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 1uuf_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKAVGAYSAK QPLEPMDITR REPGPNDVKI EIAYCGVCHS DLHQVRSEWA DATA SEQUENCE GTVYPCVPGH EIVGRVVAVG DQVEKYAPGD LVGVGCIVDS CKHCEECEDG DATA SEQUENCE LENYCDHMTG TYNSPTPDEP GHTLGGYSQQ IVVHERYVLR IRHPQEQLAA DATA SEQUENCE VAPLLCAGIT TYSPLRHWQA GPGKKVGVVG IGGLGHMGIK LAHAMGAHVV DATA SEQUENCE AFTTSEAKRE AAKALGADEV VNSRNADEMA AHLKSFDFIL NTVAAPHNLD DATA SEQUENCE DFTTLLKRDG TMTLVGAXXX XXXXPEVFNL IMKRRAIAGS MIGGIPETQE DATA SEQUENCE MLDFCAEHGI VADIEMIRAD QINEAYERML RGDVKYRFVI DNRTLTD 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.114 176.117 -0.005 0.000 1.063 3 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 3 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 4 K N 4.193 124.589 120.400 -0.008 0.000 2.237 4 K HA 0.817 5.159 4.320 0.036 0.000 0.270 4 K C -0.048 176.548 176.600 -0.006 0.000 1.015 4 K CA -0.223 56.059 56.287 -0.007 0.000 0.949 4 K CB 1.670 34.162 32.500 -0.013 0.000 0.976 4 K HN 0.648 nan 8.250 nan 0.000 0.472 5 A N 1.329 124.147 122.820 -0.005 0.000 2.557 5 A HA 0.631 4.972 4.320 0.036 0.000 0.292 5 A C -1.642 175.942 177.584 0.000 0.000 1.139 5 A CA -0.709 51.332 52.037 0.006 0.000 0.665 5 A CB 1.479 20.482 19.000 0.005 0.000 1.285 5 A HN 0.337 nan 8.150 nan 0.000 0.433 6 V N 0.241 120.174 119.914 0.030 0.000 2.577 6 V HA 0.793 4.935 4.120 0.036 0.000 0.303 6 V C 0.464 176.589 176.094 0.053 0.000 1.042 6 V CA 0.501 62.812 62.300 0.018 0.000 0.872 6 V CB 1.419 33.230 31.823 -0.020 0.000 0.998 6 V HN 1.791 nan 8.190 nan 0.000 0.423 7 G N 2.802 111.578 108.800 -0.041 0.000 2.663 7 G HA2 0.854 4.836 3.960 0.036 0.000 0.299 7 G HA3 0.854 4.836 3.960 0.036 0.000 0.299 7 G C -1.408 173.406 174.900 -0.143 0.000 1.372 7 G CA -0.066 44.983 45.100 -0.084 0.000 0.781 7 G HN 1.055 nan 8.290 nan 0.000 0.491 8 A N -1.404 121.344 122.820 -0.121 0.000 2.356 8 A HA 0.754 5.096 4.320 0.036 0.000 0.323 8 A C -0.465 177.088 177.584 -0.051 0.000 1.119 8 A CA -0.662 51.340 52.037 -0.057 0.000 0.790 8 A CB 1.105 20.164 19.000 0.098 0.000 1.273 8 A HN 0.727 nan 8.150 nan 0.000 0.452 9 Y N 0.884 121.245 120.300 0.103 0.000 2.509 9 Y HA 0.214 4.786 4.550 0.037 0.000 0.270 9 Y C 1.374 177.073 175.900 -0.334 0.000 1.103 9 Y CA 1.086 59.204 58.100 0.031 0.000 1.278 9 Y CB 0.638 39.083 38.460 -0.024 0.000 1.087 9 Y HN 0.783 nan 8.280 nan 0.000 0.542 10 S N -1.537 113.987 115.700 -0.293 0.000 2.625 10 S HA 0.642 5.134 4.470 0.036 0.000 0.271 10 S C 0.551 174.969 174.600 -0.303 0.000 1.161 10 S CA -0.392 57.351 58.200 -0.761 0.000 0.820 10 S CB 1.198 64.162 63.200 -0.394 0.000 1.137 10 S HN 0.053 nan 8.310 nan 0.000 0.470 11 A N 0.958 123.634 122.820 -0.241 0.000 2.019 11 A HA 0.089 4.431 4.320 0.036 0.000 0.219 11 A C 1.717 179.272 177.584 -0.049 0.000 1.164 11 A CA 1.209 53.237 52.037 -0.015 0.000 0.644 11 A CB -0.627 18.347 19.000 -0.043 0.000 0.805 11 A HN 0.790 nan 8.150 nan 0.000 0.449 12 K N -0.585 119.766 120.400 -0.082 0.000 2.374 12 K HA 0.134 4.475 4.320 0.036 0.000 0.196 12 K C -0.054 176.528 176.600 -0.029 0.000 1.023 12 K CA -0.020 56.233 56.287 -0.056 0.000 1.103 12 K CB 0.387 32.846 32.500 -0.068 0.000 0.848 12 K HN 0.528 nan 8.250 nan 0.000 0.528 13 Q N 1.336 121.126 119.800 -0.017 0.000 2.290 13 Q HA 0.242 4.603 4.340 0.036 0.000 0.259 13 Q C -2.512 173.513 176.000 0.042 0.000 0.941 13 Q CA -2.232 53.582 55.803 0.018 0.000 0.912 13 Q CB 1.373 30.139 28.738 0.047 0.000 1.244 13 Q HN -0.079 nan 8.270 nan 0.000 0.441 14 P HA -0.011 nan 4.420 nan 0.000 0.270 14 P C -0.701 176.625 177.300 0.043 0.000 1.223 14 P CA -0.171 62.955 63.100 0.043 0.000 0.785 14 P CB 0.566 32.278 31.700 0.020 0.000 0.923 15 L N 1.902 123.149 121.223 0.040 0.000 2.490 15 L HA 0.122 4.484 4.340 0.036 0.000 0.274 15 L C 1.200 178.064 176.870 -0.011 0.000 1.201 15 L CA 0.708 55.558 54.840 0.017 0.000 0.869 15 L CB -0.299 41.770 42.059 0.016 0.000 1.123 15 L HN 0.551 nan 8.230 nan 0.000 0.484 16 E N 3.065 123.256 120.200 -0.015 0.000 2.429 16 E HA 0.558 4.929 4.350 0.036 0.000 0.276 16 E C -2.844 173.751 176.600 -0.010 0.000 0.953 16 E CA -2.507 53.893 56.400 0.001 0.000 0.787 16 E CB 1.532 31.268 29.700 0.060 0.000 1.307 16 E HN 0.176 nan 8.360 nan 0.000 0.458 17 P HA 0.098 nan 4.420 nan 0.000 0.268 17 P C -0.758 176.559 177.300 0.029 0.000 1.205 17 P CA 0.315 63.417 63.100 0.004 0.000 0.771 17 P CB 0.292 31.994 31.700 0.005 0.000 0.858 18 M N -0.310 119.297 119.600 0.013 0.000 2.490 18 M HA 0.532 5.034 4.480 0.036 0.000 0.286 18 M C -1.808 174.504 176.300 0.020 0.000 1.185 18 M CA -0.889 54.431 55.300 0.035 0.000 0.912 18 M CB 2.141 34.733 32.600 -0.013 0.000 1.744 18 M HN -0.107 nan 8.290 nan 0.000 0.494 19 D N 3.346 123.768 120.400 0.036 0.000 2.210 19 D HA 0.790 5.452 4.640 0.036 0.000 0.249 19 D C -0.386 175.924 176.300 0.017 0.000 1.062 19 D CA -0.070 53.943 54.000 0.021 0.000 0.891 19 D CB 1.663 42.477 40.800 0.024 0.000 1.186 19 D HN 0.752 nan 8.370 nan 0.000 0.432 20 I N -2.353 118.218 120.570 0.002 0.000 3.239 20 I HA 0.715 4.906 4.170 0.036 0.000 0.314 20 I C -0.319 175.792 176.117 -0.010 0.000 1.126 20 I CA -0.949 60.346 61.300 -0.008 0.000 0.973 20 I CB 2.326 40.310 38.000 -0.027 0.000 1.252 20 I HN 0.277 nan 8.210 nan 0.000 0.463 21 T N -0.161 114.383 114.554 -0.017 0.000 2.924 21 T HA 0.706 5.078 4.350 0.036 0.000 0.291 21 T C -0.401 174.287 174.700 -0.020 0.000 1.045 21 T CA -0.916 61.176 62.100 -0.014 0.000 1.015 21 T CB 1.972 70.834 68.868 -0.009 0.000 1.103 21 T HN 0.649 nan 8.240 nan 0.000 0.496 22 R N 0.904 121.396 120.500 -0.014 0.000 2.750 22 R HA 0.469 4.831 4.340 0.036 0.000 0.281 22 R C 0.047 176.343 176.300 -0.008 0.000 0.972 22 R CA -0.953 55.139 56.100 -0.013 0.000 0.912 22 R CB 2.065 32.359 30.300 -0.009 0.000 1.187 22 R HN 1.024 nan 8.270 nan 0.000 0.464 23 R N 0.634 121.130 120.500 -0.006 0.000 2.738 23 R HA 0.213 4.575 4.340 0.036 0.000 0.268 23 R C -0.328 175.974 176.300 0.002 0.000 1.062 23 R CA -0.445 55.655 56.100 -0.000 0.000 1.158 23 R CB 0.569 30.871 30.300 0.004 0.000 1.046 23 R HN 0.242 nan 8.270 nan 0.000 0.493 24 E N 1.958 122.160 120.200 0.004 0.000 2.354 24 E HA 0.154 4.526 4.350 0.036 0.000 0.269 24 E C -2.053 174.551 176.600 0.006 0.000 1.036 24 E CA -2.104 54.298 56.400 0.004 0.000 0.876 24 E CB 0.578 30.281 29.700 0.005 0.000 1.009 24 E HN 0.496 nan 8.360 nan 0.000 0.416 25 P HA 0.007 nan 4.420 nan 0.000 0.263 25 P C 0.064 177.366 177.300 0.004 0.000 1.195 25 P CA 0.339 63.442 63.100 0.005 0.000 0.762 25 P CB 0.521 32.223 31.700 0.003 0.000 0.799 26 G N 4.951 113.754 108.800 0.005 0.000 2.557 26 G HA2 0.241 4.223 3.960 0.036 0.000 0.292 26 G HA3 0.241 4.223 3.960 0.036 0.000 0.292 26 G C -1.460 173.434 174.900 -0.010 0.000 1.237 26 G CA -1.181 43.921 45.100 0.004 0.000 0.978 26 G HN 0.262 nan 8.290 nan 0.000 0.498 27 P HA -0.114 nan 4.420 nan 0.000 0.217 27 P C 0.684 177.953 177.300 -0.051 0.000 1.148 27 P CA 1.089 64.178 63.100 -0.019 0.000 0.828 27 P CB 0.278 31.974 31.700 -0.008 0.000 0.783 28 N N -0.530 118.110 118.700 -0.099 0.000 2.203 28 N HA 0.056 4.817 4.740 0.036 0.000 0.207 28 N C 0.038 175.399 175.510 -0.249 0.000 1.130 28 N CA 0.166 53.072 53.050 -0.239 0.000 0.861 28 N CB 0.225 38.426 38.487 -0.476 0.000 1.005 28 N HN 0.197 nan 8.380 nan 0.000 0.507 29 D N 0.623 120.962 120.400 -0.101 0.000 2.283 29 D HA 0.259 4.920 4.640 0.036 0.000 0.248 29 D C 0.078 176.373 176.300 -0.008 0.000 1.072 29 D CA -0.140 53.838 54.000 -0.037 0.000 0.929 29 D CB 2.427 43.226 40.800 -0.001 0.000 1.182 29 D HN -0.272 nan 8.370 nan 0.000 0.433 30 V N 1.724 121.642 119.914 0.006 0.000 2.444 30 V HA 0.223 4.365 4.120 0.036 0.000 0.294 30 V C 0.152 176.238 176.094 -0.013 0.000 1.022 30 V CA -0.896 61.402 62.300 -0.004 0.000 0.850 30 V CB 1.785 33.581 31.823 -0.046 0.000 0.992 30 V HN 0.337 nan 8.190 nan 0.000 0.426 31 K N 5.543 125.937 120.400 -0.010 0.000 2.248 31 K HA 0.644 4.985 4.320 0.036 0.000 0.281 31 K C -1.126 175.461 176.600 -0.020 0.000 1.054 31 K CA -0.398 55.882 56.287 -0.010 0.000 0.903 31 K CB 0.750 33.247 32.500 -0.004 0.000 1.077 31 K HN 0.648 nan 8.250 nan 0.000 0.474 32 I N 3.253 123.809 120.570 -0.023 0.000 2.433 32 I HA 0.159 4.350 4.170 0.036 0.000 0.292 32 I C -0.480 175.625 176.117 -0.021 0.000 1.001 32 I CA -0.969 60.314 61.300 -0.029 0.000 1.119 32 I CB 1.913 39.890 38.000 -0.039 0.000 1.289 32 I HN 0.594 nan 8.210 nan 0.000 0.438 33 E N 6.969 127.155 120.200 -0.023 0.000 2.044 33 E HA 0.343 4.715 4.350 0.036 0.000 0.282 33 E C -0.664 175.913 176.600 -0.037 0.000 1.031 33 E CA -0.276 56.107 56.400 -0.029 0.000 0.824 33 E CB 0.483 30.165 29.700 -0.029 0.000 1.076 33 E HN 0.372 nan 8.360 nan 0.000 0.395 34 I N 4.452 125.000 120.570 -0.037 0.000 2.533 34 I HA 0.060 4.251 4.170 0.036 0.000 0.284 34 I C 1.048 177.097 176.117 -0.113 0.000 1.109 34 I CA 0.065 61.340 61.300 -0.042 0.000 1.412 34 I CB 1.195 39.189 38.000 -0.011 0.000 1.396 34 I HN 0.700 nan 8.210 nan 0.000 0.543 35 A N 6.675 129.402 122.820 -0.154 0.000 1.901 35 A HA 0.191 4.533 4.320 0.036 0.000 0.210 35 A C 0.249 177.372 177.584 -0.767 0.000 1.208 35 A CA 0.900 52.675 52.037 -0.437 0.000 0.644 35 A CB 0.203 19.007 19.000 -0.327 0.000 0.863 35 A HN 0.648 nan 8.150 nan 0.000 0.454 36 Y N -3.094 117.220 120.300 0.023 0.000 2.562 36 Y HA 0.561 5.133 4.550 0.036 0.000 0.345 36 Y C -0.613 175.320 175.900 0.055 0.000 1.045 36 Y CA -1.063 57.054 58.100 0.030 0.000 1.028 36 Y CB 1.740 40.216 38.460 0.027 0.000 1.297 36 Y HN 0.134 nan 8.280 nan 0.000 0.463 37 C N 1.880 121.319 119.300 0.231 0.000 2.516 37 C HA 0.793 5.274 4.460 0.036 0.000 0.338 37 C C 0.429 175.549 174.990 0.216 0.000 1.132 37 C CA -0.323 58.824 59.018 0.216 0.000 1.310 37 C CB -0.396 27.485 27.740 0.235 0.000 1.898 37 C HN 1.062 nan 8.230 nan 0.000 0.452 38 G N 3.794 112.730 108.800 0.226 0.000 2.527 38 G HA2 0.486 4.467 3.960 0.036 0.000 0.248 38 G HA3 0.486 4.467 3.960 0.036 0.000 0.248 38 G C -0.545 174.523 174.900 0.280 0.000 1.231 38 G CA -0.126 45.109 45.100 0.224 0.000 0.838 38 G HN 0.903 nan 8.290 nan 0.000 0.570 39 V N 1.231 121.309 119.914 0.273 0.000 2.350 39 V HA 0.310 4.451 4.120 0.036 0.000 0.276 39 V C 0.334 176.614 176.094 0.310 0.000 1.028 39 V CA -0.893 61.597 62.300 0.317 0.000 0.860 39 V CB 0.704 32.681 31.823 0.256 0.000 0.990 39 V HN 0.880 nan 8.190 nan 0.000 0.453 40 C N 4.158 123.638 119.300 0.300 0.000 2.397 40 C HA 0.518 5.000 4.460 0.036 0.000 0.343 40 C C 1.813 176.935 174.990 0.221 0.000 1.188 40 C CA -0.318 58.874 59.018 0.290 0.000 1.992 40 C CB 0.870 28.820 27.740 0.350 0.000 2.358 40 C HN 1.021 nan 8.230 nan 0.000 0.518 41 H N 1.141 120.318 119.070 0.178 0.000 2.489 41 H HA -0.052 4.526 4.556 0.037 0.000 0.293 41 H C 2.221 177.602 175.328 0.089 0.000 1.066 41 H CA 2.219 58.335 56.048 0.115 0.000 1.305 41 H CB 0.338 30.161 29.762 0.101 0.000 1.386 41 H HN 0.671 nan 8.280 nan 0.000 0.551 42 S N -0.060 115.778 115.700 0.231 0.000 2.423 42 S HA -0.128 4.363 4.470 0.036 0.000 0.231 42 S C 1.376 176.068 174.600 0.154 0.000 1.014 42 S CA 1.114 59.430 58.200 0.193 0.000 0.965 42 S CB 0.005 63.362 63.200 0.262 0.000 0.785 42 S HN 0.498 nan 8.310 nan 0.000 0.495 43 D N 1.616 122.044 120.400 0.046 0.000 2.097 43 D HA -0.047 4.615 4.640 0.036 0.000 0.197 43 D C 1.933 178.107 176.300 -0.210 0.000 0.984 43 D CA 0.571 54.493 54.000 -0.131 0.000 0.826 43 D CB -0.542 40.249 40.800 -0.015 0.000 0.973 43 D HN 0.280 nan 8.370 nan 0.000 0.460 44 L N 0.683 121.674 121.223 -0.387 0.000 1.989 44 L HA -0.229 4.133 4.340 0.036 0.000 0.211 44 L C 2.585 179.274 176.870 -0.301 0.000 1.071 44 L CA 1.664 56.032 54.840 -0.786 0.000 0.749 44 L CB -0.317 41.265 42.059 -0.796 0.000 0.890 44 L HN 0.165 nan 8.230 nan 0.000 0.431 45 H N -0.402 118.567 119.070 -0.168 0.000 2.319 45 H HA -0.263 4.316 4.556 0.038 0.000 0.299 45 H C 2.172 177.469 175.328 -0.052 0.000 1.092 45 H CA 2.359 58.372 56.048 -0.058 0.000 1.302 45 H CB 0.044 29.820 29.762 0.025 0.000 1.373 45 H HN 0.436 nan 8.280 nan 0.000 0.497 46 Q N 0.701 120.579 119.800 0.130 0.000 2.096 46 Q HA -0.106 4.255 4.340 0.036 0.000 0.204 46 Q C 2.539 178.481 176.000 -0.096 0.000 0.982 46 Q CA 2.372 58.210 55.803 0.058 0.000 0.850 46 Q CB -0.327 28.453 28.738 0.070 0.000 0.901 46 Q HN 0.467 nan 8.270 nan 0.000 0.422 47 V N -2.864 116.976 119.914 -0.123 0.000 3.461 47 V HA 0.146 4.287 4.120 0.036 0.000 0.267 47 V C 1.587 177.663 176.094 -0.032 0.000 1.186 47 V CA 1.151 63.417 62.300 -0.057 0.000 1.154 47 V CB -0.200 31.613 31.823 -0.017 0.000 0.802 47 V HN 0.204 nan 8.190 nan 0.000 0.474 48 R N 0.074 120.502 120.500 -0.120 0.000 2.276 48 R HA 0.307 4.669 4.340 0.036 0.000 0.195 48 R C 1.257 177.445 176.300 -0.188 0.000 0.908 48 R CA 0.548 56.573 56.100 -0.125 0.000 1.083 48 R CB 0.124 30.344 30.300 -0.134 0.000 1.182 48 R HN 0.398 nan 8.270 nan 0.000 0.608 49 S N 1.302 116.817 115.700 -0.307 0.000 2.552 49 S HA -0.043 4.449 4.470 0.036 0.000 0.289 49 S C 0.918 175.324 174.600 -0.322 0.000 1.304 49 S CA -0.015 57.953 58.200 -0.385 0.000 1.063 49 S CB 0.775 63.494 63.200 -0.803 0.000 0.848 49 S HN 0.202 nan 8.310 nan 0.000 0.499 50 E N 3.492 123.400 120.200 -0.487 0.000 2.158 50 E HA -0.036 4.336 4.350 0.036 0.000 0.191 50 E C -0.030 176.204 176.600 -0.610 0.000 0.982 50 E CA 0.666 56.653 56.400 -0.688 0.000 0.823 50 E CB 0.137 29.088 29.700 -1.249 0.000 0.766 50 E HN 0.748 nan 8.360 nan 0.000 0.468 51 W N 0.177 121.464 121.300 -0.022 0.000 1.843 51 W HA 0.512 5.193 4.660 0.036 0.000 0.309 51 W C 0.226 176.771 176.519 0.044 0.000 0.773 51 W CA -0.519 56.835 57.345 0.015 0.000 2.405 51 W CB 0.174 29.652 29.460 0.029 0.000 2.324 51 W HN 0.011 nan 8.180 nan 0.000 0.517 52 A N -0.450 122.453 122.820 0.137 0.000 2.469 52 A HA 0.466 4.808 4.320 0.036 0.000 0.245 52 A C 1.630 179.280 177.584 0.111 0.000 1.221 52 A CA 0.326 52.471 52.037 0.180 0.000 0.946 52 A CB -0.208 18.846 19.000 0.090 0.000 1.049 52 A HN 0.528 nan 8.150 nan 0.000 0.529 53 G N 0.527 109.378 108.800 0.085 0.000 2.283 53 G HA2 -0.249 3.732 3.960 0.036 0.000 0.280 53 G HA3 -0.249 3.732 3.960 0.036 0.000 0.280 53 G C 0.305 175.189 174.900 -0.026 0.000 1.029 53 G CA 0.669 45.796 45.100 0.045 0.000 0.840 53 G HN 0.578 nan 8.290 nan 0.000 0.505 54 T N -0.011 114.495 114.554 -0.080 0.000 2.870 54 T HA 0.421 4.792 4.350 0.036 0.000 0.300 54 T C 0.647 175.096 174.700 -0.417 0.000 0.989 54 T CA -0.082 61.854 62.100 -0.272 0.000 1.139 54 T CB 2.017 70.640 68.868 -0.409 0.000 0.920 54 T HN 0.375 nan 8.240 nan 0.000 0.537 55 V N 4.552 124.168 119.914 -0.496 0.000 2.435 55 V HA 0.411 4.553 4.120 0.036 0.000 0.290 55 V C -0.775 174.904 176.094 -0.691 0.000 1.030 55 V CA -0.893 61.090 62.300 -0.528 0.000 0.881 55 V CB 0.673 32.099 31.823 -0.662 0.000 0.983 55 V HN 0.746 nan 8.190 nan 0.000 0.445 56 Y N 4.906 125.093 120.300 -0.189 0.000 2.457 56 Y HA 0.564 5.136 4.550 0.037 0.000 0.333 56 Y C -1.666 174.288 175.900 0.089 0.000 1.119 56 Y CA -2.675 55.408 58.100 -0.029 0.000 1.143 56 Y CB 0.765 39.237 38.460 0.020 0.000 1.230 56 Y HN 0.456 nan 8.280 nan 0.000 0.469 57 P HA 0.051 nan 4.420 nan 0.000 0.272 57 P C -0.852 176.530 177.300 0.137 0.000 1.223 57 P CA -0.221 62.999 63.100 0.200 0.000 0.784 57 P CB 1.122 32.833 31.700 0.019 0.000 0.923 58 C N 3.253 122.543 119.300 -0.017 0.000 2.298 58 C HA 0.449 4.931 4.460 0.036 0.000 0.323 58 C C -0.275 174.614 174.990 -0.168 0.000 1.284 58 C CA -0.307 58.630 59.018 -0.135 0.000 1.577 58 C CB -0.455 27.102 27.740 -0.305 0.000 2.249 58 C HN 0.366 nan 8.230 nan 0.000 0.497 59 V N 9.929 129.725 119.914 -0.196 0.000 2.284 59 V HA 0.358 4.500 4.120 0.036 0.000 0.274 59 V C -1.939 173.839 176.094 -0.527 0.000 1.023 59 V CA -1.010 61.137 62.300 -0.256 0.000 0.808 59 V CB 1.184 32.923 31.823 -0.139 0.000 1.035 59 V HN 0.760 nan 8.190 nan 0.000 0.445 60 P HA 0.482 nan 4.420 nan 0.000 0.302 60 P C 0.249 176.699 177.300 -1.417 0.000 1.301 60 P CA 0.212 62.352 63.100 -1.601 0.000 0.745 60 P CB 0.514 31.399 31.700 -1.358 0.000 1.331 61 G N -0.263 107.915 108.800 -1.037 0.000 3.445 61 G HA2 -0.025 3.957 3.960 0.036 0.000 0.686 61 G HA3 -0.025 3.957 3.960 0.036 0.000 0.686 61 G C -0.452 174.544 174.900 0.160 0.000 1.113 61 G CA -0.201 44.720 45.100 -0.298 0.000 0.974 61 G HN 1.001 nan 8.290 nan 0.000 0.492 62 H N -0.150 119.068 119.070 0.247 0.000 3.064 62 H HA 0.477 5.055 4.556 0.037 0.000 0.232 62 H C -0.263 175.139 175.328 0.123 0.000 1.308 62 H CA -0.283 55.862 56.048 0.162 0.000 1.010 62 H CB 0.792 30.598 29.762 0.073 0.000 2.408 62 H HN 0.410 nan 8.280 nan 0.000 0.599 63 E N 2.413 122.811 120.200 0.330 0.000 3.651 63 E HA 0.280 4.652 4.350 0.036 0.000 0.220 63 E C -0.716 175.997 176.600 0.189 0.000 1.222 63 E CA -0.258 56.281 56.400 0.231 0.000 1.114 63 E CB 1.374 31.224 29.700 0.250 0.000 1.278 63 E HN 0.438 nan 8.360 nan 0.000 0.412 64 I N 1.890 122.553 120.570 0.156 0.000 2.353 64 I HA 0.297 4.489 4.170 0.036 0.000 0.293 64 I C 0.103 176.278 176.117 0.096 0.000 0.992 64 I CA -1.071 60.306 61.300 0.129 0.000 1.268 64 I CB 1.307 39.372 38.000 0.109 0.000 1.387 64 I HN 0.008 nan 8.210 nan 0.000 0.478 65 V N 2.445 122.423 119.914 0.107 0.000 2.841 65 V HA 1.080 5.222 4.120 0.036 0.000 0.310 65 V C -0.264 175.877 176.094 0.078 0.000 1.090 65 V CA -0.209 62.146 62.300 0.092 0.000 0.930 65 V CB 1.303 33.199 31.823 0.121 0.000 1.014 65 V HN 0.951 nan 8.190 nan 0.000 0.425 66 G N 3.347 112.173 108.800 0.044 0.000 2.500 66 G HA2 0.620 4.601 3.960 0.036 0.000 0.299 66 G HA3 0.620 4.601 3.960 0.036 0.000 0.299 66 G C -1.652 173.253 174.900 0.008 0.000 1.242 66 G CA -1.155 43.954 45.100 0.015 0.000 0.859 66 G HN 0.827 nan 8.290 nan 0.000 0.481 67 R N -0.609 119.887 120.500 -0.006 0.000 2.670 67 R HA 0.596 4.957 4.340 0.036 0.000 0.289 67 R C -0.783 175.508 176.300 -0.014 0.000 0.965 67 R CA -0.749 55.350 56.100 -0.002 0.000 0.899 67 R CB 2.652 32.956 30.300 0.007 0.000 1.173 67 R HN 0.308 nan 8.270 nan 0.000 0.456 68 V N 3.394 123.300 119.914 -0.012 0.000 2.529 68 V HA -0.030 4.112 4.120 0.036 0.000 0.292 68 V C 1.115 177.210 176.094 0.003 0.000 1.028 68 V CA 0.282 62.574 62.300 -0.013 0.000 1.074 68 V CB 1.259 33.087 31.823 0.007 0.000 0.958 68 V HN 0.679 nan 8.190 nan 0.000 0.481 69 V N 3.880 123.792 119.914 -0.002 0.000 2.795 69 V HA 0.431 4.573 4.120 0.036 0.000 0.243 69 V C 0.768 176.866 176.094 0.007 0.000 1.069 69 V CA 1.370 63.671 62.300 0.001 0.000 1.089 69 V CB 0.293 32.113 31.823 -0.004 0.000 0.756 69 V HN 0.974 nan 8.190 nan 0.000 0.471 70 A N -0.281 122.544 122.820 0.008 0.000 2.610 70 A HA 0.758 5.099 4.320 0.036 0.000 0.291 70 A C -1.325 176.269 177.584 0.018 0.000 1.086 70 A CA 0.005 52.050 52.037 0.013 0.000 0.677 70 A CB 1.969 20.974 19.000 0.008 0.000 1.278 70 A HN 0.722 nan 8.150 nan 0.000 0.414 71 V N -1.402 118.525 119.914 0.022 0.000 3.049 71 V HA 0.946 5.087 4.120 0.036 0.000 0.309 71 V C 0.424 176.527 176.094 0.014 0.000 1.148 71 V CA -0.168 62.148 62.300 0.027 0.000 0.990 71 V CB 1.194 33.049 31.823 0.053 0.000 1.039 71 V HN 1.949 nan 8.190 nan 0.000 0.430 72 G N 1.434 110.237 108.800 0.005 0.000 2.636 72 G HA2 0.317 4.299 3.960 0.036 0.000 0.246 72 G HA3 0.317 4.299 3.960 0.036 0.000 0.246 72 G C 0.355 175.253 174.900 -0.003 0.000 1.216 72 G CA 0.397 45.494 45.100 -0.005 0.000 0.854 72 G HN 1.210 nan 8.290 nan 0.000 0.572 73 D N -1.074 119.324 120.400 -0.004 0.000 2.371 73 D HA -0.078 4.584 4.640 0.036 0.000 0.221 73 D C 1.542 177.838 176.300 -0.006 0.000 0.986 73 D CA 0.795 54.793 54.000 -0.002 0.000 0.899 73 D CB 0.286 41.086 40.800 -0.001 0.000 0.902 73 D HN 0.255 nan 8.370 nan 0.000 0.530 74 Q N 0.099 119.891 119.800 -0.013 0.000 2.247 74 Q HA 0.199 4.560 4.340 0.036 0.000 0.211 74 Q C 0.096 176.081 176.000 -0.024 0.000 0.861 74 Q CA -0.089 55.704 55.803 -0.017 0.000 0.949 74 Q CB 1.077 29.803 28.738 -0.020 0.000 1.115 74 Q HN 0.248 nan 8.270 nan 0.000 0.507 75 V N 2.577 122.479 119.914 -0.020 0.000 2.585 75 V HA -0.044 4.098 4.120 0.036 0.000 0.296 75 V C 1.152 177.238 176.094 -0.013 0.000 1.035 75 V CA 0.777 63.071 62.300 -0.009 0.000 1.084 75 V CB 0.719 32.560 31.823 0.029 0.000 0.953 75 V HN 0.287 nan 8.190 nan 0.000 0.483 76 E N 2.714 122.893 120.200 -0.035 0.000 2.485 76 E HA 0.072 4.444 4.350 0.036 0.000 0.213 76 E C 1.356 177.880 176.600 -0.127 0.000 0.923 76 E CA -0.069 56.295 56.400 -0.061 0.000 1.054 76 E CB 0.491 30.160 29.700 -0.052 0.000 1.077 76 E HN 0.639 nan 8.360 nan 0.000 0.509 77 K N 0.085 120.359 120.400 -0.209 0.000 2.211 77 K HA 0.074 4.416 4.320 0.036 0.000 0.201 77 K C 0.092 176.228 176.600 -0.774 0.000 1.052 77 K CA 0.815 56.788 56.287 -0.523 0.000 0.973 77 K CB 0.329 32.393 32.500 -0.727 0.000 0.766 77 K HN 0.003 nan 8.250 nan 0.000 0.466 78 Y N -0.491 119.807 120.300 -0.003 0.000 2.598 78 Y HA 0.625 5.196 4.550 0.035 0.000 0.340 78 Y C -0.349 175.551 175.900 0.000 0.000 1.038 78 Y CA -1.439 56.662 58.100 0.002 0.000 1.100 78 Y CB 1.991 40.454 38.460 0.006 0.000 1.281 78 Y HN -0.160 nan 8.280 nan 0.000 0.488 79 A N 1.216 124.145 122.820 0.181 0.000 2.556 79 A HA 0.767 5.108 4.320 0.036 0.000 0.294 79 A C -3.141 174.497 177.584 0.089 0.000 1.091 79 A CA -2.198 49.898 52.037 0.098 0.000 0.704 79 A CB 1.333 20.367 19.000 0.056 0.000 1.300 79 A HN 0.428 nan 8.150 nan 0.000 0.406 80 P HA 0.298 nan 4.420 nan 0.000 0.264 80 P C 1.086 178.411 177.300 0.043 0.000 1.183 80 P CA 2.322 65.448 63.100 0.042 0.000 0.763 80 P CB 0.654 32.371 31.700 0.028 0.000 0.807 81 G N 1.870 110.693 108.800 0.038 0.000 2.254 81 G HA2 -0.185 3.797 3.960 0.036 0.000 0.225 81 G HA3 -0.185 3.797 3.960 0.036 0.000 0.225 81 G C -0.028 174.902 174.900 0.050 0.000 1.003 81 G CA -0.331 44.792 45.100 0.038 0.000 0.622 81 G HN 0.506 nan 8.290 nan 0.000 0.507 82 D N 0.921 121.364 120.400 0.072 0.000 2.443 82 D HA 0.411 5.072 4.640 0.036 0.000 0.239 82 D C 0.992 177.332 176.300 0.068 0.000 1.136 82 D CA 0.179 54.238 54.000 0.098 0.000 0.879 82 D CB 0.712 41.627 40.800 0.191 0.000 1.195 82 D HN 0.335 nan 8.370 nan 0.000 0.443 83 L N 2.175 123.444 121.223 0.077 0.000 2.281 83 L HA 0.356 4.718 4.340 0.036 0.000 0.285 83 L C 0.251 177.151 176.870 0.050 0.000 1.074 83 L CA -0.617 54.260 54.840 0.061 0.000 0.817 83 L CB 0.778 42.884 42.059 0.077 0.000 1.168 83 L HN 0.159 nan 8.230 nan 0.000 0.434 84 V N 0.254 120.166 119.914 -0.003 0.000 3.141 84 V HA 1.033 5.175 4.120 0.036 0.000 0.312 84 V C -0.159 175.917 176.094 -0.030 0.000 1.157 84 V CA -0.596 61.667 62.300 -0.062 0.000 1.041 84 V CB 1.771 33.442 31.823 -0.254 0.000 1.071 84 V HN 0.715 nan 8.190 nan 0.000 0.441 85 G N -0.446 108.334 108.800 -0.034 0.000 2.619 85 G HA2 0.710 4.691 3.960 0.036 0.000 0.296 85 G HA3 0.710 4.691 3.960 0.036 0.000 0.296 85 G C -1.780 173.120 174.900 0.000 0.000 1.334 85 G CA -0.823 44.279 45.100 0.004 0.000 0.934 85 G HN 1.143 nan 8.290 nan 0.000 0.476 86 V N 0.195 120.126 119.914 0.028 0.000 2.760 86 V HA 0.788 4.930 4.120 0.036 0.000 0.309 86 V C 0.773 176.897 176.094 0.049 0.000 1.077 86 V CA 0.149 62.472 62.300 0.039 0.000 0.910 86 V CB 1.506 33.354 31.823 0.042 0.000 1.008 86 V HN 1.117 nan 8.190 nan 0.000 0.424 87 G N 1.065 109.881 108.800 0.026 0.000 3.075 87 G HA2 0.223 4.205 3.960 0.036 0.000 0.156 87 G HA3 0.223 4.205 3.960 0.036 0.000 0.156 87 G C 0.943 175.797 174.900 -0.076 0.000 1.403 87 G CA 0.486 45.574 45.100 -0.021 0.000 1.033 87 G HN 0.706 nan 8.290 nan 0.000 0.589 88 C N 0.059 119.222 119.300 -0.227 0.000 2.539 88 C HA 0.386 4.868 4.460 0.036 0.000 0.268 88 C C 0.816 175.688 174.990 -0.196 0.000 