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 1yr3_1_C DATA FIRST_RESID 5 DATA SEQUENCE QFSHNPLFCI DIIKTYKPDF TPRVAFILGS GLGALADQIE NAVAISYEKL DATA SEQUENCE PGFPVSTVHG HAGELVLGHL QGVPVVCMKG RGHFYEGRGM TIMTDAIRTF DATA SEQUENCE KLLGCELLFC TNAAGSLRPE VGAGSLVALK DHINTMPGTP MVGLNDDRFG DATA SEQUENCE ERFFSLANAY DAEYRALLQK VAKEEGFPLT EGVFVSYPGP NFETAAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVISA RHCDLKVVAV SAITNMAEGL SDVKLSHAQT DATA SEQUENCE LAAAELSKQN FINLICGFLR KIA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.702 176.000 -0.496 0.000 1.003 5 Q CA 0.000 55.514 55.803 -0.481 0.000 1.022 5 Q CB 0.000 28.619 28.738 -0.198 0.000 1.108 6 F N 0.725 120.697 119.950 0.037 0.000 2.458 6 F HA 0.494 5.021 4.527 0.000 0.000 0.330 6 F C 1.016 176.812 175.800 -0.006 0.000 1.082 6 F CA -0.968 57.025 58.000 -0.010 0.000 0.995 6 F CB 1.899 40.865 39.000 -0.058 0.000 1.170 6 F HN 0.373 nan 8.300 nan 0.000 0.478 7 S N 1.042 116.837 115.700 0.158 0.000 2.560 7 S HA 0.009 4.479 4.470 0.000 0.000 0.284 7 S C 0.360 174.923 174.600 -0.060 0.000 1.327 7 S CA -0.176 58.060 58.200 0.059 0.000 1.055 7 S CB 0.143 63.344 63.200 0.002 0.000 0.868 7 S HN 0.696 nan 8.310 nan 0.000 0.506 8 H N 3.520 122.476 119.070 -0.190 0.000 2.674 8 H HA 0.187 4.743 4.556 0.000 0.000 0.274 8 H C 0.935 175.822 175.328 -0.734 0.000 1.121 8 H CA -0.299 55.497 56.048 -0.420 0.000 1.132 8 H CB 0.315 29.733 29.762 -0.574 0.000 1.606 8 H HN 0.601 nan 8.280 nan 0.000 0.558 9 N N 1.534 120.041 118.700 -0.322 0.000 2.036 9 N HA -0.125 4.616 4.740 0.000 0.000 0.195 9 N C -0.973 174.510 175.510 -0.046 0.000 1.037 9 N CA 1.057 54.022 53.050 -0.142 0.000 0.855 9 N CB -1.328 37.168 38.487 0.016 0.000 1.033 9 N HN 0.335 nan 8.380 nan 0.000 0.423 10 P HA -0.130 nan 4.420 nan 0.000 0.217 10 P C 1.581 178.943 177.300 0.103 0.000 1.158 10 P CA 1.011 64.131 63.100 0.033 0.000 0.887 10 P CB -0.020 31.693 31.700 0.022 0.000 0.792 11 L N -2.259 118.998 121.223 0.055 0.000 2.017 11 L HA -0.141 4.199 4.340 0.000 0.000 0.208 11 L C 2.449 179.451 176.870 0.221 0.000 1.073 11 L CA 1.783 56.685 54.840 0.104 0.000 0.745 11 L CB -1.686 40.418 42.059 0.075 0.000 0.894 11 L HN -0.025 nan 8.230 nan 0.000 0.432 12 F N -1.181 118.855 119.950 0.144 0.000 2.065 12 F HA -0.357 4.171 4.527 0.000 0.000 0.298 12 F C 2.717 178.582 175.800 0.107 0.000 1.112 12 F CA 0.955 59.023 58.000 0.113 0.000 1.212 12 F CB -0.870 38.194 39.000 0.108 0.000 0.975 12 F HN 0.157 nan 8.300 nan 0.000 0.476 13 C N 0.669 120.166 119.300 0.329 0.000 2.385 13 C HA -0.240 4.220 4.460 0.000 0.000 0.275 13 C C 2.698 177.800 174.990 0.187 0.000 1.207 13 C CA 0.435 59.584 59.018 0.220 0.000 1.760 13 C CB -1.171 26.705 27.740 0.227 0.000 2.051 13 C HN 0.404 nan 8.230 nan 0.000 0.467 14 I N 1.209 121.893 120.570 0.189 0.000 2.185 14 I HA -0.215 3.955 4.170 0.000 0.000 0.246 14 I C 2.144 178.352 176.117 0.151 0.000 1.088 14 I CA 1.965 63.364 61.300 0.165 0.000 1.347 14 I CB -1.427 36.664 38.000 0.151 0.000 1.041 14 I HN 0.422 nan 8.210 nan 0.000 0.415 15 D N 0.611 121.106 120.400 0.158 0.000 2.123 15 D HA -0.063 4.577 4.640 0.000 0.000 0.200 15 D C 2.377 178.743 176.300 0.110 0.000 0.976 15 D CA 0.949 55.023 54.000 0.123 0.000 0.831 15 D CB -0.080 40.793 40.800 0.122 0.000 0.974 15 D HN 0.330 nan 8.370 nan 0.000 0.469 16 I N 0.918 121.571 120.570 0.138 0.000 2.208 16 I HA -0.230 3.940 4.170 0.000 0.000 0.245 16 I C 2.385 178.634 176.117 0.222 0.000 1.097 16 I CA 0.808 62.202 61.300 0.156 0.000 1.363 16 I CB -0.209 37.891 38.000 0.167 0.000 1.051 16 I HN -0.032 nan 8.210 nan 0.000 0.413 17 I N 0.690 121.373 120.570 0.189 0.000 2.315 17 I HA -0.252 3.918 4.170 0.000 0.000 0.248 17 I C 2.445 178.671 176.117 0.182 0.000 1.117 17 I CA 1.304 62.727 61.300 0.206 0.000 1.404 17 I CB -0.414 37.683 38.000 0.161 0.000 1.071 17 I HN 0.160 nan 8.210 nan 0.000 0.419 18 K N 0.277 120.755 120.400 0.131 0.000 2.160 18 K HA -0.169 4.151 4.320 0.000 0.000 0.206 18 K C 2.017 178.637 176.600 0.033 0.000 1.047 18 K CA 1.697 58.040 56.287 0.092 0.000 0.930 18 K CB -0.264 32.281 32.500 0.075 0.000 0.720 18 K HN 0.310 nan 8.250 nan 0.000 0.450 19 T N -0.175 114.363 114.554 -0.027 0.000 2.904 19 T HA -0.090 4.260 4.350 0.000 0.000 0.267 19 T C 1.206 175.725 174.700 -0.302 0.000 1.059 19 T CA 1.138 63.114 62.100 -0.207 0.000 1.137 19 T CB -0.092 68.551 68.868 -0.375 0.000 0.879 19 T HN 0.267 nan 8.240 nan 0.000 0.467 20 Y N 0.137 120.436 120.300 -0.002 0.000 2.503 20 Y HA 0.380 4.931 4.550 0.000 0.000 0.277 20 Y C 1.175 177.053 175.900 -0.037 0.000 1.102 20 Y CA 0.064 58.151 58.100 -0.022 0.000 1.261 20 Y CB 0.548 38.988 38.460 -0.033 0.000 1.096 20 Y HN -0.129 nan 8.280 nan 0.000 0.546 21 K N 1.592 122.064 120.400 0.121 0.000 2.827 21 K HA 0.283 4.603 4.320 0.000 0.000 0.186 21 K C -3.122 173.538 176.600 0.100 0.000 1.093 21 K CA -2.632 53.678 56.287 0.038 0.000 0.993 21 K CB 0.545 33.017 32.500 -0.046 0.000 1.199 21 K HN -0.135 nan 8.250 nan 0.000 0.598 22 P HA 0.163 nan 4.420 nan 0.000 0.275 22 P C -0.927 176.454 177.300 0.135 0.000 1.228 22 P CA 0.156 63.311 63.100 0.092 0.000 0.786 22 P CB 0.599 32.328 31.700 0.048 0.000 0.927 23 D N -0.041 120.438 120.400 0.132 0.000 2.737 23 D HA -0.239 4.401 4.640 0.000 0.000 0.238 23 D C -0.729 175.703 176.300 0.219 0.000 1.157 23 D CA 1.163 55.245 54.000 0.135 0.000 0.694 23 D CB -1.598 39.264 40.800 0.104 0.000 1.021 23 D HN 0.387 nan 8.370 nan 0.000 0.420 24 F N 0.457 120.433 119.950 0.043 0.000 2.562 24 F HA 0.350 4.877 4.527 0.000 0.000 0.319 24 F C -0.728 175.093 175.800 0.034 0.000 1.154 24 F CA -0.374 57.647 58.000 0.034 0.000 0.931 24 F CB 1.911 40.921 39.000 0.016 0.000 1.198 24 F HN -0.226 nan 8.300 nan 0.000 0.444 25 T N 7.964 122.153 114.554 -0.608 0.000 2.912 25 T HA 0.364 4.714 4.350 0.000 0.000 0.326 25 T C -2.756 171.534 174.700 -0.684 0.000 1.080 25 T CA -1.171 60.654 62.100 -0.458 0.000 1.000 25 T CB 1.263 70.015 68.868 -0.194 0.000 1.008 25 T HN 0.341 nan 8.240 nan 0.000 0.473 26 P HA 0.331 nan 4.420 nan 0.000 0.275 26 P C 0.347 177.547 177.300 -0.166 0.000 1.228 26 P CA -0.497 62.368 63.100 -0.391 0.000 0.786 26 P CB 1.779 33.427 31.700 -0.087 0.000 0.927 27 R N 0.798 121.241 120.500 -0.095 0.000 2.142 27 R HA 0.199 4.539 4.340 0.000 0.000 0.204 27 R C 0.088 176.371 176.300 -0.028 0.000 1.059 27 R CA 0.569 56.645 56.100 -0.039 0.000 1.055 27 R CB 0.289 30.583 30.300 -0.010 0.000 0.976 27 R HN 0.339 nan 8.270 nan 0.000 0.483 28 V N 1.211 121.123 119.914 -0.004 0.000 2.555 28 V HA 0.546 4.666 4.120 0.000 0.000 0.302 28 V C -0.377 175.645 176.094 -0.120 0.000 1.038 28 V CA -0.970 61.290 62.300 -0.066 0.000 0.887 28 V CB 1.569 33.410 31.823 0.029 0.000 0.991 28 V HN 0.192 nan 8.190 nan 0.000 0.434 29 A N 4.261 126.865 122.820 -0.359 0.000 2.317 29 A HA 0.924 5.244 4.320 0.000 0.000 0.327 29 A C -1.193 176.065 177.584 -0.543 0.000 1.178 29 A CA -0.304 51.374 52.037 -0.599 0.000 0.817 29 A CB 0.689 18.908 19.000 -1.302 0.000 1.189 29 A HN 0.610 nan 8.150 nan 0.000 0.489 30 F N 0.742 120.510 119.950 -0.302 0.000 2.546 30 F HA 0.603 5.130 4.527 0.000 0.000 0.320 30 F C 0.013 175.814 175.800 0.002 0.000 1.076 30 F CA -0.494 57.448 58.000 -0.097 0.000 0.928 30 F CB 2.182 41.119 39.000 -0.105 0.000 1.189 30 F HN 0.341 nan 8.300 nan 0.000 0.465 31 I N 4.597 125.313 120.570 0.244 0.000 2.420 31 I HA 0.296 4.466 4.170 0.000 0.000 0.282 31 I C -1.122 175.082 176.117 0.145 0.000 1.019 31 I CA -0.394 61.038 61.300 0.220 0.000 1.130 31 I CB 1.067 39.180 38.000 0.188 0.000 1.262 31 I HN 0.304 nan 8.210 nan 0.000 0.454 32 L N 6.244 127.522 121.223 0.092 0.000 2.255 32 L HA 0.473 4.814 4.340 0.000 0.000 0.289 32 L C 1.181 177.999 176.870 -0.088 0.000 1.046 32 L CA -0.329 54.499 54.840 -0.021 0.000 0.816 32 L CB 0.918 42.934 42.059 -0.072 0.000 1.197 32 L HN 0.669 nan 8.230 nan 0.000 0.427 33 G N 2.289 111.043 108.800 -0.078 0.000 2.522 33 G HA2 0.026 3.986 3.960 0.000 0.000 0.223 33 G HA3 0.026 3.986 3.960 0.000 0.000 0.223 33 G C 0.073 174.788 174.900 -0.308 0.000 1.565 33 G CA -0.433 44.571 45.100 -0.159 0.000 1.053 33 G HN 0.544 nan 8.290 nan 0.000 0.547 34 S N -0.147 115.534 115.700 -0.032 0.000 2.510 34 S HA 0.419 4.889 4.470 0.000 0.000 0.279 34 S C 1.168 175.801 174.600 0.054 0.000 1.284 34 S CA 0.523 58.786 58.200 0.106 0.000 1.059 34 S CB 0.745 64.173 63.200 0.379 0.000 0.901 34 S HN 1.750 nan 8.310 nan 0.000 0.491 35 G N 2.561 111.376 108.800 0.025 0.000 2.361 35 G HA2 -0.244 3.716 3.960 0.000 0.000 0.294 35 G HA3 -0.244 3.716 3.960 0.000 0.000 0.294 35 G C 0.314 175.196 174.900 -0.030 0.000 1.004 35 G CA 0.430 45.530 45.100 0.001 0.000 0.870 35 G HN 0.701 nan 8.290 nan 0.000 0.510 36 L N -0.897 120.283 121.223 -0.071 0.000 2.817 36 L HA 0.285 4.625 4.340 0.000 0.000 0.248 36 L C 2.574 179.345 176.870 -0.165 0.000 1.133 36 L CA 0.585 55.343 54.840 -0.137 0.000 0.935 36 L CB 0.236 42.186 42.059 -0.181 0.000 1.266 36 L HN 0.253 nan 8.230 nan 0.000 0.535 37 G N 0.112 108.839 108.800 -0.122 0.000 2.625 37 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 37 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 37 G C 1.603 176.433 174.900 -0.115 0.000 1.132 37 G CA 0.685 45.714 45.100 -0.118 0.000 0.782 37 G HN 0.389 nan 8.290 nan 0.000 0.538 38 A N 0.240 122.997 122.820 -0.104 0.000 2.234 38 A HA 0.039 4.360 4.320 0.000 0.000 0.216 38 A C 2.166 179.683 177.584 -0.112 0.000 1.167 38 A CA 1.399 53.382 52.037 -0.089 0.000 0.698 38 A CB -0.185 18.774 19.000 -0.069 0.000 0.779 38 A HN 0.480 nan 