN -0.376 nan 8.300 nan 0.000 0.679 153 K N 0.835 121.240 120.400 0.008 0.000 2.009 153 K HA -0.108 4.247 4.320 0.059 0.000 0.210 153 K C 2.274 178.844 176.600 -0.050 0.000 1.049 153 K CA 1.812 57.994 56.287 -0.176 0.000 0.929 153 K CB -0.771 31.392 32.500 -0.562 0.000 0.714 153 K HN 0.307 nan 8.250 nan 0.000 0.440 154 G N -0.387 108.386 108.800 -0.046 0.000 2.402 154 G HA2 -0.279 3.717 3.960 0.059 0.000 0.216 154 G HA3 -0.279 3.717 3.960 0.059 0.000 0.216 154 G C 1.420 176.331 174.900 0.017 0.000 1.162 154 G CA 0.787 45.874 45.100 -0.022 0.000 0.777 154 G HN 0.451 nan 8.290 nan 0.000 0.539 155 Y N 1.699 121.964 120.300 -0.059 0.000 2.181 155 Y HA -0.145 4.440 4.550 0.059 0.000 0.288 155 Y C 3.117 178.983 175.900 -0.057 0.000 1.146 155 Y CA 2.255 60.324 58.100 -0.052 0.000 1.164 155 Y CB -0.186 38.246 38.460 -0.047 0.000 0.982 155 Y HN 0.192 nan 8.280 nan 0.000 0.515 156 T N 0.927 115.576 114.554 0.159 0.000 2.821 156 T HA -0.153 4.233 4.350 0.059 0.000 0.267 156 T C 1.942 176.654 174.700 0.021 0.000 1.046 156 T CA 1.729 63.874 62.100 0.075 0.000 1.139 156 T CB -0.371 68.376 68.868 -0.202 0.000 0.871 156 T HN 0.326 nan 8.240 nan 0.000 0.454 157 I N 0.632 121.191 120.570 -0.018 0.000 2.226 157 I HA -0.199 4.007 4.170 0.059 0.000 0.245 157 I C 2.564 178.650 176.117 -0.053 0.000 1.100 157 I CA 1.379 62.674 61.300 -0.009 0.000 1.374 157 I CB -0.256 37.735 38.000 -0.014 0.000 1.057 157 I HN 0.202 nan 8.210 nan 0.000 0.413 158 K N 0.212 120.534 120.400 -0.130 0.000 2.002 158 K HA -0.261 4.095 4.320 0.059 0.000 0.209 158 K C 2.180 178.611 176.600 -0.281 0.000 1.048 158 K CA 1.600 57.773 56.287 -0.191 0.000 0.930 158 K CB -0.213 32.133 32.500 -0.256 0.000 0.714 158 K HN 0.103 nan 8.250 nan 0.000 0.438 159 Q N -0.227 119.289 119.800 -0.473 0.000 2.135 159 Q HA -0.170 4.206 4.340 0.059 0.000 0.204 159 Q C 1.098 176.643 176.000 -0.758 0.000 0.981 159 Q CA 1.885 57.245 55.803 -0.739 0.000 0.856 159 Q CB -0.093 28.057 28.738 -0.980 0.000 0.902 159 Q HN 0.412 nan 8.270 nan 0.000 0.425 160 W N -1.669 119.558 121.300 -0.122 0.000 3.058 160 W HA 0.406 5.107 4.660 0.068 0.000 0.306 160 W C 1.075 177.573 176.519 -0.035 0.000 1.188 160 W CA 0.012 57.314 57.345 -0.071 0.000 1.651 160 W CB 0.433 29.844 29.460 -0.082 0.000 1.051 160 W HN 0.242 nan 8.180 nan 0.000 0.592 161 G N 1.602 110.469 108.800 0.112 0.000 2.198 161 G HA2 -0.307 3.689 3.960 0.059 0.000 0.260 161 G HA3 -0.307 3.689 3.960 0.059 0.000 0.260 161 G C -0.212 174.750 174.900 0.103 0.000 1.025 161 G CA 0.513 45.666 45.100 0.088 0.000 0.769 161 G HN 0.239 nan 8.290 nan 0.000 0.507 162 M N -1.070 118.599 119.600 0.114 0.000 2.578 162 M HA 0.320 4.836 4.480 0.059 0.000 0.276 162 M C -0.598 175.737 176.300 0.058 0.000 1.245 162 M CA -1.018 54.331 55.300 0.080 0.000 0.871 162 M CB 1.701 34.349 32.600 0.079 0.000 1.722 162 M HN -0.003 nan 8.290 nan 0.000 0.473 163 Q N 1.328 121.157 119.800 0.048 0.000 2.364 163 Q HA 0.165 4.541 4.340 0.059 0.000 0.267 163 Q C -1.898 174.131 176.000 0.049 0.000 0.999 163 Q CA -1.258 54.577 55.803 0.053 0.000 0.886 163 Q CB 0.221 28.997 28.738 0.063 0.000 1.243 163 Q HN 0.300 nan 8.270 nan 0.000 0.415 164 P HA -0.130 nan 4.420 nan 0.000 0.225 164 P C 1.044 178.436 177.300 0.153 0.000 1.148 164 P CA 1.236 64.380 63.100 0.074 0.000 0.779 164 P CB 0.197 32.028 31.700 0.218 0.000 0.780 165 S N -0.730 115.048 115.700 0.130 0.000 2.507 165 S HA -0.099 4.406 4.470 0.059 0.000 0.235 165 S C 1.323 175.960 174.600 0.061 0.000 0.988 165 S CA 0.818 59.074 58.200 0.093 0.000 0.944 165 S CB -0.889 62.358 63.200 0.078 0.000 0.762 165 S HN 0.295 nan 8.310 nan 0.000 0.526 166 E N 0.317 120.547 120.200 0.050 0.000 2.501 166 E HA 0.379 4.764 4.350 0.059 0.000 0.201 166 E C -0.413 176.190 176.600 0.005 0.000 1.016 166 E CA -0.181 56.235 56.400 0.027 0.000 0.920 166 E CB 0.344 30.060 29.700 0.026 0.000 1.023 166 E HN 0.475 nan 8.360 nan 0.000 0.474 167 L N 2.056 123.286 121.223 0.011 0.000 2.330 167 L HA 0.452 4.828 4.340 0.059 0.000 0.271 167 L C -2.273 174.610 176.870 0.022 0.000 1.013 167 L CA -2.662 52.155 54.840 -0.038 0.000 0.816 167 L CB 1.377 43.365 42.059 -0.117 0.000 1.287 167 L HN -0.170 nan 8.230 nan 0.000 0.435 168 P HA 0.033 nan 4.420 nan 0.000 0.271 168 P C -0.046 177.275 177.300 0.035 0.000 1.218 168 P CA -0.229 62.866 63.100 -0.008 0.000 0.780 168 P CB 1.158 32.827 31.700 -0.053 0.000 0.901 169 A N 2.841 125.661 122.820 -0.001 0.000 1.972 169 A HA -0.173 4.183 4.320 0.059 0.000 0.219 169 A C 2.288 179.829 177.584 -0.071 0.000 1.169 169 A CA 2.086 54.094 52.037 -0.049 0.000 0.635 169 A CB -1.677 17.291 19.000 -0.053 0.000 0.810 169 A HN 0.667 nan 8.150 nan 0.000 0.446 170 S N 0.451 116.125 115.700 -0.043 0.000 2.387 170 S HA -0.220 4.286 4.470 0.059 0.000 0.230 170 S C 1.811 176.394 174.600 -0.027 0.000 1.035 170 S CA 1.600 59.775 58.200 -0.043 0.000 1.014 170 S CB -0.897 62.283 63.200 -0.033 0.000 0.836 170 S HN 0.513 nan 8.310 nan 0.000 0.466 171 I N 0.430 121.008 120.570 0.013 0.000 2.208 171 I HA -0.136 4.069 4.170 0.059 0.000 0.245 171 I C 2.466 178.637 176.117 0.089 0.000 1.097 171 I CA 1.277 62.638 61.300 0.102 0.000 1.363 171 I CB -0.286 37.844 38.000 0.216 0.000 1.051 171 I HN 0.310 nan 8.210 nan 0.000 0.413 172 L N 0.276 121.438 121.223 -0.102 0.000 2.416 172 L HA 0.015 4.390 4.340 0.059 0.000 0.216 172 L C 2.130 178.850 176.870 -0.251 0.000 1.098 172 L CA 1.300 55.963 54.840 -0.295 0.000 0.840 172 L CB -0.387 41.147 42.059 -0.875 0.000 0.981 172 L HN -0.066 nan 8.230 nan 0.000 0.462 173 K N -0.420 119.859 120.400 -0.202 0.000 2.218 173 K HA -0.158 4.198 4.320 0.059 0.000 0.205 173 K C 2.137 178.638 176.600 -0.165 0.000 1.046 173 K CA 1.390 57.562 56.287 -0.193 0.000 0.933 173 K CB -0.020 32.401 32.500 -0.131 0.000 0.728 173 K HN 0.241 nan 8.250 nan 0.000 0.454 174 R N -0.561 119.876 120.500 -0.105 0.000 2.148 174 R HA 0.000 4.376 4.340 0.059 0.000 0.223 174 R C -0.175 176.060 176.300 -0.107 0.000 1.088 174 R CA 0.318 56.375 56.100 -0.072 0.000 0.985 174 R CB 0.042 30.343 30.300 0.003 0.000 0.880 174 R HN 0.029 nan 8.270 nan 0.000 0.451 175 L N 2.384 123.529 121.223 -0.129 0.000 2.305 175 L HA 0.281 4.656 4.340 0.059 0.000 0.281 175 L C -2.127 174.607 176.870 -0.226 0.000 1.085 175 L CA -2.622 52.123 54.840 -0.159 0.000 0.813 175 L CB 0.655 42.676 42.059 -0.064 0.000 1.157 175 L HN -0.138 nan 8.230 nan 0.000 0.436 176 P HA 0.106 nan 4.420 nan 0.000 0.270 176 P C -0.565 176.560 177.300 -0.292 0.000 1.242 176 P CA -0.238 62.698 63.100 -0.274 0.000 0.768 176 P CB 0.396 31.926 31.700 -0.283 0.000 0.820 177 V N 5.701 125.427 119.914 -0.314 0.000 2.339 177 V HA 0.243 4.398 4.120 0.059 0.000 0.261 177 V C 0.843 176.607 176.094 -0.550 0.000 1.058 177 V CA -0.327 61.727 62.300 -0.411 0.000 0.897 177 V CB -0.278 31.316 31.823 -0.383 0.000 1.052 177 V HN 0.411 nan 8.190 nan 0.000 0.480 178 R N 3.864 124.040 120.500 -0.539 0.000 2.346 178 R HA 0.447 4.823 4.340 0.059 0.000 0.311 178 R C -0.588 175.358 176.300 -0.589 0.000 0.983 178 R CA -0.430 55.403 56.100 -0.445 0.000 0.880 178 R CB 1.426 31.565 30.300 -0.269 0.000 1.100 178 R HN 0.595 nan 8.270 nan 0.000 0.453 179 F N 2.398 122.277 119.950 -0.118 0.000 2.798 179 F HA 0.088 4.651 4.527 0.060 0.000 0.291 179 F C 0.533 176.227 175.800 -0.176 0.000 1.174 179 F CA -0.501 57.420 58.000 -0.132 0.000 1.392 179 F CB -0.150 38.792 39.000 -0.096 0.000 0.966 179 F HN 0.534 nan 8.300 nan 0.000 0.509 180 N N -1.981 116.644 118.700 -0.124 0.000 3.229 180 N HA 0.183 4.958 4.740 0.059 0.000 0.315 180 N C -0.536 174.821 175.510 -0.256 0.000 1.520 180 N CA -0.944 52.000 53.050 -0.177 0.000 0.769 180 N CB 0.254 38.714 38.487 -0.044 0.000 1.766 180 N HN -0.005 nan 8.380 nan 0.000 0.618 181 Y N -1.386 118.927 120.300 0.021 0.000 2.532 181 Y HA 0.226 4.812 4.550 0.060 0.000 0.283 181 Y C 0.047 175.940 175.900 -0.012 0.000 1.181 181 Y CA -0.547 57.566 58.100 0.021 0.000 1.256 181 Y CB 0.160 38.644 38.460 0.040 0.000 1.112 181 Y HN 0.479 nan 8.280 nan 0.000 0.521 182 D N 1.711 122.151 120.400 0.066 0.000 2.343 182 D HA -0.038 4.638 4.640 0.059 0.000 0.255 