1.395 88 C CA -0.206 58.610 59.018 -0.336 0.000 1.757 88 C CB -1.561 25.870 27.740 -0.515 0.000 1.851 88 C HN 0.196 nan 8.230 nan 0.000 0.545 89 I N 1.059 121.554 120.570 -0.124 0.000 2.404 89 I HA 0.279 4.471 4.170 0.036 0.000 0.293 89 I C 0.761 176.802 176.117 -0.127 0.000 0.992 89 I CA -0.107 61.119 61.300 -0.124 0.000 1.149 89 I CB 1.614 39.585 38.000 -0.049 0.000 1.315 89 I HN -0.053 nan 8.210 nan 0.000 0.446 90 V N -0.319 119.436 119.914 -0.265 0.000 3.556 90 V HA 0.473 4.615 4.120 0.036 0.000 0.287 90 V C -0.080 175.573 176.094 -0.734 0.000 1.422 90 V CA 0.276 62.400 62.300 -0.293 0.000 1.038 90 V CB 0.350 32.092 31.823 -0.135 0.000 0.850 90 V HN 0.778 nan 8.190 nan 0.000 0.437 91 D N -0.362 119.448 120.400 -0.984 0.000 2.742 91 D HA 0.621 5.283 4.640 0.036 0.000 0.262 91 D C -1.091 174.821 176.300 -0.646 0.000 1.240 91 D CA 0.748 54.063 54.000 -1.141 0.000 0.752 91 D CB 2.289 42.809 40.800 -0.467 0.000 1.290 91 D HN 0.504 nan 8.370 nan 0.000 0.420 92 S N -1.137 114.371 115.700 -0.321 0.000 2.643 92 S HA 0.290 4.782 4.470 0.036 0.000 0.270 92 S C 1.347 175.939 174.600 -0.013 0.000 1.166 92 S CA -0.106 58.049 58.200 -0.074 0.000 0.815 92 S CB 0.563 63.789 63.200 0.043 0.000 1.139 92 S HN 0.909 nan 8.310 nan 0.000 0.472 93 C N 0.484 119.769 119.300 -0.026 0.000 2.432 93 C HA 0.287 4.769 4.460 0.036 0.000 0.280 93 C C 1.471 176.424 174.990 -0.061 0.000 1.353 93 C CA 1.092 60.060 59.018 -0.082 0.000 1.766 93 C CB -1.972 25.617 27.740 -0.252 0.000 1.924 93 C HN 1.066 nan 8.230 nan 0.000 0.509 94 K N -0.712 119.663 120.400 -0.042 0.000 3.547 94 K HA -0.284 4.057 4.320 0.036 0.000 0.309 94 K C 0.507 177.141 176.600 0.056 0.000 1.324 94 K CA 1.812 58.114 56.287 0.025 0.000 0.988 94 K CB -2.206 30.337 32.500 0.072 0.000 1.261 94 K HN 1.002 nan 8.250 nan 0.000 0.444 95 H N -2.113 116.982 119.070 0.041 0.000 3.398 95 H HA 0.324 4.903 4.556 0.037 0.000 0.260 95 H C 0.679 176.029 175.328 0.037 0.000 1.189 95 H CA -0.118 55.950 56.048 0.033 0.000 1.145 95 H CB -0.192 29.586 29.762 0.026 0.000 1.599 95 H HN 0.347 nan 8.280 nan 0.000 0.615 96 C N -0.650 118.563 119.300 -0.145 0.000 2.396 96 C HA 0.336 4.817 4.460 0.036 0.000 0.359 96 C C 1.982 176.973 174.990 0.002 0.000 1.307 96 C CA -0.357 58.636 59.018 -0.040 0.000 2.392 96 C CB 2.016 29.709 27.740 -0.078 0.000 2.245 96 C HN 0.705 nan 8.230 nan 0.000 0.615 97 E N 0.360 120.568 120.200 0.014 0.000 2.085 97 E HA -0.228 4.144 4.350 0.036 0.000 0.194 97 E C 1.796 178.402 176.600 0.009 0.000 0.994 97 E CA 2.155 58.563 56.400 0.013 0.000 0.801 97 E CB -0.016 29.689 29.700 0.008 0.000 0.743 97 E HN 0.799 nan 8.360 nan 0.000 0.453 98 E N 0.013 120.219 120.200 0.010 0.000 2.031 98 E HA -0.169 4.203 4.350 0.036 0.000 0.193 98 E C 2.143 178.757 176.600 0.023 0.000 0.994 98 E CA 1.392 57.811 56.400 0.030 0.000 0.800 98 E CB -0.574 29.159 29.700 0.054 0.000 0.752 98 E HN 0.322 nan 8.360 nan 0.000 0.447 99 C N 0.908 120.211 119.300 0.004 0.000 2.429 99 C HA -0.109 4.373 4.460 0.036 0.000 0.277 99 C C 2.250 177.243 174.990 0.004 0.000 1.262 99 C CA 0.774 59.794 59.018 0.004 0.000 1.733 99 C CB -0.827 26.906 27.740 -0.011 0.000 2.010 99 C HN 0.485 nan 8.230 nan 0.000 0.483 100 E N 0.416 120.621 120.200 0.009 0.000 2.268 100 E HA -0.149 4.222 4.350 0.036 0.000 0.195 100 E C 0.836 177.440 176.600 0.007 0.000 0.995 100 E CA 0.795 57.202 56.400 0.012 0.000 0.836 100 E CB -0.182 29.531 29.700 0.022 0.000 0.763 100 E HN 0.642 nan 8.360 nan 0.000 0.491 101 D N -0.487 119.918 120.400 0.008 0.000 2.328 101 D HA 0.071 4.732 4.640 0.036 0.000 0.221 101 D C 0.904 177.209 176.300 0.007 0.000 1.072 101 D CA 0.488 54.492 54.000 0.007 0.000 0.850 101 D CB 0.744 41.549 40.800 0.010 0.000 0.922 101 D HN 0.251 nan 8.370 nan 0.000 0.516 102 G N 1.092 109.894 108.800 0.002 0.000 2.160 102 G HA2 -0.270 3.711 3.960 0.036 0.000 0.244 102 G HA3 -0.270 3.711 3.960 0.036 0.000 0.244 102 G C 0.356 175.258 174.900 0.003 0.000 1.022 102 G CA -0.152 44.945 45.100 -0.005 0.000 0.741 102 G HN 0.399 nan 8.290 nan 0.000 0.508 103 L N -0.083 121.152 121.223 0.019 0.000 3.030 103 L HA 0.350 4.711 4.340 0.036 0.000 0.252 103 L C 1.400 178.271 176.870 0.001 0.000 1.316 103 L CA -0.534 54.325 54.840 0.032 0.000 0.975 103 L CB 0.584 42.730 42.059 0.145 0.000 1.357 103 L HN 0.103 nan 8.230 nan 0.000 0.534 104 E N 0.606 120.799 120.200 -0.011 0.000 2.267 104 E HA -0.207 4.164 4.350 0.036 0.000 0.197 104 E C 1.860 178.419 176.600 -0.067 0.000 0.998 104 E CA 1.168 57.575 56.400 0.011 0.000 0.830 104 E CB -0.049 29.725 29.700 0.124 0.000 0.751 104 E HN 0.594 nan 8.360 nan 0.000 0.491 105 N N 0.056 118.645 118.700 -0.186 0.000 2.381 105 N HA -0.213 4.549 4.740 0.036 0.000 0.182 105 N C 0.812 176.072 175.510 -0.418 0.000 1.025 105 N CA 1.144 53.983 53.050 -0.352 0.000 0.888 105 N CB -0.386 37.786 38.487 -0.526 0.000 0.965 105 N HN 0.394 nan 8.380 nan 0.000 0.438 106 Y N 0.158 120.425 120.300 -0.055 0.000 2.485 106 Y HA 0.258 4.837 4.550 0.047 0.000 0.260 106 Y C 0.935 176.787 175.900 -0.080 0.000 1.173 106 Y CA -1.003 57.056 58.100 -0.067 0.000 1.252 106 Y CB 0.180 38.599 38.460 -0.068 0.000 1.123 106 Y HN 0.044 nan 8.280 nan 0.000 0.524 107 C N 1.765 121.073 119.300 0.014 0.000 2.653 107 C HA -0.017 4.465 4.460 0.036 0.000 0.421 107 C C 1.702 176.624 174.990 -0.112 0.000 1.334 107 C CA -0.149 58.845 59.018 -0.040 0.000 1.885 107 C CB 0.025 27.742 27.740 -0.039 0.000 2.645 107 C HN 0.500 nan 8.230 nan 0.000 0.601 108 D N 1.289 121.550 120.400 -0.231 0.000 2.310 108 D HA -0.032 4.630 4.640 0.036 0.000 0.212 108 D C 0.948 176.888 176.300 -0.600 0.000 0.965 108 D CA 1.338 55.081 54.000 -0.430 0.000 0.879 108 D CB -0.053 40.388 40.800 -0.599 0.000 0.921 108 D HN 0.723 nan 8.370 nan 0.000 0.510 109 H N -0.512 118.533 119.070 -0.042 0.000 2.492 109 H HA 0.142 4.721 4.556 0.038 0.000 0.264 109 H C 0.571 175.858 175.328 -0.069 0.000 1.150 109 H CA -0.369 55.651 56.048 -0.048 0.000 0.962 109 H CB 0.106 29.841 29.762 -0.046 0.000 1.766 109 H HN 0.089 nan 8.280 nan 0.000 0.589 110 M N 1.882 121.461 119.600 -0.036 0.000 2.228 110 M HA 0.081 4.582 4.480 0.036 0.000 0.351 110 M C -0.505 175.742 176.300 -0.088 0.000 1.233 110 M CA 0.607 55.861 55.300 -0.076 0.000 1.129 110 M CB 0.442 32.984 32.600 -0.097 0.000 1.604 110 M HN -0.003 nan 8.290 nan 0.000 0.457 111 T N 4.927 119.398 114.554 -0.138 0.000 2.738 111 T HA 0.464 4.835 4.350 0.036 0.000 0.298 111 T C 0.428 175.035 174.700 -0.156 0.000 0.962 111 T CA -0.463 61.558 62.100 -0.130 0.000 0.972 111 T CB 0.627 69.406 68.868 -0.149 0.000 0.928 111 T HN 0.831 nan 8.240 nan 0.000 0.474 112 G N 2.198 110.920 108.800 -0.131 0.000 2.527 112 G HA2 0.241 4.222 3.960 0.036 0.000 0.248 112 G HA3 0.241 4.222 3.960 0.036 0.000 0.248 112 G C 1.143 175.954 174.900 -0.147 0.000 1.231 112 G CA -0.582 44.417 45.100 -0.168 0.000 0.838 112 G HN 0.655 nan 8.290 nan 0.000 0.570 113 T N 0.118 114.579 114.554 -0.156 0.000 2.778 113 T HA -0.087 4.284 4.350 0.036 0.000 0.269 113 T C 0.243 174.961 174.700 0.029 0.000 1.050 113 T CA 2.107 64.175 62.100 -0.054 0.000 1.137 113 T CB -0.486 68.396 68.868 0.023 0.000 0.860 113 T HN 0.653 nan 8.240 nan 0.000 0.468 114 Y N -1.644 118.657 120.300 0.002 0.000 2.534 114 Y HA 0.554 5.127 4.550 0.037 0.000 0.345 114 Y C 0.239 176.134 175.900 -0.008 0.000 1.031 114 Y CA -2.143 55.940 58.100 -0.029 0.000 1.022 114 Y CB 0.564 38.968 38.460 -0.093 0.000 1.292 114 Y HN -0.023 nan 8.280 nan 0.000 0.459 115 N N 0.362 119.210 118.700 0.247 0.000 2.925 115 N HA -0.178 4.583 4.740 0.036 0.000 0.244 115 N C -1.100 174.460 175.510 0.083 0.000 1.000 115 N CA 0.935 54.082 53.050 0.161 0.000 0.895 115 N CB -0.641 37.935 38.487 0.148 0.000 1.119 115 N HN 0.698 nan 8.380 nan 0.000 0.569 116 S N 0.859 116.601 115.700 0.070 0.000 2.549 116 S HA 0.550 5.041 4.470 0.036 0.000 0.297 116 S C -2.382 172.255 174.600 0.062 0.000 1.115 116 S CA -0.863 57.358 58.200 0.035 0.000 1.059 116 S CB 2.228 65.419 63.200 -0.015 0.000 1.046 116 S HN 0.109 nan 8.310 nan 0.000 0.506 117 P HA 0.160 nan 4.420 nan 0.000 0.268 117 P C -0.543 176.776 177.300 0.031 0.000 1.205 117 P CA 0.085 63.218 63.100 0.056 0.000 0.771 117 P CB 0.651 32.376 31.700 0.042 0.000 0.858 118 T N 1.767 116.340 114.554 0.032 0.000 2.885 118 T HA 0.398 4.770 4.350 0.036 0.000 0.322 118 T C -2.131 172.577 174.700 0.013 0.000 1.387 118 T CA -1.594 60.513 62.100 0.010 0.000 1.041 118 T CB 1.422 70.287 68.868 -0.006 0.000 1.287 118 T HN 0.149 nan 8.240 nan 0.000 0.491 119 P HA 0.109 nan 4.420 nan 0.000 0.223 119 P C -0.190 177.114 177.300 0.007 0.000 1.151 119 P CA 0.442 63.549 63.100 0.012 0.000 0.787 119 P CB -0.056 31.651 31.700 0.012 0.000 0.788 120 D N 1.434 121.832 120.400 -0.002 0.000 2.414 120 D HA 0.067 4.729 4.640 0.036 0.000 0.242 120 D C 0.513 176.799 176.300 -0.022 0.000 1.129 120 D CA 0.273 54.266 54.000 -0.012 0.000 0.885 120 D CB 0.491 41.278 40.800 -0.022 0.000 1.198 120 D HN 0.209 nan 8.370 nan 0.000 0.437 121 E N 2.187 122.375 120.200 -0.020 0.000 2.415 121 E HA 0.064 4.436 4.350 0.036 0.000 0.262 121 E C -1.531 175.026 176.600 -0.072 0.000 1.038 121 E CA -1.091 55.295 56.400 -0.023 0.000 0.921 121 E CB 0.551 30.245 29.700 -0.010 0.000 0.950 121 E HN 0.310 nan 8.360 nan 0.000 0.438 122 P HA 0.114 nan 4.420 nan 0.000 0.249 122 P C 0.458 177.791 177.300 0.055 0.000 1.583 122 P CA 0.297 63.386 63.100 -0.019 0.000 0.988 122 P CB 0.423 32.130 31.700 0.010 0.000 1.530 123 G N 0.165 108.979 108.800 0.024 0.000 2.253 123 G HA2 -0.143 3.839 3.960 0.036 0.000 0.209 123 G HA3 -0.143 3.839 3.960 0.036 0.000 0.209 123 G C 0.075 175.065 174.900 0.150 0.000 0.997 123 G CA -0.130 45.031 45.100 0.102 0.000 0.640 123 G HN 0.690 nan 8.290 nan 0.000 0.496 124 H N 0.255 119.328 119.070 0.006 0.000 2.895 124 H HA 0.704 5.282 4.556 0.036 0.000 0.373 124 H C 0.189 175.518 175.328 0.001 0.000 1.174 124 H CA -0.104 55.944 56.048 -0.000 0.000 1.144 124 H CB 0.684 30.442 29.762 -0.006 0.000 1.793 124 H HN 0.443 nan 8.280 nan 0.000 0.551 125 T N 0.801 115.363 114.554 0.013 0.000 2.916 125 T HA 0.406 4.778 4.350 0.036 0.000 0.303 125 T C 0.462 175.148 174.700 -0.024 0.000 1.025 125 T CA -0.682 61.401 62.100 -0.029 0.000 1.142 125 T CB 0.219 69.092 68.868 0.008 0.000 0.947 125 T HN 0.412 nan 8.240 nan 0.000 0.544 126 L N 2.917 124.105 121.223 -0.059 0.000 2.313 126 L HA 0.607 4.968 4.340 0.036 0.000 0.283 126 L C 1.248 178.123 176.870 0.007 0.000 1.013 126 L CA -1.139 53.671 54.840 -0.050 0.000 0.816 126 L CB 1.488 43.488 42.059 -0.100 0.000 1.236 126 L HN 0.981 nan 8.230 nan 0.000 0.419 127 G N 1.303 110.111 108.800 0.014 0.000 2.485 127 G HA2 0.252 4.234 3.960 0.036 0.000 0.260 127 G HA3 0.252 4.234 3.960 0.036 0.000 0.260 127 G C 0.961 175.877 174.900 0.026 0.000 1.459 127 G CA 0.129 45.262 45.100 0.055 0.000 1.060 127 G HN 0.783 nan 8.290 nan 0.000 0.546 128 G N -1.831 107.006 108.800 0.062 0.000 2.848 128 G HA2 0.017 3.998 3.960 0.036 0.000 0.208 128 G HA3 0.017 3.998 3.960 0.036 0.000 0.208 128 G C 0.281 175.317 174.900 0.226 0.000 1.152 128 G CA -0.037 45.141 45.100 0.129 0.000 0.789 128 G HN 0.344 nan 8.290 nan 0.000 0.531 129 Y N 2.451 122.737 120.300 -0.023 0.000 3.040 129 Y HA 0.325 4.897 4.550 0.036 0.000 0.392 129 Y C 0.995 176.865 175.900 -0.048 0.000 1.105 129 Y CA -1.063 57.009 58.100 -0.047 0.000 1.950 129 Y CB -1.145 37.266 38.460 -0.082 0.000 2.014 129 Y HN 0.215 nan 8.280 nan 0.000 0.433 130 S N -2.433 113.332 115.700 0.109 0.000 2.671 130 S HA 0.368 4.860 4.470 0.036 0.000 0.277 130 S C 0.474 175.082 174.600 0.014 0.000 1.165 130 S CA -0.985 57.240 58.200 0.042 0.000 0.822 130 S CB 1.896 65.112 63.200 0.026 0.000 1.150 130 S HN 0.252 nan 8.310 nan 0.000 0.479 131 Q N -0.073 119.724 119.800 -0.005 0.000 2.187 131 Q HA 