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 1ii7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL DATA SEQUENCE FHSSRPSPGT LKKAIALLQI PKEHSIPVFA IEGNHDRTQR GPSVLNLLED DATA SEQUENCE FGLVYVIGMR KEKVENEYLT SERLGNGEYL VKGVYKDLEI HGMKYMSSAW DATA SEQUENCE FEANKEILKR LFRPTDNAIL MLHQGVREVS EARGEDYFEI GLGDLPEGYL DATA SEQUENCE YYALGHIHKR YETSYSGSPV VYPGSLERWD FGDYEVRYEW DGIKFKERYG DATA SEQUENCE VNKGFYIVED FKPRFVEIKV RPFIDVKIKG SEEEIRKAIK RLIPLIPKNA DATA SEQUENCE YVRLNIGWRK PFDLTEIKEL LNVEYLKIDT WR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 K N 4.619 124.902 120.400 -0.194 0.000 2.471 2 K HA 0.849 5.170 4.320 0.001 0.000 0.252 2 K C -1.937 174.427 176.600 -0.393 0.000 0.938 2 K CA -0.512 55.596 56.287 -0.299 0.000 0.796 2 K CB 1.353 33.722 32.500 -0.218 0.000 1.161 2 K HN 0.602 nan 8.250 nan 0.000 0.425 3 F N 0.806 120.394 119.950 -0.602 0.000 2.626 3 F HA 0.777 5.304 4.527 0.001 0.000 0.311 3 F C -1.190 174.416 175.800 -0.323 0.000 1.088 3 F CA -1.282 56.269 58.000 -0.749 0.000 0.949 3 F CB 1.224 39.352 39.000 -1.453 0.000 1.322 3 F HN 0.412 nan 8.300 nan 0.000 0.461 4 A N 1.383 124.228 122.820 0.041 0.000 2.301 4 A HA 0.463 4.784 4.320 0.001 0.000 0.312 4 A C -1.429 176.420 177.584 0.441 0.000 1.182 4 A CA -0.482 51.684 52.037 0.215 0.000 0.826 4 A CB 0.152 19.277 19.000 0.208 0.000 1.134 4 A HN 1.061 nan 8.150 nan 0.000 0.501 5 H N 2.755 122.059 119.070 0.390 0.000 2.638 5 H HA 0.619 5.175 4.556 0.001 0.000 0.317 5 H C -1.631 173.966 175.328 0.448 0.000 1.006 5 H CA -0.680 55.640 56.048 0.453 0.000 1.222 5 H CB 0.513 30.573 29.762 0.496 0.000 1.419 5 H HN 0.504 nan 8.280 nan 0.000 0.489 6 L N 3.909 125.419 121.223 0.479 0.000 2.283 6 L HA 0.865 5.205 4.340 0.001 0.000 0.259 6 L C -0.651 176.371 176.870 0.253 0.000 1.027 6 L CA -0.581 54.413 54.840 0.257 0.000 0.828 6 L CB 2.005 44.158 42.059 0.155 0.000 1.380 6 L HN 0.808 nan 8.230 nan 0.000 0.425 7 A N -0.893 122.018 122.820 0.151 0.000 2.544 7 A HA 0.526 4.846 4.320 0.001 0.000 0.291 7 A C -1.565 176.056 177.584 0.063 0.000 1.055 7 A CA -0.526 51.605 52.037 0.156 0.000 0.651 7 A CB 0.731 19.883 19.000 0.254 0.000 1.296 7 A HN 0.761 nan 8.150 nan 0.000 0.431 8 D N 0.289 120.718 120.400 0.048 0.000 2.689 8 D HA -0.161 4.479 4.640 0.001 0.000 0.237 8 D C 0.956 177.250 176.300 -0.011 0.000 1.148 8 D CA 0.929 54.916 54.000 -0.021 0.000 0.656 8 D CB -0.758 39.999 40.800 -0.071 0.000 1.050 8 D HN 0.461 nan 8.370 nan 0.000 0.426 9 I N -0.161 120.312 120.570 -0.161 0.000 2.353 9 I HA -0.159 4.012 4.170 0.001 0.000 0.248 9 I C 1.409 177.551 176.117 0.042 0.000 1.119 9 I CA 1.240 62.434 61.300 -0.177 0.000 1.417 9 I CB -0.741 36.897 38.000 -0.603 0.000 1.078 9 I HN 0.396 nan 8.210 nan 0.000 0.421 10 H N 0.972 119.966 119.070 -0.126 0.000 2.692 10 H HA -0.116 4.440 4.556 0.001 0.000 0.316 10 H C 0.428 175.720 175.328 -0.061 0.000 1.176 10 H CA 0.059 56.081 56.048 -0.043 0.000 1.142 10 H CB -1.809 27.971 29.762 0.031 0.000 1.475 10 H HN 0.259 nan 8.280 nan 0.000 0.423 11 L N 0.017 121.149 121.223 -0.151 0.000 2.514 11 L HA 0.082 4.422 4.340 0.001 0.000 0.280 11 L C 1.697 178.605 176.870 0.065 0.000 1.223 11 L CA 1.391 56.172 54.840 -0.099 0.000 0.864 11 L CB 0.466 42.318 42.059 -0.345 0.000 1.118 11 L HN 0.668 nan 8.230 nan 0.000 0.494 12 G N 1.812 110.658 108.800 0.075 0.000 2.199 12 G HA2 -0.347 3.613 3.960 0.001 0.000 0.254 12 G HA3 -0.347 3.613 3.960 0.001 0.000 0.254 12 G C 0.096 175.015 174.900 0.032 0.000 0.982 12 G CA -0.068 45.094 45.100 0.104 0.000 0.632 12 G HN 0.666 nan 8.290 nan 0.000 0.529 13 Y N 1.917 122.000 120.300 -0.363 0.000 2.531 13 Y HA 0.434 4.984 4.550 0.001 0.000 0.347 13 Y C 0.797 176.318 175.900 -0.632 0.000 1.024 13 Y CA -0.226 57.405 58.100 -0.782 0.000 1.306 13 Y CB 0.431 38.081 38.460 -1.350 0.000 1.149 13 Y HN 0.250 nan 8.280 nan 0.000 0.527 14 E N 7.219 127.188 120.200 -0.386 0.000 2.122 14 E HA -0.006 4.345 4.350 0.001 0.000 0.288 14 E C -0.337 175.778 176.600 -0.808 0.000 1.260 14 E CA -0.343 55.790 56.400 -0.445 0.000 1.344 14 E CB 0.227 29.811 29.700 -0.193 0.000 1.337 14 E HN 0.728 nan 8.360 nan 0.000 0.484 15 Q N 1.690 120.613 119.800 -1.461 0.000 2.283 15 Q HA -0.144 4.196 4.340 0.001 0.000 0.301 15 Q C -0.343 175.123 176.000 -0.890 0.000 1.063 15 Q CA 0.644 55.408 55.803 -1.731 0.000 0.952 15 Q CB 0.130 27.882 28.738 -1.644 0.000 1.166 15 Q HN 0.688 nan 8.270 nan 0.000 0.381 16 F N 2.476 122.109 119.950 -0.530 0.000 3.084 16 F HA -0.343 4.185 4.527 0.001 0.000 0.286 16 F C 0.307 175.935 175.800 -0.287 0.000 0.855 16 F CA 0.481 58.248 58.000 -0.389 0.000 1.091 16 F CB -1.810 36.797 39.000 -0.656 0.000 1.177 16 F HN 0.863 nan 8.300 nan 0.000 0.542 17 H N -1.824 117.189 119.070 -0.097 0.000 2.820 17 H HA -0.158 4.399 4.556 0.001 0.000 0.295 17 H C 0.237 175.525 175.328 -0.068 0.000 1.187 17 H CA 1.375 57.386 56.048 -0.062 0.000 1.144 17 H CB -1.190 28.572 29.762 -0.001 0.000 1.354 17 H HN 0.534 nan 8.280 nan 0.000 0.395 18 K N 1.355 121.710 120.400 -0.075 0.000 2.449 18 K HA 0.163 4.484 4.320 0.001 0.000 0.257 18 K C -1.595 174.988 176.600 -0.029 0.000 0.989 18 K CA -1.689 54.583 56.287 -0.024 0.000 0.916 18 K CB 1.971 34.468 32.500 -0.005 0.000 1.136 18 K HN -0.062 nan 8.250 nan 0.000 0.439 19 P HA -0.304 nan 4.420 nan 0.000 0.218 19 P C 1.203 178.516 177.300 0.021 0.000 1.146 19 P CA 1.379 64.482 63.100 0.005 0.000 0.813 19 P CB 0.422 32.136 31.700 0.023 0.000 0.778 20 Q N -0.201 119.624 119.800 0.043 0.000 2.096 20 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 20 Q C 2.398 178.434 176.000 0.061 0.000 0.982 20 Q CA 1.521 57.362 55.803 0.063 0.000 0.850 20 Q CB -0.207 28.592 28.738 0.102 0.000 0.901 20 Q HN -0.004 nan 8.270 nan 0.000 0.422 21 R N 0.617 121.150 120.500 0.056 0.000 2.081 21 R HA -0.151 4.189 4.340 0.001 0.000 0.235 21 R C 2.131 178.505 176.300 0.123 0.000 1.131 21 R CA 1.744 57.885 56.100 0.067 0.000 0.960 21 R CB -0.716 29.577 30.300 -0.011 0.000 0.856 21 R HN 0.580 nan 8.270 nan 0.000 0.436 22 E N 1.158 121.356 120.200 -0.004 0.000 2.085 22 E HA -0.219 4.132 4.350 0.001 0.000 0.194 22 E C 1.538 178.195 176.600 0.095 0.000 0.994 22 E CA 1.524 57.924 56.400 -0.001 0.000 0.801 22 E CB 0.081 29.755 29.700 -0.044 0.000 0.743 22 E HN 0.429 nan 8.360 nan 0.000 0.453 23 E N 0.196 120.440 120.200 0.072 0.000 2.110 23 E HA -0.202 4.148 4.350 0.001 0.000 0.193 23 E C 2.086 178.733 176.600 0.079 0.000 0.988 23 E CA 1.250 57.693 56.400 0.070 0.000 0.804 23 E CB -0.024 29.706 29.700 0.049 0.000 0.745 23 E HN 0.352 nan 8.360 nan 0.000 0.458 24 E N -0.147 120.099 120.200 0.077 0.000 2.106 24 E HA -0.150 4.201 4.350 0.001 0.000 0.192 24 E C 1.635 178.240 176.600 0.009 0.000 0.984 24 E CA 0.732 57.141 56.400 0.016 0.000 0.806 24 E CB -0.042 29.631 29.700 -0.045 0.000 0.750 24 E HN 0.184 nan 8.360 nan 0.000 0.458 25 F N 0.523 120.448 119.950 -0.042 0.000 2.186 25 F HA -0.134 4.394 4.527 0.001 0.000 0.299 25 F C 2.273 178.079 175.800 0.010 0.000 1.090 25 F CA 1.092 59.080 58.000 -0.021 0.000 1.307 25 F CB -0.393 38.603 39.000 -0.007 0.000 1.019 25 F HN 0.028 nan 8.300 nan 0.000 0.489 26 A N -0.416 122.520 122.820 0.194 0.000 1.898 26 A HA -0.196 4.124 4.320 0.001 0.000 0.216 26 A C 2.070 179.730 177.584 0.127 0.000 1.181 26 A CA 1.746 53.877 52.037 0.156 0.000 0.620 26 A CB -0.702 18.370 19.000 0.121 0.000 0.819 26 A HN 0.298 nan 8.150 nan 0.000 0.442 27 E N 0.569 120.810 120.200 0.070 0.000 2.077 27 E HA -0.087 4.264 4.350 0.001 0.000 0.193 27 E C 1.969 178.573 176.600 0.007 0.000 0.989 27 E CA 1.657 58.072 56.400 0.024 0.000 0.800 27 E CB -0.513 29.189 29.700 0.004 0.000 0.746 27 E HN 0.452 nan 8.360 nan 0.000 0.452 28 A N 0.045 122.864 122.820 -0.002 0.000 1.902 28 A HA -0.146 4.175 4.320 0.001 0.000 0.217 28 A C 2.343 179.951 177.584 0.040 0.000 1.181 28 A CA 1.424 53.446 52.037 -0.026 0.000 0.623 28 A CB -1.095 17.844 19.000 -0.101 0.000 0.818 28 A HN 0.509 nan 8.150 nan 0.000 0.443 29 F N 0.383 120.273 119.950 -0.100 0.000 2.134 29 F HA -0.189 4.338 4.527 0.001 0.000 0.299 29 F C 2.341 178.064 175.800 -0.127 0.000 1.097 29 F CA 1.929 59.855 58.000 -0.124 0.000 1.264 29 F CB -0.010 38.931 39.000 -0.099 0.000 1.001 29 F HN 0.208 nan 8.300 nan 0.000 0.479 30 K N 0.489 120.840 120.400 -0.081 0.000 2.032 30 K HA -0.236 4.084 4.320 0.001 0.000 0.209 30 K C 1.754 178.238 176.600 -0.194 0.000 1.048 30 K CA 1.903 58.072 56.287 -0.197 0.000 0.927 30 K CB -0.239 32.210 32.500 -0.085 0.000 0.712 30 K HN 0.265 nan 8.250 nan 0.000 0.441 31 N N 0.708 119.336 118.700 -0.119 0.000 2.120 31 N HA -0.156 4.584 4.740 0.001 0.000 0.188 31 N C 1.697 177.126 175.510 -0.135 0.000 1.024 31 N CA 1.401 54.390 53.050 -0.100 0.000 0.852 31 N CB -0.437 38.016 38.487 -0.058 0.000 1.003 31 N HN 0.304 nan 8.380 nan 0.000 0.424 32 A N 1.280 123.973 122.820 -0.211 0.000 1.902 32 A HA -0.041 4.279 4.320 0.001 0.000 0.217 32 A C 2.401 179.700 177.584 -0.476 0.000 1.181 32 A CA 0.902 52.670 52.037 -0.447 0.000 0.623 32 A CB -0.700 17.873 19.000 -0.711 0.000 0.818 32 A HN 0.202 nan 8.150 nan 0.000 0.443 33 L N -0.991 119.959 121.223 -0.456 0.000 2.056 33 L HA -0.180 4.160 4.340 0.001 0.000 0.207 33 L C 2.572 179.289 176.870 -0.254 0.000 1.078 33 L CA 1.560 56.155 54.840 -0.408 0.000 0.749 33 L CB -0.551 41.175 42.059 -0.554 0.000 0.901 33 L HN 0.447 nan 8.230 nan 0.000 0.433 34 E N 0.287 120.361 120.200 -0.211 0.000 2.110 34 E HA -0.202 4.148 4.350 0.001 0.000 0.193 34 E C 2.267 