8.150 nan 0.000 0.475 39 L N -0.765 120.364 121.223 -0.158 0.000 2.095 39 L HA 0.185 4.525 4.340 0.000 0.000 0.204 39 L C 2.461 179.218 176.870 -0.189 0.000 1.080 39 L CA 1.994 56.716 54.840 -0.196 0.000 0.759 39 L CB -0.870 41.012 42.059 -0.295 0.000 0.914 39 L HN 0.245 nan 8.230 nan 0.000 0.439 40 A N -0.746 121.967 122.820 -0.179 0.000 2.186 40 A HA -0.200 4.120 4.320 0.000 0.000 0.219 40 A C 1.736 179.252 177.584 -0.113 0.000 1.159 40 A CA 1.694 53.641 52.037 -0.150 0.000 0.680 40 A CB -0.835 18.093 19.000 -0.120 0.000 0.787 40 A HN 0.590 nan 8.150 nan 0.000 0.467 41 D N -0.559 119.780 120.400 -0.101 0.000 2.317 41 D HA -0.051 4.589 4.640 0.000 0.000 0.211 41 D C 1.362 177.621 176.300 -0.069 0.000 0.966 41 D CA 0.848 54.802 54.000 -0.076 0.000 0.876 41 D CB -0.084 40.677 40.800 -0.064 0.000 0.927 41 D HN 0.639 nan 8.370 nan 0.000 0.519 42 Q N 0.031 119.782 119.800 -0.081 0.000 2.204 42 Q HA 0.249 4.589 4.340 0.000 0.000 0.209 42 Q C 0.141 176.103 176.000 -0.062 0.000 0.861 42 Q CA -0.161 55.603 55.803 -0.065 0.000 0.971 42 Q CB 1.024 29.722 28.738 -0.067 0.000 1.095 42 Q HN 0.226 nan 8.270 nan 0.000 0.486 43 I N 1.585 122.112 120.570 -0.071 0.000 2.416 43 I HA 0.036 4.206 4.170 0.000 0.000 0.288 43 I C 0.540 176.643 176.117 -0.023 0.000 1.051 43 I CA -0.086 61.181 61.300 -0.055 0.000 1.375 43 I CB 0.801 38.753 38.000 -0.080 0.000 1.407 43 I HN 0.076 nan 8.210 nan 0.000 0.516 44 E N 5.439 125.652 120.200 0.022 0.000 2.344 44 E HA 0.060 4.410 4.350 0.000 0.000 0.270 44 E C -0.166 176.458 176.600 0.041 0.000 1.021 44 E CA -0.010 56.416 56.400 0.043 0.000 0.887 44 E CB 0.310 30.061 29.700 0.084 0.000 0.997 44 E HN 0.532 nan 8.360 nan 0.000 0.429 45 N N 1.071 119.780 118.700 0.015 0.000 2.725 45 N HA -0.246 4.494 4.740 0.000 0.000 0.251 45 N C -1.092 174.380 175.510 -0.064 0.000 1.031 45 N CA 0.393 53.439 53.050 -0.006 0.000 0.720 45 N CB -0.786 37.722 38.487 0.035 0.000 0.930 45 N HN 0.463 nan 8.380 nan 0.000 0.543 46 A N 0.020 122.801 122.820 -0.066 0.000 2.454 46 A HA 0.491 4.811 4.320 0.000 0.000 0.260 46 A C 0.453 177.976 177.584 -0.102 0.000 1.106 46 A CA -0.176 51.802 52.037 -0.099 0.000 0.780 46 A CB 0.644 19.595 19.000 -0.081 0.000 1.044 46 A HN 0.157 nan 8.150 nan 0.000 0.498 47 V N 2.110 121.942 119.914 -0.137 0.000 2.417 47 V HA 0.637 4.758 4.120 0.000 0.000 0.291 47 V C 0.481 176.503 176.094 -0.121 0.000 1.024 47 V CA -0.242 61.990 62.300 -0.113 0.000 0.861 47 V CB 1.312 33.067 31.823 -0.114 0.000 0.985 47 V HN 1.115 nan 8.190 nan 0.000 0.436 48 A N 6.415 129.162 122.820 -0.122 0.000 2.287 48 A HA 0.864 5.184 4.320 0.000 0.000 0.317 48 A C -0.664 176.783 177.584 -0.227 0.000 1.220 48 A CA -0.467 51.480 52.037 -0.150 0.000 0.835 48 A CB 0.479 19.402 19.000 -0.128 0.000 1.180 48 A HN 0.788 nan 8.150 nan 0.000 0.500 49 I N 2.172 122.591 120.570 -0.252 0.000 2.362 49 I HA 0.263 4.433 4.170 0.000 0.000 0.289 49 I C 0.728 176.694 176.117 -0.252 0.000 0.994 49 I CA -0.442 60.644 61.300 -0.356 0.000 1.158 49 I CB 1.920 39.692 38.000 -0.381 0.000 1.315 49 I HN 0.616 nan 8.210 nan 0.000 0.451 50 S N 4.419 119.980 115.700 -0.232 0.000 2.576 50 S HA 0.121 4.591 4.470 0.000 0.000 0.276 50 S C 1.072 175.647 174.600 -0.043 0.000 1.339 50 S CA -0.086 58.015 58.200 -0.164 0.000 1.039 50 S CB 0.435 63.564 63.200 -0.117 0.000 0.902 50 S HN 0.434 nan 8.310 nan 0.000 0.516 51 Y N 2.305 122.557 120.300 -0.079 0.000 2.315 51 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 51 Y C 2.229 178.121 175.900 -0.014 0.000 1.154 51 Y CA 1.166 59.243 58.100 -0.038 0.000 1.229 51 Y CB -0.817 37.701 38.460 0.096 0.000 0.980 51 Y HN 0.773 nan 8.280 nan 0.000 0.540 52 E N -0.027 120.253 120.200 0.134 0.000 2.267 52 E HA -0.197 4.153 4.350 0.000 0.000 0.197 52 E C 1.586 178.216 176.600 0.051 0.000 0.998 52 E CA 1.043 57.491 56.400 0.080 0.000 0.830 52 E CB -0.128 29.596 29.700 0.041 0.000 0.751 52 E HN 0.467 nan 8.360 nan 0.000 0.491 53 K N 0.058 120.468 120.400 0.016 0.000 2.367 53 K HA 0.156 4.477 4.320 0.000 0.000 0.194 53 K C 0.067 176.673 176.600 0.010 0.000 1.027 53 K CA 0.063 56.352 56.287 0.004 0.000 1.075 53 K CB 0.554 33.020 32.500 -0.057 0.000 0.845 53 K HN -0.001 nan 8.250 nan 0.000 0.529 54 L N 3.458 124.677 121.223 -0.007 0.000 2.337 54 L HA 0.311 4.651 4.340 0.000 0.000 0.269 54 L C -2.385 174.576 176.870 0.153 0.000 1.018 54 L CA -2.283 52.539 54.840 -0.030 0.000 0.876 54 L CB 1.005 42.781 42.059 -0.471 0.000 1.236 54 L HN -0.166 nan 8.230 nan 0.000 0.436 55 P HA 0.010 nan 4.420 nan 0.000 0.262 55 P C 0.904 178.345 177.300 0.235 0.000 1.182 55 P CA 0.991 64.225 63.100 0.224 0.000 0.761 55 P CB 1.264 33.148 31.700 0.308 0.000 0.795 56 G N 2.362 111.246 108.800 0.140 0.000 2.284 56 G HA2 -0.248 3.713 3.960 0.000 0.000 0.230 56 G HA3 -0.248 3.713 3.960 0.000 0.000 0.230 56 G C -0.008 174.832 174.900 -0.099 0.000 1.021 56 G CA -0.484 44.624 45.100 0.013 0.000 0.619 56 G HN 0.408 nan 8.290 nan 0.000 0.510 57 F N 2.627 122.459 119.950 -0.197 0.000 2.506 57 F HA 0.460 4.988 4.527 0.000 0.000 0.351 57 F C -1.522 174.087 175.800 -0.318 0.000 1.136 57 F CA -1.412 56.350 58.000 -0.397 0.000 1.298 57 F CB 0.505 39.145 39.000 -0.600 0.000 1.145 57 F HN -0.136 nan 8.300 nan 0.000 0.593 58 P HA 0.055 nan 4.420 nan 0.000 0.259 58 P C -0.658 176.729 177.300 0.146 0.000 1.635 58 P CA -0.052 62.997 63.100 -0.085 0.000 1.199 58 P CB -0.267 31.379 31.700 -0.090 0.000 1.850 59 V N 2.435 122.448 119.914 0.165 0.000 2.506 59 V HA -0.085 4.035 4.120 0.000 0.000 0.296 59 V C 1.367 177.565 176.094 0.172 0.000 1.004 59 V CA 0.489 62.928 62.300 0.231 0.000 1.150 59 V CB -0.332 31.576 31.823 0.142 0.000 0.911 59 V HN 0.477 nan 8.190 nan 0.000 0.476 60 S N 4.161 119.988 115.700 0.211 0.000 2.569 60 S HA 0.153 4.623 4.470 0.000 0.000 0.274 60 S C 1.122 175.752 174.600 0.051 0.000 1.353 60 S CA 0.438 58.721 58.200 0.140 0.000 1.023 60 S CB 0.617 63.907 63.200 0.150 0.000 0.876 60 S HN 1.149 nan 8.310 nan 0.000 0.540 61 T N -0.212 114.345 114.554 0.005 0.000 3.328 61 T HA 0.274 4.625 4.350 0.000 0.000 0.297 61 T C -0.339 174.305 174.700 -0.093 0.000 0.882 61 T CA -0.253 61.822 62.100 -0.041 0.000 0.906 61 T CB -0.247 68.603 68.868 -0.030 0.000 1.210 61 T HN 0.345 nan 8.240 nan 0.000 0.631 62 V N 2.528 122.385 119.914 -0.095 0.000 2.715 62 V HA 0.484 4.604 4.120 0.000 0.000 0.310 62 V C -0.335 175.759 176.094 0.000 0.000 1.054 62 V CA -1.129 61.094 62.300 -0.128 0.000 0.928 62 V CB 1.574 33.237 31.823 -0.265 0.000 1.007 62 V HN 0.438 nan 8.190 nan 0.000 0.437 63 H N 2.407 121.602 119.070 0.208 0.000 2.764 63 H HA 0.350 4.906 4.556 0.000 0.000 0.341 63 H C 1.204 176.807 175.328 0.459 0.000 1.072 63 H CA 1.388 57.629 56.048 0.321 0.000 1.444 63 H CB 1.077 31.041 29.762 0.336 0.000 1.458 63 H HN 1.039 nan 8.280 nan 0.000 0.572 64 G N 3.042 112.118 108.800 0.460 0.000 2.176 64 G HA2 -0.203 3.758 3.960 0.000 0.000 0.232 64 G HA3 -0.203 3.758 3.960 0.000 0.000 0.232 64 G C -0.470 174.593 174.900 0.272 0.000 0.986 64 G CA -0.256 45.055 45.100 0.351 0.000 0.643 64 G HN 0.723 nan 8.290 nan 0.000 0.522 65 H N -0.568 118.603 119.070 0.167 0.000 2.906 65 H HA 0.735 5.291 4.556 0.000 0.000 0.324 65 H C 0.884 176.254 175.328 0.071 0.000 0.973 65 H CA 0.330 56.461 56.048 0.139 0.000 1.321 65 H CB 1.516 31.396 29.762 0.197 0.000 1.535 65 H HN 0.284 nan 8.280 nan 0.000 0.518 66 A N 2.795 125.663 122.820 0.080 0.000 1.835 66 A HA 0.378 4.698 4.320 0.000 0.000 0.213 66 A C 1.594 179.125 177.584 -0.088 0.000 1.210 66 A CA 1.145 53.174 52.037 -0.014 0.000 0.605 66 A CB -0.503 18.452 19.000 -0.075 0.000 0.860 66 A HN 1.122 nan 8.150 nan 0.000 0.447 67 G N -0.870 107.747 108.800 -0.306 0.000 2.192 67 G HA2 0.031 3.991 3.960 0.000 0.000 0.152 67 G HA3 0.031 3.991 3.960 0.000 0.000 0.152 67 G C -0.482 173.741 174.900 -1.129 0.000 1.057 67 G CA 0.089 44.818 45.100 -0.619 0.000 0.748 67 G HN 0.536 nan 8.290 nan 0.000 0.488 68 E N -0.835 118.740 120.200 -1.042 0.000 2.299 68 E HA 0.701 5.051 4.350 0.000 0.000 0.265 68 E C -1.182 175.186 176.600 -0.386 0.000 0.911 68 E CA -1.184 54.837 56.400 -0.633 0.000 0.789 68 E CB 2.693 32.214 29.700 -0.299 0.000 1.246 68 E HN 0.137 nan 8.360 nan 0.000 0.427 69 L N 2.320 123.480 121.223 -0.104 0.000 2.318 69 L HA 0.310 4.650 4.340 0.000 0.000 0.277 69 L C -1.472 175.401 176.870 0.005 0.000 1.008 69 L CA -0.645 54.254 54.840 0.098 0.000 0.846 69 L CB 1.366 43.487 42.059 0.103 0.000 1.220 69 L HN 0.284 nan 8.230 nan 0.000 0.423 70 V N 6.164 126.089 119.914 0.018 0.000 2.407 70 V HA 0.453 4.573 4.120 0.000 0.000 0.278 70 V C -0.203 175.875 176.094 -0.026 0.000 1.037 70 V CA -0.461 61.816 62.300 -0.037 0.000 0.900 70 V CB 1.313 33.100 31.823 -0.060 0.000 0.983 70 V HN 0.507 nan 8.190 nan 0.000 0.459 71 L N 4.778 125.939 121.223 -0.103 0.000 2.341 71 L HA 1.013 5.353 4.340 0.000 0.000 0.278 71 L C 0.577 177.216 176.870 -0.385 0.000 1.005 71 L CA 0.420 55.143 54.840 -0.195 0.000 0.818 71 L CB 1.633 43.524 42.059 -0.281 0.000 1.259 71 L HN 0.874 nan 8.230 nan 0.000 0.418 72 G N 0.318 108.899 108.800 -0.365 0.000 2.435 72 G HA2 0.276 4.237 3.960 0.000 0.000 0.228 72 G HA3 0.276 4.237 3.960 0.000 0.000 0.228 72 G C -1.581 173.226 174.900 -0.154 0.000 1.198 72 G CA -0.570 44.329 45.100 -0.336 0.000 0.948 72 G HN 0.429 nan 8.290 nan 0.000 0.487 73 H N -0.782 118.334 119.070 0.077 0.000 2.622 73 H HA 0.761 5.318 4.556 0.000 0.000 0.363 73 H C -1.254 174.095 175.328 0.035 0.000 1.151 73 H CA -0.360 55.754 56.048 0.110 0.000 1.184 73 H CB 2.217 32.042 29.762 