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 3iyw_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV RKPGASTKVS cKASGYTFTH YYMHWVRQAP GQGLEWMGII DATA SEQUENCE NPSGGSTTYA QKLQGRVTMT RDTSTSTVYM ELSSLRSEDT AVYYcARDWG DATA SEQUENCE SNYVWGSYPK YWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKRV EPKSCDKTH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.060 176.094 -0.057 0.000 1.182 2 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 2 V CB 0.000 31.427 31.823 -0.660 0.000 1.184 3 Q N 4.129 123.952 119.800 0.038 0.000 2.323 3 Q HA 0.822 5.162 4.340 0.000 0.000 0.271 3 Q C -2.147 173.901 176.000 0.080 0.000 1.048 3 Q CA -0.744 55.088 55.803 0.048 0.000 0.792 3 Q CB 2.351 31.104 28.738 0.024 0.000 1.280 3 Q HN 0.770 nan 8.270 nan 0.000 0.441 4 L N 3.935 125.208 121.223 0.084 0.000 2.372 4 L HA 0.564 4.904 4.340 0.000 0.000 0.274 4 L C -1.096 175.813 176.870 0.065 0.000 0.988 4 L CA -0.964 53.923 54.840 0.078 0.000 0.833 4 L CB 2.022 44.129 42.059 0.081 0.000 1.236 4 L HN 0.397 nan 8.230 nan 0.000 0.410 5 V N 3.295 123.234 119.914 0.041 0.000 2.357 5 V HA 0.360 4.480 4.120 0.000 0.000 0.284 5 V C -0.025 176.095 176.094 0.043 0.000 1.018 5 V CA -0.580 61.745 62.300 0.042 0.000 0.841 5 V CB 1.527 33.364 31.823 0.023 0.000 0.991 5 V HN 0.738 nan 8.190 nan 0.000 0.437 6 Q N 1.974 121.814 119.800 0.068 0.000 2.193 6 Q HA 0.530 4.870 4.340 0.000 0.000 0.246 6 Q C 0.369 176.416 176.000 0.079 0.000 0.959 6 Q CA -0.566 55.292 55.803 0.091 0.000 0.904 6 Q CB 1.775 30.590 28.738 0.129 0.000 1.238 6 Q HN 0.869 nan 8.270 nan 0.000 0.469 7 S N -0.258 115.497 115.700 0.093 0.000 2.608 7 S HA 0.419 4.889 4.470 0.000 0.000 0.261 7 S C 0.470 175.106 174.600 0.061 0.000 1.314 7 S CA -0.563 57.679 58.200 0.070 0.000 0.992 7 S CB 0.587 63.833 63.200 0.077 0.000 0.935 7 S HN 0.698 nan 8.310 nan 0.000 0.564 8 G N -0.412 108.411 108.800 0.040 0.000 2.616 8 G HA2 0.535 4.495 3.960 0.000 0.000 0.268 8 G HA3 0.535 4.495 3.960 0.000 0.000 0.268 8 G C 0.175 175.088 174.900 0.021 0.000 1.213 8 G CA -0.585 44.531 45.100 0.027 0.000 0.926 8 G HN 1.195 nan 8.290 nan 0.000 0.523 9 A N -0.113 122.714 122.820 0.012 0.000 2.520 9 A HA 0.482 4.802 4.320 0.000 0.000 0.235 9 A C 0.361 177.939 177.584 -0.010 0.000 1.065 9 A CA 0.284 52.325 52.037 0.006 0.000 0.764 9 A CB 0.189 19.186 19.000 -0.005 0.000 1.002 9 A HN 0.596 nan 8.150 nan 0.000 0.502 10 E N 0.046 120.240 120.200 -0.011 0.000 2.343 10 E HA 0.544 4.894 4.350 0.000 0.000 0.270 10 E C -1.497 175.085 176.600 -0.030 0.000 0.895 10 E CA -0.721 55.664 56.400 -0.025 0.000 0.767 10 E CB 2.094 31.776 29.700 -0.030 0.000 1.248 10 E HN 0.466 nan 8.360 nan 0.000 0.440 11 V N 1.642 121.532 119.914 -0.040 0.000 2.735 11 V HA 0.642 4.762 4.120 0.000 0.000 0.310 11 V C -1.299 174.797 176.094 0.005 0.000 1.061 11 V CA -0.527 61.750 62.300 -0.038 0.000 0.913 11 V CB 1.748 33.511 31.823 -0.100 0.000 1.005 11 V HN 0.511 nan 8.190 nan 0.000 0.428 12 R N 4.070 124.604 120.500 0.056 0.000 2.740 12 R HA 0.519 4.859 4.340 0.000 0.000 0.273 12 R C -1.055 175.335 176.300 0.149 0.000 0.998 12 R CA -0.872 55.272 56.100 0.073 0.000 0.900 12 R CB 2.265 32.589 30.300 0.039 0.000 1.223 12 R HN 0.715 nan 8.270 nan 0.000 0.466 13 K N 2.009 122.480 120.400 0.118 0.000 2.202 13 K HA 0.300 4.620 4.320 0.000 0.000 0.264 13 K C -2.213 174.433 176.600 0.076 0.000 1.010 13 K CA -1.607 54.752 56.287 0.120 0.000 0.940 13 K CB 0.341 32.889 32.500 0.080 0.000 0.983 13 K HN 0.159 nan 8.250 nan 0.000 0.475 14 P HA -0.080 nan 4.420 nan 0.000 0.265 14 P C 0.523 177.832 177.300 0.016 0.000 1.193 14 P CA 0.920 64.037 63.100 0.028 0.000 0.765 14 P CB 0.543 32.244 31.700 0.002 0.000 0.823 15 G N 1.206 110.012 108.800 0.009 0.000 2.258 15 G HA2 -0.177 3.783 3.960 0.000 0.000 0.233 15 G HA3 -0.177 3.783 3.960 0.000 0.000 0.233 15 G C 0.518 175.415 174.900 -0.005 0.000 1.006 15 G CA 0.102 45.202 45.100 -0.000 0.000 0.620 15 G HN 0.838 nan 8.290 nan 0.000 0.511 16 A N -0.013 122.807 122.820 0.000 0.000 2.267 16 A HA 0.842 5.162 4.320 0.000 0.000 0.271 16 A C 0.708 178.276 177.584 -0.028 0.000 1.131 16 A CA 1.033 53.064 52.037 -0.010 0.000 0.818 16 A CB 0.602 19.601 19.000 -0.001 0.000 1.118 16 A HN 1.134 nan 8.150 nan 0.000 0.501 17 S N -1.611 114.063 115.700 -0.043 0.000 2.648 17 S HA 0.740 5.210 4.470 0.000 0.000 0.305 17 S C -0.348 174.202 174.600 -0.084 0.000 1.094 17 S CA -0.411 57.747 58.200 -0.070 0.000 0.983 17 S CB 1.729 64.883 63.200 -0.075 0.000 1.101 17 S HN 0.926 nan 8.310 nan 0.000 0.514 18 T N 1.122 115.601 114.554 -0.125 0.000 2.933 18 T HA 0.534 4.884 4.350 0.000 0.000 0.305 18 T C -1.735 172.858 174.700 -0.177 0.000 1.092 18 T CA -0.668 61.346 62.100 -0.143 0.000 1.008 18 T CB 1.068 69.831 68.868 -0.175 0.000 1.102 18 T HN 0.540 nan 8.240 nan 0.000 0.469 19 K N 4.088 124.407 120.400 -0.134 0.000 2.502 19 K HA 0.693 5.013 4.320 0.000 0.000 0.254 19 K C -1.401 175.165 176.600 -0.056 0.000 0.947 19 K CA -0.644 55.573 56.287 -0.117 0.000 0.834 19 K CB 1.309 33.760 32.500 -0.082 0.000 1.112 19 K HN 0.428 nan 8.250 nan 0.000 0.427 20 V N 3.073 122.928 119.914 -0.097 0.000 2.547 20 V HA 0.421 4.541 4.120 0.000 0.000 0.299 20 V C -0.132 176.052 176.094 0.149 0.000 1.040 20 V CA -0.631 61.671 62.300 0.003 0.000 0.913 20 V CB 1.622 33.416 31.823 -0.049 0.000 0.992 20 V HN 0.944 nan 8.190 nan 0.000 0.449 21 S N 2.671 118.491 115.700 0.200 0.000 2.621 21 S HA 0.692 5.162 4.470 0.000 0.000 0.302 21 S C -0.689 174.008 174.600 0.163 0.000 1.093 21 S CA -0.736 57.526 58.200 0.104 0.000 1.017 21 S CB 1.796 64.987 63.200 -0.015 0.000 1.077 21 S HN 0.977 nan 8.310 nan 0.000 0.517 22 c N 2.467 121.099 118.600 0.054 0.000 2.522 22 c HA 0.712 5.282 4.570 0.000 0.000 0.344 22 c C -0.785 173.280 174.090 -0.041 0.000 1.104 22 c CA -0.546 55.804 56.329 0.034 0.000 1.317 22 c CB -0.025 42.481 42.510 -0.008 0.000 1.896 22 c HN 1.101 nan 8.230 nan 0.000 0.443 23 K N 4.547 124.920 120.400 -0.046 0.000 2.234 23 K HA 0.754 5.074 4.320 0.000 0.000 0.277 23 K C -0.101 176.471 176.600 -0.047 0.000 1.038 23 K CA 0.098 56.333 56.287 -0.085 0.000 0.888 23 K CB 1.118 33.569 32.500 -0.081 0.000 1.091 23 K HN 0.871 nan 8.250 nan 0.000 0.467 24 A N 3.182 125.961 122.820 -0.069 0.000 2.312 24 A HA 0.745 5.065 4.320 0.000 0.000 0.328 24 A C -0.827 176.670 177.584 -0.145 0.000 1.158 24 A CA -0.322 51.716 52.037 0.000 0.000 0.821 24 A CB 0.822 19.944 19.000 0.204 0.000 1.170 24 A HN 0.927 nan 8.150 nan 0.000 0.490 25 S N -0.620 115.013 115.700 -0.112 0.000 2.615 25 S HA 0.708 5.178 4.470 0.000 0.000 0.269 25 S C 0.321 174.863 174.600 -0.096 0.000 1.161 25 S CA 0.156 58.253 58.200 -0.172 0.000 0.817 25 S CB 0.923 64.059 63.200 -0.106 0.000 1.131 25 S HN 2.623 nan 8.310 nan 0.000 0.467 26 G N -0.119 108.620 108.800 -0.103 0.000 2.157 26 G HA2 -0.069 3.891 3.960 0.000 0.000 0.248 26 G HA3 -0.069 3.891 3.960 0.000 0.000 0.248 26 G C -0.294 174.637 174.900 0.053 0.000 0.979 26 G CA 0.957 46.046 45.100 -0.019 0.000 0.650 26 G HN 2.169 nan 8.290 nan 0.000 0.529 27 Y N -2.822 117.425 120.300 -0.089 0.000 2.713 27 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 27 Y C -0.044 175.852 175.900 -0.007 0.000 1.222 27 Y CA -0.885 57.159 58.100 -0.094 0.000 1.061 27 Y CB 0.259 38.563 38.460 -0.261 0.000 1.314 27 Y HN 0.154 nan 8.280 nan 0.000 0.453 28 T N 3.803 118.457 114.554 0.167 0.000 2.750 28 T HA 0.040 4.390 4.350 0.000 0.000 0.286 28 T C 0.599 175.361 174.700 0.103 0.000 0.911 28 T CA 0.089 62.200 62.100 0.018 0.000 1.130 28 T CB -0.319 68.475 68.868 -0.123 0.000 0.873 28 T HN 0.628 nan 8.240 nan 0.000 0.536 29 F N 4.090 123.878 119.950 -0.270 0.000 2.091 29 F HA -0.209 4.318 4.527 0.000 0.000 0.299 29 F C 2.507 178.351 175.800 0.073 0.000 1.103 29 F CA 2.112 59.989 58.000 -0.204 0.000 1.228 29 F CB -0.587 38.270 39.000 -0.239 0.000 0.984 29 F HN 0.584 nan 8.300 nan 0.000 0.477 30 T N -3.687 110.821 114.554 -0.078 0.000 3.148 