0.176 4.538 4.340 0.036 0.000 0.199 131 Q C 0.090 176.079 176.000 -0.018 0.000 0.957 131 Q CA 0.889 56.679 55.803 -0.020 0.000 0.857 131 Q CB 0.061 28.785 28.738 -0.023 0.000 0.929 131 Q HN 0.614 nan 8.270 nan 0.000 0.453 132 Q N -0.441 119.354 119.800 -0.008 0.000 2.456 132 Q HA 0.657 5.019 4.340 0.036 0.000 0.284 132 Q C -1.581 174.419 176.000 -0.001 0.000 1.061 132 Q CA -0.503 55.296 55.803 -0.008 0.000 0.799 132 Q CB 2.998 31.730 28.738 -0.010 0.000 1.445 132 Q HN 0.061 nan 8.270 nan 0.000 0.411 133 I N 0.318 120.888 120.570 -0.000 0.000 2.841 133 I HA 0.502 4.694 4.170 0.036 0.000 0.298 133 I C -1.763 174.355 176.117 0.001 0.000 1.304 133 I CA -0.976 60.327 61.300 0.004 0.000 1.019 133 I CB 2.208 40.218 38.000 0.016 0.000 1.282 133 I HN 0.410 nan 8.210 nan 0.000 0.432 134 V N 6.980 126.897 119.914 0.005 0.000 2.444 134 V HA 0.598 4.740 4.120 0.036 0.000 0.294 134 V C -0.641 175.468 176.094 0.026 0.000 1.022 134 V CA -0.510 61.796 62.300 0.010 0.000 0.850 134 V CB 1.631 33.459 31.823 0.009 0.000 0.992 134 V HN 0.444 nan 8.190 nan 0.000 0.426 135 V N 3.246 123.184 119.914 0.040 0.000 2.789 135 V HA 0.424 4.566 4.120 0.036 0.000 0.311 135 V C -0.203 175.983 176.094 0.152 0.000 1.073 135 V CA -0.895 61.458 62.300 0.089 0.000 0.921 135 V CB 2.016 33.890 31.823 0.085 0.000 1.009 135 V HN 0.914 nan 8.190 nan 0.000 0.426 136 H N 3.382 122.531 119.070 0.133 0.000 3.034 136 H HA 0.007 4.585 4.556 0.037 0.000 0.324 136 H C 1.363 176.816 175.328 0.207 0.000 1.015 136 H CA 1.026 57.186 56.048 0.187 0.000 1.429 136 H CB 1.127 31.056 29.762 0.279 0.000 1.429 136 H HN 0.975 nan 8.280 nan 0.000 0.585 137 E N 4.340 124.606 120.200 0.110 0.000 2.267 137 E HA -0.262 4.109 4.350 0.036 0.000 0.197 137 E C 1.934 178.703 176.600 0.281 0.000 0.998 137 E CA 1.208 57.740 56.400 0.219 0.000 0.830 137 E CB -0.091 29.718 29.700 0.181 0.000 0.751 137 E HN 0.658 nan 8.360 nan 0.000 0.491 138 R N 0.054 120.785 120.500 0.384 0.000 2.193 138 R HA -0.139 4.223 4.340 0.036 0.000 0.229 138 R C 0.640 176.686 176.300 -0.425 0.000 1.110 138 R CA 1.297 57.329 56.100 -0.113 0.000 0.988 138 R CB -0.067 29.968 30.300 -0.443 0.000 0.871 138 R HN 0.341 nan 8.270 nan 0.000 0.458 139 Y N -0.799 119.592 120.300 0.152 0.000 2.555 139 Y HA 0.283 4.854 4.550 0.035 0.000 0.259 139 Y C -0.167 175.763 175.900 0.051 0.000 1.179 139 Y CA -0.567 57.574 58.100 0.068 0.000 1.230 139 Y CB 0.915 39.392 38.460 0.028 0.000 1.146 139 Y HN -0.212 nan 8.280 nan 0.000 0.526 140 V N 2.815 122.814 119.914 0.143 0.000 2.427 140 V HA 0.271 4.412 4.120 0.036 0.000 0.286 140 V C -0.108 176.021 176.094 0.059 0.000 1.034 140 V CA -0.879 61.424 62.300 0.004 0.000 0.893 140 V CB 1.650 33.339 31.823 -0.223 0.000 0.982 140 V HN 0.032 nan 8.190 nan 0.000 0.452 141 L N 3.893 125.130 121.223 0.023 0.000 2.344 141 L HA 0.623 4.984 4.340 0.036 0.000 0.272 141 L C 0.035 176.985 176.870 0.133 0.000 1.035 141 L CA -0.700 54.209 54.840 0.114 0.000 0.807 141 L CB 1.481 43.581 42.059 0.068 0.000 1.237 141 L HN 0.626 nan 8.230 nan 0.000 0.442 142 R N 1.912 122.559 120.500 0.246 0.000 2.265 142 R HA 0.494 4.855 4.340 0.036 0.000 0.319 142 R C -0.759 175.633 176.300 0.154 0.000 1.006 142 R CA -0.398 55.861 56.100 0.264 0.000 0.880 142 R CB 0.458 30.931 30.300 0.289 0.000 1.077 142 R HN 0.350 nan 8.270 nan 0.000 0.454 143 I N 5.614 126.264 120.570 0.133 0.000 2.342 143 I HA 0.302 4.493 4.170 0.036 0.000 0.291 143 I C 0.903 177.104 176.117 0.140 0.000 1.010 143 I CA -0.273 61.110 61.300 0.138 0.000 1.308 143 I CB 1.432 39.499 38.000 0.110 0.000 1.400 143 I HN 0.628 nan 8.210 nan 0.000 0.488 144 R N 3.719 124.312 120.500 0.154 0.000 2.365 144 R HA 0.183 4.544 4.340 0.036 0.000 0.223 144 R C 0.482 176.820 176.300 0.063 0.000 0.899 144 R CA -0.124 56.024 56.100 0.080 0.000 1.059 144 R CB 0.008 30.320 30.300 0.020 0.000 1.086 144 R HN 0.578 nan 8.270 nan 0.000 0.522 145 H N 1.689 120.772 119.070 0.021 0.000 2.757 145 H HA 0.131 4.709 4.556 0.035 0.000 0.370 145 H C -1.877 173.462 175.328 0.018 0.000 1.172 145 H CA -1.214 54.843 56.048 0.014 0.000 1.426 145 H CB 0.321 30.094 29.762 0.017 0.000 1.438 145 H HN -0.196 nan 8.280 nan 0.000 0.612 146 P HA -0.042 nan 4.420 nan 0.000 0.269 146 P C 0.774 178.128 177.300 0.091 0.000 1.209 146 P CA -0.055 63.095 63.100 0.083 0.000 0.776 146 P CB 0.510 32.244 31.700 0.057 0.000 0.876 147 Q N 2.559 122.403 119.800 0.073 0.000 2.248 147 Q HA -0.265 4.096 4.340 0.036 0.000 0.208 147 Q C 1.296 177.337 176.000 0.068 0.000 0.984 147 Q CA 1.843 57.691 55.803 0.076 0.000 0.875 147 Q CB -0.648 28.132 28.738 0.069 0.000 0.910 147 Q HN 0.621 nan 8.270 nan 0.000 0.433 148 E N 0.688 120.920 120.200 0.053 0.000 2.333 148 E HA -0.210 4.162 4.350 0.036 0.000 0.198 148 E C 1.449 178.054 176.600 0.009 0.000 1.007 148 E CA 1.014 57.435 56.400 0.036 0.000 0.845 148 E CB -0.081 29.637 29.700 0.030 0.000 0.766 148 E HN 0.550 nan 8.360 nan 0.000 0.507 149 Q N 0.190 120.001 119.800 0.018 0.000 2.247 149 Q HA 0.222 4.583 4.340 0.036 0.000 0.204 149 Q C 1.832 177.784 176.000 -0.080 0.000 0.872 149 Q CA -0.307 55.485 55.803 -0.018 0.000 0.951 149 Q CB 0.347 29.115 28.738 0.049 0.000 1.099 149 Q HN 0.355 nan 8.270 nan 0.000 0.501 150 L N 0.263 121.459 121.223 -0.045 0.000 2.021 150 L HA -0.303 4.059 4.340 0.036 0.000 0.215 150 L C 2.360 179.139 176.870 -0.152 0.000 1.074 150 L CA 1.658 56.482 54.840 -0.027 0.000 0.760 150 L CB -0.470 41.677 42.059 0.147 0.000 0.889 150 L HN 0.321 nan 8.230 nan 0.000 0.433 151 A N -0.481 122.041 122.820 -0.498 0.000 1.908 151 A HA -0.195 4.146 4.320 0.036 0.000 0.218 151 A C 2.372 179.789 177.584 -0.278 0.000 1.181 151 A CA 1.804 53.406 52.037 -0.724 0.000 0.627 151 A CB -0.677 17.632 19.000 -1.152 0.000 0.818 151 A HN 0.484 nan 8.150 nan 0.000 0.445 152 A N -0.929 121.767 122.820 -0.207 0.000 2.119 152 A HA 0.189 4.530 4.320 0.036 0.000 0.217 152 A C 1.999 179.521 177.584 -0.102 0.000 1.153 152 A CA 1.356 53.330 52.037 -0.105 0.000 0.692 152 A CB -0.443 18.515 19.000 -0.069 0.000 0.799 152 A HN 0.346 nan 8.150 nan 0.000 0.458 153 V N -0.550 119.264 119.914 -0.166 0.000 2.788 153 V HA -0.112 4.030 4.120 0.036 0.000 0.251 153 V C 2.921 178.970 176.094 -0.076 0.000 1.068 153 V CA 1.183 63.352 62.300 -0.218 0.000 1.090 153 V CB -0.884 30.739 31.823 -0.334 0.000 0.710 153 V HN 0.587 nan 8.190 nan 0.000 0.467 154 A N 1.176 123.985 122.820 -0.018 0.000 1.896 154 A HA -0.222 4.119 4.320 0.036 0.000 0.220 154 A C 0.451 178.084 177.584 0.081 0.000 1.206 154 A CA 2.561 54.633 52.037 0.058 0.000 0.647 154 A CB -2.070 16.993 19.000 0.106 0.000 0.828 154 A HN 0.523 nan 8.150 nan 0.000 0.455 155 P HA -0.094 nan 4.420 nan 0.000 0.223 155 P C 1.216 178.573 177.300 0.096 0.000 1.144 155 P CA 0.687 63.863 63.100 0.127 0.000 0.783 155 P CB -0.154 31.642 31.700 0.160 0.000 0.771 156 L N -1.420 119.834 121.223 0.052 0.000 2.191 156 L HA -0.134 4.228 4.340 0.036 0.000 0.212 156 L C 1.992 178.880 176.870 0.030 0.000 1.103 156 L CA 0.867 55.726 54.840 0.031 0.000 0.769 156 L CB -0.884 41.176 42.059 0.001 0.000 0.908 156 L HN 0.026 nan 8.230 nan 0.000 0.438 157 L N -1.191 120.056 121.223 0.039 0.000 2.353 157 L HA -0.235 4.127 4.340 0.036 0.000 0.220 157 L C 2.060 178.933 176.870 0.006 0.000 1.133 157 L CA 1.299 56.156 54.840 0.028 0.000 0.798 157 L CB -1.035 41.054 42.059 0.050 0.000 0.922 157 L HN 0.530 nan 8.230 nan 0.000 0.445 158 C N -2.278 117.042 119.300 0.034 0.000 3.024 158 C HA 0.357 4.838 4.460 0.036 0.000 0.344 158 C C 2.846 177.865 174.990 0.049 0.000 2.031 158 C CA 0.568 59.586 59.018 -0.000 0.000 1.998 158 C CB -0.345 27.399 27.740 0.006 0.000 1.929 158 C HN 0.391 nan 8.230 nan 0.000 0.660 159 A N 1.037 123.919 122.820 0.103 0.000 1.917 159 A HA 0.058 4.400 4.320 0.036 0.000 0.219 159 A C 2.229 179.861 177.584 0.080 0.000 1.182 159 A CA 2.772 54.876 52.037 0.112 0.000 0.633 159 A CB -1.520 17.578 19.000 0.163 0.000 0.819 159 A HN 0.913 nan 8.150 nan 0.000 0.448 160 G N -0.196 108.644 108.800 0.068 0.000 2.453 160 G HA2 -0.160 3.822 3.960 0.036 0.000 0.215 160 G HA3 -0.160 3.822 3.960 0.036 0.000 0.215 160 G C 1.481 176.436 174.900 0.092 0.000 1.201 160 G CA 1.158 46.295 45.100 0.061 0.000 0.784 160 G HN 0.497 nan 8.290 nan 0.000 0.545 161 I N 1.206 121.812 120.570 0.060 0.000 2.361 161 I HA -0.087 4.105 4.170 0.036 0.000 0.251 161 I C 2.699 178.882 176.117 0.110 0.000 1.133 161 I CA 1.736 63.087 61.300 0.086 0.000 1.413 161 I CB -0.543 37.470 38.000 0.020 0.000 1.073 161 I HN 0.113 nan 8.210 nan 0.000 0.424 162 T N -0.201 114.395 114.554 0.070 0.000 2.803 162 T HA -0.166 4.206 4.350 0.036 0.000 0.269 162 T C 1.720 176.481 174.700 0.102 0.000 1.052 162 T CA 2.074 64.213 62.100 0.066 0.000 1.136 162 T CB -0.552 68.343 68.868 0.044 0.000 0.864 162 T HN 0.665 nan 8.240 nan 0.000 0.467 163 T N -1.355 113.269 114.554 0.117 0.000 3.039 163 T HA 0.083 4.455 4.350 0.036 0.000 0.250 163 T C 1.739 176.536 174.700 0.162 0.000 1.052 163 T CA 0.068 62.243 62.100 0.126 0.000 1.125 163 T CB -0.620 68.301 68.868 0.088 0.000 0.908 163 T HN 0.369 nan 8.240 nan 0.000 0.473 164 Y N 2.182 122.509 120.300 0.045 0.000 2.145 164 Y HA -0.064 4.512 4.550 0.043 0.000 0.286 164 Y C 2.919 178.834 175.900 0.025 0.000 1.145 164 Y CA 1.575 59.685 58.100 0.017 0.000 1.148 164 Y CB -0.614 37.844 38.460 -0.003 0.000 0.981 164 Y HN 0.275 nan 8.280 nan 0.000 0.507 165 S N 0.324 116.142 115.700 0.195 0.000 2.353 165 S HA -0.137 4.354 4.470 0.036 0.000 0.222 165 S C -0.379 174.271 174.600 0.083 0.000 1.035 165 S CA 1.872 60.140 58.200 0.112 0.000 1.025 165 S CB -1.334 61.940 63.200 0.124 0.000 0.902 165 S HN 0.476 nan 8.310 nan 0.000 0.440 166 P HA -0.019 nan 4.420 nan 0.000 0.219 166 P C 1.568 179.006 177.300 0.229 0.000 1.150 166 P CA 0.861 64.207 63.100 0.410 0.000 0.814 166 P CB -0.202 31.813 31.700 0.525 0.000 0.787 167 L N -0.907 120.376 121.223 0.101 0.000 2.046 167 L HA -0.132 4.230 4.340 0.036 0.000 0.208 167 L C 2.987 179.736 176.870 -0.203 0.000 1.077 167 L CA 1.387 56.217 54.840 -0.017 0.000 0.747 167 L CB -0.586 41.454 42.059 -0.033 0.000 0.896 167 L HN -0.116 nan 8.230 nan 0.000 0.432 168 R N -1.111 119.210 120.500 -0.299 0.000 2.073 168 R HA -0.118 4.243 4.340 0.036 0.000 0.229 168 R C 2.168 178.329 176.300 -0.231 0.000 1.120 168 R CA 1.116 57.018 56.100 -0.330 0.000 0.967 168 R CB -1.023 29.024 30.300 -0.421 0.000 0.862 168 R HN 0.493 nan 8.270 nan 0.000 0.436 169 H N -1.072 117.818 119.070 -0.300 0.000 2.352 169 H HA -0.134 4.446 4.556 0.041 0.000 0.299 169 H C 0.567 175.507 175.328 -0.646 0.000 1.097 169 H CA 1.116 56.876 56.048 -0.479 0.000 1.311 169 H CB 0.200 29.588 29.762 -0.624 0.000 1.377 169 H HN 0.236 nan 8.280 nan 0.000 0.504 170 W N 1.461 122.469 121.300 -0.485 0.000 3.305 170 W HA 0.105 4.740 4.660 -0.042 0.000 0.392 170 W C 0.091 176.323 176.519 -0.479 0.000 1.121 170 W CA -0.008 56.955 57.345 -0.638 0.000 1.909 170 W CB -0.071 28.655 29.460 -1.223 0.000 1.065 170 W HN 0.395 nan 8.180 nan 0.000 0.714 171 Q N -0.405 119.240 119.800 -0.257 0.000 2.439 171 Q HA -0.198 4.163 4.340 0.036 0.000 0.325 171 Q C 0.395 176.334 176.000 -0.101 0.000 1.372 171 Q CA 0.499 56.197 55.803 -0.176 0.000 0.909 171 Q CB -1.812 26.835 28.738 -0.151 0.000 1.167 171 Q HN 0.207 nan 8.270 nan 0.000 0.418 172 A N 0.315 123.076 122.820 -0.097 0.000 2.477 172 A HA 0.687 5.029 4.320 0.036 0.000 0.246 172 A C 0.975 178.545 177.584 -0.023 0.000 1.078 172 A CA 0.878 52.916 52.037 0.001 0.000 0.770 172 A CB 0.702 19.733 19.000 0.052 0.000 1.011 172 A HN 0.809 nan 8.150 nan 0.000 0.494 173 G N 1.224 110.035 108.800 0.019 0.000 2.321 173 G HA2 0.485 4.467 3.960 0.036 0.000 0.296 173 G HA3 0.485 4.467 3.960 0.036 0.000 0.296 173 G C -3.514 171.404 174.900 0.031 0.000 1.287 173 G CA -0.736 44.368 