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 3cas_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.278 176.300 -0.036 0.000 2.045 2 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 3 L N 1.687 122.898 121.223 -0.020 0.000 2.540 3 L HA 0.177 4.517 4.340 0.000 0.000 0.276 3 L C 0.711 177.513 176.870 -0.112 0.000 1.212 3 L CA 0.638 55.460 54.840 -0.031 0.000 0.893 3 L CB 0.291 42.411 42.059 0.101 0.000 1.138 3 L HN 0.404 nan 8.230 nan 0.000 0.491 4 S N 1.379 116.856 115.700 -0.372 0.000 2.638 4 S HA 0.623 5.094 4.470 0.000 0.000 0.274 4 S C 0.420 174.454 174.600 -0.944 0.000 1.157 4 S CA -0.309 57.615 58.200 -0.461 0.000 0.826 4 S CB 1.683 64.772 63.200 -0.186 0.000 1.139 4 S HN 0.571 nan 8.310 nan 0.000 0.474 5 A N 0.837 123.243 122.820 -0.690 0.000 1.978 5 A HA 0.237 4.557 4.320 0.000 0.000 0.220 5 A C 2.149 179.723 177.584 -0.016 0.000 1.170 5 A CA 1.982 53.741 52.037 -0.465 0.000 0.636 5 A CB -1.427 17.575 19.000 0.004 0.000 0.810 5 A HN 1.492 nan 8.150 nan 0.000 0.448 6 A N -1.772 121.018 122.820 -0.050 0.000 2.021 6 A HA 0.319 4.639 4.320 0.000 0.000 0.216 6 A C 1.370 178.908 177.584 -0.077 0.000 1.163 6 A CA 1.253 53.287 52.037 -0.006 0.000 0.676 6 A CB -0.140 18.854 19.000 -0.010 0.000 0.818 6 A HN 0.639 nan 8.150 nan 0.000 0.453 7 S N 0.580 116.202 115.700 -0.129 0.000 2.652 7 S HA 0.431 4.901 4.470 0.000 0.000 0.252 7 S C -0.435 174.055 174.600 -0.183 0.000 1.219 7 S CA -0.620 57.476 58.200 -0.173 0.000 1.151 7 S CB 0.003 63.138 63.200 -0.108 0.000 1.080 7 S HN 0.572 nan 8.310 nan 0.000 0.481 8 H N 2.725 121.679 119.070 -0.194 0.000 2.767 8 H HA 0.426 4.983 4.556 0.000 0.000 0.235 8 H C -0.363 174.928 175.328 -0.061 0.000 1.256 8 H CA -0.684 55.260 56.048 -0.173 0.000 0.957 8 H CB -0.236 29.342 29.762 -0.308 0.000 2.117 8 H HN 0.366 nan 8.280 nan 0.000 0.602 9 R N 1.791 122.211 120.500 -0.132 0.000 2.349 9 R HA 0.508 4.848 4.340 0.000 0.000 0.299 9 R C 0.314 176.589 176.300 -0.042 0.000 1.027 9 R CA -0.611 55.436 56.100 -0.089 0.000 0.958 9 R CB 1.885 32.123 30.300 -0.103 0.000 1.047 9 R HN 0.403 nan 8.270 nan 0.000 0.468 10 I N -0.140 120.410 120.570 -0.033 0.000 2.648 10 I HA 0.619 4.789 4.170 0.000 0.000 0.304 10 I C -2.362 173.742 176.117 -0.022 0.000 1.009 10 I CA -3.114 58.172 61.300 -0.022 0.000 1.114 10 I CB 2.063 40.054 38.000 -0.015 0.000 1.293 10 I HN 0.389 nan 8.210 nan 0.000 0.449 11 P HA 0.289 nan 4.420 nan 0.000 0.275 11 P C -1.085 176.220 177.300 0.009 0.000 1.227 11 P CA -0.088 63.012 63.100 0.000 0.000 0.781 11 P CB 1.422 33.122 31.700 -0.002 0.000 0.906 12 L N 1.784 123.023 121.223 0.026 0.000 2.334 12 L HA 0.251 4.592 4.340 0.000 0.000 0.270 12 L C 1.967 178.859 176.870 0.037 0.000 1.018 12 L CA -0.539 54.325 54.840 0.040 0.000 0.811 12 L CB 1.567 43.669 42.059 0.071 0.000 1.271 12 L HN 0.379 nan 8.230 nan 0.000 0.443 13 S N -1.117 114.607 115.700 0.041 0.000 2.474 13 S HA -0.156 4.314 4.470 0.000 0.000 0.235 13 S C 0.973 175.601 174.600 0.047 0.000 0.997 13 S CA 1.044 59.267 58.200 0.039 0.000 0.949 13 S CB -0.425 62.799 63.200 0.041 0.000 0.766 13 S HN 0.835 nan 8.310 nan 0.000 0.517 14 D N 0.200 120.633 120.400 0.055 0.000 2.340 14 D HA 0.282 4.922 4.640 0.000 0.000 0.220 14 D C 1.392 177.713 176.300 0.035 0.000 1.039 14 D CA 0.579 54.612 54.000 0.055 0.000 0.866 14 D CB -0.519 40.313 40.800 0.054 0.000 0.913 14 D HN 0.565 nan 8.370 nan 0.000 0.523 15 G N -0.503 108.315 108.800 0.031 0.000 2.195 15 G HA2 -0.255 3.705 3.960 0.000 0.000 0.224 15 G HA3 -0.255 3.705 3.960 0.000 0.000 0.224 15 G C 0.275 175.189 174.900 0.024 0.000 0.990 15 G CA -0.131 44.983 45.100 0.022 0.000 0.639 15 G HN 0.386 nan 8.290 nan 0.000 0.514 16 N N 0.490 119.213 118.700 0.038 0.000 2.476 16 N HA 0.711 5.452 4.740 0.000 0.000 0.287 16 N C 0.338 175.892 175.510 0.074 0.000 1.262 16 N CA 0.593 53.678 53.050 0.059 0.000 0.980 16 N CB 1.394 39.928 38.487 0.077 0.000 1.163 16 N HN 0.775 nan 8.380 nan 0.000 0.592 17 S N -0.946 114.818 115.700 0.107 0.000 2.595 17 S HA 0.693 5.163 4.470 0.000 0.000 0.281 17 S C -0.726 173.903 174.600 0.048 0.000 1.117 17 S CA -0.873 57.362 58.200 0.060 0.000 0.873 17 S CB 1.628 64.841 63.200 0.021 0.000 1.108 17 S HN 0.522 nan 8.310 nan 0.000 0.477 18 I N 1.247 121.735 120.570 -0.137 0.000 2.569 18 I HA 0.499 4.670 4.170 0.000 0.000 0.290 18 I C -2.978 172.938 176.117 -0.334 0.000 1.088 18 I CA -2.805 58.176 61.300 -0.533 0.000 1.047 18 I CB 2.564 40.168 38.000 -0.660 0.000 1.237 18 I HN 0.445 nan 8.210 nan 0.000 0.421 19 P HA 0.142 nan 4.420 nan 0.000 0.267 19 P C 0.731 178.141 177.300 0.182 0.000 1.209 19 P CA 0.253 63.360 63.100 0.012 0.000 0.763 19 P CB 0.663 32.441 31.700 0.130 0.000 0.816 20 I N 3.663 124.387 120.570 0.257 0.000 2.800 20 I HA -0.095 4.076 4.170 0.000 0.000 0.266 20 I C 0.760 176.985 176.117 0.181 0.000 1.249 20 I CA 1.024 62.437 61.300 0.189 0.000 1.458 20 I CB 0.081 38.178 38.000 0.162 0.000 1.093 20 I HN 0.302 nan 8.210 nan 0.000 0.466 21 I N -0.316 120.410 120.570 0.261 0.000 2.647 21 I HA 0.611 4.782 4.170 0.000 0.000 0.295 21 I C -0.205 176.045 176.117 0.222 0.000 1.078 21 I CA -0.530 60.866 61.300 0.161 0.000 1.048 21 I CB 1.727 39.752 38.000 0.042 0.000 1.239 21 I HN -0.082 nan 8.210 nan 0.000 0.421 22 G N 5.803 114.641 108.800 0.064 0.000 2.725 22 G HA2 0.564 4.524 3.960 0.000 0.000 0.288 22 G HA3 0.564 4.524 3.960 0.000 0.000 0.288 22 G C -2.217 172.781 174.900 0.162 0.000 1.399 22 G CA -0.756 44.315 45.100 -0.048 0.000 0.859 22 G HN 0.559 nan 8.290 nan 0.000 0.479 23 L N 1.247 122.536 121.223 0.111 0.000 2.272 23 L HA 0.729 5.069 4.340 0.000 0.000 0.289 23 L C 0.800 177.705 176.870 0.058 0.000 1.032 23 L CA -0.185 54.667 54.840 0.019 0.000 0.810 23 L CB 1.017 42.960 42.059 -0.193 0.000 1.205 23 L HN 0.687 nan 8.230 nan 0.000 0.422 24 G N 1.812 110.652 108.800 0.066 0.000 2.476 24 G HA2 0.423 4.383 3.960 0.000 0.000 0.269 24 G HA3 0.423 4.383 3.960 0.000 0.000 0.269 24 G C 0.336 175.301 174.900 0.110 0.000 1.195 24 G CA 0.284 45.437 45.100 0.089 0.000 0.843 24 G HN 0.777 nan 8.290 nan 0.000 0.545 25 T N -2.083 112.572 114.554 0.168 0.000 3.275 25 T HA 0.169 4.519 4.350 0.000 0.000 0.298 25 T C -0.081 174.612 174.700 -0.012 0.000 0.988 25 T CA -0.417 61.804 62.100 0.203 0.000 0.936 25 T CB -0.412 68.672 68.868 0.360 0.000 1.159 25 T HN 0.427 nan 8.240 nan 0.000 0.519 26 Y N 2.260 122.308 120.300 -0.421 0.000 2.377 26 Y HA 0.582 5.132 4.550 0.000 0.000 0.330 26 Y C -0.166 175.404 175.900 -0.550 0.000 1.108 26 Y CA -0.357 57.257 58.100 -0.811 0.000 1.308 26 Y CB 0.859 38.635 38.460 -1.140 0.000 1.216 26 Y HN 0.226 nan 8.280 nan 0.000 0.518 27 S N 5.295 120.129 115.700 -1.444 0.000 2.566 27 S HA 0.157 4.627 4.470 0.000 0.000 0.273 27 S C -1.342 172.697 174.600 -0.934 0.000 1.157 27 S CA -0.942 56.649 58.200 -1.015 0.000 0.938 27 S CB 0.717 63.558 63.200 -0.598 0.000 1.087 27 S HN 0.844 nan 8.310 nan 0.000 0.474 28 E N 4.975 124.811 120.200 -0.607 0.000 2.752 28 E HA -0.008 4.342 4.350 0.000 0.000 0.241 28 E C -1.661 174.843 176.600 -0.160 0.000 1.016 28 E CA -0.955 55.294 56.400 -0.252 0.000 0.952 28 E CB 0.522 30.194 29.700 -0.045 0.000 0.921 28 E HN 0.299 nan 8.360 nan 0.000 0.515 29 P HA -0.274 nan 4.420 nan 0.000 0.215 29 P C 0.998 178.297 177.300 -0.002 0.000 1.163 29 P CA 1.594 64.673 63.100 -0.035 0.000 0.894 29 P CB 0.113 31.826 31.700 0.022 0.000 0.791 30 K N 0.002 120.414 120.400 0.021 0.000 2.020 30 K HA -0.158 4.163 4.320 0.000 0.000 0.212 30 K C 1.649 178.258 176.600 0.015 0.000 1.050 30 K CA 2.359 58.663 56.287 0.028 0.000 0.929 30 K CB -0.435 32.090 32.500 0.042 0.000 0.714 30 K HN 0.202 nan 8.250 nan 0.000 0.443 31 S N -0.541 115.162 115.700 0.004 0.000 2.572 31 S HA 0.110 4.580 4.470 0.000 0.000 0.228 31 S C -0.111 174.488 174.600 -0.002 0.000 0.963 31 S CA -0.653 57.548 58.200 0.002 0.000 0.939 31 S CB 0.577 63.778 63.200 0.002 0.000 0.804 31 S HN 0.094 nan 8.310 nan 0.000 0.480 32 T N 5.674 120.224 114.554 -0.006 0.000 2.749 32 T HA 0.475 4.825 4.350 0.000 0.000 0.287 32 T C -2.565 172.148 174.700 0.021 0.000 0.970 32 T CA -1.260 60.848 62.100 0.015 0.000 0.980 32 T CB 1.309 70.186 68.868 0.016 0.000 0.924 32 T HN 0.253 nan 8.240 nan 0.000 0.456 33 P HA 0.148 nan 4.420 nan 0.000 0.268 33 P C -0.368 176.928 177.300 -0.005 0.000 1.205 33 P CA -0.562 62.542 63.100 0.006 0.000 0.771 33 P CB 0.666 32.366 31.700 0.000 0.000 0.858 34 K N 1.373 121.770 120.400 -0.005 0.000 2.436 34 K HA 0.239 4.560 4.320 0.000 0.000 0.275 34 K C 1.547 178.122 176.600 -0.042 0.000 0.999 34 K CA 0.800 57.082 56.287 -0.008 0.000 0.980 34 K CB -0.442 32.066 32.500 0.013 0.000 0.919 34 K HN 0.887 nan 8.250 nan 0.000 0.484 35 G N 1.169 109.924 108.800 -0.075 0.000 2.241 35 G HA2 -0.382 3.578 3.960 0.000 0.000 0.244 35 G HA3 -0.382 3.578 3.960 0.000 0.000 0.244 35 G C 1.145 175.932 174.900 -0.188 0.000 0.998 35 G CA 0.799 45.830 45.100 -0.114 0.000 0.621 35 G HN 0.650 nan 8.290 nan 0.000 0.519 36 A N -0.158 122.542 122.820 -0.200 0.000 1.908 36 A HA 0.015 4.335 4.320 0.000 0.000 0.218 36 A C 2.763 179.907 177.584 -0.734 0.000 1.181 36 A CA 2.698 54.536 52.037 -0.331 0.000 0.627 36 A CB -1.257 17.643 19.000 -0.166 0.000 0.818 36 A HN 1.582 nan 8.150 nan 0.000 0.445 37 C N -0.766 118.115 119.300 -0.698 0.000 2.436 37 C HA 0.078 4.539 4.460 0.000 0.000 0.277 37 C C 3.172 177.857 174.990 -0.509 0.000 1.241 37 C CA 1.338 59.864 59.018 -0.820 0.000 1.721 37 C CB -1.379 26.201 27.740 -0.267 0.000 2.043 37 C HN 0.696 nan 8.230 nan 0.000 0.472 38 A N -0.106 122.514 122.820 -0.334 0.000 1.883 38 A HA -0.179 4.142 4.320 0.000 0.000 0.217 38 A C 2.312 179.759 177.584 -0.228 0.000 1.186 38 A CA 2.839 54.735 52.037 -0.234 0.000 0.624 38 A CB -1.515 17.377 19.000 -0.180 0.000 0.822 38 A HN 0.649 nan 8.150 nan 0.000 0.444 39 T N 0.115 114.520 114.554 -0.249 0.000 2.720 39 T HA -0.124 4.226 4.350 0.000 0.000 0.268 39 T C 2.251 176.815 174.700 -0.226 0.000 1.037 39 T CA 1.761 63.738 62.100 -0.204 0.000 1.144 39 T CB -0.348 68.408 68.868 -0.186 0.000 0.864 39 T HN 0.501 nan 8.240 nan 0.000 0.444 40 S N 0.806 116.294 115.700 -0.353 0.000 2.368 40 S HA -0.070 4.400 4.470 0.000 0.000 0.225 40 S C 2.332 176.800 174.600 -0.220 0.000 1.030 40 S CA 0.785 58.801 58.200 -0.307 0.000 0.999 40 S CB -0.463 62.432 63.200 -0.508 0.000 0.844 40 S HN 0.292 nan 8.310 nan 0.000 0.459 41 V N 2.088 121.875 119.914 -0.211 0.000 2.407 41 V HA -0.185 3.935 4.120 0.000 0.000 0.248 41 V C 2.252 178.278 176.094 -0.113 0.000 1.055 41 V CA 1.574 63.793 62.300 -0.134 0.000 1.049 41 V CB -0.556 31.211 31.823 -0.093 0.000 0.662 41 V HN 0.433 nan 8.190 nan 0.000 0.455 42 K N -0.251 120.080 120.400 -0.114 0.000 2.057 42 K HA -0.102 4.218 4.320 0.000 0.000 0.206 42 K C 2.091 178.646 176.600 -0.076 0.000 1.050 42 K CA 1.292 57.530 56.287 -0.082 0.000 0.935 42 K CB -0.378 32.075 32.500 -0.080 0.000 0.715 42 K HN 0.330 nan 8.250 nan 0.000 0.439 43 V N 1.473 121.331 119.914 -0.093 0.000 2.407 43 V HA -0.241 3.879 4.120 0.000 0.000 0.248 43 V C 2.335 178.381 176.094 -0.080 0.000 1.055 43 V CA 1.975 64.231 62.300 -0.073 0.000 1.049 43 V CB -0.613 31.168 31.823 -0.071 0.000 0.662 43 V HN 0.347 nan 8.190 nan 0.000 0.455 44 A N -0.138 122.588 122.820 -0.157 