182 D C 0.186 176.475 176.300 -0.019 0.000 1.187 182 D CA 0.146 54.156 54.000 0.017 0.000 0.875 182 D CB 0.685 41.474 40.800 -0.018 0.000 1.136 182 D HN 0.393 nan 8.370 nan 0.000 0.469 183 D N 1.941 122.331 120.400 -0.016 0.000 2.538 183 D HA -0.030 4.645 4.640 0.059 0.000 0.231 183 D C 0.055 176.329 176.300 -0.043 0.000 1.229 183 D CA -0.620 53.354 54.000 -0.042 0.000 0.828 183 D CB -0.571 40.213 40.800 -0.027 0.000 1.035 183 D HN 0.118 nan 8.370 nan 0.000 0.495 184 N N 0.990 119.668 118.700 -0.036 0.000 2.411 184 N HA -0.138 4.638 4.740 0.059 0.000 0.265 184 N C 0.408 175.878 175.510 -0.067 0.000 1.266 184 N CA -0.064 52.978 53.050 -0.013 0.000 0.889 184 N CB 0.224 38.720 38.487 0.014 0.000 1.069 184 N HN 0.113 nan 8.380 nan 0.000 0.476 185 Y N 4.020 124.177 120.300 -0.239 0.000 2.274 185 Y HA 0.021 4.605 4.550 0.058 0.000 0.290 185 Y C 0.035 175.586 175.900 -0.581 0.000 1.145 185 Y CA 1.353 59.162 58.100 -0.486 0.000 1.203 185 Y CB 0.109 38.125 38.460 -0.739 0.000 0.984 185 Y HN 0.486 nan 8.280 nan 0.000 0.533 186 F N -0.247 119.771 119.950 0.112 0.000 2.443 186 F HA 0.260 4.821 4.527 0.057 0.000 0.335 186 F C 1.077 176.896 175.800 0.031 0.000 1.104 186 F CA -0.929 57.115 58.000 0.074 0.000 1.013 186 F CB 0.858 39.938 39.000 0.134 0.000 1.136 186 F HN -0.203 nan 8.300 nan 0.000 0.470 187 N N 0.405 119.184 118.700 0.131 0.000 2.463 187 N HA -0.050 4.726 4.740 0.059 0.000 0.181 187 N C -0.017 175.478 175.510 -0.026 0.000 1.078 187 N CA 0.335 53.368 53.050 -0.027 0.000 0.902 187 N CB -0.352 38.047 38.487 -0.146 0.000 0.970 187 N HN 0.574 nan 8.380 nan 0.000 0.451 188 H N 0.648 119.743 119.070 0.043 0.000 2.871 188 H HA 0.020 4.611 4.556 0.058 0.000 0.355 188 H C 1.434 176.722 175.328 -0.067 0.000 1.092 188 H CA 0.402 56.458 56.048 0.013 0.000 1.420 188 H CB 1.261 31.064 29.762 0.069 0.000 1.400 188 H HN -0.032 nan 8.280 nan 0.000 0.604 189 K N 1.855 122.215 120.400 -0.065 0.000 2.097 189 K HA -0.033 4.322 4.320 0.059 0.000 0.205 189 K C -0.484 175.746 176.600 -0.616 0.000 1.050 189 K CA 0.963 57.014 56.287 -0.393 0.000 0.938 189 K CB 0.268 32.395 32.500 -0.622 0.000 0.718 189 K HN 0.379 nan 8.250 nan 0.000 0.442 190 F N 0.790 120.613 119.950 -0.212 0.000 2.458 190 F HA 0.409 4.971 4.527 0.059 0.000 0.336 190 F C -0.241 175.358 175.800 -0.336 0.000 1.114 190 F CA -0.732 56.907 58.000 -0.601 0.000 0.987 190 F CB 1.926 40.179 39.000 -1.246 0.000 1.130 190 F HN -0.096 nan 8.300 nan 0.000 0.458 191 Q N 1.956 121.695 119.800 -0.101 0.000 2.295 191 Q HA 0.658 5.033 4.340 0.059 0.000 0.268 191 Q C -0.815 175.425 176.000 0.401 0.000 1.010 191 Q CA -0.608 55.332 55.803 0.228 0.000 0.856 191 Q CB 2.774 31.669 28.738 0.261 0.000 1.349 191 Q HN 0.992 nan 8.270 nan 0.000 0.412 192 G N 1.851 110.998 108.800 0.580 0.000 2.341 192 G HA2 0.486 4.482 3.960 0.059 0.000 0.299 192 G HA3 0.486 4.482 3.960 0.059 0.000 0.299 192 G C -1.797 173.401 174.900 0.496 0.000 1.274 192 G CA -0.614 44.837 45.100 0.586 0.000 0.853 192 G HN 0.328 nan 8.290 nan 0.000 0.493 193 M N 1.268 121.085 119.600 0.362 0.000 2.446 193 M HA 0.420 4.936 4.480 0.059 0.000 0.294 193 M C -2.826 173.483 176.300 0.014 0.000 1.158 193 M CA -2.320 53.105 55.300 0.208 0.000 0.899 193 M CB 1.998 34.792 32.600 0.324 0.000 1.687 193 M HN 0.292 nan 8.290 nan 0.000 0.455 194 P HA 0.189 nan 4.420 nan 0.000 0.281 194 P C 0.271 177.467 177.300 -0.173 0.000 1.252 194 P CA -0.095 62.839 63.100 -0.278 0.000 0.778 194 P CB 1.290 32.735 31.700 -0.425 0.000 0.895 195 K N 2.359 122.575 120.400 -0.305 0.000 2.074 195 K HA -0.153 4.203 4.320 0.059 0.000 0.209 195 K C 0.632 177.267 176.600 0.059 0.000 1.048 195 K CA 1.775 57.874 56.287 -0.314 0.000 0.926 195 K CB -0.159 32.066 32.500 -0.457 0.000 0.713 195 K HN 0.461 nan 8.250 nan 0.000 0.444 196 C N 0.520 119.803 119.300 -0.029 0.000 2.780 196 C HA 0.403 4.899 4.460 0.059 0.000 0.287 196 C C 0.565 175.539 174.990 -0.027 0.000 1.288 196 C CA -0.210 58.812 59.018 0.008 0.000 1.713 196 C CB -0.854 26.869 27.740 -0.027 0.000 1.955 196 C HN 0.732 nan 8.230 nan 0.000 0.613 197 G N -0.258 108.505 108.800 -0.062 0.000 2.699 197 G HA2 -0.192 3.803 3.960 0.059 0.000 0.686 197 G HA3 -0.192 3.803 3.960 0.059 0.000 0.686 197 G C -0.281 174.524 174.900 -0.159 0.000 1.301 197 G CA -0.466 44.567 45.100 -0.112 0.000 0.816 197 G HN 0.254 nan 8.290 nan 0.000 0.595 198 Y N 0.372 120.692 120.300 0.033 0.000 2.373 198 Y HA -0.023 4.564 4.550 0.062 0.000 0.293 198 Y C 3.289 179.139 175.900 -0.082 0.000 1.129 198 Y CA 1.979 60.094 58.100 0.025 0.000 1.226 198 Y CB -0.398 38.110 38.460 0.080 0.000 1.000 198 Y HN 0.649 nan 8.280 nan 0.000 0.549 199 T N -0.113 114.444 114.554 0.006 0.000 2.607 199 T HA -0.233 4.153 4.350 0.059 0.000 0.267 199 T C 1.847 176.531 174.700 -0.026 0.000 1.049 199 T CA 1.613 63.690 62.100 -0.038 0.000 1.162 199 T CB -0.298 68.487 68.868 -0.137 0.000 0.863 199 T HN 0.266 nan 8.240 nan 0.000 0.424 200 Q N 0.511 120.287 119.800 -0.039 0.000 2.096 200 Q HA -0.077 4.299 4.340 0.059 0.000 0.204 200 Q C 2.267 178.255 176.000 -0.020 0.000 0.982 200 Q CA 1.280 57.065 55.803 -0.029 0.000 0.850 200 Q CB -0.636 28.078 28.738 -0.040 0.000 0.901 200 Q HN 0.578 nan 8.270 nan 0.000 0.422 201 M N -0.277 119.315 119.600 -0.013 0.000 2.117 201 M HA -0.155 4.360 4.480 0.059 0.000 0.262 201 M C 1.832 178.130 176.300 -0.004 0.000 1.065 201 M CA 1.487 56.800 55.300 0.020 0.000 1.114 201 M CB -0.003 32.645 32.600 0.081 0.000 1.361 201 M HN 0.124 nan 8.290 nan 0.000 0.408 202 I N -0.170 120.371 120.570 -0.048 0.000 2.500 202 I HA -0.228 3.977 4.170 0.059 0.000 0.252 202 I C 2.394 178.460 176.117 -0.084 0.000 1.142 202 I CA 0.838 62.061 61.300 -0.129 0.000 1.451 202 I CB -0.406 37.425 38.000 -0.282 0.000 1.093 202 I HN 0.354 nan 8.210 nan 0.000 0.430 203 K N 0.789 121.162 120.400 -0.044 0.000 2.063 203 K HA -0.234 4.122 4.320 0.059 0.000 0.208 203 K C 2.358 178.953 176.600 -0.008 0.000 1.048 203 K CA 1.881 58.159 56.287 -0.016 0.000 0.928 203 K CB -0.110 32.389 32.500 -0.001 0.000 0.713 203 K HN 0.157 nan 8.250 nan 0.000 0.442 204 S N 0.515 116.215 115.700 -0.000 0.000 2.368 204 S HA -0.123 4.383 4.470 0.059 0.000 0.225 204 S C 1.928 176.527 174.600 -0.002 0.000 1.030 204 S CA 1.281 59.517 58.200 0.061 0.000 0.999 204 S CB -0.307 62.985 63.200 0.154 0.000 0.844 204 S HN 0.374 nan 8.310 nan 0.000 0.459 205 I N 1.111 121.536 120.570 -0.242 0.000 2.361 205 I HA -0.129 4.077 4.170 0.059 0.000 0.251 205 I C 1.945 178.004 176.117 -0.096 0.000 1.133 205 I CA 1.042 62.114 61.300 -0.380 0.000 1.413 205 I CB -0.256 37.553 38.000 -0.318 0.000 1.073 205 I HN 0.317 nan 8.210 nan 0.000 0.424 206 L N 0.206 121.399 121.223 -0.049 0.000 2.478 206 L HA -0.059 4.316 4.340 0.059 0.000 0.223 206 L C 0.849 177.751 176.870 0.053 0.000 1.140 206 L CA 0.145 54.985 54.840 0.001 0.000 0.842 206 L CB -0.555 41.498 42.059 -0.009 0.000 0.953 206 L HN 0.209 nan 8.230 nan 0.000 0.452 207 N N 0.986 119.724 118.700 0.064 0.000 2.739 207 N HA 0.006 4.782 4.740 0.059 0.000 0.266 207 N C -0.781 174.811 175.510 0.136 0.000 1.168 207 N CA 0.363 53.460 53.050 0.079 0.000 1.055 207 N CB -0.264 38.257 38.487 0.056 0.000 1.393 207 N HN 0.150 nan 8.380 nan 0.000 0.514 208 H N 0.572 119.658 119.070 0.027 0.000 3.016 208 H HA 0.120 4.712 4.556 0.060 0.000 0.362 208 H C 0.192 175.538 175.328 0.029 0.000 1.233 208 H CA -0.398 55.668 56.048 0.030 0.000 1.124 208 H CB 1.616 31.402 29.762 0.039 0.000 1.850 208 H HN 0.442 nan 8.280 nan 0.000 0.549 209 E N 1.620 121.743 120.200 -0.129 0.000 2.077 209 E HA -0.134 4.252 4.350 0.059 0.000 0.193 209 E C 0.163 176.869 176.600 0.177 0.000 0.989 209 E CA 0.755 57.150 56.400 -0.008 0.000 0.800 209 E CB 0.215 29.828 29.700 -0.145 0.000 0.746 209 E HN 0.421 nan 8.360 nan 0.000 0.452 210 N N 0.376 119.330 118.700 0.422 0.000 2.421 210 N HA 0.100 4.875 4.740 0.059 0.000 0.201 210 N C -0.491 175.124 175.510 0.175 0.000 1.198 210 N CA 0.490 53.694 53.050 0.256 0.000 0.838 210 N CB 0.370 38.986 38.487 0.216 0.000 1.011 210 N HN 0.197 nan 8.380 nan 0.000 0.463 211 I N 0.555 121.230 120.570 0.176 0.000 2.447 