45.100 0.006 0.000 0.846 173 G HN 0.489 nan 8.290 nan 0.000 0.508 174 P HA 0.318 nan 4.420 nan 0.000 0.264 174 P C 1.006 178.326 177.300 0.034 0.000 1.183 174 P CA 2.239 65.359 63.100 0.032 0.000 0.763 174 P CB 0.843 32.557 31.700 0.023 0.000 0.807 175 G N 1.123 109.948 108.800 0.043 0.000 2.176 175 G HA2 -0.199 3.783 3.960 0.036 0.000 0.253 175 G HA3 -0.199 3.783 3.960 0.036 0.000 0.253 175 G C -0.005 174.917 174.900 0.037 0.000 0.979 175 G CA -0.114 45.005 45.100 0.030 0.000 0.641 175 G HN 0.490 nan 8.290 nan 0.000 0.530 176 K N 0.364 120.803 120.400 0.064 0.000 2.182 176 K HA 0.521 4.863 4.320 0.036 0.000 0.262 176 K C -0.216 176.458 176.600 0.124 0.000 0.957 176 K CA -0.817 55.523 56.287 0.088 0.000 0.842 176 K CB 2.033 34.595 32.500 0.105 0.000 1.099 176 K HN 0.271 nan 8.250 nan 0.000 0.438 177 K N 2.375 122.841 120.400 0.109 0.000 2.281 177 K HA 0.309 4.650 4.320 0.036 0.000 0.272 177 K C -1.005 175.777 176.600 0.303 0.000 1.048 177 K CA -0.492 55.859 56.287 0.107 0.000 0.898 177 K CB 0.794 33.195 32.500 -0.165 0.000 1.128 177 K HN 0.240 nan 8.250 nan 0.000 0.460 178 V N 3.035 123.186 119.914 0.395 0.000 2.495 178 V HA 0.539 4.681 4.120 0.036 0.000 0.298 178 V C 0.407 176.794 176.094 0.489 0.000 1.031 178 V CA -0.885 61.685 62.300 0.450 0.000 0.871 178 V CB 1.749 33.769 31.823 0.329 0.000 0.988 178 V HN 0.912 nan 8.190 nan 0.000 0.432 179 G N 2.580 111.541 108.800 0.268 0.000 2.400 179 G HA2 0.634 4.616 3.960 0.036 0.000 0.333 179 G HA3 0.634 4.616 3.960 0.036 0.000 0.333 179 G C -1.276 173.589 174.900 -0.058 0.000 1.143 179 G CA -0.516 44.638 45.100 0.089 0.000 0.914 179 G HN 0.558 nan 8.290 nan 0.000 0.480 180 V N 1.934 121.887 119.914 0.065 0.000 2.443 180 V HA 0.325 4.467 4.120 0.036 0.000 0.293 180 V C -0.263 175.844 176.094 0.022 0.000 1.021 180 V CA -0.661 61.618 62.300 -0.035 0.000 0.848 180 V CB 1.651 33.470 31.823 -0.006 0.000 0.998 180 V HN 0.570 nan 8.190 nan 0.000 0.424 181 V N 3.967 123.780 119.914 -0.168 0.000 2.383 181 V HA 0.915 5.057 4.120 0.036 0.000 0.275 181 V C 0.638 176.657 176.094 -0.125 0.000 1.036 181 V CA 0.333 62.521 62.300 -0.188 0.000 0.889 181 V CB 0.823 32.274 31.823 -0.621 0.000 0.985 181 V HN 1.309 nan 8.190 nan 0.000 0.459 182 G N 5.097 113.882 108.800 -0.025 0.000 2.911 182 G HA2 -0.054 3.927 3.960 0.036 0.000 0.686 182 G HA3 -0.054 3.927 3.960 0.036 0.000 0.686 182 G C -0.883 174.017 174.900 -0.001 0.000 1.136 182 G CA -0.865 44.224 45.100 -0.019 0.000 0.764 182 G HN 0.576 nan 8.290 nan 0.000 0.626 183 I N 2.688 123.274 120.570 0.026 0.000 3.158 183 I HA 0.386 4.578 4.170 0.036 0.000 0.344 183 I C 1.272 177.439 176.117 0.082 0.000 1.459 183 I CA 0.413 61.722 61.300 0.016 0.000 0.956 183 I CB -0.290 37.736 38.000 0.043 0.000 1.793 183 I HN 0.768 nan 8.210 nan 0.000 0.522 184 G N 0.494 109.344 108.800 0.084 0.000 2.890 184 G HA2 0.500 4.481 3.960 0.036 0.000 0.189 184 G HA3 0.500 4.481 3.960 0.036 0.000 0.189 184 G C 0.985 175.996 174.900 0.186 0.000 1.342 184 G CA 0.172 45.370 45.100 0.162 0.000 1.026 184 G HN 0.262 nan 8.290 nan 0.000 0.579 185 G N -0.382 108.545 108.800 0.212 0.000 2.459 185 G HA2 -0.162 3.819 3.960 0.036 0.000 0.217 185 G HA3 -0.162 3.819 3.960 0.036 0.000 0.217 185 G C 1.739 176.837 174.900 0.329 0.000 1.183 185 G CA 0.984 46.251 45.100 0.277 0.000 0.776 185 G HN 0.329 nan 8.290 nan 0.000 0.552 186 L N 0.578 121.905 121.223 0.174 0.000 2.044 186 L HA 0.068 4.430 4.340 0.036 0.000 0.205 186 L C 3.236 180.141 176.870 0.058 0.000 1.075 186 L CA 0.936 55.836 54.840 0.101 0.000 0.747 186 L CB -0.773 41.312 42.059 0.042 0.000 0.903 186 L HN 0.336 nan 8.230 nan 0.000 0.435 187 G N -0.193 108.632 108.800 0.042 0.000 2.440 187 G HA2 -0.332 3.650 3.960 0.036 0.000 0.218 187 G HA3 -0.332 3.650 3.960 0.036 0.000 0.218 187 G C 1.495 176.377 174.900 -0.030 0.000 1.154 187 G CA 1.094 46.190 45.100 -0.006 0.000 0.767 187 G HN 0.575 nan 8.290 nan 0.000 0.552 188 H N -0.299 118.655 119.070 -0.193 0.000 2.421 188 H HA 0.036 4.614 4.556 0.037 0.000 0.298 188 H C 2.185 177.436 175.328 -0.127 0.000 1.087 188 H CA 1.405 57.268 56.048 -0.308 0.000 1.330 188 H CB -0.314 29.055 29.762 -0.656 0.000 1.388 188 H HN 0.216 nan 8.280 nan 0.000 0.526 189 M N 0.949 120.255 119.600 -0.489 0.000 2.236 189 M HA 0.058 4.559 4.480 0.036 0.000 0.266 189 M C 2.715 178.946 176.300 -0.116 0.000 1.070 189 M CA 1.058 56.130 55.300 -0.380 0.000 1.137 189 M CB -1.377 31.096 32.600 -0.211 0.000 1.378 189 M HN 0.464 nan 8.290 nan 0.000 0.426 190 G N 0.349 109.115 108.800 -0.057 0.000 2.418 190 G HA2 -0.156 3.825 3.960 0.036 0.000 0.217 190 G HA3 -0.156 3.825 3.960 0.036 0.000 0.217 190 G C 1.683 176.590 174.900 0.012 0.000 1.158 190 G CA 0.559 45.661 45.100 0.004 0.000 0.771 190 G HN 0.430 nan 8.290 nan 0.000 0.545 191 I N 0.205 120.760 120.570 -0.024 0.000 2.202 191 I HA -0.121 4.070 4.170 0.036 0.000 0.242 191 I C 2.814 178.950 176.117 0.030 0.000 1.091 191 I CA 1.172 62.468 61.300 -0.007 0.000 1.368 191 I CB -0.209 37.758 38.000 -0.054 0.000 1.058 191 I HN 0.094 nan 8.210 nan 0.000 0.410 192 K N 0.814 121.208 120.400 -0.010 0.000 2.044 192 K HA -0.175 4.166 4.320 0.036 0.000 0.210 192 K C 2.090 178.767 176.600 0.127 0.000 1.049 192 K CA 1.468 57.783 56.287 0.046 0.000 0.927 192 K CB -0.249 32.237 32.500 -0.024 0.000 0.713 192 K HN 0.272 nan 8.250 nan 0.000 0.443 193 L N 0.092 121.384 121.223 0.115 0.000 2.072 193 L HA -0.114 4.247 4.340 0.036 0.000 0.205 193 L C 2.587 179.542 176.870 0.141 0.000 1.079 193 L CA 0.962 55.912 54.840 0.184 0.000 0.752 193 L CB -0.552 41.628 42.059 0.202 0.000 0.906 193 L HN 0.202 nan 8.230 nan 0.000 0.436 194 A N -0.401 122.487 122.820 0.114 0.000 1.933 194 A HA -0.295 4.047 4.320 0.036 0.000 0.218 194 A C 2.130 179.783 177.584 0.116 0.000 1.175 194 A CA 1.998 54.098 52.037 0.105 0.000 0.628 194 A CB -0.805 18.267 19.000 0.121 0.000 0.814 194 A HN 0.531 nan 8.150 nan 0.000 0.444 195 H N 0.025 119.119 119.070 0.040 0.000 2.326 195 H HA 0.092 4.670 4.556 0.036 0.000 0.301 195 H C 2.094 177.444 175.328 0.036 0.000 1.081 195 H CA 1.845 57.907 56.048 0.024 0.000 1.334 195 H CB -0.325 29.439 29.762 0.004 0.000 1.385 195 H HN 0.355 nan 8.280 nan 0.000 0.504 196 A N 0.414 123.210 122.820 -0.041 0.000 2.019 196 A HA -0.111 4.230 4.320 0.036 0.000 0.219 196 A C 2.325 179.906 177.584 -0.005 0.000 1.164 196 A CA 1.573 53.549 52.037 -0.102 0.000 0.644 196 A CB -0.629 18.390 19.000 0.033 0.000 0.805 196 A HN 0.550 nan 8.150 nan 0.000 0.449 197 M N -1.489 118.147 119.600 0.060 0.000 2.619 197 M HA 0.105 4.607 4.480 0.036 0.000 0.251 197 M C 1.411 177.707 176.300 -0.006 0.000 1.106 197 M CA 0.918 56.235 55.300 0.029 0.000 1.086 197 M CB 0.100 32.668 32.600 -0.053 0.000 1.465 197 M HN 0.647 nan 8.290 nan 0.000 0.506 198 G N 0.425 109.196 108.800 -0.049 0.000 2.157 198 G HA2 -0.178 3.803 3.960 0.036 0.000 0.239 198 G HA3 -0.178 3.803 3.960 0.036 0.000 0.239 198 G C 0.147 175.056 174.900 0.016 0.000 0.982 198 G CA -0.002 45.074 45.100 -0.041 0.000 0.650 198 G HN 0.670 nan 8.290 nan 0.000 0.527 199 A N 0.065 122.913 122.820 0.047 0.000 2.287 199 A HA 0.616 4.958 4.320 0.036 0.000 0.273 199 A C 0.406 178.074 177.584 0.139 0.000 1.091 199 A CA -0.056 52.044 52.037 0.105 0.000 0.817 199 A CB 0.300 19.378 19.000 0.129 0.000 1.069 199 A HN 0.816 nan 8.150 nan 0.000 0.492 200 H N 1.284 120.403 119.070 0.082 0.000 2.782 200 H HA 0.425 5.002 4.556 0.035 0.000 0.285 200 H C -1.187 174.206 175.328 0.109 0.000 1.093 200 H CA -0.010 56.086 56.048 0.080 0.000 1.410 200 H CB 0.434 30.220 29.762 0.040 0.000 1.439 200 H HN 0.249 nan 8.280 nan 0.000 0.469 201 V N 6.763 126.623 119.914 -0.089 0.000 2.394 201 V HA 0.179 4.321 4.120 0.036 0.000 0.282 201 V C 0.044 176.129 176.094 -0.014 0.000 1.031 201 V CA -0.764 61.557 62.300 0.034 0.000 0.881 201 V CB 1.555 33.404 31.823 0.043 0.000 0.982 201 V HN 0.505 nan 8.190 nan 0.000 0.451 202 V N 4.279 124.276 119.914 0.138 0.000 2.409 202 V HA 0.733 4.874 4.120 0.036 0.000 0.291 202 V C 0.397 176.424 176.094 -0.111 0.000 1.020 202 V CA -0.534 61.766 62.300 -0.000 0.000 0.848 202 V CB 1.564 33.459 31.823 0.120 0.000 0.990 202 V HN 0.985 nan 8.190 nan 0.000 0.430 203 A N 5.117 127.812 122.820 -0.209 0.000 2.306 203 A HA 0.890 5.232 4.320 0.036 0.000 0.314 203 A C -1.001 176.408 177.584 -0.292 0.000 1.164 203 A CA -0.248 51.710 52.037 -0.132 0.000 0.822 203 A CB 0.439 19.393 19.000 -0.078 0.000 1.130 203 A HN 0.621 nan 8.150 nan 0.000 0.496 204 F N 0.681 120.621 119.950 -0.017 0.000 2.482 204 F HA 0.631 5.180 4.527 0.037 0.000 0.331 204 F C 0.747 176.570 175.800 0.038 0.000 1.115 204 F CA -0.113 57.911 58.000 0.040 0.000 0.955 204 F CB 2.591 41.671 39.000 0.133 0.000 1.136 204 F HN 0.566 nan 8.300 nan 0.000 0.452 205 T N -0.323 114.351 114.554 0.199 0.000 2.901 205 T HA 0.413 4.785 4.350 0.036 0.000 0.293 205 T C 0.547 175.337 174.700 0.149 0.000 1.084 205 T CA -0.261 61.923 62.100 0.140 0.000 1.008 205 T CB 1.458 70.376 68.868 0.084 0.000 1.170 205 T HN 0.703 nan 8.240 nan 0.000 0.509 206 T N -0.515 114.112 114.554 0.121 0.000 3.069 206 T HA 0.370 4.742 4.350 0.036 0.000 0.252 206 T C 0.454 175.203 174.700 0.082 0.000 1.053 206 T CA 0.095 62.261 62.100 0.110 0.000 0.964 206 T CB -0.288 68.646 68.868 0.111 0.000 1.005 206 T HN 0.694 nan 8.240 nan 0.000 0.532 207 S N -0.305 115.439 115.700 0.073 0.000 2.546 207 S HA 0.502 4.994 4.470 0.036 0.000 0.274 207 S C 0.265 174.895 174.600 0.050 0.000 1.121 207 S CA -0.844 57.390 58.200 0.058 0.000 0.887 207 S CB 2.151 65.384 63.200 0.055 0.000 1.094 207 S HN -0.081 nan 8.310 nan 0.000 0.474 208 E N 1.513 121.738 120.200 0.041 0.000 2.268 208 E HA -0.050 4.321 4.350 0.036 0.000 0.195 208 E C 2.123 178.743 176.600 0.033 0.000 0.995 208 E CA 1.256 57.676 56.400 0.034 0.000 0.836 208 E CB -0.587 29.130 29.700 0.028 0.000 0.763 208 E HN 0.814 nan 8.360 nan 0.000 0.491 209 A N 1.450 124.292 122.820 0.036 0.000 1.978 209 A HA -0.195 4.147 4.320 0.036 0.000 0.220 209 A C 1.845 179.454 177.584 0.042 0.000 1.170 209 A CA 1.443 53.501 52.037 0.035 0.000 0.636 209 A CB -0.207 18.814 19.000 0.035 0.000 0.810 209 A HN 0.115 nan 8.150 nan 0.000 0.448 210 K N -1.073 119.358 120.400 0.052 0.000 2.387 210 K HA 0.144 4.486 4.320 0.036 0.000 0.198 210 K C 1.761 178.391 176.600 0.050 0.000 1.022 210 K CA -0.023 56.303 56.287 0.066 0.000 1.128 210 K CB 0.240 32.791 32.500 0.086 0.000 0.853 210 K HN 0.456 nan 8.250 nan 0.000 0.523 211 R N 1.761 122.282 120.500 0.034 0.000 2.070 211 R HA -0.140 4.221 4.340 0.036 0.000 0.233 211 R C 1.505 177.812 176.300 0.013 0.000 1.137 211 R CA 1.480 57.590 56.100 0.017 0.000 0.945 211 R CB 0.174 30.482 30.300 0.014 0.000 0.845 211 R HN 0.078 nan 8.270 nan 0.000 0.430 212 E N 0.329 120.541 120.200 0.020 0.000 2.110 212 E HA -0.153 4.218 4.350 0.036 0.000 0.193 212 E C 1.865 178.482 176.600 0.028 0.000 0.988 212 E CA 1.231 57.642 56.400 0.018 0.000 0.804 212 E CB -0.252 29.460 29.700 0.019 0.000 0.745 212 E HN 0.475 nan 8.360 nan 0.000 0.458 213 A N 1.470 124.323 122.820 0.054 0.000 1.902 213 A HA -0.118 4.223 4.320 0.036 0.000 0.217 213 A C 2.422 180.038 177.584 0.054 0.000 1.181 213 A CA 2.099 54.195 52.037 0.098 0.000 0.623 213 A CB -0.546 18.562 19.000 0.179 0.000 0.818 213 A HN 0.271 nan 8.150 nan 0.000 0.443 214 A N -0.473 122.357 122.820 0.017 0.000 1.898 214 A HA -0.124 4.218 4.320 0.036 0.000 0.216 214 A C 2.118 179.672 177.584 -0.051 0.000 1.181 214 A CA 1.701 53.720 52.037 -0.031 0.000 0.620 214 A CB -0.338 18.642 19.000 -0.033 0.000 0.819 214 A HN 0.357 nan 8.150 nan 0.000 0.442 215 K N -0.073 120.304 120.400 -0.038 0.000 2.026 215 K HA -0.093 4.249 4.320 0.036 0.000 0.208 215 K C 2.270 178.834 176.600 -0.061 0.000 1.048 215 K CA 1.383 57.637 56.287 -0.054 0.000 0.929 215 K CB -0.811 31.669 32.500 -0.034 0.000 0.713 215 K HN 0.445 nan 8.250 nan 0.000 0.439 216 A N 1.239 124.044 122.820 -0.026 0.000 1.978 216 A HA -0.122 4.220 4.320 0.036 0.000 0.220 216 A C 2.225 179.791 177.584 -0.029 0.000 1.170 216 A CA 1.220 53.249 52.037 -0.014 0.000 0.636 216 A CB -0.569 18.448 19.000 0.028 0.000 0.810 216 A HN 0.212 nan 8.150 nan 0.000 0.448 217 L N -1.962 119.234 121.223 -0.045 0.000 2.395 217 L HA 0.120 4.482 4.340 0.036 0.000 0.218 217 L C 1.731 178.527 176.870 -0.123 0.000 1.130 217 L CA 0.792 55.594 54.840 -0.064 0.000 0.826 217 L CB -0.004 41.995 42.059 -0.100 0.000 0.941 217 L HN 0.608 nan 8.230 nan 0.000 0.451 218 G N -1.107 107.577 108.800 -0.194 0.000 2.198 218 G HA2 -0.119 3.863 3.960 0.036 0.000 0.156 218 G HA3 -0.119 3.863 3.960 0.036 0.000 0.156 218 G C 0.252 174.951 174.900 -0.335 0.000 1.012 218 G CA -0.264 44.588 45.100 -0.412 0.000 0.692 218 G HN 0.360 nan 8.290 nan 0.000 0.492 219 A N 0.518 123.228 122.820 -0.183 0.000 2.450 219 A HA 0.550 4.892 4.320 0.036 0.000 0.255 219 A C 1.143 178.632 177.584 -0.159 0.000 1.096 219 A CA 0.699 52.652 52.037 -0.140 0.000 0.778 219 A CB 0.329 19.265 19.000 -0.107 0.000 1.031 219 A HN 0.175 nan 8.150 nan 0.000 0.494 220 D N 1.167 121.450 120.400 -0.196 0.000 2.194 220 D HA 0.004 4.666 4.640 0.036 0.000 0.204 220 D C 0.255 176.474 176.300 -0.134 0.000 0.964 220 D CA 1.290 55.157 54.000 -0.222 0.000 0.846 220 D CB 0.459 40.959 40.800 -0.500 0.000 0.962 220 D HN 0.775 nan 8.370 nan 0.000 0.490 221 E N -0.346 119.784 120.200 -0.117 0.000 2.383 221 E HA 0.503 4.874 4.350 0.036 0.000 0.275 221 E C -1.257 175.278 176.600 -0.109 0.000 0.918 221 E CA -0.689 55.684 56.400 -0.043 0.000 0.764 221 E CB 3.425 33.167 29.700 0.071 0.000 1.252 221 E HN -0.273 nan 8.360 nan 0.000 0.449 222 V N 1.603 121.457 119.914 -0.101 0.000 2.709 222 V HA 0.470 4.612 4.120 0.036 0.000 0.308 222 V C -0.821 175.176 176.094 -0.160 0.000 1.062 222 V CA -0.788 61.420 62.300 -0.153 0.000 0.901 222 V CB 2.015 33.790 31.823 -0.081 0.000 1.003 222 V HN 0.409 nan 8.190 nan 0.000 0.425 223 V N 3.214 122.960 119.914 -0.280 0.000 2.588 223 V HA 0.474 4.615 4.120 0.036 0.000 0.304 223 V C -0.278 175.804 176.094 -0.020 0.000 1.042 223 V CA -0.794 61.401 62.300 -0.174 0.000 0.877 223 V CB 2.201 33.814 31.823 -0.349 0.000 0.996 223 V HN 0.875 nan 8.190 nan 0.000 0.425 224 N N 2.538 121.267 118.700 0.048 0.000 2.437 224 N HA 0.062 4.824 4.740 0.036 0.000 0.243 224 N C 1.295 176.879 175.510 0.123 0.000 1.041 224 N CA 0.363 53.464 53.050 0.085 0.000 0.940 224 N CB 1.661 40.184 38.487 0.060 0.000 1.133 224 N HN 0.782 nan 8.380 nan 0.000 0.506 225 S N 3.600 119.413 115.700 0.190 0.000 2.537 225 S HA -0.068 4.424 4.470 0.036 0.000 0.240 225 S C 1.277 175.907 174.600 0.049 0.000 0.981 225 S CA 0.638 58.925 58.200 0.145 0.000 0.948 225 S CB -0.041 63.286 63.200 0.211 0.000 0.759 225 S HN 0.609 nan 8.310 nan 0.000 0.531 226 R N 1.091 121.629 120.500 0.063 0.000 2.297 226 R HA 0.229 4.590 4.340 0.036 0.000 0.197 226 R C -0.458 175.858 176.300 0.027 0.000 0.943 226 R CA 0.088 56.211 56.100 0.038 0.000 1.038 226 R CB -0.086 30.240 30.300 0.045 0.000 0.957 226 R HN 0.348 nan 8.270 nan 0.000 0.484 227 N N 0.820 119.542 118.700 0.037 0.000 2.527 227 N HA 0.151 4.913 4.740 0.036 0.000 0.236 227 N C 0.355 175.883 175.510 0.030 0.000 0.999 227 N CA -0.061 53.008 53.050 0.032 0.000 0.935 227 N CB 1.739 40.250 38.487 0.039 0.000 1.132 227 N HN 0.030 nan 8.380 nan 0.000 0.511 228 A N 2.174 125.004 122.820 0.015 0.000 1.948 228 A HA -0.212 4.130 4.320 0.036 0.000 0.220 228 A C 1.558 179.156 177.584 0.024 0.000 1.177 228 A CA 1.468 53.512 52.037 0.010 0.000 0.636 228 A CB -0.078 18.923 19.000 0.002 0.000 0.815 228 A HN 0.536 nan 8.150 nan 0.000 0.449 229 D N -0.504 119.911 120.400 0.025 0.000 2.117 229 D HA -0.137 4.525 4.640 0.036 0.000 0.197 229 D C 1.895 178.221 176.300 0.043 0.000 0.987 229 D CA 1.500 55.515 54.000 0.026 0.000 0.829 229 D CB -0.336 40.475 40.800 0.018 0.000 0.961 229 D HN 0.669 nan 8.370 nan 0.000 0.460 230 E N 0.066 120.304 120.200 0.064 0.000 2.072 230 E HA -0.109 4.263 4.350 0.036 0.000 0.191 230 E C 2.243 178.961 176.600 0.197 0.000 0.985 230 E CA 0.618 57.083 56.400 0.109 0.000 0.801 230 E CB 0.035 29.796 29.700 0.101 0.000 0.750 230 E HN 0.180 nan 8.360 nan 0.000 0.452 231 M N 0.290 119.986 119.600 0.161 0.000 2.132 231 M HA -0.091 4.411 4.480 0.036 0.000 0.263 231 M C 2.518 178.927 176.300 0.181 0.000 1.065 231 M CA 1.152 56.570 55.300 0.196 0.000 1.122 231 M CB -0.959 31.670 32.600 0.049 0.000 1.365 231 M HN 0.096 nan 8.290 nan 0.000 0.411 232 A N 0.304 123.179 122.820 0.092 0.000 2.024 232 A HA -0.013 4.328 4.320 0.036 0.000 0.220 232 A C 2.305 179.910 177.584 0.036 0.000 1.164 232 A CA 1.853 53.925 52.037 0.058 0.000 0.643 232 A CB -0.805 18.211 19.000 0.027 0.000 0.806 232 A HN 0.512 nan 8.150 nan 0.000 0.451 233 A N -1.784 121.036 122.820 -0.000 0.000 2.172 233 A HA -0.084 4.258 4.320 0.036 0.000 0.216 233 A C 1.487 178.885 177.584 -0.310 0.000 1.154 233 A CA 1.101 53.041 52.037 -0.161 0.000 0.701 233 A CB -0.561 18.299 19.000 -0.234 0.000 0.789 233 A HN 0.672 nan 8.150 nan 0.000 0.465 234 H N -1.642 117.493 119.070 0.108 0.000 2.581 234 H HA 0.203 4.780 4.556 0.036 0.000 0.275 234 H C -0.185 175.242 175.328 0.165 0.000 1.126 234 H CA -0.728 55.410 56.048 0.150 0.000 1.097 234 H CB 0.049 30.037 29.762 0.376 0.000 1.626 234 H HN 0.371 nan 8.280 nan 0.000 0.565 235 L N 2.013 123.336 121.223 0.166 0.000 2.559 235 L HA -0.074 4.287 4.340 0.036 0.000 0.282 235 L C 0.611 177.547 176.870 0.110 0.000 1.232 235 L CA 0.424 55.340 54.840 0.128 0.000 0.885 235 L CB 0.209 42.308 42.059 0.067 0.000 1.131 235 L HN 0.198 nan 8.230 nan 0.000 0.498 236 K N 2.321 122.793 120.400 0.120 0.000 3.311 236 K HA -0.239 4.103 4.320 0.036 0.000 0.270 236 K C 0.659 177.306 176.600 0.079 0.000 0.927 236 K CA 0.816 57.159 56.287 0.093 0.000 0.706 236 K CB -1.826 30.702 32.500 0.047 0.000 1.418 236 K HN 0.853 nan 8.250 nan 0.000 0.459 237 S N -1.423 114.345 115.700 0.112 0.000 2.649 237 S HA 0.204 4.696 4.470 0.036 0.000 0.246 237 S C 0.180 174.714 174.600 -0.110 0.000 1.057 237 S CA -0.672 57.511 58.200 -0.028 0.000 1.051 237 S CB 0.308 63.440 63.200 -0.114 0.000 1.018 237 S HN 0.197 nan 8.310 nan 0.000 0.569 238 F N 2.999 123.008 119.950 0.098 0.000 2.394 238 F HA 0.467 5.012 4.527 0.030 0.000 0.340 238 F C 1.241 177.094 175.800 0.089 0.000 1.105 238 F CA -0.705 57.354 58.000 0.099 0.000 1.124 238 F CB 1.027 40.080 39.000 0.089 0.000 1.145 238 F HN 0.026 nan 8.300 nan 0.000 0.505 239 D N 1.809 122.382 120.400 0.287 0.000 2.183 239 D HA -0.065 4.597 4.640 0.036 0.000 0.205 239 D C -0.281 176.218 176.300 0.332 0.000 0.962 239 D CA 1.509 55.654 54.000 0.241 0.000 0.849 239 D CB 0.371 41.291 40.800 0.199 0.000 0.978 239 D HN 0.250 nan 8.370 nan 0.000 0.488 240 F N 0.435 120.481 119.950 0.160 0.000 2.628 240 F HA 0.435 4.986 4.527 0.040 0.000 0.309 240 F C -1.911 173.893 175.800 0.007 0.000 1.108 240 F CA -1.003 57.018 58.000 0.035 0.000 0.971 240 F CB 1.385 40.413 39.000 0.047 0.000 1.279 240 F HN -0.334 nan 8.300 nan 0.000 0.441 241 I N 6.476 126.461 120.570 -0.975 0.000 2.447 241 I HA 0.347 4.539 4.170 0.036 0.000 0.287 241 I C -1.540 173.811 176.117 -1.276 0.000 1.023 241 I CA -1.018 59.719 61.300 -0.939 0.000 1.083 241 I CB 1.948 39.516 38.000 -0.721 0.000 1.245 241 I HN 0.464 nan 8.210 nan 0.000 0.434 242 L N 7.265 127.911 121.223 -0.962 0.000 2.262 242 L HA 0.397 4.759 4.340 0.036 0.000 0.288 242 L C -0.331 176.258 176.870 -0.469 0.000 1.035 242 L CA 0.120 54.566 54.840 -0.657 0.000 0.820 242 L CB 0.693 42.571 42.059 -0.301 0.000 1.204 242 L HN 0.524 nan 8.230 nan 0.000 0.424 243 N N 1.796 120.218 118.700 -0.462 0.000 2.439 243 N HA 0.213 4.974 4.740 0.036 0.000 0.249 243 N C 0.686 176.027 175.510 -0.281 0.000 1.003 243 N CA 0.255 53.040 53.050 -0.441 0.000 0.942 243 N CB 0.863 39.034 38.487 -0.526 0.000 1.115 243 N HN 0.758 nan 8.380 nan 0.000 0.505 244 T N -0.214 114.206 114.554 -0.223 0.000 3.069 244 T HA 0.125 4.497 4.350 0.036 0.000 0.252 244 T C 0.486 175.100 174.700 -0.142 0.000 1.053 244 T CA -0.242 61.771 62.100 -0.144 0.000 0.964 244 T CB -0.025 68.789 68.868 -0.089 0.000 1.005 244 T HN 0.091 nan 8.240 nan 0.000 0.532 245 V N 2.374 122.182 119.914 -0.176 0.000 2.655 245 V HA 0.412 4.554 4.120 0.036 0.000 0.300 245 V C 2.001 177.999 176.094 -0.161 0.000 1.044 245 V CA 0.194 62.400 62.300 -0.157 0.000 1.095 245 V CB 0.143 31.866 31.823 -0.167 0.000 0.952 245 V HN 0.572 nan 8.190 nan 0.000 0.485 246 A N 4.564 127.295 122.820 -0.150 0.000 1.865 246 A HA 0.098 4.440 4.320 0.036 0.000 0.217 246 A C 1.532 179.036 177.584 -0.134 0.000 1.191 246 A CA 1.658 53.614 52.037 -0.134 0.000 0.623 246 A CB -0.290 18.634 19.000 -0.126 0.000 0.826 246 A HN 1.273 nan 8.150 nan 0.000 0.444 247 A N 0.693 123.412 122.820 -0.168 0.000 2.937 247 A HA 0.557 4.899 4.320 0.036 0.000 0.338 247 A C -2.525 174.767 177.584 -0.486 0.000 1.273 247 A CA -1.564 50.316 52.037 -0.262 0.000 0.937 247 A CB -0.103 18.779 19.000 -0.198 0.000 1.133 247 A HN 0.340 nan 8.150 nan 0.000 0.491 248 P HA 0.121 nan 4.420 nan 0.000 0.264 248 P C -0.754 176.342 177.300 -0.341 0.000 1.193 248 P CA 0.700 63.612 63.100 -0.314 0.000 0.763 248 P CB 0.733 32.290 31.700 -0.237 0.000 0.810 249 H N 1.837 120.920 119.070 0.021 0.000 2.797 249 H HA 0.241 4.819 4.556 0.037 0.000 0.362 249 H C 0.676 176.064 175.328 0.100 0.000 1.183 249 H CA -0.709 55.366 56.048 0.046 0.000 1.197 249 H CB 0.939 30.726 29.762 0.042 0.000 1.835 249 H HN 0.391 nan 8.280 nan 0.000 0.567 250 N N 0.308 119.136 118.700 0.215 0.000 2.727 250 N HA -0.178 4.583 4.740 0.036 0.000 0.249 250 N C 0.817 176.426 175.510 0.165 0.000 1.048 250 N CA 0.349 53.473 53.050 0.124 0.000 0.714 250 N CB -1.197 37.327 38.487 0.061 0.000 0.959 250 N HN 0.463 nan 8.380 nan 0.000 0.544 251 L N -0.659 120.656 121.223 0.153 0.000 2.265 251 L HA -0.154 4.208 4.340 0.036 0.000 0.215 251 L C 1.691 178.619 176.870 0.095 0.000 1.117 251 L CA 1.033 55.961 54.840 0.146 0.000 0.782 251 L CB -0.228 41.853 42.059 0.038 0.000 0.914 251 L HN 0.365 nan 8.230 nan 0.000 0.441 252 D N 0.216 120.647 120.400 0.051 0.000 2.117 252 D HA -0.177 4.484 4.640 0.036 0.000 0.198 252 D C 1.632 177.922 176.300 -0.017 0.000 0.982 252 D CA 1.239 55.253 54.000 0.023 0.000 0.828 252 D CB -0.101 40.712 40.800 0.023 0.000 0.967 252 D HN 0.351 nan 8.370 nan 0.000 0.464 253 D N 0.167 120.515 120.400 -0.086 0.000 2.117 253 D HA -0.126 4.535 4.640 0.036 0.000 0.197 253 D C 2.061 178.180 176.300 -0.302 0.000 0.987 253 D CA 0.673 54.541 54.000 -0.220 0.000 0.829 253 D CB -0.437 40.142 40.800 -0.368 0.000 0.961 253 D HN 0.272 nan 8.370 nan 0.000 0.460 254 F N 1.118 120.970 119.950 -0.164 0.000 2.206 254 F HA -0.094 4.454 4.527 0.035 0.000 0.298 254 F C 2.694 178.375 175.800 -0.198 0.000 1.090 254 F CA 0.845 58.680 58.000 -0.276 0.000 1.323 254 F CB -0.580 38.185 39.000 -0.392 0.000 1.028 254 F HN -0.133 nan 8.300 nan 0.000 0.492 255 T N -0.934 113.640 114.554 0.035 0.000 2.759 255 T HA -0.200 4.172 4.350 0.036 0.000 0.269 255 T C 2.106 176.811 174.700 0.009 0.000 1.042 255 T CA 1.974 64.076 62.100 0.002 0.000 1.140 255 T CB -0.690 68.179 68.868 0.001 0.000 0.864 255 T HN 0.424 nan 8.240 nan 0.000 0.455 256 T N 0.672 115.231 114.554 0.009 0.000 3.072 256 T HA 0.119 4.491 4.350 0.036 0.000 0.266 256 T C 1.712 176.449 174.700 0.063 0.000 1.127 256 T CA 0.495 62.610 62.100 0.026 0.000 1.107 256 T CB -0.540 68.342 68.868 0.024 0.000 0.910 256 T HN 0.343 nan 8.240 nan 0.000 0.513 257 L N -0.067 121.204 121.223 0.080 0.000 2.558 257 L HA 0.381 4.743 4.340 0.036 0.000 0.225 257 L C 0.735 177.780 176.870 0.291 0.000 1.128 257 L CA -0.035 