30 T HA -0.022 4.328 4.350 0.000 0.000 0.253 30 T C 1.290 175.968 174.700 -0.038 0.000 1.134 30 T CA 0.885 62.894 62.100 -0.152 0.000 1.051 30 T CB -1.041 67.814 68.868 -0.022 0.000 0.959 30 T HN 0.574 nan 8.240 nan 0.000 0.525 31 H N -0.626 118.372 119.070 -0.121 0.000 2.551 31 H HA 0.269 4.825 4.556 0.000 0.000 0.271 31 H C -0.728 174.110 175.328 -0.816 0.000 0.984 31 H CA -0.304 55.509 56.048 -0.392 0.000 1.164 31 H CB 0.332 29.893 29.762 -0.336 0.000 1.437 31 H HN 0.382 nan 8.280 nan 0.000 0.550 32 Y N -0.493 119.705 120.300 -0.170 0.000 2.421 32 Y HA 0.180 4.730 4.550 0.000 0.000 0.339 32 Y C -0.638 175.069 175.900 -0.323 0.000 0.996 32 Y CA -1.483 56.449 58.100 -0.280 0.000 1.046 32 Y CB 0.609 38.926 38.460 -0.237 0.000 1.226 32 Y HN -0.036 nan 8.280 nan 0.000 0.445 33 Y N 2.738 122.963 120.300 -0.126 0.000 2.550 33 Y HA 0.179 4.729 4.550 0.000 0.000 0.343 33 Y C 0.298 176.110 175.900 -0.147 0.000 1.245 33 Y CA 0.026 58.021 58.100 -0.175 0.000 1.462 33 Y CB 0.413 38.721 38.460 -0.255 0.000 1.340 33 Y HN 0.323 nan 8.280 nan 0.000 0.604 34 M N 2.711 122.321 119.600 0.017 0.000 2.243 34 M HA 0.269 4.749 4.480 0.000 0.000 0.324 34 M C -1.060 175.178 176.300 -0.103 0.000 1.031 34 M CA -0.846 54.431 55.300 -0.038 0.000 0.949 34 M CB 1.167 33.761 32.600 -0.011 0.000 1.615 34 M HN 0.710 nan 8.290 nan 0.000 0.430 35 H N 0.757 119.772 119.070 -0.093 0.000 2.496 35 H HA 0.516 5.072 4.556 0.000 0.000 0.342 35 H C -1.291 173.869 175.328 -0.279 0.000 1.170 35 H CA 0.320 56.335 56.048 -0.056 0.000 1.274 35 H CB 1.223 30.987 29.762 0.002 0.000 1.538 35 H HN 0.563 nan 8.280 nan 0.000 0.542 36 W N 1.245 122.533 121.300 -0.019 0.000 2.702 36 W HA 0.594 5.254 4.660 0.000 0.000 0.331 36 W C -1.215 175.282 176.519 -0.035 0.000 1.049 36 W CA -0.544 56.799 57.345 -0.003 0.000 1.230 36 W CB 1.537 31.003 29.460 0.009 0.000 1.408 36 W HN 0.223 nan 8.180 nan 0.000 0.492 37 V N 3.858 123.959 119.914 0.312 0.000 2.686 37 V HA 0.590 4.710 4.120 0.000 0.000 0.306 37 V C -0.302 176.017 176.094 0.376 0.000 1.065 37 V CA -1.308 61.186 62.300 0.322 0.000 0.894 37 V CB 1.816 33.852 31.823 0.356 0.000 1.004 37 V HN 0.600 nan 8.190 nan 0.000 0.424 38 R N 3.101 123.720 120.500 0.198 0.000 2.873 38 R HA 0.862 5.202 4.340 0.000 0.000 0.264 38 R C -0.997 175.330 176.300 0.045 0.000 1.026 38 R CA -0.945 55.126 56.100 -0.048 0.000 1.002 38 R CB 2.314 32.294 30.300 -0.532 0.000 1.174 38 R HN 0.634 nan 8.270 nan 0.000 0.488 39 Q N 1.415 121.196 119.800 -0.032 0.000 2.374 39 Q HA 0.421 4.761 4.340 0.000 0.000 0.250 39 Q C -1.444 174.552 176.000 -0.007 0.000 0.918 39 Q CA -0.511 55.324 55.803 0.053 0.000 0.778 39 Q CB 2.130 30.979 28.738 0.186 0.000 1.328 39 Q HN 0.862 nan 8.270 nan 0.000 0.445 40 A N 4.688 127.510 122.820 0.004 0.000 2.425 40 A HA 0.477 4.797 4.320 0.000 0.000 0.242 40 A C -2.325 175.287 177.584 0.047 0.000 1.077 40 A CA -0.996 51.055 52.037 0.023 0.000 0.781 40 A CB -0.144 18.878 19.000 0.036 0.000 1.020 40 A HN 0.558 nan 8.150 nan 0.000 0.494 41 P HA 0.210 nan 4.420 nan 0.000 0.263 41 P C 0.977 178.315 177.300 0.065 0.000 1.195 41 P CA 1.979 65.122 63.100 0.073 0.000 0.762 41 P CB 0.506 32.266 31.700 0.100 0.000 0.799 42 G N 1.969 110.804 108.800 0.059 0.000 2.168 42 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 42 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 42 G C 0.151 175.075 174.900 0.041 0.000 0.977 42 G CA 0.092 45.221 45.100 0.049 0.000 0.659 42 G HN 0.567 nan 8.290 nan 0.000 0.533 43 Q N -0.862 118.965 119.800 0.044 0.000 2.852 43 Q HA 0.651 4.991 4.340 0.000 0.000 0.262 43 Q C 0.886 176.912 176.000 0.043 0.000 1.051 43 Q CA -0.614 55.214 55.803 0.041 0.000 0.894 43 Q CB 1.031 29.794 28.738 0.042 0.000 1.381 43 Q HN 0.377 nan 8.270 nan 0.000 0.501 44 G N -0.154 108.673 108.800 0.044 0.000 2.557 44 G HA2 0.506 4.466 3.960 0.000 0.000 0.292 44 G HA3 0.506 4.466 3.960 0.000 0.000 0.292 44 G C -0.691 174.254 174.900 0.075 0.000 1.237 44 G CA -0.770 44.359 45.100 0.048 0.000 0.978 44 G HN 0.338 nan 8.290 nan 0.000 0.498 45 L N 0.045 121.321 121.223 0.088 0.000 2.380 45 L HA 0.364 4.704 4.340 0.000 0.000 0.273 45 L C 0.394 177.364 176.870 0.166 0.000 1.138 45 L CA -0.037 54.893 54.840 0.150 0.000 0.832 45 L CB 1.109 43.269 42.059 0.169 0.000 1.124 45 L HN 0.541 nan 8.230 nan 0.000 0.454 46 E N 2.799 123.118 120.200 0.198 0.000 2.244 46 E HA 0.119 4.469 4.350 0.000 0.000 0.260 46 E C -1.481 175.293 176.600 0.291 0.000 0.884 46 E CA -0.797 55.729 56.400 0.210 0.000 0.777 46 E CB 1.169 30.955 29.700 0.142 0.000 1.197 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 6.390 127.772 121.300 0.136 0.000 2.251 47 W HA 0.091 4.751 4.660 0.000 0.000 0.327 47 W C 0.326 176.952 176.519 0.178 0.000 1.361 47 W CA 0.266 57.707 57.345 0.161 0.000 1.234 47 W CB 0.662 30.202 29.460 0.133 0.000 1.212 47 W HN 0.706 nan 8.180 nan 0.000 0.557 48 M N 4.561 123.986 119.600 -0.293 0.000 2.615 48 M HA 0.344 4.824 4.480 0.000 0.000 0.262 48 M C 0.997 176.911 176.300 -0.644 0.000 1.198 48 M CA 0.978 56.113 55.300 -0.276 0.000 1.165 48 M CB 0.250 32.824 32.600 -0.044 0.000 1.310 48 M HN 0.583 nan 8.290 nan 0.000 0.494 49 G N 0.726 108.717 108.800 -1.349 0.000 2.343 49 G HA2 0.397 4.357 3.960 0.000 0.000 0.289 49 G HA3 0.397 4.357 3.960 0.000 0.000 0.289 49 G C -2.248 172.295 174.900 -0.596 0.000 1.295 49 G CA -0.789 43.603 45.100 -1.180 0.000 0.869 49 G HN 0.158 nan 8.290 nan 0.000 0.522 50 I N -0.271 120.212 120.570 -0.145 0.000 2.752 50 I HA 0.796 4.966 4.170 0.000 0.000 0.295 50 I C -1.573 174.551 176.117 0.011 0.000 1.219 50 I CA -1.242 60.038 61.300 -0.033 0.000 1.030 50 I CB 2.019 40.000 38.000 -0.032 0.000 1.259 50 I HN 0.791 nan 8.210 nan 0.000 0.423 51 I N 6.167 126.781 120.570 0.074 0.000 2.608 51 I HA 0.409 4.579 4.170 0.000 0.000 0.295 51 I C -1.143 175.073 176.117 0.164 0.000 1.049 51 I CA -0.620 60.748 61.300 0.113 0.000 1.063 51 I CB 1.973 40.073 38.000 0.168 0.000 1.248 51 I HN 0.665 nan 8.210 nan 0.000 0.424 52 N N 8.135 126.935 118.700 0.166 0.000 2.420 52 N HA 0.368 5.108 4.740 0.000 0.000 0.249 52 N C -1.861 173.625 175.510 -0.040 0.000 1.033 52 N CA -1.825 51.273 53.050 0.079 0.000 0.944 52 N CB 1.267 39.818 38.487 0.108 0.000 1.113 52 N HN 0.393 nan 8.380 nan 0.000 0.502 53 P HA -0.095 nan 4.420 nan 0.000 0.223 53 P C 0.183 177.429 177.300 -0.090 0.000 1.151 53 P CA 0.611 63.610 63.100 -0.169 0.000 0.787 53 P CB 0.243 31.582 31.700 -0.602 0.000 0.788 54 S N -0.370 115.256 115.700 -0.123 0.000 2.416 54 S HA 0.457 4.927 4.470 0.000 0.000 0.302 54 S C 1.379 175.955 174.600 -0.039 0.000 1.120 54 S CA 0.341 58.499 58.200 -0.070 0.000 1.067 54 S CB -1.330 61.806 63.200 -0.107 0.000 1.057 54 S HN 0.395 nan 8.310 nan 0.000 0.518 55 G N 3.477 112.275 108.800 -0.002 0.000 2.284 55 G HA2 -0.178 3.782 3.960 0.000 0.000 0.230 55 G HA3 -0.178 3.782 3.960 0.000 0.000 0.230 55 G C 1.147 176.063 174.900 0.026 0.000 1.021 55 G CA 0.353 45.459 45.100 0.010 0.000 0.619 55 G HN 2.092 nan 8.290 nan 0.000 0.510 56 G N -0.853 107.967 108.800 0.033 0.000 2.141 56 G HA2 0.093 4.053 3.960 0.000 0.000 0.242 56 G HA3 0.093 4.053 3.960 0.000 0.000 0.242 56 G C 0.721 175.648 174.900 0.044 0.000 0.982 56 G CA 1.420 46.553 45.100 0.055 0.000 0.662 56 G HN 2.413 nan 8.290 nan 0.000 0.527 57 S N 0.120 115.839 115.700 0.032 0.000 2.568 57 S HA 0.601 5.071 4.470 0.000 0.000 0.282 57 S C 0.360 174.952 174.600 -0.013 0.000 1.338 57 S CA 0.828 59.035 58.200 0.011 0.000 1.045 57 S CB 1.639 64.852 63.200 0.021 0.000 0.873 57 S HN 1.720 nan 8.310 nan 0.000 0.516 58 T N -1.134 113.355 114.554 -0.108 0.000 2.906 58 T HA 0.714 5.064 4.350 0.000 0.000 0.295 58 T C -0.777 173.704 174.700 -0.366 0.000 1.061 58 T CA -0.807 61.137 62.100 -0.259 0.000 1.000 58 T CB 1.693 70.275 68.868 -0.478 0.000 1.103 58 T HN 0.603 nan 8.240 nan 0.000 0.486 59 T N 2.300 116.642 114.554 -0.354 0.000 2.879 59 T HA 0.569 4.919 4.350 0.000 0.000 0.290 