211 I HA 0.208 4.414 4.170 0.059 0.000 0.287 211 I C -0.194 175.995 176.117 0.120 0.000 1.023 211 I CA -0.909 60.467 61.300 0.127 0.000 1.083 211 I CB 1.868 39.927 38.000 0.098 0.000 1.245 211 I HN -0.299 nan 8.210 nan 0.000 0.434 212 K N 5.668 126.154 120.400 0.142 0.000 2.221 212 K HA 0.667 5.022 4.320 0.059 0.000 0.258 212 K C -1.563 175.164 176.600 0.212 0.000 0.944 212 K CA -0.466 55.913 56.287 0.153 0.000 0.823 212 K CB 1.791 34.356 32.500 0.109 0.000 1.113 212 K HN 0.326 nan 8.250 nan 0.000 0.431 213 V N 4.630 124.628 119.914 0.139 0.000 2.407 213 V HA 0.365 4.520 4.120 0.059 0.000 0.291 213 V C -1.068 175.078 176.094 0.088 0.000 1.018 213 V CA -0.856 61.495 62.300 0.085 0.000 0.842 213 V CB 1.579 33.424 31.823 0.038 0.000 0.996 213 V HN 0.804 nan 8.190 nan 0.000 0.426 214 D N 5.428 125.873 120.400 0.075 0.000 2.256 214 D HA 0.566 5.242 4.640 0.059 0.000 0.240 214 D C -0.258 176.036 176.300 -0.009 0.000 1.062 214 D CA -0.184 53.855 54.000 0.065 0.000 0.832 214 D CB 2.634 43.521 40.800 0.145 0.000 1.135 214 D HN 0.287 nan 8.370 nan 0.000 0.484 215 L N 1.015 122.231 121.223 -0.012 0.000 2.416 215 L HA 0.285 4.660 4.340 0.059 0.000 0.263 215 L C 1.149 177.991 176.870 -0.047 0.000 1.065 215 L CA -0.748 54.063 54.840 -0.047 0.000 0.798 215 L CB 0.548 42.579 42.059 -0.046 0.000 1.267 215 L HN 0.361 nan 8.230 nan 0.000 0.467 216 Q N 0.289 120.043 119.800 -0.075 0.000 2.457 216 Q HA -0.240 4.135 4.340 0.059 0.000 0.283 216 Q C -0.263 175.710 176.000 -0.045 0.000 1.234 216 Q CA 0.760 56.524 55.803 -0.064 0.000 0.877 216 Q CB -0.995 27.715 28.738 -0.047 0.000 1.250 216 Q HN 0.463 nan 8.270 nan 0.000 0.481 217 R N 0.621 121.092 120.500 -0.049 0.000 2.507 217 R HA 0.312 4.687 4.340 0.059 0.000 0.298 217 R C -0.931 175.351 176.300 -0.030 0.000 1.087 217 R CA -0.354 55.727 56.100 -0.031 0.000 0.917 217 R CB 1.239 31.527 30.300 -0.019 0.000 1.173 217 R HN 0.143 nan 8.270 nan 0.000 0.472 218 E N 3.613 123.803 120.200 -0.017 0.000 2.383 218 E HA 0.023 4.409 4.350 0.059 0.000 0.264 218 E C -0.804 175.827 176.600 0.052 0.000 1.050 218 E CA -0.490 55.917 56.400 0.012 0.000 0.896 218 E CB 0.578 30.279 29.700 0.002 0.000 0.982 218 E HN 0.437 nan 8.360 nan 0.000 0.424 219 F N 4.291 124.215 119.950 -0.044 0.000 2.572 219 F HA 0.168 4.731 4.527 0.060 0.000 0.370 219 F C -0.563 175.231 175.800 -0.009 0.000 1.103 219 F CA 0.242 58.237 58.000 -0.008 0.000 1.286 219 F CB 0.291 39.346 39.000 0.093 0.000 1.105 219 F HN 0.270 nan 8.300 nan 0.000 0.583 220 I N 6.984 127.024 120.570 -0.883 0.000 2.436 220 I HA 0.145 4.351 4.170 0.059 0.000 0.289 220 I C 0.635 176.048 176.117 -1.172 0.000 1.010 220 I CA -0.777 60.060 61.300 -0.771 0.000 1.098 220 I CB 1.859 39.638 38.000 -0.369 0.000 1.266 220 I HN 0.529 nan 8.210 nan 0.000 0.434 221 V N 2.256 121.663 119.914 -0.846 0.000 2.688 221 V HA -0.225 3.931 4.120 0.059 0.000 0.256 221 V C 1.471 177.359 176.094 -0.342 0.000 1.084 221 V CA 1.582 63.545 62.300 -0.562 0.000 1.103 221 V CB -0.798 30.846 31.823 -0.299 0.000 0.688 221 V HN 0.776 nan 8.190 nan 0.000 0.480 222 D N 0.220 120.427 120.400 -0.321 0.000 2.263 222 D HA -0.123 4.553 4.640 0.059 0.000 0.208 222 D C 2.235 178.360 176.300 -0.293 0.000 0.971 222 D CA 0.954 54.816 54.000 -0.231 0.000 0.867 222 D CB -0.141 40.552 40.800 -0.179 0.000 0.929 222 D HN 0.566 nan 8.370 nan 0.000 0.492 223 E N 0.106 120.108 120.200 -0.330 0.000 2.150 223 E HA -0.132 4.254 4.350 0.059 0.000 0.193 223 E C 1.977 178.510 176.600 -0.111 0.000 0.985 223 E CA 0.421 56.659 56.400 -0.269 0.000 0.814 223 E CB 0.095 29.745 29.700 -0.084 0.000 0.752 223 E HN 0.355 nan 8.360 nan 0.000 0.466 224 R N 0.262 120.764 120.500 0.002 0.000 2.170 224 R HA -0.130 4.246 4.340 0.059 0.000 0.242 224 R C 2.384 178.755 176.300 0.118 0.000 1.145 224 R CA 1.693 57.881 56.100 0.147 0.000 0.984 224 R CB -0.991 29.384 30.300 0.125 0.000 0.869 224 R HN 0.236 nan 8.270 nan 0.000 0.455 225 T N -2.197 112.343 114.554 -0.022 0.000 3.055 225 T HA -0.065 4.321 4.350 0.059 0.000 0.265 225 T C 1.337 176.100 174.700 0.106 0.000 1.111 225 T CA 0.858 62.974 62.100 0.027 0.000 1.118 225 T CB -0.364 68.515 68.868 0.019 0.000 0.909 225 T HN 0.519 nan 8.240 nan 0.000 0.501 226 H N -0.510 118.534 119.070 -0.044 0.000 2.556 226 H HA 0.257 4.849 4.556 0.060 0.000 0.268 226 H C -0.451 174.578 175.328 -0.499 0.000 0.996 226 H CA -0.149 55.722 56.048 -0.294 0.000 1.157 226 H CB -0.046 29.465 29.762 -0.417 0.000 1.355 226 H HN 0.412 nan 8.280 nan 0.000 0.597 227 Y N -0.571 119.804 120.300 0.125 0.000 2.576 227 Y HA 0.130 4.716 4.550 0.060 0.000 0.346 227 Y C 0.677 176.616 175.900 0.065 0.000 1.018 227 Y CA -1.184 56.974 58.100 0.096 0.000 1.050 227 Y CB 1.555 40.062 38.460 0.077 0.000 1.280 227 Y HN -0.065 nan 8.280 nan 0.000 0.474 228 D N -0.338 120.209 120.400 0.245 0.000 2.183 228 D HA -0.072 4.603 4.640 0.059 0.000 0.205 228 D C -0.202 176.209 176.300 0.186 0.000 0.962 228 D CA 1.544 55.657 54.000 0.189 0.000 0.849 228 D CB 0.405 41.330 40.800 0.209 0.000 0.978 228 D HN 0.540 nan 8.370 nan 0.000 0.488 229 H N -0.952 118.131 119.070 0.021 0.000 3.038 229 H HA 0.340 4.931 4.556 0.059 0.000 0.362 229 H C -1.567 173.540 175.328 -0.369 0.000 1.167 229 H CA -0.574 55.335 56.048 -0.232 0.000 1.197 229 H CB 1.795 31.313 29.762 -0.406 0.000 1.840 229 H HN -0.347 nan 8.280 nan 0.000 0.540 230 V N 5.112 124.557 119.914 -0.782 0.000 2.459 230 V HA 0.352 4.508 4.120 0.059 0.000 0.295 230 V C -0.759 174.885 176.094 -0.750 0.000 1.029 230 V CA -0.524 61.423 62.300 -0.588 0.000 0.874 230 V CB 1.078 32.623 31.823 -0.463 0.000 0.985 230 V HN 0.567 nan 8.190 nan 0.000 0.438 231 F N 4.155 123.932 119.950 -0.288 0.000 2.426 231 F HA 0.503 5.064 4.527 0.058 0.000 0.348 231 F C -0.472 175.151 175.800 -0.295 0.000 1.124 231 F CA -0.503 57.335 58.000 -0.270 0.000 1.008 231 F CB 1.343 40.218 39.000 -0.210 0.000 1.139 231 F HN 0.472 nan 8.300 nan 0.000 0.452 232 Y N 2.442 122.532 120.300 -0.350 0.000 2.345 232 Y HA 0.325 4.909 4.550 0.057 0.000 0.331 232 Y C 0.508 176.311 175.900 -0.162 0.000 0.959 232 Y CA -0.586 57.284 58.100 -0.383 0.000 1.204 232 Y CB 1.535 39.580 38.460 -0.691 0.000 1.135 232 Y HN 0.590 nan 8.280 nan 0.000 0.477 233 S N 2.284 117.773 115.700 -0.352 0.000 2.602 233 S HA 0.401 4.907 4.470 0.059 0.000 0.240 233 S C 0.632 175.072 174.600 -0.267 0.000 0.992 233 S CA -0.081 58.010 58.200 -0.182 0.000 0.971 233 S CB 0.053 63.170 63.200 -0.138 0.000 0.855 233 S HN 0.773 nan 8.310 nan 0.000 0.481 234 G N 1.917 110.349 108.800 -0.613 0.000 2.557 234 G HA2 0.582 4.577 3.960 0.059 0.000 0.292 234 G HA3 0.582 4.577 3.960 0.059 0.000 0.292 234 G C -3.154 171.777 174.900 0.052 0.000 1.237 234 G CA -2.037 42.822 45.100 -0.400 0.000 0.978 234 G HN 0.205 nan 8.290 nan 0.000 0.498 235 P HA 0.093 nan 4.420 nan 0.000 0.271 235 P C 0.882 178.225 177.300 0.072 0.000 1.216 235 P CA -0.582 62.569 63.100 0.085 0.000 0.771 235 P CB 1.226 32.942 31.700 0.027 0.000 0.864 236 L N 4.043 125.251 121.223 -0.024 0.000 2.046 236 L HA -0.196 4.180 4.340 0.059 0.000 0.208 236 L C 1.697 178.329 176.870 -0.396 0.000 1.077 236 L CA 2.224 56.916 54.840 -0.246 0.000 0.747 236 L CB -1.094 40.844 42.059 -0.202 0.000 0.896 236 L HN 0.385 nan 8.230 nan 0.000 0.432 237 D N -0.554 119.515 120.400 -0.553 0.000 2.144 237 D HA -0.161 4.514 4.640 0.059 0.000 0.200 237 D C 1.969 177.785 176.300 -0.806 0.000 0.978 237 D CA 1.329 54.719 54.000 -1.016 0.000 0.833 237 D CB -0.699 39.665 40.800 -0.728 0.000 0.961 237 D HN 0.381 nan 8.370 nan 0.000 0.470 238 A N 0.265 122.607 122.820 -0.797 0.000 1.933 238 A HA -0.103 4.252 4.320 0.059 0.000 0.218 238 A C 2.104 179.389 177.584 -0.499 0.000 1.175 238 A CA 1.272 52.685 52.037 -1.040 0.000 0.628 238 A CB -1.329 17.361 19.000 -0.516 0.000 0.814 238 A HN 0.268 nan 8.150 nan 0.000 0.444 239 F N -0.626 119.030 119.950 -0.491 0.000 2.161 239 F HA -0.184 4.377 4.527 0.056 0.000 0.300 239 F C 1.256 176.686 175.800 -0.616 0.000 1.089 239 F CA 1.389 59.031 58.000 -0.597 0.000 1.282 239 F CB -0.216 38.209 39.000 -0.959 0.000 1.010 239 F HN 0.319 nan 8.300 nan 0.000 