0.000 1.902 44 A HA -0.148 4.172 4.320 0.000 0.000 0.217 44 A C 2.178 179.737 177.584 -0.043 0.000 1.181 44 A CA 1.765 53.643 52.037 -0.265 0.000 0.623 44 A CB -0.471 18.172 19.000 -0.594 0.000 0.818 44 A HN 0.502 nan 8.150 nan 0.000 0.443 45 I N -0.283 120.267 120.570 -0.033 0.000 2.252 45 I HA -0.196 3.974 4.170 0.000 0.000 0.245 45 I C 1.701 177.817 176.117 -0.001 0.000 1.102 45 I CA 1.271 62.581 61.300 0.016 0.000 1.385 45 I CB -0.388 37.620 38.000 0.013 0.000 1.064 45 I HN 0.231 nan 8.210 nan 0.000 0.414 46 D N 0.423 120.814 120.400 -0.015 0.000 2.178 46 D HA -0.135 4.505 4.640 0.000 0.000 0.201 46 D C 2.169 178.459 176.300 -0.016 0.000 0.980 46 D CA 1.413 55.407 54.000 -0.010 0.000 0.842 46 D CB -0.224 40.570 40.800 -0.010 0.000 0.948 46 D HN 0.264 nan 8.370 nan 0.000 0.472 47 T N -1.206 113.328 114.554 -0.033 0.000 2.904 47 T HA 0.128 4.478 4.350 0.000 0.000 0.267 47 T C 1.589 176.115 174.700 -0.290 0.000 1.059 47 T CA 1.463 63.517 62.100 -0.077 0.000 1.137 47 T CB 0.240 69.103 68.868 -0.008 0.000 0.879 47 T HN 0.366 nan 8.240 nan 0.000 0.467 48 G N -0.709 107.888 108.800 -0.338 0.000 2.613 48 G HA2 -0.101 3.859 3.960 0.000 0.000 0.199 48 G HA3 -0.101 3.859 3.960 0.000 0.000 0.199 48 G C -0.161 174.530 174.900 -0.349 0.000 0.991 48 G CA -0.804 44.050 45.100 -0.411 0.000 0.756 48 G HN 0.403 nan 8.290 nan 0.000 0.515 49 Y N 1.176 121.182 120.300 -0.491 0.000 2.497 49 Y HA 0.540 5.090 4.550 0.000 0.000 0.334 49 Y C 1.658 177.614 175.900 0.094 0.000 1.199 49 Y CA 0.191 58.254 58.100 -0.061 0.000 1.425 49 Y CB 0.654 39.098 38.460 -0.026 0.000 1.291 49 Y HN -0.034 nan 8.280 nan 0.000 0.562 50 R N 1.120 121.848 120.500 0.380 0.000 2.566 50 R HA 0.094 4.434 4.340 0.000 0.000 0.388 50 R C -0.894 175.631 176.300 0.376 0.000 0.989 50 R CA -0.136 56.136 56.100 0.287 0.000 1.164 50 R CB 0.020 30.430 30.300 0.183 0.000 1.459 50 R HN 0.807 nan 8.270 nan 0.000 0.553 51 H N 0.207 119.462 119.070 0.307 0.000 2.689 51 H HA 0.449 5.005 4.556 0.000 0.000 0.346 51 H C -1.041 174.471 175.328 0.306 0.000 1.037 51 H CA -0.672 55.558 56.048 0.303 0.000 1.234 51 H CB 1.382 31.251 29.762 0.180 0.000 1.572 51 H HN -0.172 nan 8.280 nan 0.000 0.524 52 I N 4.306 125.262 120.570 0.644 0.000 2.466 52 I HA 0.119 4.289 4.170 0.000 0.000 0.289 52 I C -0.618 175.730 176.117 0.384 0.000 1.026 52 I CA -0.505 61.040 61.300 0.408 0.000 1.078 52 I CB 1.589 39.835 38.000 0.410 0.000 1.249 52 I HN 0.742 nan 8.210 nan 0.000 0.429 53 D N 4.040 124.569 120.400 0.216 0.000 2.303 53 D HA 0.680 5.320 4.640 0.000 0.000 0.236 53 D C -0.000 176.430 176.300 0.217 0.000 1.068 53 D CA -0.097 53.993 54.000 0.149 0.000 0.830 53 D CB 1.581 42.469 40.800 0.146 0.000 1.109 53 D HN 0.774 nan 8.370 nan 0.000 0.496 54 G N 1.502 110.366 108.800 0.107 0.000 2.949 54 G HA2 0.830 4.790 3.960 0.000 0.000 0.285 54 G HA3 0.830 4.790 3.960 0.000 0.000 0.285 54 G C -1.546 173.272 174.900 -0.138 0.000 1.395 54 G CA -0.637 44.603 45.100 0.233 0.000 0.901 54 G HN 0.728 nan 8.290 nan 0.000 0.519 55 A N -1.657 120.923 122.820 -0.400 0.000 2.577 55 A HA 0.546 4.866 4.320 0.000 0.000 0.297 55 A C -0.180 177.251 177.584 -0.255 0.000 1.060 55 A CA -0.411 51.301 52.037 -0.541 0.000 0.697 55 A CB 0.634 18.861 19.000 -1.288 0.000 1.281 55 A HN 1.258 nan 8.150 nan 0.000 0.402 56 Y N 2.735 122.968 120.300 -0.112 0.000 2.207 56 Y HA -0.210 4.340 4.550 0.000 0.000 0.287 56 Y C 1.872 177.751 175.900 -0.035 0.000 1.156 56 Y CA 2.689 60.780 58.100 -0.015 0.000 1.182 56 Y CB -0.031 38.453 38.460 0.039 0.000 0.979 56 Y HN 0.689 nan 8.280 nan 0.000 0.521 57 I N -2.789 117.701 120.570 -0.132 0.000 3.334 57 I HA -0.200 3.970 4.170 0.000 0.000 0.282 57 I C 1.159 177.296 176.117 0.032 0.000 1.313 57 I CA 1.027 62.222 61.300 -0.175 0.000 1.396 57 I CB -0.892 36.879 38.000 -0.383 0.000 1.054 57 I HN 0.213 nan 8.210 nan 0.000 0.495 58 Y N 1.675 121.931 120.300 -0.075 0.000 2.583 58 Y HA 0.020 4.570 4.550 0.000 0.000 0.293 58 Y C 1.007 176.862 175.900 -0.075 0.000 1.157 58 Y CA -0.240 57.855 58.100 -0.009 0.000 1.315 58 Y CB -0.026 38.459 38.460 0.042 0.000 1.021 58 Y HN 0.385 nan 8.280 nan 0.000 0.536 59 Q N -0.092 119.702 119.800 -0.010 0.000 2.416 59 Q HA -0.279 4.061 4.340 0.000 0.000 0.235 59 Q C -0.057 175.971 176.000 0.047 0.000 0.773 59 Q CA 1.023 56.785 55.803 -0.068 0.000 1.286 59 Q CB -1.818 26.912 28.738 -0.014 0.000 1.556 59 Q HN 0.663 nan 8.270 nan 0.000 0.650 60 N N -1.087 117.631 118.700 0.030 0.000 2.194 60 N HA 0.122 4.863 4.740 0.000 0.000 0.231 60 N C 0.709 176.119 175.510 -0.166 0.000 1.247 60 N CA 0.183 53.172 53.050 -0.103 0.000 0.884 60 N CB 0.285 38.737 38.487 -0.057 0.000 1.146 60 N HN 0.235 nan 8.380 nan 0.000 0.516 61 E N 0.759 120.957 120.200 -0.003 0.000 2.160 61 E HA -0.270 4.080 4.350 0.000 0.000 0.195 61 E C 1.449 178.026 176.600 -0.039 0.000 0.991 61 E CA 1.468 57.878 56.400 0.017 0.000 0.810 61 E CB -0.095 29.677 29.700 0.120 0.000 0.742 61 E HN 0.630 nan 8.360 nan 0.000 0.466 62 H N -0.394 118.661 119.070 -0.023 0.000 2.423 62 H HA -0.034 4.523 4.556 0.000 0.000 0.297 62 H C 1.488 176.785 175.328 -0.052 0.000 1.075 62 H CA 1.261 57.289 56.048 -0.034 0.000 1.342 62 H CB -0.289 29.462 29.762 -0.018 0.000 1.395 62 H HN 0.291 nan 8.280 nan 0.000 0.530 63 E N 0.783 120.612 120.200 -0.618 0.000 2.106 63 E HA -0.057 4.293 4.350 0.000 0.000 0.192 63 E C 2.544 179.013 176.600 -0.218 0.000 0.984 63 E CA 0.968 57.138 56.400 -0.383 0.000 0.806 63 E CB 0.237 29.682 29.700 -0.426 0.000 0.750 63 E HN 0.243 nan 8.360 nan 0.000 0.458 64 V N 0.892 120.692 119.914 -0.189 0.000 2.261 64 V HA -0.216 3.904 4.120 0.000 0.000 0.246 64 V C 2.408 178.400 176.094 -0.169 0.000 1.047 64 V CA 2.087 64.302 62.300 -0.142 0.000 1.015 64 V CB -1.039 30.713 31.823 -0.118 0.000 0.642 64 V HN 0.400 nan 8.190 nan 0.000 0.446 65 G N -0.964 107.722 108.800 -0.190 0.000 2.442 65 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 65 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 65 G C 1.512 176.344 174.900 -0.113 0.000 1.141 65 G CA 1.022 46.020 45.100 -0.171 0.000 0.763 65 G HN 0.577 nan 8.290 nan 0.000 0.554 66 E N 0.389 120.533 120.200 -0.094 0.000 2.049 66 E HA -0.149 4.201 4.350 0.000 0.000 0.198 66 E C 2.826 179.381 176.600 -0.076 0.000 1.007 66 E CA 1.203 57.560 56.400 -0.071 0.000 0.809 66 E CB -0.258 29.400 29.700 -0.070 0.000 0.749 66 E HN 0.352 nan 8.360 nan 0.000 0.450 67 A N 0.900 123.665 122.820 -0.092 0.000 1.877 67 A HA -0.161 4.159 4.320 0.000 0.000 0.216 67 A C 2.196 179.741 177.584 -0.065 0.000 1.186 67 A CA 1.397 53.384 52.037 -0.082 0.000 0.620 67 A CB -0.649 18.293 19.000 -0.097 0.000 0.822 67 A HN 0.336 nan 8.150 nan 0.000 0.443 68 I N -0.885 119.641 120.570 -0.072 0.000 2.226 68 I HA -0.282 3.888 4.170 0.000 0.000 0.245 68 I C 2.780 178.864 176.117 -0.055 0.000 1.100 68 I CA 1.467 62.732 61.300 -0.058 0.000 1.374 68 I CB -0.328 37.623 38.000 -0.082 0.000 1.057 68 I HN 0.298 nan 8.210 nan 0.000 0.413 69 R N 0.314 120.775 120.500 -0.065 0.000 2.115 69 R HA -0.182 4.158 4.340 0.000 0.000 0.230 69 R C 2.206 178.483 176.300 -0.040 0.000 1.111 69 R CA 1.261 57.328 56.100 -0.054 0.000 0.976 69 R CB -0.268 29.997 30.300 -0.057 0.000 0.870 69 R HN 0.435 nan 8.270 nan 0.000 0.445 70 E N 0.993 121.169 120.200 -0.040 0.000 2.077 70 E HA -0.182 4.168 4.350 0.000 0.000 0.193 70 E C 1.472 178.056 176.600 -0.026 0.000 0.989 70 E CA 1.060 57.440 56.400 -0.033 0.000 0.800 70 E CB 0.262 29.939 29.700 -0.038 0.000 0.746 70 E HN 0.007 nan 8.360 nan 0.000 0.452 71 K N 0.434 120.818 120.400 -0.026 0.000 2.148 71 K HA -0.077 4.243 4.320 0.000 0.000 0.204 71 K C 2.124 178.718 176.600 -0.010 0.000 1.050 71 K CA 0.795 57.073 56.287 -0.016 0.000 0.942 71 K CB -0.199 32.294 32.500 -0.012 0.000 0.724 71 K HN 0.353 nan 8.250 nan 0.000 0.446 72 I N 0.674 121.236 120.570 -0.014 0.000 2.286 72 I HA -0.207 3.963 4.170 0.000 0.000 0.245 72 I C 2.350 178.461 176.117 -0.010 0.000 1.104 72 I CA 0.950 62.244 61.300 -0.010 0.000 1.397 72 I CB -0.362 37.627 38.000 -0.018 0.000 1.072 72 I HN 0.004 nan 8.210 nan 0.000 0.417 73 A N 0.378 123.190 122.820 -0.015 0.000 1.933 73 A HA -0.225 4.095 4.320 0.000 0.000 0.218 73 A C 2.183 179.761 177.584 -0.009 0.000 1.175 73 A CA 1.631 53.660 52.037 -0.013 0.000 0.628 73 A CB -0.544 18.446 19.000 -0.016 0.000 0.814 73 A HN 0.433 nan 8.150 nan 0.000 0.444 74 E N -1.864 118.331 120.200 -0.010 0.000 2.204 74 E HA 0.109 4.460 4.350 0.000 0.000 0.194 74 E C 1.241 177.839 176.600 -0.003 0.000 0.989 74 E CA 0.535 56.931 56.400 -0.007 0.000 0.824 74 E CB -0.150 29.546 29.700 -0.008 0.000 0.756 74 E HN 0.789 nan 8.360 nan 0.000 0.477 75 G N 1.002 109.801 108.800 -0.001 0.000 2.134 75 G HA2 -0.228 3.732 3.960 0.000 0.000 0.209 75 G HA3 -0.228 3.732 3.960 0.000 0.000 0.209 75 G C 0.950 175.854 174.900 0.006 0.000 0.993 75 G CA 0.363 45.464 45.100 0.002 0.000 0.669 75 G HN 0.005 nan 8.290 nan 0.000 0.519 76 K N -0.051 120.352 120.400 0.005 0.000 2.103 76 K HA 0.247 4.567 4.320 0.000 0.000 0.204 76 K C 1.367 177.976 176.600 0.015 0.000 1.052 76 K CA 1.964 58.256 56.287 0.009 0.000 0.945 76 K CB -0.172 32.332 32.500 0.006 0.000 0.722 76 K HN 1.312 nan 8.250 nan 0.000 0.443 77 V N -2.603 117.320 119.914 0.015 0.000 3.232 77 V HA 0.536 4.656 4.120 0.000 0.000 0.303 77 V C -0.909 175.197 176.094 0.020 0.000 1.311 77 V CA -1.362 60.952 62.300 0.023 0.000 1.061 77 V CB 2.050 33.893 31.823 0.033 0.000 1.085 77 V HN -0.039 nan 8.190 nan 0.000 0.447 78 R N -0.011 120.504 120.500 0.026 0.000 2.758 78 R HA 0.604 4.945 4.340 0.000 0.000 0.265 78 R C 0.943 177.263 176.300 0.032 0.000 1.016 78 R CA -0.865 55.251 56.100 0.025 0.000 1.040 78 R CB 1.239 31.556 30.300 0.028 0.000 1.152 78 R HN 0.849 nan 8.270 nan 0.000 0.503 79 R N 1.895 122.412 120.500 0.029 0.000 2.117 79 R HA -0.186 4.154 4.340 0.000 0.000 0.243 79 R C 1.594 177.937 176.300 0.071 0.000 1.143 79 R CA 2.239 58.355 56.100 0.025 0.000 0.968 79 R CB -0.203 30.111 30.300 0.023 0.000 0.863 79 R HN 0.758 nan 8.270 nan 0.000 0.444 80 E N -0.382 119.874 120.200 0.093 0.000 2.268 80 E HA -0.177 4.174 4.350 0.000 0.000 0.195 80 E C 0.441 177.099 176.600 0.097 0.000 0.995 80 E CA 1.276 57.743 56.400 0.111 0.000 0.836 80 E CB -0.197 29.551 29.700 0.080 0.000 0.763 80 E HN 0.417 nan 8.360 nan 0.000 0.491 81 D N 0.606 121.053 120.400 0.078 0.000 2.323 81 D HA 0.073 4.714 4.640 0.000 0.000 0.209 81 D C 0.580 176.947 176.300 0.111 0.000 0.973 81 D CA 0.355 54.402 54.000 0.077 0.000 0.874 81 D CB 0.409 41.243 40.800 0.056 0.000 0.930 81 D HN 0.186 nan 8.370 nan 0.000 0.521 82 I N 0.676 121.318 120.570 0.119 0.000 2.437 82 I HA 0.235 4.405 4.170 0.000 0.000 0.298 82 I C -0.483 175.763 176.117 0.214 0.000 0.984 82 I CA -0.802 60.594 61.300 0.161 0.000 1.214 82 I CB 1.229 39.293 38.000 0.106 0.000 1.365 82 I HN -0.233 nan 8.210 nan 0.000 0.469 83 F N 7.783 127.798 119.950 0.107 0.000 2.445 83 F HA 0.389 4.916 4.527 0.000 0.000 0.348 83 F C -1.084 174.792 175.800 0.128 0.000 1.125 83 F CA -0.757 57.279 58.000 0.060 0.000 0.983 83 F CB 0.843 39.802 39.000 -0.067 0.000 1.198 83 F HN 0.330 nan 8.300 nan 0.000 0.436 84 Y N 6.286 126.557 120.300 -0.048 0.000 2.377 84 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 