59 T C -1.543 173.022 174.700 -0.225 0.000 0.993 59 T CA -0.475 61.483 62.100 -0.237 0.000 0.975 59 T CB 0.519 69.413 68.868 0.042 0.000 0.981 59 T HN 0.552 nan 8.240 nan 0.000 0.439 60 Y N 1.116 121.441 120.300 0.042 0.000 2.457 60 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 60 Y C 0.674 176.614 175.900 0.067 0.000 1.119 60 Y CA -1.855 56.216 58.100 -0.048 0.000 1.143 60 Y CB 0.794 39.232 38.460 -0.038 0.000 1.230 60 Y HN 0.791 nan 8.280 nan 0.000 0.469 61 A N 2.522 125.452 122.820 0.184 0.000 2.567 61 A HA -0.026 4.294 4.320 0.000 0.000 0.240 61 A C 1.619 179.333 177.584 0.217 0.000 1.053 61 A CA -0.182 52.028 52.037 0.288 0.000 0.755 61 A CB 0.258 19.388 19.000 0.217 0.000 0.978 61 A HN 0.889 nan 8.150 nan 0.000 0.507 62 Q N 1.995 121.920 119.800 0.208 0.000 2.152 62 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 62 Q C 1.396 177.463 176.000 0.112 0.000 0.985 62 Q CA 2.247 58.139 55.803 0.148 0.000 0.863 62 Q CB -0.097 28.716 28.738 0.125 0.000 0.904 62 Q HN 0.870 nan 8.270 nan 0.000 0.422 63 K N -0.219 120.247 120.400 0.109 0.000 2.362 63 K HA -0.019 4.301 4.320 0.000 0.000 0.200 63 K C 1.847 178.481 176.600 0.057 0.000 1.046 63 K CA 0.541 56.876 56.287 0.079 0.000 0.952 63 K CB 0.179 32.729 32.500 0.082 0.000 0.753 63 K HN 0.244 nan 8.250 nan 0.000 0.466 64 L N 0.541 121.796 121.223 0.054 0.000 2.664 64 L HA 0.077 4.417 4.340 0.000 0.000 0.233 64 L C 0.217 177.070 176.870 -0.027 0.000 1.113 64 L CA -0.145 54.695 54.840 -0.000 0.000 0.896 64 L CB 0.250 42.289 42.059 -0.034 0.000 1.163 64 L HN 0.097 nan 8.230 nan 0.000 0.497 65 Q N 0.695 120.520 119.800 0.041 0.000 2.263 65 Q HA 0.167 4.507 4.340 0.000 0.000 0.289 65 Q C 1.128 177.140 176.000 0.021 0.000 1.061 65 Q CA 1.008 56.851 55.803 0.067 0.000 0.927 65 Q CB 0.456 29.272 28.738 0.129 0.000 1.154 65 Q HN 0.408 nan 8.270 nan 0.000 0.378 66 G N 2.776 111.574 108.800 -0.003 0.000 2.213 66 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 66 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 66 G C 0.561 175.429 174.900 -0.054 0.000 0.992 66 G CA 0.255 45.347 45.100 -0.013 0.000 0.632 66 G HN 0.701 nan 8.290 nan 0.000 0.511 67 R N -0.855 119.585 120.500 -0.100 0.000 2.519 67 R HA 0.614 4.954 4.340 0.000 0.000 0.375 67 R C -0.149 176.036 176.300 -0.192 0.000 0.926 67 R CA 0.289 56.319 56.100 -0.116 0.000 1.166 67 R CB 0.493 30.748 30.300 -0.075 0.000 1.626 67 R HN 0.675 nan 8.270 nan 0.000 0.529 68 V N 1.268 120.993 119.914 -0.315 0.000 2.581 68 V HA 0.603 4.723 4.120 0.000 0.000 0.303 68 V C -1.151 174.551 176.094 -0.652 0.000 1.041 68 V CA -0.158 61.861 62.300 -0.470 0.000 0.907 68 V CB 2.108 33.608 31.823 -0.538 0.000 0.994 68 V HN 0.333 nan 8.190 nan 0.000 0.442 69 T N 7.956 122.236 114.554 -0.456 0.000 2.937 69 T HA 0.543 4.893 4.350 0.000 0.000 0.297 69 T C -0.573 174.038 174.700 -0.149 0.000 0.991 69 T CA -0.304 61.642 62.100 -0.257 0.000 0.990 69 T CB 1.233 70.028 68.868 -0.120 0.000 0.991 69 T HN 0.630 nan 8.240 nan 0.000 0.440 70 M N 3.043 122.697 119.600 0.091 0.000 2.336 70 M HA 0.631 5.111 4.480 0.000 0.000 0.342 70 M C 0.195 176.606 176.300 0.184 0.000 1.128 70 M CA -0.605 54.770 55.300 0.125 0.000 1.016 70 M CB 2.062 34.810 32.600 0.247 0.000 1.665 70 M HN 0.777 nan 8.290 nan 0.000 0.445 71 T N -0.464 114.216 114.554 0.211 0.000 2.812 71 T HA 0.892 5.242 4.350 0.000 0.000 0.294 71 T C -1.097 173.809 174.700 0.342 0.000 1.159 71 T CA -1.140 61.099 62.100 0.231 0.000 1.008 71 T CB 2.297 71.263 68.868 0.164 0.000 1.289 71 T HN 0.794 nan 8.240 nan 0.000 0.514 72 R N 0.516 121.206 120.500 0.316 0.000 2.739 72 R HA 0.620 4.960 4.340 0.000 0.000 0.271 72 R C -2.363 174.129 176.300 0.320 0.000 1.010 72 R CA -0.592 55.730 56.100 0.371 0.000 0.897 72 R CB 1.488 32.013 30.300 0.375 0.000 1.236 72 R HN 0.746 nan 8.270 nan 0.000 0.466 73 D N 1.428 122.005 120.400 0.296 0.000 2.462 73 D HA 0.172 4.812 4.640 0.000 0.000 0.245 73 D C 0.557 176.907 176.300 0.084 0.000 1.122 73 D CA -0.270 53.839 54.000 0.181 0.000 0.864 73 D CB 1.836 42.750 40.800 0.190 0.000 1.098 73 D HN 0.621 nan 8.370 nan 0.000 0.541 74 T N -0.149 114.487 114.554 0.137 0.000 2.995 74 T HA -0.123 4.227 4.350 0.000 0.000 0.269 74 T C 1.716 176.387 174.700 -0.048 0.000 1.091 74 T CA 1.200 63.386 62.100 0.143 0.000 1.128 74 T CB -0.097 68.898 68.868 0.213 0.000 0.891 74 T HN 0.259 nan 8.240 nan 0.000 0.492 75 S N 2.001 117.674 115.700 -0.044 0.000 2.436 75 S HA -0.067 4.403 4.470 0.000 0.000 0.228 75 S C 2.049 176.569 174.600 -0.133 0.000 1.014 75 S CA 0.994 59.153 58.200 -0.070 0.000 0.950 75 S CB -0.967 62.214 63.200 -0.032 0.000 0.784 75 S HN 0.748 nan 8.310 nan 0.000 0.504 76 T N -2.165 112.286 114.554 -0.170 0.000 3.054 76 T HA 0.340 4.690 4.350 0.000 0.000 0.255 76 T C 0.461 174.927 174.700 -0.390 0.000 1.035 76 T CA 0.276 62.255 62.100 -0.203 0.000 0.941 76 T CB -0.439 68.367 68.868 -0.104 0.000 1.026 76 T HN 0.260 nan 8.240 nan 0.000 0.533 77 S N 1.037 116.310 115.700 -0.712 0.000 3.549 77 S HA -0.139 4.331 4.470 0.000 0.000 0.366 77 S C 0.134 174.119 174.600 -1.025 0.000 1.012 77 S CA 0.819 58.079 58.200 -1.567 0.000 1.141 77 S CB -2.208 60.358 63.200 -1.057 0.000 0.910 77 S HN 0.820 nan 8.310 nan 0.000 0.471 78 T N 1.221 115.434 114.554 -0.569 0.000 2.807 78 T HA 0.589 4.939 4.350 0.000 0.000 0.279 78 T C 0.162 174.793 174.700 -0.114 0.000 0.993 78 T CA -0.568 61.351 62.100 -0.302 0.000 0.970 78 T CB 1.827 70.485 68.868 -0.349 0.000 0.950 78 T HN 0.099 nan 8.240 nan 0.000 0.441 79 V N 3.420 123.314 119.914 -0.033 0.000 2.547 79 V HA 0.566 4.686 4.120 0.000 0.000 0.299 79 V C -1.197 174.906 176.094 0.015 0.000 1.040 79 V CA -0.848 61.548 62.300 0.161 0.000 0.913 79 V CB 1.202 33.247 31.823 0.371 0.000 0.992 79 V HN 0.815 nan 8.190 nan 0.000 0.449 80 Y N 3.155 123.640 120.300 0.309 0.000 2.485 80 Y HA 0.702 5.252 4.550 0.000 0.000 0.345 80 Y C 0.054 175.862 175.900 -0.154 0.000 0.998 80 Y CA -0.926 57.246 58.100 0.121 0.000 1.059 80 Y CB 2.061 40.539 38.460 0.031 0.000 1.234 80 Y HN 0.416 nan 8.280 nan 0.000 0.461 81 M N 3.299 122.657 119.600 -0.403 0.000 2.197 81 M HA 0.339 4.819 4.480 0.000 0.000 0.301 81 M C -1.639 174.380 176.300 -0.468 0.000 0.987 81 M CA -0.429 54.403 55.300 -0.780 0.000 0.921 81 M CB 1.645 33.133 32.600 -1.854 0.000 1.569 81 M HN 0.940 nan 8.290 nan 0.000 0.431 82 E N 4.419 124.416 120.200 -0.338 0.000 2.158 82 E HA 0.554 4.904 4.350 0.000 0.000 0.271 82 E C -2.038 174.396 176.600 -0.277 0.000 0.911 82 E CA -0.699 55.542 56.400 -0.264 0.000 0.767 82 E CB 1.825 31.416 29.700 -0.182 0.000 1.120 82 E HN 0.657 nan 8.360 nan 0.000 0.405 83 L N 3.504 124.571 121.223 -0.260 0.000 2.356 83 L HA 0.506 4.846 4.340 0.000 0.000 0.277 83 L C -1.106 175.673 176.870 -0.151 0.000 0.996 83 L CA -0.124 54.587 54.840 -0.214 0.000 0.822 83 L CB 1.838 43.764 42.059 -0.222 0.000 1.256 83 L HN 0.507 nan 8.230 nan 0.000 0.413 84 S N 1.538 117.167 115.700 -0.118 0.000 2.747 84 S HA 0.570 5.040 4.470 0.000 0.000 0.300 84 S C 0.115 174.681 174.600 -0.056 0.000 1.121 84 S CA -0.485 57.665 58.200 -0.083 0.000 0.995 84 S CB 1.537 64.691 63.200 -0.078 0.000 1.113 84 S HN 0.668 nan 8.310 nan 0.000 0.547 85 S N 0.416 116.092 115.700 -0.039 0.000 3.550 85 S HA -0.139 4.331 4.470 0.000 0.000 0.372 85 S C 0.032 174.624 174.600 -0.012 0.000 0.966 85 S CA 0.057 58.243 58.200 -0.023 0.000 1.229 85 S CB -1.699 61.489 63.200 -0.020 0.000 0.917 85 S HN 0.498 nan 8.310 nan 0.000 0.496 86 L N 1.279 122.496 121.223 -0.010 0.000 2.485 86 L HA 0.291 4.631 4.340 0.000 0.000 0.275 86 L C 1.052 177.936 176.870 0.024 0.000 1.207 86 L CA 0.396 55.242 54.840 0.009 0.000 0.855 86 L CB 0.299 42.365 42.059 0.011 0.000 1.114 86 L HN 0.543 nan 8.230 nan 0.000 0.485 87 R N 0.037 120.560 120.500 0.039 0.000 2.888 87 R HA 0.429 4.769 4.340 0.000 0.000 0.264 87 R C 0.819 177.156 176.300 0.061 0.000 1.045 87 R CA -0.221 55.901 56.100 0.038 0.000 0.962 87 R CB 1.196 