178.800 176.600 -0.112 0.000 0.988 34 E CA 1.088 57.401 56.400 -0.144 0.000 0.804 34 E CB -0.028 29.606 29.700 -0.110 0.000 0.745 34 E HN 0.470 nan 8.360 nan 0.000 0.458 35 I N 0.726 121.253 120.570 -0.071 0.000 2.315 35 I HA -0.233 3.937 4.170 0.001 0.000 0.248 35 I C 2.437 178.559 176.117 0.008 0.000 1.117 35 I CA 0.732 62.036 61.300 0.005 0.000 1.404 35 I CB -0.230 37.856 38.000 0.142 0.000 1.071 35 I HN 0.096 nan 8.210 nan 0.000 0.419 36 A N 0.389 123.198 122.820 -0.019 0.000 1.933 36 A HA -0.122 4.199 4.320 0.001 0.000 0.218 36 A C 2.428 179.954 177.584 -0.096 0.000 1.175 36 A CA 1.458 53.479 52.037 -0.027 0.000 0.628 36 A CB -0.768 18.186 19.000 -0.076 0.000 0.814 36 A HN 0.232 nan 8.150 nan 0.000 0.444 37 V N 0.027 119.847 119.914 -0.156 0.000 2.270 37 V HA -0.311 3.809 4.120 0.001 0.000 0.245 37 V C 2.600 178.567 176.094 -0.212 0.000 1.043 37 V CA 2.228 64.373 62.300 -0.259 0.000 1.014 37 V CB -0.984 30.603 31.823 -0.394 0.000 0.645 37 V HN 0.659 nan 8.190 nan 0.000 0.447 38 Q N -0.403 119.303 119.800 -0.156 0.000 2.234 38 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 38 Q C 2.015 177.962 176.000 -0.089 0.000 0.980 38 Q CA 1.301 57.037 55.803 -0.112 0.000 0.869 38 Q CB -0.167 28.521 28.738 -0.083 0.000 0.912 38 Q HN 0.618 nan 8.270 nan 0.000 0.436 39 E N 0.467 120.617 120.200 -0.083 0.000 2.481 39 E HA -0.056 4.294 4.350 0.001 0.000 0.195 39 E C -0.020 176.532 176.600 -0.080 0.000 1.047 39 E CA -0.060 56.294 56.400 -0.077 0.000 0.867 39 E CB -0.187 29.471 29.700 -0.069 0.000 0.858 39 E HN 0.407 nan 8.360 nan 0.000 0.513 40 N N 0.800 119.449 118.700 -0.085 0.000 2.740 40 N HA -0.174 4.566 4.740 0.001 0.000 0.248 40 N C 0.100 175.571 175.510 -0.065 0.000 1.062 40 N CA 0.118 53.129 53.050 -0.066 0.000 0.704 40 N CB -0.962 37.500 38.487 -0.043 0.000 0.968 40 N HN 0.004 nan 8.380 nan 0.000 0.547 41 V N -2.327 117.535 119.914 -0.087 0.000 3.139 41 V HA 0.113 4.233 4.120 0.001 0.000 0.307 41 V C 1.334 177.365 176.094 -0.105 0.000 1.095 41 V CA 0.250 62.474 62.300 -0.126 0.000 1.160 41 V CB 1.178 32.918 31.823 -0.138 0.000 1.003 41 V HN 0.081 nan 8.190 nan 0.000 0.489 42 D N 1.848 122.134 120.400 -0.189 0.000 2.162 42 D HA 0.160 4.800 4.640 0.001 0.000 0.203 42 D C 0.296 176.505 176.300 -0.152 0.000 0.967 42 D CA 1.935 55.843 54.000 -0.153 0.000 0.840 42 D CB 0.089 40.734 40.800 -0.258 0.000 0.972 42 D HN 0.761 nan 8.370 nan 0.000 0.482 43 F N -1.506 118.319 119.950 -0.208 0.000 2.741 43 F HA 0.548 5.075 4.527 0.001 0.000 0.313 43 F C -1.522 174.321 175.800 0.071 0.000 1.153 43 F CA -1.426 56.518 58.000 -0.093 0.000 0.931 43 F CB 1.016 39.965 39.000 -0.085 0.000 1.335 43 F HN -0.393 nan 8.300 nan 0.000 0.460 44 I N 2.525 123.299 120.570 0.340 0.000 2.509 44 I HA 0.480 4.650 4.170 0.001 0.000 0.293 44 I C -1.109 175.269 176.117 0.435 0.000 1.020 44 I CA -0.809 60.659 61.300 0.280 0.000 1.088 44 I CB 2.067 40.157 38.000 0.151 0.000 1.267 44 I HN 0.466 nan 8.210 nan 0.000 0.430 45 L N 6.817 128.291 121.223 0.417 0.000 2.307 45 L HA 0.587 4.927 4.340 0.001 0.000 0.284 45 L C -0.636 176.449 176.870 0.358 0.000 1.023 45 L CA -0.589 54.486 54.840 0.392 0.000 0.810 45 L CB 1.840 44.087 42.059 0.314 0.000 1.231 45 L HN 0.459 nan 8.230 nan 0.000 0.423 46 I N 2.956 123.700 120.570 0.291 0.000 2.437 46 I HA 0.262 4.432 4.170 0.001 0.000 0.279 46 I C 0.500 176.752 176.117 0.224 0.000 1.028 46 I CA -0.320 61.121 61.300 0.236 0.000 1.142 46 I CB 1.827 39.917 38.000 0.149 0.000 1.266 46 I HN 0.689 nan 8.210 nan 0.000 0.461 47 A N 5.473 128.471 122.820 0.296 0.000 2.958 47 A HA 0.582 4.903 4.320 0.001 0.000 0.247 47 A C 0.994 178.794 177.584 0.360 0.000 1.679 47 A CA 0.412 52.633 52.037 0.308 0.000 1.345 47 A CB -1.050 18.181 19.000 0.386 0.000 1.013 47 A HN 1.060 nan 8.150 nan 0.000 0.641 48 G N -0.189 108.718 108.800 0.178 0.000 2.712 48 G HA2 0.178 4.139 3.960 0.001 0.000 0.686 48 G HA3 0.178 4.139 3.960 0.001 0.000 0.686 48 G C -0.264 174.548 174.900 -0.145 0.000 1.321 48 G CA -0.227 44.847 45.100 -0.042 0.000 0.813 48 G HN 0.860 nan 8.290 nan 0.000 0.599 49 D N -1.603 118.590 120.400 -0.344 0.000 2.835 49 D HA -0.171 4.469 4.640 0.001 0.000 0.230 49 D C 1.645 177.699 176.300 -0.410 0.000 1.130 49 D CA 1.324 55.091 54.000 -0.387 0.000 0.738 49 D CB -1.005 39.569 40.800 -0.377 0.000 1.090 49 D HN 1.147 nan 8.370 nan 0.000 0.433 50 L N -0.967 120.086 121.223 -0.284 0.000 2.046 50 L HA 0.094 4.434 4.340 0.001 0.000 0.208 50 L C 0.459 176.950 176.870 -0.632 0.000 1.077 50 L CA 1.793 56.363 54.840 -0.449 0.000 0.747 50 L CB -0.061 41.790 42.059 -0.346 0.000 0.896 50 L HN 0.087 nan 8.230 nan 0.000 0.432 51 F N -1.786 118.024 119.950 -0.233 0.000 2.492 51 F HA 0.271 4.798 4.527 0.001 0.000 0.327 51 F C 1.417 177.129 175.800 -0.146 0.000 1.079 51 F CA -0.409 57.504 58.000 -0.145 0.000 0.967 51 F CB 1.051 40.002 39.000 -0.082 0.000 1.169 51 F HN -0.068 nan 8.300 nan 0.000 0.472 52 H N 0.113 119.212 119.070 0.049 0.000 2.470 52 H HA 0.093 4.650 4.556 0.001 0.000 0.289 52 H C 0.563 176.035 175.328 0.240 0.000 1.033 52 H CA 1.115 57.227 56.048 0.106 0.000 1.331 52 H CB 0.377 30.206 29.762 0.111 0.000 1.414 52 H HN 0.371 nan 8.280 nan 0.000 0.545 53 S N -1.310 114.489 115.700 0.165 0.000 2.566 53 S HA 0.325 4.795 4.470 0.001 0.000 0.298 53 S C 1.063 175.660 174.600 -0.005 0.000 1.083 53 S CA -0.201 58.020 58.200 0.036 0.000 0.978 53 S CB 1.398 64.638 63.200 0.066 0.000 1.073 53 S HN 0.409 nan 8.310 nan 0.000 0.491 54 S N 2.810 118.470 115.700 -0.067 0.000 2.527 54 S HA 0.184 4.655 4.470 0.001 0.000 0.222 54 S C 0.851 175.379 174.600 -0.120 0.000 0.985 54 S CA 0.030 58.171 58.200 -0.098 0.000 0.921 54 S CB -0.243 62.897 63.200 -0.100 0.000 0.772 54 S HN 0.685 nan 8.310 nan 0.000 0.529 55 R N 2.504 122.949 120.500 -0.091 0.000 2.748 55 R HA 0.340 4.681 4.340 0.001 0.000 0.283 55 R C -2.762 173.497 176.300 -0.067 0.000 1.507 55 R CA -1.880 54.168 56.100 -0.087 0.000 1.666 55 R CB 0.739 31.006 30.300 -0.055 0.000 1.237 55 R HN 0.302 nan 8.270 nan 0.000 0.633 56 P HA -0.007 nan 4.420 nan 0.000 0.270 56 P C -0.300 176.988 177.300 -0.019 0.000 1.223 56 P CA 0.049 63.123 63.100 -0.043 0.000 0.785 56 P CB 1.107 32.725 31.700 -0.136 0.000 0.923 57 S N 1.005 116.726 115.700 0.035 0.000 2.614 57 S HA 0.248 4.718 4.470 0.001 0.000 0.265 57 S C -1.700 172.924 174.600 0.039 0.000 1.303 57 S CA -0.992 57.228 58.200 0.035 0.000 1.000 57 S CB 0.114 63.344 63.200 0.051 0.000 0.935 57 S HN 0.235 nan 8.310 nan 0.000 0.551 58 P HA 0.002 nan 4.420 nan 0.000 0.216 58 P C 1.661 178.996 177.300 0.058 0.000 1.150 58 P CA 1.639 64.763 63.100 0.040 0.000 0.843 58 P CB -0.443 31.276 31.700 0.031 0.000 0.787 59 G N -1.228 107.608 108.800 0.060 0.000 2.404 59 G HA2 -0.214 3.746 3.960 0.001 0.000 0.215 59 G HA3 -0.214 3.746 3.960 0.001 0.000 0.215 59 G C 1.480 176.438 174.900 0.096 0.000 1.174 59 G CA 1.350 46.491 45.100 0.068 0.000 0.780 59 G HN 0.171 nan 8.290 nan 0.000 0.537 60 T N 1.509 116.134 114.554 0.118 0.000 2.708 60 T HA -0.046 4.305 4.350 0.001 0.000 0.266 60 T C 2.444 177.292 174.700 0.246 0.000 1.037 60 T CA 0.952 63.161 62.100 0.181 0.000 1.146 60 T CB -0.251 68.749 68.868 0.221 0.000 0.865 60 T HN 0.133 nan 8.240 nan 0.000 0.435 61 L N 0.696 122.038 121.223 0.197 0.000 2.042 61 L HA -0.152 4.189 4.340 0.001 0.000 0.210 61 L C 2.709 179.695 176.870 0.192 0.000 1.076 61 L CA 1.507 56.468 54.840 0.201 0.000 0.749 61 L CB -0.481 41.637 42.059 0.098 0.000 0.893 61 L HN 0.225 nan 8.230 nan 0.000 0.432 62 K N 0.382 120.861 120.400 0.132 0.000 2.097 62 K HA -0.258 4.062 4.320 0.001 0.000 0.206 62 K C 2.233 178.897 176.600 0.106 0.000 1.049 62 K CA 1.519 57.865 56.287 0.098 0.000 0.933 62 K CB 0.077 32.616 32.500 0.065 0.000 0.717 62 K HN -0.058 nan 8.250 nan 0.000 0.442 63 K N 0.696 121.170 120.400 0.123 0.000 2.062 63 K HA 0.001 4.321 4.320 0.001 0.000 0.205 63 K C 1.734 178.421 176.600 0.145 0.000 1.051 63 K CA 1.510 57.867 56.287 0.116 0.000 0.941 63 K CB -0.470 32.098 32.500 0.113 0.000 0.719 63 K HN 0.206 nan 8.250 nan 0.000 0.440 64 A N 0.855 123.794 122.820 0.198 0.000 1.908 64 A HA -0.121 4.199 4.320 0.001 0.000 0.218 64 A C 2.295 180.008 177.584 0.216 0.000 1.181 64 A CA 1.792 53.964 52.037 0.225 0.000 0.627 64 A CB -0.727 18.483 19.000 0.351 0.000 0.818 64 A HN 0.356 nan 8.150 nan 0.000 0.445 65 I N -0.372 120.320 120.570 0.203 0.000 2.179 65 I HA -0.303 3.868 4.170 0.001 0.000 0.242 65 I C 2.994 179.168 176.117 0.095 0.000 1.088 65 I CA 1.131 62.528 61.300 0.162 0.000 1.357 65 I CB -0.357 37.723 38.000 0.134 0.000 1.051 65 I HN 0.379 nan 8.210 nan 0.000 0.409 66 A N 0.904 123.769 122.820 0.075 0.000 1.902 66 A HA -0.148 4.173 4.320 0.001 0.000 0.217 66 A C 2.294 179.892 177.584 0.023 0.000 1.181 66 A CA 1.333 53.393 52.037 0.038 0.000 0.623 66 A CB -0.818 18.202 19.000 0.034 0.000 0.818 66 A HN 0.375 nan 8.150 nan 0.000 0.443 67 L N -0.741 120.506 121.223 0.040 0.000 2.046 67 L HA -0.147 4.194 4.340 0.001 0.000 0.208 67 L C 2.366 179.189 176.870 -0.078 0.000 1.077 67 L CA 1.007 55.829 54.840 -0.031 0.000 0.747 67 L CB -0.579 41.495 42.059 0.026 0.000 0.896 67 L HN 0.348 nan 8.230 nan 0.000 0.432 68 L N -0.484 120.754 121.223 0.023 0.000 2.456 68 L HA -0.148 4.192 4.340 0.001 0.000 0.224 68 L C 2.558 179.425 176.870 -0.004 0.000 1.148 68 L CA 0.307 55.157 54.840 0.017 0.000 0.825 68 L CB -0.365 41.753 42.059 0.098 0.000 0.937 68 L HN 0.351 nan 8.230 nan 0.000 0.450 69 Q N -0.106 119.693 119.800 -0.002 0.000 2.291 69 Q HA -0.089 4.251 4.340 0.001 0.000 0.205 69 Q C 2.224 178.218 176.000 -0.011 0.000 0.970 69 Q CA 1.194 56.993 55.803 -0.006 0.000 0.876 69 Q CB -0.020 28.713 28.738 -0.008 0.000 0.935 69 Q HN 0.584 nan 8.270 nan 0.000 0.455 70 I N 1.738 122.291 120.570 -0.028 0.000 2.113 70 I HA -0.232 3.938 4.170 0.001 0.000 0.238 70 I C -0.558 175.604 176.117 0.075 0.000 1.070 70 I CA 1.358 62.658 61.300 0.000 0.000 1.332 70 I CB -1.555 36.395 38.000 -0.083 0.000 1.044 70 I HN 0.128 nan 8.210 nan 0.000 0.402 71 P HA -0.158 nan 4.420 nan 0.000 0.221 71 P C 1.353 178.699 177.300 0.077 0.000 1.150 71 P CA 1.405 64.534 63.100 0.049 0.000 0.800 71 P CB 0.018 31.708 31.700 -0.018 0.000 0.787 72 K N 1.133 121.552 120.400 0.031 0.000 2.063 72 K HA -0.162 4.159 4.320 0.001 0.000 0.208 72 K C 2.036 178.638 176.600 0.004 0.000 1.048 72 K CA 1.459 57.757 56.287 0.017 0.000 0.928 72 K CB -0.677 31.823 32.500 0.000 0.000 0.713 72 K HN -0.106 nan 8.250 nan 0.000 0.442 73 E N 0.148 120.327 120.200 -0.035 0.000 2.219 73 E HA -0.193 4.157 4.350 0.001 0.000 0.198 73 E C 1.107 177.518 176.600 -0.316 0.000 0.998 73 E CA 1.204 57.496 56.400 -0.180 0.000 0.818 73 E CB -0.280 29.258 29.700 -0.271 0.000 0.741 73 E HN 0.585 nan 8.360 nan 0.000 0.477 74 H N -0.425 118.651 119.070 0.009 0.000 2.505 74 H HA 0.253 4.810 4.556 0.001 0.000 0.286 74 H C 0.088 175.444 175.328 0.048 0.000 1.072 74 H CA 0.034 56.096 56.048 0.022 0.000 1.141 74 H CB 0.442 30.210 29.762 0.010 0.000 1.550 74 H HN -0.083 nan 8.280 nan 0.000 0.547 75 S N 0.907 116.678 115.700 0.118 0.000 3.581 75 S HA -0.174 4.297 4.470 0.001 0.000 0.354 75 S C 0.413 175.103 174.600 0.151 0.000 1.059 75 S CA 0.218 58.499 58.200 0.135 0.000 1.060 75 S CB -1.769 61.520 63.200 0.149 0.000 0.908 75 S HN 0.396 nan 8.310 nan 0.000 0.475 76 I N 2.878 123.520 120.570 0.121 0.000 2.287 76 I HA 0.229 4.400 4.170 0.001 0.000 0.290 76 I C -1.663 174.474 176.117 0.033 0.000 1.069 76 I CA -2.179 59.177 61.300 0.094 0.000 1.237 76 I CB 0.814 38.855 38.000 0.068 0.000 1.418 76 I HN -0.005 nan 8.210 nan 0.000 0.481 77 P HA 0.028 nan 4.420 nan 0.000 0.268 77 P C -0.593 176.615 177.300 -0.154 0.000 1.205 77 P CA 0.005 62.990 63.100 -0.192 0.000 0.771 77 P CB 1.291 32.559 31.700 -0.720 0.000 0.858 78 V N 4.315 124.115 119.914 -0.189 0.000 2.326 78 V HA 0.288 4.408 4.120 0.001 0.000 0.281 78 V C -0.041 175.972 176.094 -0.134 0.000 1.015 78 V CA -0.348 61.909 62.300 -0.072 0.000 0.823 78 V CB 0.063 31.877 31.823 -0.015 0.000 1.009 78 V HN 0.335 nan 8.190 nan 0.000 0.436 79 F N 3.273 123.329 119.950 0.177 0.000 2.408 79 F HA 0.805 5.333 4.527 0.001 0.000 0.344 79 F C 0.579 176.456 175.800 0.128 0.000 1.112 79 F CA -0.206 57.883 58.000 0.149 0.000 1.096 79 F CB 1.678 40.715 39.000 0.061 0.000 1.129 79 F HN 0.566 nan 8.300 nan 0.000 0.486 80 A N 3.897 126.880 122.820 0.272 0.000 2.587 80 A HA 0.902 5.222 4.320 0.001 0.000 0.293 80 A C -1.061 176.614 177.584 0.151 0.000 1.087 80 A CA -0.733 51.416 52.037 0.187 0.000 0.692 80 A CB 1.504 20.581 19.000 0.128 0.000 1.291 80 A HN 0.762 nan 8.150 nan 0.000 0.407 81 I N -1.964 118.678 120.570 0.121 0.000 3.002 81 I HA 0.703 4.873 4.170 0.001 0.000 0.310 81 I C -0.472 175.673 176.117 0.047 0.000 1.087 81 I CA -0.909 60.446 61.300 0.092 0.000 1.017 81 I CB 1.984 40.046 38.000 0.103 0.000 1.226 81 I HN 0.654 nan 8.210 nan 0.000 0.443 82 E N 1.696 121.907 120.200 0.018 0.000 2.301 82 E HA 0.509 4.859 4.350 0.001 0.000 0.275 82 E C 0.054 176.581 176.600 -0.123 0.000 1.030 82 E CA -0.575 55.800 56.400 -0.040 0.000 0.852 82 E CB 1.571 31.254 29.700 -0.029 0.000 1.060 82 E HN 0.829 nan 8.360 nan 0.000 0.401 83 G N 1.221 109.824 108.800 -0.329 0.000 2.568 83 G HA2 -0.002 3.959 3.960 0.001 0.000 0.293 83 G HA3 -0.002 3.959 3.960 0.001 0.000 0.293 83 G C 0.689 175.354 174.900 -0.392 0.000 1.347 83 G CA -0.537 44.094 45.100 -0.782 0.000 1.039 83 G HN 0.645 nan 8.290 nan 0.000 0.523 84 N N -0.968 117.421 118.700 -0.519 0.000 2.309 84 N HA -0.146 4.595 4.740 0.001 0.000 0.182 84 N C 1.375 176.696 175.510 -0.315 0.000 1.018 84 N CA 1.299 53.981 53.050 -0.613 0.000 0.876 84 N CB -0.493 37.342 38.487 -1.087 0.000 0.972 84 N HN 0.644 nan 8.380 nan 0.000 0.434 85 H N 0.851 119.748 119.070 -0.289 0.000 2.395 85 H HA -0.048 4.509 4.556 0.001 0.000 0.299 85 H C 0.440 175.655 175.328 -0.189 0.000 1.070 85 H CA 1.671 57.582 56.048 -0.229 0.000 1.356 85 H CB 0.288 29.914 29.762 -0.226 0.000 1.401 85 H HN 0.489 nan 8.280 nan 0.000 0.524 86 D N 0.051 120.412 120.400 -0.065 0.000 2.433 86 D HA -0.007 4.634 4.640 0.001 0.000 0.211 86 D C 0.784 177.039 176.300 -0.074 0.000 1.114 86 D CA -0.317 53.655 54.000 -0.048 0.000 0.837 86 D CB -0.102 40.723 40.800 0.043 0.000 0.984 86 D HN 0.330 nan 8.370 nan 0.000 0.505 87 R N 0.580 121.028 120.500 -0.086 0.000 2.637 87 R HA 0.518 4.858 4.340 0.001 0.000 0.269 87 R C -0.199 176.059 176.300 -0.070 0.000 1.089 87 R CA -0.448 55.612 56.100 -0.066 0.000 1.177 87 R CB 0.067 30.344 30.300 -0.039 0.000 1.091 87 R HN -0.012 nan 8.270 nan 0.000 0.540 88 T N -2.062 112.454 114.554 -0.062 0.000 2.848 88 T HA 0.091 4.442 4.350 0.001 0.000 0.285 88 T C 0.559 175.230 174.700 -0.049 0.000 0.995 88 T CA -0.965 61.099 62.100 -0.060 0.000 0.970 88 T CB 1.970 70.799 68.868 -0.065 0.000 0.976 88 T HN 0.827 nan 8.240 nan 0.000 0.441 89 Q N 2.173 121.947 119.800 -0.043 0.000 2.049 89 Q HA 0.030 4.370 4.340 0.001 0.000 0.198 89 Q C 0.240 176.221 176.000 -0.032 0.000 0.971 89 Q CA 0.805 56.585 55.803 -0.038 0.000 0.833 89 Q CB 0.282 29.002 28.738 -0.030 0.000 0.896 89 Q HN 0.607 nan 8.270 nan 0.000 0.434 90 R N -0.386 120.096 120.500 -0.030 0.000 2.393 90 R HA 0.519 4.860 4.340 0.001 0.000 0.315 90 R C -0.770 175.512 176.300 -0.030 0.000 0.952 90 R CA 0.283 56.368 56.100 -0.025 0.000 0.842 90 R CB 1.917 32.206 30.300 -0.019 0.000 1.163 90 R HN 0.449 nan 8.270 nan 0.000 0.450 91 G N 3.752 112.534 108.800 -0.029 0.000 2.629 91 G HA2 -0.148 3.812 3.960 0.001 0.000 0.686 91 G HA3 -0.148 3.812 3.960 0.001 0.000 0.686 91 G C -2.776 172.098 174.900 -0.045 0.000 1.232 91 G CA -1.289 43.790 45.100 -0.035 0.000 0.803 91 G HN 0.426 nan 8.290 nan 0.000 0.638 92 P HA 0.396 nan 4.420 nan 0.000 0.269 92 P C 0.555 177.804 177.300 -0.084 0.000 1.215 92 P CA 0.425 63.485 63.100 -0.066 0.000 0.780 92 P CB 1.169 32.824 31.700 -0.074 0.000 0.898 93 S N 0.458 116.103 115.700 -0.092 0.000 2.707 93 S HA 0.138 4.609 4.470 0.001 0.000 0.276 93 S C 1.237 175.741 174.600 -0.159 0.000 1.179 93 S CA -0.542 57.591 58.200 -0.112 0.000 0.992 93 S CB 0.824 63.973 63.200 -0.085 0.000 1.030 93 S HN 0.289 nan 8.310 nan 0.000 0.554 94 V N 0.984 120.766 119.914 -0.219 0.000 2.594 94 V HA -0.077 4.044 4.120 0.001 0.000 0.253 94 V C 1.898 177.861 176.094 -0.218 0.000 1.069 94 V CA 1.634 63.739 62.300 -0.324 0.000 1.082 94 V CB -1.087 30.320 31.823 -0.693 0.000 0.680 94 V HN 0.810 nan 8.190 nan 0.000 0.469 95 L N 0.043 121.200 121.223 -0.110 0.000 2.056 95 L HA -0.169 4.171 4.340 0.001 0.000 0.207 95 L C 2.295 179.102 176.870 -0.106 0.000 1.078 95 L CA 2.342 57.155 54.840 -0.045 0.000 0.749 95 L CB -0.924 41.139 42.059 0.006 0.000 0.901 95 L HN 0.434 nan 8.230 nan 0.000 0.433 96 N N 0.105 118.735 118.700 -0.117 0.000 2.069 96 N HA -0.238 4.502 4.740 0.001 0.000 0.191 96 N C 1.779 177.152 175.510 -0.227 0.000 1.031 96 N CA 0.927 53.899 53.050 -0.129 0.000 0.852 96 N CB -0.157 38.269 38.487 -0.103 0.000 1.018 96 N HN 0.111 nan 8.380 nan 0.000 0.423 97 L N 1.322 122.367 121.223 -0.297 0.000 2.012 97 L HA -0.109 4.231 4.340 0.001 0.000 0.210 97 L C 1.789 178.142 176.870 -0.862 0.000 1.073 97 L CA 1.505 56.029 54.840 -0.525 0.000 0.748 97 L CB -0.508 41.288 42.059 -0.439 0.000 0.891 97 L HN 0.225 nan 8.230 nan 0.000 0.431 98 L N -0.735 120.173 121.223 -0.524 0.000 2.131 98 L HA -0.218 4.123 4.340 0.001 0.000 0.210 98 L C 2.550 179.254 176.870 -0.278 0.000 1.092 98 L CA 1.536 56.152 54.840 -0.372 0.000 0.759 98 L CB -0.630 41.389 42.059 -0.068 0.000 0.903 98 L HN 0.464 nan 8.230 nan 0.000 0.435 99 E N 0.354 120.406 120.200 -0.246 0.000 2.106 99 E HA -0.236 4.114 4.350 0.001 0.000 0.192 99 E C 1.536 178.045 176.600 -0.151 0.000 0.984 99 E CA 1.277 57.563 56.400 -0.190 0.000 0.806 99 E CB 0.153 29.782 29.700 -0.118 0.000 0.750 99 E HN 0.418 nan 8.360 nan 0.000 0.458 100 D N -0.049 120.227 120.400 -0.207 0.000 2.182 100 D HA -0.167 4.474 4.640 0.001 0.000 0.201 100 D C 1.222 177.594 176.300 0.120 0.000 0.986 100 D CA 0.817 54.765 54.000 -0.087 0.000 0.847 100 D CB -0.178 40.533 40.800 -0.148 0.000 0.942 100 D HN 0.276 nan 8.370 nan 0.000 0.467 101 F N -0.265 119.659 119.950 -0.044 0.000 2.811 101 F HA 0.278 4.805 4.527 0.001 0.000 0.301 101 F C 1.990 177.753 175.800 -0.062 0.000 1.151 101 F CA 0.120 58.096 58.000 -0.040 0.000 1.412 101 F CB -0.697 38.286 39.000 -0.028 0.000 1.113 101 F HN -0.011 nan 8.300 nan 0.000 0.579 102 G N 0.689 109.519 108.800 0.050 0.000 2.160 102 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 102 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 102 G C 0.930 175.742 174.900 -0.146 0.000 1.008 102 G CA 0.546 45.603 45.100 -0.072 0.000 0.724 102 G HN 0.453 nan 8.290 nan 0.000 0.514 103 L N -1.022 120.130 121.223 -0.118 0.000 2.556 103 L HA 0.427 4.768 4.340 0.001 0.000 0.226 103 L C 1.236 177.989 176.870 -0.196 0.000 1.089 103 L CA 0.826 55.607 54.840 -0.098 0.000 0.864 103 L CB 0.356 42.441 42.059 