0.105 0.000 1.643 73 H HN 0.301 nan 8.280 nan 0.000 0.531 74 L N 2.902 124.229 121.223 0.174 0.000 2.482 74 L HA 0.136 4.476 4.340 0.000 0.000 0.269 74 L C -0.272 176.646 176.870 0.079 0.000 0.967 74 L CA -0.232 54.645 54.840 0.063 0.000 0.851 74 L CB 1.360 43.400 42.059 -0.033 0.000 1.242 74 L HN 0.627 nan 8.230 nan 0.000 0.404 75 Q N 3.040 122.871 119.800 0.052 0.000 2.487 75 Q HA -0.201 4.139 4.340 0.000 0.000 0.279 75 Q C 1.035 177.065 176.000 0.050 0.000 1.228 75 Q CA 1.117 56.946 55.803 0.043 0.000 0.873 75 Q CB -1.804 26.961 28.738 0.045 0.000 1.260 75 Q HN 1.246 nan 8.270 nan 0.000 0.471 76 G N -1.640 107.192 108.800 0.053 0.000 2.203 76 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 76 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 76 G C 0.124 175.093 174.900 0.115 0.000 1.012 76 G CA 0.387 45.496 45.100 0.016 0.000 0.749 76 G HN 0.418 nan 8.290 nan 0.000 0.512 77 V N 2.031 122.077 119.914 0.220 0.000 2.409 77 V HA 0.499 4.619 4.120 0.000 0.000 0.291 77 V C -1.549 174.740 176.094 0.326 0.000 1.020 77 V CA -1.817 60.623 62.300 0.232 0.000 0.848 77 V CB 2.107 34.014 31.823 0.140 0.000 0.990 77 V HN 0.195 nan 8.190 nan 0.000 0.430 78 P HA 0.155 nan 4.420 nan 0.000 0.267 78 P C -0.814 176.515 177.300 0.049 0.000 1.205 78 P CA 0.332 63.387 63.100 -0.075 0.000 0.765 78 P CB 1.568 33.057 31.700 -0.352 0.000 0.828 79 V N 4.335 124.391 119.914 0.237 0.000 2.888 79 V HA 0.260 4.380 4.120 0.000 0.000 0.309 79 V C -0.498 175.761 176.094 0.276 0.000 1.114 79 V CA -0.893 61.542 62.300 0.225 0.000 0.940 79 V CB 2.905 34.841 31.823 0.188 0.000 1.021 79 V HN 0.395 nan 8.190 nan 0.000 0.426 80 V N 5.638 125.677 119.914 0.207 0.000 2.350 80 V HA 0.581 4.701 4.120 0.000 0.000 0.285 80 V C -0.471 175.711 176.094 0.146 0.000 1.014 80 V CA -0.204 62.216 62.300 0.199 0.000 0.831 80 V CB 1.116 33.076 31.823 0.228 0.000 1.000 80 V HN 1.035 nan 8.190 nan 0.000 0.433 81 C N 8.218 127.614 119.300 0.160 0.000 2.298 81 C HA 0.605 5.066 4.460 0.000 0.000 0.323 81 C C 0.177 175.305 174.990 0.230 0.000 1.284 81 C CA -0.742 58.374 59.018 0.163 0.000 1.577 81 C CB 0.724 28.473 27.740 0.015 0.000 2.249 81 C HN 0.974 nan 8.230 nan 0.000 0.497 82 M N 5.988 125.787 119.600 0.333 0.000 2.151 82 M HA 0.244 4.724 4.480 0.000 0.000 0.349 82 M C 0.022 176.482 176.300 0.267 0.000 1.284 82 M CA 0.238 55.799 55.300 0.436 0.000 1.173 82 M CB 0.283 33.232 32.600 0.582 0.000 1.469 82 M HN 0.591 nan 8.290 nan 0.000 0.439 83 K N 3.385 123.873 120.400 0.147 0.000 2.220 83 K HA 0.458 4.779 4.320 0.000 0.000 0.283 83 K C 0.125 176.759 176.600 0.057 0.000 1.098 83 K CA -0.213 56.090 56.287 0.026 0.000 0.928 83 K CB 0.302 32.763 32.500 -0.065 0.000 1.214 83 K HN 0.926 nan 8.250 nan 0.000 0.442 84 G N 2.409 111.264 108.800 0.091 0.000 2.911 84 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 84 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 84 G C -0.716 174.459 174.900 0.458 0.000 1.136 84 G CA -1.022 44.206 45.100 0.214 0.000 0.764 84 G HN 0.659 nan 8.290 nan 0.000 0.626 85 R N 0.790 121.661 120.500 0.618 0.000 3.055 85 R HA 0.926 5.266 4.340 0.000 0.000 0.231 85 R C 0.478 176.895 176.300 0.195 0.000 1.443 85 R CA -0.565 55.713 56.100 0.297 0.000 1.063 85 R CB 0.978 31.335 30.300 0.096 0.000 1.514 85 R HN 1.498 nan 8.270 nan 0.000 0.510 86 G N -0.336 108.428 108.800 -0.060 0.000 2.452 86 G HA2 0.579 4.539 3.960 0.000 0.000 0.324 86 G HA3 0.579 4.539 3.960 0.000 0.000 0.324 86 G C -1.490 173.257 174.900 -0.256 0.000 1.214 86 G CA -0.561 44.495 45.100 -0.074 0.000 0.947 86 G HN 0.522 nan 8.290 nan 0.000 0.478 87 H N 0.583 119.449 119.070 -0.340 0.000 2.737 87 H HA 0.426 4.982 4.556 0.000 0.000 0.358 87 H C 0.433 175.533 175.328 -0.379 0.000 1.187 87 H CA -0.966 54.804 56.048 -0.462 0.000 1.221 87 H CB 1.643 30.734 29.762 -1.118 0.000 1.799 87 H HN 0.373 nan 8.280 nan 0.000 0.568 88 F N 1.557 121.376 119.950 -0.219 0.000 2.084 88 F HA -0.210 4.317 4.527 0.000 0.000 0.296 88 F C 1.903 177.623 175.800 -0.133 0.000 1.111 88 F CA 1.251 59.170 58.000 -0.135 0.000 1.224 88 F CB -0.509 38.458 39.000 -0.055 0.000 0.991 88 F HN 0.679 nan 8.300 nan 0.000 0.471 89 Y N 0.342 120.624 120.300 -0.029 0.000 2.639 89 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 89 Y C 1.677 177.428 175.900 -0.247 0.000 1.155 89 Y CA 0.907 58.886 58.100 -0.201 0.000 1.379 89 Y CB -2.075 36.332 38.460 -0.089 0.000 0.967 89 Y HN 0.321 nan 8.280 nan 0.000 0.569 90 E N 0.495 120.524 120.200 -0.286 0.000 2.358 90 E HA 0.095 4.445 4.350 0.000 0.000 0.195 90 E C 1.617 178.109 176.600 -0.180 0.000 1.010 90 E CA 0.537 56.839 56.400 -0.163 0.000 0.856 90 E CB -0.292 29.293 29.700 -0.193 0.000 0.795 90 E HN 0.735 nan 8.360 nan 0.000 0.504 91 G N 1.516 110.128 108.800 -0.313 0.000 2.132 91 G HA2 -0.293 3.667 3.960 0.000 0.000 0.228 91 G HA3 -0.293 3.667 3.960 0.000 0.000 0.228 91 G C 0.584 175.351 174.900 -0.221 0.000 1.000 91 G CA 0.111 45.034 45.100 -0.296 0.000 0.693 91 G HN 0.199 nan 8.290 nan 0.000 0.515 92 R N -0.071 120.300 120.500 -0.216 0.000 2.543 92 R HA 0.466 4.806 4.340 0.000 0.000 0.323 92 R C 1.236 177.481 176.300 -0.090 0.000 1.002 92 R CA 0.467 56.490 56.100 -0.128 0.000 1.106 92 R CB 0.624 30.863 30.300 -0.102 0.000 1.280 92 R HN 1.528 nan 8.270 nan 0.000 0.549 93 G N 0.894 109.634 108.800 -0.101 0.000 2.746 93 G HA2 -0.240 3.720 3.960 0.000 0.000 0.685 93 G HA3 -0.240 3.720 3.960 0.000 0.000 0.685 93 G C 0.474 175.469 174.900 0.159 0.000 1.350 93 G CA -0.680 44.459 45.100 0.064 0.000 0.837 93 G HN -0.020 nan 8.290 nan 0.000 0.564 94 M N 1.028 120.752 119.600 0.207 0.000 2.632 94 M HA -0.031 4.449 4.480 0.000 0.000 0.256 94 M C 2.523 178.832 176.300 0.015 0.000 1.080 94 M CA 2.150 57.522 55.300 0.120 0.000 1.084 94 M CB -1.491 31.134 32.600 0.042 0.000 1.439 94 M HN 0.975 nan 8.290 nan 0.000 0.509 95 T N -2.732 111.816 114.554 -0.011 0.000 3.129 95 T HA 0.119 4.469 4.350 0.000 0.000 0.251 95 T C 1.657 176.294 174.700 -0.106 0.000 1.117 95 T CA -0.084 61.975 62.100 -0.068 0.000 1.034 95 T CB -0.533 68.296 68.868 -0.065 0.000 0.968 95 T HN 0.365 nan 8.240 nan 0.000 0.526 96 I N 0.232 120.748 120.570 -0.091 0.000 2.315 96 I HA -0.141 4.029 4.170 0.000 0.000 0.251 96 I C 1.689 177.687 176.117 -0.198 0.000 1.125 96 I CA 1.363 62.584 61.300 -0.131 0.000 1.392 96 I CB -0.010 37.922 38.000 -0.114 0.000 1.065 96 I HN 0.230 nan 8.210 nan 0.000 0.424 97 M N -0.717 118.760 119.600 -0.205 0.000 2.414 97 M HA 0.024 4.504 4.480 0.000 0.000 0.251 97 M C 1.978 178.079 176.300 -0.332 0.000 1.116 97 M CA 0.569 55.703 55.300 -0.277 0.000 1.056 97 M CB -0.646 31.824 32.600 -0.216 0.000 1.388 97 M HN 0.155 nan 8.290 nan 0.000 0.487 98 T N 1.281 115.669 114.554 -0.278 0.000 2.580 98 T HA -0.185 4.165 4.350 0.000 0.000 0.265 98 T C 1.356 175.806 174.700 -0.417 0.000 1.063 98 T CA 1.867 63.784 62.100 -0.305 0.000 1.170 98 T CB -0.305 68.416 68.868 -0.246 0.000 0.863 98 T HN 0.305 nan 8.240 nan 0.000 0.418 99 D N 1.167 121.322 120.400 -0.408 0.000 2.158 99 D HA -0.103 4.538 4.640 0.000 0.000 0.197 99 D C 2.320 178.264 176.300 -0.593 0.000 0.995 99 D CA 1.322 55.054 54.000 -0.448 0.000 0.846 99 D CB -0.453 40.154 40.800 -0.322 0.000 0.941 99 D HN 0.427 nan 8.370 nan 0.000 0.456 100 A N 0.794 123.129 122.820 -0.809 0.000 1.851 100 A HA -0.188 4.132 4.320 0.000 0.000 0.216 100 A C 2.251 179.226 177.584 -1.015 0.000 1.195 100 A CA 1.137 52.425 52.037 -1.247 0.000 0.622 100 A CB -0.738 17.474 19.000 -1.314 0.000 0.831 100 A HN 0.115 nan 8.150 nan 0.000 0.444 101 I N -0.040 120.114 120.570 -0.693 0.000 2.208 101 I HA -0.231 3.940 4.170 0.000 0.000 0.245 101 I C 2.554 178.474 176.117 -0.329 0.000 1.097 101 I CA 1.455 62.500 61.300 -0.425 0.000 1.363 101 I CB -0.504 37.373 38.000 -0.206 0.000 1.051 101 I HN 0.260 nan 8.210 nan 0.000 0.413 102 R N -0.747 119.493 120.500 -0.433 0.000 2.159 102 R HA -0.142 4.198 4.340 0.000 0.000 0.237 102 R C 2.152 178.310 176.300 -0.237 0.000 1.131 102 R CA 1.716 57.525 56.100 -0.485 0.000 0.982 102 R CB -0.648 29.047 30.300 -1.009 0.000 0.868 102 R HN 0.374 nan 8.270 nan 0.000 0.453 103 T N 0.711 115.118 114.554 -0.246 0.000 2.770 103 T HA -0.072 4.278 4.350 0.000 0.000 0.263 103 T C 1.323 176.096 174.700 0.121 0.000 1.039 103 T CA 1.057 63.141 62.100 -0.027 0.000 1.142 103 T CB -0.183 68.719 68.868 0.056 0.000 0.868 103 T HN 0.035 nan 8.240 nan 0.000 0.435 104 F N 2.028 122.012 119.950 0.056 0.000 2.065 104 F HA -0.087 4.441 4.527 0.000 0.000 0.298 104 F C 2.365 178.192 175.800 0.044 0.000 1.112 104 F CA 0.974 59.011 58.000 0.062 0.000 1.212 104 F CB -1.110 37.906 39.000 0.027 0.000 0.975 104 F HN 0.057 nan 8.300 nan 0.000 0.476 105 K N 0.875 121.406 120.400 0.218 0.000 2.020 105 K HA -0.172 4.148 4.320 0.000 0.000 0.212 105 K C 2.051 178.735 176.600 0.139 0.000 1.050 105 K CA 1.535 57.907 56.287 0.141 0.000 0.929 105 K CB -0.844 31.718 32.500 0.103 0.000 0.714 105 K HN 0.291 nan 8.250 nan 0.000 0.443 106 L N 0.126 121.447 121.223 0.164 0.000 2.046 106 L HA -0.143 4.197 4.340 0.000 0.000 0.208 106 L C 2.359 179.305 176.870 0.125 0.000 1.077 106 L CA 1.013 55.941 54.840 0.146 0.000 0.747 106 L CB -0.448 41.715 42.059 0.173 0.000 0.896 106 L HN 0.183 nan 8.230 nan 0.000 0.432 107 L N -0.191 121.127 121.223 0.158 0.000 2.263 107 L HA -0.195 4.145 4.340 0.000 0.000 0.216 107 L C 1.615 178.534 176.870 0.082 0.000 1.111 107 L CA 1.248 56.176 54.840 0.146 0.000 0.773 107 L CB -0.577 41.610 42.059 0.214 0.000 0.906 107 L HN 0.613 nan 8.230 nan 0.000 0.439 108 G N -2.377 