31.510 30.300 0.024 0.000 1.210 87 R HN 0.553 nan 8.270 nan 0.000 0.479 88 S N 0.141 115.868 115.700 0.046 0.000 2.387 88 S HA -0.213 4.257 4.470 0.000 0.000 0.230 88 S C 1.117 175.768 174.600 0.084 0.000 1.035 88 S CA 1.674 59.914 58.200 0.067 0.000 1.014 88 S CB -0.439 62.768 63.200 0.012 0.000 0.836 88 S HN 0.742 nan 8.310 nan 0.000 0.466 89 E N 1.524 121.762 120.200 0.062 0.000 2.409 89 E HA -0.021 4.329 4.350 0.000 0.000 0.198 89 E C 1.093 177.747 176.600 0.090 0.000 1.024 89 E CA 0.933 57.372 56.400 0.065 0.000 0.861 89 E CB -0.240 29.488 29.700 0.047 0.000 0.788 89 E HN 0.598 nan 8.360 nan 0.000 0.521 90 D N 0.021 120.489 120.400 0.114 0.000 2.340 90 D HA -0.019 4.621 4.640 0.000 0.000 0.220 90 D C -0.091 176.349 176.300 0.233 0.000 1.039 90 D CA 0.374 54.478 54.000 0.174 0.000 0.866 90 D CB 0.024 40.923 40.800 0.165 0.000 0.913 90 D HN 0.030 nan 8.370 nan 0.000 0.523 91 T N 1.588 116.253 114.554 0.185 0.000 2.831 91 T HA 0.365 4.715 4.350 0.000 0.000 0.291 91 T C 0.223 175.010 174.700 0.145 0.000 0.981 91 T CA 0.138 62.356 62.100 0.196 0.000 1.174 91 T CB 0.641 69.624 68.868 0.193 0.000 0.929 91 T HN 0.147 nan 8.240 nan 0.000 0.532 92 A N 3.213 126.126 122.820 0.155 0.000 2.567 92 A HA 0.579 4.899 4.320 0.000 0.000 0.291 92 A C -0.926 176.643 177.584 -0.026 0.000 1.048 92 A CA -0.824 51.194 52.037 -0.031 0.000 0.661 92 A CB 0.897 19.706 19.000 -0.317 0.000 1.288 92 A HN 0.554 nan 8.150 nan 0.000 0.424 93 V N 1.475 121.318 119.914 -0.117 0.000 2.488 93 V HA 0.317 4.437 4.120 0.000 0.000 0.277 93 V C -0.974 174.906 176.094 -0.356 0.000 1.046 93 V CA 0.255 62.446 62.300 -0.182 0.000 0.986 93 V CB 0.170 31.830 31.823 -0.271 0.000 0.989 93 V HN 0.635 nan 8.190 nan 0.000 0.475 94 Y N 4.807 125.034 120.300 -0.122 0.000 2.335 94 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 94 Y C -0.255 175.678 175.900 0.055 0.000 0.987 94 Y CA -0.496 57.650 58.100 0.077 0.000 1.140 94 Y CB 0.937 39.504 38.460 0.177 0.000 1.173 94 Y HN 0.525 nan 8.280 nan 0.000 0.486 95 Y N 1.680 122.215 120.300 0.393 0.000 2.360 95 Y HA 0.419 4.969 4.550 0.000 0.000 0.337 95 Y C 0.161 176.019 175.900 -0.071 0.000 1.039 95 Y CA -1.041 57.205 58.100 0.243 0.000 1.109 95 Y CB 1.281 39.968 38.460 0.379 0.000 1.201 95 Y HN 0.596 nan 8.280 nan 0.000 0.458 96 c N 3.183 121.587 118.600 -0.327 0.000 2.463 96 c HA 0.904 5.474 4.570 0.000 0.000 0.380 96 c C -0.109 173.717 174.090 -0.440 0.000 1.264 96 c CA -0.256 55.516 56.329 -0.929 0.000 2.161 96 c CB -1.029 40.901 42.510 -0.966 0.000 2.515 96 c HN 0.876 nan 8.230 nan 0.000 0.565 97 A N 5.857 128.380 122.820 -0.495 0.000 2.437 97 A HA 0.608 4.928 4.320 0.000 0.000 0.293 97 A C -0.568 176.878 177.584 -0.231 0.000 1.038 97 A CA -0.541 51.212 52.037 -0.473 0.000 0.708 97 A CB 0.745 19.063 19.000 -1.137 0.000 1.251 97 A HN 0.940 nan 8.150 nan 0.000 0.409 98 R N 1.577 122.008 120.500 -0.116 0.000 2.491 98 R HA 0.139 4.479 4.340 0.000 0.000 0.283 98 R C -0.364 175.954 176.300 0.031 0.000 1.072 98 R CA -0.083 55.987 56.100 -0.049 0.000 1.048 98 R CB 0.416 30.605 30.300 -0.186 0.000 0.983 98 R HN 0.881 nan 8.270 nan 0.000 0.450 99 D N 2.847 123.320 120.400 0.122 0.000 2.378 99 D HA -0.123 4.517 4.640 0.000 0.000 0.238 99 D C 1.418 177.734 176.300 0.027 0.000 1.180 99 D CA -0.074 54.007 54.000 0.134 0.000 0.895 99 D CB 0.466 41.346 40.800 0.134 0.000 1.192 99 D HN 0.584 nan 8.370 nan 0.000 0.438 100 W N 2.413 123.647 121.300 -0.110 0.000 2.374 100 W HA 0.031 4.691 4.660 0.000 0.000 0.288 100 W C 0.539 177.117 176.519 0.100 0.000 1.218 100 W CA 0.769 58.047 57.345 -0.113 0.000 1.245 100 W CB -0.526 28.690 29.460 -0.407 0.000 1.126 100 W HN 0.570 nan 8.180 nan 0.000 0.545 101 G N 0.288 108.711 108.800 -0.629 0.000 2.456 101 G HA2 -0.148 3.812 3.960 0.000 0.000 0.208 101 G HA3 -0.148 3.812 3.960 0.000 0.000 0.208 101 G C -0.098 174.024 174.900 -1.295 0.000 1.004 101 G CA -0.097 44.678 45.100 -0.542 0.000 0.791 101 G HN 0.288 nan 8.290 nan 0.000 0.537 102 S N 0.123 114.615 115.700 -2.013 0.000 2.558 102 S HA 0.195 4.665 4.470 0.000 0.000 0.291 102 S C 1.344 175.719 174.600 -0.376 0.000 1.306 102 S CA 0.362 57.950 58.200 -1.020 0.000 1.056 102 S CB 0.303 63.248 63.200 -0.424 0.000 0.836 102 S HN 0.318 nan 8.310 nan 0.000 0.504 103 N N 2.483 121.070 118.700 -0.188 0.000 2.336 103 N HA 0.140 4.880 4.740 0.000 0.000 0.189 103 N C -1.161 174.056 175.510 -0.489 0.000 1.113 103 N CA 0.405 53.227 53.050 -0.382 0.000 0.858 103 N CB 0.167 38.376 38.487 -0.463 0.000 0.970 103 N HN 0.564 nan 8.380 nan 0.000 0.471 104 Y N -1.705 118.704 120.300 0.181 0.000 2.553 104 Y HA 0.238 4.788 4.550 0.000 0.000 0.347 104 Y C 1.285 177.238 175.900 0.089 0.000 1.019 104 Y CA -0.933 57.284 58.100 0.196 0.000 1.032 104 Y CB 1.230 39.797 38.460 0.178 0.000 1.284 104 Y HN -0.390 nan 8.280 nan 0.000 0.466 105 V N -0.045 119.921 119.914 0.087 0.000 2.343 105 V HA -0.262 3.858 4.120 0.000 0.000 0.247 105 V C 0.612 176.712 176.094 0.010 0.000 1.051 105 V CA 1.264 63.422 62.300 -0.237 0.000 1.036 105 V CB -0.447 31.273 31.823 -0.171 0.000 0.654 105 V HN 0.798 nan 8.190 nan 0.000 0.451 106 W N 0.710 122.021 121.300 0.018 0.000 2.322 106 W HA 0.418 5.078 4.660 0.000 0.000 0.328 106 W C 1.230 177.805 176.519 0.093 0.000 1.395 106 W CA 0.990 58.350 57.345 0.026 0.000 1.267 106 W CB 0.200 29.664 29.460 0.007 0.000 1.259 106 W HN 0.378 nan 8.180 nan 0.000 0.560 107 G N 3.312 111.901 108.800 -0.352 0.000 2.157 107 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 107 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 107 G C 0.231 175.305 174.900 0.290 0.000 0.979 107 G CA 0.147 45.185 45.100 -0.103 0.000 0.650 107 G HN 1.060 nan 8.290 nan 0.000 0.529 108 S N -0.018 115.769 115.700 0.145 0.000 2.585 108 S HA 0.716 5.186 4.470 0.000 0.000 0.273 108 S C -0.205 174.568 174.600 0.288 0.000 1.339 108 S CA 0.422 58.726 58.200 0.174 0.000 1.028 108 S CB 1.184 64.384 63.200 -0.001 0.000 0.906 108 S HN 1.755 nan 8.310 nan 0.000 0.528 109 Y N -2.345 118.145 120.300 0.316 0.000 2.592 109 Y HA 0.706 5.256 4.550 0.000 0.000 0.334 109 Y C -3.376 172.384 175.900 -0.232 0.000 1.136 109 Y CA -3.026 55.039 58.100 -0.058 0.000 1.042 109 Y CB 0.486 38.948 38.460 0.003 0.000 1.325 109 Y HN 0.445 nan 8.280 nan 0.000 0.457 110 P HA 0.197 nan 4.420 nan 0.000 0.276 110 P C -0.636 176.653 177.300 -0.019 0.000 1.230 110 P CA -0.052 62.778 63.100 -0.449 0.000 0.776 110 P CB 2.589 33.797 31.700 -0.819 0.000 0.888 111 K N 2.621 122.977 120.400 -0.073 0.000 2.353 111 K HA 0.106 4.426 4.320 0.000 0.000 0.206 111 K C -0.205 176.306 176.600 -0.149 0.000 1.191 111 K CA 0.192 56.448 56.287 -0.052 0.000 0.897 111 K CB 0.373 32.767 32.500 -0.177 0.000 1.283 111 K HN 0.272 nan 8.250 nan 0.000 0.477 112 Y N 0.348 120.671 120.300 0.038 0.000 2.342 112 Y HA 0.286 4.836 4.550 0.000 0.000 0.338 112 Y C -0.983 174.943 175.900 0.043 0.000 0.965 112 Y CA -0.927 57.226 58.100 0.088 0.000 1.159 112 Y CB 0.607 39.050 38.460 -0.028 0.000 1.157 112 Y HN 0.040 nan 8.280 nan 0.000 0.486 113 W N 1.909 123.254 121.300 0.075 0.000 2.469 113 W HA 0.636 5.296 4.660 0.000 0.000 0.320 113 W C 0.665 177.229 176.519 0.074 0.000 1.086 113 W CA -1.021 56.338 57.345 0.022 0.000 1.211 113 W CB 1.162 30.561 29.460 -0.102 0.000 1.298 113 W HN 0.682 nan 8.180 nan 0.000 0.525 114 G N 1.709 110.678 108.800 0.283 0.000 2.683 114 G HA2 0.097 4.057 3.960 0.000 0.000 0.260 114 G HA3 0.097 4.057 3.960 0.000 0.000 0.260 114 G C 0.768 175.884 174.900 0.360 0.000 1.238 114 G CA -0.372 44.875 45.100 0.246 0.000 0.934 114 G HN 0.561 nan 8.290 nan 0.000 0.534 115 Q N -0.185 119.770 119.800 0.259 0.000 2.435 115 Q HA 0.219 4.559 4.340 0.000 0.000 0.207 115 Q C 0.861 177.024 176.000 0.272 0.000 0.956 115 Q CA 1.025 56.981 55.803 0.256 0.000 0.917 115 Q CB -0.429 28.399 28.738 0.150 0.000 0.997 115 Q HN 1.844 nan 8.270 nan 0.000 0.497 116 G N 0.216 109.143 108.800 0.211 0.000 2.705 116 