0.044 0.000 1.067 103 L HN 0.520 nan 8.230 nan 0.000 0.477 104 V N -5.026 114.693 119.914 -0.324 0.000 3.206 104 V HA 0.489 4.609 4.120 0.001 0.000 0.305 104 V C -1.825 173.954 176.094 -0.526 0.000 1.257 104 V CA -0.959 61.145 62.300 -0.327 0.000 1.057 104 V CB 2.050 33.817 31.823 -0.093 0.000 1.075 104 V HN -0.006 nan 8.190 nan 0.000 0.443 105 Y N 0.423 120.653 120.300 -0.117 0.000 2.338 105 Y HA 0.718 5.268 4.550 0.001 0.000 0.333 105 Y C -0.034 175.895 175.900 0.048 0.000 0.968 105 Y CA -0.968 57.097 58.100 -0.058 0.000 1.123 105 Y CB 2.271 40.630 38.460 -0.168 0.000 1.165 105 Y HN 0.579 nan 8.280 nan 0.000 0.452 106 V N 5.712 125.736 119.914 0.183 0.000 2.406 106 V HA 0.261 4.382 4.120 0.001 0.000 0.272 106 V C 0.278 176.481 176.094 0.182 0.000 1.043 106 V CA -0.502 61.888 62.300 0.150 0.000 0.915 106 V CB 0.522 32.391 31.823 0.077 0.000 0.988 106 V HN 0.646 nan 8.190 nan 0.000 0.466 107 I N 4.198 124.883 120.570 0.192 0.000 2.499 107 I HA 0.783 4.954 4.170 0.001 0.000 0.296 107 I C 0.917 177.117 176.117 0.139 0.000 0.992 107 I CA 0.580 61.986 61.300 0.177 0.000 1.297 107 I CB 1.573 39.678 38.000 0.174 0.000 1.410 107 I HN 0.899 nan 8.210 nan 0.000 0.507 108 G N 5.592 114.480 108.800 0.146 0.000 2.318 108 G HA2 -0.048 3.912 3.960 0.001 0.000 0.367 108 G HA3 -0.048 3.912 3.960 0.001 0.000 0.367 108 G C -0.768 174.202 174.900 0.116 0.000 1.260 108 G CA -1.001 44.187 45.100 0.146 0.000 1.055 108 G HN 0.306 nan 8.290 nan 0.000 0.484 109 M N 0.702 120.355 119.600 0.088 0.000 2.240 109 M HA 0.568 5.048 4.480 0.001 0.000 0.333 109 M C 0.795 177.136 176.300 0.069 0.000 1.110 109 M CA 0.282 55.626 55.300 0.073 0.000 1.173 109 M CB 0.732 33.357 32.600 0.042 0.000 1.458 109 M HN 0.984 nan 8.290 nan 0.000 0.458 110 R N 0.198 120.753 120.500 0.092 0.000 2.687 110 R HA 0.371 4.711 4.340 0.001 0.000 0.265 110 R C -0.657 175.715 176.300 0.121 0.000 1.048 110 R CA -0.876 55.269 56.100 0.074 0.000 0.884 110 R CB 1.259 31.587 30.300 0.047 0.000 1.258 110 R HN 0.536 nan 8.270 nan 0.000 0.469 111 K N 0.264 120.712 120.400 0.081 0.000 2.167 111 K HA -0.035 4.286 4.320 0.001 0.000 0.203 111 K C 0.085 176.719 176.600 0.057 0.000 1.052 111 K CA 1.206 57.562 56.287 0.115 0.000 0.956 111 K CB 0.213 32.751 32.500 0.063 0.000 0.735 111 K HN 0.537 nan 8.250 nan 0.000 0.451 112 E N 1.786 121.934 120.200 -0.086 0.000 2.191 112 E HA 0.091 4.441 4.350 0.001 0.000 0.278 112 E C -0.953 175.367 176.600 -0.468 0.000 0.972 112 E CA -0.549 55.696 56.400 -0.258 0.000 0.804 112 E CB 1.159 30.775 29.700 -0.140 0.000 1.110 112 E HN -0.085 nan 8.360 nan 0.000 0.394 113 K N 2.574 122.482 120.400 -0.820 0.000 2.319 113 K HA 0.232 4.553 4.320 0.001 0.000 0.265 113 K C -1.157 175.279 176.600 -0.272 0.000 1.000 113 K CA -0.312 55.541 56.287 -0.722 0.000 0.943 113 K CB 1.095 33.168 32.500 -0.712 0.000 0.950 113 K HN 0.302 nan 8.250 nan 0.000 0.485 114 V N 2.683 122.514 119.914 -0.140 0.000 2.932 114 V HA 0.410 4.530 4.120 0.001 0.000 0.307 114 V C -2.009 174.078 176.094 -0.012 0.000 1.147 114 V CA -0.527 61.743 62.300 -0.050 0.000 0.951 114 V CB 2.222 34.043 31.823 -0.003 0.000 1.031 114 V HN 0.918 nan 8.190 nan 0.000 0.426 115 E N 4.899 125.096 120.200 -0.005 0.000 2.317 115 E HA 0.415 4.765 4.350 0.001 0.000 0.270 115 E C -1.370 175.224 176.600 -0.010 0.000 0.899 115 E CA -0.306 56.092 56.400 -0.004 0.000 0.814 115 E CB 2.019 31.713 29.700 -0.009 0.000 1.296 115 E HN 0.993 nan 8.360 nan 0.000 0.404 116 N N -0.317 118.369 118.700 -0.022 0.000 3.418 116 N HA 0.115 4.855 4.740 0.001 0.000 0.316 116 N C 0.688 176.108 175.510 -0.151 0.000 1.601 116 N CA -0.716 52.302 53.050 -0.053 0.000 0.805 116 N CB 0.655 39.148 38.487 0.010 0.000 1.873 116 N HN 0.216 nan 8.380 nan 0.000 0.615 117 E N -1.456 118.578 120.200 -0.276 0.000 2.265 117 E HA -0.129 4.221 4.350 0.001 0.000 0.196 117 E C -0.072 176.092 176.600 -0.727 0.000 0.996 117 E CA 1.268 57.333 56.400 -0.559 0.000 0.832 117 E CB -0.054 29.159 29.700 -0.811 0.000 0.756 117 E HN 0.635 nan 8.360 nan 0.000 0.491 118 Y N -0.955 119.213 120.300 -0.220 0.000 2.527 118 Y HA 0.348 4.899 4.550 0.001 0.000 0.247 118 Y C -0.057 175.790 175.900 -0.089 0.000 1.138 118 Y CA -0.563 57.397 58.100 -0.233 0.000 1.228 118 Y CB 1.039 39.088 38.460 -0.685 0.000 1.252 118 Y HN -0.139 nan 8.280 nan 0.000 0.531 119 L N -0.132 121.113 121.223 0.038 0.000 2.422 119 L HA 0.653 4.994 4.340 0.001 0.000 0.264 119 L C -0.553 176.347 176.870 0.050 0.000 0.984 119 L CA -0.685 54.211 54.840 0.092 0.000 0.819 119 L CB 2.712 44.849 42.059 0.131 0.000 1.330 119 L HN -0.181 nan 8.230 nan 0.000 0.410 120 T N 0.413 115.002 114.554 0.059 0.000 2.916 120 T HA 0.655 5.006 4.350 0.001 0.000 0.305 120 T C -1.042 173.694 174.700 0.060 0.000 1.119 120 T CA -0.283 61.843 62.100 0.043 0.000 1.008 120 T CB 1.740 70.627 68.868 0.031 0.000 1.129 120 T HN 0.579 nan 8.240 nan 0.000 0.480 121 S N 2.465 118.206 115.700 0.069 0.000 2.621 121 S HA 0.658 5.128 4.470 0.001 0.000 0.302 121 S C -0.960 173.715 174.600 0.125 0.000 1.093 121 S CA -0.902 57.369 58.200 0.118 0.000 1.017 121 S CB 1.710 65.002 63.200 0.154 0.000 1.077 121 S HN 0.804 nan 8.310 nan 0.000 0.517 122 E N 1.418 121.693 120.200 0.124 0.000 2.316 122 E HA 0.240 4.590 4.350 0.001 0.000 0.254 122 E C -0.673 175.911 176.600 -0.027 0.000 0.902 122 E CA -0.581 55.844 56.400 0.042 0.000 0.801 122 E CB 1.054 30.747 29.700 -0.011 0.000 1.270 122 E HN 0.565 nan 8.360 nan 0.000 0.414 123 R N 4.778 125.202 120.500 -0.126 0.000 2.570 123 R HA 0.192 4.532 4.340 0.001 0.000 0.277 123 R C -0.570 175.572 176.300 -0.263 0.000 1.039 123 R CA 0.164 56.010 56.100 -0.422 0.000 1.065 123 R CB 0.449 30.473 30.300 -0.460 0.000 0.964 123 R HN 0.530 nan 8.270 nan 0.000 0.428 124 L N 2.491 123.546 121.223 -0.281 0.000 2.332 124 L HA 0.358 4.699 4.340 0.001 0.000 0.269 124 L C 1.713 178.491 176.870 -0.153 0.000 1.016 124 L CA -0.580 54.157 54.840 -0.172 0.000 0.809 124 L CB 1.525 43.505 42.059 -0.131 0.000 1.280 124 L HN 0.905 nan 8.230 nan 0.000 0.447 125 G N 0.154 108.889 108.800 -0.109 0.000 2.527 125 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 125 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 125 G C 0.950 175.802 174.900 -0.080 0.000 1.117 125 G CA 0.727 45.775 45.100 -0.088 0.000 0.759 125 G HN 0.781 nan 8.290 nan 0.000 0.556 126 N N -0.379 118.271 118.700 -0.083 0.000 2.280 126 N HA 0.195 4.936 4.740 0.001 0.000 0.192 126 N C 1.561 177.031 175.510 -0.066 0.000 1.109 126 N CA 1.118 54.132 53.050 -0.060 0.000 0.855 126 N CB 0.131 38.595 38.487 -0.037 0.000 0.974 126 N HN 0.433 nan 8.380 nan 0.000 0.482 127 G N 0.006 108.735 108.800 -0.118 0.000 2.279 127 G HA2 -0.265 3.696 3.960 0.001 0.000 0.223 127 G HA3 -0.265 3.696 3.960 0.001 0.000 0.223 127 G C -0.028 174.762 174.900 -0.184 0.000 1.015 127 G CA 0.119 45.142 45.100 -0.129 0.000 0.621 127 G HN 0.449 nan 8.290 nan 0.000 0.506 128 E N -0.450 119.684 120.200 -0.109 0.000 2.397 128 E HA 0.504 4.854 4.350 0.001 0.000 0.254 128 E C -0.728 175.774 176.600 -0.164 0.000 1.231 128 E CA -0.146 56.255 56.400 0.002 0.000 0.954 128 E CB 0.414 30.140 29.700 0.044 0.000 1.024 128 E HN 0.335 nan 8.360 nan 0.000 0.481 129 Y N 0.222 120.520 120.300 -0.003 0.000 2.409 129 Y HA 0.275 4.825 4.550 0.001 0.000 0.343 129 Y C -0.298 175.601 175.900 -0.001 0.000 0.973 129 Y CA -0.956 57.142 58.100 -0.004 0.000 1.064 129 Y CB 1.051 39.513 38.460 0.003 0.000 1.207 129 Y HN 0.275 nan 8.280 nan 0.000 0.452 130 L N 4.383 125.667 121.223 0.103 0.000 2.260 130 L HA 0.567 4.907 4.340 0.001 0.000 0.289 130 L C -0.955 175.970 176.870 0.092 0.000 1.057 130 L CA -0.367 54.510 54.840 0.062 0.000 0.811 130 L CB 0.318 42.359 42.059 -0.029 0.000 1.184 130 L HN 0.445 nan 8.230 nan 0.000 0.429 131 V N 5.908 125.889 119.914 0.111 0.000 2.427 131 V HA 0.471 4.591 4.120 0.001 0.000 0.286 131 V C 0.094 176.254 176.094 0.109 0.000 1.034 131 V CA -0.703 61.662 62.300 0.109 0.000 0.893 131 V CB 1.382 33.275 31.823 0.116 0.000 0.982 131 V HN 0.706 nan 8.190 nan 0.000 0.452 132 K N 2.544 122.996 120.400 0.087 0.000 2.259 132 K HA 0.683 5.003 4.320 0.001 0.000 0.249 132 K C 0.193 176.851 176.600 0.097 0.000 0.942 132 K CA -0.568 55.772 56.287 0.088 0.000 0.816 132 K CB 2.207 34.725 32.500 0.030 0.000 1.155 132 K HN 0.841 nan 8.250 nan 0.000 0.428 133 G N 0.647 109.469 108.800 0.037 0.000 2.420 133 G HA2 0.471 4.431 3.960 0.001 0.000 0.284 133 G HA3 0.471 4.431 3.960 0.001 0.000 0.284 133 G C -0.866 173.949 174.900 -0.143 0.000 1.177 133 G CA -0.387 44.679 45.100 -0.056 0.000 0.841 133 G HN 0.280 nan 8.290 nan 0.000 0.527 134 V N 1.659 121.575 119.914 0.003 0.000 2.577 134 V HA 0.410 4.530 4.120 0.001 0.000 0.303 134 V C -1.405 174.779 176.094 0.149 0.000 1.042 134 V CA -0.715 61.592 62.300 0.011 0.000 0.872 134 V CB 1.723 33.561 31.823 0.024 0.000 0.998 134 V HN 0.732 nan 8.190 nan 0.000 0.423 135 Y N 5.200 125.453 120.300 -0.078 0.000 2.535 135 Y HA 0.508 5.059 4.550 0.001 0.000 0.341 135 Y C 0.465 176.389 175.900 0.041 0.000 1.041 135 Y CA -0.561 57.558 58.100 0.032 0.000 1.307 135 Y CB 0.531 38.874 38.460 -0.196 0.000 1.095 135 Y HN 0.812 nan 8.280 nan 0.000 0.534 136 K N 0.492 120.762 120.400 -0.216 0.000 1.791 136 K HA -0.307 4.014 4.320 0.001 0.000 0.140 136 K C 0.753 177.341 176.600 -0.020 0.000 1.312 136 K CA 1.945 58.155 56.287 -0.127 0.000 0.382 136 K CB -0.950 31.485 32.500 -0.109 0.000 0.635 136 K HN 0.789 nan 8.250 nan 0.000 