106.468 108.800 0.075 0.000 2.184 108 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 108 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 108 G C 0.325 175.237 174.900 0.020 0.000 0.995 108 G CA -0.171 44.949 45.100 0.033 0.000 0.651 108 G HN 0.230 nan 8.290 nan 0.000 0.511 109 C N 1.753 121.075 119.300 0.038 0.000 2.641 109 C HA 0.368 4.829 4.460 0.000 0.000 0.412 109 C C 1.860 176.859 174.990 0.015 0.000 1.312 109 C CA 1.085 60.108 59.018 0.007 0.000 1.838 109 C CB 0.395 28.133 27.740 -0.003 0.000 2.682 109 C HN 0.726 nan 8.230 nan 0.000 0.627 110 E N 0.876 121.081 120.200 0.007 0.000 2.489 110 E HA 0.356 4.706 4.350 0.000 0.000 0.204 110 E C -0.213 176.420 176.600 0.055 0.000 1.006 110 E CA -0.055 56.369 56.400 0.040 0.000 0.936 110 E CB 0.142 29.877 29.700 0.058 0.000 1.002 110 E HN 0.595 nan 8.360 nan 0.000 0.488 111 L N -1.351 119.866 121.223 -0.010 0.000 2.612 111 L HA 0.511 4.851 4.340 0.000 0.000 0.256 111 L C -2.135 174.646 176.870 -0.148 0.000 0.949 111 L CA -1.261 53.550 54.840 -0.048 0.000 0.867 111 L CB 1.855 43.853 42.059 -0.101 0.000 1.417 111 L HN -0.024 nan 8.230 nan 0.000 0.414 112 L N 2.772 123.903 121.223 -0.153 0.000 2.287 112 L HA 0.599 4.939 4.340 0.000 0.000 0.287 112 L C -1.472 175.251 176.870 -0.245 0.000 1.022 112 L CA -0.103 54.619 54.840 -0.197 0.000 0.814 112 L CB 1.150 43.159 42.059 -0.083 0.000 1.217 112 L HN 0.698 nan 8.230 nan 0.000 0.420 113 F N 6.250 125.889 119.950 -0.518 0.000 2.303 113 F HA 0.344 4.871 4.527 0.000 0.000 0.368 113 F C -0.053 175.586 175.800 -0.268 0.000 1.105 113 F CA -0.632 57.061 58.000 -0.512 0.000 1.153 113 F CB 0.522 38.921 39.000 -1.001 0.000 1.362 113 F HN 0.643 nan 8.300 nan 0.000 0.511 114 C N 6.316 125.629 119.300 0.021 0.000 2.325 114 C HA 0.647 5.107 4.460 0.000 0.000 0.347 114 C C 0.453 175.573 174.990 0.217 0.000 1.263 114 C CA -0.048 59.034 59.018 0.107 0.000 1.806 114 C CB -0.808 26.939 27.740 0.012 0.000 2.405 114 C HN 0.901 nan 8.230 nan 0.000 0.537 115 T N 4.111 118.820 114.554 0.259 0.000 2.940 115 T HA 0.783 5.133 4.350 0.000 0.000 0.288 115 T C -0.831 173.983 174.700 0.191 0.000 1.033 115 T CA -0.592 61.690 62.100 0.303 0.000 1.033 115 T CB 1.613 70.585 68.868 0.173 0.000 1.079 115 T HN 1.011 nan 8.240 nan 0.000 0.496 116 N N -0.266 118.576 118.700 0.238 0.000 3.049 116 N HA 0.358 5.099 4.740 0.000 0.000 0.244 116 N C -1.612 174.060 175.510 0.269 0.000 1.203 116 N CA -0.820 52.358 53.050 0.213 0.000 0.945 116 N CB 1.379 39.956 38.487 0.151 0.000 1.616 116 N HN 1.019 nan 8.380 nan 0.000 0.505 117 A N 0.540 123.529 122.820 0.281 0.000 2.328 117 A HA 0.837 5.157 4.320 0.000 0.000 0.284 117 A C 0.075 177.842 177.584 0.304 0.000 1.160 117 A CA 0.262 52.465 52.037 0.277 0.000 0.818 117 A CB 0.199 19.361 19.000 0.270 0.000 1.087 117 A HN 1.160 nan 8.150 nan 0.000 0.504 118 A N 1.547 124.527 122.820 0.266 0.000 2.524 118 A HA 0.926 5.246 4.320 0.000 0.000 0.289 118 A C 0.106 177.796 177.584 0.177 0.000 1.248 118 A CA -0.192 52.009 52.037 0.272 0.000 0.712 118 A CB 0.901 20.107 19.000 0.343 0.000 1.312 118 A HN 1.835 nan 8.150 nan 0.000 0.441 119 G N -0.448 108.432 108.800 0.133 0.000 2.432 119 G HA2 0.531 4.491 3.960 0.000 0.000 0.331 119 G HA3 0.531 4.491 3.960 0.000 0.000 0.331 119 G C -0.375 174.545 174.900 0.034 0.000 1.170 119 G CA 0.180 45.317 45.100 0.061 0.000 0.943 119 G HN 1.025 nan 8.290 nan 0.000 0.483 120 S N 0.148 115.856 115.700 0.014 0.000 2.554 120 S HA 0.394 4.864 4.470 0.000 0.000 0.278 120 S C 0.887 175.475 174.600 -0.019 0.000 1.242 120 S CA -0.762 57.440 58.200 0.003 0.000 1.051 120 S CB 0.820 64.023 63.200 0.005 0.000 0.986 120 S HN 0.409 nan 8.310 nan 0.000 0.502 121 L N 3.826 125.035 121.223 -0.024 0.000 2.693 121 L HA 0.362 4.703 4.340 0.000 0.000 0.235 121 L C 0.475 177.330 176.870 -0.025 0.000 1.127 121 L CA 0.018 54.837 54.840 -0.035 0.000 0.914 121 L CB 0.080 42.110 42.059 -0.047 0.000 1.193 121 L HN 0.472 nan 8.230 nan 0.000 0.502 122 R N 0.116 120.606 120.500 -0.017 0.000 2.393 122 R HA 0.292 4.633 4.340 0.000 0.000 0.315 122 R C -2.009 174.284 176.300 -0.011 0.000 0.952 122 R CA -1.760 54.333 56.100 -0.013 0.000 0.842 122 R CB 1.469 31.764 30.300 -0.008 0.000 1.163 122 R HN -0.252 nan 8.270 nan 0.000 0.450 123 P HA -0.208 nan 4.420 nan 0.000 0.220 123 P C 0.365 177.661 177.300 -0.006 0.000 1.148 123 P CA 1.207 64.301 63.100 -0.011 0.000 0.803 123 P CB 0.309 32.002 31.700 -0.011 0.000 0.782 124 E N -0.914 119.283 120.200 -0.004 0.000 2.085 124 E HA -0.077 4.274 4.350 0.000 0.000 0.194 124 E C 0.289 176.890 176.600 0.002 0.000 0.994 124 E CA 0.724 57.124 56.400 -0.000 0.000 0.801 124 E CB -0.605 29.095 29.700 0.000 0.000 0.743 124 E HN 0.036 nan 8.360 nan 0.000 0.453 125 V N 1.597 121.513 119.914 0.002 0.000 2.383 125 V HA 0.462 4.582 4.120 0.000 0.000 0.275 125 V C 0.486 176.582 176.094 0.003 0.000 1.036 125 V CA -0.220 62.083 62.300 0.005 0.000 0.889 125 V CB 1.168 32.996 31.823 0.008 0.000 0.985 125 V HN 0.295 nan 8.190 nan 0.000 0.459 126 G N 2.960 111.761 108.800 0.002 0.000 2.887 126 G HA2 0.691 4.651 3.960 0.000 0.000 0.277 126 G HA3 0.691 4.651 3.960 0.000 0.000 0.277 126 G C -0.099 174.801 174.900 0.001 0.000 1.346 126 G CA -0.425 44.675 45.100 -0.001 0.000 1.058 126 G HN 1.009 nan 8.290 nan 0.000 0.535 127 A N -1.536 121.284 122.820 -0.001 0.000 2.567 127 A HA 0.482 4.802 4.320 0.000 0.000 0.240 127 A C 1.561 179.145 177.584 -0.001 0.000 1.053 127 A CA 1.582 53.621 52.037 0.002 0.000 0.755 127 A CB -0.543 18.455 19.000 -0.002 0.000 0.978 127 A HN 2.605 nan 8.150 nan 0.000 0.507 128 G N 1.672 110.473 108.800 0.002 0.000 2.194 128 G HA2 -0.189 3.772 3.960 0.000 0.000 0.236 128 G HA3 -0.189 3.772 3.960 0.000 0.000 0.236 128 G C 0.503 175.380 174.900 -0.039 0.000 0.987 128 G CA 0.335 45.427 45.100 -0.014 0.000 0.635 128 G HN 1.203 nan 8.290 nan 0.000 0.520 129 S N 0.220 115.904 115.700 -0.026 0.000 2.617 129 S HA 0.739 5.210 4.470 0.000 0.000 0.269 129 S C 0.304 174.864 174.600 -0.068 0.000 1.292 129 S CA -0.279 57.897 58.200 -0.040 0.000 1.010 129 S CB 1.343 64.539 63.200 -0.008 0.000 0.944 129 S HN 0.421 nan 8.310 nan 0.000 0.536 130 L N 1.873 123.037 121.223 -0.099 0.000 2.334 130 L HA 0.676 5.017 4.340 0.000 0.000 0.276 130 L C -1.076 175.756 176.870 -0.062 0.000 1.014 130 L CA -0.820 53.924 54.840 -0.159 0.000 0.815 130 L CB 1.693 43.565 42.059 -0.311 0.000 1.268 130 L HN 0.308 nan 8.230 nan 0.000 0.428 131 V N 1.739 121.621 119.914 -0.054 0.000 2.577 131 V HA 0.524 4.644 4.120 0.000 0.000 0.303 131 V C 0.007 176.088 176.094 -0.021 0.000 1.042 131 V CA -0.672 61.621 62.300 -0.011 0.000 0.872 131 V CB 1.875 33.711 31.823 0.022 0.000 0.998 131 V HN 0.843 nan 8.190 nan 0.000 0.423 132 A N 6.182 128.988 122.820 -0.023 0.000 2.279 132 A HA 0.713 5.033 4.320 0.000 0.000 0.306 132 A C -0.199 177.350 177.584 -0.059 0.000 1.300 132 A CA -0.361 51.650 52.037 -0.044 0.000 0.925 132 A CB -0.098 18.879 19.000 -0.038 0.000 1.152 132 A HN 0.843 nan 8.150 nan 0.000 0.544 133 L N 2.687 123.855 121.223 -0.091 0.000 2.453 133 L HA 0.172 4.512 4.340 0.000 0.000 0.272 133 L C 1.411 178.082 176.870 -0.331 0.000 1.182 133 L CA -0.003 54.709 54.840 -0.213 0.000 0.858 133 L CB 0.578 42.454 42.059 -0.305 0.000 1.120 133 L HN 0.939 nan 8.230 nan 0.000 0.474 134 K N -0.502 119.702 120.400 -0.326 0.000 2.402 134 K HA 0.358 4.678 4.320 0.000 0.000 0.204 134 K C -0.336 176.120 176.600 -0.241 0.000 1.056 134 K CA -0.317 55.847 56.287 -0.206 0.000 1.069 134 K CB 0.794 33.249 32.500 -0.074 0.000 0.888 134 K HN 0.544 nan 8.250 nan 0.000 0.546 135 D N 0.115 120.200 120.400 -0.525 0.000 2.913 135 D HA 0.089 4.729 4.640 0.000 0.000 0.293 135 D C -1.771 174.410 176.300 -0.198 0.000 1.238 135 D CA -0.498 53.350 54.000 -0.254 0.000 0.738 135 D CB 0.936 41.690 40.800 -0.077 0.000 1.254 135 D HN 0.303 nan 8.370 nan 0.000 0.429 136 H N -0.835 118.283 119.070 0.081 0.000 3.008 136 H HA 0.658 5.214 4.556 0.000 0.000 0.354 136 H C -1.002 174.405 175.328 0.132 0.000 1.252 136 H CA -0.934 55.208 56.048 0.157 0.000 1.117 136 H CB 1.230 31.194 29.762 0.336 0.000 1.857 136 H HN 0.277 nan 8.280 nan 0.000 0.547 137 I N 2.640 123.434 120.570 0.373 0.000 2.420 137 I HA 0.085 4.255 4.170 0.000 0.000 0.282 137 I C -0.280 175.981 176.117 0.241 0.000 1.019 137 I CA -0.666 60.781 61.300 0.244 0.000 1.130 137 I CB 1.304 39.360 38.000 0.093 0.000 1.262 137 I HN 0.478 nan 8.210 nan 0.000 0.454 138 N N 3.758 122.617 118.700 0.265 0.000 2.497 138 N HA 0.180 4.920 4.740 0.000 0.000 0.268 138 N C 0.352 175.890 175.510 0.046 0.000 1.171 138 N CA 0.565 53.685 53.050 0.117 0.000 0.948 138 N CB 1.116 39.653 38.487 0.084 0.000 1.069 138 N HN 0.502 nan 8.380 nan 0.000 0.460 139 T N 2.333 116.891 114.554 0.008 0.000 2.975 139 T HA 0.221 4.571 4.350 0.000 0.000 0.261 139 T C 0.506 175.146 174.700 -0.101 0.000 0.984 139 T CA -0.152 61.942 62.100 -0.011 0.000 0.911 139 T CB 0.035 68.934 68.868 0.051 0.000 1.127 139 T HN 0.471 nan 8.240 nan 0.000 0.514 140 M N 3.300 122.793 119.600 -0.178 0.000 2.245 140 M HA 0.228 4.708 4.480 0.000 0.000 0.330 140 M C -2.189 173.907 176.300 -0.341 0.000 1.098 140 M CA -1.547 53.512 55.300 -0.401 0.000 1.172 140 M CB -0.025 32.229 32.600 -0.577 0.000 1.467 140 M HN -0.145 nan 8.290 nan 0.000 0.454 141 P HA 0.223 nan 4.420 nan 0.000 0.276 141 P C 0.207 177.418 177.300 -0.148 0.000 1.253 141 P CA 0.478 63.467 63.100 -0.185 0.000 0.766 141 P CB 0.473 32.122 31.700 -0.084 0.000 0.845 142 G N 3.028 111.779 108.800 -0.081 0.000 2.725 142 G HA2 -0.010 3.950 3.960 0.000 0.000 0.220 142 G HA3 -0.010 3.950 3.960 0.000 0.000 0.220 142 G C -0.520 174.348 174.900 -0.052 0.000 1.357 142 G CA -0.109 44.964 45.100 -0.044 0.000 0.866 142 G HN 0.901 nan 8.290 nan 0.000 0.548 143 T N -2.995 111.546 114.554 -0.021 0.000 2.864 143 T HA 0.747 5.098 4.350 0.000 0.000 0.299 143 T C -1.827 172.872 174.700 -0.002 0.000 1.166 143 T CA -0.575 61.519 62.100 -0.010 0.000 1.007 143 T CB 2.432 71.308 68.868 0.013 0.000 1.219 143 T HN 0.365 nan 8.240 nan 0.000 0.506 144 P HA 0.017 nan 4.420 nan 0.000 0.216 144 P C 1.143 178.413 177.300 -0.050 0.000 1.150 144 P CA 0.986 64.072 63.100 -0.023 0.000 0.837 144 P CB -0.050 31.632 31.700 -0.030 0.000 0.786 145 M N -1.862 117.715 119.600 -0.038 0.000 2.561 145 M HA 0.032 4.513 4.480 0.000 0.000 0.238 145 M C 0.026 176.286 176.300 -0.068 0.000 1.131 145 M CA -0.178 55.047 55.300 -0.126 0.000 1.046 145 M CB -0.737 31.754 32.600 -0.181 0.000 1.532 145 M HN -0.358 nan 8.290 nan 0.000 0.497 146 V N 1.442 121.343 119.914 -0.021 0.000 2.557 146 V HA 0.396 4.517 4.120 0.000 0.000 0.301 146 V C 1.036 177.124 176.094 -0.011 0.000 1.026 146 V CA 0.803 63.099 62.300 -0.007 0.000 1.137 146 V CB -1.019 30.808 31.823 0.007 0.000 0.917 146 V HN 0.697 nan 8.190 nan 0.000 0.484 147 G N 3.898 112.694 108.800 -0.007 0.000 2.331 147 G HA2 -0.041 3.920 3.960 0.000 0.000 0.402 147 G HA3 -0.041 3.920 3.960 0.000 0.000 0.402 147 G C -0.912 173.997 174.900 0.016 0.000 1.275 147 G CA -1.039 44.067 45.100 0.011 0.000 1.003 147 G HN 0.660 nan 8.290 nan 0.000 0.500 148 L N 0.732 121.996 121.223 0.069 0.000 2.514 148 L HA 0.183 4.524 4.340 0.000 0.000 0.280 148 L C 0.973 177.886 176.870 0.071 0.000 1.223 148 L CA -0.247 54.666 54.840 0.123 0.000 0.864 148 L CB 0.405 42.630 42.059 0.277 0.000 1.118 148 L HN 0.665 nan 8.230 nan 0.000 0.494 149 N N 1.196 119.883 118.700 -0.021 0.000 2.518 149 N HA 0.022 4.763 4.740 0.000 0.000 0.283 149 N C -0.581 174.732 175.510 -0.327 0.000 1.119 149 N CA -0.378 52.590 53.050 -0.136 0.000 0.983 149 N CB 0.838 39.252 38.487 -0.122 0.000 1.139 149 N HN 0.419 nan 8.380 nan 0.000 0.465 150 D N 2.357 122.533 120.400 -0.374 0.000 2.494 150 D HA 0.084 4.724 4.640 0.000 0.000 0.217 150 D C 0.040 176.139 176.300 -0.335 0.000 1.153 150 D CA -0.232 53.380 54.000 -0.648 0.000 0.954 150 D CB 0.107 40.685 40.800 -0.369 0.000 1.034 150 D HN 0.534 nan 8.370 nan 0.000 0.518 151 D N 2.406 122.602 120.400 -0.339 0.000 2.244 151 D HA -0.241 4.399 4.640 0.000 0.000 0.197 151 D C 1.674 177.823 176.300 -0.253 0.000 1.006 151 D CA 0.918 54.788 54.000 -0.217 0.000 0.888 151 D CB 0.246 40.947 40.800 -0.164 0.000 0.912 151 D HN 0.515 nan 8.370 nan 0.000 0.452 152 R N -0.637 119.650 120.500 -0.354 0.000 2.105 152 R HA -0.117 4.223 4.340 0.000 0.000 0.239 152 R C 2.074 177.988 176.300 -0.644 0.000 1.135 152 R CA 1.082 56.868 56.100 -0.523 0.000 0.967 152 R CB -0.190 29.670 30.300 -0.733 0.000 0.861 152 R HN 0.251 nan 8.270 nan 0.000 0.442 153 F N -1.227 118.579 119.950 -0.240 0.000 2.500 153 F HA 0.309 4.836 4.527 0.000 0.000 0.285 153 F C 1.355 176.870 175.800 -0.476 0.000 1.088 153 F CA 0.482 58.313 58.000 -0.282 0.000 1.432 153 F CB 0.317 39.181 39.000 -0.227 0.000 1.131 153 F HN 0.026 nan 8.300 nan 0.000 0.582 154 G N -0.853 107.699 108.800 -0.413 0.000 2.682 154 G HA2 0.480 4.440 3.960 0.000 0.000 0.303 154 G HA3 0.480 4.440 3.960 0.000 0.000 0.303 154 G C -1.414 173.345 174.900 -0.236 0.000 1.341 154 G CA -0.709 43.947 45.100 -0.740 0.000 0.784 154 G HN -0.060 nan 8.290 nan 0.000 0.497 155 E N -0.849 119.280 120.200 -0.119 0.000 2.254 155 E HA 0.362 4.712 4.350 0.000 0.000 0.261 155 E C 1.151 177.816 176.600 0.108 0.000 1.051 155 E CA -0.844 55.573 56.400 0.028 0.000 0.902 155 E CB 2.128 31.865 29.700 0.062 0.000 1.168 155 E HN 0.436 nan 8.360 nan 0.000 0.423 156 R N 0.698 121.165 120.500 -0.054 0.000 2.083 156 R HA -0.079 4.261 4.340 0.000 0.000 0.237 156 R C -0.198 175.911 176.300 -0.319 0.000 1.137 156 R CA 1.670 57.579 56.100 -0.318 0.000 0.951 156 R CB -0.083 29.841 30.300 -0.627 0.000 0.851 156 R HN 0.322 nan 8.270 nan 0.000 0.434 157 F N 0.213 120.303 119.950 0.233 0.000 2.495 157 F HA 0.423 4.951 4.527 0.000 0.000 0.327 157 F C -0.636 175.382 175.800 0.363 0.000 1.103 157 F CA -1.305 56.837 58.000 0.238 0.000 0.949 157 F CB 1.694 40.750 39.000 0.093 0.000 1.142 157 F HN -0.005 nan 8.300 nan 0.000 0.457 158 F N -0.736 119.360 119.950 0.244 0.000 2.619 158 F HA 0.679 5.206 4.527 0.000 0.000 0.308 158 F C -0.538 175.328 175.800 0.109 0.000 1.097 158 F CA -1.258 56.834 58.000 0.153 0.000 0.953 158 F CB 1.426 40.516 39.000 0.149 0.000 1.287 158 F HN 0.352 nan 8.300 nan 0.000 0.446 159 S N 2.122 117.910 115.700 0.147 0.000 2.545 159 S HA 0.446 4.916 4.470 0.000 0.000 0.275 159 S C 0.229 174.853 174.600 0.041 0.000 1.299 159 S CA -0.692 57.525 58.200 0.028 0.000 1.048 159 S CB 0.713 63.938 63.200 0.042 0.000 0.938 159 S HN 0.789 nan 8.310 nan 0.000 0.496 160 L N 3.565 124.768 121.223 -0.033 0.000 2.653 160 L HA 0.325 4.666 4.340 0.000 0.000 0.231 160 L C 1.070 177.939 176.870 -0.002 0.000 1.153 160 L CA -0.356 54.479 54.840 -0.007 0.000 0.933 160 L CB -0.455 41.571 42.059 -0.055 0.000 1.175 160 L HN 0.723 nan 8.230 nan 0.000 0.473 161 A N 0.442 123.264 122.820 0.004 0.000 2.520 161 A HA 0.067 4.387 4.320 0.000 0.000 0.245 161 A C 1.013 178.611 177.584 0.023 0.000 1.072 161 A CA 0.230 52.272 52.037 0.008 0.000 0.761 161 A CB -0.123 18.881 19.000 0.006 0.000 1.004 161 A HN 0.575 nan 8.150 nan 0.000 0.499 162 N N 0.188 118.908 118.700 0.034 0.000 2.735 162 N HA -0.231 4.509 4.740 0.000 0.000 0.248 162 N C 0.884 176.416 175.510 0.037 0.000 1.083 162 N CA 1.624 54.701 53.050 0.045 0.000 0.703 162 N CB -1.215 37.287 38.487 0.025 0.000 1.005 162 N HN 1.015 nan 8.380 nan 0.000 0.550 163 A N -0.729 122.108 122.820 0.028 0.000 1.883 163 A HA -0.094 4.226 4.320 0.000 0.000 0.217 163 A C 0.577 178.011 177.584 -0.251 0.000 1.186 163 A CA 1.427 53.398 52.037 -0.109 0.000 0.624 163 A CB -0.385 18.518 19.000 -0.161 0.000 0.822 163 A HN 0.447 nan 8.150 nan 0.000 0.444 164 Y N 1.110 121.423 120.300 0.022 0.000 2.691 164 Y HA 0.340 4.890 4.550 0.000 0.000 0.338 164 Y C 0.056 175.966 175.900 0.017 0.000 1.148 164 Y CA -1.639 56.466 58.100 0.008 0.000 1.430 164 Y CB -0.552 37.907 38.460 -0.002 0.000 1.303 164 Y HN 0.253 nan 8.280 nan 0.000 0.499 165 D N 2.075 122.533 120.400 0.097 0.000 3.264 165 D HA -0.136 4.504 4.640 0.000 0.000 0.213 165 D C 1.143 177.500 176.300 0.095 0.000 1.112 165 D CA 0.775 54.830 54.000 0.093 0.000 0.777 165 D CB 0.843 41.736 40.800 0.155 0.000 1.156 165 D HN 0.666 nan 8.370 nan 0.000 0.556 166 A N 4.124 126.976 122.820 0.054 0.000 1.969 166 A HA -0.170 4.150 4.320 0.000 0.000 0.218 166 A C 1.986 179.590 177.584 0.034 0.000 1.169 166 A CA 1.559 53.623 52.037 0.045 0.000 0.635 166 A CB -0.330 18.686 19.000 0.026 0.000 0.810 166 A HN 0.771 nan 8.150 nan 0.000 0.445 167 E N -1.240 118.953 120.200 -0.013 0.000 2.046 167 E HA -0.179 4.171 4.350 0.000 0.000 0.190 167 E C 1.717 178.343 176.600 0.044 0.000 0.982 167 E CA 1.053 57.427 56.400 -0.044 0.000 0.800 167 E CB -0.271 29.330 29.700 -0.164 0.000 0.756 167 E HN 0.776 nan 8.360 nan 0.000 0.449 168 Y N 0.281 120.640 120.300 0.097 0.000 2.274 168 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 168 Y C 2.614 178.585 175.900 0.118 0.000 1.145 168 Y CA 0.768 58.976 58.100 0.181 0.000 1.203 168 Y CB 0.102 38.656 38.460 0.158 0.000 0.984 168 Y HN -0.003 nan 8.280 nan 0.000 0.533 169 R N -0.197 120.419 120.500 0.193 0.000 2.096 169 R HA -0.180 4.160 4.340 0.000 0.000 0.235 169 R C 2.473 178.834 176.300 0.101 0.000 1.127 169 R CA 0.979 57.134 56.100 0.092 0.000 0.968 169 R CB -0.430 29.906 30.300 0.060 0.000 0.861 169 R HN 0.306 nan 8.270 nan 0.000 0.440 170 A N 0.794 123.680 122.820 0.109 0.000 1.933 170 A HA -0.147 4.173 4.320 0.000 0.000 0.218 170 A C 1.996 179.654 177.584 0.123 0.000 1.175 170 A CA 1.117 53.207 52.037 0.088 0.000 0.628 170 A CB -0.314 18.724 19.000 0.064 0.000 0.814 170 A HN 0.130 nan 8.150 nan 0.000 0.444 171 L N -1.109 120.239 121.223 0.208 0.000 2.141 171 L HA -0.086 4.255 4.340 0.000 0.000 0.209 171 L C 2.277 179.311 176.870 0.274 0.000 1.094 171 L CA 1.009 56.005 54.840 0.261 0.000 0.763 171 L CB -0.611 41.693 42.059 0.408 0.000 0.908 171 L HN 0.291 nan 8.230 nan 0.000 0.437 172 L N -1.052 120.321 121.223 0.250 0.000 2.046 172 L HA -0.209 4.131 4.340 0.000 0.000 0.208 172 L C 2.580 179.505 176.870 0.092 0.000 1.077 172 L CA 1.586 56.524 54.840 0.164 0.000 0.747 172 L CB -0.817 41.261 42.059 0.032 0.000 0.896 172 L HN 0.325 nan 8.230 nan 0.000 0.432 173 Q N -0.323 119.516 119.800 0.064 0.000 2.050 173 Q HA -0.219 4.122 4.340 0.000 0.000 0.202 173 Q C 2.257 178.253 176.000 -0.007 0.000 0.980 173 Q CA 1.470 57.282 55.803 0.015 0.000 0.840 173 Q CB -0.303 28.446 28.738 0.018 0.000 0.898 173 Q HN 0.504 nan 8.270 nan 0.000 0.424 174 K N 0.054 120.471 120.400 0.028 0.000 2.001 174 K HA -0.136 4.184 4.320 0.000 0.000 0.214 174 K C 2.206 178.799 176.600 -0.011 0.000 1.050 174 K CA 1.648 57.943 56.287 0.013 0.000 0.934 174 K CB -0.404 32.121 32.500 0.042 0.000 0.718 174 K HN 0.007 nan 8.250 nan 0.000 0.443 175 V N 1.442 121.378 119.914 0.036 0.000 2.370 175 V HA -0.326 3.794 4.120 0.000 0.000 0.252 175 V C 2.371 178.383 176.094 -0.137 0.000 1.068 175 V CA 2.159 64.474 62.300 0.025 0.000 1.061 175 V CB -0.846 31.067 31.823 0.149 0.000 0.656 175 V HN 0.428 nan 8.190 nan 0.000 0.455 176 A N -0.646 