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 116 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 116 G C -0.914 173.971 174.900 -0.026 0.000 1.285 116 G CA -0.217 44.797 45.100 -0.143 0.000 0.800 116 G HN 0.221 nan 8.290 nan 0.000 0.611 117 T N 1.891 116.440 114.554 -0.007 0.000 2.847 117 T HA 0.486 4.836 4.350 0.000 0.000 0.291 117 T C 0.016 174.771 174.700 0.092 0.000 0.998 117 T CA -0.450 61.695 62.100 0.074 0.000 0.967 117 T CB 1.500 70.453 68.868 0.142 0.000 0.954 117 T HN 1.065 nan 8.240 nan 0.000 0.441 118 L N 5.654 126.910 121.223 0.056 0.000 2.361 118 L HA 0.519 4.859 4.340 0.000 0.000 0.278 118 L C -0.743 176.187 176.870 0.100 0.000 1.113 118 L CA 0.122 55.008 54.840 0.077 0.000 0.849 118 L CB 0.342 42.422 42.059 0.036 0.000 1.155 118 L HN 0.420 nan 8.230 nan 0.000 0.452 119 V N 4.713 124.733 119.914 0.178 0.000 2.378 119 V HA 0.438 4.558 4.120 0.000 0.000 0.288 119 V C 0.115 176.296 176.094 0.145 0.000 1.016 119 V CA -0.512 61.863 62.300 0.125 0.000 0.840 119 V CB 1.535 33.400 31.823 0.071 0.000 0.994 119 V HN 0.840 nan 8.190 nan 0.000 0.431 120 T N 4.689 119.292 114.554 0.081 0.000 2.771 120 T HA 0.525 4.875 4.350 0.000 0.000 0.281 120 T C -0.231 174.561 174.700 0.153 0.000 0.982 120 T CA -0.334 61.828 62.100 0.103 0.000 0.978 120 T CB 1.510 70.368 68.868 -0.017 0.000 0.930 120 T HN 0.337 nan 8.240 nan 0.000 0.447 121 V N 3.374 123.455 119.914 0.277 0.000 2.347 121 V HA 0.737 4.857 4.120 0.000 0.000 0.280 121 V C 0.085 176.580 176.094 0.669 0.000 1.021 121 V CA -0.438 62.063 62.300 0.334 0.000 0.847 121 V CB 1.218 33.158 31.823 0.195 0.000 0.990 121 V HN 0.921 nan 8.190 nan 0.000 0.444 122 S N 3.192 119.491 115.700 0.998 0.000 2.537 122 S HA 0.459 4.929 4.470 0.000 0.000 0.270 122 S C -0.202 174.345 174.600 -0.088 0.000 1.142 122 S CA -0.285 57.760 58.200 -0.258 0.000 0.870 122 S CB 2.110 42.065 63.200 -38.741 0.000 1.112 122 S HN 0.966 nan 8.310 nan 0.000 0.466 123 S N 3.307 118.561 115.700 -0.743 0.000 3.036 123 S HA 0.639 5.109 4.470 0.000 0.000 0.301 123 S C 0.729 175.306 174.600 -0.039 0.000 1.205 123 S CA -0.019 58.050 58.200 -0.219 0.000 0.999 123 S CB -0.515 62.558 63.200 -0.213 0.000 1.337 123 S HN 2.019 nan 8.310 nan 0.000 0.515 124 A N 2.979 125.796 122.820 -0.006 0.000 2.847 124 A HA 0.005 4.325 4.320 0.000 0.000 0.641 124 A C 0.756 178.329 177.584 -0.017 0.000 2.026 124 A CA 0.513 52.469 52.037 -0.134 0.000 2.359 124 A CB -1.667 17.032 19.000 -0.502 0.000 1.398 124 A HN 2.149 nan 8.150 nan 0.000 0.616 125 S N 1.181 116.854 115.700 -0.045 0.000 2.548 125 S HA 0.518 4.988 4.470 0.000 0.000 0.277 125 S C 0.315 175.035 174.600 0.199 0.000 1.315 125 S CA 0.181 58.418 58.200 0.062 0.000 1.050 125 S CB 0.723 63.939 63.200 0.027 0.000 0.918 125 S HN 1.271 nan 8.310 nan 0.000 0.497 126 T N 3.296 118.002 114.554 0.253 0.000 2.930 126 T HA 0.277 4.627 4.350 0.000 0.000 0.306 126 T C 0.025 174.887 174.700 0.270 0.000 1.045 126 T CA -0.099 62.201 62.100 0.332 0.000 1.134 126 T CB 0.209 69.206 68.868 0.215 0.000 0.961 126 T HN 0.715 nan 8.240 nan 0.000 0.545 127 K N 1.452 122.052 120.400 0.334 0.000 2.553 127 K HA 0.513 4.833 4.320 0.000 0.000 0.250 127 K C -0.052 176.677 176.600 0.215 0.000 0.953 127 K CA -0.673 55.751 56.287 0.228 0.000 0.800 127 K CB 1.506 34.111 32.500 0.176 0.000 1.243 127 K HN 0.770 nan 8.250 nan 0.000 0.435 128 G N 3.845 112.744 108.800 0.164 0.000 2.503 128 G HA2 0.344 4.304 3.960 0.000 0.000 0.257 128 G HA3 0.344 4.304 3.960 0.000 0.000 0.257 128 G C -2.427 172.471 174.900 -0.002 0.000 1.214 128 G CA -1.021 44.136 45.100 0.095 0.000 0.839 128 G HN 0.409 nan 8.290 nan 0.000 0.559 129 P HA 0.211 nan 4.420 nan 0.000 0.277 129 P C -0.236 177.009 177.300 -0.092 0.000 1.240 129 P CA -0.336 62.739 63.100 -0.041 0.000 0.798 129 P CB 1.331 32.966 31.700 -0.108 0.000 0.979 130 S N 0.267 115.894 115.700 -0.121 0.000 2.562 130 S HA 0.375 4.845 4.470 0.000 0.000 0.275 130 S C -0.052 174.240 174.600 -0.514 0.000 1.281 130 S CA -0.524 57.471 58.200 -0.341 0.000 1.045 130 S CB 0.561 63.542 63.200 -0.366 0.000 0.962 130 S HN 0.211 nan 8.310 nan 0.000 0.503 131 V N 4.084 123.611 119.914 -0.645 0.000 2.444 131 V HA 0.537 4.657 4.120 0.000 0.000 0.294 131 V C -1.213 174.527 176.094 -0.591 0.000 1.022 131 V CA -0.579 61.437 62.300 -0.474 0.000 0.850 131 V CB 0.779 32.449 31.823 -0.254 0.000 0.992 131 V HN 0.729 nan 8.190 nan 0.000 0.426 132 F N 5.894 125.850 119.950 0.011 0.000 2.532 132 F HA 0.658 5.185 4.527 0.000 0.000 0.321 132 F C -2.227 173.593 175.800 0.032 0.000 1.089 132 F CA -2.857 55.155 58.000 0.020 0.000 0.926 132 F CB 2.169 41.182 39.000 0.021 0.000 1.168 132 F HN 0.273 nan 8.300 nan 0.000 0.459 133 P HA 0.259 nan 4.420 nan 0.000 0.279 133 P C -0.993 176.402 177.300 0.158 0.000 1.239 133 P CA -0.187 63.017 63.100 0.172 0.000 0.789 133 P CB 1.320 33.108 31.700 0.147 0.000 0.933 134 L N 2.229 123.539 121.223 0.145 0.000 2.313 134 L HA 0.485 4.825 4.340 0.000 0.000 0.273 134 L C 0.823 177.735 176.870 0.071 0.000 1.028 134 L CA -0.895 54.002 54.840 0.095 0.000 0.871 134 L CB 0.964 43.074 42.059 0.085 0.000 1.242 134 L HN 0.367 nan 8.230 nan 0.000 0.434 135 A N 5.760 128.613 122.820 0.055 0.000 2.407 135 A HA 0.580 4.900 4.320 0.000 0.000 0.248 135 A C -2.140 175.449 177.584 0.008 0.000 1.082 135 A CA -0.962 51.100 52.037 0.043 0.000 0.785 135 A CB -0.207 18.821 19.000 0.047 0.000 1.020 135 A HN 0.408 nan 8.150 nan 0.000 0.489 136 P HA 0.109 nan 4.420 nan 0.000 0.274 136 P C 0.167 177.449 177.300 -0.029 0.000 1.237 136 P CA -0.192 62.877 63.100 -0.053 0.000 0.793 136 P CB 0.737 32.377 31.700 -0.102 0.000 0.977 137 S N 0.760 116.439 115.700 -0.034 0.000 2.558 137 S HA -0.005 4.465 4.470 0.000 0.000 0.287 137 S C 1.476 176.088 174.600 0.020 0.000 1.321 137 S CA 0.258 58.454 58.200 -0.006 0.000 1.048 137 S CB -0.275 62.919 63.200 -0.010 0.000 0.844 137 S HN 0.516 nan 8.310 nan 0.000 0.512 138 S N 3.265 119.007 115.700 0.069 0.000 2.562 138 S HA 0.151 4.621 4.470 0.000 0.000 0.221 138 S C 0.396 175.112 174.600 0.195 0.000 0.975 138 S CA -0.130 58.166 58.200 0.160 0.000 0.918 138 S CB -0.281 62.985 63.200 0.110 0.000 0.772 138 S HN 0.731 nan 8.310 nan 0.000 0.531 139 K N 1.928 122.400 120.400 0.119 0.000 2.469 139 K HA 0.208 4.528 4.320 0.000 0.000 0.274 139 K C -0.246 176.470 176.600 0.193 0.000 0.983 139 K CA 0.258 56.611 56.287 0.108 0.000 0.974 139 K CB 0.425 32.959 32.500 0.056 0.000 0.913 139 K HN 0.195 nan 8.250 nan 0.000 0.493 140 S N 1.838 117.618 115.700 0.134 0.000 2.789 140 S HA 0.262 4.732 4.470 0.000 0.000 0.286 140 S C -1.158 173.483 174.600 0.067 0.000 1.153 140 S CA -0.537 57.744 58.200 0.136 0.000 1.084 140 S CB 1.162 64.394 63.200 0.053 0.000 1.036 140 S HN 0.546 nan 8.310 nan 0.000 0.484 141 T N 2.880 117.471 114.554 0.062 0.000 2.903 141 T HA 0.537 4.887 4.350 0.000 0.000 0.299 141 T C -0.610 174.111 174.700 0.035 0.000 1.093 141 T CA -0.410 61.713 62.100 0.037 0.000 1.002 141 T CB 1.491 70.375 68.868 0.027 0.000 1.127 141 T HN 0.511 nan 8.240 nan 0.000 0.488 142 S N 1.728 117.443 115.700 0.025 0.000 2.544 142 S HA 0.384 4.854 4.470 0.000 0.000 0.290 142 S C 1.509 176.121 174.600 0.019 0.000 1.276 142 S CA 0.812 59.026 58.200 0.022 0.000 1.075 142 S CB 0.204 63.413 63.200 0.016 0.000 0.849 142 S HN 1.438 nan 8.310 nan 0.000 0.494 143 G N 2.764 111.576 108.800 0.020 0.000 2.166 143 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 143 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 143 G C 0.431 175.337 174.900 0.010 0.000 0.986 143 G CA -0.048 45.060 45.100 0.014 0.000 0.683 143 G HN 1.115 nan 8.290 nan 0.000 0.527 144 G N -0.516 108.293 108.800 0.016 0.000 2.569 144 G HA2 0.667 4.627 3.960 0.000 0.000 0.249 144 G HA3 0.667 4.627 3.960 0.000 0.000 0.249 144 G C 0.387 175.284 174.900 -0.004 0.000 1.216 144 G CA 0.980 46.086 45.100 0.009 0.000 0.845 144 G HN 1.414 nan 8.290 nan 0.000 0.568 145 T N -2.536 112.007 114.554 -0.017 0.000 2.907 145 T HA 0.804 5.154 4.350 0.000 0.000 0.290 145 T C -0.384 174.283 174.700 -0.056 0.000 1.066 145 T CA -0.289 61.787 62.100 -0.040 0.000 1.012 145 T CB 2.155 70.999 68.868 -0.041 0.000 1.184 145 T HN 1.543 nan 8.240 nan 0.000 0.522 146 A N 0.373 123.138 122.820 -0.091 0.000 2.515 146 A HA 0.898 5.218 4.320 0.000 0.000 0.298 146 A C -0.415 177.089 177.584 -0.134 0.000 1.059 146 A CA -0.805 51.169 52.037 -0.104 0.000 0.698 146 A CB 1.322 20.241 19.000 -0.134 0.000 1.289 146 A HN 1.543 nan 8.150 nan 0.000 0.404 147 A N 1.145 123.900 122.820 -0.109 0.000 2.290 147 A HA 0.727 5.047 4.320 0.000 0.000 0.310 147 A C -0.387 177.116 177.584 -0.136 0.000 1.202 147 A CA -0.281 51.683 52.037 -0.122 0.000 0.837 147 A CB -0.072 18.889 19.000 -0.066 0.000 1.139 147 A HN 1.957 nan 8.150 nan 0.000 0.509 148 L N 0.335 121.439 121.223 -0.199 0.000 2.359 148 L HA 1.098 5.438 4.340 0.000 0.000 0.256 148 L C 0.071 176.878 176.870 -0.105 0.000 1.026 148 L CA -0.115 54.635 54.840 -0.150 0.000 0.828 148 L CB 1.589 43.519 42.059 -0.215 0.000 1.406 148 L HN 1.088 nan 8.230 nan 0.000 0.413 149 G N -1.214 107.643 108.800 0.095 0.000 2.490 149 G HA2 0.593 4.553 3.960 0.000 0.000 0.308 149 G HA3 0.593 4.553 3.960 0.000 0.000 0.308 149 G C -1.617 173.536 174.900 0.421 0.000 1.286 149 G CA -0.120 45.169 45.100 0.315 0.000 0.825 149 G HN 1.390 nan 8.290 nan 0.000 0.479 150 c N -1.193 117.634 118.600 0.379 0.000 2.698 150 c HA 0.833 5.403 4.570 0.000 0.000 0.309 150 c C -0.683 173.493 174.090 0.143 0.000 1.186 150 c CA -1.135 55.306 56.329 0.188 0.000 1.474 150 c CB 0.553 43.079 42.510 0.026 0.000 2.020 150 c HN 0.999 nan 8.230 nan 0.000 0.474 151 L N 3.382 124.687 121.223 0.137 0.000 2.272 151 L HA 0.735 5.075 4.340 0.000 0.000 0.289 151 L C -0.477 176.456 176.870 0.105 0.000 1.032 151 L CA -0.182 54.745 54.840 0.145 0.000 0.810 151 L CB 1.286 43.471 42.059 0.211 0.000 1.205 151 L HN 0.712 nan 8.230 nan 0.000 0.422 152 V N 5.887 125.857 119.914 0.094 0.000 2.294 152 V HA 0.391 4.511 4.120 0.000 0.000 0.272 152 V C 0.044 176.238 176.094 0.167 0.000 1.027 152 V CA -0.630 61.705 62.300 0.057 0.000 0.823 152 V CB 0.747 32.577 31.823 0.011 0.000 1.030 152 V HN 0.768 nan 8.190 nan 0.000 0.457 153 K N 3.685 124.164 120.400 0.131 0.000 2.206 153 K HA 0.401 4.721 4.320 0.000 0.000 0.264 153 K C -0.732 175.966 176.600 0.163 0.000 0.967 153 K CA -0.419 55.975 56.287 0.178 0.000 0.844 153 K CB 0.805 33.460 32.500 0.259 0.000 1.099 153 K HN 0.626 nan 8.250 nan 0.000 0.441 154 D N 2.712 123.189 120.400 0.129 0.000 2.990 154 D HA -0.211 4.429 4.640 0.000 0.000 0.245 154 D C -1.329 175.039 176.300 0.114 0.000 1.120 154 D CA 1.247 55.289 54.000 0.071 0.000 0.838 154 D CB -1.208 39.636 40.800 0.073 0.000 1.000 154 D HN 0.541 nan 8.370 nan 0.000 0.420 155 Y N -1.104 119.227 120.300 0.052 0.000 2.598 155 Y HA 0.826 5.376 4.550 0.000 0.000 0.340 155 Y C -0.988 175.053 175.900 0.236 0.000 1.038 155 Y CA -1.729 56.351 58.100 -0.033 0.000 1.100 155 Y CB 1.637 39.867 38.460 -0.383 0.000 1.281 155 Y HN 0.016 nan 8.280 nan 0.000 0.488 156 F N 3.374 123.463 119.950 0.233 0.000 2.635 156 F HA 0.677 5.204 4.527 0.000 0.000 0.314 156 F C -3.066 172.991 175.800 0.429 0.000 1.119 156 F CA -2.084 56.115 58.000 0.332 0.000 1.000 156 F CB 2.422 41.534 39.000 0.187 0.000 1.278 156 F HN 0.445 nan 8.300 nan 0.000 0.446 157 P HA 0.234 nan 4.420 nan 0.000 0.310 157 P C -0.920 176.326 177.300 -0.091 0.000 1.309 157 P CA -0.240 62.341 63.100 -0.865 0.000 0.769 157 P CB 1.003 32.105 31.700 -0.997 0.000 1.327 158 E N 0.176 120.196 120.200 -0.301 0.000 2.425 158 E HA 0.162 4.512 4.350 0.000 0.000 0.258 158 E C -1.806 174.740 176.600 -0.090 0.000 1.151 158 E CA -0.714 55.584 56.400 -0.170 0.000 0.958 158 E CB -0.546 28.968 29.700 -0.309 0.000 0.968 158 E HN 0.431 nan 8.360 nan 0.000 0.451 159 P HA 0.343 nan 4.420 nan 0.000 0.290 159 P C -1.028 176.236 177.300 -0.060 0.000 1.302 159 P CA -0.664 62.405 63.100 -0.053 0.000 0.893 159 P CB 1.535 33.197 31.700 -0.064 0.000 1.272 160 V N -3.064 116.764 119.914 -0.145 0.000 2.876 160 V HA 0.862 4.982 4.120 0.000 0.000 0.312 160 V C -0.304 175.714 176.094 -0.127 0.000 1.085 160 V CA -0.701 61.471 62.300 -0.213 0.000 0.945 160 V CB 1.240 32.746 31.823 -0.527 0.000 1.017 160 V HN 0.785 nan 8.190 nan 0.000 0.428 161 T N 0.438 114.926 114.554 -0.110 0.000 2.918 161 T HA 0.859 5.209 4.350 0.000 0.000 0.286 161 T C -0.662 173.983 174.700 -0.092 0.000 1.026 161 T CA -0.776 61.280 62.100 -0.074 0.000 1.031 161 T CB 1.731 70.564 68.868 -0.057 0.000 1.046 161 T HN 1.046 nan 8.240 nan 0.000 0.479 162 V N 2.437 122.312 119.914 -0.065 0.000 2.577 162 V HA 0.735 4.855 4.120 0.000 0.000 0.303 162 V C 0.005 176.052 176.094 -0.079 0.000 1.042 162 V CA -0.784 61.447 62.300 -0.114 0.000 0.872 162 V CB 1.673 33.444 31.823 -0.087 0.000 0.998 162 V HN 1.306 nan 8.190 nan 0.000 0.423 163 S N 2.566 118.174 115.700 -0.154 0.000 2.671 163 S HA 0.842 5.312 4.470 0.000 0.000 0.299 163 S C -1.682 172.785 174.600 -0.223 0.000 1.116 163 S CA -0.800 57.367 58.200 -0.056 0.000 0.912 163 S CB 1.958 65.154 63.200 -0.005 0.000 1.130 163 S HN 0.520 nan 8.310 nan 0.000 0.501 164 W N 0.753 122.077 121.300 0.040 0.000 2.656 164 W HA 0.533 5.193 4.660 0.000 0.000 0.327 164 W C -0.277 176.275 176.519 0.055 0.000 1.041 164 W CA -0.279 57.102 57.345 0.060 0.000 1.229 164 W CB 0.782 30.292 29.460 0.083 0.000 1.397 164 W HN 0.821 nan 8.180 nan 0.000 0.479 165 N N 1.983 120.823 118.700 0.233 0.000 2.714 165 N HA -0.243 4.497 4.740 0.000 0.000 0.252 165 N C 0.188 175.751 175.510 0.088 0.000 1.014 165 N CA 1.626 54.763 53.050 0.145 0.000 0.735 165 N CB -1.688 36.898 38.487 0.166 0.000 0.924 165 N HN 0.536 nan 8.380 nan 0.000 0.540 166 S N -2.886 112.843 115.700 0.049 0.000 3.561 166 S HA -0.152 4.318 4.470 0.000 0.000 0.318 166 S C 1.353 175.977 174.600 0.041 0.000 1.181 166 S CA 1.755 59.971 58.200 0.026 0.000 0.916 166 S CB -1.540 61.670 63.200 0.017 0.000 0.966 166 S HN 1.726 nan 8.310 nan 0.000 0.550 167 G N -0.441 108.403 108.800 0.073 0.000 2.176 167 G HA2 -0.147 3.813 3.960 0.000 0.000 0.253 167 G HA3 -0.147 3.813 3.960 0.000 0.000 0.253 167 G C 0.850 175.800 174.900 0.083 0.000 0.979 167 G CA 0.925 46.073 45.100 0.080 0.000 0.641 167 G HN 1.693 nan 8.290 nan 0.000 0.530 168 A N -0.896 121.975 122.820 0.085 0.000 2.014 168 A HA 0.540 4.860 4.320 0.000 0.000 0.218 168 A C 1.240 178.878 177.584 0.090 0.000 1.163 168 A CA 1.653 53.734 52.037 0.072 0.000 0.652 168 A CB 0.053 19.088 19.000 0.058 0.000 0.808 168 A HN 1.336 nan 8.150 nan 0.000 0.449 169 L N 1.016 122.323 121.223 0.139 0.000 2.262 169 L HA 0.474 4.814 4.340 0.000 0.000 0.288 169 L C 0.873 177.822 176.870 0.131 0.000 1.035 169 L CA 0.921 55.847 54.840 0.142 0.000 0.820 169 L CB 1.252 43.438 42.059 0.212 0.000 1.204 169 L HN 0.267 nan 8.230 nan 0.000 0.424 170 T N -1.346 113.251 114.554 0.072 0.000 2.980 170 T HA 0.221 4.571 4.350 0.000 0.000 0.252 170 T C 0.700 175.405 174.700 0.009 0.000 0.962 170 T CA 0.079 62.212 62.100 0.054 0.000 0.932 170 T CB -0.110 68.787 68.868 0.048 0.000 1.188 170 T HN 0.429 nan 8.240 nan 0.000 0.500 171 S N 1.468 117.167 115.700 -0.002 0.000 2.516 171 S HA 0.480 4.950 4.470 0.000 0.000 0.282 171 S C 1.507 176.074 174.600 -0.055 0.000 1.286 171 S CA 0.408 58.594 58.200 -0.022 0.000 1.066 171 S CB 0.270 63.462 63.200 -0.013 0.000 0.884 171 S HN 1.111 nan 8.310 nan 0.000 0.491 172 G N 2.003 110.767 108.800 -0.059 0.000 2.162 172 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 172 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 172 G C 0.108 174.950 174.900 -0.096 0.000 0.976 172 G CA 0.030 45.084 45.100 -0.078 0.000 0.655 172 G HN 0.695 nan 8.290 nan 0.000 0.533 173 V N 0.552 120.417 119.914 -0.082 0.000 2.530 173 V HA 0.504 4.624 4.120 0.000 0.000 0.282 173 V C 0.394 176.521 176.094 0.056 0.000 1.048 173 V CA -0.047 62.221 62.300 -0.054 0.000 