84 Y C -1.076 174.824 175.900 -0.001 0.000 1.011 84 Y CA -1.363 56.779 58.100 0.070 0.000 1.093 84 Y CB 1.273 39.726 38.460 -0.012 0.000 1.201 84 Y HN 0.758 nan 8.280 nan 0.000 0.455 85 C N 6.032 124.857 119.300 -0.792 0.000 2.345 85 C HA 0.939 5.399 4.460 0.000 0.000 0.323 85 C C 0.270 174.811 174.990 -0.748 0.000 1.276 85 C CA 0.098 58.833 59.018 -0.472 0.000 1.543 85 C CB -0.594 27.160 27.740 0.023 0.000 2.211 85 C HN 1.097 nan 8.230 nan 0.000 0.493 86 G N 4.254 112.913 108.800 -0.234 0.000 2.568 86 G HA2 0.748 4.708 3.960 0.000 0.000 0.313 86 G HA3 0.748 4.708 3.960 0.000 0.000 0.313 86 G C -1.653 173.247 174.900 0.001 0.000 1.227 86 G CA -0.570 44.569 45.100 0.066 0.000 0.979 86 G HN 0.821 nan 8.290 nan 0.000 0.486 87 K N -0.398 119.966 120.400 -0.060 0.000 2.469 87 K HA 0.434 4.755 4.320 0.000 0.000 0.254 87 K C -1.658 174.777 176.600 -0.275 0.000 0.939 87 K CA -0.889 55.227 56.287 -0.284 0.000 0.812 87 K CB 2.941 35.360 32.500 -0.134 0.000 1.301 87 K HN 0.294 nan 8.250 nan 0.000 0.433 88 L N 3.145 124.110 121.223 -0.430 0.000 2.255 88 L HA 0.304 4.644 4.340 0.000 0.000 0.289 88 L C -0.419 176.547 176.870 0.160 0.000 1.046 88 L CA -0.181 54.577 54.840 -0.137 0.000 0.816 88 L CB 0.346 42.249 42.059 -0.260 0.000 1.197 88 L HN 0.659 nan 8.230 nan 0.000 0.427 89 W N 4.989 126.287 121.300 -0.003 0.000 2.093 89 W HA 0.238 4.898 4.660 0.000 0.000 0.352 89 W C 0.971 177.435 176.519 -0.091 0.000 1.294 89 W CA -0.296 57.020 57.345 -0.048 0.000 1.290 89 W CB 1.304 30.723 29.460 -0.069 0.000 1.149 89 W HN 0.777 nan 8.180 nan 0.000 0.606 90 A N 1.205 123.066 122.820 -1.600 0.000 2.024 90 A HA -0.242 4.078 4.320 0.000 0.000 0.220 90 A C 1.685 178.564 177.584 -1.175 0.000 1.164 90 A CA 2.308 53.190 52.037 -1.924 0.000 0.643 90 A CB -1.219 16.101 19.000 -2.800 0.000 0.806 90 A HN 0.665 nan 8.150 nan 0.000 0.451 91 T N -3.410 110.724 114.554 -0.701 0.000 3.219 91 T HA 0.141 4.491 4.350 0.000 0.000 0.249 91 T C 0.512 175.174 174.700 -0.063 0.000 1.099 91 T CA 0.380 62.364 62.100 -0.193 0.000 0.988 91 T CB -0.369 68.548 68.868 0.082 0.000 0.999 91 T HN 0.489 nan 8.240 nan 0.000 0.550 92 N N 0.512 119.204 118.700 -0.014 0.000 2.451 92 N HA 0.103 4.843 4.740 0.000 0.000 0.271 92 N C -0.301 175.337 175.510 0.213 0.000 1.410 92 N CA -0.120 52.992 53.050 0.103 0.000 0.884 92 N CB 0.500 39.069 38.487 0.138 0.000 1.332 92 N HN 0.304 nan 8.380 nan 0.000 0.498 93 H N -0.041 118.983 119.070 -0.077 0.000 2.548 93 H HA 0.170 4.726 4.556 0.000 0.000 0.265 93 H C 0.684 176.015 175.328 0.004 0.000 0.969 93 H CA 0.003 56.029 56.048 -0.037 0.000 1.155 93 H CB 0.360 30.090 29.762 -0.053 0.000 1.394 93 H HN -0.063 nan 8.280 nan 0.000 0.570 94 V N 3.226 123.201 119.914 0.101 0.000 2.485 94 V HA -0.027 4.093 4.120 0.000 0.000 0.287 94 V C -1.132 174.998 176.094 0.059 0.000 1.022 94 V CA -0.795 61.551 62.300 0.075 0.000 1.067 94 V CB 1.298 33.137 31.823 0.027 0.000 0.967 94 V HN 0.205 nan 8.190 nan 0.000 0.479 95 P HA -0.284 nan 4.420 nan 0.000 0.221 95 P C 1.534 178.848 177.300 0.023 0.000 1.160 95 P CA 1.836 64.959 63.100 0.038 0.000 0.933 95 P CB 0.039 31.765 31.700 0.043 0.000 0.793 96 E N -0.899 119.316 120.200 0.025 0.000 2.463 96 E HA -0.141 4.209 4.350 0.000 0.000 0.201 96 E C 1.527 178.133 176.600 0.010 0.000 1.045 96 E CA 1.069 57.477 56.400 0.015 0.000 0.872 96 E CB -0.816 28.895 29.700 0.017 0.000 0.797 96 E HN 0.379 nan 8.360 nan 0.000 0.538 97 M N 0.337 119.947 119.600 0.017 0.000 2.461 97 M HA 0.033 4.513 4.480 0.000 0.000 0.255 97 M C 2.085 178.397 176.300 0.020 0.000 1.137 97 M CA 0.076 55.385 55.300 0.015 0.000 1.086 97 M CB 0.366 32.978 32.600 0.021 0.000 1.356 97 M HN -0.063 nan 8.290 nan 0.000 0.487 98 V N 1.107 121.036 119.914 0.024 0.000 2.231 98 V HA -0.326 3.795 4.120 0.000 0.000 0.248 98 V C 2.413 178.517 176.094 0.017 0.000 1.054 98 V CA 2.321 64.643 62.300 0.037 0.000 1.015 98 V CB -0.852 30.980 31.823 0.015 0.000 0.638 98 V HN 0.503 nan 8.190 nan 0.000 0.444 99 R N 0.393 120.881 120.500 -0.020 0.000 2.081 99 R HA -0.135 4.205 4.340 0.000 0.000 0.235 99 R C -0.117 176.146 176.300 -0.063 0.000 1.131 99 R CA 1.808 57.874 56.100 -0.056 0.000 0.960 99 R CB -1.191 29.077 30.300 -0.054 0.000 0.856 99 R HN 0.437 nan 8.270 nan 0.000 0.436 100 P HA -0.024 nan 4.420 nan 0.000 0.221 100 P C 0.676 177.937 177.300 -0.065 0.000 1.150 100 P CA 1.352 64.422 63.100 -0.050 0.000 0.800 100 P CB 0.111 31.791 31.700 -0.033 0.000 0.787 101 T N -0.130 114.400 114.554 -0.040 0.000 2.777 101 T HA -0.107 4.243 4.350 0.000 0.000 0.266 101 T C 1.622 176.284 174.700 -0.063 0.000 1.040 101 T CA 0.886 62.964 62.100 -0.036 0.000 1.141 101 T CB -0.830 68.073 68.868 0.058 0.000 0.868 101 T HN 0.017 nan 8.240 nan 0.000 0.444 102 L N 1.564 122.720 121.223 -0.112 0.000 2.093 102 L HA 0.027 4.367 4.340 0.000 0.000 0.208 102 L C 2.190 178.920 176.870 -0.233 0.000 1.085 102 L CA 1.750 56.388 54.840 -0.338 0.000 0.755 102 L CB -0.675 41.035 42.059 -0.582 0.000 0.904 102 L HN 0.231 nan 8.230 nan 0.000 0.435 103 E N -0.537 119.566 120.200 -0.162 0.000 2.110 103 E HA -0.270 4.080 4.350 0.000 0.000 0.193 103 E C 2.241 178.776 176.600 -0.108 0.000 0.988 103 E CA 1.111 57.438 56.400 -0.121 0.000 0.804 103 E CB -0.232 29.413 29.700 -0.091 0.000 0.745 103 E HN 0.481 nan 8.360 nan 0.000 0.458 104 R N 0.650 121.075 120.500 -0.125 0.000 2.081 104 R HA -0.125 4.215 4.340 0.000 0.000 0.235 104 R C 2.142 178.375 176.300 -0.112 0.000 1.131 104 R CA 1.759 57.775 56.100 -0.140 0.000 0.960 104 R CB -0.250 29.905 30.300 -0.241 0.000 0.856 104 R HN 0.034 nan 8.270 nan 0.000 0.436 105 T N 1.440 115.928 114.554 -0.109 0.000 2.788 105 T HA -0.068 4.282 4.350 0.000 0.000 0.268 105 T C 1.741 176.423 174.700 -0.030 0.000 1.044 105 T CA 1.258 63.353 62.100 -0.007 0.000 1.139 105 T CB -0.057 68.846 68.868 0.058 0.000 0.867 105 T HN 0.185 nan 8.240 nan 0.000 0.454 106 L N 0.226 121.402 121.223 -0.079 0.000 2.093 106 L HA -0.042 4.298 4.340 0.000 0.000 0.208 106 L C 2.844 179.675 176.870 -0.067 0.000 1.085 106 L CA 1.314 56.102 54.840 -0.086 0.000 0.755 106 L CB -0.417 41.585 42.059 -0.095 0.000 0.904 106 L HN 0.148 nan 8.230 nan 0.000 0.435 107 R N -0.715 119.754 120.500 -0.052 0.000 2.115 107 R HA -0.088 4.253 4.340 0.000 0.000 0.230 107 R C 2.244 178.536 176.300 -0.014 0.000 1.111 107 R CA 0.899 56.977 56.100 -0.035 0.000 0.976 107 R CB -0.339 29.941 30.300 -0.033 0.000 0.870 107 R HN 0.179 nan 8.270 nan 0.000 0.445 108 V N 1.454 121.375 119.914 0.012 0.000 2.307 108 V HA -0.207 3.913 4.120 0.000 0.000 0.245 108 V C 2.202 178.310 176.094 0.023 0.000 1.045 108 V CA 1.622 63.959 62.300 0.062 0.000 1.024 108 V CB -0.297 31.625 31.823 0.165 0.000 0.651 108 V HN 0.274 nan 8.190 nan 0.000 0.449 109 L N -1.038 120.163 121.223 -0.036 0.000 2.217 109 L HA -0.041 4.300 4.340 0.000 0.000 0.211 109 L C 1.170 177.981 176.870 -0.099 0.000 1.107 109 L CA 0.720 55.492 54.840 -0.112 0.000 0.783 109 L CB -0.377 41.553 42.059 -0.215 0.000 0.919 109 L HN 0.436 nan 8.230 nan 0.000 0.442 110 Q N 0.059 119.815 119.800 -0.073 0.000 2.481 110 Q HA -0.165 4.175 4.340 0.000 0.000 0.283 110 Q C -0.818 175.129 176.000 -0.088 0.000 1.292 110 Q CA 0.319 56.083 55.803 -0.065 0.000 0.819 110 Q CB -1.743 26.966 28.738 -0.048 0.000 1.202 110 Q HN 0.418 nan 8.270 nan 0.000 0.446 111 L N -0.992 120.163 121.223 -0.114 0.000 2.333 111 L HA 0.376 4.716 4.340 0.000 0.000 0.263 111 L C 0.848 177.646 176.870 -0.119 0.000 1.014 111 L CA -0.999 53.752 54.840 -0.148 0.000 0.820 111 L CB 1.313 43.230 42.059 -0.237 0.000 1.352 111 L HN -0.083 nan 8.230 nan 0.000 0.421 112 D N 0.019 120.364 120.400 -0.092 0.000 2.224 112 D HA -0.016 4.624 4.640 0.000 0.000 0.205 112 D C -0.556 175.801 176.300 0.096 0.000 0.965 112 D CA 1.566 55.579 54.000 0.022 0.000 0.852 112 D CB 0.167 41.043 40.800 0.126 0.000 0.947 112 D HN 0.429 nan 8.370 nan 0.000 0.494 113 Y N -2.428 117.826 120.300 -0.077 0.000 2.713 113 Y HA 0.460 5.010 4.550 0.000 0.000 0.335 113 Y C -1.197 174.659 175.900 -0.074 0.000 1.222 113 Y CA -1.709 56.335 58.100 -0.093 0.000 1.061 113 Y CB 0.818 39.220 38.460 -0.096 0.000 1.314 113 Y HN -0.229 nan 8.280 nan 0.000 0.453 114 V N -1.454 118.480 119.914 0.033 0.000 2.815 114 V HA 0.544 4.664 4.120 0.000 0.000 0.314 114 V C -0.549 175.576 176.094 0.052 0.000 1.064 114 V CA -0.479 61.822 62.300 0.002 0.000 0.952 114 V CB 1.914 33.791 31.823 0.090 0.000 1.020 114 V HN 0.930 nan 8.190 nan 0.000 0.439 115 D N 1.559 121.861 120.400 -0.164 0.000 2.194 115 D HA 0.205 4.846 4.640 0.000 0.000 0.204 115 D C 0.057 176.094 176.300 -0.438 0.000 0.964 115 D CA 1.154 54.899 54.000 -0.424 0.000 0.846 115 D CB 0.234 40.347 40.800 -1.145 0.000 0.962 115 D HN 0.447 nan 8.370 nan 0.000 0.490 116 L N -0.438 120.597 121.223 -0.315 0.000 2.482 116 L HA 0.448 4.788 4.340 0.000 0.000 0.263 116 L C -2.189 174.719 176.870 0.064 0.000 0.957 116 L CA -1.103 53.688 54.840 -0.081 0.000 0.836 116 L CB 1.796 43.882 42.059 0.044 0.000 1.324 116 L HN -0.155 nan 8.230 nan 0.000 0.406 117 Y N 5.601 125.855 120.300 -0.077 0.000 2.373 117 Y HA 0.770 5.320 4.550 0.000 0.000 0.336 117 Y C -0.798 175.073 175.900 -0.049 0.000 0.979 117 Y CA -1.166 56.895 58.100 -0.066 0.000 1.080 117 Y CB 1.555 39.966 38.460 -0.081 0.000 1.190 117 Y HN 0.610 nan 8.280 nan 0.000 0.446 118 I N 3.567 123.947 120.570 -0.317 0.000 2.828 118 I HA 0.583 4.753 4.170 0.000 0.000 0.302 118 I C -1.101 174.833 176.117 -0.305 0.000 1.101 118 I CA -1.234 59.936 61.300 -0.217 0.000 1.031 118 I CB 2.538 40.489 38.000 -0.082 0.000 1.231 118 I HN 0.472 nan 8.210 nan 0.000 0.427 119 I N 3.334 123.793 120.570 -0.185 0.000 2.505 119 I HA 0.035 4.205 4.170 0.000 0.000 0.287 119 I C 1.349 177.473 176.117 0.013 0.000 1.104 119 I CA 0.359 61.585 61.300 -0.124 0.000 1.387 119 I CB 0.835 38.812 38.000 -0.039 0.000 1.404 119 I HN 0.848 nan 8.210 nan 0.000 0.528 120 E N 5.454 125.692 120.200 0.064 0.000 2.085 120 E HA -0.151 4.199 4.350 0.000 0.000 0.194 120 E C 0.118 176.839 176.600 0.201 0.000 0.994 120 E CA 1.093 57.593 56.400 0.167 0.000 0.801 120 E CB 0.394 30.298 29.700 0.341 0.000 0.743 120 E HN 0.570 nan 8.360 nan 0.000 0.453 121 V N -4.222 115.762 119.914 0.117 0.000 3.087 121 V HA 0.332 4.452 4.120 0.000 0.000 0.306 121 V C -2.422 173.674 176.094 0.002 0.000 1.187 121 V CA -1.505 60.792 62.300 -0.006 0.000 0.999 121 V CB 1.851 33.472 31.823 -0.335 0.000 1.049 121 V HN -0.126 nan 8.190 nan 0.000 0.431 122 P HA 0.121 nan 4.420 nan 0.000 0.245 122 P C 0.262 177.334 177.300 -0.381 0.000 1.212 122 P CA 0.443 63.275 63.100 -0.447 0.000 0.774 122 P CB 0.196 31.238 31.700 -1.097 0.000 0.999 123 M N 0.243 119.487 119.600 -0.593 0.000 2.264 123 M HA 0.509 4.989 4.480 0.000 0.000 0.352 123 M C 0.169 175.925 176.300 -0.907 0.000 1.173 123 M CA -0.748 53.986 55.300 -0.943 0.000 1.075 123 M CB 1.888 33.613 32.600 -1.459 0.000 1.621 123 M HN -0.198 nan 8.290 nan 0.000 0.457 124 A N 3.261 125.817 122.820 -0.439 0.000 2.276 124 A HA 0.816 5.136 4.320 0.000 0.000 0.316 124 A C -1.130 176.563 177.584 0.180 0.000 1.229 124 A CA -0.496 51.354 52.037 -0.313 0.000 0.851 124 A CB 0.329 19.340 19.000 0.018 0.000 1.165 124 A HN 0.633 nan 8.150 nan 0.000 0.513 125 F N 0.735 120.494 119.950 -0.318 0.000 2.509 125 F HA 0.467 4.994 4.527 0.000 0.000 0.334 125 F C 0.870 176.662 175.800 -0.013 0.000 1.060 125 F CA -1.690 56.271 58.000 -0.064 0.000 0.997 125 F CB 1.252 40.165 39.000 -0.146 0.000 1.271 125 F HN 0.595 nan 8.300 nan 0.000 0.488 126 K N 2.599 123.172 120.400 0.289 0.000 2.447 126 K HA 0.135 4.455 4.320 0.000 0.000 0.281 126 K C -2.509 174.125 176.600 0.057 0.000 1.031 126 K CA -1.131 55.245 56.287 0.149 0.000 1.019 126 K CB 0.250 32.852 32.500 0.171 0.000 0.918 126 K HN 0.154 nan 8.250 nan 0.000 0.476 127 P HA 0.121 nan 4.420 nan 0.000 0.268 127 P C -0.436 176.884 177.300 0.033 0.000 1.205 127 P CA 0.023 63.095 63.100 -0.046 0.000 0.771 127 P CB 1.100 32.727 31.700 -0.121 0.000 0.858 128 G N 1.605 110.444 108.800 0.065 0.000 2.341 128 G HA2 0.023 3.983 3.960 0.000 0.000 0.293 128 G HA3 0.023 3.983 3.960 0.000 0.000 0.293 128 G C -0.334 174.633 174.900 0.112 0.000 1.298 128 G CA -0.487 44.663 45.100 0.084 0.000 0.868 128 G HN 0.273 nan 8.290 nan 0.000 0.540 129 D N -0.160 120.307 120.400 0.111 0.000 2.137 129 D HA 0.081 4.722 4.640 0.000 0.000 0.202 129 D C 1.177 177.570 176.300 0.156 0.000 0.970 129 D CA 1.114 55.190 54.000 0.126 0.000 0.837 129 D CB 0.087 40.950 40.800 0.105 0.000 0.981 129 D HN 0.455 nan 8.370 nan 0.000 0.475 130 E N 1.033 121.329 120.200 0.161 0.000 2.480 130 E HA -0.064 4.286 4.350 0.000 0.000 0.258 130 E C 1.157 177.904 176.600 0.246 0.000 0.984 130 E CA -0.001 56.516 56.400 0.196 0.000 0.930 130 E CB 0.235 30.053 29.700 0.197 0.000 0.936 130 E HN -0.049 nan 8.360 nan 0.000 0.466 131 I N 4.078 124.765 120.570 0.195 0.000 2.252 131 I HA -0.222 3.948 4.170 0.000 0.000 0.245 131 I C 0.341 176.620 176.117 0.270 0.000 1.102 131 I CA 1.213 62.563 61.300 0.083 0.000 1.385 131 I CB -0.723 37.040 38.000 -0.395 0.000 1.064 131 I HN 0.525 nan 8.210 nan 0.000 0.414 132 Y N 2.711 123.398 120.300 0.645 0.000 2.863 132 Y HA 0.356 4.906 4.550 0.000 0.000 0.348 132 Y C -2.157 174.057 175.900 0.523 0.000 1.028 132 Y CA -2.694 55.922 58.100 0.860 0.000 1.213 132 Y CB 0.128 39.162 38.460 0.956 0.000 1.120 132 Y HN 0.032 nan 8.280 nan 0.000 0.598 133 P HA 0.251 nan 4.420 nan 0.000 0.271 133 P C -0.535 176.814 177.300 0.081 0.000 1.220 133 P CA -0.064 63.191 63.100 0.258 0.000 0.768 133 P CB 1.199 33.045 31.700 0.244 0.000 0.848 134 R N 1.561 122.018 120.500 -0.071 0.000 2.643 134 R HA 0.273 4.613 4.340 0.000 0.000 0.269 134 R C -0.494 175.718 176.300 -0.145 0.000 1.037 134 R CA -0.808 55.151 56.100 -0.235 0.000 0.894 134 R CB 1.393 31.371 30.300 -0.537 0.000 1.238 134 R HN 0.452 nan 8.270 nan 0.000 0.459 135 D N 0.069 120.386 120.400 -0.139 0.000 2.398 135 D HA -0.026 4.614 4.640 0.000 0.000 0.247 135 D C 0.764 177.005 176.300 -0.098 0.000 1.227 135 D CA -0.544 53.402 54.000 -0.089 0.000 0.980 135 D CB 0.550 41.307 40.800 -0.071 0.000 1.106 135 D HN 0.624 nan 8.370 nan 0.000 0.493 136 E N -0.432 119.729 120.200 -0.066 0.000 2.284 136 E HA -0.287 4.063 4.350 0.000 0.000 0.200 136 E C 0.721 177.277 176.600 -0.073 0.000 1.008 136 E CA 0.984 57.347 56.400 -0.060 0.000 0.829 136 E CB -0.516 29.160 29.700 -0.040 0.000 0.744 136 E HN 0.335 nan 8.360 nan 0.000 0.491 137 N N 0.255 118.905 118.700 -0.084 0.000 2.353 137 N HA 0.032 4.772 4.740 0.000 0.000 0.185 137 N C 1.087 176.524 175.510 -0.121 0.000 1.098 137 N CA 0.949 53.948 53.050 -0.085 0.000 0.872 137 N CB 1.157 39.602 38.487 -0.070 0.000 0.970 137 N HN 0.443 nan 8.380 nan 0.000 0.467 138 G N 1.326 110.022 108.800 -0.173 0.000 2.141 138 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 138 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 138 G C 0.066 174.759 174.900 -0.345 0.000 0.982 138 G CA -0.006 44.932 45.100 -0.269 0.000 0.662 138 G HN 0.392 nan 8.290 nan 0.000 0.527 139 K N 0.349 120.597 120.400 -0.253 0.000 2.316 139 K HA 0.363 4.683 4.320 0.000 0.000 0.289 139 K C 0.216 176.643 176.600 -0.289 0.000 1.070 139 K CA -0.957 55.200 56.287 -0.217 0.000 0.928 139 K CB 0.178 32.598 32.500 -0.132 0.000 1.039 139 K HN 0.193 nan 8.250 nan 0.000 0.480 140 W N 5.469 126.603 121.300 -0.277 0.000 2.347 140 W HA 0.036 4.696 4.660 0.000 0.000 0.333 140 W C -0.036 176.120 176.519 -0.605 0.000 1.383 140 W CA -0.401 56.688 57.345 -0.427 0.000 1.283 140 W CB 0.248 29.378 29.460 -0.549 0.000 1.253 140 W HN 0.345 nan 8.180 nan 0.000 0.563 141 L N 6.114 127.265 121.223 -0.119 0.000 2.363 141 L HA 0.218 4.558 4.340 0.000 0.000 0.286 141 L C -0.140 176.774 176.870 0.073 0.000 1.106 141 L CA -0.379 54.432 54.840 -0.048 0.000 0.859 141 L CB -0.645 41.438 42.059 0.041 0.000 1.223 141 L HN 0.413 nan 8.230 nan 0.000 0.446 142 Y N 1.087 121.418 120.300 0.052 0.000 2.335 142 Y HA 0.317 4.867 4.550 0.000 0.000 0.323 142 Y C 0.247 176.239 175.900 0.154 0.000 1.224 142 Y CA -0.903 57.251 58.100 0.090 0.000 1.241 142 Y CB 1.631 40.105 38.460 0.024 0.000 1.235 142 Y HN 0.468 nan 8.280 nan 0.000 0.492 143 H N 1.385 120.623 119.070 0.280 0.000 2.670 143 H HA 0.279 4.835 4.556 0.000 0.000 0.361 143 H C -0.964 174.430 175.328 0.110 0.000 1.169 143 H CA -1.154 54.987 56.048 0.155 0.000 1.198 143 H CB 1.506 31.345 29.762 0.128 0.000 1.700 143 H HN 0.490 nan 8.280 nan 0.000 0.542 144 K N 2.120 122.364 120.400 -0.260 0.000 2.383 144 K HA 0.200 4.520 4.320 0.000 0.000 0.286 144 K C -0.643 175.981 176.600 0.041 0.000 1.051 144 K CA -0.127 56.089 56.287 -0.119 0.000 0.974 144 K CB 0.331 32.720 32.500 -0.184 0.000 0.968 144 K HN 0.562 nan 8.250 nan 0.000 0.475 145 S N 3.282 119.026 115.700 0.073 0.000 2.601 145 S HA 0.177 4.647 4.470 0.000 0.000 0.271 145 S C -0.050 174.597 174.600 0.079 0.000 1.305 145 S CA -0.741 57.527 58.200 0.114 0.000 1.022 145 S CB 0.736 64.005 63.200 0.114 0.000 0.940 145 S HN 0.717 nan 8.310 nan 0.000 0.525 146 N N 1.739 120.499 118.700 0.100 0.000 2.732 146 N HA 0.152 4.892 4.740 0.000 0.000 0.235 146 N C 0.484 176.052 175.510 0.096 0.000 1.466 146 N CA -0.075 53.022 53.050 0.079 0.000 0.751 146 N CB -0.112 38.422 38.487 0.079 0.000 1.317 146 N HN 0.491 nan 8.380 nan 0.000 0.525 147 L N -0.251 121.025 121.223 0.088 0.000 2.089 147 L HA -0.283 4.057 4.340 0.000 0.000 0.213 147 L C 2.097 179.062 176.870 0.158 0.000 1.079 147 L CA 1.535 56.450 54.840 0.125 0.000 0.758 147 L CB -0.484 41.631 42.059 0.093 0.000 0.891 147 L HN 0.464 nan 8.230 nan 0.000 0.433 148 C N -0.450 118.918 119.300 0.113 0.000 2.453 148 C HA -0.109 4.351 4.460 0.000 0.000 0.277 148 C C 3.168 178.254 174.990 0.161 0.000 1.262 148 C CA 0.664 59.760 59.018 0.131 0.000 1.718 148 C CB -1.057 26.728 27.740 0.074 0.000 2.031 148 C HN 0.635 nan 8.230 nan 0.000 0.480 149 A N 0.110 123.000 122.820 0.117 0.000 1.933 149 A HA -0.161 4.159 4.320 0.000 0.000 0.218 149 A C 2.187 179.832 177.584 0.101 0.000 1.175 149 A CA 2.447 54.544 52.037 0.099 0.000 0.628 149 A CB -1.034 18.013 19.000 0.079 0.000 0.814 149 A HN 0.565 nan 8.150 nan 0.000 0.444 150 T N -1.479 113.142 114.554 0.111 0.000 2.777 150 T HA -0.157 4.193 4.350 0.000 0.000 0.266 150 T C 1.606 176.358 174.700 0.085 0.000 1.040 150 T CA 1.017 63.157 62.100 0.068 0.000 1.141 150 T CB -0.308 68.565 68.868 0.009 0.000 0.868 150 T HN 0.695 nan 8.240 nan 0.000 0.444 151 W N 2.208 123.502 121.300 -0.009 0.000 2.374 151 W HA -0.091 4.569 4.660 0.000 0.000 0.288 151 W C 1.737 178.267 176.519 0.018 0.000 1.218 151 W CA 1.081 58.425 57.345 -0.001 0.000 1.245 151 W CB -0.092 29.375 29.460 0.012 0.000 1.126 151 W HN 0.431 nan 8.180 nan 0.000 0.545 152 E N 0.157 120.424 120.200 0.111 0.000 2.106 152 E HA -0.165 4.185 4.350 0.000 0.000 0.192 152 E C 2.361 178.926 176.600 -0.058 0.000 0.984 152 E CA 1.235 57.653 56.400 0.029 0.000 0.806 152 E CB -0.323 29.420 29.700 0.072 0.000 0.750 152 E HN 0.202 nan 8.360 nan 0.000 0.458 153 A N 0.903 123.693 122.820 -0.050 0.000 2.015 153 A HA -0.131 4.190 4.320 0.000 0.000 0.219 153 A C 2.097 179.608 177.584 -0.121 0.000 1.163 153 A CA 0.934 52.935 52.037 -0.060 0.000 0.646 153 A CB -0.180 18.803 19.000 -0.027 0.000 0.806 153 A HN 0.113 nan 8.150 nan 0.000 0.448 154 M N -0.389 119.075 119.600 -0.227 0.000 2.156 154 M HA -0.100 4.380 4.480 0.000 0.000 0.264 154 M C 1.858 177.949 176.300 -0.349 0.000 1.067 154 M CA 1.344 56.448 55.300 -0.325 0.000 1.131 154 M CB -1.300 30.935 32.600 -0.609 0.000 1.368 154 M HN 0.529 nan 8.290 nan 0.000 0.416 155 E N 0.510 120.481 120.200 -0.383 0.000 2.160 155 E HA -0.144 4.206 4.350 0.000 0.000 0.195 155 E C 2.038 178.615 176.600 -0.037 0.000 0.991 155 E CA 1.261 57.581 56.400 -0.133 0.000 0.810 155 E CB -0.154 29.527 29.700 -0.031 0.000 0.742 155 E HN 0.494 nan 8.360 nan 0.000 0.466 156 A N 0.731 123.509 122.820 -0.069 0.000 1.933 156 A HA -0.179 4.141 4.320 0.000 0.000 0.218 156 A C 2.372 179.916 177.584 -0.066 0.000 1.175 156 A CA 1.032 53.043 52.037 -0.043 0.000 0.628 156 A CB -0.722 18.252 19.000 -0.043 0.000 0.814 156 A HN 0.353 nan 8.150 nan 0.000 0.444 157 C N -0.799 118.439 119.300 -0.103 0.000 2.425 157 C HA -0.043 4.417 4.460 0.000 0.000 0.277 157 C C 2.665 177.574 174.990 -0.135 0.000 1.280 157 C CA 1.359 60.304 59.018 -0.121 0.000 1.744 157 C CB -0.930 26.723 27.740 -0.146 0.000 1.989 157 C HN 0.740 nan 8.230 nan 0.000 0.491 158 K N 0.808 121.107 120.400 -0.168 0.000 2.103 158 K HA -0.124 4.196 4.320 0.000 0.000 0.204 158 K C 1.439 177.953 176.600 -0.144 0.000 1.052 158 K CA 1.512 57.667 56.287 -0.219 0.000 0.945 158 K CB -0.183 32.054 32.500 -0.437 0.000 0.722 158 K HN 0.347 nan 8.250 nan 0.000 0.443 159 D N 0.709 121.076 120.400 -0.054 0.000 2.149 159 D HA -0.154 4.486 4.640 0.000 0.000 0.198 159 D C 1.603 177.881 176.300 -0.037 0.000 0.990 159 D CA 1.390 55.390 54.000 -0.000 0.000 0.839 159 D CB -0.115 40.708 40.800 0.037 0.000 0.948 159 D HN 0.372 nan 8.370 nan 0.000 0.460 160 A N -0.347 122.440 122.820 -0.055 0.000 2.167 160 A HA 0.331 4.651 4.320 0.000 0.000 0.214 160 A C 1.841 179.383 177.584 -0.069 0.000 1.151 160 A CA 1.326 53.329 52.037 -0.056 0.000 0.735 160 A CB -0.224 18.741 19.000 -0.058 0.000 0.802 160 A HN 0.285 nan 8.150 nan 0.000 0.467 161 G N -1.301 107.445 108.800 -0.092 0.000 2.141 161 G HA2 -0.250 3.711 3.960 0.000 0.000 0.242 161 G HA3 -0.250 3.711 3.960 0.000 0.000 0.242 161 G C 0.674 175.515 174.900 -0.099 0.000 0.982 161 G CA 0.423 45.455 45.100 -0.113 0.000 0.662 161 G HN 0.482 nan 8.290 nan 0.000 0.527 162 L N -0.657 120.514 121.223 -0.086 0.000 2.478 162 L HA 0.469 4.809 4.340 0.000 0.000 0.223 162 L C 1.116 177.960 176.870 -0.043 0.000 1.140 162 L CA 0.832 55.635 54.840 -0.062 0.000 0.842 162 L CB 0.351 42.343 42.059 -0.111 0.000 0.953 162 L HN 0.338 nan 8.230 nan 0.000 0.452 163 V N -1.238 118.627 119.914 -0.081 0.000 2.969 163 V HA 0.242 4.362 4.120 0.000 0.000 0.304 163 V C 0.157 176.182 176.094 -0.116 0.000 1.192 163 V CA -0.746 61.517 62.300 -0.061 0.000 0.962 163 V CB 2.198 33.960 31.823 -0.101 0.000 1.045 163 V HN -0.082 nan 8.190 nan 0.000 0.428 164 K N 2.310 122.653 120.400 -0.096 0.000 2.021 164 K HA 0.261 4.581 4.320 0.000 0.000 0.205 164 K C 0.598 177.125 176.600 -0.121 0.000 1.047 164 K CA 1.026 57.229 56.287 -0.140 0.000 0.943 164 K CB -0.058 32.368 32.500 -0.124 0.000 0.725 164 K HN 0.674 nan 8.250 nan 0.000 0.439 165 S N 0.054 115.702 115.700 -0.086 0.000 2.570 165 S HA 