122.032 122.820 -0.237 0.000 1.898 176 A HA -0.189 4.131 4.320 0.000 0.000 0.216 176 A C 2.308 179.586 177.584 -0.510 0.000 1.181 176 A CA 1.763 53.415 52.037 -0.641 0.000 0.620 176 A CB -0.370 18.346 19.000 -0.474 0.000 0.819 176 A HN 0.545 nan 8.150 nan 0.000 0.442 177 K N -0.221 120.033 120.400 -0.242 0.000 2.002 177 K HA -0.162 4.158 4.320 0.000 0.000 0.209 177 K C 1.942 178.460 176.600 -0.136 0.000 1.048 177 K CA 1.673 57.867 56.287 -0.154 0.000 0.930 177 K CB -0.250 32.203 32.500 -0.079 0.000 0.714 177 K HN 0.573 nan 8.250 nan 0.000 0.438 178 E N 0.615 120.751 120.200 -0.106 0.000 2.219 178 E HA -0.197 4.154 4.350 0.000 0.000 0.198 178 E C 1.250 177.814 176.600 -0.060 0.000 0.998 178 E CA 1.056 57.420 56.400 -0.060 0.000 0.818 178 E CB 0.097 29.780 29.700 -0.028 0.000 0.741 178 E HN 0.328 nan 8.360 nan 0.000 0.477 179 E N -0.600 119.522 120.200 -0.130 0.000 2.481 179 E HA 0.104 4.455 4.350 0.000 0.000 0.198 179 E C 0.466 177.066 176.600 -0.000 0.000 1.027 179 E CA 0.325 56.698 56.400 -0.045 0.000 0.900 179 E CB 1.044 30.758 29.700 0.024 0.000 0.993 179 E HN 0.257 nan 8.360 nan 0.000 0.482 180 G N 2.699 111.450 108.800 -0.082 0.000 2.385 180 G HA2 -0.240 3.720 3.960 0.000 0.000 0.294 180 G HA3 -0.240 3.720 3.960 0.000 0.000 0.294 180 G C -0.338 174.633 174.900 0.118 0.000 1.070 180 G CA 0.663 45.766 45.100 0.004 0.000 1.172 180 G HN 0.278 nan 8.290 nan 0.000 0.516 181 F N -1.570 118.390 119.950 0.016 0.000 2.690 181 F HA 0.732 5.259 4.527 0.000 0.000 0.311 181 F C -3.042 172.760 175.800 0.004 0.000 1.111 181 F CA -3.275 54.730 58.000 0.009 0.000 1.003 181 F CB 0.376 39.380 39.000 0.008 0.000 1.283 181 F HN 0.064 nan 8.300 nan 0.000 0.442 182 P HA 0.449 nan 4.420 nan 0.000 0.275 182 P C -1.152 176.304 177.300 0.260 0.000 1.227 182 P CA -0.231 62.974 63.100 0.174 0.000 0.781 182 P CB 1.383 33.151 31.700 0.114 0.000 0.906 183 L N 2.563 123.859 121.223 0.121 0.000 2.470 183 L HA 0.302 4.643 4.340 0.000 0.000 0.253 183 L C 0.017 176.916 176.870 0.048 0.000 1.163 183 L CA -0.270 54.637 54.840 0.111 0.000 0.932 183 L CB 0.325 42.439 42.059 0.092 0.000 1.213 183 L HN 0.371 nan 8.230 nan 0.000 0.485 184 T N 1.338 115.918 114.554 0.043 0.000 2.926 184 T HA 0.302 4.653 4.350 0.000 0.000 0.307 184 T C 0.053 174.759 174.700 0.010 0.000 1.059 184 T CA -0.084 62.029 62.100 0.022 0.000 1.122 184 T CB 0.426 69.306 68.868 0.021 0.000 0.972 184 T HN 0.630 nan 8.240 nan 0.000 0.545 185 E N 1.794 121.995 120.200 0.001 0.000 2.179 185 E HA 0.607 4.957 4.350 0.000 0.000 0.275 185 E C 0.000 176.590 176.600 -0.017 0.000 0.945 185 E CA -1.095 55.298 56.400 -0.012 0.000 0.792 185 E CB 1.855 31.547 29.700 -0.014 0.000 1.125 185 E HN 0.881 nan 8.360 nan 0.000 0.397 186 G N 0.700 109.484 108.800 -0.026 0.000 2.690 186 G HA2 0.421 4.382 3.960 0.000 0.000 0.291 186 G HA3 0.421 4.382 3.960 0.000 0.000 0.291 186 G C -1.054 173.823 174.900 -0.037 0.000 1.403 186 G CA -0.590 44.498 45.100 -0.021 0.000 0.864 186 G HN 0.312 nan 8.290 nan 0.000 0.480 187 V N 0.963 120.863 119.914 -0.024 0.000 2.488 187 V HA 0.356 4.476 4.120 0.000 0.000 0.277 187 V C -0.379 175.743 176.094 0.047 0.000 1.046 187 V CA -0.300 61.990 62.300 -0.017 0.000 0.986 187 V CB 0.828 32.642 31.823 -0.015 0.000 0.989 187 V HN 0.561 nan 8.190 nan 0.000 0.475 188 F N 6.669 126.583 119.950 -0.060 0.000 2.410 188 F HA 0.649 5.176 4.527 0.000 0.000 0.349 188 F C -0.028 175.815 175.800 0.072 0.000 1.117 188 F CA -0.548 57.456 58.000 0.007 0.000 1.104 188 F CB 1.507 40.508 39.000 0.002 0.000 1.122 188 F HN 0.395 nan 8.300 nan 0.000 0.483 189 V N 5.090 124.663 119.914 -0.569 0.000 2.459 189 V HA 0.687 4.807 4.120 0.000 0.000 0.295 189 V C -0.646 175.098 176.094 -0.584 0.000 1.029 189 V CA -0.208 61.904 62.300 -0.313 0.000 0.874 189 V CB 1.317 33.046 31.823 -0.157 0.000 0.985 189 V HN 0.916 nan 8.190 nan 0.000 0.438 190 S N 5.556 121.182 115.700 -0.124 0.000 2.554 190 S HA 0.655 5.125 4.470 0.000 0.000 0.278 190 S C -0.834 173.832 174.600 0.111 0.000 1.242 190 S CA -0.476 57.761 58.200 0.061 0.000 1.051 190 S CB 1.208 64.548 63.200 0.234 0.000 0.986 190 S HN 1.085 nan 8.310 nan 0.000 0.502 191 Y N 3.416 123.724 120.300 0.015 0.000 2.429 191 Y HA 0.473 5.024 4.550 0.000 0.000 0.342 191 Y C -2.084 173.870 175.900 0.090 0.000 1.004 191 Y CA -2.321 55.797 58.100 0.029 0.000 1.075 191 Y CB 1.999 40.482 38.460 0.039 0.000 1.214 191 Y HN 0.466 nan 8.280 nan 0.000 0.455 192 P HA 0.063 nan 4.420 nan 0.000 0.216 192 P C 0.435 177.797 177.300 0.103 0.000 1.153 192 P CA 1.985 65.030 63.100 -0.092 0.000 0.844 192 P CB 0.360 31.968 31.700 -0.154 0.000 0.787 193 G N 0.873 109.558 108.800 -0.192 0.000 2.642 193 G HA2 -0.183 3.777 3.960 0.000 0.000 0.231 193 G HA3 -0.183 3.777 3.960 0.000 0.000 0.231 193 G C -1.896 172.975 174.900 -0.048 0.000 1.338 193 G CA 0.210 45.292 45.100 -0.030 0.000 0.883 193 G HN 0.186 nan 8.290 nan 0.000 0.570 194 P HA 0.059 nan 4.420 nan 0.000 0.241 194 P C 0.554 177.583 177.300 -0.451 0.000 1.191 194 P CA 0.731 63.541 63.100 -0.482 0.000 0.771 194 P CB -0.312 31.044 31.700 -0.574 0.000 0.929 195 N N 0.288 118.858 118.700 -0.218 0.000 2.467 195 N HA 0.049 4.789 4.740 0.000 0.000 0.262 195 N C -0.362 175.100 175.510 -0.081 0.000 1.234 195 N CA -0.296 52.669 53.050 -0.141 0.000 0.952 195 N CB 0.545 39.042 38.487 0.017 0.000 1.158 195 N HN -0.186 nan 8.380 nan 0.000 0.463 196 F N 0.189 120.198 119.950 0.098 0.000 2.375 196 F HA 0.182 4.710 4.527 0.000 0.000 0.313 196 F C 0.996 176.809 175.800 0.023 0.000 1.176 196 F CA -0.406 57.639 58.000 0.075 0.000 1.142 196 F CB 0.325 39.332 39.000 0.011 0.000 1.275 196 F HN 0.413 nan 8.300 nan 0.000 0.544 197 E N -0.486 119.699 120.200 -0.026 0.000 2.408 197 E HA 0.222 4.573 4.350 0.000 0.000 0.259 197 E C -0.051 176.485 176.600 -0.107 0.000 1.110 197 E CA -0.295 55.866 56.400 -0.398 0.000 0.929 197 E CB 0.096 29.428 29.700 -0.612 0.000 0.971 197 E HN 0.527 nan 8.360 nan 0.000 0.438 198 T N -1.684 112.818 114.554 -0.086 0.000 2.913 198 T HA 0.489 4.839 4.350 0.000 0.000 0.287 198 T C 1.164 175.834 174.700 -0.050 0.000 1.008 198 T CA -0.354 61.731 62.100 -0.024 0.000 1.067 198 T CB 1.533 70.409 68.868 0.013 0.000 0.996 198 T HN 0.418 nan 8.240 nan 0.000 0.513 199 A N 2.585 125.386 122.820 -0.032 0.000 1.903 199 A HA 0.010 4.330 4.320 0.000 0.000 0.219 199 A C 2.687 180.249 177.584 -0.036 0.000 1.191 199 A CA 2.359 54.373 52.037 -0.038 0.000 0.638 199 A CB -1.634 17.351 19.000 -0.026 0.000 0.823 199 A HN 1.389 nan 8.150 nan 0.000 0.451 200 A N -0.435 122.372 122.820 -0.022 0.000 1.917 200 A HA -0.249 4.072 4.320 0.000 0.000 0.219 200 A C 1.931 179.503 177.584 -0.021 0.000 1.182 200 A CA 1.944 53.972 52.037 -0.014 0.000 0.633 200 A CB -0.627 18.373 19.000 -0.000 0.000 0.819 200 A HN 0.684 nan 8.150 nan 0.000 0.448 201 E N -0.598 119.584 120.200 -0.031 0.000 2.106 201 E HA -0.124 4.226 4.350 0.000 0.000 0.192 201 E C 1.883 178.438 176.600 -0.074 0.000 0.984 201 E CA 0.884 57.259 56.400 -0.042 0.000 0.806 201 E CB -0.181 29.483 29.700 -0.059 0.000 0.750 201 E HN 0.527 nan 8.360 nan 0.000 0.458 202 I N 1.048 121.560 120.570 -0.097 0.000 2.163 202 I HA -0.256 3.914 4.170 0.000 0.000 0.243 202 I C 2.326 178.406 176.117 -0.061 0.000 1.085 202 I CA 1.434 62.676 61.300 -0.095 0.000 1.347 202 I CB -0.869 37.076 38.000 -0.092 0.000 1.044 202 I HN 0.090 nan 8.210 nan 0.000 0.408 203 R N -0.113 120.360 120.500 -0.045 0.000 2.105 203 R HA -0.190 4.151 4.340 0.000 0.000 0.239 203 R C 2.280 178.564 176.300 -0.027 0.000 1.135 203 R CA 1.364 57.445 56.100 -0.032 0.000 0.967 203 R CB -0.316 29.970 30.300 -0.024 0.000 0.861 203 R HN 0.319 nan 8.270 nan 0.000 0.442 204 M N 0.192 119.777 119.600 -0.025 0.000 2.213 204 M HA -0.173 4.307 4.480 0.000 0.000 0.263 204 M C 1.713 178.001 176.300 -0.020 0.000 1.062 204 M CA 1.754 57.045 55.300 -0.015 0.000 1.105 204 M CB -0.089 32.508 32.600 -0.004 0.000 1.385 204 M HN 0.203 nan 8.290 nan 0.000 0.417 205 M N -0.385 119.194 119.600 -0.035 0.000 2.254 205 M HA -0.185 4.295 4.480 0.000 0.000 0.265 205 M C 2.010 178.287 176.300 -0.039 0.000 1.066 205 M CA 1.417 56.692 55.300 -0.042 0.000 1.123 205 M CB -0.460 32.098 32.600 -0.071 0.000 1.388 205 M HN 0.361 nan 8.290 nan 0.000 0.425 206 Q N 0.593 120.371 119.800 -0.037 0.000 2.079 206 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 206 Q C 2.047 178.034 176.000 -0.022 0.000 0.974 206 Q CA 1.234 57.019 55.803 -0.031 0.000 0.840 206 Q CB -0.117 28.604 28.738 -0.029 0.000 0.898 206 Q HN 0.555 nan 8.270 nan 0.000 0.430 207 I N 0.183 120.741 120.570 -0.019 0.000 2.226 207 I HA -0.246 3.924 4.170 0.000 0.000 0.245 207 I C 1.916 178.026 176.117 -0.012 0.000 1.100 207 I CA 0.744 62.035 61.300 -0.014 0.000 1.374 207 I CB -0.182 37.812 38.000 -0.011 0.000 1.057 207 I HN 0.182 nan 8.210 nan 0.000 0.413 208 I N 0.893 121.456 120.570 -0.012 0.000 2.756 208 I HA -0.111 4.059 4.170 0.000 0.000 0.262 208 I C 1.520 177.630 176.117 -0.011 0.000 1.225 208 I CA 1.019 62.314 61.300 -0.009 0.000 1.472 208 I CB -0.731 37.266 38.000 -0.006 0.000 1.094 208 I HN 0.423 nan 8.210 nan 0.000 0.454 209 G N -0.270 108.521 108.800 -0.016 0.000 2.173 209 G HA2 -0.092 3.868 3.960 0.000 0.000 0.174 209 G HA3 -0.092 3.868 3.960 0.000 0.000 0.174 209 G C 0.524 175.412 174.900 -0.020 0.000 1.025 209 G CA -0.235 44.855 45.100 -0.016 0.000 0.706 209 G HN 0.733 nan 8.290 nan 0.000 0.499 210 G N -1.096 107.686 108.800 -0.029 0.000 2.437 210 G HA2 0.583 4.543 3.960 0.000 0.000 0.319 210 G HA3 0.583 4.543 3.960 0.000 