0.485 240 Y N 0.071 120.241 120.300 -0.218 0.000 2.746 240 Y HA 0.323 4.908 4.550 0.057 0.000 0.312 240 Y C 1.484 177.263 175.900 -0.201 0.000 1.117 240 Y CA -0.058 57.936 58.100 -0.177 0.000 1.324 240 Y CB 0.076 38.575 38.460 0.066 0.000 1.173 240 Y HN 0.180 nan 8.280 nan 0.000 0.529 241 G N -0.499 108.177 108.800 -0.207 0.000 2.187 241 G HA2 -0.416 3.579 3.960 0.059 0.000 0.261 241 G HA3 -0.416 3.579 3.960 0.059 0.000 0.261 241 G C 0.072 174.999 174.900 0.046 0.000 1.000 241 G CA 0.547 45.578 45.100 -0.114 0.000 0.718 241 G HN 0.617 nan 8.290 nan 0.000 0.519 242 Y N -2.071 118.255 120.300 0.043 0.000 4.177 242 Y HA -0.346 4.236 4.550 0.053 0.000 0.227 242 Y C 2.073 178.055 175.900 0.137 0.000 1.154 242 Y CA 1.967 60.125 58.100 0.097 0.000 1.887 242 Y CB -2.284 36.205 38.460 0.049 0.000 1.594 242 Y HN 0.792 nan 8.280 nan 0.000 0.668 243 Q N -1.020 118.860 119.800 0.133 0.000 2.226 243 Q HA -0.156 4.220 4.340 0.059 0.000 0.204 243 Q C 1.027 176.967 176.000 -0.100 0.000 0.975 243 Q CA 2.059 57.803 55.803 -0.098 0.000 0.866 243 Q CB -0.458 28.081 28.738 -0.332 0.000 0.915 243 Q HN 0.791 nan 8.270 nan 0.000 0.440 244 Y N 0.675 121.055 120.300 0.133 0.000 2.485 244 Y HA 0.416 5.000 4.550 0.057 0.000 0.260 244 Y C 0.988 176.943 175.900 0.091 0.000 1.173 244 Y CA -0.328 57.755 58.100 -0.028 0.000 1.252 244 Y CB 1.043 39.285 38.460 -0.363 0.000 1.123 244 Y HN 0.319 nan 8.280 nan 0.000 0.524 245 G N 1.230 110.224 108.800 0.323 0.000 2.541 245 G HA2 -0.124 3.871 3.960 0.059 0.000 0.686 245 G HA3 -0.124 3.871 3.960 0.059 0.000 0.686 245 G C -1.178 173.934 174.900 0.354 0.000 1.286 245 G CA -1.310 43.952 45.100 0.269 0.000 0.894 245 G HN 0.203 nan 8.290 nan 0.000 0.575 246 R N -0.325 120.309 120.500 0.223 0.000 2.265 246 R HA 0.522 4.898 4.340 0.059 0.000 0.319 246 R C 0.585 177.002 176.300 0.195 0.000 1.006 246 R CA -0.777 55.453 56.100 0.216 0.000 0.880 246 R CB 1.174 31.505 30.300 0.051 0.000 1.077 246 R HN 0.475 nan 8.270 nan 0.000 0.454 247 L N 2.392 123.721 121.223 0.177 0.000 2.601 247 L HA -0.018 4.357 4.340 0.059 0.000 0.277 247 L C 1.202 178.218 176.870 0.242 0.000 1.219 247 L CA 0.255 55.120 54.840 0.042 0.000 0.915 247 L CB 0.098 42.041 42.059 -0.193 0.000 1.160 247 L HN 0.778 nan 8.230 nan 0.000 0.494 248 G N 3.188 112.112 108.800 0.206 0.000 2.378 248 G HA2 0.300 4.296 3.960 0.059 0.000 0.255 248 G HA3 0.300 4.296 3.960 0.059 0.000 0.255 248 G C -1.126 173.957 174.900 0.304 0.000 1.270 248 G CA -0.054 45.210 45.100 0.273 0.000 0.876 248 G HN 0.418 nan 8.290 nan 0.000 0.521 249 Y N 0.517 120.979 120.300 0.271 0.000 2.581 249 Y HA 0.511 5.111 4.550 0.083 0.000 0.345 249 Y C 0.553 176.608 175.900 0.258 0.000 1.036 249 Y CA -1.055 57.220 58.100 0.292 0.000 1.042 249 Y CB 1.921 40.520 38.460 0.231 0.000 1.289 249 Y HN 0.363 nan 8.280 nan 0.000 0.471 250 R N 0.686 121.474 120.500 0.480 0.000 2.500 250 R HA 0.507 4.882 4.340 0.059 0.000 0.277 250 R C -0.322 176.227 176.300 0.416 0.000 1.026 250 R CA -0.465 55.853 56.100 0.363 0.000 1.058 250 R CB 1.703 32.148 30.300 0.242 0.000 1.078 250 R HN 0.708 nan 8.270 nan 0.000 0.509 251 T N 0.644 115.379 114.554 0.302 0.000 2.910 251 T HA 0.721 5.107 4.350 0.059 0.000 0.287 251 T C -0.897 173.977 174.700 0.290 0.000 1.050 251 T CA -0.663 61.653 62.100 0.360 0.000 1.011 251 T CB 1.000 69.974 68.868 0.177 0.000 1.195 251 T HN 0.318 nan 8.240 nan 0.000 0.540 252 L N 2.008 123.398 121.223 0.278 0.000 2.401 252 L HA 0.554 4.930 4.340 0.059 0.000 0.266 252 L C -0.903 175.806 176.870 -0.269 0.000 0.991 252 L CA -1.107 53.642 54.840 -0.151 0.000 0.818 252 L CB 2.234 43.931 42.059 -0.604 0.000 1.321 252 L HN 0.588 nan 8.230 nan 0.000 0.413 253 D N 2.194 122.482 120.400 -0.187 0.000 2.193 253 D HA 0.390 5.066 4.640 0.059 0.000 0.244 253 D C -0.935 175.303 176.300 -0.103 0.000 1.064 253 D CA 0.031 53.972 54.000 -0.099 0.000 0.845 253 D CB 1.773 42.590 40.800 0.028 0.000 1.148 253 D HN 0.147 nan 8.370 nan 0.000 0.464 254 F N 1.434 121.525 119.950 0.235 0.000 2.361 254 F HA 0.227 4.790 4.527 0.061 0.000 0.364 254 F C 1.065 177.091 175.800 0.376 0.000 1.117 254 F CA -0.882 57.282 58.000 0.273 0.000 1.071 254 F CB 1.383 40.401 39.000 0.031 0.000 1.188 254 F HN -0.091 nan 8.300 nan 0.000 0.464 255 K N 5.382 126.133 120.400 0.584 0.000 2.268 255 K HA 0.183 4.539 4.320 0.059 0.000 0.276 255 K C -0.250 176.545 176.600 0.325 0.000 1.080 255 K CA -0.602 55.931 56.287 0.411 0.000 0.910 255 K CB 0.591 33.322 32.500 0.384 0.000 1.163 255 K HN 0.514 nan 8.250 nan 0.000 0.465 256 K N 5.063 125.561 120.400 0.163 0.000 2.298 256 K HA 0.158 4.513 4.320 0.059 0.000 0.280 256 K C -0.870 175.679 176.600 -0.085 0.000 1.032 256 K CA -0.171 55.938 56.287 -0.296 0.000 0.958 256 K CB 0.346 32.735 32.500 -0.186 0.000 0.978 256 K HN 0.510 nan 8.250 nan 0.000 0.472 257 F N 1.666 121.375 119.950 -0.403 0.000 2.662 257 F HA 0.588 5.150 4.527 0.059 0.000 0.312 257 F C -1.211 174.433 175.800 -0.259 0.000 1.113 257 F CA -1.283 56.556 58.000 -0.268 0.000 0.951 257 F CB 0.921 39.779 39.000 -0.237 0.000 1.344 257 F HN 0.198 nan 8.300 nan 0.000 0.462 258 I N 1.949 122.520 120.570 0.001 0.000 2.509 258 I HA 0.430 4.636 4.170 0.059 0.000 0.293 258 I C -1.661 174.543 176.117 0.145 0.000 1.020 258 I CA -1.001 60.273 61.300 -0.043 0.000 1.088 258 I CB 2.270 40.239 38.000 -0.051 0.000 1.267 258 I HN 0.731 nan 8.210 nan 0.000 0.430 259 Y N 4.496 124.781 120.300 -0.026 0.000 2.477 259 Y HA 0.367 4.953 4.550 0.060 0.000 0.347 259 Y C -0.712 175.220 175.900 0.054 0.000 0.981 259 Y CA -0.788 57.358 58.100 0.077 0.000 1.033 259 Y CB 1.795 40.369 38.460 0.189 0.000 1.245 259 Y HN 0.385 nan 8.280 nan 0.000 0.455 260 Q N 4.487 124.016 119.800 -0.451 0.000 2.490 260 Q HA 0.518 4.894 4.340 0.059 0.000 0.226 260 Q C 0.169 175.957 176.000 -0.352 0.000 1.132 260 Q CA 0.479 56.097 55.803 -0.308 0.000 0.928 260 Q CB 0.575 29.160 28.738 -0.254 0.000 1.299 260 Q HN 1.013 nan 8.270 nan 0.000 0.528 261 G N 2.219 111.002 108.800 -0.028 0.000 2.250 261 G HA2 -0.118 3.877 3.960 0.059 0.000 0.252 261 G HA3 -0.118 3.877 3.960 0.059 0.000 0.252 261 G C -1.576 173.549 174.900 0.375 0.000 1.325 261 G CA -0.948 44.246 45.100 0.158 0.000 1.091 261 G HN 0.385 nan 8.290 nan 0.000 0.476 262 D N 0.267 120.910 120.400 0.404 0.000 2.443 262 D HA 0.445 5.120 4.640 0.059 0.000 0.221 262 D C 0.531 176.992 176.300 0.268 0.000 1.097 262 D CA -0.385 53.819 54.000 0.339 0.000 0.865 262 D CB 1.227 42.189 40.800 0.270 0.000 1.034 262 D HN 0.429 nan 8.370 nan 0.000 0.511 263 Y N 2.936 123.276 120.300 0.067 0.000 2.200 263 Y HA -0.220 4.365 4.550 0.059 0.000 0.290 263 Y C 1.949 177.756 175.900 -0.155 0.000 1.137 263 Y CA 1.965 59.864 58.100 -0.336 0.000 1.163 263 Y CB 0.529 38.836 38.460 -0.255 0.000 0.988 263 Y HN 0.439 nan 8.280 nan 0.000 0.518 264 Q N -2.714 117.043 119.800 -0.072 0.000 2.215 264 Q HA 0.289 4.665 4.340 0.059 0.000 0.257 264 Q C 1.323 177.231 176.000 -0.155 0.000 0.792 264 Q CA 0.618 56.323 55.803 -0.164 0.000 0.958 264 Q CB 0.814 29.531 28.738 -0.035 0.000 1.158 264 Q HN 0.317 nan 8.270 nan 0.000 0.490 265 G N 1.343 110.055 108.800 -0.147 0.000 2.141 265 G HA2 -0.284 3.712 3.960 0.059 0.000 0.242 265 G HA3 -0.284 3.712 3.960 0.059 0.000 0.242 265 G C 0.065 174.455 174.900 -0.851 0.000 0.982 265 G CA 0.109 45.008 45.100 -0.335 0.000 0.662 265 G HN 0.947 nan 8.290 nan 0.000 0.527 266 C N -3.327 115.420 119.300 -0.922 0.000 3.311 266 C HA 0.898 5.394 4.460 0.059 0.000 0.325 266 C C 1.730 176.413 174.990 -0.512 0.000 1.352 266 C CA -0.088 58.427 59.018 -0.838 0.000 1.308 266 C CB 1.282 28.789 27.740 -0.387 0.000 1.619 266 C HN 1.621 nan 8.230 nan 0.000 0.469 267 A N 0.856 123.474 122.820 -0.337 0.000 1.877 267 A HA 0.313 4.668 4.320 0.059 0.000 0.216 267 A C 0.767 178.208 177.584 -0.239 0.000 1.186 267 A CA 2.040 53.828 52.037 -0.415 0.000 0.620 267 A CB -0.508 18.102 19.000 -0.650 0.000 0.822 267 A HN 1.442 nan 8.150 nan 0.000 0.443 268 V N -0.398 119.459 119.914 -0.095 0.000 2.525 268 V HA 0.506 4.661 4.120 0.059 0.000 0.299 268 V C -0.800 175.298 176.094 0.006 0.000 1.034 268 V CA -0.263 