54.936 54.840 0.218 0.000 0.868 257 L CB -0.339 41.853 42.059 0.221 0.000 1.006 257 L HN 0.253 nan 8.230 nan 0.000 0.454 258 L N 0.563 121.878 121.223 0.154 0.000 2.371 258 L HA 0.195 4.557 4.340 0.036 0.000 0.272 258 L C 0.492 177.432 176.870 0.117 0.000 1.124 258 L CA -0.187 54.743 54.840 0.149 0.000 0.816 258 L CB 0.847 42.944 42.059 0.063 0.000 1.129 258 L HN 0.039 nan 8.230 nan 0.000 0.448 259 K N 1.887 122.360 120.400 0.122 0.000 2.132 259 K HA 0.209 4.550 4.320 0.036 0.000 0.240 259 K C 0.256 176.888 176.600 0.053 0.000 1.036 259 K CA -0.755 55.577 56.287 0.075 0.000 0.888 259 K CB 0.345 32.886 32.500 0.070 0.000 1.071 259 K HN 0.402 nan 8.250 nan 0.000 0.502 260 R N 1.665 122.184 120.500 0.032 0.000 2.570 260 R HA -0.133 4.229 4.340 0.036 0.000 0.277 260 R C -0.628 175.692 176.300 0.033 0.000 1.039 260 R CA 0.870 56.981 56.100 0.019 0.000 1.065 260 R CB -0.128 30.176 30.300 0.008 0.000 0.964 260 R HN 0.729 nan 8.270 nan 0.000 0.428 261 D N 1.103 121.522 120.400 0.032 0.000 3.079 261 D HA -0.142 4.519 4.640 0.036 0.000 0.214 261 D C 0.173 176.520 176.300 0.079 0.000 1.145 261 D CA 1.723 55.752 54.000 0.048 0.000 0.958 261 D CB -1.076 39.750 40.800 0.043 0.000 1.117 261 D HN 0.796 nan 8.370 nan 0.000 0.416 262 G N -0.788 108.058 108.800 0.077 0.000 2.537 262 G HA2 0.536 4.518 3.960 0.036 0.000 0.273 262 G HA3 0.536 4.518 3.960 0.036 0.000 0.273 262 G C -0.075 174.870 174.900 0.075 0.000 1.189 262 G CA 0.219 45.382 45.100 0.104 0.000 0.881 262 G HN 0.068 nan 8.290 nan 0.000 0.535 263 T N 0.543 115.139 114.554 0.070 0.000 2.912 263 T HA 0.510 4.881 4.350 0.036 0.000 0.299 263 T C -0.451 174.132 174.700 -0.196 0.000 1.052 263 T CA -0.411 61.655 62.100 -0.056 0.000 0.996 263 T CB 1.703 70.483 68.868 -0.146 0.000 1.070 263 T HN 0.569 nan 8.240 nan 0.000 0.465 264 M N 2.626 122.054 119.600 -0.287 0.000 2.181 264 M HA 0.525 5.027 4.480 0.036 0.000 0.323 264 M C -1.177 174.857 176.300 -0.443 0.000 1.004 264 M CA -0.208 54.825 55.300 -0.445 0.000 0.941 264 M CB 1.125 33.511 32.600 -0.357 0.000 1.579 264 M HN 0.493 nan 8.290 nan 0.000 0.427 265 T N 6.114 120.335 114.554 -0.555 0.000 2.797 265 T HA 0.555 4.927 4.350 0.036 0.000 0.279 265 T C -0.448 174.075 174.700 -0.295 0.000 0.991 265 T CA -0.588 61.271 62.100 -0.400 0.000 0.979 265 T CB 0.929 69.536 68.868 -0.434 0.000 0.943 265 T HN 0.610 nan 8.240 nan 0.000 0.444 266 L N 3.473 124.578 121.223 -0.197 0.000 2.307 266 L HA 0.562 4.923 4.340 0.036 0.000 0.282 266 L C 1.112 177.929 176.870 -0.089 0.000 1.051 266 L CA -0.729 54.011 54.840 -0.167 0.000 0.804 266 L CB 1.231 43.202 42.059 -0.147 0.000 1.197 266 L HN 0.578 nan 8.230 nan 0.000 0.431 267 V N -1.363 118.499 119.914 -0.087 0.000 3.411 267 V HA 0.367 4.509 4.120 0.036 0.000 0.287 267 V C 0.798 176.864 176.094 -0.047 0.000 1.543 267 V CA 0.111 62.390 62.300 -0.035 0.000 1.028 267 V CB 0.145 31.968 31.823 -0.001 0.000 0.840 267 V HN 0.711 nan 8.190 nan 0.000 0.435 268 G N 0.933 109.683 108.800 -0.083 0.000 2.636 268 G HA2 0.543 4.525 3.960 0.036 0.000 0.246 268 G HA3 0.543 4.525 3.960 0.036 0.000 0.246 268 G C 0.470 175.326 174.900 -0.074 0.000 1.216 268 G CA 0.263 45.310 45.100 -0.088 0.000 0.854 268 G HN 0.948 nan 8.290 nan 0.000 0.572 278 E N 1.170 121.400 120.200 0.050 0.000 2.491 278 E HA 0.096 4.467 4.350 0.036 0.000 0.250 278 E C 1.241 177.897 176.600 0.093 0.000 1.061 278 E CA 0.152 56.600 56.400 0.080 0.000 0.942 278 E CB 0.716 30.483 29.700 0.111 0.000 0.957 278 E HN 0.218 nan 8.360 nan 0.000 0.480 279 V N 6.129 126.096 119.914 0.088 0.000 2.469 279 V HA -0.282 3.859 4.120 0.036 0.000 0.251 279 V C 1.819 177.973 176.094 0.100 0.000 1.064 279 V CA 1.898 64.243 62.300 0.075 0.000 1.066 279 V CB -0.834 31.028 31.823 0.066 0.000 0.667 279 V HN 0.796 nan 8.190 nan 0.000 0.461 280 F N 2.261 122.211 119.950 0.001 0.000 2.087 280 F HA -0.252 4.300 4.527 0.042 0.000 0.299 280 F C 2.288 178.091 175.800 0.004 0.000 1.100 280 F CA 2.152 60.154 58.000 0.002 0.000 1.226 280 F CB -0.440 38.560 39.000 0.001 0.000 0.983 280 F HN 0.231 nan 8.300 nan 0.000 0.479 281 N N 0.566 119.252 118.700 -0.024 0.000 2.309 281 N HA -0.111 4.651 4.740 0.036 0.000 0.182 281 N C 2.013 177.447 175.510 -0.128 0.000 1.018 281 N CA 1.313 54.288 53.050 -0.125 0.000 0.876 281 N CB -0.323 38.175 38.487 0.017 0.000 0.972 281 N HN 0.392 nan 8.380 nan 0.000 0.434 282 L N 0.398 121.576 121.223 -0.076 0.000 2.095 282 L HA 0.038 4.400 4.340 0.036 0.000 0.204 282 L C 2.180 178.999 176.870 -0.084 0.000 1.080 282 L CA 0.632 55.437 54.840 -0.057 0.000 0.759 282 L CB -0.256 41.789 42.059 -0.023 0.000 0.914 282 L HN 0.034 nan 8.230 nan 0.000 0.439 283 I N -0.523 119.982 120.570 -0.108 0.000 2.179 283 I HA -0.291 3.901 4.170 0.036 0.000 0.242 283 I C 2.561 178.579 176.117 -0.164 0.000 1.088 283 I CA 1.078 62.312 61.300 -0.110 0.000 1.357 283 I CB -0.178 37.775 38.000 -0.079 0.000 1.051 283 I HN 0.267 nan 8.210 nan 0.000 0.409 284 M N 0.074 119.487 119.600 -0.312 0.000 2.346 284 M HA -0.170 4.332 4.480 0.036 0.000 0.263 284 M C 1.180 177.377 176.300 -0.172 0.000 1.064 284 M CA 1.674 56.784 55.300 -0.318 0.000 1.083 284 M CB -0.668 31.592 32.600 -0.566 0.000 1.399 284 M HN 0.150 nan 8.290 nan 0.000 0.435 285 K N -0.870 119.452 120.400 -0.130 0.000 2.589 285 K HA 0.214 4.556 4.320 0.036 0.000 0.198 285 K C -0.123 176.453 176.600 -0.040 0.000 1.114 285 K CA -0.175 56.071 56.287 -0.069 0.000 1.070 285 K CB 0.652 33.120 32.500 -0.054 0.000 0.860 285 K HN 0.212 nan 8.250 nan 0.000 0.536 286 R N 1.804 122.278 120.500 -0.044 0.000 3.251 286 R HA -0.212 4.150 4.340 0.036 0.000 0.249 286 R C -0.903 175.395 176.300 -0.002 0.000 0.949 286 R CA 0.563 56.652 56.100 -0.019 0.000 0.645 286 R CB -1.061 29.234 30.300 -0.008 0.000 1.065 286 R HN 0.188 nan 8.270 nan 0.000 0.452 287 R N -0.031 120.462 120.500 -0.012 0.000 2.607 287 R HA 0.794 5.155 4.340 0.036 0.000 0.261 287 R C -0.355 175.949 176.300 0.006 0.000 1.051 287 R CA -0.044 56.057 56.100 0.002 0.000 1.110 287 R CB 1.486 31.779 30.300 -0.012 0.000 1.158 287 R HN 0.339 nan 8.270 nan 0.000 0.543 288 A N 1.154 123.979 122.820 0.008 0.000 2.539 288 A HA 0.608 4.950 4.320 0.036 0.000 0.296 288 A C -1.430 176.135 177.584 -0.032 0.000 1.073 288 A CA -0.683 51.360 52.037 0.010 0.000 0.700 288 A CB 1.391 20.427 19.000 0.060 0.000 1.296 288 A HN 0.398 nan 8.150 nan 0.000 0.405 289 I N 1.022 121.572 120.570 -0.033 0.000 2.406 289 I HA 0.701 4.893 4.170 0.036 0.000 0.290 289 I C 0.466 176.555 176.117 -0.047 0.000 0.999 289 I CA -0.262 60.993 61.300 -0.075 0.000 1.124 289 I CB 0.906 38.867 38.000 -0.065 0.000 1.289 289 I HN 0.900 nan 8.210 nan 0.000 0.441 290 A N 4.286 127.053 122.820 -0.087 0.000 2.483 290 A HA 1.013 5.354 4.320 0.036 0.000 0.286 290 A C -0.274 177.291 177.584 -0.032 0.000 1.207 290 A CA -0.486 51.547 52.037 -0.006 0.000 0.764 290 A CB 1.851 20.921 19.000 0.116 0.000 1.341 290 A HN 0.771 nan 8.150 nan 0.000 0.428 291 G N -1.167 107.665 108.800 0.053 0.000 2.658 291 G HA2 0.656 4.637 3.960 0.036 0.000 0.292 291 G HA3 0.656 4.637 3.960 0.036 0.000 0.292 291 G C -0.957 174.032 174.900 0.148 0.000 1.320 291 G CA 0.093 45.224 45.100 0.050 0.000 0.933 291 G HN 1.511 nan 8.290 nan 0.000 0.476 292 S N -0.799 114.991 115.700 0.150 0.000 2.543 292 S HA 0.652 5.143 4.470 0.036 0.000 0.274 292 S C -0.838 173.866 174.600 0.173 0.000 1.149 292 S CA -0.663 57.680 58.200 0.237 0.000 0.866 292 S CB 1.138 64.523 63.200 0.309 0.000 1.111 292 S HN 1.147 nan 8.310 nan 0.000 0.457 293 M N 4.992 124.703 119.600 0.186 0.000 2.386 293 M HA 0.630 5.132 4.480 0.036 0.000 0.293 293 M C 0.660 176.909 176.300 -0.085 0.000 1.120 293 M CA -0.924 54.395 55.300 0.033 0.000 0.909 293 M CB 1.323 33.928 32.600 0.009 0.000 1.661 293 M HN 0.930 nan 8.290 nan 0.000 0.452 294 I N -0.517 120.011 120.570 -0.069 0.000 4.908 294 I HA -0.195 3.996 4.170 0.036 0.000 0.038 294 I C 0.206 176.269 176.117 -0.089 0.000 0.635 294 I CA 1.084 62.328 61.300 -0.092 0.000 0.217 294 I CB -1.851 36.053 38.000 -0.161 0.000 0.326 294 I HN 1.120 nan 8.210 nan 0.000 0.155 295 G N -0.697 108.024 108.800 -0.131 0.000 2.576 295 G HA2 0.620 4.601 3.960 0.036 0.000 0.290 295 G HA3 0.620 4.601 3.960 0.036 0.000 0.290 295 G C -0.492 174.335 174.900 -0.122 0.000 1.442 295 G CA -0.276 44.763 45.100 -0.101 0.000 0.792 295 G HN 1.316 nan 8.290 nan 0.000 0.491 296 G N -0.887 107.860 108.800 -0.087 0.000 2.651 296 G HA2 0.424 4.406 3.960 0.036 0.000 0.260 296 G HA3 0.424 4.406 3.960 0.036 0.000 0.260 296 G C 1.098 175.981 174.900 -0.028 0.000 1.216 296 G CA -0.524 44.539 45.100 -0.062 0.000 0.913 296 G HN 0.429 nan 8.290 nan 0.000 0.535 297 I N 1.043 121.601 120.570 -0.020 0.000 2.202 297 I HA -0.065 4.127 4.170 0.036 0.000 0.242 297 I C -0.009 176.100 176.117 -0.014 0.000 1.091 297 I CA 1.167 62.456 61.300 -0.018 0.000 1.368 297 I CB -2.032 35.931 38.000 -0.063 0.000 1.058 297 I HN 0.262 nan 8.210 nan 0.000 0.410 298 P HA -0.207 nan 4.420 nan 0.000 0.216 298 P C 1.701 179.010 177.300 0.015 0.000 1.153 298 P CA 1.572 64.670 63.100 -0.003 0.000 0.858 298 P CB -0.005 31.692 31.700 -0.005 0.000 0.789 299 E N -1.266 118.949 120.200 0.026 0.000 2.152 299 E HA -0.116 4.256 4.350 0.036 0.000 0.192 299 E C 1.472 178.082 176.600 0.015 0.000 0.983 299 E CA 1.234 57.672 56.400 0.063 0.000 0.818 299 E CB -0.314 29.448 29.700 0.103 0.000 0.758 299 E HN 0.131 nan 8.360 nan 0.000 0.467 300 T N 0.563 115.113 114.554 -0.006 0.000 2.788 300 T HA -0.192 4.180 4.350 0.036 0.000 0.268 300 T C 1.743 176.417 174.700 -0.044 0.000 1.044 300 T CA 1.422 63.499 62.100 -0.038 0.000 1.139 300 T CB -0.188 68.671 68.868 -0.016 0.000 0.867 300 T HN 0.133 nan 8.240 nan 0.000 0.454 301 Q N 1.353 121.148 119.800 -0.008 0.000 2.079 301 Q HA -0.063 4.299 4.340 0.036 0.000 0.200 301 Q C 2.154 178.156 176.000 0.002 0.000 0.974 301 Q CA 1.669 57.480 55.803 0.014 0.000 0.840 301 Q CB -0.282 28.475 28.738 0.030 0.000 0.898 301 Q HN 0.646 nan 8.270 nan 0.000 0.430 302 E N -0.490 119.707 120.200 -0.004 0.000 2.077 302 E HA -0.237 4.135 4.350 0.036 0.000 0.193 302 E C 1.946 178.506 176.600 -0.066 0.000 0.989 302 E CA 1.389 57.799 56.400 0.018 0.000 0.800 302 E CB -0.227 29.515 29.700 0.071 0.000 0.746 302 E HN 0.531 nan 8.360 nan 0.000 0.452 303 M N 0.498 119.900 119.600 -0.329 0.000 2.086 303 M HA -0.191 4.311 4.480 0.036 0.000 0.261 303 M C 2.143 178.344 176.300 -0.164 0.000 1.067 303 M CA 1.409 56.289 55.300 -0.700 0.000 1.116 303 M CB -0.075 31.954 32.600 -0.951 0.000 1.348 303 M HN 0.202 nan 8.290 nan 0.000 0.407 304 L N 0.214 121.403 121.223 -0.057 0.000 2.046 304 L HA -0.262 4.100 4.340 0.036 0.000 0.208 304 L C 2.052 178.989 176.870 0.110 0.000 1.077 304 L CA 1.282 56.168 54.840 0.076 0.000 0.747 304 L CB -0.941 41.164 42.059 0.077 0.000 0.896 304 L HN 0.318 nan 8.230 nan 0.000 0.432 305 D N -0.343 120.105 120.400 0.080 0.000 2.097 305 D HA -0.217 4.445 4.640 0.036 0.000 0.197 305 D C 1.896 178.254 176.300 0.096 0.000 0.984 305 D CA 1.175 55.216 54.000 0.069 0.000 0.826 305 D CB -0.299 40.544 40.800 0.071 0.000 0.973 305 D HN 0.202 nan 8.370 nan 0.000 0.460 306 F N 1.395 121.358 119.950 0.022 0.000 2.095 306 F HA -0.250 4.303 4.527 0.043 0.000 0.298 306 F C 2.286 178.187 175.800 0.168 0.000 1.104 306 F CA 1.249 59.329 58.000 0.132 0.000 1.232 306 F CB -0.337 38.751 39.000 0.147 0.000 0.987 306 F HN -0.027 nan 8.300 nan 0.000 0.475 307 C N 0.456 119.870 119.300 0.190 0.000 2.440 307 C HA -0.039 4.443 4.460 0.036 0.000 0.278 307 C C 3.149 178.053 174.990 -0.144 0.000 1.295 307 C CA 0.981 60.069 59.018 0.117 0.000 1.738 307 C CB -1.859 26.066 27.740 0.308 0.000 1.987 307 C HN 0.651 nan 8.230 nan 0.000 0.492 308 A N 1.641 124.262 122.820 -0.331 0.000 1.898 308 A HA -0.199 4.142 4.320 0.036 0.000 0.216 308 