0.570 5.040 4.470 0.000 0.000 0.286 165 S C -0.543 174.043 174.600 -0.023 0.000 1.099 165 S CA -0.798 57.378 58.200 -0.040 0.000 0.913 165 S CB 2.063 65.288 63.200 0.041 0.000 1.085 165 S HN 0.029 nan 8.310 nan 0.000 0.480 166 L N 1.606 122.829 121.223 -0.001 0.000 2.346 166 L HA 0.906 5.246 4.340 0.000 0.000 0.274 166 L C 0.545 177.534 176.870 0.198 0.000 1.007 166 L CA -0.439 54.406 54.840 0.008 0.000 0.818 166 L CB 1.894 43.835 42.059 -0.198 0.000 1.284 166 L HN 0.855 nan 8.230 nan 0.000 0.424 167 G N 1.089 110.002 108.800 0.188 0.000 2.682 167 G HA2 0.716 4.676 3.960 0.000 0.000 0.303 167 G HA3 0.716 4.676 3.960 0.000 0.000 0.303 167 G C -1.329 173.612 174.900 0.069 0.000 1.341 167 G CA -0.216 44.993 45.100 0.182 0.000 0.784 167 G HN 0.564 nan 8.290 nan 0.000 0.497 168 V N -3.331 116.507 119.914 -0.127 0.000 3.156 168 V HA 0.972 5.092 4.120 0.000 0.000 0.310 168 V C -0.371 175.607 176.094 -0.194 0.000 1.234 168 V CA -0.615 61.446 62.300 -0.400 0.000 1.065 168 V CB 1.368 32.436 31.823 -1.259 0.000 1.088 168 V HN 1.475 nan 8.190 nan 0.000 0.451 169 S N -0.144 115.491 115.700 -0.109 0.000 2.543 169 S HA 0.545 5.015 4.470 0.000 0.000 0.271 169 S C -0.317 174.519 174.600 0.393 0.000 1.148 169 S CA 0.107 58.414 58.200 0.178 0.000 0.914 169 S CB 0.771 64.084 63.200 0.189 0.000 1.096 169 S HN 1.326 nan 8.310 nan 0.000 0.471 170 N N 0.846 119.791 118.700 0.409 0.000 2.747 170 N HA -0.156 4.585 4.740 0.000 0.000 0.249 170 N C -1.426 174.270 175.510 0.309 0.000 1.107 170 N CA 0.701 53.978 53.050 0.378 0.000 0.707 170 N CB -1.218 37.439 38.487 0.284 0.000 1.054 170 N HN 0.362 nan 8.380 nan 0.000 0.555 171 F N 1.350 121.329 119.950 0.049 0.000 2.420 171 F HA 0.372 4.899 4.527 0.000 0.000 0.342 171 F C 1.046 176.853 175.800 0.011 0.000 1.113 171 F CA -1.255 56.738 58.000 -0.011 0.000 1.059 171 F CB 0.821 39.815 39.000 -0.009 0.000 1.128 171 F HN 0.079 nan 8.300 nan 0.000 0.475 172 N N 1.625 120.342 118.700 0.029 0.000 2.447 172 N HA 0.265 5.005 4.740 0.000 0.000 0.271 172 N C 1.024 176.490 175.510 -0.074 0.000 1.226 172 N CA -0.724 52.322 53.050 -0.006 0.000 0.980 172 N CB 0.481 38.915 38.487 -0.088 0.000 1.206 172 N HN 0.572 nan 8.380 nan 0.000 0.558 173 R N -0.339 120.011 120.500 -0.251 0.000 2.103 173 R HA -0.170 4.171 4.340 0.000 0.000 0.242 173 R C 2.053 178.117 176.300 -0.393 0.000 1.142 173 R CA 1.504 57.298 56.100 -0.509 0.000 0.960 173 R CB -0.149 29.563 30.300 -0.980 0.000 0.858 173 R HN 0.721 nan 8.270 nan 0.000 0.439 174 R N 0.331 120.646 120.500 -0.307 0.000 2.073 174 R HA -0.158 4.183 4.340 0.000 0.000 0.234 174 R C 2.218 178.436 176.300 -0.136 0.000 1.134 174 R CA 2.081 58.055 56.100 -0.210 0.000 0.952 174 R CB -0.132 30.061 30.300 -0.178 0.000 0.850 174 R HN 0.429 nan 8.270 nan 0.000 0.433 175 Q N 0.169 119.888 119.800 -0.135 0.000 2.226 175 Q HA -0.138 4.203 4.340 0.000 0.000 0.204 175 Q C 2.182 178.224 176.000 0.071 0.000 0.975 175 Q CA 1.280 57.016 55.803 -0.111 0.000 0.866 175 Q CB -0.009 28.514 28.738 -0.359 0.000 0.915 175 Q HN 0.409 nan 8.270 nan 0.000 0.440 176 L N 0.428 121.708 121.223 0.095 0.000 2.072 176 L HA -0.135 4.205 4.340 0.000 0.000 0.205 176 L C 2.131 179.003 176.870 0.002 0.000 1.079 176 L CA 1.008 55.912 54.840 0.107 0.000 0.752 176 L CB -0.309 41.884 42.059 0.223 0.000 0.906 176 L HN 0.226 nan 8.230 nan 0.000 0.436 177 E N 0.124 120.325 120.200 0.001 0.000 2.204 177 E HA -0.190 4.160 4.350 0.000 0.000 0.194 177 E C 2.221 178.788 176.600 -0.056 0.000 0.989 177 E CA 0.789 57.180 56.400 -0.015 0.000 0.824 177 E CB -0.067 29.633 29.700 -0.001 0.000 0.756 177 E HN 0.354 nan 8.360 nan 0.000 0.477 178 L N 0.621 121.809 121.223 -0.059 0.000 2.131 178 L HA -0.162 4.178 4.340 0.000 0.000 0.210 178 L C 2.167 178.986 176.870 -0.086 0.000 1.092 178 L CA 1.219 56.024 54.840 -0.059 0.000 0.759 178 L CB -0.063 41.967 42.059 -0.049 0.000 0.903 178 L HN 0.141 nan 8.230 nan 0.000 0.435 179 I N -1.846 118.635 120.570 -0.148 0.000 2.731 179 I HA -0.167 4.003 4.170 0.000 0.000 0.260 179 I C 2.012 177.971 176.117 -0.263 0.000 1.138 179 I CA 0.539 61.667 61.300 -0.286 0.000 1.461 179 I CB -0.015 37.641 38.000 -0.574 0.000 1.128 179 I HN 0.143 nan 8.210 nan 0.000 0.438 180 L N 0.810 121.901 121.223 -0.219 0.000 2.201 180 L HA -0.123 4.217 4.340 0.000 0.000 0.212 180 L C 1.215 178.021 176.870 -0.107 0.000 1.105 180 L CA 1.040 55.765 54.840 -0.192 0.000 0.775 180 L CB -0.371 41.526 42.059 -0.271 0.000 0.913 180 L HN 0.331 nan 8.230 nan 0.000 0.440 181 N N -0.097 118.557 118.700 -0.077 0.000 2.238 181 N HA 0.032 4.772 4.740 0.000 0.000 0.222 181 N C 0.202 175.694 175.510 -0.029 0.000 1.133 181 N CA 0.080 53.109 53.050 -0.036 0.000 0.854 181 N CB 0.386 38.862 38.487 -0.017 0.000 1.041 181 N HN 0.260 nan 8.380 nan 0.000 0.510 182 K N 2.212 122.586 120.400 -0.043 0.000 2.382 182 K HA 0.168 4.488 4.320 0.000 0.000 0.275 182 K C -2.500 174.101 176.600 0.001 0.000 1.009 182 K CA -1.126 55.150 56.287 -0.018 0.000 0.970 182 K CB 0.571 33.059 32.500 -0.019 0.000 0.934 182 K HN -0.166 nan 8.250 nan 0.000 0.479 183 P HA 0.116 nan 4.420 nan 0.000 0.276 183 P C -0.286 177.026 177.300 0.019 0.000 1.253 183 P CA 0.295 63.402 63.100 0.012 0.000 0.766 183 P CB 1.017 32.725 31.700 0.013 0.000 0.845 184 G N 2.519 111.327 108.800 0.013 0.000 2.160 184 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 184 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 184 G C -0.045 174.866 174.900 0.018 0.000 1.022 184 G CA -0.456 44.651 45.100 0.011 0.000 0.741 184 G HN 0.590 nan 8.290 nan 0.000 0.508 185 L N 0.096 121.334 121.223 0.025 0.000 2.601 185 L HA 0.382 4.722 4.340 0.000 0.000 0.277 185 L C 1.457 178.336 176.870 0.016 0.000 1.219 185 L CA 1.563 56.434 54.840 0.053 0.000 0.915 185 L CB 0.484 42.560 42.059 0.029 0.000 1.160 185 L HN 0.292 nan 8.230 nan 0.000 0.494 186 K N 2.804 123.205 120.400 0.002 0.000 2.108 186 K HA 0.119 4.439 4.320 0.000 0.000 0.204 186 K C -0.326 176.078 176.600 -0.327 0.000 1.036 186 K CA 0.381 56.531 56.287 -0.229 0.000 0.965 186 K CB 0.184 32.471 32.500 -0.354 0.000 0.804 186 K HN 0.806 nan 8.250 nan 0.000 0.454 187 H N 0.948 120.146 119.070 0.213 0.000 2.646 187 H HA 0.161 4.717 4.556 0.000 0.000 0.328 187 H C -1.177 174.403 175.328 0.420 0.000 0.998 187 H CA -0.975 55.213 56.048 0.234 0.000 1.225 187 H CB 1.458 31.303 29.762 0.139 0.000 1.457 187 H HN 0.069 nan 8.280 nan 0.000 0.505 188 K N 2.870 123.468 120.400 0.330 0.000 2.202 188 K HA 0.370 4.690 4.320 0.000 0.000 0.264 188 K C -2.760 173.988 176.600 0.246 0.000 1.010 188 K CA -1.837 54.556 56.287 0.177 0.000 0.940 188 K CB 0.461 32.994 32.500 0.054 0.000 0.983 188 K HN 0.191 nan 8.250 nan 0.000 0.475 189 P HA -0.098 nan 4.420 nan 0.000 0.268 189 P C 0.308 177.663 177.300 0.091 0.000 1.205 189 P CA -0.472 62.692 63.100 0.107 0.000 0.771 189 P CB 0.834 32.407 31.700 -0.211 0.000 0.858 190 V N -0.209 119.780 119.914 0.126 0.000 3.643 190 V HA 0.282 4.403 4.120 0.000 0.000 0.280 190 V C 0.273 176.409 176.094 0.070 0.000 1.351 190 V CA 0.763 63.117 62.300 0.089 0.000 1.073 190 V CB -0.398 31.486 31.823 0.101 0.000 0.863 190 V HN 0.625 nan 8.190 nan 0.000 0.436 191 S N 0.298 116.039 115.700 0.067 0.000 2.552 191 S HA 0.612 5.082 4.470 0.000 0.000 0.272 191 S C -1.478 173.144 174.600 0.038 0.000 1.150 191 S CA -0.510 57.726 58.200 0.060 0.000 0.849 191 S CB 1.982 65.233 63.200 0.086 0.000 1.113 191 S HN 0.395 nan 8.310 nan 0.000 0.458 192 N N 1.179 119.911 118.700 0.053 0.000 2.504 192 N HA 0.273 5.013 4.740 0.000 0.000 0.280 192 N C -1.403 174.171 175.510 0.106 0.000 1.052 192 N CA -0.197 52.887 53.050 0.057 0.000 0.887 192 N CB 1.964 40.499 38.487 0.081 0.000 1.323 192 N HN 0.758 nan 8.380 nan 0.000 0.509 193 Q N 3.251 123.136 119.800 0.142 0.000 2.349 193 Q HA 0.506 4.847 4.340 0.000 0.000 0.254 193 Q C -0.713 175.447 176.000 0.266 0.000 0.980 193 Q CA -0.536 55.396 55.803 0.215 0.000 0.924 193 Q CB 0.550 29.449 28.738 0.269 0.000 1.209 193 Q HN 0.517 nan 8.270 nan 0.000 0.445 194 V N 0.249 120.203 119.914 0.068 0.000 3.160 194 V HA 0.509 4.630 4.120 0.000 0.000 0.310 194 V C -0.569 175.083 176.094 -0.738 0.000 1.181 194 V CA -1.263 60.915 62.300 -0.204 0.000 1.047 194 V CB 1.734 33.570 31.823 0.022 0.000 1.068 194 V HN 0.802 nan 8.190 nan 0.000 0.441 195 E N 0.136 119.716 120.200 -1.033 0.000 2.366 195 E HA 0.360 4.710 4.350 0.000 0.000 0.266 195 E C -1.105 175.348 176.600 -0.244 0.000 1.015 195 E CA -0.016 55.939 56.400 -0.741 0.000 0.906 195 E CB 0.753 30.180 29.700 -0.455 0.000 0.979 195 E HN 0.932 nan 8.360 nan 0.000 0.443 196 C N 7.178 126.391 119.300 -0.144 0.000 2.752 196 C HA 0.521 4.981 4.460 0.000 0.000 0.360 196 C C -1.321 173.683 174.990 0.023 0.000 1.081 196 C CA -0.308 58.658 59.018 -0.086 0.000 1.272 196 C CB 0.464 28.188 27.740 -0.026 0.000 1.754 196 C HN 0.996 nan 8.230 nan 0.000 0.483 197 H N 2.355 121.549 119.070 0.207 0.000 2.887 197 H HA 0.331 4.887 4.556 0.000 0.000 0.290 197 H C -2.817 172.636 175.328 0.207 0.000 1.429 197 H CA -1.028 55.146 56.048 0.209 0.000 1.137 197 H CB 0.398 30.261 29.762 0.169 0.000 1.824 197 H HN 0.091 nan 8.280 nan 0.000 0.520 198 P HA -0.114 nan 4.420 nan 0.000 0.217 198 P C 0.931 178.419 177.300 0.313 0.000 1.148 198 P CA 1.678 64.824 63.100 0.076 0.000 0.828 198 P CB -0.116 31.479 31.700 -0.175 0.000 0.783 199 Y N -4.024 116.521 120.300 0.409 0.000 2.523 199 Y HA 0.113 4.663 4.550 0.000 0.000 0.279 199 Y C 0.674 176.710 175.900 0.228 0.000 1.139 199 Y CA -0.371 57.888 58.100 0.265 0.000 1.296 199 Y CB 0.303 38.883 38.460 0.199 0.000 1.045 199 Y HN -0.148 nan 8.280 nan 0.000 0.538 200 F N 0.888 120.870 119.950 0.054 0.000 2.971 200 F HA 0.134 4.661 4.527 0.000 0.000 0.373 200 F C 0.979 176.664 175.800 -0.192 0.000 1.288 200 F CA -1.006 56.878 58.000 -0.194 0.000 1.204 200 F CB 0.308 39.072 39.000 -0.394 0.000 1.852 200 F HN -0.165 nan 8.300 nan 0.000 0.624 201 T N -1.283 113.157 114.554 -0.191 0.000 3.163 201 T HA -0.053 4.297 4.350 0.000 0.000 0.260 201 T C 0.675 175.255 174.700 -0.198 0.000 1.156 201 T CA 0.503 62.553 62.100 -0.082 0.000 1.072 201 T CB -0.225 68.676 68.868 0.055 0.000 0.937 201 T HN 0.534 nan 8.240 nan 0.000 0.528 202 Q N 0.558 120.082 119.800 -0.460 0.000 2.439 202 Q HA -0.123 4.217 4.340 0.000 0.000 0.325 202 Q C -1.510 174.364 176.000 -0.209 0.000 1.372 202 Q CA 0.945 56.534 55.803 -0.356 0.000 0.909 202 Q CB -1.617 27.035 28.738 -0.144 0.000 1.167 202 Q HN 0.529 nan 8.270 nan 0.000 0.418 203 P HA -0.198 nan 4.420 nan 0.000 0.215 203 P C 1.198 178.394 177.300 -0.174 0.000 1.157 203 P CA 1.188 64.190 63.100 -0.162 0.000 0.868 203 P CB 0.097 31.702 31.700 -0.158 0.000 0.788 204 K N -0.619 119.614 120.400 -0.279 0.000 2.057 204 K HA -0.071 4.249 4.320 0.000 0.000 0.206 204 K C 2.268 178.737 176.600 -0.219 0.000 1.050 204 K CA 0.742 56.751 56.287 -0.464 0.000 0.935 204 K CB -1.158 30.700 32.500 -1.069 0.000 0.715 204 K HN 0.131 nan 8.250 nan 0.000 0.439 205 L N 1.402 122.626 121.223 0.002 0.000 2.141 205 L HA -0.081 4.259 4.340 0.000 0.000 0.209 205 L C 2.117 179.113 176.870 0.209 0.000 1.094 205 L CA 1.008 56.011 54.840 0.272 0.000 0.763 205 L CB -0.422 41.789 42.059 0.253 0.000 0.908 205 L HN 0.035 nan 8.230 nan 0.000 0.437 206 L