62.052 62.300 0.025 0.000 0.863 268 V CB 1.390 33.254 31.823 0.069 0.000 0.999 268 V HN 0.519 nan 8.190 nan 0.000 0.423 269 M N 5.320 124.964 119.600 0.073 0.000 2.085 269 M HA 0.604 5.120 4.480 0.059 0.000 0.309 269 M C -0.771 175.582 176.300 0.088 0.000 0.947 269 M CA -0.228 55.087 55.300 0.026 0.000 0.918 269 M CB 1.123 33.746 32.600 0.039 0.000 1.504 269 M HN 0.538 nan 8.290 nan 0.000 0.420 270 N N 3.605 122.306 118.700 0.001 0.000 2.529 270 N HA 0.254 5.030 4.740 0.059 0.000 0.278 270 N C -1.700 173.789 175.510 -0.035 0.000 1.146 270 N CA 0.203 53.318 53.050 0.109 0.000 0.980 270 N CB 0.432 38.897 38.487 -0.038 0.000 1.124 270 N HN 0.575 nan 8.380 nan 0.000 0.458 271 Y N 0.346 120.783 120.300 0.229 0.000 2.464 271 Y HA 0.229 4.814 4.550 0.058 0.000 0.326 271 Y C 0.704 176.695 175.900 0.153 0.000 0.969 271 Y CA -0.745 57.443 58.100 0.146 0.000 1.270 271 Y CB 0.775 39.286 38.460 0.085 0.000 1.103 271 Y HN 0.590 nan 8.280 nan 0.000 0.491 272 C N 0.195 119.594 119.300 0.166 0.000 2.500 272 C HA -0.009 4.487 4.460 0.059 0.000 0.273 272 C C 1.491 176.519 174.990 0.065 0.000 1.428 272 C CA 0.168 59.266 59.018 0.133 0.000 1.766 272 C CB -0.665 27.059 27.740 -0.026 0.000 1.817 272 C HN 0.763 nan 8.230 nan 0.000 0.543 273 S N 0.490 116.216 115.700 0.045 0.000 2.528 273 S HA 0.152 4.658 4.470 0.059 0.000 0.277 273 S C 1.011 175.599 174.600 -0.020 0.000 1.297 273 S CA -0.151 58.047 58.200 -0.003 0.000 1.052 273 S CB 1.032 64.231 63.200 -0.001 0.000 0.917 273 S HN 0.283 nan 8.310 nan 0.000 0.492 274 V N 4.019 123.911 119.914 -0.036 0.000 2.867 274 V HA -0.090 4.066 4.120 0.059 0.000 0.260 274 V C 1.626 177.684 176.094 -0.061 0.000 1.099 274 V CA 2.514 64.784 62.300 -0.050 0.000 1.122 274 V CB -0.547 31.251 31.823 -0.041 0.000 0.708 274 V HN 1.008 nan 8.190 nan 0.000 0.490 275 D N -1.117 119.248 120.400 -0.058 0.000 2.350 275 D HA 0.036 4.712 4.640 0.059 0.000 0.213 275 D C 0.435 176.673 176.300 -0.104 0.000 1.031 275 D CA 0.255 54.219 54.000 -0.061 0.000 0.861 275 D CB 0.309 41.086 40.800 -0.040 0.000 0.926 275 D HN 0.349 nan 8.370 nan 0.000 0.520 276 V N 2.239 122.060 119.914 -0.154 0.000 2.407 276 V HA 0.254 4.409 4.120 0.059 0.000 0.278 276 V C -1.273 174.577 176.094 -0.407 0.000 1.037 276 V CA -1.084 61.007 62.300 -0.348 0.000 0.900 276 V CB 1.728 33.311 31.823 -0.400 0.000 0.983 276 V HN 0.076 nan 8.190 nan 0.000 0.459 277 P HA 0.015 nan 4.420 nan 0.000 0.230 277 P C -0.101 177.107 177.300 -0.153 0.000 1.168 277 P CA 0.555 63.572 63.100 -0.139 0.000 0.793 277 P CB 0.141 31.890 31.700 0.081 0.000 0.851 278 Y N -2.611 117.505 120.300 -0.306 0.000 2.320 278 Y HA 0.517 5.102 4.550 0.059 0.000 0.324 278 Y C 1.784 177.517 175.900 -0.278 0.000 1.190 278 Y CA -0.845 56.895 58.100 -0.599 0.000 1.215 278 Y CB -0.607 37.310 38.460 -0.905 0.000 1.221 278 Y HN -0.420 nan 8.280 nan 0.000 0.486 279 T N 1.547 116.051 114.554 -0.084 0.000 2.812 279 T HA 0.010 4.396 4.350 0.059 0.000 0.264 279 T C 0.276 175.128 174.700 0.252 0.000 1.042 279 T CA 1.389 63.427 62.100 -0.103 0.000 1.140 279 T CB -0.169 68.541 68.868 -0.265 0.000 0.870 279 T HN 0.824 nan 8.240 nan 0.000 0.445 280 R N -0.681 119.999 120.500 0.300 0.000 2.733 280 R HA 0.576 4.952 4.340 0.059 0.000 0.272 280 R C -1.950 174.539 176.300 0.315 0.000 1.029 280 R CA -0.876 55.491 56.100 0.445 0.000 0.888 280 R CB 0.796 31.309 30.300 0.355 0.000 1.251 280 R HN 0.078 nan 8.270 nan 0.000 0.464 281 I N 1.641 122.432 120.570 0.369 0.000 2.406 281 I HA 0.321 4.527 4.170 0.059 0.000 0.290 281 I C -0.220 176.053 176.117 0.260 0.000 0.999 281 I CA -0.931 60.525 61.300 0.259 0.000 1.124 281 I CB 2.325 40.512 38.000 0.312 0.000 1.289 281 I HN 0.766 nan 8.210 nan 0.000 0.441 282 T N 1.480 116.193 114.554 0.266 0.000 2.824 282 T HA 0.445 4.831 4.350 0.059 0.000 0.280 282 T C -0.498 174.345 174.700 0.238 0.000 0.995 282 T CA -0.763 61.489 62.100 0.253 0.000 1.009 282 T CB 2.178 71.248 68.868 0.338 0.000 0.955 282 T HN 0.649 nan 8.240 nan 0.000 0.452 283 E N 1.225 121.491 120.200 0.110 0.000 2.255 283 E HA 0.193 4.579 4.350 0.059 0.000 0.245 283 E C 0.516 177.149 176.600 0.056 0.000 0.909 283 E CA -0.707 55.773 56.400 0.134 0.000 0.747 283 E CB 0.433 30.256 29.700 0.205 0.000 1.215 283 E HN 0.817 nan 8.360 nan 0.000 0.424 284 H N 3.760 122.849 119.070 0.030 0.000 2.456 284 H HA -0.124 4.467 4.556 0.059 0.000 0.296 284 H C 1.746 177.084 175.328 0.015 0.000 1.079 284 H CA 1.640 57.785 56.048 0.162 0.000 1.322 284 H CB 0.480 30.386 29.762 0.239 0.000 1.388 284 H HN 0.484 nan 8.280 nan 0.000 0.538 285 K N 0.514 120.893 120.400 -0.034 0.000 2.209 285 K HA -0.159 4.197 4.320 0.059 0.000 0.204 285 K C 1.215 177.643 176.600 -0.287 0.000 1.048 285 K CA 1.358 57.526 56.287 -0.198 0.000 0.940 285 K CB -0.375 31.965 32.500 -0.266 0.000 0.729 285 K HN 0.278 nan 8.250 nan 0.000 0.451 286 Y N 0.241 120.437 120.300 -0.173 0.000 2.571 286 Y HA 0.045 4.630 4.550 0.059 0.000 0.294 286 Y C 1.277 177.092 175.900 -0.141 0.000 1.141 286 Y CA 0.553 58.551 58.100 -0.170 0.000 1.308 286 Y CB -0.101 38.236 38.460 -0.205 0.000 1.002 286 Y HN -0.022 nan 8.280 nan 0.000 0.551 287 F N -1.570 118.440 119.950 0.101 0.000 2.604 287 F HA -0.063 4.500 4.527 0.060 0.000 0.298 287 F C 1.081 176.764 175.800 -0.195 0.000 1.131 287 F CA 0.469 58.419 58.000 -0.083 0.000 1.457 287 F CB 0.090 39.023 39.000 -0.112 0.000 1.095 287 F HN -0.254 nan 8.300 nan 0.000 0.574 288 S N 0.917 116.483 115.700 -0.224 0.000 2.143 288 S HA 0.167 4.673 4.470 0.059 0.000 0.188 288 S C -1.676 172.369 174.600 -0.926 0.000 1.431 288 S CA -0.944 56.624 58.200 -1.054 0.000 1.253 288 S CB 0.318 62.996 63.200 -0.871 0.000 1.137 288 S HN -0.008 nan 8.310 nan 0.000 0.457 289 P HA -0.084 nan 4.420 nan 0.000 0.222 289 P C 1.161 178.448 177.300 -0.023 0.000 1.147 289 P CA 0.766 63.831 63.100 -0.058 0.000 0.790 289 P CB -0.267 31.562 31.700 0.216 0.000 0.780 290 W N 0.730 122.099 121.300 0.114 0.000 2.848 290 W HA 0.182 4.877 4.660 0.059 0.000 0.241 290 W C 0.157 176.698 176.519 0.036 0.000 1.289 290 W CA -0.356 57.032 57.345 0.072 0.000 1.396 290 W CB -0.999 28.506 29.460 0.074 0.000 1.138 290 W HN -0.067 nan 8.180 nan 0.000 0.677 291 E N 0.642 120.621 120.200 -0.368 0.000 2.249 291 E HA 0.391 4.776 4.350 0.059 0.000 0.263 291 E C -0.933 175.520 176.600 -0.244 0.000 0.950 291 E CA -1.141 55.102 56.400 -0.262 0.000 0.827 291 E CB 1.423 30.960 29.700 -0.272 0.000 1.220 291 E HN -0.168 nan 8.360 nan 0.000 0.411 292 Q N 0.987 120.573 119.800 -0.356 0.000 2.353 292 Q HA 0.418 4.793 4.340 0.059 0.000 0.268 292 Q C -1.382 174.272 176.000 -0.578 0.000 1.045 292 Q CA -0.423 55.192 55.803 -0.314 0.000 0.811 292 Q CB 1.622 30.249 28.738 -0.186 0.000 1.305 292 Q HN 0.380 nan 8.270 nan 0.000 0.447 293 H N 1.173 120.176 119.070 -0.112 0.000 3.026 293 H HA 0.194 4.786 4.556 0.060 0.000 0.352 293 H C -0.534 174.749 175.328 -0.076 0.000 1.090 293 H CA -0.441 55.551 56.048 -0.094 0.000 1.268 293 H CB 1.949 31.642 29.762 -0.116 0.000 1.816 293 H HN 0.624 nan 8.280 nan 0.000 0.518 294 D N 1.961 122.393 120.400 0.053 0.000 2.197 294 D HA 0.009 4.685 4.640 0.059 0.000 0.212 294 D C 1.480 177.797 176.300 0.029 0.000 0.963 294 D CA 0.591 54.605 54.000 0.023 0.000 0.864 294 D CB 0.206 41.006 40.800 -0.000 0.000 1.009 294 D HN 0.622 nan 8.370 nan 0.000 0.479 295 G N -0.198 108.617 108.800 0.026 0.000 2.634 295 G HA2 0.338 4.334 3.960 0.059 0.000 0.255 295 G HA3 0.338 4.334 3.960 0.059 0.000 0.255 295 G C -0.465 174.437 174.900 0.003 0.000 1.205 295 G CA -0.040 45.061 45.100 0.003 0.000 0.884 295 G HN 0.120 nan 8.290 nan 0.000 0.549 296 S N -1.021 114.673 115.700 -0.009 0.000 2.649 296 S HA 0.390 4.896 4.470 0.059 0.000 0.274 296 S C -0.729 173.792 174.600 -0.131 0.000 1.176 296 S CA -0.602 57.576 58.200 -0.036 0.000 0.988 296 S CB 1.404 64.653 63.200 0.082 0.000 1.071 296 S HN 0.528 nan 8.310 nan 0.000 0.478 297 V N 4.691 124.486 119.914 -0.198 0.000 2.461 297 V HA 0.438 4.594 4.120 0.059 0.000 0.275 297 V C 0.144 175.984 176.094 -0.424 0.000 1.047 297 V CA -0.299 61.796 62.300 -0.342 0.000 0.955 297 V CB 0.639 32.281 