0.838 137 D N 1.433 121.853 120.400 0.033 0.000 2.347 137 D HA -0.051 4.590 4.640 0.001 0.000 0.215 137 D C 0.697 177.036 176.300 0.065 0.000 0.976 137 D CA 0.619 54.647 54.000 0.048 0.000 0.884 137 D CB -0.130 40.709 40.800 0.064 0.000 0.915 137 D HN 0.176 nan 8.370 nan 0.000 0.526 138 L N 1.007 122.285 121.223 0.092 0.000 2.307 138 L HA 0.344 4.684 4.340 0.001 0.000 0.282 138 L C -0.506 176.352 176.870 -0.020 0.000 1.051 138 L CA -0.465 54.421 54.840 0.076 0.000 0.804 138 L CB 1.488 43.640 42.059 0.155 0.000 1.197 138 L HN -0.177 nan 8.230 nan 0.000 0.431 139 E N 5.172 125.342 120.200 -0.050 0.000 2.195 139 E HA 0.461 4.811 4.350 0.001 0.000 0.271 139 E C -1.209 175.293 176.600 -0.164 0.000 0.923 139 E CA -0.609 55.757 56.400 -0.058 0.000 0.790 139 E CB 2.385 32.151 29.700 0.109 0.000 1.155 139 E HN 0.513 nan 8.360 nan 0.000 0.402 140 I N 3.358 123.831 120.570 -0.161 0.000 2.390 140 I HA 0.199 4.369 4.170 0.001 0.000 0.283 140 I C -0.586 175.587 176.117 0.093 0.000 1.016 140 I CA -0.604 60.565 61.300 -0.218 0.000 1.151 140 I CB 0.488 38.145 38.000 -0.571 0.000 1.293 140 I HN 0.348 nan 8.210 nan 0.000 0.458 141 H N 3.893 122.899 119.070 -0.106 0.000 2.496 141 H HA 0.919 5.476 4.556 0.001 0.000 0.342 141 H C 0.453 175.603 175.328 -0.297 0.000 1.170 141 H CA -1.393 54.617 56.048 -0.063 0.000 1.274 141 H CB 1.815 31.617 29.762 0.067 0.000 1.538 141 H HN 0.765 nan 8.280 nan 0.000 0.542 142 G N -0.236 108.471 108.800 -0.155 0.000 2.336 142 G HA2 0.421 4.381 3.960 0.001 0.000 0.300 142 G HA3 0.421 4.381 3.960 0.001 0.000 0.300 142 G C -1.381 173.549 174.900 0.050 0.000 1.375 142 G CA -0.377 44.533 45.100 -0.316 0.000 0.885 142 G HN 0.738 nan 8.290 nan 0.000 0.599 143 M N -1.038 118.598 119.600 0.060 0.000 2.721 143 M HA 0.722 5.202 4.480 0.001 0.000 0.271 143 M C -0.539 175.815 176.300 0.090 0.000 1.259 143 M CA -1.132 54.266 55.300 0.162 0.000 0.835 143 M CB 2.030 34.815 32.600 0.307 0.000 1.689 143 M HN 0.782 nan 8.290 nan 0.000 0.470 144 K N 0.459 120.890 120.400 0.053 0.000 2.132 144 K HA 0.250 4.570 4.320 0.001 0.000 0.240 144 K C -0.835 175.798 176.600 0.055 0.000 1.036 144 K CA -0.588 55.731 56.287 0.054 0.000 0.888 144 K CB 0.397 32.905 32.500 0.013 0.000 1.071 144 K HN 0.665 nan 8.250 nan 0.000 0.502 145 Y N 1.280 121.573 120.300 -0.012 0.000 2.597 145 Y HA 0.058 4.608 4.550 0.001 0.000 0.336 145 Y C -0.657 175.174 175.900 -0.116 0.000 1.216 145 Y CA 0.243 58.351 58.100 0.014 0.000 1.463 145 Y CB 0.572 39.061 38.460 0.049 0.000 1.303 145 Y HN 0.423 nan 8.280 nan 0.000 0.576 146 M N 5.041 124.142 119.600 -0.833 0.000 2.518 146 M HA 0.256 4.736 4.480 0.001 0.000 0.300 146 M C -0.283 175.519 176.300 -0.830 0.000 1.175 146 M CA -0.844 53.939 55.300 -0.861 0.000 0.890 146 M CB 1.907 33.714 32.600 -1.322 0.000 1.710 146 M HN 0.786 nan 8.290 nan 0.000 0.453 147 S N 0.576 116.025 115.700 -0.418 0.000 2.589 147 S HA 0.284 4.754 4.470 0.001 0.000 0.265 147 S C 1.086 175.795 174.600 0.182 0.000 1.342 147 S CA -0.253 57.895 58.200 -0.086 0.000 1.005 147 S CB 0.646 63.891 63.200 0.075 0.000 0.909 147 S HN 0.634 nan 8.310 nan 0.000 0.555 148 S N 1.512 117.322 115.700 0.183 0.000 2.359 148 S HA -0.150 4.320 4.470 0.001 0.000 0.223 148 S C 2.373 177.116 174.600 0.239 0.000 1.039 148 S CA 1.408 59.741 58.200 0.221 0.000 1.042 148 S CB -1.311 61.939 63.200 0.082 0.000 0.915 148 S HN 0.937 nan 8.310 nan 0.000 0.439 149 A N 0.390 123.307 122.820 0.161 0.000 1.903 149 A HA -0.254 4.066 4.320 0.001 0.000 0.219 149 A C 1.882 179.560 177.584 0.156 0.000 1.191 149 A CA 2.041 54.155 52.037 0.129 0.000 0.638 149 A CB -1.318 17.743 19.000 0.102 0.000 0.823 149 A HN 0.786 nan 8.150 nan 0.000 0.451 150 W N -0.893 120.377 121.300 -0.050 0.000 2.425 150 W HA -0.100 4.561 4.660 0.001 0.000 0.277 150 W C 1.569 177.967 176.519 -0.203 0.000 1.231 150 W CA 1.508 58.762 57.345 -0.152 0.000 1.248 150 W CB -0.213 29.096 29.460 -0.251 0.000 1.117 150 W HN 0.296 nan 8.180 nan 0.000 0.568 151 F N 0.795 120.887 119.950 0.237 0.000 2.293 151 F HA -0.060 4.467 4.527 0.001 0.000 0.297 151 F C 2.240 177.990 175.800 -0.084 0.000 1.089 151 F CA 1.646 59.681 58.000 0.057 0.000 1.377 151 F CB -0.479 38.618 39.000 0.161 0.000 1.051 151 F HN -0.105 nan 8.300 nan 0.000 0.511 152 E N -0.024 120.247 120.200 0.120 0.000 2.150 152 E HA -0.117 4.233 4.350 0.001 0.000 0.193 152 E C 1.918 178.484 176.600 -0.057 0.000 0.985 152 E CA 0.931 57.355 56.400 0.041 0.000 0.814 152 E CB -0.211 29.520 29.700 0.051 0.000 0.752 152 E HN 0.329 nan 8.360 nan 0.000 0.466 153 A N 0.992 123.726 122.820 -0.143 0.000 2.307 153 A HA 0.082 4.402 4.320 0.001 0.000 0.218 153 A C 0.480 177.860 177.584 -0.340 0.000 1.228 153 A CA -0.118 51.796 52.037 -0.205 0.000 0.857 153 A CB 0.153 19.042 19.000 -0.184 0.000 0.897 153 A HN 0.086 nan 8.150 nan 0.000 0.495 154 N N 1.018 119.463 118.700 -0.426 0.000 2.651 154 N HA 0.056 4.797 4.740 0.001 0.000 0.277 154 N C -1.173 174.162 175.510 -0.290 0.000 1.787 154 N CA -0.423 52.328 53.050 -0.498 0.000 0.818 154 N CB 0.725 38.595 38.487 -1.029 0.000 1.316 154 N HN 0.070 nan 8.380 nan 0.000 0.503 155 K N 1.587 121.897 120.400 -0.149 0.000 2.569 155 K HA -0.099 4.221 4.320 0.001 0.000 0.280 155 K C 0.910 177.494 176.600 -0.026 0.000 0.984 155 K CA 0.763 57.021 56.287 -0.050 0.000 1.064 155 K CB 0.363 32.842 32.500 -0.035 0.000 0.866 155 K HN 0.326 nan 8.250 nan 0.000 0.492 156 E N 0.568 120.790 120.200 0.036 0.000 2.805 156 E HA -0.276 4.075 4.350 0.001 0.000 0.266 156 E C 0.947 177.585 176.600 0.063 0.000 1.092 156 E CA 0.581 57.018 56.400 0.062 0.000 0.781 156 E CB -1.558 28.165 29.700 0.038 0.000 1.379 156 E HN 0.596 nan 8.360 nan 0.000 0.433 157 I N 0.161 120.757 120.570 0.044 0.000 2.286 157 I HA -0.224 3.946 4.170 0.001 0.000 0.248 157 I C 2.181 178.384 176.117 0.144 0.000 1.115 157 I CA 1.386 62.692 61.300 0.011 0.000 1.392 157 I CB -0.107 37.791 38.000 -0.170 0.000 1.065 157 I HN 0.257 nan 8.210 nan 0.000 0.418 158 L N -0.200 121.209 121.223 0.310 0.000 2.017 158 L HA -0.239 4.102 4.340 0.001 0.000 0.208 158 L C 2.483 179.570 176.870 0.362 0.000 1.073 158 L CA 1.546 56.660 54.840 0.456 0.000 0.745 158 L CB -0.752 41.580 42.059 0.456 0.000 0.894 158 L HN 0.152 nan 8.230 nan 0.000 0.432 159 K N -0.287 120.260 120.400 0.246 0.000 2.147 159 K HA -0.142 4.179 4.320 0.001 0.000 0.205 159 K C 2.251 178.933 176.600 0.137 0.000 1.049 159 K CA 1.093 57.506 56.287 0.209 0.000 0.936 159 K CB -0.054 32.539 32.500 0.155 0.000 0.722 159 K HN 0.256 nan 8.250 nan 0.000 0.446 160 R N 0.333 120.875 120.500 0.070 0.000 2.093 160 R HA 0.021 4.362 4.340 0.001 0.000 0.224 160 R C 2.203 178.461 176.300 -0.070 0.000 1.101 160 R CA 0.830 56.931 56.100 0.000 0.000 0.979 160 R CB -0.085 30.196 30.300 -0.031 0.000 0.877 160 R HN 0.140 nan 8.270 nan 0.000 0.441 161 L N -0.575 120.545 121.223 -0.171 0.000 2.162 161 L HA 0.034 4.375 4.340 0.001 0.000 0.205 161 L C 0.113 176.647 176.870 -0.561 0.000 1.086 161 L CA 0.721 55.259 54.840 -0.504 0.000 0.778 161 L CB 0.146 41.648 42.059 -0.927 0.000 0.928 161 L HN 0.000 nan 8.230 nan 0.000 0.446 162 F N 0.117 120.172 119.950 0.175 0.000 2.347 162 F HA 0.413 4.940 4.527 0.001 0.000 0.366 162 F C 0.145 176.168 175.800 0.372 0.000 1.107 162 F CA -0.698 57.480 58.000 0.297 0.000 1.058 162 F CB 0.728 39.930 39.000 0.337 0.000 1.236 162 F HN -0.231 nan 8.300 nan 0.000 0.456 163 R N 4.324 125.078 120.500 0.423 0.000 2.288 163 R HA 0.370 4.710 4.340 0.001 0.000 0.326 163 R C -2.642 173.760 176.300 0.170 0.000 0.959 163 R CA -1.896 54.342 56.100 0.229 0.000 0.834 163 R CB 1.284 31.655 30.300 0.118 0.000 1.157 163 R HN 0.288 nan 8.270 nan 0.000 0.470 164 P HA -0.016 nan 4.420 nan 0.000 0.271 164 P C 0.042 177.178 177.300 -0.272 0.000 1.218 164 P CA -0.140 62.562 63.100 -0.664 0.000 0.780 164 P CB 1.022 31.875 31.700 -1.412 0.000 0.901 165 T N -1.554 112.871 114.554 -0.215 0.000 2.865 165 T HA 0.070 4.421 4.350 0.001 0.000 0.302 165 T C 1.112 175.720 174.700 -0.154 0.000 1.078 165 T CA -0.028 62.012 62.100 -0.101 0.000 0.942 165 T CB -0.004 68.844 68.868 -0.033 0.000 1.387 165 T HN 0.307 nan 8.240 nan 0.000 0.557 166 D N -0.007 120.338 120.400 -0.090 0.000 2.144 166 D HA -0.126 4.514 4.640 0.001 0.000 0.199 166 D C 0.660 176.901 176.300 -0.098 0.000 0.984 166 D CA 1.053 55.004 54.000 -0.081 0.000 0.834 166 D CB -0.249 40.530 40.800 -0.036 0.000 0.955 166 D HN 0.670 nan 8.370 nan 0.000 0.465 167 N N -0.611 118.038 118.700 -0.084 0.000 2.716 167 N HA 0.473 5.214 4.740 0.001 0.000 0.253 167 N C -1.694 173.766 175.510 -0.084 0.000 1.170 167 N CA -0.351 52.664 53.050 -0.057 0.000 0.807 167 N CB 0.797 39.317 38.487 0.056 0.000 1.183 167 N HN 0.066 nan 8.380 nan 0.000 0.524 168 A N 2.741 125.446 122.820 -0.191 0.000 2.515 168 A HA 0.688 5.009 4.320 0.001 0.000 0.296 168 A C -1.334 176.216 177.584 -0.056 0.000 1.094 168 A CA -0.588 51.341 52.037 -0.180 0.000 0.718 168 A CB 1.311 20.079 19.000 -0.387 0.000 1.307 168 A HN 0.390 nan 8.150 nan 0.000 0.408 169 I N 0.931 121.470 120.570 -0.051 0.000 2.603 169 I HA 0.517 4.687 4.170 0.001 0.000 0.300 169 I C -0.918 175.010 176.117 -0.316 0.000 1.017 169 I CA -0.678 60.564 61.300 -0.098 0.000 1.098 169 I CB 1.501 39.419 38.000 -0.138 0.000 1.279 169 I HN 0.595 nan 8.210 nan 0.000 0.437 170 L N 6.438 127.317 121.223 -0.575 0.000 2.333 170 L HA 0.611 4.951 4.340 0.001 0.000 0.280 170 L C -0.737 175.889 176.870 -0.406 0.000 1.004 170 L CA -0.320 54.054 