N -0.495 120.772 121.223 0.074 0.000 2.109 206 L HA -0.160 4.180 4.340 0.000 0.000 0.207 206 L C 2.474 179.369 176.870 0.043 0.000 1.086 206 L CA 1.800 56.665 54.840 0.042 0.000 0.760 206 L CB -0.734 41.313 42.059 -0.019 0.000 0.910 206 L HN 0.276 nan 8.230 nan 0.000 0.437 207 K N -1.468 118.952 120.400 0.033 0.000 2.057 207 K HA -0.220 4.100 4.320 0.000 0.000 0.206 207 K C 2.141 178.792 176.600 0.084 0.000 1.050 207 K CA 1.652 57.953 56.287 0.024 0.000 0.935 207 K CB -0.352 32.142 32.500 -0.009 0.000 0.715 207 K HN 0.325 nan 8.250 nan 0.000 0.439 208 F N 1.116 121.101 119.950 0.057 0.000 2.084 208 F HA -0.239 4.288 4.527 0.000 0.000 0.296 208 F C 2.085 177.970 175.800 0.141 0.000 1.111 208 F CA 1.344 59.425 58.000 0.135 0.000 1.224 208 F CB -0.669 38.491 39.000 0.266 0.000 0.991 208 F HN 0.060 nan 8.300 nan 0.000 0.471 209 C N 0.631 119.980 119.300 0.082 0.000 2.413 209 C HA -0.223 4.237 4.460 0.000 0.000 0.277 209 C C 2.738 177.675 174.990 -0.089 0.000 1.265 209 C CA 1.414 60.421 59.018 -0.018 0.000 1.752 209 C CB -1.389 26.405 27.740 0.090 0.000 1.998 209 C HN 0.571 nan 8.230 nan 0.000 0.489 210 Q N -0.140 119.616 119.800 -0.073 0.000 2.170 210 Q HA -0.219 4.121 4.340 0.000 0.000 0.203 210 Q C 2.227 178.135 176.000 -0.154 0.000 0.976 210 Q CA 1.307 57.058 55.803 -0.087 0.000 0.858 210 Q CB -0.204 28.497 28.738 -0.063 0.000 0.907 210 Q HN 0.735 nan 8.270 nan 0.000 0.433 211 Q N -0.630 119.015 119.800 -0.257 0.000 2.291 211 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 211 Q C 0.787 176.465 176.000 -0.536 0.000 0.970 211 Q CA 0.712 56.281 55.803 -0.390 0.000 0.876 211 Q CB 0.284 28.731 28.738 -0.485 0.000 0.935 211 Q HN 0.487 nan 8.270 nan 0.000 0.455 212 H N -0.052 118.850 119.070 -0.281 0.000 2.528 212 H HA 0.085 4.642 4.556 0.000 0.000 0.282 212 H C -0.408 174.838 175.328 -0.137 0.000 1.097 212 H CA 0.047 55.957 56.048 -0.230 0.000 1.121 212 H CB 0.620 30.183 29.762 -0.333 0.000 1.590 212 H HN 0.208 nan 8.280 nan 0.000 0.553 213 D N 0.727 121.101 120.400 -0.043 0.000 2.837 213 D HA -0.190 4.450 4.640 0.000 0.000 0.230 213 D C 0.141 176.441 176.300 0.001 0.000 1.152 213 D CA 0.598 54.586 54.000 -0.020 0.000 0.736 213 D CB -1.553 39.243 40.800 -0.008 0.000 1.084 213 D HN 0.474 nan 8.370 nan 0.000 0.429 214 I N 0.611 121.181 120.570 -0.001 0.000 2.353 214 I HA 0.173 4.343 4.170 0.000 0.000 0.293 214 I C 0.788 176.914 176.117 0.016 0.000 0.992 214 I CA -0.742 60.566 61.300 0.014 0.000 1.268 214 I CB 1.681 39.690 38.000 0.015 0.000 1.387 214 I HN -0.308 nan 8.210 nan 0.000 0.478 215 V N 7.510 127.439 119.914 0.025 0.000 2.465 215 V HA 0.330 4.450 4.120 0.000 0.000 0.279 215 V C 0.357 176.473 176.094 0.037 0.000 1.045 215 V CA -0.466 61.847 62.300 0.022 0.000 0.938 215 V CB 1.589 33.423 31.823 0.018 0.000 0.986 215 V HN 0.462 nan 8.190 nan 0.000 0.467 216 I N 3.740 124.329 120.570 0.031 0.000 2.395 216 I HA 0.268 4.438 4.170 0.000 0.000 0.289 216 I C 0.371 176.517 176.117 0.048 0.000 1.023 216 I CA 0.131 61.458 61.300 0.044 0.000 1.350 216 I CB 1.485 39.504 38.000 0.032 0.000 1.409 216 I HN 0.546 nan 8.210 nan 0.000 0.507 217 T N 5.871 120.472 114.554 0.078 0.000 2.758 217 T HA 0.458 4.808 4.350 0.000 0.000 0.285 217 T C 0.008 174.766 174.700 0.097 0.000 0.981 217 T CA -0.480 61.682 62.100 0.103 0.000 0.965 217 T CB 1.259 70.220 68.868 0.155 0.000 0.927 217 T HN 0.659 nan 8.240 nan 0.000 0.448 218 A N 4.335 127.203 122.820 0.080 0.000 2.343 218 A HA 0.560 4.881 4.320 0.000 0.000 0.305 218 A C -0.143 177.528 177.584 0.145 0.000 1.308 218 A CA -0.627 51.447 52.037 0.062 0.000 0.949 218 A CB -0.513 18.521 19.000 0.057 0.000 1.148 218 A HN 0.806 nan 8.150 nan 0.000 0.545 219 Y N 0.968 121.336 120.300 0.114 0.000 2.326 219 Y HA 0.518 5.068 4.550 0.000 0.000 0.324 219 Y C 0.668 176.639 175.900 0.117 0.000 1.291 219 Y CA -1.293 56.869 58.100 0.103 0.000 1.348 219 Y CB 0.195 38.716 38.460 0.103 0.000 1.294 219 Y HN 0.710 nan 8.280 nan 0.000 0.525 220 S N 1.452 117.410 115.700 0.429 0.000 3.559 220 S HA -0.132 4.339 4.470 0.000 0.000 0.369 220 S C -1.607 173.150 174.600 0.261 0.000 0.987 220 S CA 0.671 59.050 58.200 0.299 0.000 1.187 220 S CB -1.277 62.160 63.200 0.395 0.000 0.914 220 S HN 0.868 nan 8.310 nan 0.000 0.480 221 P HA -0.013 nan 4.420 nan 0.000 0.228 221 P C 0.786 178.169 177.300 0.138 0.000 1.151 221 P CA 0.763 63.977 63.100 0.191 0.000 0.770 221 P CB 0.039 31.820 31.700 0.136 0.000 0.786 222 L N -1.757 119.504 121.223 0.064 0.000 2.728 222 L HA 0.386 4.726 4.340 0.000 0.000 0.238 222 L C 1.330 178.119 176.870 -0.135 0.000 1.143 222 L CA 0.471 55.296 54.840 -0.025 0.000 0.937 222 L CB -0.405 41.639 42.059 -0.026 0.000 1.225 222 L HN 0.069 nan 8.230 nan 0.000 0.507 223 G N 0.851 109.563 108.800 -0.148 0.000 2.141 223 G HA2 -0.280 3.681 3.960 0.000 0.000 0.231 223 G HA3 -0.280 3.681 3.960 0.000 0.000 0.231 223 G C 0.338 174.985 174.900 -0.422 0.000 0.984 223 G CA 0.503 45.370 45.100 -0.388 0.000 0.660 223 G HN 0.592 nan 8.290 nan 0.000 0.525 224 T N -3.894 110.560 114.554 -0.166 0.000 0.541 224 T HA 0.081 4.431 4.350 0.000 0.000 0.774 224 T C 1.217 175.823 174.700 -0.157 0.000 0.992 224 T CA 1.122 63.144 62.100 -0.130 0.000 4.077 224 T CB -1.305 67.493 68.868 -0.118 0.000 2.303 224 T HN 2.065 nan 8.240 nan 0.000 0.398 225 S N 0.600 116.238 115.700 -0.104 0.000 2.650 225 S HA 0.186 4.656 4.470 0.000 0.000 0.219 225 S C 0.976 175.530 174.600 -0.077 0.000 0.960 225 S CA 0.487 58.637 58.200 -0.085 0.000 0.925 225 S CB -0.663 62.505 63.200 -0.053 0.000 0.775 225 S HN 1.136 nan 8.310 nan 0.000 0.525 226 R N 1.122 121.558 120.500 -0.107 0.000 3.333 226 R HA -0.128 4.212 4.340 0.000 0.000 0.256 226 R C -0.659 175.639 176.300 -0.004 0.000 1.010 226 R CA 0.590 56.639 56.100 -0.085 0.000 0.680 226 R CB -2.363 27.864 30.300 -0.120 0.000 1.102 226 R HN 0.564 nan 8.270 nan 0.000 0.440 227 N N 1.803 120.535 118.700 0.053 0.000 2.442 227 N HA 0.071 4.811 4.740 0.000 0.000 0.265 227 N C -1.026 174.550 175.510 0.110 0.000 1.138 227 N CA -1.887 51.226 53.050 0.106 0.000 0.956 227 N CB 1.043 39.652 38.487 0.203 0.000 1.067 227 N HN 0.001 nan 8.380 nan 0.000 0.474 228 P HA -0.169 nan 4.420 nan 0.000 0.220 228 P C 1.498 178.785 177.300 -0.022 0.000 1.144 228 P CA 0.834 63.947 63.100 0.022 0.000 0.800 228 P CB 0.401 32.105 31.700 0.005 0.000 0.772 229 I N -2.247 118.297 120.570 -0.044 0.000 2.315 229 I HA -0.140 4.030 4.170 0.000 0.000 0.248 229 I C 1.826 177.674 176.117 -0.449 0.000 1.117 229 I CA 1.613 62.741 61.300 -0.286 0.000 1.404 229 I CB -1.335 36.444 38.000 -0.369 0.000 1.071 229 I HN 0.080 nan 8.210 nan 0.000 0.419 230 W N -0.421 120.854 121.300 -0.042 0.000 2.975 230 W HA 0.309 4.969 4.660 0.000 0.000 0.316 230 W C 0.229 176.750 176.519 0.003 0.000 1.131 230 W CA 0.059 57.380 57.345 -0.040 0.000 1.624 230 W CB -0.031 29.395 29.460 -0.057 0.000 1.038 230 W HN -0.353 nan 8.180 nan 0.000 0.571 231 V N 1.412 121.440 119.914 0.190 0.000 2.735 231 V HA 0.207 4.327 4.120 0.000 0.000 0.310 231 V C -0.527 175.636 176.094 0.115 0.000 1.061 231 V CA -1.119 61.278 62.300 0.161 0.000 0.913 231 V CB 1.910 33.804 31.823 0.117 0.000 1.005 231 V HN -0.114 nan 8.190 nan 0.000 0.428 232 N N 3.193 121.977 118.700 0.141 0.000 2.466 232 N HA 0.091 4.831 4.740 0.000 0.000 0.263 232 N C 0.801 176.378 175.510 0.112 0.000 1.178 232 N CA -0.015 53.098 53.050 0.104 0.000 0.983 232 N CB 0.955 39.501 38.487 0.097 0.000 1.331 232 N HN 0.420 nan 8.380 nan 0.000 0.500 233 V N 2.079 122.035 119.914 0.070 0.000 2.944 233 V HA -0.227 3.894 4.120 0.000 0.000 0.265 233 V C 2.235 178.367 176.094 0.063 0.000 1.125 233 V CA 1.759 64.092 62.300 0.054 0.000 1.145 233 V CB -0.997 30.843 31.823 0.029 0.000 0.725 233 V HN 0.737 nan 8.190 nan 0.000 0.510 234 S N 0.350 116.090 115.700 0.066 0.000 2.423 234 S HA -0.080 4.390 4.470 0.000 0.000 0.231 234 S C 1.378 176.026 174.600 0.079 0.000 1.014 234 S CA 0.789 59.023 58.200 0.058 0.000 0.965 234 S CB -0.293 62.934 63.200 0.044 0.000 0.785 234 S HN 0.826 nan 8.310 nan 0.000 0.495 235 S N 2.694 118.470 115.700 0.127 0.000 2.579 235 S HA 0.362 4.832 4.470 0.000 0.000 0.275 235 S C -2.516 172.205 174.600 0.202 0.000 1.345 235 S CA -1.195 57.110 58.200 0.176 0.000 1.031 235 S CB 0.422 63.801 63.200 0.299 0.000 0.892 235 S HN 0.337 nan 8.310 nan 0.000 0.529 236 P HA 0.297 nan 4.420 nan 0.000 0.276 236 P C -2.651 174.825 177.300 0.293 0.000 1.230 236 P CA -1.645 61.576 63.100 0.201 0.000 0.776 236 P CB -0.181 31.623 31.700 0.173 0.000 0.888 237 P HA -0.008 nan 4.420 nan 0.000 0.267 237 P C 1.050 178.390 177.300 0.066 0.000 1.205 237 P CA -0.285 62.841 63.100 0.044 0.000 0.765 237 P CB 0.766 32.453 31.700 -0.023 0.000 0.828 238 L N 5.034 126.232 121.223 -0.043 0.000 2.043 238 L HA -0.187 4.154 4.340 0.000 0.000 0.212 238 L C 1.961 178.698 176.870 -0.221 0.000 1.075 238 L CA 1.857 56.545 54.840 -0.253 0.000 0.752 238 L CB -0.984 40.858 42.059 -0.362 0.000 0.891 238 L HN 0.348 nan 8.230 nan 0.000 0.432 239 L N -0.503 120.632 121.223 -0.146 0.000 2.622 239 L HA -0.040 4.300 4.340 0.000 0.000 0.233 239 L C 1.480 178.317 176.870 -0.054 0.000 1.156 239 L CA 0.208 54.989 54.840 -0.100 0.000 0.866 239 L CB -0.560 41.449 42.059 -0.083 0.000 0.980 239 L HN 0.215 nan 8.230 nan 0.000 0.448 240 K N -0.335 120.048 120.400 -0.029 0.000 2.358 240 K HA 0.107 4.428 4.320 0.000 0.000 0.200 240 K C -0.076 176.543 176.600 0.031 0.000 1.030 240 K CA -0.069 56.222 56.287 0.006 0.000 1.097 240 K CB 0.006 32.520 32.500 0.024 0.000 0.862 240 K HN 0.179 nan 8.250 nan 0.000 0.534 241 D N 0.618 121.035 120.400 0.028 0.000 2.487 241 D HA 0.033 4.673 4.640 0.000 0.000 0.243 241 D C 1.224 177.549 176.300 0.043 0.000 1.154 241 D CA 0.117 54.162 54.000 0.075 0.000 0.876 241 D CB 1.059 41.888 40.800 0.048 0.000 1.161 241 D HN 0.149 nan 8.370 nan 0.000 0.478 242 A N 3.826 126.679 122.820 0.055 0.000 1.908 242 A HA -0.191 4.129 4.320 0.000 0.000 0.218 242 A C 1.909 179.508 177.584 0.025 0.000 1.181 242 A CA 1.174 53.231 52.037 0.034 0.000 0.627 242 A CB -0.650 18.370 19.000 0.033 0.000 0.818 242 A HN 0.685 nan 8.150 nan 0.000 0.445 243 L N -0.251 120.991 121.223 0.031 0.000 2.056 243 L HA -0.065 4.275 4.340 0.000 0.000 0.207 243 L C 2.250 179.127 176.870 0.012 0.000 1.078 243 L CA 1.577 56.429 54.840 0.021 0.000 0.749 243 L CB -0.452 41.620 42.059 0.021 0.000 0.901 243 L HN 0.409 nan 8.230 nan 0.000 0.433 244 L N -0.578 120.644 121.223 -0.002 0.000 2.056 244 L HA -0.186 4.154 4.340 0.000 0.000 0.207 244 L C 2.324 179.195 176.870 0.001 0.000 1.078 244 L CA 1.259 56.090 54.840 -0.015 0.000 0.749 244 L CB -0.806 41.220 42.059 -0.055 0.000 0.901 244 L HN 0.399 nan 8.230 nan 0.000 0.433 245 N N -0.696 118.004 118.700 0.000 0.000 2.216 245 N HA -0.151 4.589 4.740 0.000 0.000 0.183 245 N C 2.090 177.604 175.510 0.006 0.000 1.017 245 N CA 1.413 54.463 53.050 0.001 0.000 0.861 245 N CB 0.105 38.592 38.487 -0.000 0.000 0.986 245 N HN 0.182 nan 8.380 nan 0.000 0.428 246 S N 0.846 116.552 115.700 0.011 0.000 2.355 246 S HA -0.028 4.442 4.470 0.000 0.000 0.222 246 S C 1.954 176.566 174.600 0.019 0.000 1.031 246 S CA 0.532 58.737 58.200 0.009 0.000 0.993 246 S CB -0.097 63.109 63.200 0.010 0.000 0.859 246 S HN 0.056 nan 