0.997 173 V CB 1.518 33.344 31.823 0.005 0.000 0.987 173 V HN 0.441 nan 8.190 nan 0.000 0.477 174 H N 2.511 121.575 119.070 -0.010 0.000 3.078 174 H HA 0.403 4.959 4.556 0.000 0.000 0.319 174 H C -0.731 174.629 175.328 0.053 0.000 0.995 174 H CA -0.524 55.491 56.048 -0.055 0.000 1.417 174 H CB 1.066 30.758 29.762 -0.116 0.000 1.598 174 H HN 0.679 nan 8.280 nan 0.000 0.515 175 T N 5.895 120.614 114.554 0.275 0.000 2.749 175 T HA 0.195 4.545 4.350 0.000 0.000 0.287 175 T C -0.417 174.379 174.700 0.160 0.000 0.970 175 T CA -0.328 61.925 62.100 0.255 0.000 0.980 175 T CB 0.079 69.075 68.868 0.212 0.000 0.924 175 T HN 0.253 nan 8.240 nan 0.000 0.456 176 F N 3.877 123.862 119.950 0.059 0.000 2.384 176 F HA 0.407 4.934 4.527 0.000 0.000 0.338 176 F C -1.670 174.176 175.800 0.077 0.000 1.103 176 F CA -2.390 55.624 58.000 0.023 0.000 1.157 176 F CB 0.274 39.233 39.000 -0.068 0.000 1.167 176 F HN 0.350 nan 8.300 nan 0.000 0.529 177 P HA 0.126 nan 4.420 nan 0.000 0.267 177 P C -0.890 176.536 177.300 0.210 0.000 1.200 177 P CA -0.222 62.989 63.100 0.184 0.000 0.772 177 P CB 0.437 32.226 31.700 0.149 0.000 0.855 178 A N 2.697 125.638 122.820 0.203 0.000 2.407 178 A HA 0.269 4.589 4.320 0.000 0.000 0.248 178 A C 0.021 177.732 177.584 0.212 0.000 1.082 178 A CA -0.291 51.886 52.037 0.233 0.000 0.785 178 A CB 0.153 19.324 19.000 0.286 0.000 1.020 178 A HN 0.445 nan 8.150 nan 0.000 0.489 179 V N 2.972 122.987 119.914 0.168 0.000 2.567 179 V HA 0.457 4.577 4.120 0.000 0.000 0.289 179 V C -0.516 175.619 176.094 0.069 0.000 1.049 179 V CA -0.604 61.759 62.300 0.106 0.000 0.969 179 V CB 1.270 33.124 31.823 0.052 0.000 0.995 179 V HN 0.834 nan 8.190 nan 0.000 0.471 180 L N 7.191 128.406 121.223 -0.013 0.000 2.262 180 L HA 0.478 4.818 4.340 0.000 0.000 0.288 180 L C 0.144 176.906 176.870 -0.179 0.000 1.035 180 L CA 0.393 55.081 54.840 -0.253 0.000 0.820 180 L CB 1.118 42.998 42.059 -0.298 0.000 1.204 180 L HN 0.745 nan 8.230 nan 0.000 0.424 181 Q N 1.750 121.433 119.800 -0.195 0.000 2.318 181 Q HA 0.217 4.557 4.340 0.000 0.000 0.222 181 Q C 1.182 177.107 176.000 -0.126 0.000 1.003 181 Q CA 0.310 56.041 55.803 -0.121 0.000 0.936 181 Q CB 1.146 29.828 28.738 -0.093 0.000 1.204 181 Q HN 0.831 nan 8.270 nan 0.000 0.524 182 S N -0.668 114.980 115.700 -0.086 0.000 2.469 182 S HA -0.158 4.312 4.470 0.000 0.000 0.238 182 S C 1.757 176.302 174.600 -0.091 0.000 0.998 182 S CA 1.275 59.429 58.200 -0.078 0.000 0.957 182 S CB -0.296 62.871 63.200 -0.054 0.000 0.764 182 S HN 0.656 nan 8.310 nan 0.000 0.514 183 S N 0.742 116.384 115.700 -0.097 0.000 2.515 183 S HA 0.316 4.786 4.470 0.000 0.000 0.231 183 S C 1.757 176.269 174.600 -0.147 0.000 0.987 183 S CA 0.655 58.793 58.200 -0.102 0.000 0.936 183 S CB -0.942 62.207 63.200 -0.085 0.000 0.766 183 S HN 1.503 nan 8.310 nan 0.000 0.528 184 G N 0.413 109.102 108.800 -0.184 0.000 2.176 184 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 184 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 184 G C -0.112 174.615 174.900 -0.288 0.000 0.979 184 G CA 0.283 45.232 45.100 -0.252 0.000 0.641 184 G HN 0.543 nan 8.290 nan 0.000 0.530 185 L N -0.179 120.901 121.223 -0.237 0.000 2.334 185 L HA 0.701 5.041 4.340 0.000 0.000 0.275 185 L C 0.395 177.065 176.870 -0.333 0.000 1.036 185 L CA -1.498 53.231 54.840 -0.185 0.000 0.807 185 L CB 1.016 43.026 42.059 -0.083 0.000 1.231 185 L HN 0.080 nan 8.230 nan 0.000 0.438 186 Y N 0.063 120.143 120.300 -0.367 0.000 2.335 186 Y HA 0.467 5.017 4.550 0.000 0.000 0.323 186 Y C 0.393 176.002 175.900 -0.485 0.000 1.224 186 Y CA -0.228 57.544 58.100 -0.545 0.000 1.241 186 Y CB 1.827 39.658 38.460 -1.048 0.000 1.235 186 Y HN 0.451 nan 8.280 nan 0.000 0.492 187 S N 2.072 117.768 115.700 -0.006 0.000 2.546 187 S HA 0.777 5.247 4.470 0.000 0.000 0.274 187 S C -1.611 173.125 174.600 0.226 0.000 1.121 187 S CA -0.775 57.514 58.200 0.148 0.000 0.887 187 S CB 1.666 64.925 63.200 0.098 0.000 1.094 187 S HN 0.520 nan 8.310 nan 0.000 0.474 188 L N -0.698 120.687 121.223 0.271 0.000 2.403 188 L HA 0.991 5.331 4.340 0.000 0.000 0.253 188 L C -0.696 176.269 176.870 0.158 0.000 1.045 188 L CA -0.523 54.446 54.840 0.215 0.000 0.845 188 L CB 1.528 43.738 42.059 0.252 0.000 1.447 188 L HN 0.475 nan 8.230 nan 0.000 0.411 189 S N -0.158 115.629 115.700 0.146 0.000 2.548 189 S HA 0.807 5.277 4.470 0.000 0.000 0.286 189 S C -1.041 173.704 174.600 0.242 0.000 1.098 189 S CA -0.641 57.637 58.200 0.129 0.000 0.930 189 S CB 1.733 64.931 63.200 -0.005 0.000 1.070 189 S HN 0.860 nan 8.310 nan 0.000 0.480 190 S N 1.648 117.515 115.700 0.278 0.000 2.532 190 S HA 0.775 5.245 4.470 0.000 0.000 0.299 190 S C -0.878 173.983 174.600 0.435 0.000 1.105 190 S CA -0.606 57.840 58.200 0.409 0.000 1.018 190 S CB 0.593 64.075 63.200 0.470 0.000 1.021 190 S HN 0.793 nan 8.310 nan 0.000 0.483 191 V N 2.404 122.505 119.914 0.311 0.000 2.735 191 V HA 0.917 5.037 4.120 0.000 0.000 0.310 191 V C -0.948 175.080 176.094 -0.109 0.000 1.061 191 V CA -0.753 61.608 62.300 0.101 0.000 0.913 191 V CB 1.512 33.396 31.823 0.101 0.000 1.005 191 V HN 0.588 nan 8.190 nan 0.000 0.428 192 V N 2.203 121.880 119.914 -0.395 0.000 2.540 192 V HA 0.561 4.681 4.120 0.000 0.000 0.302 192 V C 0.286 176.170 176.094 -0.351 0.000 1.035 192 V CA -0.277 61.728 62.300 -0.492 0.000 0.873 192 V CB 1.874 33.141 31.823 -0.925 0.000 0.992 192 V HN 1.025 nan 8.190 nan 0.000 0.428 193 T N 4.753 119.171 114.554 -0.227 0.000 2.744 193 T HA 0.614 4.964 4.350 0.000 0.000 0.291 193 T C -0.124 174.464 174.700 -0.187 0.000 0.957 193 T CA -0.281 61.715 62.100 -0.174 0.000 1.002 193 T CB 1.162 69.977 68.868 -0.089 0.000 0.919 193 T HN 0.822 nan 8.240 nan 0.000 0.468 194 V N 1.892 121.683 119.914 -0.204 0.000 3.141 194 V HA 0.803 4.923 4.120 0.000 0.000 0.312 194 V C -3.087 172.953 176.094 -0.091 0.000 1.157 194 V CA -3.425 58.781 62.300 -0.157 0.000 1.041 194 V CB 1.728 33.398 31.823 -0.256 0.000 1.071 194 V HN 0.423 nan 8.190 nan 0.000 0.441 195 P HA 0.291 nan 4.420 nan 0.000 0.268 195 P C 0.583 177.863 177.300 -0.035 0.000 1.204 195 P CA 0.324 63.414 63.100 -0.016 0.000 0.768 195 P CB 1.042 32.752 31.700 0.017 0.000 0.842 196 S N 1.746 117.421 115.700 -0.042 0.000 2.368 196 S HA -0.138 4.332 4.470 0.000 0.000 0.224 196 S C 1.959 176.546 174.600 -0.021 0.000 1.029 196 S CA 1.679 59.823 58.200 -0.092 0.000 0.988 196 S CB -0.764 62.419 63.200 -0.028 0.000 0.838 196 S HN 0.681 nan 8.310 nan 0.000 0.462 197 S N 2.144 117.891 115.700 0.077 0.000 2.402 197 S HA -0.135 4.335 4.470 0.000 0.000 0.233 197 S C 1.662 176.351 174.600 0.148 0.000 1.030 197 S CA 1.531 59.816 58.200 0.141 0.000 1.003 197 S CB -0.543 62.707 63.200 0.082 0.000 0.813 197 S HN 0.578 nan 8.310 nan 0.000 0.477 198 S N 0.452 116.206 115.700 0.091 0.000 2.557 198 S HA 0.418 4.888 4.470 0.000 0.000 0.223 198 S C 0.390 175.049 174.600 0.099 0.000 0.969 198 S CA -0.729 57.526 58.200 0.093 0.000 0.927 198 S CB -0.607 62.635 63.200 0.070 0.000 0.806 198 S HN 0.458 nan 8.310 nan 0.000 0.489 199 L N 1.941 123.185 121.223 0.035 0.000 2.514 199 L HA 0.343 4.683 4.340 0.000 0.000 0.280 199 L C 1.673 178.618 176.870 0.126 0.000 1.223 199 L CA 1.117 55.967 54.840 0.016 0.000 0.864 199 L CB -0.126 41.730 42.059 -0.338 0.000 1.118 199 L HN 0.530 nan 8.230 nan 0.000 0.494 200 G N 1.069 109.944 108.800 0.125 0.000 2.253 200 G HA2 -0.366 3.594 3.960 0.000 0.000 0.251 200 G HA3 -0.366 3.594 3.960 0.000 0.000 0.251 200 G C 0.873 175.813 174.900 0.067 0.000 0.998 200 G CA 0.766 45.933 45.100 0.112 0.000 0.621 200 G HN 0.740 nan 8.290 nan 0.000 0.524 201 T N -2.570 112.016 114.554 0.054 0.000 3.040 201 T HA 0.397 4.747 4.350 0.000 0.000 0.252 201 T C 0.860 175.534 174.700 -0.042 0.000 1.064 201 T CA 1.036 63.145 62.100 0.015 0.000 1.110 201 T CB 0.341 69.225 68.868 0.026 0.000 0.921 201 T HN 0.321 nan 8.240 nan 0.000 0.480 202 Q N 1.945 121.692 119.800 -0.089 0.000 2.230 202 Q HA 0.474 