31.823 -0.301 0.000 0.988 297 V HN 1.021 nan 8.190 nan 0.000 0.471 298 C N 4.627 123.426 119.300 -0.835 0.000 2.529 298 C HA 0.711 5.207 4.460 0.059 0.000 0.329 298 C C -0.703 173.585 174.990 -1.170 0.000 1.194 298 C CA -1.133 57.319 59.018 -0.943 0.000 1.779 298 C CB 1.283 28.120 27.740 -1.505 0.000 2.322 298 C HN 0.766 nan 8.230 nan 0.000 0.500 299 Y N 0.661 120.803 120.300 -0.262 0.000 2.350 299 Y HA 0.429 5.015 4.550 0.060 0.000 0.338 299 Y C 0.335 176.299 175.900 0.107 0.000 0.961 299 Y CA -0.506 57.588 58.100 -0.010 0.000 1.100 299 Y CB 1.089 39.625 38.460 0.127 0.000 1.179 299 Y HN 0.485 nan 8.280 nan 0.000 0.454 300 K N 3.334 123.903 120.400 0.281 0.000 2.234 300 K HA 0.290 4.646 4.320 0.059 0.000 0.282 300 K C -0.797 175.879 176.600 0.126 0.000 1.039 300 K CA -0.450 55.837 56.287 -0.001 0.000 0.928 300 K CB 0.768 33.136 32.500 -0.221 0.000 1.039 300 K HN 0.622 nan 8.250 nan 0.000 0.470 301 E N 3.203 123.388 120.200 -0.026 0.000 2.145 301 E HA 0.216 4.602 4.350 0.059 0.000 0.270 301 E C -1.235 175.259 176.600 -0.177 0.000 0.906 301 E CA -0.721 55.720 56.400 0.068 0.000 0.761 301 E CB 1.162 30.989 29.700 0.212 0.000 1.116 301 E HN 0.354 nan 8.360 nan 0.000 0.408 302 Y N 0.661 120.966 120.300 0.009 0.000 2.376 302 Y HA 0.264 4.849 4.550 0.058 0.000 0.340 302 Y C 0.409 176.264 175.900 -0.076 0.000 0.965 302 Y CA -0.800 57.297 58.100 -0.006 0.000 1.078 302 Y CB 2.148 40.619 38.460 0.019 0.000 1.193 302 Y HN 0.348 nan 8.280 nan 0.000 0.452 303 S N 4.061 119.777 115.700 0.026 0.000 2.554 303 S HA 0.771 5.277 4.470 0.059 0.000 0.278 303 S C -0.466 174.141 174.600 0.011 0.000 1.242 303 S CA -0.420 57.758 58.200 -0.036 0.000 1.051 303 S CB 0.554 63.643 63.200 -0.185 0.000 0.986 303 S HN 0.799 nan 8.310 nan 0.000 0.502 304 R N 0.860 121.382 120.500 0.037 0.000 2.716 304 R HA 0.526 4.902 4.340 0.059 0.000 0.271 304 R C -1.134 175.218 176.300 0.086 0.000 1.028 304 R CA -0.783 55.350 56.100 0.054 0.000 0.883 304 R CB 1.535 31.869 30.300 0.056 0.000 1.250 304 R HN 0.752 nan 8.270 nan 0.000 0.465 305 A N 0.925 123.798 122.820 0.088 0.000 2.477 305 A HA 0.140 4.496 4.320 0.059 0.000 0.246 305 A C 0.087 177.741 177.584 0.117 0.000 1.078 305 A CA -0.085 52.022 52.037 0.118 0.000 0.770 305 A CB 0.159 19.219 19.000 0.100 0.000 1.011 305 A HN 0.721 nan 8.150 nan 0.000 0.494 306 C N 3.484 122.878 119.300 0.156 0.000 2.566 306 C HA 0.368 4.864 4.460 0.059 0.000 0.393 306 C C 0.569 175.607 174.990 0.080 0.000 1.309 306 C CA -0.388 58.704 59.018 0.123 0.000 1.801 306 C CB -1.648 26.197 27.740 0.175 0.000 2.493 306 C HN 0.872 nan 8.230 nan 0.000 0.575 307 E N 2.771 122.994 120.200 0.038 0.000 2.267 307 E HA 0.133 4.519 4.350 0.059 0.000 0.258 307 E C 0.828 177.409 176.600 -0.031 0.000 1.074 307 E CA -0.448 55.957 56.400 0.008 0.000 0.915 307 E CB 0.805 30.509 29.700 0.006 0.000 1.186 307 E HN 0.811 nan 8.360 nan 0.000 0.439 308 E N 0.903 121.067 120.200 -0.061 0.000 2.113 308 E HA -0.297 4.089 4.350 0.059 0.000 0.210 308 E C 0.735 177.277 176.600 -0.097 0.000 1.040 308 E CA 1.796 58.127 56.400 -0.115 0.000 0.847 308 E CB 0.068 29.703 29.700 -0.109 0.000 0.755 308 E HN 0.341 nan 8.360 nan 0.000 0.459 309 N N 1.104 119.769 118.700 -0.058 0.000 2.276 309 N HA 0.037 4.813 4.740 0.059 0.000 0.212 309 N C -0.867 174.621 175.510 -0.037 0.000 1.127 309 N CA 0.232 53.256 53.050 -0.044 0.000 0.834 309 N CB 0.335 38.807 38.487 -0.026 0.000 1.014 309 N HN 0.161 nan 8.380 nan 0.000 0.491 310 D N 0.578 120.951 120.400 -0.045 0.000 2.277 310 D HA 0.296 4.972 4.640 0.059 0.000 0.250 310 D C 0.793 177.023 176.300 -0.118 0.000 1.032 310 D CA -0.398 53.576 54.000 -0.043 0.000 0.947 310 D CB 1.933 42.726 40.800 -0.013 0.000 1.159 310 D HN -0.048 nan 8.370 nan 0.000 0.460 311 I N 2.722 123.189 120.570 -0.171 0.000 2.533 311 I HA 0.080 4.286 4.170 0.059 0.000 0.284 311 I C -1.957 173.800 176.117 -0.600 0.000 1.109 311 I CA -1.466 59.602 61.300 -0.387 0.000 1.412 311 I CB 0.620 38.364 38.000 -0.427 0.000 1.396 311 I HN -0.035 nan 8.210 nan 0.000 0.543 312 P HA 0.122 nan 4.420 nan 0.000 0.282 312 P C -0.882 176.054 177.300 -0.607 0.000 1.274 312 P CA 0.288 62.974 63.100 -0.690 0.000 0.770 312 P CB 0.709 31.661 31.700 -1.247 0.000 0.867 313 Y N 1.922 122.277 120.300 0.092 0.000 2.624 313 Y HA 0.170 4.754 4.550 0.058 0.000 0.260 313 Y C 0.643 176.634 175.900 0.151 0.000 1.090 313 Y CA 0.127 58.254 58.100 0.045 0.000 1.347 313 Y CB -0.059 38.395 38.460 -0.009 0.000 1.349 313 Y HN 0.149 nan 8.280 nan 0.000 0.502 314 Y N 2.761 123.452 120.300 0.652 0.000 2.335 314 Y HA 0.336 4.917 4.550 0.053 0.000 0.339 314 Y C -2.492 173.596 175.900 0.314 0.000 0.987 314 Y CA -3.678 54.735 58.100 0.521 0.000 1.140 314 Y CB 0.248 38.935 38.460 0.379 0.000 1.173 314 Y HN -0.076 nan 8.280 nan 0.000 0.486 315 P HA 0.154 nan 4.420 nan 0.000 0.276 315 P C 0.424 177.623 177.300 -0.167 0.000 1.230 315 P CA 0.079 62.777 63.100 -0.671 0.000 0.776 315 P CB 1.452 32.512 31.700 -1.067 0.000 0.888 316 I N 2.635 123.181 120.570 -0.040 0.000 2.333 316 I HA -0.081 4.125 4.170 0.059 0.000 0.246 316 I C 1.341 177.457 176.117 -0.003 0.000 1.106 316 I CA 0.485 61.840 61.300 0.092 0.000 1.411 316 I CB -0.332 37.771 38.000 0.172 0.000 1.082 316 I HN 0.438 nan 8.210 nan 0.000 0.420 317 R N 0.814 121.347 120.500 0.055 0.000 3.641 317 R HA -0.207 4.169 4.340 0.059 0.000 0.286 317 R C 0.062 176.387 176.300 0.042 0.000 1.153 317 R CA 0.206 56.340 56.100 0.056 0.000 0.775 317 R CB -1.901 28.331 30.300 -0.113 0.000 1.215 317 R HN 0.481 nan 8.270 nan 0.000 0.474 318 Q N -0.267 119.568 119.800 0.058 0.000 2.316 318 Q HA 0.261 4.636 4.340 0.059 0.000 0.215 318 Q C 1.497 177.529 176.000 0.053 0.000 1.020 318 Q CA -0.149 55.675 55.803 0.035 0.000 0.970 318 Q CB 0.552 29.305 28.738 0.024 0.000 1.187 318 Q HN 0.226 nan 8.270 nan 0.000 0.546 319 M N 0.443 120.062 119.600 0.031 0.000 2.088 319 M HA -0.209 4.306 4.480 0.059 0.000 0.256 319 M C 1.615 177.935 176.300 0.032 0.000 1.071 319 M CA 2.556 57.872 55.300 0.027 0.000 1.097 319 M CB -0.716 31.892 32.600 0.014 0.000 1.315 319 M HN 0.901 nan 8.290 nan 0.000 0.406 320 G N -0.504 108.317 108.800 0.036 0.000 2.513 320 G HA2 -0.291 3.705 3.960 0.059 0.000 0.219 320 G HA3 -0.291 3.705 3.960 0.059 0.000 0.219 320 G C 1.143 176.072 174.900 0.048 0.000 1.160 320 G CA 1.619 46.742 45.100 0.038 0.000 0.767 320 G HN 0.571 nan 8.290 nan 0.000 0.571 321 E N -0.322 119.924 120.200 0.078 0.000 2.112 321 E HA 0.050 4.436 4.350 0.059 0.000 0.190 321 E C 2.659 179.305 176.600 0.077 0.000 0.979 321 E CA 0.673 57.128 56.400 0.091 0.000 0.814 321 E CB -0.138 29.687 29.700 0.209 0.000 0.762 321 E HN 0.248 nan 8.360 nan 0.000 0.460 322 M N 0.246 119.908 119.600 0.104 0.000 2.175 322 M HA 0.031 4.547 4.480 0.059 0.000 0.264 322 M C 2.257 178.574 176.300 0.028 0.000 1.063 322 M CA 1.306 56.656 55.300 0.083 0.000 1.119 322 M CB -1.133 31.511 32.600 0.073 0.000 1.377 322 M HN 0.169 nan 8.290 nan 0.000 0.415 323 A N 0.489 123.316 122.820 0.012 0.000 1.858 323 A HA -0.148 4.208 4.320 0.059 0.000 0.216 323 A C 2.241 179.799 177.584 -0.044 0.000 1.190 323 A CA 1.393 53.417 52.037 -0.022 0.000 0.617 323 A CB -1.014 17.971 19.000 -0.025 0.000 0.827 323 A HN 0.398 nan 8.150 nan 0.000 0.443 324 L N -0.546 120.666 121.223 -0.017 0.000 2.043 324 L HA -0.182 4.194 4.340 0.059 0.000 0.212 324 L C 2.283 179.176 176.870 0.038 0.000 1.075 324 L CA 2.275 57.114 54.840 -0.002 0.000 0.752 324 L CB -0.797 41.305 42.059 0.070 0.000 0.891 324 L HN 0.392 nan 8.230 nan 0.000 0.432 325 L N -0.475 120.769 121.223 0.034 0.000 2.042 325 L HA -0.212 4.164 4.340 0.059 0.000 0.210 325 L C 2.453 179.355 176.870 0.053 0.000 1.076 325 L CA 1.903 56.783 54.840 0.066 0.000 0.749 325 L CB -0.814 41.264 42.059 0.032 0.000 0.893 325 L HN 0.349 nan 8.230 nan 0.000 0.432 326 E N 0.090 120.284 120.200 -0.010 0.000 2.097 326 E HA -0.252 4.134 4.350 0.059 0.000 0.196 326 E C 2.141 178.686 176.600 -0.091 0.000 1.000 326 E CA 1.696 58.068 56.400 -0.046 0.000 0.804 326 E CB -0.111 29.554 29.700 -0.058 0.000 0.740 326 E HN 0.529 nan 8.360 nan 0.000 0.454 327 K N -1.138 119.154 120.400 -0.180 0.000 2.097 327 K HA -0.140 4.215 4.320 0.059 0.000 0.205 327 K C 2.168 178.635 176.600 -0.222 0.000 1.050 327 K CA 1.394 57.475 56.287 -0.342 0.000 0.938 327 K CB -0.270 31.816 32.500 -0.690 0.000 0.718 327 K HN 0.269 nan 8.250 nan 0.000 0.442 328 Y N 1.264 121.599 120.300 0.058 0.000 2.263 328 Y HA -0.114 4.463 4.550 0.045 0.000 0.292 328 Y C 2.126 178.020 175.900 -0.010 0.000 1.130 328 Y CA 0.637 58.758 58.100 0.036 0.000 1.179 328 Y CB -0.213 38.296 38.460 0.083 0.000 0.998 328 Y HN -0.064 nan 8.280 nan 0.000 0.532 329 L N -0.339 120.964 121.223 0.134 0.000 2.013 329 L HA -0.303 4.072 4.340 0.059 0.000 0.212 329 L C 2.654 179.580 176.870 0.092 0.000 1.073 329 L CA 1.886 56.788 54.840 0.104 0.000 0.753 329 L CB -0.963 41.096 42.059 -0.000 0.000 0.890 329 L HN 0.329 nan 8.230 nan 0.000 0.432 330 S N 0.006 115.715 115.700 0.015 0.000 2.399 330 S HA -0.139 4.367 4.470 0.059 0.000 0.231 330 S C 1.922 176.526 174.600 0.007 0.000 1.022 330 S CA 0.908 59.109 58.200 0.003 0.000 0.983 330 S CB -0.575 62.597 63.200 -0.046 0.000 0.803 330 S HN 0.386 nan 8.310 nan 0.000 0.480 331 L N 1.184 122.376 121.223 -0.052 0.000 2.072 331 L HA 0.075 4.450 4.340 0.059 0.000 0.205 331 L C 3.231 180.144 176.870 0.072 0.000 1.079 331 L CA 1.040 55.811 54.840 -0.114 0.000 0.752 331 L CB -0.877 40.842 42.059 -0.568 0.000 0.906 331 L HN 0.454 nan 8.230 nan 0.000 0.436 332 A N 0.049 122.973 122.820 0.173 0.000 1.933 332 A HA -0.179 4.177 4.320 0.059 0.000 0.218 332 A C 2.140 179.911 177.584 0.311 0.000 1.175 332 A CA 1.401 53.667 52.037 0.381 0.000 0.628 332 A CB -0.343 18.918 19.000 0.435 0.000 0.814 332 A HN 0.411 nan 8.150 nan 0.000 0.444 333 E N 0.556 120.905 120.200 0.248 0.000 2.333 333 E HA -0.128 4.258 4.350 0.059 0.000 0.198 333 E C 0.481 177.166 176.600 0.141 0.000 1.007 333 E CA 0.700 57.221 56.400 0.201 0.000 0.845 333 E CB -0.385 29.407 29.700 0.152 0.000 0.766 333 E HN 0.563 nan 8.360 nan 0.000 0.507 334 N N 1.204 119.984 118.700 0.133 0.000 2.322 334 N HA 0.010 4.786 4.740 0.059 0.000 0.194 334 N C 0.139 175.717 175.510 0.114 0.000 1.126 334 N CA 0.268 53.381 53.050 0.105 0.000 0.845 334 N CB 0.468 39.008 38.487 0.087 0.000 0.976 334 N HN 0.203 nan 8.380 nan 0.000 0.475 335 E N 0.541 120.820 120.200 0.132 0.000 2.283 335 E HA 0.277 4.662 4.350 0.059 0.000 0.267 335 E C 0.318 176.931 176.600 0.021 0.000 1.045 335 E CA -0.094 56.361 56.400 0.092 0.000 0.884 335 E CB 1.381 31.140 29.700 0.099 0.000 1.106 335 E HN 0.117 nan 8.360 nan 0.000 0.408 336 T N -0.944 113.599 114.554 -0.017 0.000 2.893 336 T HA 0.329 4.714 4.350 0.059 0.000 0.291 336 T C 0.180 174.801 174.700 -0.131 0.000 1.028 336 T CA -0.953 61.125 62.100 -0.037 0.000 0.995 336 T CB 0.917 69.786 68.868 0.002 0.000 1.051 336 T HN 0.454 nan 8.240 nan 0.000 0.470 337 N N -0.359 118.255 118.700 -0.143 0.000 2.741 337 N HA -0.161 4.614 4.740 0.059 0.000 0.250 337 N C -0.560 174.357 175.510 -0.988 0.000 1.115 337 N CA 0.790 53.628 53.050 -0.353 0.000 0.724 337 N CB -1.379 37.013 38.487 -0.158 0.000 1.090 337 N HN 0.905 nan 8.380 nan 0.000 0.558 338 I N -0.326 119.726 120.570 -0.864 0.000 2.769 338 I HA 0.376 4.582 4.170 0.059 0.000 0.298 338 I C -0.829 174.778 176.117 -0.850 0.000 1.128 338 I CA -0.341 60.332 61.300 -1.045 0.000 1.031 338 I CB 2.208 39.656 38.000 -0.921 0.000 1.235 338 I HN -0.062 nan 8.210 nan 0.000 0.423 339 T N 6.350 120.398 114.554 -0.844 0.000 2.879 339 T HA 0.482 4.868 4.350 0.059 0.000 0.290 339 T C -0.905 173.410 174.700 -0.642 0.000 0.993 339 T CA -0.204 61.557 62.100 -0.564 0.000 0.975 339 T CB 0.747 69.534 68.868 -0.135 0.000 0.981 339 T HN 0.214 nan 8.240 nan 0.000 0.439 340 F N 3.121 122.791 119.950 -0.467 0.000 2.411 340 F HA 0.569 5.138 4.527 0.068 0.000 0.355 340 F C 0.703 176.464 175.800 -0.064 0.000 1.117 340 F CA -0.683 57.129 58.000 -0.313 0.000 1.139 340 F CB 1.034 39.754 39.000 -0.467 0.000 1.120 340 F HN 0.352 nan 8.300 nan 0.000 0.493 341 V N 0.688 120.714 119.914 0.186 0.000 3.102 341 V HA 1.057 5.212 4.120 0.059 0.000 0.312 341 V C -0.021 176.160 176.094 0.144 0.000 1.135 341 V CA -0.476 61.925 62.300 0.168 0.000 1.022 341 V CB 1.108 32.990 31.823 0.099 0.000 1.056 341 V HN 1.241 nan 8.190 nan 0.000 0.436 342 G N 2.694 111.566 108.800 0.120 0.000 2.710 342 G HA2 -0.138 3.858 3.960 0.059 0.000 0.668 342 G HA3 -0.138 3.858 3.960 0.059 0.000 0.668 342 G C 0.317 175.274 174.900 0.095 0.000 1.320 342 G CA 0.535 45.680 45.100 0.076 0.000 0.860 342 G HN 1.746 nan 8.290 nan 0.000 0.538 343 R N -0.482 120.049 120.500 0.052 0.000 2.083 343 R HA -0.003 4.373 4.340 0.059 0.000 0.237 343 R C 2.401 178.792 176.300 0.151 0.000 1.137 343 R CA 2.086 58.223 56.100 0.062 0.000 0.951 343 R CB -0.414 29.874 30.300 -0.020 0.000 0.851 343 R HN 0.490 nan 8.270 nan 0.000 0.434 344 L N 0.454 121.747 121.223 0.117 0.000 2.209 344 L HA 0.128 4.504 4.340 0.059 0.000 0.207 344 L C 2.650 179.636 176.870 0.195 0.000 1.094 344 L CA 0.974 55.905 54.840 0.151 0.000 0.790 344 L CB -0.486 41.590 42.059 0.028 0.000 0.932 344 L HN 0.479 nan 8.230 nan 0.000 0.447 345 G N -0.504 108.411 108.800 0.192 0.000 2.484 345 G HA2 -0.168 3.828 3.960 0.059 0.000 0.218 345 G HA3 -0.168 3.828 3.960 0.059 0.000 0.218 345 G C 1.425 176.514 174.900 0.315 0.000 1.130 345 G CA 1.249 46.509 45.100 0.266 0.000 0.784 345 G HN 0.442 nan 8.290 nan 0.000 0.543 346 T N -5.280 109.453 114.554 0.297 0.000 3.058 346 T HA 0.173 4.558 4.350 0.059 0.000 0.278 346 T C 0.677 175.552 174.700 0.292 0.000 0.974 346 T CA -0.217 62.060 62.100 0.296 0.000 0.893 346 T CB -0.049 68.980 68.868 0.267 0.000 1.138 346 T HN 0.520 nan 8.240 nan 0.000 0.529 347 Y N 2.145 122.537 120.300 0.153 0.000 3.125 347 Y HA -0.237 4.321 4.550 0.013 0.000 0.200 347 Y C -0.505 175.456 175.900 0.102 0.000 1.373 347 Y CA -0.023 58.161 58.100 0.141 0.000 1.180 347 Y CB -1.916 36.601 38.460 0.095 0.000 1.381 347 Y HN 0.496 nan 8.280 nan 0.000 0.501 348 R N 1.103 121.632 120.500 0.048 0.000 2.651 348 R HA 0.349 4.724 4.340 0.059 0.000 0.278 348 R C -1.269 175.076 176.300 0.074 0.000 1.010 348 R CA -1.079 55.027 56.100 0.010 0.000 0.896 348 R CB 1.612 31.951 30.300 0.064 0.000 1.211 348 R HN 0.238 nan 8.270 nan 0.000 0.456 349 Y N 3.760 124.074 120.300 0.024 0.000 2.402 349 Y HA 0.319 4.902 4.550 0.054 0.000 0.333 349 Y C -0.939 175.005 175.900 0.074 0.000 1.076 349 Y CA 0.128 58.278 58.100 0.084 0.000 1.299 349 Y CB 0.483 39.037 38.460 0.156 0.000 1.197 349 Y HN 0.361 nan 8.280 nan 0.000 0.517 350 L N 6.335 127.390 121.223 -0.280 0.000 2.410 350 L HA 0.343 4.719 4.340 0.059 0.000 0.270 350 L C -0.682 176.060 176.870 -0.214 0.000 0.983 350 L CA -1.183 53.599 54.840 -0.096 0.000 0.822 350 L CB 1.705 43.727 42.059 -0.062 0.000 1.285 350 L HN 0.596 nan 8.230 nan 0.000 0.409 351 D N 2.092 122.485 120.400 -0.011 0.000 2.368 351 D HA 0.145 4.821 4.640 0.059 0.000 0.240 351 D C 1.093 177.242 176.300 -0.253 0.000 1.169 351 D CA -0.075 53.861 54.000 -0.107 0.000 0.906 351 D CB 1.186 41.941 40.800 -0.075 0.000 1.187 351 D HN 0.517 nan 8.370 nan 0.000 0.435 352 M N 0.639 120.002 119.600 -0.396 0.000 2.082 352 M HA -0.210 4.306 4.480 0.059 0.000 0.258 352 M C 1.648 177.646 176.300 -0.502 0.000 1.069 352 M CA 1.578 56.596 55.300 -0.469 0.000 1.102 352 M CB -0.244 32.031 32.600 -0.542 0.000 1.336 352 M HN 0.449 nan 8.290 nan 0.000 0.404 353 D N -0.146 119.877 120.400 -0.628 0.000 2.149 353 D HA -0.101 4.575 4.640 0.059 0.000 0.201 353 D C 1.849 178.064 176.300 -0.143 0.000 0.972 353 D CA 1.236 55.046 54.000 -0.316 0.000 0.835 353 D CB -0.782 39.847 40.800 -0.286 0.000 0.966 353 D HN 0.250 nan 8.370 nan 0.000 0.476 354 V N 1.212 121.048 119.914 -0.130 0.000 2.343 354 V HA -0.231 3.924 4.120 0.059 0.000 0.247 354 V C 2.730 178.789 176.094 -0.058 0.000 1.051 354 V CA 2.181 64.451 62.300 -0.050 0.000 1.036 354 V CB -0.941 30.878 31.823 -0.007 0.000 0.654 354 V HN 0.306 nan 8.190 nan 0.000 0.451 355 T N 0.120 114.619 114.554 -0.092 0.000 2.708 355 T HA -0.132 4.254 4.350 0.059 0.000 0.266 355 T C 1.829 176.485 174.700 -0.074 0.000 1.037 355 T CA 1.781 63.845 