54.840 -0.778 0.000 0.820 170 L CB 1.494 42.812 42.059 -1.236 0.000 1.247 170 L HN 0.662 nan 8.230 nan 0.000 0.416 171 M N 6.199 125.606 119.600 -0.322 0.000 2.243 171 M HA 0.680 5.160 4.480 0.001 0.000 0.324 171 M C -1.986 174.232 176.300 -0.136 0.000 1.031 171 M CA -0.279 54.923 55.300 -0.164 0.000 0.949 171 M CB 1.017 33.569 32.600 -0.080 0.000 1.615 171 M HN 0.607 nan 8.290 nan 0.000 0.430 172 L N 2.858 124.044 121.223 -0.062 0.000 2.415 172 L HA 0.463 4.804 4.340 0.001 0.000 0.256 172 L C -1.349 175.588 176.870 0.113 0.000 1.010 172 L CA -0.991 53.852 54.840 0.005 0.000 0.826 172 L CB 2.430 44.461 42.059 -0.046 0.000 1.405 172 L HN 0.685 nan 8.230 nan 0.000 0.410 173 H N 2.155 121.290 119.070 0.107 0.000 2.697 173 H HA 0.508 5.064 4.556 0.001 0.000 0.270 173 H C -1.355 174.088 175.328 0.191 0.000 1.188 173 H CA -0.198 55.964 56.048 0.191 0.000 1.322 173 H CB 0.558 30.445 29.762 0.208 0.000 1.405 173 H HN 0.376 nan 8.280 nan 0.000 0.502 174 Q N 2.674 122.482 119.800 0.015 0.000 2.472 174 Q HA 0.313 4.654 4.340 0.001 0.000 0.281 174 Q C -0.445 175.618 176.000 0.105 0.000 0.997 174 Q CA -0.773 55.015 55.803 -0.025 0.000 0.828 174 Q CB 1.878 30.579 28.738 -0.062 0.000 1.443 174 Q HN 0.771 nan 8.270 nan 0.000 0.390 175 G N 0.238 109.118 108.800 0.134 0.000 2.372 175 G HA2 0.480 4.440 3.960 0.001 0.000 0.283 175 G HA3 0.480 4.440 3.960 0.001 0.000 0.283 175 G C -0.478 174.537 174.900 0.192 0.000 1.177 175 G CA -0.210 45.053 45.100 0.270 0.000 0.842 175 G HN 0.202 nan 8.290 nan 0.000 0.503 176 V N 3.551 123.557 119.914 0.153 0.000 2.427 176 V HA 0.257 4.377 4.120 0.001 0.000 0.286 176 V C 1.706 177.721 176.094 -0.131 0.000 1.034 176 V CA -0.672 61.630 62.300 0.005 0.000 0.893 176 V CB 1.402 33.222 31.823 -0.005 0.000 0.982 176 V HN 0.992 nan 8.190 nan 0.000 0.452 177 R N 2.733 123.011 120.500 -0.371 0.000 2.115 177 R HA -0.234 4.107 4.340 0.001 0.000 0.239 177 R C 1.790 177.794 176.300 -0.494 0.000 1.133 177 R CA 2.578 58.145 56.100 -0.889 0.000 0.935 177 R CB 0.070 29.707 30.300 -1.104 0.000 0.853 177 R HN 0.846 nan 8.270 nan 0.000 0.433 178 E N -0.360 119.647 120.200 -0.322 0.000 2.160 178 E HA -0.144 4.207 4.350 0.001 0.000 0.195 178 E C 1.902 178.390 176.600 -0.187 0.000 0.991 178 E CA 1.389 57.669 56.400 -0.200 0.000 0.810 178 E CB -0.027 29.603 29.700 -0.117 0.000 0.742 178 E HN 0.206 nan 8.360 nan 0.000 0.466 179 V N 0.187 119.945 119.914 -0.260 0.000 2.379 179 V HA -0.186 3.934 4.120 0.001 0.000 0.245 179 V C 2.058 177.924 176.094 -0.380 0.000 1.044 179 V CA 1.758 63.757 62.300 -0.501 0.000 1.036 179 V CB -0.386 31.083 31.823 -0.589 0.000 0.664 179 V HN 0.212 nan 8.190 nan 0.000 0.453 180 S N -0.194 115.368 115.700 -0.229 0.000 2.355 180 S HA -0.177 4.294 4.470 0.001 0.000 0.222 180 S C 1.916 176.461 174.600 -0.092 0.000 1.031 180 S CA 1.408 59.541 58.200 -0.111 0.000 0.993 180 S CB -0.256 62.989 63.200 0.074 0.000 0.859 180 S HN 0.671 nan 8.310 nan 0.000 0.453 181 E N 1.635 121.764 120.200 -0.118 0.000 2.058 181 E HA -0.144 4.206 4.350 0.001 0.000 0.194 181 E C 2.391 178.955 176.600 -0.060 0.000 0.997 181 E CA 1.018 57.366 56.400 -0.086 0.000 0.801 181 E CB -0.342 29.284 29.700 -0.123 0.000 0.746 181 E HN 0.503 nan 8.360 nan 0.000 0.450 182 A N 1.382 124.162 122.820 -0.066 0.000 1.958 182 A HA -0.215 4.105 4.320 0.001 0.000 0.221 182 A C 1.938 179.524 177.584 0.004 0.000 1.178 182 A CA 1.501 53.535 52.037 -0.006 0.000 0.642 182 A CB -0.382 18.650 19.000 0.054 0.000 0.816 182 A HN 0.084 nan 8.150 nan 0.000 0.453 183 R N -1.715 118.766 120.500 -0.030 0.000 2.466 183 R HA 0.287 4.628 4.340 0.001 0.000 0.279 183 R C 1.143 177.440 176.300 -0.005 0.000 0.976 183 R CA 0.466 56.559 56.100 -0.011 0.000 1.081 183 R CB -0.049 30.229 30.300 -0.036 0.000 1.215 183 R HN 0.660 nan 8.270 nan 0.000 0.546 184 G N 1.210 110.003 108.800 -0.012 0.000 2.166 184 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 184 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 184 G C -0.086 174.800 174.900 -0.025 0.000 0.986 184 G CA 0.406 45.500 45.100 -0.011 0.000 0.683 184 G HN 0.424 nan 8.290 nan 0.000 0.527 185 E N 0.461 120.643 120.200 -0.031 0.000 2.280 185 E HA 0.450 4.801 4.350 0.001 0.000 0.264 185 E C 0.116 176.658 176.600 -0.096 0.000 1.064 185 E CA -0.080 56.282 56.400 -0.063 0.000 0.900 185 E CB 0.633 30.336 29.700 0.006 0.000 1.123 185 E HN 0.431 nan 8.360 nan 0.000 0.418 186 D N 1.045 121.253 120.400 -0.321 0.000 2.788 186 D HA 0.057 4.698 4.640 0.001 0.000 0.289 186 D C -0.894 175.175 176.300 -0.386 0.000 1.340 186 D CA -0.289 53.566 54.000 -0.242 0.000 0.831 186 D CB -0.035 40.600 40.800 -0.275 0.000 1.103 186 D HN 0.261 nan 8.370 nan 0.000 0.476 187 Y N 1.364 121.721 120.300 0.095 0.000 2.345 187 Y HA 0.466 5.017 4.550 0.001 0.000 0.331 187 Y C -0.386 175.584 175.900 0.117 0.000 0.959 187 Y CA -1.276 56.822 58.100 -0.003 0.000 1.204 187 Y CB 0.829 39.310 38.460 0.035 0.000 1.135 187 Y HN 0.039 nan 8.280 nan 0.000 0.477 188 F N -0.964 119.084 119.950 0.163 0.000 2.719 188 F HA 0.679 5.206 4.527 0.001 0.000 0.309 188 F C -0.329 175.493 175.800 0.037 0.000 1.138 188 F CA -1.324 56.720 58.000 0.074 0.000 0.943 188 F CB 1.501 40.501 39.000 -0.001 0.000 1.304 188 F HN 0.099 nan 8.300 nan 0.000 0.445 189 E N 1.545 121.828 120.200 0.139 0.000 2.514 189 E HA 0.378 4.729 4.350 0.001 0.000 0.215 189 E C -0.079 176.438 176.600 -0.139 0.000 0.946 189 E CA 0.471 56.864 56.400 -0.011 0.000 1.038 189 E CB 1.307 30.966 29.700 -0.068 0.000 1.069 189 E HN 0.636 nan 8.360 nan 0.000 0.503 190 I N -4.142 116.381 120.570 -0.079 0.000 3.263 190 I HA 0.812 4.983 4.170 0.001 0.000 0.314 190 I C -0.363 175.685 176.117 -0.116 0.000 1.269 190 I CA -1.588 59.594 61.300 -0.197 0.000 0.942 190 I CB 1.821 39.543 38.000 -0.462 0.000 1.305 190 I HN -0.101 nan 8.210 nan 0.000 0.474 191 G N 0.785 109.483 108.800 -0.169 0.000 2.537 191 G HA2 0.547 4.508 3.960 0.001 0.000 0.308 191 G HA3 0.547 4.508 3.960 0.001 0.000 0.308 191 G C 0.178 174.921 174.900 -0.261 0.000 1.237 191 G CA -0.954 44.016 45.100 -0.218 0.000 0.968 191 G HN 0.774 nan 8.290 nan 0.000 0.481 192 L N 0.769 121.807 121.223 -0.307 0.000 2.081 192 L HA -0.124 4.216 4.340 0.001 0.000 0.212 192 L C 3.027 179.555 176.870 -0.571 0.000 1.080 192 L CA 1.659 56.184 54.840 -0.526 0.000 0.754 192 L CB -0.319 41.488 42.059 -0.420 0.000 0.893 192 L HN 0.723 nan 8.230 nan 0.000 0.433 193 G N -0.660 108.010 108.800 -0.217 0.000 2.462 193 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 193 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 193 G C 1.125 176.004 174.900 -0.035 0.000 1.121 193 G CA 0.888 45.968 45.100 -0.033 0.000 0.758 193 G HN 0.378 nan 8.290 nan 0.000 0.559 194 D N 0.194 120.528 120.400 -0.110 0.000 2.269 194 D HA 0.011 4.652 4.640 0.001 0.000 0.208 194 D C 1.309 177.599 176.300 -0.017 0.000 0.963 194 D CA 0.107 54.082 54.000 -0.042 0.000 0.864 194 D CB 0.090 40.847 40.800 -0.071 0.000 0.936 194 D HN 0.258 nan 8.370 nan 0.000 0.505 195 L N 2.994 124.117 121.223 -0.168 0.000 2.456 195 L HA 0.112 4.453 4.340 0.001 0.000 0.272 195 L C -1.940 175.057 176.870 0.211 0.000 1.189 195 L CA -1.355 53.429 54.840 -0.095 0.000 0.846 195 L CB 0.063 41.806 42.059 -0.525 0.000 1.111 195 L HN -0.164 nan 8.230 nan 0.000 0.475 196 P HA 0.115 nan 4.420 nan 0.000 0.275 196 P C -0.922 176.722 177.300 0.574 0.000 1.227 196 P CA -0.369 62.997 63.100 0.443 0.000 0.781 196 P CB 0.777 32.794 31.700 0.528 0.000 0.906 197 E N 0.693 121.122 120.200 0.382 0.000 2.349 197 E HA 0.414 4.765 4.350 0.001 0.000 0.265 197 E C 0.980 177.695 176.600 0.192 0.000 1.064 197 E CA -0.286 56.276 56.400 0.270 0.000 0.886 197 E CB 0.299 30.028 29.700 0.048 0.000 1.036 197 E HN 0.768 nan 8.360 nan 0.000 0.413 198 G N 1.053 109.930 108.800 0.129 0.000 2.218 198 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 198 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 198 G C -0.354 174.434 174.900 -0.186 0.000 0.994 198 G CA -0.477 44.590 45.100 -0.054 0.000 0.637 198 G HN 0.445 nan 8.290 nan 0.000 0.505 199 Y N 0.401 120.653 120.300 -0.079 0.000 2.326 199 Y HA 0.548 5.098 4.550 0.001 0.000 0.333 199 Y C 1.940 177.614 175.900 -0.375 0.000 1.240 199 Y CA -0.082 57.808 58.100 -0.350 0.000 1.365 199 Y CB 0.808 38.862 38.460 -0.677 0.000 1.289 199 Y HN 0.009 nan 8.280 nan 0.000 0.548 200 L N 2.033 123.076 121.223 -0.300 0.000 2.492 200 L HA 0.008 4.349 4.340 0.001 0.000 0.223 200 L C -0.647 176.120 176.870 -0.171 0.000 1.132 200 L CA 0.515 55.093 54.840 -0.436 0.000 0.850 200 L CB -0.072 41.297 42.059 -1.151 0.000 0.966 200 L HN 0.596 nan 8.230 nan 0.000 0.454 201 Y N -1.278 118.847 120.300 -0.291 0.000 2.465 201 Y HA 0.307 4.857 4.550 0.001 0.000 0.323 201 Y C -1.566 174.145 175.900 -0.316 0.000 1.191 201 Y CA -1.237 56.819 58.100 -0.074 0.000 1.082 201 Y CB 1.065 39.677 38.460 0.254 0.000 1.334 201 Y HN -0.133 nan 8.280 nan 0.000 0.449 202 Y N 4.633 124.707 120.300 -0.376 0.000 2.587 202 Y HA 0.662 5.212 4.550 0.001 0.000 0.328 202 Y C 0.187 175.811 175.900 -0.461 0.000 0.980 202 Y CA -0.715 57.190 58.100 -0.325 0.000 1.272 202 Y CB 1.353 39.651 38.460 -0.269 0.000 1.094 202 Y HN 0.724 nan 8.280 nan 0.000 0.503 203 A N 5.898 128.622 122.820 -0.159 0.000 2.415 203 A HA 0.554 4.874 4.320 0.001 0.000 0.309 203 A C -0.316 177.213 177.584 -0.092 0.000 1.356 203 A CA -0.286 51.630 52.037 -0.202 0.000 0.998 203 A CB -0.419 18.443 19.000 -0.231 0.000 1.145 