0.000 0.319 210 G C 0.213 175.089 174.900 -0.040 0.000 1.158 210 G CA 0.149 45.225 45.100 -0.041 0.000 0.899 210 G HN 0.044 nan 8.290 nan 0.000 0.502 211 D N -0.874 119.504 120.400 -0.037 0.000 2.469 211 D HA 0.112 4.752 4.640 0.000 0.000 0.240 211 D C 0.347 176.633 176.300 -0.023 0.000 1.087 211 D CA 0.602 54.588 54.000 -0.024 0.000 0.876 211 D CB 1.477 42.271 40.800 -0.009 0.000 1.160 211 D HN 0.150 nan 8.370 nan 0.000 0.497 212 V N 1.264 121.154 119.914 -0.040 0.000 2.841 212 V HA 0.427 4.548 4.120 0.000 0.000 0.310 212 V C -0.694 175.255 176.094 -0.241 0.000 1.090 212 V CA -0.994 61.285 62.300 -0.036 0.000 0.930 212 V CB 3.106 35.001 31.823 0.121 0.000 1.014 212 V HN -0.146 nan 8.190 nan 0.000 0.425 213 V N 3.042 122.827 119.914 -0.216 0.000 2.604 213 V HA 1.042 5.163 4.120 0.000 0.000 0.305 213 V C 0.080 176.067 176.094 -0.178 0.000 1.043 213 V CA 0.639 62.723 62.300 -0.361 0.000 0.888 213 V CB 1.505 33.214 31.823 -0.189 0.000 0.995 213 V HN 1.178 nan 8.190 nan 0.000 0.429 214 G N 4.418 113.073 108.800 -0.242 0.000 2.687 214 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 214 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 214 G C -0.526 174.642 174.900 0.447 0.000 1.420 214 G CA -0.655 44.661 45.100 0.360 0.000 0.796 214 G HN 0.675 nan 8.290 nan 0.000 0.485 215 M N 0.998 120.901 119.600 0.505 0.000 2.475 215 M HA 0.242 4.722 4.480 0.000 0.000 0.283 215 M C 0.867 177.432 176.300 0.442 0.000 1.165 215 M CA -0.056 55.532 55.300 0.480 0.000 0.976 215 M CB 0.323 33.240 32.600 0.527 0.000 1.428 215 M HN 0.596 nan 8.290 nan 0.000 0.495 216 S N -2.196 113.745 115.700 0.402 0.000 4.205 216 S HA 0.630 5.100 4.470 0.000 0.000 0.268 216 S C 0.972 175.575 174.600 0.006 0.000 1.082 216 S CA -0.133 58.150 58.200 0.138 0.000 1.431 216 S CB 1.395 64.591 63.200 -0.007 0.000 1.370 216 S HN 0.009 nan 8.310 nan 0.000 0.740 217 V N -0.143 119.682 119.914 -0.149 0.000 0.620 217 V HA -0.378 3.743 4.120 0.000 0.000 0.092 217 V C 2.066 178.053 176.094 -0.178 0.000 1.598 217 V CA 2.099 64.240 62.300 -0.265 0.000 3.316 217 V CB -2.488 28.883 31.823 -0.753 0.000 0.589 217 V HN 0.789 nan 8.190 nan 0.000 0.601 218 V N 1.453 121.264 119.914 -0.171 0.000 2.236 218 V HA -0.303 3.817 4.120 0.000 0.000 0.255 218 V C 0.335 176.343 176.094 -0.144 0.000 1.068 218 V CA 3.484 65.641 62.300 -0.238 0.000 1.044 218 V CB -2.012 29.686 31.823 -0.208 0.000 0.653 218 V HN 0.567 nan 8.190 nan 0.000 0.448 219 P HA -0.159 nan 4.420 nan 0.000 0.214 219 P C 1.589 178.842 177.300 -0.078 0.000 1.163 219 P CA 1.692 64.747 63.100 -0.074 0.000 0.889 219 P CB -0.053 31.606 31.700 -0.067 0.000 0.790 220 E N -0.665 119.480 120.200 -0.093 0.000 2.023 220 E HA -0.146 4.204 4.350 0.000 0.000 0.196 220 E C 2.072 178.634 176.600 -0.064 0.000 1.003 220 E CA 1.207 57.556 56.400 -0.086 0.000 0.809 220 E CB -1.527 28.131 29.700 -0.070 0.000 0.755 220 E HN -0.028 nan 8.360 nan 0.000 0.449 221 V N 1.179 121.051 119.914 -0.069 0.000 2.252 221 V HA -0.289 3.832 4.120 0.000 0.000 0.249 221 V C 2.250 178.345 176.094 0.002 0.000 1.056 221 V CA 1.943 64.197 62.300 -0.077 0.000 1.022 221 V CB -0.546 31.207 31.823 -0.117 0.000 0.641 221 V HN 0.273 nan 8.190 nan 0.000 0.445 222 I N -0.125 120.482 120.570 0.061 0.000 2.286 222 I HA -0.218 3.953 4.170 0.000 0.000 0.248 222 I C 2.523 178.747 176.117 0.179 0.000 1.115 222 I CA 1.542 62.963 61.300 0.200 0.000 1.392 222 I CB -0.441 37.675 38.000 0.194 0.000 1.065 222 I HN 0.261 nan 8.210 nan 0.000 0.418 223 S N 0.741 116.463 115.700 0.037 0.000 2.368 223 S HA -0.117 4.353 4.470 0.000 0.000 0.224 223 S C 2.294 176.864 174.600 -0.051 0.000 1.029 223 S CA 1.235 59.413 58.200 -0.037 0.000 0.988 223 S CB -0.296 62.840 63.200 -0.106 0.000 0.838 223 S HN 0.541 nan 8.310 nan 0.000 0.462 224 A N 2.481 125.279 122.820 -0.037 0.000 1.858 224 A HA -0.134 4.187 4.320 0.000 0.000 0.216 224 A C 2.150 179.711 177.584 -0.038 0.000 1.190 224 A CA 1.225 53.239 52.037 -0.039 0.000 0.617 224 A CB -0.449 18.532 19.000 -0.032 0.000 0.827 224 A HN 0.250 nan 8.150 nan 0.000 0.443 225 R N -0.585 119.925 120.500 0.016 0.000 2.096 225 R HA -0.144 4.196 4.340 0.000 0.000 0.235 225 R C 2.123 178.384 176.300 -0.065 0.000 1.127 225 R CA 1.568 57.707 56.100 0.065 0.000 0.968 225 R CB -1.395 29.044 30.300 0.232 0.000 0.861 225 R HN 0.884 nan 8.270 nan 0.000 0.440 226 H N 0.574 119.380 119.070 -0.440 0.000 2.352 226 H HA -0.123 4.434 4.556 0.000 0.000 0.299 226 H C 1.213 176.264 175.328 -0.461 0.000 1.097 226 H CA 1.952 57.389 56.048 -1.018 0.000 1.311 226 H CB 0.194 29.271 29.762 -1.141 0.000 1.377 226 H HN 0.345 nan 8.280 nan 0.000 0.504 227 C N 0.927 119.972 119.300 -0.425 0.000 2.559 227 C HA 0.224 4.684 4.460 0.000 0.000 0.300 227 C C 0.319 175.210 174.990 -0.165 0.000 1.288 227 C CA 0.067 58.899 59.018 -0.310 0.000 1.699 227 C CB -1.655 26.013 27.740 -0.120 0.000 1.819 227 C HN 0.652 nan 8.230 nan 0.000 0.600 228 D N 0.190 120.497 120.400 -0.154 0.000 2.956 228 D HA -0.194 4.446 4.640 0.000 0.000 0.240 228 D C -0.567 175.715 176.300 -0.031 0.000 1.141 228 D CA 0.637 54.594 54.000 -0.072 0.000 0.820 228 D CB -1.065 39.693 40.800 -0.070 0.000 0.988 228 D HN 0.774 nan 8.370 nan 0.000 0.417 229 L N 1.993 123.204 121.223 -0.021 0.000 2.372 229 L HA 0.364 4.704 4.340 0.000 0.000 0.273 229 L C 0.224 177.098 176.870 0.006 0.000 0.989 229 L CA -0.980 53.863 54.840 0.004 0.000 0.841 229 L CB 0.829 42.895 42.059 0.012 0.000 1.225 229 L HN 0.026 nan 8.230 nan 0.000 0.414 230 K N 2.917 123.339 120.400 0.037 0.000 2.527 230 K HA 0.184 4.505 4.320 0.000 0.000 0.278 230 K C -0.724 175.886 176.600 0.016 0.000 0.981 230 K CA 0.013 56.338 56.287 0.062 0.000 1.009 230 K CB 1.175 33.785 32.500 0.183 0.000 0.895 230 K HN 0.340 nan 8.250 nan 0.000 0.493 231 V N 3.141 123.039 119.914 -0.027 0.000 2.715 231 V HA 0.415 4.536 4.120 0.000 0.000 0.310 231 V C -0.521 175.501 176.094 -0.120 0.000 1.054 231 V CA -0.842 61.384 62.300 -0.123 0.000 0.928 231 V CB 2.136 33.810 31.823 -0.249 0.000 1.007 231 V HN 0.438 nan 8.190 nan 0.000 0.437 232 V N 2.965 122.741 119.914 -0.231 0.000 2.668 232 V HA 0.867 4.987 4.120 0.000 0.000 0.304 232 V C -0.294 175.549 176.094 -0.417 0.000 1.071 232 V CA -0.264 61.822 62.300 -0.357 0.000 0.894 232 V CB 1.866 33.268 31.823 -0.701 0.000 1.008 232 V HN 1.069 nan 8.190 nan 0.000 0.425 233 A N 4.639 127.342 122.820 -0.194 0.000 2.414 233 A HA 0.958 5.278 4.320 0.000 0.000 0.306 233 A C -1.471 176.062 177.584 -0.085 0.000 1.054 233 A CA -0.592 51.382 52.037 -0.104 0.000 0.724 233 A CB 2.192 21.258 19.000 0.110 0.000 1.267 233 A HN 0.739 nan 8.150 nan 0.000 0.418 234 V N 1.618 121.563 119.914 0.052 0.000 2.569 234 V HA 0.504 4.624 4.120 0.000 0.000 0.301 234 V C 0.006 176.227 176.094 0.212 0.000 1.044 234 V CA -0.471 61.890 62.300 0.102 0.000 0.874 234 V CB 1.909 33.826 31.823 0.156 0.000 1.002 234 V HN 0.910 nan 8.190 nan 0.000 0.424 235 S N 2.949 118.716 115.700 0.112 0.000 2.578 235 S HA 0.776 5.246 4.470 0.000 0.000 0.283 235 S C 0.154 174.832 174.600 0.130 0.000 1.195 235 S CA -0.370 57.939 58.200 0.181 0.000 1.050 235 S CB 1.706 65.024 63.200 0.196 0.000 1.012 235 S HN 1.041 nan 8.310 nan 0.000 0.511 236 A N 3.551 126.510 122.820 0.232 0.000 2.273 236 A HA 0.514 4.834 4.320 0.000 0.000 0.320 236 A C -0.003 177.666 177.584 0.142 0.000 1.358 236 A CA -0.644 51.497 52.037 0.173 0.000 0.910 236 A CB -0.088 19.115 19.000 0.337 0.000 1.159 236 A HN 0.703 nan 8.150 nan 0.000 0.526 237 I N 3.123 123.743 120.570 0.083 0.000 2.683 237 I HA 0.028 4.198 4.170 0.000 0.000 0.286 237 I C 1.487 177.646 176.117 0.070 0.000 1.175 237 I CA 0.990 62.336 61.300 0.078 0.000 1.429 237 I CB 0.483 38.508 38.000 0.043 0.000 1.371 237 I HN 0.766 nan 8.210 nan 0.000 0.569 238 T N 1.939 116.538 114.554 0.076 0.000 3.043 238 T HA 0.216 4.566 4.350 0.000 0.000 0.272 238 T C 0.200 174.914 174.700 0.024 0.000 0.990 238 T CA -0.410 61.725 62.100 0.059 0.000 0.897 238 T CB 0.003 68.924 68.868 0.087 0.000 1.111 238 T HN 0.781 nan 8.240 nan 0.000 0.529 239 N N -0.186 118.522 118.700 0.014 0.000 4.397 239 N HA 0.085 4.825 4.740 0.000 0.000 0.215 239 N C -1.536 173.963 175.510 -0.018 0.000 1.272 239 N CA -0.738 52.303 53.050 -0.016 0.000 0.813 239 N CB 0.270 38.729 38.487 -0.047 0.000 1.493 239 N HN -0.074 nan 8.380 nan 0.000 0.466 240 M N 1.015 120.595 119.600 -0.033 0.000 2.255 240 M HA 0.506 4.987 4.480 0.000 0.000 0.336 240 M C 1.103 177.373 176.300 -0.051 0.000 1.135 240 M CA -0.306 54.974 55.300 -0.033 0.000 1.145 240 M CB 0.578 33.158 32.600 -0.034 0.000 1.473 240 M HN 0.793 nan 8.290 nan 0.000 0.462 241 A N 1.626 124.417 122.820 -0.048 0.000 2.429 241 A HA 0.117 4.437 4.320 0.000 0.000 0.242 241 A C 0.236 177.775 177.584 -0.076 0.000 1.088 241 A CA -0.234 51.764 52.037 -0.065 0.000 0.784 241 A CB -0.112 18.847 19.000 -0.067 0.000 1.038 241 A HN 0.772 nan 8.150 nan 0.000 0.501 242 E N -0.028 120.119 120.200 -0.089 0.000 2.558 242 E HA 0.334 4.684 4.350 0.000 0.000 0.255 242 E C 1.165 177.728 176.600 -0.062 0.000 0.968 242 E CA 1.700 58.051 56.400 -0.082 0.000 0.939 242 E CB -0.320 29.336 29.700 -0.074 0.000 0.921 242 E HN 1.693 nan 8.360 nan 0.000 0.477 243 G N 3.669 112.437 108.800 -0.053 0.000 2.175 243 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 243 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 243 G C 0.609 175.487 174.900 -0.036 0.000 0.982 243 G CA 0.313 45.389 45.100 -0.040 0.000 0.641 243 G HN 0.495 nan 8.290 nan 0.000 0.527 244 L N 0.896 122.095 121.223 -0.039 0.000 