62.100 -0.061 0.000 1.146 355 T CB -0.274 68.565 68.868 -0.048 0.000 0.865 355 T HN 0.332 nan 8.240 nan 0.000 0.435 356 I N 1.202 121.690 120.570 -0.137 0.000 2.179 356 I HA -0.191 4.014 4.170 0.059 0.000 0.242 356 I C 2.840 178.865 176.117 -0.153 0.000 1.088 356 I CA 1.178 62.381 61.300 -0.161 0.000 1.357 356 I CB -0.402 37.484 38.000 -0.191 0.000 1.051 356 I HN 0.188 nan 8.210 nan 0.000 0.409 357 A N 0.047 122.809 122.820 -0.098 0.000 1.933 357 A HA -0.237 4.119 4.320 0.059 0.000 0.218 357 A C 2.226 179.776 177.584 -0.056 0.000 1.175 357 A CA 1.754 53.749 52.037 -0.069 0.000 0.628 357 A CB -0.567 18.421 19.000 -0.020 0.000 0.814 357 A HN 0.453 nan 8.150 nan 0.000 0.444 358 E N -0.498 119.679 120.200 -0.038 0.000 2.107 358 E HA -0.048 4.337 4.350 0.059 0.000 0.191 358 E C 2.317 178.895 176.600 -0.036 0.000 0.982 358 E CA 0.759 57.151 56.400 -0.013 0.000 0.809 358 E CB -0.230 29.479 29.700 0.016 0.000 0.756 358 E HN 0.619 nan 8.360 nan 0.000 0.459 359 A N 1.163 123.941 122.820 -0.069 0.000 1.933 359 A HA -0.153 4.202 4.320 0.059 0.000 0.218 359 A C 2.165 179.664 177.584 -0.143 0.000 1.175 359 A CA 0.952 52.923 52.037 -0.110 0.000 0.628 359 A CB -0.587 18.347 19.000 -0.110 0.000 0.814 359 A HN 0.120 nan 8.150 nan 0.000 0.444 360 L N -0.793 120.336 121.223 -0.156 0.000 2.012 360 L HA -0.220 4.156 4.340 0.059 0.000 0.210 360 L C 2.621 179.443 176.870 -0.079 0.000 1.073 360 L CA 1.832 56.584 54.840 -0.147 0.000 0.748 360 L CB -0.481 41.475 42.059 -0.173 0.000 0.891 360 L HN 0.290 nan 8.230 nan 0.000 0.431 361 K N 0.131 120.501 120.400 -0.051 0.000 2.032 361 K HA -0.155 4.201 4.320 0.059 0.000 0.209 361 K C 2.027 178.627 176.600 0.000 0.000 1.048 361 K CA 2.099 58.379 56.287 -0.012 0.000 0.927 361 K CB -0.700 31.805 32.500 0.008 0.000 0.712 361 K HN 0.138 nan 8.250 nan 0.000 0.441 362 T N 0.258 114.804 114.554 -0.015 0.000 2.777 362 T HA -0.045 4.340 4.350 0.059 0.000 0.266 362 T C 1.735 176.425 174.700 -0.017 0.000 1.040 362 T CA 1.339 63.446 62.100 0.011 0.000 1.141 362 T CB -0.420 68.444 68.868 -0.007 0.000 0.868 362 T HN 0.381 nan 8.240 nan 0.000 0.444 363 A N 1.315 124.066 122.820 -0.116 0.000 1.902 363 A HA -0.157 4.199 4.320 0.059 0.000 0.217 363 A C 2.193 179.794 177.584 0.028 0.000 1.181 363 A CA 1.936 53.913 52.037 -0.100 0.000 0.623 363 A CB -0.621 18.295 19.000 -0.140 0.000 0.818 363 A HN 0.598 nan 8.150 nan 0.000 0.443 364 E N -0.285 119.923 120.200 0.012 0.000 2.058 364 E HA -0.151 4.235 4.350 0.059 0.000 0.194 364 E C 1.951 178.579 176.600 0.047 0.000 0.997 364 E CA 1.561 57.978 56.400 0.029 0.000 0.801 364 E CB -0.146 29.563 29.700 0.015 0.000 0.746 364 E HN 0.324 nan 8.360 nan 0.000 0.450 365 V N 0.519 120.469 119.914 0.060 0.000 2.287 365 V HA -0.267 3.889 4.120 0.059 0.000 0.248 365 V C 2.153 178.298 176.094 0.085 0.000 1.053 365 V CA 2.086 64.427 62.300 0.069 0.000 1.027 365 V CB -0.687 31.184 31.823 0.080 0.000 0.646 365 V HN 0.424 nan 8.190 nan 0.000 0.447 366 Y N 0.246 120.542 120.300 -0.006 0.000 2.224 366 Y HA -0.204 4.382 4.550 0.059 0.000 0.289 366 Y C 2.148 178.028 175.900 -0.034 0.000 1.146 366 Y CA 1.522 59.603 58.100 -0.031 0.000 1.182 366 Y CB -0.200 38.281 38.460 0.036 0.000 0.983 366 Y HN 0.157 nan 8.280 nan 0.000 0.524 367 L N -0.221 121.007 121.223 0.008 0.000 1.994 367 L HA -0.268 4.108 4.340 0.059 0.000 0.208 367 L C 2.148 178.971 176.870 -0.078 0.000 1.071 367 L CA 1.538 56.355 54.840 -0.040 0.000 0.745 367 L CB -0.738 41.357 42.059 0.059 0.000 0.892 367 L HN 0.171 nan 8.230 nan 0.000 0.431 368 N N -0.203 118.474 118.700 -0.038 0.000 2.205 368 N HA -0.172 4.604 4.740 0.059 0.000 0.186 368 N C 2.059 177.529 175.510 -0.066 0.000 1.015 368 N CA 1.662 54.691 53.050 -0.034 0.000 0.862 368 N CB -0.349 38.134 38.487 -0.007 0.000 0.986 368 N HN 0.399 nan 8.380 nan 0.000 0.429 369 S N -0.045 115.589 115.700 -0.109 0.000 2.436 369 S HA 0.087 4.593 4.470 0.059 0.000 0.228 369 S C 1.978 176.474 174.600 -0.175 0.000 1.014 369 S CA 0.161 58.289 58.200 -0.121 0.000 0.950 369 S CB -0.335 62.798 63.200 -0.110 0.000 0.784 369 S HN 0.204 nan 8.310 nan 0.000 0.504 370 L N 1.949 123.011 121.223 -0.270 0.000 2.027 370 L HA -0.052 4.324 4.340 0.059 0.000 0.206 370 L C 3.293 180.103 176.870 -0.100 0.000 1.074 370 L CA 1.668 56.376 54.840 -0.220 0.000 0.745 370 L CB -1.351 40.548 42.059 -0.267 0.000 0.898 370 L HN 0.589 nan 8.230 nan 0.000 0.433 371 T N -3.595 110.914 114.554 -0.074 0.000 2.881 371 T HA -0.163 4.222 4.350 0.059 0.000 0.270 371 T C 1.199 175.882 174.700 -0.030 0.000 1.068 371 T CA 1.451 63.530 62.100 -0.035 0.000 1.131 371 T CB -0.270 68.587 68.868 -0.019 0.000 0.871 371 T HN 0.178 nan 8.240 nan 0.000 0.479 372 D N 1.231 121.608 120.400 -0.038 0.000 2.340 372 D HA 0.155 4.830 4.640 0.059 0.000 0.217 372 D C 0.710 176.995 176.300 -0.025 0.000 1.081 372 D CA -0.036 53.949 54.000 -0.025 0.000 0.842 372 D CB -0.589 40.199 40.800 -0.019 0.000 0.934 372 D HN 0.315 nan 8.370 nan 0.000 0.511 373 N N 1.780 120.458 118.700 -0.037 0.000 2.702 373 N HA -0.207 4.568 4.740 0.059 0.000 0.255 373 N C -0.566 174.931 175.510 -0.021 0.000 0.983 373 N CA 0.636 53.668 53.050 -0.030 0.000 0.768 373 N CB -0.385 38.093 38.487 -0.015 0.000 0.918 373 N HN 0.332 nan 8.380 nan 0.000 0.540 374 Q N -0.208 119.575 119.800 -0.029 0.000 2.286 374 Q HA 0.600 4.976 4.340 0.059 0.000 0.250 374 Q C -2.140 173.853 176.000 -0.013 0.000 1.021 374 Q CA -1.203 54.592 55.803 -0.013 0.000 0.930 374 Q CB 0.814 29.547 28.738 -0.008 0.000 1.266 374 Q HN 0.284 nan 8.270 nan 0.000 0.491 375 P HA 0.229 nan 4.420 nan 0.000 0.292 375 P C -0.822 176.498 177.300 0.033 0.000 1.287 375 P CA -0.586 62.530 63.100 0.026 0.000 0.800 375 P CB 0.592 32.315 31.700 0.038 0.000 0.945 376 M N 6.488 126.116 119.600 0.046 0.000 2.303 376 M HA 0.187 4.703 4.480 0.059 0.000 0.350 376 M C -2.081 174.270 176.300 0.085 0.000 1.518 376 M CA -1.761 53.575 55.300 0.059 0.000 1.070 376 M CB -0.444 32.164 32.600 0.013 0.000 1.910 376 M HN 0.223 nan 8.290 nan 0.000 0.458 377 P HA 0.055 nan 4.420 nan 0.000 0.273 377 P C 0.336 177.663 177.300 0.045 0.000 1.250 377 P CA -0.375 62.775 63.100 0.083 0.000 0.793 377 P CB 0.463 32.228 31.700 0.108 0.000 1.011 378 V N -1.211 118.719 119.914 0.028 0.000 2.591 378 V HA -0.001 4.155 4.120 0.059 0.000 0.249 378 V C 0.704 176.548 176.094 -0.416 0.000 1.053 378 V CA 1.451 63.643 62.300 -0.181 0.000 1.068 378 V CB -0.928 30.839 31.823 -0.094 0.000 0.689 378 V HN 0.361 nan 8.190 nan 0.000 0.462 379 F N -0.303 119.725 119.950 0.130 0.000 2.565 379 F HA 0.454 5.021 4.527 0.067 0.000 0.313 379 F C 0.868 176.732 175.800 0.106 0.000 1.091 379 F CA -0.374 57.707 58.000 0.134 0.000 0.915 379 F CB 1.925 41.006 39.000 0.134 0.000 1.208 379 F HN -0.173 nan 8.300 nan 0.000 0.453 380 T N -1.454 113.268 114.554 0.279 0.000 3.092 380 T HA 0.412 4.798 4.350 0.059 0.000 0.258 380 T C -0.294 174.505 174.700 0.164 0.000 1.031 380 T CA -0.206 62.004 62.100 0.184 0.000 0.925 380 T CB -0.096 68.856 68.868 0.141 0.000 1.036 380 T HN 0.330 nan 8.240 nan 0.000 0.544 381 V N 1.950 121.986 119.914 0.204 0.000 3.007 381 V HA 0.701 4.856 4.120 0.059 0.000 0.311 381 V C -0.589 175.566 176.094 0.102 0.000 1.120 381 V CA -0.895 61.488 62.300 0.138 0.000 0.980 381 V CB 2.421 34.324 31.823 0.132 0.000 1.033 381 V HN 0.555 nan 8.190 nan 0.000 0.429 382 S N 3.726 119.460 115.700 0.055 0.000 2.481 382 S HA 0.347 4.852 4.470 0.059 0.000 0.276 382 S C 0.210 174.794 174.600 -0.026 0.000 1.247 382 S CA 0.201 58.409 58.200 0.013 0.000 1.053 382 S CB 1.003 64.213 63.200 0.017 0.000 0.925 382 S HN 1.477 nan 8.310 nan 0.000 0.491 383 V N 1.216 121.063 119.914 -0.111 0.000 3.398 383 V HA 0.509 4.665 4.120 0.059 0.000 0.298 383 V C 1.022 177.043 176.094 -0.121 0.000 1.496 383 V CA 0.065 62.279 62.300 -0.143 0.000 1.044 383 V CB -0.760 30.893 31.823 -0.284 0.000 0.880 383 V HN 0.888 nan 8.190 nan 0.000 0.443 384 G N 0.000 108.741 108.800 -0.098 0.000 5.446 384 G HA2 0.000 3.996 3.960 0.059 0.000 0.244 384 G HA3 0.000 3.996 3.960 0.059 0.000 0.244 384 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925