8.310 nan 0.000 0.453 247 L N 1.833 123.082 121.223 0.044 0.000 2.083 247 L HA 0.075 4.415 4.340 0.000 0.000 0.209 247 L C 2.617 179.562 176.870 0.124 0.000 1.083 247 L CA 1.851 56.751 54.840 0.100 0.000 0.752 247 L CB -1.534 40.599 42.059 0.124 0.000 0.899 247 L HN 0.460 nan 8.230 nan 0.000 0.433 248 G N -0.930 107.909 108.800 0.065 0.000 2.440 248 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 248 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 248 G C 1.712 176.616 174.900 0.006 0.000 1.154 248 G CA 0.496 45.615 45.100 0.032 0.000 0.767 248 G HN 0.241 nan 8.290 nan 0.000 0.552 249 K N 0.348 120.744 120.400 -0.007 0.000 2.063 249 K HA -0.085 4.235 4.320 0.000 0.000 0.208 249 K C 2.382 178.946 176.600 -0.061 0.000 1.048 249 K CA 0.946 57.214 56.287 -0.031 0.000 0.928 249 K CB -0.395 32.088 32.500 -0.028 0.000 0.713 249 K HN 0.321 nan 8.250 nan 0.000 0.442 250 R N -0.028 120.426 120.500 -0.076 0.000 2.083 250 R HA -0.165 4.175 4.340 0.000 0.000 0.237 250 R C 1.434 177.537 176.300 -0.330 0.000 1.137 250 R CA 1.682 57.657 56.100 -0.209 0.000 0.951 250 R CB -0.110 30.041 30.300 -0.247 0.000 0.851 250 R HN 0.231 nan 8.270 nan 0.000 0.434 251 Y N -0.475 119.753 120.300 -0.121 0.000 2.458 251 Y HA 0.169 4.720 4.550 0.000 0.000 0.256 251 Y C 0.302 176.057 175.900 -0.241 0.000 1.159 251 Y CA -0.038 57.936 58.100 -0.209 0.000 1.261 251 Y CB 0.275 38.499 38.460 -0.393 0.000 1.119 251 Y HN 0.211 nan 8.280 nan 0.000 0.524 252 N N 0.915 119.578 118.700 -0.061 0.000 2.740 252 N HA -0.201 4.539 4.740 0.000 0.000 0.248 252 N C -1.118 174.328 175.510 -0.107 0.000 1.062 252 N CA 0.511 53.517 53.050 -0.072 0.000 0.704 252 N CB -0.609 37.842 38.487 -0.061 0.000 0.968 252 N HN 0.070 nan 8.380 nan 0.000 0.547 253 K N -0.533 119.791 120.400 -0.128 0.000 2.350 253 K HA 0.547 4.867 4.320 0.000 0.000 0.241 253 K C 0.399 176.952 176.600 -0.078 0.000 0.994 253 K CA -0.289 55.899 56.287 -0.164 0.000 0.839 253 K CB 1.039 33.327 32.500 -0.353 0.000 1.244 253 K HN 0.303 nan 8.250 nan 0.000 0.443 254 T N -2.438 112.083 114.554 -0.055 0.000 2.874 254 T HA 0.362 4.712 4.350 0.000 0.000 0.281 254 T C 1.366 176.056 174.700 -0.015 0.000 0.994 254 T CA -0.183 61.901 62.100 -0.027 0.000 1.015 254 T CB 1.298 70.157 68.868 -0.016 0.000 1.028 254 T HN 0.482 nan 8.240 nan 0.000 0.523 255 A N 1.099 123.910 122.820 -0.014 0.000 1.940 255 A HA 0.137 4.457 4.320 0.000 0.000 0.219 255 A C 2.598 180.175 177.584 -0.013 0.000 1.176 255 A CA 1.854 53.881 52.037 -0.016 0.000 0.631 255 A CB -1.525 17.457 19.000 -0.031 0.000 0.814 255 A HN 1.230 nan 8.150 nan 0.000 0.446 256 A N -0.823 121.990 122.820 -0.012 0.000 1.902 256 A HA -0.213 4.107 4.320 0.000 0.000 0.217 256 A C 2.106 179.701 177.584 0.018 0.000 1.181 256 A CA 1.656 53.691 52.037 -0.004 0.000 0.623 256 A CB -0.553 18.446 19.000 -0.002 0.000 0.818 256 A HN 0.636 nan 8.150 nan 0.000 0.443 257 Q N -0.745 119.069 119.800 0.024 0.000 2.170 257 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 257 Q C 1.912 177.987 176.000 0.125 0.000 0.976 257 Q CA 1.072 56.907 55.803 0.053 0.000 0.858 257 Q CB -0.178 28.580 28.738 0.033 0.000 0.907 257 Q HN 0.618 nan 8.270 nan 0.000 0.433 258 I N 0.192 120.826 120.570 0.107 0.000 2.233 258 I HA -0.184 3.986 4.170 0.000 0.000 0.243 258 I C 2.501 178.685 176.117 0.113 0.000 1.093 258 I CA 1.042 62.428 61.300 0.143 0.000 1.380 258 I CB -1.366 36.686 38.000 0.088 0.000 1.067 258 I HN 0.170 nan 8.210 nan 0.000 0.413 259 V N -0.547 119.411 119.914 0.073 0.000 2.407 259 V HA -0.193 3.927 4.120 0.000 0.000 0.248 259 V C 2.362 178.545 176.094 0.149 0.000 1.055 259 V CA 1.355 63.722 62.300 0.110 0.000 1.049 259 V CB -0.977 30.876 31.823 0.050 0.000 0.662 259 V HN 0.283 nan 8.190 nan 0.000 0.455 260 L N -0.160 121.101 121.223 0.063 0.000 2.056 260 L HA -0.081 4.259 4.340 0.000 0.000 0.207 260 L C 2.937 179.762 176.870 -0.075 0.000 1.078 260 L CA 2.067 56.906 54.840 -0.002 0.000 0.749 260 L CB -0.623 41.410 42.059 -0.044 0.000 0.901 260 L HN 0.339 nan 8.230 nan 0.000 0.433 261 R N 0.383 120.824 120.500 -0.099 0.000 2.096 261 R HA -0.228 4.112 4.340 0.000 0.000 0.235 261 R C 2.197 178.411 176.300 -0.144 0.000 1.127 261 R CA 1.546 57.495 56.100 -0.251 0.000 0.968 261 R CB -0.882 29.159 30.300 -0.431 0.000 0.861 261 R HN 0.253 nan 8.270 nan 0.000 0.440 262 F N 1.059 120.929 119.950 -0.134 0.000 2.091 262 F HA -0.232 4.295 4.527 0.000 0.000 0.299 262 F C 1.696 177.451 175.800 -0.076 0.000 1.103 262 F CA 2.007 59.954 58.000 -0.088 0.000 1.228 262 F CB -0.547 38.431 39.000 -0.038 0.000 0.984 262 F HN 0.115 nan 8.300 nan 0.000 0.477 263 N N 0.945 119.468 118.700 -0.294 0.000 2.250 263 N HA -0.097 4.643 4.740 0.000 0.000 0.181 263 N C 2.053 177.400 175.510 -0.272 0.000 1.017 263 N CA 1.680 54.506 53.050 -0.374 0.000 0.866 263 N CB -0.436 37.984 38.487 -0.111 0.000 0.985 263 N HN 0.643 nan 8.380 nan 0.000 0.429 264 I N -0.901 119.549 120.570 -0.200 0.000 2.546 264 I HA -0.100 4.070 4.170 0.000 0.000 0.255 264 I C 2.120 178.136 176.117 -0.169 0.000 1.163 264 I CA 1.119 62.325 61.300 -0.156 0.000 1.457 264 I CB -0.302 37.608 38.000 -0.150 0.000 1.092 264 I HN -0.016 nan 8.210 nan 0.000 0.434 265 Q N 2.044 121.709 119.800 -0.225 0.000 2.297 265 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 265 Q C 1.765 177.649 176.000 -0.194 0.000 0.962 265 Q CA 1.050 56.734 55.803 -0.198 0.000 0.879 265 Q CB 0.095 28.711 28.738 -0.204 0.000 0.947 265 Q HN 0.677 nan 8.270 nan 0.000 0.462 266 R N -1.767 118.574 120.500 -0.266 0.000 2.427 266 R HA 0.330 4.670 4.340 0.000 0.000 0.262 266 R C 0.892 177.092 176.300 -0.167 0.000 0.943 266 R CA 0.471 56.427 56.100 -0.240 0.000 1.081 266 R CB 0.244 30.324 30.300 -0.367 0.000 1.166 266 R HN 0.160 nan 8.270 nan 0.000 0.534 267 G N 0.429 109.149 108.800 -0.133 0.000 2.143 267 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 267 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 267 G C -0.065 174.790 174.900 -0.075 0.000 0.981 267 G CA 0.082 45.130 45.100 -0.086 0.000 0.665 267 G HN 0.180 nan 8.290 nan 0.000 0.528 268 V N 1.347 121.200 119.914 -0.101 0.000 2.370 268 V HA 0.493 4.613 4.120 0.000 0.000 0.279 268 V C 1.093 177.166 176.094 -0.035 0.000 1.029 268 V CA -0.831 61.428 62.300 -0.069 0.000 0.870 268 V CB 1.697 33.461 31.823 -0.098 0.000 0.984 268 V HN 0.262 nan 8.190 nan 0.000 0.451 269 V N 6.261 126.179 119.914 0.007 0.000 2.655 269 V HA 0.195 4.315 4.120 0.000 0.000 0.300 269 V C 0.251 176.375 176.094 0.049 0.000 1.044 269 V CA 0.062 62.388 62.300 0.044 0.000 1.095 269 V CB 1.341 33.213 31.823 0.082 0.000 0.952 269 V HN 0.768 nan 8.190 nan 0.000 0.485 270 V N 4.190 124.131 119.914 0.047 0.000 2.604 270 V HA 0.697 4.817 4.120 0.000 0.000 0.305 270 V C -0.246 175.878 176.094 0.049 0.000 1.043 270 V CA -0.679 61.651 62.300 0.051 0.000 0.888 270 V CB 1.738 33.579 31.823 0.030 0.000 0.995 270 V HN 0.786 nan 8.190 nan 0.000 0.429 271 I N 1.082 121.691 120.570 0.066 0.000 2.976 271 I HA 0.514 4.684 4.170 0.000 0.000 0.328 271 I C -2.458 173.710 176.117 0.085 0.000 1.396 271 I CA -1.844 59.480 61.300 0.041 0.000 0.869 271 I CB 1.104 39.111 38.000 0.012 0.000 2.156 271 I HN 0.413 nan 8.210 nan 0.000 0.595 272 P HA -0.034 nan 4.420 nan 0.000 0.265 272 P C -0.550 176.795 177.300 0.074 0.000 1.193 272 P CA 0.210 63.366 63.100 0.093 0.000 0.765 272 P CB 1.166 32.932 31.700 0.109 0.000 0.823 273 K N 2.325 122.736 120.400 0.019 0.000 2.159 273 K HA 0.468 4.788 4.320 0.000 0.000 0.266 273 K C -1.047 175.514 176.600 -0.065 0.000 0.975 273 K CA -0.490 55.771 56.287 -0.044 0.000 0.865 273 K CB 0.946 33.368 32.500 -0.131 0.000 1.087 273 K HN 0.466 nan 8.250 nan 0.000 0.446 274 S N 4.368 120.049 115.700 -0.031 0.000 2.563 274 S HA 0.508 4.978 4.470 0.000 0.000 0.279 274 S C -1.134 173.619 174.600 0.254 0.000 1.155 274 S CA -0.572 57.641 58.200 0.022 0.000 0.928 274 S CB 0.323 63.557 63.200 0.058 0.000 1.107 274 S HN 0.414 nan 8.310 nan 0.000 0.462 275 F N 2.884 122.800 119.950 -0.055 0.000 2.708 275 F HA 0.425 4.952 4.527 0.000 0.000 0.300 275 F C 0.684 176.456 175.800 -0.047 0.000 1.118 275 F CA -0.889 57.073 58.000 -0.063 0.000 1.307 275 F CB -0.385 38.572 39.000 -0.071 0.000 0.986 275 F HN 0.568 nan 8.300 nan 0.000 0.522 276 N N 0.703 119.489 118.700 0.142 0.000 2.408 276 N HA 0.261 5.001 4.740 0.000 0.000 0.280 276 N C 0.955 176.497 175.510 0.053 0.000 1.002 276 N CA -0.272 52.823 53.050 0.074 0.000 0.907 276 N CB 1.245 39.764 38.487 0.054 0.000 1.161 276 N HN 0.029 nan 8.380 nan 0.000 0.488 277 L N 3.561 124.803 121.223 0.032 0.000 1.978 277 L HA -0.154 4.186 4.340 0.000 0.000 0.218 277 L C 1.526 178.422 176.870 0.043 0.000 1.075 277 L CA 2.057 56.912 54.840 0.025 0.000 0.767 277 L CB -0.674 41.394 42.059 0.014 0.000 0.890 277 L HN 0.705 nan 8.230 nan 0.000 0.434 278 E N -0.312 119.913 120.200 0.042 0.000 2.058 278 E HA -0.187 4.163 4.350 0.000 0.000 0.194 278 E C 2.343 178.982 176.600 0.066 0.000 0.997 278 E CA 1.559 57.989 56.400 0.049 0.000 0.801 278 E CB -0.258 29.464 29.700 0.036 0.000 0.746 278 E HN 0.445 nan 8.360 nan 0.000 0.450 279 R N -0.030 120.507 120.500 0.062 0.000 2.148 279 R HA 0.029 4.370 4.340 0.000 0.000 0.227 279 R C 2.301 178.669 176.300 0.113 0.000 1.103 279 R CA 0.784 56.928 56.100 0.073 0.000 0.983 279 R CB -0.253 30.078 30.300 0.053 0.000 0.874 279 R HN 0.234 nan 8.270 nan 0.000 0.451 280 I N 0.861 121.498 120.570 0.112 0.000 2.252 280 I HA -0.286 3.884 4.170 0.000 0.000 0.245 280 I C 2.590 178.875 176.117 0.280 0.000 1.102 280 I CA 1.286 62.675 61.300 0.147 0.000 1.385 280 I CB -0.189 37.837 38.000 0.042 0.000 1.064 280 I HN 0.130 nan 8.210 nan 0.000 0.414 281 K N 1.098 121.619 120.400 0.203 0.000 2.062 281 K HA -0.228 4.092 4.320 0.000 0.000 0.205 281 K C 2.101 178.831 176.600 0.217 0.000 1.051 281 K CA 1.420 57.842 56.287 0.224 0.000 0.941 281 K CB -0.029 32.557 32.500 0.144 0.000 0.719 281 K HN 0.262 nan 8.250 nan 0.000 0.440 282 E N 0.674 120.965 120.200 0.151 0.000 2.038 282 E HA -0.228 4.122 4.350 0.000 0.000 0.195 282 E C 1.423 178.090 176.600 0.111 0.000 1.000 282 E CA 1.539 58.003 56.400 0.107 0.000 0.803 282 E CB -0.053 29.690 29.700 0.072 0.000 0.750 282 E HN 0.324 nan 8.360 nan 0.000 0.448 283 N N -0.176 118.615 118.700 0.151 0.000 2.443 283 N HA -0.155 4.585 4.740 0.000 0.000 0.184 283 N C 1.295 176.857 175.510 0.087 0.000 1.037 283 N CA 0.753 53.882 53.050 0.131 0.000 0.896 283 N CB -0.289 38.315 38.487 0.195 0.000 0.959 283 N HN 0.258 nan 8.380 nan 0.000 0.442 284 F N 1.608 121.529 119.950 -0.048 0.000 2.698 284 F HA 0.137 4.664 4.527 0.000 0.000 0.295 284 F C 0.623 176.324 175.800 -0.166 0.000 1.124 284 F CA 0.130 57.994 58.000 -0.226 0.000 1.426 284 F CB 0.235 39.083 39.000 -0.253 0.000 1.120 284 F HN -0.159 nan 8.300 nan 0.000 0.583 285 Q N 2.379 122.137 119.800 -0.070 0.000 3.254 285 Q HA 0.170 4.510 4.340 0.000 0.000 0.315 285 Q C 0.625 176.533 176.000 -0.154 0.000 1.405 285 Q CA 0.332 56.083 55.803 -0.087 0.000 0.966 285 Q CB -0.898 27.860 28.738 0.034 0.000 1.706 285 Q HN 0.690 nan 8.270 nan 0.000 0.525 286 I N -4.545 115.717 120.570 -0.513 0.000 3.658 286 I HA 0.289 4.459 4.170 0.000 0.000 0.328 286 I C -0.264 175.331 176.117 -0.871 0.000 1.567 286 I CA -0.248 60.719 61.300 -0.554 0.000 1.078 286 I CB 0.054 37.658 38.000 -0.660 0.000 1.267 286 I HN -0.102 nan 8.210 nan 0.000 0.495 287 F N 1.483 121.290 119.950 -0.237 0.000 2.706 287 F HA 0.182 4.709 4.527 0.000 0.000 0.313 287 F C 1.396 177.130 175.800 -0.110 0.000 1.096 287 F CA -0.454 57.404 58.000 -0.237 0.000 1.219 287 F CB 0.205 39.041 39.000 -0.273 0.000 1.051 287 F HN 0.172 nan 8.300 nan 0.000 0.568 288 D N 0.443 120.924 120.400 0.135 0.000 2.358 288 D HA 0.096 4.736 4.640 0.000 0.000 0.224 288 D C 0.036 176.495 176.300 0.264 0.000 1.123 288 D CA 0.115 54.219 54.000 0.172 0.000 0.833 288 D CB -0.531 40.361 40.800 0.153 0.000 0.946 288 D HN 0.233 nan 8.370 nan 0.000 0.505 289 F N -0.992 118.918 119.950 -0.067 0.000 2.770 289 F HA 0.611 5.138 4.527 0.000 0.000 0.313 289 F C -1.639 174.062 175.800 -0.166 0.000 1.154 289 F CA -1.317 56.622 58.000 -0.102 0.000 0.923 289 F CB 0.848 39.753 39.000 -0.159 0.000 1.301 289 F HN -0.121 nan 8.300 nan 0.000 0.449 290 S N 1.542 117.068 115.700 -0.291 0.000 2.595 290 S HA 0.838 5.308 4.470 0.000 0.000 0.281 290 S C -1.516 172.928 174.600 -0.260 0.000 1.117 290 S CA -0.968 56.996 58.200 -0.394 0.000 0.873 290 S CB 1.815 64.910 63.200 -0.174 0.000 1.108 290 S HN 0.922 nan 8.310 nan 0.000 0.477 291 L N 2.496 123.585 121.223 -0.223 0.000 2.334 291 L HA 0.515 4.855 4.340 0.000 0.000 0.277 291 L C 1.098 177.992 176.870 0.041 0.000 1.075 291 L CA -0.709 54.101 54.840 -0.051 0.000 0.804 291 L CB 1.598 43.650 42.059 -0.013 0.000 1.174 291 L HN 0.998 nan 8.230 nan 0.000 0.438 292 T N -2.317 112.311 114.554 0.123 0.000 2.828 292 T HA 0.071 4.421 4.350 0.000 0.000 0.290 292 T C 0.911 175.655 174.700 0.073 0.000 1.019 292 T CA -0.547 61.612 62.100 0.098 0.000 1.031 292 T CB 1.314 70.252 68.868 0.117 0.000 1.001 292 T HN 0.601 nan 8.240 nan 0.000 0.531 293 E N 0.566 120.798 120.200 0.053 0.000 2.085 293 E HA -0.137 4.213 4.350 0.000 0.000 0.194 293 E C 1.989 178.621 176.600 0.053 0.000 0.994 293 E CA 1.576 58.003 56.400 0.045 0.000 0.801 293 E CB -0.353 29.366 29.700 0.031 0.000 0.743 293 E HN 0.802 nan 8.360 nan 0.000 0.453 294 E N 0.237 120.469 120.200 0.053 0.000 2.106 294 E HA -0.145 4.205 4.350 0.000 0.000 0.192 294 E C 1.965 178.601 176.600 0.060 0.000 0.984 294 E CA 1.217 57.647 56.400 0.050 0.000 0.806 294 E CB -0.124 29.602 29.700 0.043 0.000 0.750 294 E HN 0.391 nan 8.360 nan 0.000 0.458 295 E N -0.321 119.929 120.200 0.082 0.000 2.072 295 E HA -0.123 4.227 4.350 0.000 0.000 0.191 295 E C 1.882 178.534 176.600 0.088 0.000 0.985 295 E CA 0.949 57.405 56.400 0.094 0.000 0.801 295 E CB -0.034 29.754 29.700 0.147 0.000 0.750 295 E HN 0.170 nan 8.360 nan 0.000 0.452 296 M N 0.630 120.299 119.600 0.116 0.000 2.149 296 M HA -0.164 4.316 4.480 0.000 0.000 0.261 296 M C 2.208 178.598 176.300 0.151 0.000 1.064 296 M CA 1.427 56.841 55.300 0.190 0.000 1.102 296 M CB -0.637 32.061 32.600 0.163 0.000 1.369 296 M HN -0.085 nan 8.290 nan 0.000 0.408 297 K N 0.721 121.174 120.400 0.089 0.000 2.026 297 K HA -0.152 4.168 4.320 0.000 0.000 0.208 297 K C 1.566 178.183 176.600 0.029 0.000 1.048 297 K CA 1.576 57.898 56.287 0.059 0.000 0.929 297 K CB -0.080 32.445 32.500 0.041 0.000 0.713 297 K HN 0.238 nan 8.250 nan 0.000 0.439 298 D N 0.235 120.646 120.400 0.018 0.000 2.117 298 D HA -0.158 4.483 4.640 0.000 0.000 0.197 298 D C 1.954 178.223 176.300 -0.052 0.000 0.987 298 D CA 1.323 55.320 54.000 -0.005 0.000 0.829 298 D CB -0.103 40.701 40.800 0.007 0.000 0.961 298 D HN 0.289 nan 8.370 nan 0.000 0.460 299 I N 1.047 121.549 120.570 -0.114 0.000 2.252 299 I HA -0.186 3.984 4.170 0.000 0.000 0.245 299 I C 2.519 178.412 176.117 -0.373 0.000 1.102 299 I CA 0.852 61.963 61.300 -0.314 0.000 1.385 299 I CB -0.191 37.460 38.000 -0.582 0.000 1.064 299 I HN -0.082 nan 8.210 nan 0.000 0.414 300 E N 1.310 121.378 120.200 -0.221 0.000 2.118 300 E HA -0.229 4.121 4.350 0.000 0.000 0.195 300 E C 2.201 178.786 176.600 -0.025 0.000 0.992 300 E CA 1.489 57.872 56.400 -0.028 0.000 0.804 300 E CB -0.029 29.758 29.700 0.146 0.000 0.741 300 E HN 0.478 nan 8.360 nan 0.000 0.458 301 A N 0.546 123.350 122.820 -0.027 0.000 2.225 301 A HA -0.077 4.243 4.320 0.000 0.000 0.215 301 A C 2.112 179.690 177.584 -0.010 0.000 1.164 301 A CA 0.479 52.507 52.037 -0.015 0.000 0.710 301 A CB -0.431 18.564 19.000 -0.010 0.000 0.780 301 A HN 0.216 nan 8.150 nan 0.000 0.473 302 L N -0.488 120.733 121.223 -0.004 0.000 2.478 302 L HA -0.033 4.307 4.340 0.000 0.000 0.223 302 L C 0.856 177.781 176.870 0.092 0.000 1.140 302 L CA -0.189 54.693 54.840 0.069 0.000 0.842 302 L CB -0.620 41.523 42.059 0.141 0.000 0.953 302 L HN 0.374 nan 8.230 nan 0.000 0.452 303 N N 1.506 120.234 118.700 0.047 0.000 2.374 303 N HA -0.116 4.624 4.740 0.000 0.000 0.269 303 N C 0.698 176.196 175.510 -0.019 0.000 1.310 303 N CA 0.759 53.826 53.050 0.029 0.000 0.877 303 N CB 0.511 38.978 38.487 -0.033 0.000 1.096 303 N HN 0.115 nan 8.380 nan 0.000 0.484 304 K N 2.178 122.567 120.400 -0.018 0.000 2.361 304 K HA 0.137 4.457 4.320 0.000 0.000 0.194 304 K C -0.210 176.387 176.600 -0.005 0.000 1.032 304 K CA -0.231 56.015 56.287 -0.068 0.000 1.048 304 K CB 0.172 32.565 32.500 -0.178 0.000 0.842 304 K HN 0.553 nan 8.250 nan 0.000 0.526 305 N N 0.834 119.563 118.700 0.048 0.000 2.735 305 N HA -0.140 4.600 4.740 0.000 0.000 0.248 305 N C -1.449 174.238 175.510 0.295 0.000 1.083 305 N CA 0.697 53.812 53.050 0.109 0.000 0.703 305 N CB -1.127 37.362 38.487 0.002 0.000 1.005 305 N HN -0.056 nan 8.380 nan 0.000 0.550 306 V N 0.792 120.877 119.914 0.285 0.000 2.525 306 V HA 0.366 4.486 4.120 0.000 0.000 0.299 306 V C 0.532 176.466 176.094 -0.267 0.000 1.034 306 V CA -0.818 61.483 62.300 0.001 0.000 0.863 306 V CB 2.195 33.961 31.823 -0.096 0.000 0.999 306 V HN 0.084 nan 8.190 nan 0.000 0.423 307 R N 3.019 123.171 120.500 -0.580 0.000 2.490 307 R HA 0.483 4.823 4.340 0.000 0.000 0.278 307 R C 0.245 176.321 176.300 -0.373 0.000 1.069 307 R CA -0.272 55.348 56.100 -0.799 0.000 1.080 307 R CB 1.042 30.779 30.300 -0.938 0.000 1.030 307 R HN 0.647 nan 8.270 nan 0.000 0.491 308 F N 0.274 120.163 119.950 -0.102 0.000 2.335 308 F HA 0.033 4.560 4.527 0.000 0.000 0.296 308 F C 0.794 176.601 175.800 0.012 0.000 1.091 308 F CA 0.142 58.149 58.000 0.013 0.000 1.399 308 F CB 0.710 39.758 39.000 0.080 0.000 1.067 308 F HN 0.130 nan 8.300 nan 0.000 0.520 309 V N 1.243 121.253 119.914 0.159 0.000 2.277 309 V HA 0.122 4.242 4.120 0.000 0.000 0.269 309 V C 0.084 176.211 176.094 0.055 0.000 1.036 309 V CA -0.269 62.134 62.300 0.171 0.000 0.821 309 V CB 0.741 32.725 31.823 0.269 0.000 1.052 309 V HN 0.252 nan 8.190 nan 0.000 0.462 310 E N 3.931 124.209 120.200 0.130 0.000 2.415 310 E HA 0.268 4.619 4.350 0.000 0.000 0.197 310 E C 0.492 177.383 176.600 0.485 0.000 1.007 310 E CA -0.128 56.388 56.400 0.193 0.000 0.890 310 E CB 0.320 30.103 29.700 0.139 0.000 0.891 310 E HN 0.617 nan 8.360 nan 0.000 0.496 311 L N 1.555 123.007 121.223 0.383 0.000 3.739 311 L HA -0.265 4.075 4.340 0.000 0.000 0.442 311 L C 0.926 177.929 176.870 0.222 0.000 1.241 311 L CA -0.230 54.798 54.840 0.314 0.000 0.819 311 L CB -1.570 40.834 42.059 0.575 0.000 1.679 311 L HN 0.304 nan 8.230 nan 0.000 0.889 312 L N -0.246 121.025 121.223 0.081 0.000 2.191 312 L HA -0.207 4.133 4.340 0.000 0.000 0.212 312 L C 2.630 179.422 176.870 -0.130 0.000 1.103 312 L CA 1.710 56.542 54.840 -0.013 0.000 0.769 312 L CB -0.388 41.664 42.059 -0.010 0.000 0.908 312 L HN 0.709 nan 8.230 nan 0.000 0.438 313 M N -1.928 117.501 119.600 -0.285 0.000 2.539 313 M HA -0.167 4.313 4.480 0.000 0.000 0.261 313 M C 0.597 176.694 176.300 -0.338 0.000 1.069 313 M CA 1.554 56.645 55.300 -0.347 0.000 1.081 313 M CB -0.658 31.610 32.600 -0.554 0.000 1.412 313 M HN 0.286 nan 8.290 nan 0.000 0.482 314 W N 2.482 123.724 121.300 -0.097 0.000 2.506 314 W HA 0.327 4.987 4.660 0.000 0.000 0.394 314 W C 1.564 178.007 176.519 -0.127 0.000 0.920 314 W CA -0.542 56.773 57.345 -0.051 0.000 2.221 314 W CB -0.819 28.654 29.460 0.022 0.000 1.197 314 W HN 0.477 nan 8.180 nan 0.000 0.627 315 R N 0.005 120.366 120.500 -0.232 0.000 2.241 315 R HA -0.095 4.245 4.340 0.000 0.000 0.224 315 R C 0.561 176.736 176.300 -0.209 0.000 1.101 315 R CA 1.624 57.246 56.100 -0.796 0.000 0.995 315 R CB -0.277 29.707 30.300 -0.526 0.000 0.870 315 R HN -0.072 nan 8.270 nan 0.000 0.463 316 D N 0.056 120.501 120.400 0.075 0.000 2.333 316 D HA -0.065 4.575 4.640 0.000 0.000 0.208 316 D C 0.246 176.658 176.300 0.187 0.000 0.984 316 D CA 0.294 54.397 54.000 0.172 0.000 0.873 316 D CB -0.306 40.626 40.800 0.219 0.000 0.935 316 D HN 0.268 nan 8.370 nan 0.000 0.521 317 H N 2.124 121.220 119.070 0.043 0.000 3.034 317 H HA -0.018 4.538 4.556 0.000 0.000 0.324 317 H C -1.496 173.792 175.328 -0.067 0.000 1.015 317 H CA -0.801 55.094 56.048 -0.255 0.000 1.429 317 H CB 1.601 31.008 29.762 -0.592 0.000 1.429 317 H HN -0.193 nan 8.280 nan 0.000 0.585 318 P HA -0.160 nan 4.420 nan 0.000 0.217 318 P C 0.574 177.924 177.300 0.083 0.000 1.148 318 P CA 1.356 64.411 63.100 -0.076 0.000 0.834 318 P CB 0.365 31.948 31.700 -0.194 0.000 0.783 319 E N -2.381 117.994 120.200 0.293 0.000 2.451 319 E HA 0.037 4.387 4.350 0.000 0.000 0.194 319 E C -0.085 176.482 176.600 -0.055 0.000 1.027 319 E CA -0.617 55.825 56.400 0.069 0.000 0.914 319 E CB -0.607 29.065 29.700 -0.048 0.000 1.054 319 E HN 0.342 nan 8.360 nan 0.000 0.461 320 Y N 3.997 124.255 120.300 -0.071 0.000 2.802 320 Y HA -0.047 4.503 4.550 0.000 0.000 0.333 320 Y C -1.208 174.505 175.900 -0.311 0.000 1.244 320 Y CA -1.237 56.732 58.100 -0.218 0.000 1.558 320 Y CB 0.829 39.191 38.460 -0.164 0.000 1.233 320 Y HN -0.009 nan 8.280 nan 0.000 0.547 321 P HA -0.087 nan 4.420 nan 0.000 0.231 321 P C 0.195 177.100 177.300 -0.657 0.000 1.168 321 P CA 1.013 63.626 63.100 -0.811 0.000 0.779 321 P CB 0.133 31.314 31.700 -0.865 0.000 0.844 322 F N -0.919 118.474 119.950 -0.928 0.000 2.660 322 F HA 0.222 4.749 4.527 0.000 0.000 0.297 322 F C 2.021 177.764 175.800 -0.096 0.000 1.132 322 F CA -0.460 57.265 58.000 -0.457 0.000 1.372 322 F CB -1.112 37.647 39.000 -0.402 0.000 1.003 322 F HN -0.002 nan 8.300 nan 0.000 0.524 323 H N -0.650 118.551 119.070 0.218 0.000 2.399 323 H HA 0.078 4.635 4.556 0.000 0.000 0.300 323 H C 0.433 175.849 175.328 0.147 0.000 1.048 323 H CA 0.613 56.811 56.048 0.250 0.000 1.370 323 H CB 0.101 30.001 29.762 0.230 0.000 1.428 323 H HN 0.104 nan 8.280 nan 0.000 0.534 324 D N 1.030 121.554 120.400 0.207 0.000 2.357 324 D HA -0.058 4.582 4.640 0.000 0.000 0.242 324 D C 1.345 177.730 176.300 0.141 0.000 1.153 324 D CA -0.029 54.037 54.000 0.110 0.000 0.918 324 D CB 1.370 42.164 40.800 -0.010 0.000 1.181 324 D HN 0.316 nan 8.370 nan 0.000 0.435 325 E N 0.449 120.736 120.200 0.145 0.000 2.267 325 E HA -0.193 4.157 4.350 0.000 0.000 0.197 325 E C -0.394 176.412 176.600 0.343 0.000 0.998 325 E CA 1.164 57.700 56.400 0.226 0.000 0.830 325 E CB 0.136 29.986 29.700 0.249 0.000 0.751 325 E HN 0.552 nan 8.360 nan 0.000 0.491 326 Y N 0.000 120.327 120.300 0.045 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 326 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 326 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758