2.640 244 L HA 0.431 4.771 4.340 0.000 0.000 0.230 244 L C 1.362 178.214 176.870 -0.030 0.000 1.123 244 L CA 0.723 55.544 54.840 -0.033 0.000 0.900 244 L CB 0.001 42.040 42.059 -0.034 0.000 1.146 244 L HN 0.522 nan 8.230 nan 0.000 0.484 245 S N -2.059 113.621 115.700 -0.033 0.000 3.070 245 S HA 0.248 4.718 4.470 0.000 0.000 0.320 245 S C -0.345 174.237 174.600 -0.031 0.000 1.215 245 S CA -0.284 57.898 58.200 -0.030 0.000 0.956 245 S CB 1.075 64.255 63.200 -0.033 0.000 1.337 245 S HN 0.153 nan 8.310 nan 0.000 0.639 246 D N -0.222 120.161 120.400 -0.030 0.000 2.474 246 D HA 0.197 4.837 4.640 0.000 0.000 0.213 246 D C 0.169 176.449 176.300 -0.034 0.000 1.120 246 D CA 0.089 54.072 54.000 -0.028 0.000 0.836 246 D CB 0.169 40.956 40.800 -0.022 0.000 1.019 246 D HN 0.270 nan 8.370 nan 0.000 0.507 247 V N 1.550 121.439 119.914 -0.041 0.000 2.637 247 V HA 0.039 4.160 4.120 0.000 0.000 0.296 247 V C 0.606 176.660 176.094 -0.067 0.000 1.046 247 V CA -0.358 61.913 62.300 -0.050 0.000 1.066 247 V CB 1.408 33.199 31.823 -0.052 0.000 0.968 247 V HN 0.039 nan 8.190 nan 0.000 0.483 248 K N 4.528 124.889 120.400 -0.065 0.000 2.174 248 K HA 0.462 4.782 4.320 0.000 0.000 0.275 248 K C -0.842 175.683 176.600 -0.126 0.000 1.015 248 K CA -0.568 55.672 56.287 -0.078 0.000 0.933 248 K CB 0.664 33.135 32.500 -0.049 0.000 1.025 248 K HN 0.562 nan 8.250 nan 0.000 0.463 249 L N 3.647 124.751 121.223 -0.199 0.000 2.292 249 L HA 0.305 4.646 4.340 0.000 0.000 0.284 249 L C -0.113 176.582 176.870 -0.292 0.000 1.065 249 L CA -0.354 54.251 54.840 -0.391 0.000 0.806 249 L CB 1.375 42.972 42.059 -0.769 0.000 1.175 249 L HN 0.820 nan 8.230 nan 0.000 0.431 250 S N -0.592 114.996 115.700 -0.186 0.000 2.596 250 S HA 0.210 4.680 4.470 0.000 0.000 0.270 250 S C 0.341 175.081 174.600 0.234 0.000 1.155 250 S CA -0.812 57.445 58.200 0.096 0.000 0.827 250 S CB 1.472 64.711 63.200 0.065 0.000 1.130 250 S HN 0.728 nan 8.310 nan 0.000 0.467 251 H N 0.626 119.832 119.070 0.227 0.000 2.462 251 H HA 0.029 4.585 4.556 0.000 0.000 0.292 251 H C 2.013 177.410 175.328 0.116 0.000 1.049 251 H CA 1.237 57.410 56.048 0.209 0.000 1.334 251 H CB -0.141 29.718 29.762 0.161 0.000 1.404 251 H HN 0.780 nan 8.280 nan 0.000 0.544 252 A N 0.610 123.455 122.820 0.041 0.000 1.933 252 A HA -0.210 4.110 4.320 0.000 0.000 0.218 252 A C 2.288 179.844 177.584 -0.046 0.000 1.175 252 A CA 1.630 53.630 52.037 -0.062 0.000 0.628 252 A CB -0.475 18.509 19.000 -0.026 0.000 0.814 252 A HN 0.451 nan 8.150 nan 0.000 0.444 253 Q N -0.564 119.232 119.800 -0.006 0.000 2.079 253 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 253 Q C 2.073 178.074 176.000 0.002 0.000 0.974 253 Q CA 2.261 58.055 55.803 -0.015 0.000 0.840 253 Q CB -0.531 28.185 28.738 -0.036 0.000 0.898 253 Q HN 0.614 nan 8.270 nan 0.000 0.430 254 T N 0.804 115.384 114.554 0.043 0.000 2.643 254 T HA -0.145 4.205 4.350 0.000 0.000 0.264 254 T C 1.711 176.440 174.700 0.049 0.000 1.045 254 T CA 1.535 63.692 62.100 0.096 0.000 1.155 254 T CB -0.422 68.598 68.868 0.254 0.000 0.863 254 T HN 0.229 nan 8.240 nan 0.000 0.420 255 L N 0.808 122.007 121.223 -0.039 0.000 2.043 255 L HA -0.171 4.169 4.340 0.000 0.000 0.212 255 L C 3.063 179.916 176.870 -0.028 0.000 1.075 255 L CA 1.435 56.238 54.840 -0.061 0.000 0.752 255 L CB -0.795 41.157 42.059 -0.178 0.000 0.891 255 L HN 0.271 nan 8.230 nan 0.000 0.432 256 A N 0.088 122.887 122.820 -0.035 0.000 1.855 256 A HA -0.089 4.231 4.320 0.000 0.000 0.215 256 A C 2.421 180.002 177.584 -0.004 0.000 1.191 256 A CA 1.535 53.559 52.037 -0.023 0.000 0.613 256 A CB -0.760 18.223 19.000 -0.028 0.000 0.829 256 A HN 0.379 nan 8.150 nan 0.000 0.442 257 A N -0.660 122.163 122.820 0.005 0.000 2.248 257 A HA 0.365 4.686 4.320 0.000 0.000 0.210 257 A C 1.923 179.526 177.584 0.032 0.000 1.174 257 A CA 1.307 53.352 52.037 0.014 0.000 0.750 257 A CB -0.645 18.364 19.000 0.014 0.000 0.780 257 A HN 1.008 nan 8.150 nan 0.000 0.478 258 A N -0.890 121.956 122.820 0.043 0.000 2.251 258 A HA 0.267 4.587 4.320 0.000 0.000 0.209 258 A C 1.552 179.166 177.584 0.051 0.000 1.187 258 A CA 1.010 53.088 52.037 0.068 0.000 0.823 258 A CB -0.143 18.908 19.000 0.085 0.000 0.846 258 A HN 0.404 nan 8.150 nan 0.000 0.486 259 E N -0.384 119.831 120.200 0.026 0.000 2.400 259 E HA 0.158 4.508 4.350 0.000 0.000 0.195 259 E C 1.545 178.150 176.600 0.008 0.000 1.012 259 E CA 0.293 56.701 56.400 0.013 0.000 0.875 259 E CB -0.216 29.485 29.700 0.001 0.000 0.859 259 E HN 0.605 nan 8.360 nan 0.000 0.498 260 L N 0.068 121.295 121.223 0.007 0.000 2.109 260 L HA -0.042 4.298 4.340 0.000 0.000 0.207 260 L C 2.019 178.876 176.870 -0.020 0.000 1.086 260 L CA 1.415 56.251 54.840 -0.006 0.000 0.760 260 L CB -0.201 41.854 42.059 -0.007 0.000 0.910 260 L HN 0.138 nan 8.230 nan 0.000 0.437 261 S N -1.407 114.288 115.700 -0.009 0.000 2.556 261 S HA -0.014 4.456 4.470 0.000 0.000 0.216 261 S C 1.729 176.344 174.600 0.025 0.000 0.970 261 S CA -0.227 57.950 58.200 -0.039 0.000 0.912 261 S CB 0.054 63.230 63.200 -0.040 0.000 0.790 261 S HN 0.272 nan 8.310 nan 0.000 0.504 262 K N 1.425 121.859 120.400 0.057 0.000 2.074 262 K HA -0.255 4.065 4.320 0.000 0.000 0.209 262 K C 2.284 178.920 176.600 0.060 0.000 1.048 262 K CA 1.841 58.174 56.287 0.077 0.000 0.926 262 K CB -0.231 32.285 32.500 0.028 0.000 0.713 262 K HN 0.329 nan 8.250 nan 0.000 0.444 263 Q N 0.970 120.779 119.800 0.014 0.000 2.046 263 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 263 Q C 1.718 177.719 176.000 0.001 0.000 0.975 263 Q CA 1.794 57.603 55.803 0.010 0.000 0.836 263 Q CB -0.163 28.575 28.738 0.000 0.000 0.896 263 Q HN 0.371 nan 8.270 nan 0.000 0.428 264 N N -0.548 118.086 118.700 -0.110 0.000 2.166 264 N HA -0.135 4.605 4.740 0.000 0.000 0.186 264 N C 1.381 176.804 175.510 -0.146 0.000 1.019 264 N CA 0.847 53.699 53.050 -0.329 0.000 0.856 264 N CB -0.390 37.542 38.487 -0.925 0.000 0.993 264 N HN 0.212 nan 8.380 nan 0.000 0.426 265 F N 1.998 121.851 119.950 -0.162 0.000 2.075 265 F HA -0.019 4.508 4.527 0.000 0.000 0.297 265 F C 2.232 178.032 175.800 0.001 0.000 1.113 265 F CA 0.751 58.724 58.000 -0.045 0.000 1.218 265 F CB -0.614 38.367 39.000 -0.032 0.000 0.984 265 F HN -0.067 nan 8.300 nan 0.000 0.472 266 I N -0.179 120.524 120.570 0.222 0.000 2.264 266 I HA -0.368 3.802 4.170 0.000 0.000 0.248 266 I C 1.950 178.143 176.117 0.128 0.000 1.111 266 I CA 1.734 63.088 61.300 0.091 0.000 1.382 266 I CB -0.674 37.338 38.000 0.020 0.000 1.060 266 I HN 0.232 nan 8.210 nan 0.000 0.418 267 N N 0.532 119.334 118.700 0.169 0.000 2.171 267 N HA -0.168 4.572 4.740 0.000 0.000 0.184 267 N C 1.858 177.534 175.510 0.278 0.000 1.021 267 N CA 0.646 53.818 53.050 0.204 0.000 0.854 267 N CB -0.026 38.604 38.487 0.238 0.000 0.994 267 N HN 0.157 nan 8.380 nan 0.000 0.426 268 L N 1.501 122.951 121.223 0.378 0.000 2.017 268 L HA -0.079 4.261 4.340 0.000 0.000 0.208 268 L C 1.779 178.874 176.870 0.375 0.000 1.073 268 L CA 1.462 56.560 54.840 0.430 0.000 0.745 268 L CB -0.412 41.949 42.059 0.503 0.000 0.894 268 L HN 0.177 nan 8.230 nan 0.000 0.432 269 I N -1.522 119.237 120.570 0.315 0.000 2.113 269 I HA -0.356 3.814 4.170 0.000 0.000 0.238 269 I C 2.535 178.781 176.117 0.215 0.000 1.070 269 I CA 1.498 62.913 61.300 0.191 0.000 1.332 269 I CB -0.676 37.279 38.000 -0.076 0.000 1.044 269 I HN 0.323 nan 8.210 nan 0.000 0.402 270 C N 1.231 120.604 119.300 0.122 0.000 2.401 270 C HA -0.128 4.332 4.460 0.000 0.000 0.286 270 C C 2.824 177.897 174.990 0.138 0.000 1.332 270 C CA 1.188 60.264 59.018 0.096 0.000 1.795 270 C CB -1.756 26.015 27.740 0.052 0.000 1.922 270 C HN 0.717 nan 8.230 nan 0.000 0.520 271 G N -1.106 107.809 108.800 0.192 0.000 2.395 271 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 271 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 271 G C 1.336 176.367 174.900 0.219 0.000 1.177 271 G CA 0.533 45.740 45.100 0.179 0.000 0.794 271 G HN 0.461 nan 8.290 nan 0.000 0.532 272 F N 1.122 121.168 119.950 0.161 0.000 2.069 272 F HA -0.071 4.456 4.527 0.000 0.000 0.298 272 F C 2.331 178.224 175.800 0.154 0.000 1.113 272 F CA 1.066 59.177 58.000 0.186 0.000 1.214 272 F CB -0.377 38.807 39.000 0.308 0.000 0.978 272 F HN 0.046 nan 8.300 nan 0.000 0.474 273 L N 1.019 122.354 121.223 0.187 0.000 2.043 273 L HA -0.225 4.115 4.340 0.000 0.000 0.212 273 L C 2.689 179.541 176.870 -0.031 0.000 1.075 273 L CA 2.095 56.965 54.840 0.049 0.000 0.752 273 L CB -1.203 40.951 42.059 0.158 0.000 0.891 273 L HN 0.245 nan 8.230 nan 0.000 0.432 274 R N -0.467 120.043 120.500 0.016 0.000 2.120 274 R HA -0.161 4.179 4.340 0.000 0.000 0.234 274 R C 2.122 178.407 176.300 -0.026 0.000 1.123 274 R CA 1.355 57.459 56.100 0.006 0.000 0.975 274 R CB -0.034 30.284 30.300 0.031 0.000 0.866 274 R HN 0.305 nan 8.270 nan 0.000 0.446 275 K N 0.083 120.448 120.400 -0.057 0.000 2.228 275 K HA -0.023 4.297 4.320 0.000 0.000 0.202 275 K C 1.936 178.470 176.600 -0.110 0.000 1.051 275 K CA 0.886 57.134 56.287 -0.065 0.000 0.960 275 K CB 0.059 32.535 32.500 -0.039 0.000 0.743 275 K HN 0.283 nan 8.250 nan 0.000 0.458 276 I N 0.745 121.188 120.570 -0.212 0.000 3.030 276 I HA -0.004 4.166 4.170 0.000 0.000 0.270 276 I C 0.866 176.933 176.117 -0.083 0.000 1.211 276 I CA -0.052 61.136 61.300 -0.187 0.000 1.479 276 I CB 0.070 37.840 38.000 -0.382 0.000 1.105 276 I HN -0.025 nan 8.210 nan 0.000 0.447 277 A N 0.000 122.782 122.820 -0.064 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 277 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486