203 A HN 0.798 nan 8.150 nan 0.000 0.545 204 L N 1.879 123.091 121.223 -0.018 0.000 2.376 204 L HA 0.883 5.224 4.340 0.001 0.000 0.267 204 L C 0.778 177.730 176.870 0.137 0.000 1.035 204 L CA -0.713 54.051 54.840 -0.126 0.000 0.800 204 L CB 1.917 43.533 42.059 -0.739 0.000 1.290 204 L HN 0.702 nan 8.230 nan 0.000 0.462 205 G N -1.958 106.927 108.800 0.142 0.000 2.698 205 G HA2 0.514 4.475 3.960 0.001 0.000 0.293 205 G HA3 0.514 4.475 3.960 0.001 0.000 0.293 205 G C -0.891 174.041 174.900 0.053 0.000 1.437 205 G CA 0.082 45.351 45.100 0.283 0.000 0.852 205 G HN 0.783 nan 8.290 nan 0.000 0.499 206 H N -0.762 118.221 119.070 -0.145 0.000 4.484 206 H HA -0.160 4.396 4.556 0.001 0.000 0.108 206 H C -0.052 175.138 175.328 -0.229 0.000 0.626 206 H CA 0.529 56.355 56.048 -0.369 0.000 0.937 206 H CB -1.423 28.033 29.762 -0.510 0.000 0.403 206 H HN 0.497 nan 8.280 nan 0.000 0.780 207 I N 2.792 123.140 120.570 -0.370 0.000 2.371 207 I HA 0.116 4.287 4.170 0.001 0.000 0.290 207 I C 1.217 177.210 176.117 -0.205 0.000 1.028 207 I CA 0.075 61.031 61.300 -0.573 0.000 1.345 207 I CB 0.885 38.271 38.000 -1.023 0.000 1.407 207 I HN 0.442 nan 8.210 nan 0.000 0.501 208 H N 4.935 123.787 119.070 -0.364 0.000 2.529 208 H HA 0.091 4.647 4.556 0.001 0.000 0.277 208 H C 0.017 175.268 175.328 -0.129 0.000 0.999 208 H CA 0.329 56.215 56.048 -0.271 0.000 1.256 208 H CB 0.287 29.785 29.762 -0.441 0.000 1.402 208 H HN 0.405 nan 8.280 nan 0.000 0.566 209 K N 2.490 122.888 120.400 -0.003 0.000 2.316 209 K HA 0.148 4.469 4.320 0.001 0.000 0.267 209 K C -0.163 176.467 176.600 0.050 0.000 1.025 209 K CA -0.604 55.685 56.287 0.004 0.000 0.896 209 K CB 1.736 34.221 32.500 -0.025 0.000 1.124 209 K HN 0.311 nan 8.250 nan 0.000 0.451 210 R N 2.035 122.587 120.500 0.086 0.000 2.547 210 R HA -0.112 4.228 4.340 0.001 0.000 0.269 210 R C -0.985 175.438 176.300 0.205 0.000 0.968 210 R CA 0.547 56.747 56.100 0.166 0.000 1.101 210 R CB 0.092 30.460 30.300 0.115 0.000 0.898 210 R HN 0.597 nan 8.270 nan 0.000 0.416 211 Y N 0.010 120.361 120.300 0.085 0.000 2.519 211 Y HA 0.272 4.823 4.550 0.001 0.000 0.336 211 Y C -1.461 174.457 175.900 0.030 0.000 1.089 211 Y CA -0.942 57.195 58.100 0.061 0.000 1.025 211 Y CB 2.372 40.898 38.460 0.111 0.000 1.318 211 Y HN 0.903 nan 8.280 nan 0.000 0.452 212 E N 4.208 124.256 120.200 -0.254 0.000 2.260 212 E HA 0.494 4.844 4.350 0.001 0.000 0.266 212 E C -1.648 174.797 176.600 -0.259 0.000 0.887 212 E CA -0.352 55.937 56.400 -0.186 0.000 0.777 212 E CB 2.020 31.623 29.700 -0.163 0.000 1.205 212 E HN 0.722 nan 8.360 nan 0.000 0.414 213 T N 1.596 116.091 114.554 -0.098 0.000 2.604 213 T HA 0.553 4.903 4.350 0.001 0.000 0.267 213 T C -1.294 173.397 174.700 -0.014 0.000 0.923 213 T CA -0.441 61.622 62.100 -0.062 0.000 1.077 213 T CB 1.639 70.546 68.868 0.064 0.000 1.392 213 T HN 0.298 nan 8.240 nan 0.000 0.531 214 S N -0.095 115.617 115.700 0.020 0.000 2.541 214 S HA 0.722 5.192 4.470 0.001 0.000 0.280 214 S C -2.174 172.486 174.600 0.099 0.000 1.112 214 S CA -0.517 57.710 58.200 0.044 0.000 0.925 214 S CB 1.206 64.421 63.200 0.025 0.000 1.067 214 S HN 0.625 nan 8.310 nan 0.000 0.479 215 Y N 2.967 123.221 120.300 -0.078 0.000 2.442 215 Y HA 0.488 5.039 4.550 0.001 0.000 0.330 215 Y C 0.248 176.120 175.900 -0.046 0.000 1.100 215 Y CA 0.053 58.071 58.100 -0.136 0.000 1.034 215 Y CB 1.793 40.044 38.460 -0.347 0.000 1.285 215 Y HN 0.875 nan 8.280 nan 0.000 0.440 216 S N 4.012 119.314 115.700 -0.664 0.000 3.581 216 S HA -0.189 4.282 4.470 0.001 0.000 0.354 216 S C 1.077 175.603 174.600 -0.125 0.000 1.059 216 S CA 2.044 59.975 58.200 -0.449 0.000 1.060 216 S CB -1.736 61.196 63.200 -0.447 0.000 0.908 216 S HN 2.544 nan 8.310 nan 0.000 0.475 217 G N -1.303 107.449 108.800 -0.080 0.000 2.162 217 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 217 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 217 G C 0.072 175.000 174.900 0.046 0.000 0.976 217 G CA 0.550 45.642 45.100 -0.013 0.000 0.655 217 G HN 1.405 nan 8.290 nan 0.000 0.533 218 S N 0.406 116.173 115.700 0.112 0.000 2.634 218 S HA 0.750 5.221 4.470 0.001 0.000 0.296 218 S C -2.846 171.858 174.600 0.173 0.000 1.104 218 S CA -1.248 57.056 58.200 0.172 0.000 0.920 218 S CB 2.775 66.122 63.200 0.245 0.000 1.111 218 S HN 0.087 nan 8.310 nan 0.000 0.493 219 P HA 0.340 nan 4.420 nan 0.000 0.275 219 P C -1.373 175.873 177.300 -0.091 0.000 1.227 219 P CA -0.343 62.769 63.100 0.021 0.000 0.781 219 P CB 0.505 32.245 31.700 0.065 0.000 0.906 220 V N 4.340 124.187 119.914 -0.112 0.000 2.407 220 V HA 0.339 4.459 4.120 0.001 0.000 0.291 220 V C -0.191 175.787 176.094 -0.193 0.000 1.018 220 V CA -0.475 61.732 62.300 -0.155 0.000 0.842 220 V CB 1.925 33.673 31.823 -0.125 0.000 0.996 220 V HN 0.219 nan 8.190 nan 0.000 0.426 221 V N 5.380 125.124 119.914 -0.284 0.000 2.588 221 V HA 0.503 4.623 4.120 0.001 0.000 0.304 221 V C -1.296 174.744 176.094 -0.090 0.000 1.042 221 V CA -0.840 61.353 62.300 -0.178 0.000 0.877 221 V CB 2.135 33.840 31.823 -0.197 0.000 0.996 221 V HN 0.745 nan 8.190 nan 0.000 0.425 222 Y N 5.956 126.280 120.300 0.040 0.000 2.334 222 Y HA 0.397 4.947 4.550 0.001 0.000 0.336 222 Y C -1.475 174.445 175.900 0.033 0.000 0.960 222 Y CA -1.901 56.238 58.100 0.064 0.000 1.164 222 Y CB 2.411 40.912 38.460 0.068 0.000 1.155 222 Y HN 0.461 nan 8.280 nan 0.000 0.478 223 P HA 0.095 nan 4.420 nan 0.000 0.236 223 P C 0.545 178.029 177.300 0.307 0.000 1.177 223 P CA 1.162 64.438 63.100 0.294 0.000 0.773 223 P CB 0.746 32.514 31.700 0.114 0.000 0.878 224 G N 0.817 109.746 108.800 0.216 0.000 2.829 224 G HA2 -0.137 3.823 3.960 0.001 0.000 0.628 224 G HA3 -0.137 3.823 3.960 0.001 0.000 0.628 224 G C -0.151 174.780 174.900 0.052 0.000 1.412 224 G CA -0.227 44.951 45.100 0.130 0.000 0.864 224 G HN 0.470 nan 8.290 nan 0.000 0.544 225 S N -0.882 114.766 115.700 -0.088 0.000 2.600 225 S HA 0.577 5.047 4.470 0.001 0.000 0.265 225 S C 1.720 176.281 174.600 -0.066 0.000 1.325 225 S CA 0.002 58.095 58.200 -0.178 0.000 1.002 225 S CB 1.376 64.339 63.200 -0.395 0.000 0.921 225 S HN 0.955 nan 8.310 nan 0.000 0.554 226 L N -0.254 120.924 121.223 -0.074 0.000 2.127 226 L HA 0.204 4.544 4.340 0.001 0.000 0.203 226 L C 1.175 177.919 176.870 -0.210 0.000 1.080 226 L CA 0.858 55.650 54.840 -0.080 0.000 0.768 226 L CB -0.249 41.774 42.059 -0.060 0.000 0.924 226 L HN 0.641 nan 8.230 nan 0.000 0.444 227 E N 0.360 120.327 120.200 -0.389 0.000 2.227 227 E HA 0.287 4.637 4.350 0.001 0.000 0.268 227 E C -0.407 175.919 176.600 -0.456 0.000 0.990 227 E CA -0.604 55.425 56.400 -0.618 0.000 0.856 227 E CB 1.236 30.102 29.700 -1.391 0.000 1.159 227 E HN 0.073 nan 8.360 nan 0.000 0.401 228 R N 1.401 121.545 120.500 -0.593 0.000 2.484 228 R HA -0.048 4.293 4.340 0.001 0.000 0.293 228 R C 1.169 177.264 176.300 -0.341 0.000 1.023 228 R CA 0.132 55.843 56.100 -0.648 0.000 1.037 228 R CB 0.764 30.225 30.300 -1.398 0.000 0.951 228 R HN 0.647 nan 8.270 nan 0.000 0.418 229 W N 3.664 124.829 121.300 -0.224 0.000 2.407 229 W HA -0.135 4.525 4.660 0.001 0.000 0.305 229 W C -0.172 176.428 176.519 0.135 0.000 1.196 229 W CA 1.539 58.901 57.345 0.030 0.000 1.311 229 W CB 0.393 29.932 29.460 0.132 0.000 1.135 229 W HN 0.705 nan 8.180 nan 0.000 0.514 230 D N -3.848 116.649 120.400 0.162 0.000 2.851 230 D HA 0.069 4.710 4.640 0.001 0.000 0.339 230 D C 0.016 176.512 176.300 0.326 0.000 1.347 230 D CA -0.715 53.408 54.000 0.205 0.000 0.888 230 D CB -0.394 40.474 40.800 0.114 0.000 1.431 230 D HN -0.159 nan 8.370 nan 0.000 0.509 231 F N 0.135 120.396 119.950 0.518 0.000 2.546 231 F HA 0.225 4.753 4.527 0.001 0.000 0.298 231 F C 2.407 178.458 175.800 0.419 0.000 1.120 231 F CA 1.038 59.311 58.000 0.455 0.000 1.456 231 F CB 0.114 39.280 39.000 0.276 0.000 1.088 231 F HN 0.553 nan 8.300 nan 0.000 0.572 232 G N -1.389 107.674 108.800 0.439 0.000 2.572 232 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 232 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 232 G C 0.656 175.612 174.900 0.094 0.000 1.133 232 G CA 0.346 45.646 45.100 0.333 0.000 0.791 232 G HN 0.172 nan 8.290 nan 0.000 0.538 233 D N 0.114 120.580 120.400 0.110 0.000 3.071 233 D HA 0.168 4.809 4.640 0.001 0.000 0.259 233 D C 0.122 176.355 176.300 -0.113 0.000 1.331 233 D CA -1.101 52.853 54.000 -0.077 0.000 0.861 233 D CB -0.561 40.255 40.800 0.027 0.000 1.059 233 D HN 0.382 nan 8.370 nan 0.000 0.486 234 Y N -1.092 119.306 120.300 0.162 0.000 2.357 234 Y HA 0.237 4.787 4.550 0.001 0.000 0.340 234 Y C 1.589 177.538 175.900 0.081 0.000 1.260 234 Y CA -0.711 57.495 58.100 0.176 0.000 1.425 234 Y CB 0.504 39.070 38.460 0.175 0.000 1.326 234 Y HN -0.011 nan 8.280 nan 0.000 0.580 235 E N 0.836 121.207 120.200 0.284 0.000 2.076 235 E HA 0.122 4.472 4.350 0.001 0.000 0.190 235 E C -0.769 175.967 176.600 0.228 0.000 0.979 235 E CA 0.866 57.383 56.400 0.195 0.000 0.807 235 E CB 0.320 30.121 29.700 0.167 0.000 0.761 235 E HN 0.525 nan 8.360 nan 0.000 0.454 236 V N 0.486 120.486 119.914 0.143 0.000 2.932 236 V HA 0.357 4.477 4.120 0.001 0.000 0.307 236 V C -0.895 174.859 176.094 -0.568 0.000 1.147 236 V CA -0.941 61.168 62.300 -0.318 0.000 0.951 236 V CB 1.944 33.315 31.823 -0.754 0.000 1.031 236 V HN 0.109 nan 8.190 nan 0.000 0.426 237 R N 2.529 122.476 120.500 -0.920 0.000 2.437 237 R HA 0.616 4.957 4.340 0.001 0.000 0.310 237 R C -1.986 173.920 176.300 -0.657 0.000 0.955 237 R CA -0.445 55.101 56.100 -0.923 0.000 