A C 2.092 179.429 177.584 -0.411 0.000 1.181 308 A CA 1.793 53.388 52.037 -0.738 0.000 0.620 308 A CB -0.660 18.077 19.000 -0.439 0.000 0.819 308 A HN 0.812 nan 8.150 nan 0.000 0.442 309 E N -1.265 118.750 120.200 -0.309 0.000 2.204 309 E HA -0.203 4.169 4.350 0.036 0.000 0.194 309 E C 1.259 177.560 176.600 -0.499 0.000 0.989 309 E CA 1.303 57.481 56.400 -0.370 0.000 0.824 309 E CB -0.460 29.009 29.700 -0.384 0.000 0.756 309 E HN 0.750 nan 8.360 nan 0.000 0.477 310 H N -0.069 118.801 119.070 -0.334 0.000 2.551 310 H HA 0.198 4.776 4.556 0.037 0.000 0.271 310 H C 0.988 176.212 175.328 -0.174 0.000 0.984 310 H CA 0.536 56.404 56.048 -0.300 0.000 1.164 310 H CB 1.117 30.580 29.762 -0.497 0.000 1.437 310 H HN 0.425 nan 8.280 nan 0.000 0.550 311 G N 1.909 110.656 108.800 -0.087 0.000 2.221 311 G HA2 -0.277 3.704 3.960 0.036 0.000 0.265 311 G HA3 -0.277 3.704 3.960 0.036 0.000 0.265 311 G C 0.134 175.084 174.900 0.085 0.000 1.041 311 G CA 0.133 45.224 45.100 -0.015 0.000 0.807 311 G HN 0.343 nan 8.290 nan 0.000 0.502 312 I N 0.296 120.942 120.570 0.126 0.000 2.342 312 I HA 0.556 4.747 4.170 0.036 0.000 0.291 312 I C 0.814 177.069 176.117 0.230 0.000 1.010 312 I CA -0.800 60.595 61.300 0.158 0.000 1.308 312 I CB 1.329 39.412 38.000 0.138 0.000 1.400 312 I HN 0.220 nan 8.210 nan 0.000 0.488 313 V N 2.857 122.850 119.914 0.133 0.000 3.181 313 V HA 0.890 5.032 4.120 0.036 0.000 0.308 313 V C -0.243 175.895 176.094 0.075 0.000 1.214 313 V CA -0.978 61.362 62.300 0.066 0.000 1.053 313 V CB 1.528 33.371 31.823 0.034 0.000 1.069 313 V HN 0.735 nan 8.190 nan 0.000 0.441 314 A N 0.439 123.310 122.820 0.086 0.000 2.304 314 A HA 0.656 4.997 4.320 0.036 0.000 0.271 314 A C -0.368 177.364 177.584 0.246 0.000 1.091 314 A CA -0.389 51.789 52.037 0.236 0.000 0.812 314 A CB 0.079 19.226 19.000 0.244 0.000 1.056 314 A HN 0.917 nan 8.150 nan 0.000 0.489 315 D N 1.377 122.011 120.400 0.390 0.000 2.313 315 D HA 0.467 5.129 4.640 0.036 0.000 0.239 315 D C 0.085 176.406 176.300 0.035 0.000 1.142 315 D CA 0.436 54.539 54.000 0.172 0.000 0.847 315 D CB 0.949 41.893 40.800 0.240 0.000 1.082 315 D HN 0.556 nan 8.370 nan 0.000 0.480 316 I N -1.967 118.594 120.570 -0.014 0.000 3.108 316 I HA 0.609 4.801 4.170 0.036 0.000 0.312 316 I C -0.620 175.437 176.117 -0.100 0.000 1.095 316 I CA -1.010 60.249 61.300 -0.068 0.000 1.000 316 I CB 2.765 40.747 38.000 -0.031 0.000 1.229 316 I HN 0.022 nan 8.210 nan 0.000 0.454 317 E N 3.620 123.754 120.200 -0.109 0.000 2.255 317 E HA 0.349 4.721 4.350 0.036 0.000 0.256 317 E C -1.347 175.300 176.600 0.078 0.000 0.887 317 E CA -0.791 55.578 56.400 -0.051 0.000 0.782 317 E CB 1.762 31.384 29.700 -0.129 0.000 1.214 317 E HN 0.738 nan 8.360 nan 0.000 0.417 318 M N 6.484 126.117 119.600 0.055 0.000 2.217 318 M HA 0.358 4.860 4.480 0.036 0.000 0.354 318 M C -0.618 175.736 176.300 0.090 0.000 1.225 318 M CA -0.010 55.335 55.300 0.075 0.000 1.137 318 M CB 0.371 32.999 32.600 0.045 0.000 1.576 318 M HN 0.593 nan 8.290 nan 0.000 0.461 319 I N 1.086 121.699 120.570 0.072 0.000 3.145 319 I HA 0.602 4.793 4.170 0.036 0.000 0.313 319 I C -0.969 175.125 176.117 -0.038 0.000 1.122 319 I CA -1.349 59.951 61.300 0.001 0.000 0.987 319 I CB 2.048 40.002 38.000 -0.077 0.000 1.236 319 I HN 0.629 nan 8.210 nan 0.000 0.453 320 R N 1.511 121.966 120.500 -0.075 0.000 2.577 320 R HA 0.501 4.862 4.340 0.036 0.000 0.269 320 R C 0.995 177.208 176.300 -0.144 0.000 1.084 320 R CA 0.008 56.057 56.100 -0.085 0.000 1.163 320 R CB 1.171 31.425 30.300 -0.076 0.000 1.100 320 R HN 0.879 nan 8.270 nan 0.000 0.547 321 A N 1.419 124.154 122.820 -0.142 0.000 2.019 321 A HA -0.178 4.164 4.320 0.036 0.000 0.219 321 A C 1.095 178.554 177.584 -0.208 0.000 1.164 321 A CA 1.861 53.779 52.037 -0.198 0.000 0.644 321 A CB -0.502 18.408 19.000 -0.150 0.000 0.805 321 A HN 0.853 nan 8.150 nan 0.000 0.449 322 D N -1.328 118.978 120.400 -0.156 0.000 2.328 322 D HA 0.017 4.678 4.640 0.036 0.000 0.226 322 D C 1.184 177.382 176.300 -0.171 0.000 1.066 322 D CA 0.345 54.259 54.000 -0.143 0.000 0.861 322 D CB -0.142 40.600 40.800 -0.097 0.000 0.912 322 D HN 0.534 nan 8.370 nan 0.000 0.521 323 Q N -0.269 119.401 119.800 -0.218 0.000 2.194 323 Q HA 0.324 4.685 4.340 0.036 0.000 0.214 323 Q C 1.451 177.224 176.000 -0.379 0.000 0.838 323 Q CA -0.197 55.456 55.803 -0.250 0.000 0.972 323 Q CB 0.489 29.098 28.738 -0.215 0.000 1.131 323 Q HN 0.369 nan 8.270 nan 0.000 0.498 324 I N 0.677 120.981 120.570 -0.442 0.000 2.286 324 I HA -0.283 3.909 4.170 0.036 0.000 0.248 324 I C 1.757 177.408 176.117 -0.777 0.000 1.115 324 I CA 0.836 61.734 61.300 -0.670 0.000 1.392 324 I CB -0.265 37.296 38.000 -0.731 0.000 1.065 324 I HN 0.286 nan 8.210 nan 0.000 0.418 325 N N 1.108 119.524 118.700 -0.472 0.000 2.120 325 N HA -0.190 4.572 4.740 0.036 0.000 0.188 325 N C 1.790 177.170 175.510 -0.217 0.000 1.024 325 N CA 1.469 54.350 53.050 -0.281 0.000 0.852 325 N CB -0.243 38.172 38.487 -0.120 0.000 1.003 325 N HN 0.427 nan 8.380 nan 0.000 0.424 326 E N 1.096 121.150 120.200 -0.244 0.000 2.150 326 E HA -0.003 4.369 4.350 0.036 0.000 0.193 326 E C 1.990 178.420 176.600 -0.285 0.000 0.985 326 E CA 0.959 57.241 56.400 -0.198 0.000 0.814 326 E CB -0.239 29.352 29.700 -0.182 0.000 0.752 326 E HN 0.346 nan 8.360 nan 0.000 0.466 327 A N 0.307 122.813 122.820 -0.524 0.000 1.902 327 A HA -0.199 4.143 4.320 0.036 0.000 0.217 327 A C 1.703 179.082 177.584 -0.342 0.000 1.181 327 A CA 1.247 52.758 52.037 -0.878 0.000 0.623 327 A CB -0.789 17.488 19.000 -1.206 0.000 0.818 327 A HN 0.237 nan 8.150 nan 0.000 0.443 328 Y N 0.817 120.979 120.300 -0.231 0.000 2.128 328 Y HA -0.187 4.385 4.550 0.036 0.000 0.284 328 Y C 2.575 178.443 175.900 -0.053 0.000 1.154 328 Y CA 1.142 59.174 58.100 -0.114 0.000 1.149 328 Y CB -0.777 37.634 38.460 -0.082 0.000 0.976 328 Y HN 0.364 nan 8.280 nan 0.000 0.505 329 E N 0.223 120.491 120.200 0.113 0.000 2.070 329 E HA -0.222 4.150 4.350 0.036 0.000 0.197 329 E C 2.271 178.928 176.600 0.095 0.000 1.004 329 E CA 1.313 57.760 56.400 0.079 0.000 0.805 329 E CB -0.460 29.261 29.700 0.035 0.000 0.744 329 E HN 0.506 nan 8.360 nan 0.000 0.451 330 R N -0.020 120.539 120.500 0.099 0.000 2.092 330 R HA 0.032 4.394 4.340 0.036 0.000 0.231 330 R C 2.583 179.024 176.300 0.235 0.000 1.119 330 R CA 1.215 57.420 56.100 0.175 0.000 0.970 330 R CB -0.273 30.189 30.300 0.269 0.000 0.864 330 R HN 0.183 nan 8.270 nan 0.000 0.440 331 M N 0.496 120.264 119.600 0.280 0.000 2.149 331 M HA -0.177 4.325 4.480 0.036 0.000 0.261 331 M C 2.070 178.520 176.300 0.251 0.000 1.064 331 M CA 1.610 57.064 55.300 0.257 0.000 1.102 331 M CB -0.255 32.409 32.600 0.107 0.000 1.369 331 M HN 0.142 nan 8.290 nan 0.000 0.408 332 L N -0.608 120.730 121.223 0.192 0.000 2.275 332 L HA -0.160 4.201 4.340 0.036 0.000 0.215 332 L C 2.035 178.999 176.870 0.156 0.000 1.119 332 L CA 1.032 55.984 54.840 0.188 0.000 0.790 332 L CB -0.424 41.712 42.059 0.128 0.000 0.919 332 L HN 0.291 nan 8.230 nan 0.000 0.443 333 R N -0.413 120.170 120.500 0.140 0.000 2.362 333 R HA 0.195 4.557 4.340 0.036 0.000 0.227 333 R C 1.172 177.536 176.300 0.106 0.000 0.905 333 R CA 0.527 56.692 56.100 0.108 0.000 1.067 333 R CB 0.488 30.840 30.300 0.087 0.000 1.078 333 R HN 0.303 nan 8.270 nan 0.000 0.516 334 G N 2.401 111.283 108.800 0.137 0.000 2.198 334 G HA2 -0.298 3.684 3.960 0.036 0.000 0.260 334 G HA3 -0.298 3.684 3.960 0.036 0.000 0.260 334 G C -0.231 174.704 174.900 0.058 0.000 1.025 334 G CA 0.610 45.780 45.100 0.116 0.000 0.769 334 G HN 0.417 nan 8.290 nan 0.000 0.507 335 D N -0.221 120.220 120.400 0.069 0.000 3.057 335 D HA 0.468 5.130 4.640 0.036 0.000 0.246 335 D C 0.093 176.371 176.300 -0.037 0.000 1.238 335 D CA 0.234 54.249 54.000 0.026 0.000 0.949 335 D CB 0.353 41.193 40.800 0.067 0.000 1.086 335 D HN 0.531 nan 8.370 nan 0.000 0.487 336 V N 0.929 120.732 119.914 -0.184 0.000 3.000 336 V HA 0.407 4.548 4.120 0.036 0.000 0.300 336 V C -1.586 174.166 176.094 -0.571 0.000 1.251 336 V CA -0.836 61.197 62.300 -0.447 0.000 0.972 336 V CB 2.151 33.492 31.823 -0.804 0.000 1.065 336 V HN 0.095 nan 8.190 nan 0.000 0.431 337 K N 5.774 125.749 120.400 -0.707 0.000 2.624 337 K HA 0.449 4.790 4.320 0.036 0.000 0.200 337 K C -1.440 174.757 176.600 -0.673 0.000 1.036 337 K CA -0.134 55.437 56.287 -1.194 0.000 1.029 337 K CB 1.024 32.917 32.500 -1.012 0.000 1.317 337 K HN 0.749 nan 8.250 nan 0.000 0.555 338 Y N -0.310 119.726 120.300 -0.440 0.000 2.672 338 Y HA 0.272 4.844 4.550 0.038 0.000 0.252 338 Y C 0.131 175.791 175.900 -0.400 0.000 1.132 338 Y CA -0.568 57.234 58.100 -0.496 0.000 1.228 338 Y CB 1.078 39.046 38.460 -0.819 0.000 1.310 338 Y HN 0.131 nan 8.280 nan 0.000 0.549 339 R N 0.202 120.549 120.500 -0.256 0.000 2.548 339 R HA 0.339 4.701 4.340 0.036 0.000 0.280 339 R C -1.718 174.481 176.300 -0.169 0.000 1.061 339 R CA -0.808 55.224 56.100 -0.114 0.000 0.915 339 R CB 1.224 31.563 30.300 0.066 0.000 1.210 339 R HN 0.054 nan 8.270 nan 0.000 0.442 340 F N 1.862 121.830 119.950 0.031 0.000 2.399 340 F HA 0.395 4.944 4.527 0.036 0.000 0.342 340 F C 0.598 176.410 175.800 0.021 0.000 1.106 340 F CA -0.352 57.648 58.000 0.001 0.000 1.196 340 F CB 1.365 40.350 39.000 -0.024 0.000 1.163 340 F HN -0.035 nan 8.300 nan 0.000 0.547 341 V N 5.081 125.120 119.914 0.209 0.000 2.525 341 V HA 0.328 4.470 4.120 0.036 0.000 0.299 341 V C -0.096 176.075 176.094 0.129 0.000 1.034 341 V CA -0.895 61.493 62.300 0.146 0.000 0.863 341 V CB 1.821 33.696 31.823 0.085 0.000 0.999 341 V HN 0.503 nan 8.190 nan 0.000 0.423 342 I N 3.590 124.214 120.570 0.091 0.000 2.529 342 I HA 0.199 4.390 4.170 0.036 0.000 0.284 342 I C 0.305 176.503 176.117 0.135 0.000 1.082 342 I CA 0.094 61.408 61.300 0.023 0.000 1.406 342 I CB 0.659 38.586 38.000 -0.122 0.000 1.405 342 I HN 0.556 nan 8.210 nan 0.000 0.548 343 D N 5.673 126.132 120.400 0.098 0.000 2.468 343 D HA 0.089 4.750 4.640 0.036 0.000 0.218 343 D C 0.740 176.998 176.300 -0.069 0.000 1.155 343 D CA -0.140 53.915 54.000 0.091 0.000 0.924 343 D CB 0.330 41.196 40.800 0.109 0.000 1.029 343 D HN 0.380 nan 8.370 nan 0.000 0.515 344 N N 2.025 120.636 118.700 -0.149 0.000 2.430 344 N HA -0.163 4.598 4.740 0.036 0.000 0.186 344 N C 1.715 177.151 175.510 -0.123 0.000 1.032 344 N CA 0.383 53.356 53.050 -0.128 0.000 0.893 344 N CB -0.020 38.394 38.487 -0.123 0.000 0.957 344 N HN 0.339 nan 8.380 nan 0.000 0.442 345 R N 1.190 121.599 120.500 -0.151 0.000 2.152 345 R HA -0.065 4.297 4.340 0.036 0.000 0.232 345 R C 1.037 177.295 176.300 -0.069 0.000 1.117 345 R CA 1.594 57.630 56.100 -0.107 0.000 0.981 345 R CB -0.917 29.320 30.300 -0.106 0.000 0.870 345 R HN 0.392 nan 8.270 nan 0.000 0.451 346 T N -1.533 112.982 114.554 -0.065 0.000 3.163 346 T HA 0.037 4.408 4.350 0.036 0.000 0.260 346 T C 1.990 176.657 174.700 -0.055 0.000 1.156 346 T CA 0.295 62.363 62.100 -0.052 0.000 1.072 346 T CB -0.232 68.606 68.868 -0.050 0.000 0.937 346 T HN 0.200 nan 8.240 nan 0.000 0.528 347 L N 1.519 122.707 121.223 -0.058 0.000 2.275 347 L HA -0.002 4.360 4.340 0.036 0.000 0.215 347 L C 2.952 179.799 176.870 -0.038 0.000 1.119 347 L CA 1.549 56.359 54.840 -0.051 0.000 0.790 347 L CB -0.480 41.551 42.059 -0.046 0.000 0.919 347 L HN 0.589 nan 8.230 nan 0.000 0.443 348 T N -5.048 109.484 114.554 -0.037 0.000 3.114 348 T HA 0.393 4.764 4.350 0.036 0.000 0.240 348 T C 0.477 175.161 174.700 -0.027 0.000 0.983 348 T CA 0.494 62.577 62.100 -0.028 0.000 1.151 348 T CB 0.080 68.933 68.868 -0.026 0.000 0.974 348 T HN 0.286 nan 8.240 nan 0.000 0.442 349 D N 0.000 120.383 120.400 -0.029 0.000 6.856 349 D HA 0.000 4.662 4.640 0.036 0.000 0.175 349 D CA 0.000 nan 54.000 nan 0.000 0.868 349 D CB 0.000 nan 40.800 nan 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683