4.814 4.340 0.000 0.000 0.253 202 Q C -0.783 174.954 176.000 -0.437 0.000 0.919 202 Q CA -0.139 55.489 55.803 -0.292 0.000 0.908 202 Q CB 1.628 30.115 28.738 -0.417 0.000 1.245 202 Q HN 0.184 nan 8.270 nan 0.000 0.437 203 T N 2.821 117.119 114.554 -0.427 0.000 2.806 203 T HA 0.455 4.805 4.350 0.000 0.000 0.290 203 T C -0.824 173.602 174.700 -0.457 0.000 0.966 203 T CA -0.124 61.794 62.100 -0.304 0.000 1.060 203 T CB 0.067 68.862 68.868 -0.122 0.000 0.927 203 T HN 0.209 nan 8.240 nan 0.000 0.485 204 Y N 2.804 123.179 120.300 0.125 0.000 2.326 204 Y HA 0.583 5.133 4.550 0.000 0.000 0.329 204 Y C 0.005 176.076 175.900 0.285 0.000 0.973 204 Y CA -1.140 57.098 58.100 0.230 0.000 1.162 204 Y CB 0.919 39.500 38.460 0.203 0.000 1.147 204 Y HN 0.467 nan 8.280 nan 0.000 0.456 205 I N 3.091 123.910 120.570 0.415 0.000 2.466 205 I HA 0.316 4.486 4.170 0.000 0.000 0.289 205 I C -0.829 175.240 176.117 -0.080 0.000 1.026 205 I CA -0.809 60.587 61.300 0.160 0.000 1.078 205 I CB 1.707 39.745 38.000 0.063 0.000 1.249 205 I HN 0.604 nan 8.210 nan 0.000 0.429 206 c N 5.950 124.267 118.600 -0.472 0.000 2.325 206 c HA 0.431 5.001 4.570 0.000 0.000 0.347 206 c C -0.008 173.786 174.090 -0.493 0.000 1.263 206 c CA -0.560 55.171 56.329 -0.997 0.000 1.806 206 c CB -0.867 40.947 42.510 -1.159 0.000 2.405 206 c HN 0.799 nan 8.230 nan 0.000 0.537 207 N N 4.206 122.652 118.700 -0.423 0.000 2.457 207 N HA 0.504 5.244 4.740 0.000 0.000 0.250 207 N C -1.074 174.297 175.510 -0.231 0.000 0.982 207 N CA -0.421 52.485 53.050 -0.241 0.000 0.941 207 N CB 1.523 39.916 38.487 -0.157 0.000 1.120 207 N HN 0.487 nan 8.380 nan 0.000 0.505 208 V N 2.237 122.033 119.914 -0.196 0.000 2.459 208 V HA 0.380 4.500 4.120 0.000 0.000 0.295 208 V C -0.188 175.829 176.094 -0.130 0.000 1.029 208 V CA -0.829 61.366 62.300 -0.175 0.000 0.874 208 V CB 1.461 33.173 31.823 -0.185 0.000 0.985 208 V HN 0.728 nan 8.190 nan 0.000 0.438 209 N N 2.221 120.851 118.700 -0.117 0.000 2.346 209 N HA 0.356 5.096 4.740 0.000 0.000 0.289 209 N C -1.312 174.159 175.510 -0.065 0.000 1.027 209 N CA -0.517 52.482 53.050 -0.084 0.000 0.864 209 N CB 1.259 39.698 38.487 -0.080 0.000 1.370 209 N HN 0.899 nan 8.380 nan 0.000 0.481 210 H N 4.197 123.169 119.070 -0.164 0.000 2.645 210 H HA 0.194 4.750 4.556 0.000 0.000 0.257 210 H C 0.243 175.505 175.328 -0.110 0.000 1.269 210 H CA -0.365 55.576 56.048 -0.178 0.000 1.409 210 H CB 0.768 30.413 29.762 -0.194 0.000 1.434 210 H HN 0.604 nan 8.280 nan 0.000 0.505 211 K N 2.600 122.834 120.400 -0.276 0.000 2.097 211 K HA -0.058 4.262 4.320 0.000 0.000 0.206 211 K C -1.034 175.382 176.600 -0.306 0.000 1.049 211 K CA 0.959 57.108 56.287 -0.231 0.000 0.933 211 K CB -0.550 31.855 32.500 -0.158 0.000 0.717 211 K HN 0.465 nan 8.250 nan 0.000 0.442 212 P HA -0.143 nan 4.420 nan 0.000 0.219 212 P C 1.082 178.225 177.300 -0.263 0.000 1.146 212 P CA 1.450 64.327 63.100 -0.372 0.000 0.808 212 P CB 0.069 31.510 31.700 -0.432 0.000 0.779 213 S N -2.998 112.515 115.700 -0.312 0.000 2.554 213 S HA 0.112 4.582 4.470 0.000 0.000 0.226 213 S C 0.628 175.217 174.600 -0.019 0.000 0.980 213 S CA -0.381 57.801 58.200 -0.030 0.000 0.939 213 S CB -0.958 62.370 63.200 0.212 0.000 0.832 213 S HN -0.009 nan 8.310 nan 0.000 0.486 214 N N 1.363 120.016 118.700 -0.077 0.000 2.721 214 N HA -0.119 4.621 4.740 0.000 0.000 0.249 214 N C -0.964 174.535 175.510 -0.018 0.000 1.072 214 N CA 1.327 54.347 53.050 -0.048 0.000 0.710 214 N CB -1.988 36.479 38.487 -0.033 0.000 0.993 214 N HN 0.515 nan 8.380 nan 0.000 0.547 215 T N 1.031 115.589 114.554 0.007 0.000 2.799 215 T HA 0.325 4.675 4.350 0.000 0.000 0.286 215 T C 0.499 175.190 174.700 -0.015 0.000 0.973 215 T CA -0.222 61.889 62.100 0.017 0.000 1.035 215 T CB 2.372 71.279 68.868 0.065 0.000 0.932 215 T HN 0.028 nan 8.240 nan 0.000 0.469 216 K N 3.406 123.786 120.400 -0.034 0.000 2.541 216 K HA 0.548 4.868 4.320 0.000 0.000 0.250 216 K C -1.891 174.672 176.600 -0.062 0.000 0.950 216 K CA -0.563 55.693 56.287 -0.052 0.000 0.805 216 K CB 1.723 34.194 32.500 -0.048 0.000 1.166 216 K HN 0.416 nan 8.250 nan 0.000 0.430 217 V N 4.272 124.135 119.914 -0.085 0.000 2.709 217 V HA 0.372 4.492 4.120 0.000 0.000 0.308 217 V C -0.857 175.171 176.094 -0.110 0.000 1.062 217 V CA -0.888 61.355 62.300 -0.094 0.000 0.901 217 V CB 2.031 33.784 31.823 -0.116 0.000 1.003 217 V HN 0.821 nan 8.190 nan 0.000 0.425 218 D N 3.262 123.606 120.400 -0.092 0.000 2.462 218 D HA 0.362 5.002 4.640 0.000 0.000 0.245 218 D C -0.719 175.533 176.300 -0.079 0.000 1.122 218 D CA -0.828 53.113 54.000 -0.098 0.000 0.864 218 D CB 2.394 43.152 40.800 -0.070 0.000 1.098 218 D HN 0.329 nan 8.370 nan 0.000 0.541 219 K N 2.641 122.980 120.400 -0.102 0.000 2.265 219 K HA 0.308 4.628 4.320 0.000 0.000 0.267 219 K C -0.359 176.237 176.600 -0.006 0.000 0.994 219 K CA -0.568 55.686 56.287 -0.055 0.000 0.860 219 K CB 1.083 33.540 32.500 -0.072 0.000 1.099 219 K HN 0.244 nan 8.250 nan 0.000 0.448 220 R N 2.265 122.788 120.500 0.038 0.000 2.438 220 R HA 0.291 4.631 4.340 0.000 0.000 0.287 220 R C -0.603 175.779 176.300 0.135 0.000 1.077 220 R CA -0.600 55.556 56.100 0.093 0.000 1.034 220 R CB 0.832 31.176 30.300 0.075 0.000 0.993 220 R HN 0.259 nan 8.270 nan 0.000 0.459 221 V N 3.445 123.490 119.914 0.218 0.000 2.357 221 V HA 0.249 4.369 4.120 0.000 0.000 0.284 221 V C -0.079 176.143 176.094 0.214 0.000 1.018 221 V CA -0.547 61.889 62.300 0.227 0.000 0.841 221 V CB 1.264 33.278 31.823 0.318 0.000 0.991 221 V HN 0.772 nan 8.190 nan 0.000 0.437 222 E N 5.013 125.303 120.200 0.150 0.000 2.320 222 E HA 0.524 4.874 4.350 0.000 0.000 0.264 222 E C -2.674 173.988 176.600 0.103 0.000 0.923 222 E CA -2.183 54.296 56.400 0.131 0.000 0.796 222 E CB 2.068 31.830 29.700 0.103 0.000 1.262 222 E HN 0.412 nan 8.360 nan 0.000 0.428 223 P HA -0.052 nan 4.420 nan 0.000 0.268 223 P C -0.721 176.626 177.300 0.078 0.000 1.208 223 P CA 0.004 63.156 63.100 0.086 0.000 0.777 223 P CB 0.424 32.198 31.700 0.124 0.000 0.875 224 K N 1.329 121.770 120.400 0.069 0.000 2.518 224 K HA 0.018 4.338 4.320 0.000 0.000 0.276 224 K C 1.409 178.042 176.600 0.056 0.000 0.974 224 K CA 0.448 56.769 56.287 0.057 0.000 0.986 224 K CB -0.107 32.423 32.500 0.049 0.000 0.901 224 K HN 0.374 nan 8.250 nan 0.000 0.497 225 S N 0.915 116.642 115.700 0.044 0.000 2.419 225 S HA -0.140 4.330 4.470 0.000 0.000 0.233 225 S C 1.805 176.426 174.600 0.033 0.000 1.016 225 S CA 1.466 59.689 58.200 0.038 0.000 0.974 225 S CB -0.323 62.895 63.200 0.031 0.000 0.786 225 S HN 0.820 nan 8.310 nan 0.000 0.492 226 C N 0.843 120.163 119.300 0.032 0.000 2.539 226 C HA 0.189 4.649 4.460 0.000 0.000 0.268 226 C C 0.815 175.824 174.990 0.031 0.000 1.395 226 C CA -1.049 57.985 59.018 0.026 0.000 1.757 226 C CB -1.288 26.465 27.740 0.022 0.000 1.851 226 C HN 0.294 nan 8.230 nan 0.000 0.545 227 D N 1.724 122.152 120.400 0.048 0.000 2.346 227 D HA 0.108 4.748 4.640 0.000 0.000 0.260 227 D C 0.823 177.142 176.300 0.032 0.000 1.252 227 D CA 0.260 54.297 54.000 0.062 0.000 0.895 227 D CB 0.652 41.527 40.800 0.125 0.000 1.097 227 D HN 0.319 nan 8.370 nan 0.000 0.489 228 K N 2.354 122.753 120.400 -0.002 0.000 2.393 228 K HA 0.058 4.378 4.320 0.000 0.000 0.193 228 K C 1.317 177.874 176.600 -0.072 0.000 1.026 228 K CA 0.223 56.495 56.287 -0.024 0.000 1.064 228 K CB 0.427 32.915 32.500 -0.021 0.000 0.833 228 K HN 0.364 nan 8.250 nan 0.000 0.521 229 T N 0.135 114.598 114.554 -0.151 0.000 3.004 229 T HA 0.062 4.412 4.350 0.000 0.000 0.243 229 T C 0.737 175.214 174.700 -0.373 0.000 1.020 229 T CA 0.621 62.521 62.100 -0.334 0.000 1.145 229 T CB 0.128 68.648 68.868 -0.580 0.000 0.876 229 T HN 0.189 nan 8.240 nan 0.000 0.449 230 H N 0.000 119.084 119.070 0.024 0.000 2.539 230 H HA 0.000 4.556 4.556 0.000 0.000 0.296 230 H CA 0.000 56.067 56.048 0.031 0.000 1.023 230 H CB 0.000 29.786 29.762 0.040 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496