0.851 237 R CB 1.343 30.859 30.300 -1.307 0.000 1.161 237 R HN 0.745 nan 8.270 nan 0.000 0.446 238 Y N 1.748 121.920 120.300 -0.213 0.000 2.377 238 Y HA 0.308 4.858 4.550 0.001 0.000 0.339 238 Y C -0.073 175.906 175.900 0.132 0.000 1.011 238 Y CA -0.691 57.368 58.100 -0.068 0.000 1.093 238 Y CB 2.201 40.495 38.460 -0.276 0.000 1.201 238 Y HN 0.517 nan 8.280 nan 0.000 0.455 239 E N 4.061 124.539 120.200 0.463 0.000 2.244 239 E HA 0.062 4.412 4.350 0.001 0.000 0.260 239 E C -1.452 175.385 176.600 0.394 0.000 0.884 239 E CA -0.711 55.922 56.400 0.389 0.000 0.777 239 E CB 1.034 30.835 29.700 0.167 0.000 1.197 239 E HN 0.759 nan 8.360 nan 0.000 0.416 240 W N 6.376 127.737 121.300 0.102 0.000 2.397 240 W HA 0.008 4.668 4.660 0.001 0.000 0.327 240 W C -0.214 176.213 176.519 -0.153 0.000 1.421 240 W CA 0.332 57.469 57.345 -0.347 0.000 1.288 240 W CB 0.715 29.905 29.460 -0.450 0.000 1.312 240 W HN 0.673 nan 8.180 nan 0.000 0.559 241 D N 3.184 123.150 120.400 -0.723 0.000 2.463 241 D HA 0.215 4.856 4.640 0.001 0.000 0.224 241 D C 1.395 177.298 176.300 -0.663 0.000 1.174 241 D CA 0.243 53.941 54.000 -0.504 0.000 0.829 241 D CB 0.157 40.759 40.800 -0.330 0.000 0.993 241 D HN 0.663 nan 8.370 nan 0.000 0.497 242 G N 0.223 108.314 108.800 -1.181 0.000 2.317 242 G HA2 -0.284 3.676 3.960 0.001 0.000 0.227 242 G HA3 -0.284 3.676 3.960 0.001 0.000 0.227 242 G C 0.736 175.213 174.900 -0.706 0.000 1.042 242 G CA 0.371 45.108 45.100 -0.606 0.000 0.623 242 G HN 0.312 nan 8.290 nan 0.000 0.509 243 I N 0.033 119.985 120.570 -1.030 0.000 4.197 243 I HA 0.408 4.579 4.170 0.001 0.000 0.307 243 I C 0.806 176.365 176.117 -0.929 0.000 1.236 243 I CA 1.168 62.051 61.300 -0.695 0.000 1.321 243 I CB 0.350 38.149 38.000 -0.336 0.000 1.309 243 I HN 0.364 nan 8.210 nan 0.000 0.450 244 K N 0.018 119.778 120.400 -1.066 0.000 2.495 244 K HA 0.451 4.771 4.320 0.001 0.000 0.268 244 K C -1.677 174.584 176.600 -0.564 0.000 1.008 244 K CA -0.543 55.375 56.287 -0.615 0.000 0.882 244 K CB 2.274 34.635 32.500 -0.233 0.000 1.443 244 K HN -0.249 nan 8.250 nan 0.000 0.447 245 F N 2.460 122.398 119.950 -0.021 0.000 2.411 245 F HA 0.328 4.855 4.527 0.001 0.000 0.355 245 F C 0.558 176.404 175.800 0.076 0.000 1.117 245 F CA -0.284 57.773 58.000 0.094 0.000 1.139 245 F CB 1.235 40.294 39.000 0.099 0.000 1.120 245 F HN 0.246 nan 8.300 nan 0.000 0.493 246 K N 2.922 123.466 120.400 0.239 0.000 2.168 246 K HA 0.302 4.623 4.320 0.001 0.000 0.258 246 K C -0.464 176.273 176.600 0.229 0.000 1.010 246 K CA -0.409 55.974 56.287 0.160 0.000 0.929 246 K CB 0.753 33.301 32.500 0.080 0.000 0.998 246 K HN 0.610 nan 8.250 nan 0.000 0.479 247 E N 0.968 121.253 120.200 0.142 0.000 2.288 247 E HA 0.364 4.714 4.350 0.001 0.000 0.268 247 E C -1.115 175.457 176.600 -0.047 0.000 0.885 247 E CA -0.897 55.523 56.400 0.033 0.000 0.767 247 E CB 2.446 32.186 29.700 0.067 0.000 1.220 247 E HN 0.283 nan 8.360 nan 0.000 0.427 248 R N 2.609 122.979 120.500 -0.217 0.000 2.510 248 R HA 0.266 4.606 4.340 0.001 0.000 0.287 248 R C -1.739 174.471 176.300 -0.150 0.000 1.084 248 R CA -0.503 55.543 56.100 -0.090 0.000 0.934 248 R CB 0.889 31.144 30.300 -0.076 0.000 1.201 248 R HN 0.507 nan 8.270 nan 0.000 0.431 249 Y N 1.548 121.911 120.300 0.104 0.000 2.310 249 Y HA 0.413 4.963 4.550 0.001 0.000 0.326 249 Y C 1.236 177.274 175.900 0.231 0.000 1.151 249 Y CA 0.651 58.837 58.100 0.143 0.000 1.195 249 Y CB 1.878 40.382 38.460 0.073 0.000 1.210 249 Y HN 0.780 nan 8.280 nan 0.000 0.483 250 G N 1.240 110.241 108.800 0.336 0.000 2.531 250 G HA2 0.448 4.408 3.960 0.001 0.000 0.253 250 G HA3 0.448 4.408 3.960 0.001 0.000 0.253 250 G C -0.647 174.266 174.900 0.021 0.000 1.439 250 G CA -0.411 44.690 45.100 0.002 0.000 1.056 250 G HN 0.657 nan 8.290 nan 0.000 0.555 251 V N -1.559 118.312 119.914 -0.072 0.000 2.612 251 V HA 0.501 4.622 4.120 0.001 0.000 0.301 251 V C -0.194 175.887 176.094 -0.023 0.000 1.046 251 V CA -1.554 60.718 62.300 -0.046 0.000 0.946 251 V CB 1.433 33.213 31.823 -0.071 0.000 1.003 251 V HN 0.531 nan 8.190 nan 0.000 0.459 252 N N 2.795 121.490 118.700 -0.008 0.000 2.444 252 N HA 0.274 5.015 4.740 0.001 0.000 0.255 252 N C -0.455 175.136 175.510 0.135 0.000 1.255 252 N CA -0.253 52.845 53.050 0.079 0.000 0.933 252 N CB 0.567 39.157 38.487 0.172 0.000 1.143 252 N HN 0.650 nan 8.380 nan 0.000 0.453 253 K N 0.659 121.154 120.400 0.158 0.000 2.164 253 K HA 0.742 5.062 4.320 0.001 0.000 0.258 253 K C 0.498 177.201 176.600 0.173 0.000 0.951 253 K CA -0.756 55.615 56.287 0.140 0.000 0.844 253 K CB 1.722 34.210 32.500 -0.020 0.000 1.099 253 K HN 0.803 nan 8.250 nan 0.000 0.435 254 G N 1.105 110.017 108.800 0.186 0.000 2.452 254 G HA2 0.406 4.366 3.960 0.001 0.000 0.224 254 G HA3 0.406 4.366 3.960 0.001 0.000 0.224 254 G C -1.624 173.391 174.900 0.191 0.000 1.208 254 G CA -0.564 44.526 45.100 -0.016 0.000 0.946 254 G HN 0.485 nan 8.290 nan 0.000 0.481 255 F N -2.200 117.611 119.950 -0.233 0.000 3.016 255 F HA 0.881 5.409 4.527 0.001 0.000 0.324 255 F C -1.922 173.763 175.800 -0.191 0.000 1.196 255 F CA -1.884 56.090 58.000 -0.042 0.000 0.929 255 F CB 1.179 40.181 39.000 0.004 0.000 1.440 255 F HN 0.498 nan 8.300 nan 0.000 0.505 256 Y N 1.573 121.896 120.300 0.039 0.000 2.446 256 Y HA 0.633 5.184 4.550 0.001 0.000 0.345 256 Y C -0.510 175.338 175.900 -0.087 0.000 0.984 256 Y CA -1.149 56.909 58.100 -0.070 0.000 1.058 256 Y CB 1.898 40.440 38.460 0.137 0.000 1.220 256 Y HN 0.306 nan 8.280 nan 0.000 0.455 257 I N 4.333 124.830 120.570 -0.122 0.000 2.339 257 I HA 0.308 4.478 4.170 0.001 0.000 0.290 257 I C -0.797 175.162 176.117 -0.263 0.000 0.994 257 I CA -0.755 60.432 61.300 -0.188 0.000 1.191 257 I CB 1.258 39.122 38.000 -0.228 0.000 1.343 257 I HN 0.273 nan 8.210 nan 0.000 0.458 258 V N 6.956 126.516 119.914 -0.591 0.000 2.370 258 V HA 0.350 4.470 4.120 0.001 0.000 0.283 258 V C -0.037 175.614 176.094 -0.738 0.000 1.023 258 V CA -0.697 61.121 62.300 -0.802 0.000 0.857 258 V CB 1.467 32.295 31.823 -1.657 0.000 0.985 258 V HN 0.644 nan 8.190 nan 0.000 0.443 259 E N 3.859 123.808 120.200 -0.417 0.000 2.145 259 E HA 0.375 4.726 4.350 0.001 0.000 0.262 259 E C -0.747 175.706 176.600 -0.245 0.000 0.883 259 E CA -0.520 55.697 56.400 -0.305 0.000 0.748 259 E CB 0.945 30.530 29.700 -0.191 0.000 1.140 259 E HN 0.709 nan 8.360 nan 0.000 0.417 260 D N 2.770 122.973 120.400 -0.329 0.000 2.723 260 D HA -0.236 4.404 4.640 0.001 0.000 0.236 260 D C -0.372 175.868 176.300 -0.100 0.000 1.138 260 D CA 0.820 54.657 54.000 -0.272 0.000 0.676 260 D CB -1.183 39.577 40.800 -0.068 0.000 1.069 260 D HN 0.739 nan 8.370 nan 0.000 0.430 261 F N -2.701 117.241 119.950 -0.014 0.000 3.034 261 F HA -0.293 4.235 4.527 0.001 0.000 0.286 261 F C 0.909 176.747 175.800 0.063 0.000 0.804 261 F CA 0.890 58.909 58.000 0.032 0.000 1.161 261 F CB -0.975 38.111 39.000 0.142 0.000 1.317 261 F HN 0.034 nan 8.300 nan 0.000 0.453 262 K N 1.842 122.292 120.400 0.083 0.000 2.367 262 K HA 0.336 4.656 4.320 0.001 0.000 0.263 262 K C -2.441 174.186 176.600 0.045 0.000 1.000 262 K CA -1.515 54.830 56.287 0.097 0.000 0.891 262 K CB 1.740 34.270 32.500 0.050 0.000 1.117 262 K HN -0.139 nan 8.250 nan 0.000 0.443 263 P HA 0.194 nan 4.420 nan 0.000 0.281 263 P C -0.709 176.734 177.300 0.239 0.000 1.252 263 P CA -0.358 62.861 63.100 0.199 0.000 0.778 263 P CB 0.917 32.782 31.700 0.275 0.000 0.895 264 R N 3.766 124.389 120.500 0.205 0.000 2.480 264 R HA 0.414 4.754 4.340 0.001 0.000 0.306 264 R C -1.027 175.277 176.300 0.007 0.000 0.958 264 R CA -0.841 55.322 56.100 0.104 0.000 0.861 264 R CB 0.667 30.944 30.300 -0.038 0.000 1.171 264 R HN 0.246 nan 8.270 nan 0.000 0.445 265 F N 4.902 124.672 119.950 -0.301 0.000 2.443 265 F HA 0.319 4.847 4.527 0.001 0.000 0.353 265 F C -0.854 174.597 175.800 -0.581 0.000 1.101 265 F CA -0.066 57.462 58.000 -0.786 0.000 1.226 265 F CB 1.085 39.715 39.000 -0.617 0.000 1.140 265 F HN 0.172 nan 8.300 nan 0.000 0.557 266 V N 6.493 125.546 119.914 -1.434 0.000 2.349 266 V HA 0.203 4.324 4.120 0.001 0.000 0.284 266 V C -0.310 174.898 176.094 -1.477 0.000 1.014 266 V CA -0.923 60.644 62.300 -1.222 0.000 0.826 266 V CB 1.197 32.294 31.823 -1.210 0.000 1.009 266 V HN 0.774 nan 8.190 nan 0.000 0.431 267 E N 5.259 124.766 120.200 -1.155 0.000 2.313 267 E HA 0.529 4.879 4.350 0.001 0.000 0.276 267 E C -1.078 175.302 176.600 -0.366 0.000 1.031 267 E CA -0.454 55.485 56.400 -0.768 0.000 0.857 267 E CB 1.097 30.594 29.700 -0.339 0.000 1.040 267 E HN 0.651 nan 8.360 nan 0.000 0.408 268 I N 4.835 125.274 120.570 -0.219 0.000 2.411 268 I HA 0.226 4.397 4.170 0.001 0.000 0.284 268 I C -0.180 175.888 176.117 -0.082 0.000 1.012 268 I CA -1.129 60.104 61.300 -0.112 0.000 1.119 268 I CB 1.440 39.410 38.000 -0.049 0.000 1.261 268 I HN 0.347 nan 8.210 nan 0.000 0.448 269 K N 4.510 124.869 120.400 -0.068 0.000 2.448 269 K HA 0.353 4.673 4.320 0.001 0.000 0.278 269 K C -0.431 176.132 176.600 -0.061 0.000 1.009 269 K CA 0.040 56.299 56.287 -0.048 0.000 0.995 269 K CB 1.707 34.188 32.500 -0.032 0.000 0.917 269 K HN 0.340 nan 8.250 nan 0.000 0.481 270 V N 1.935 121.808 119.914 -0.068 0.000 3.160 270 V HA 0.304 4.425 4.120 0.001 0.000 0.310 270 V C -0.330 175.712 176.094 -0.086 0.000 1.181 270 V CA -1.201 61.035 62.300 -0.107 0.000 1.047 270 V CB 2.275 33.995 31.823 -0.172 0.000 1.068 270 V HN 0.835 nan 8.190 nan 0.000 0.441 271 R N 3.910 124.348 120.500 -0.103 0.000 2.504 271 R HA 0.104 4.445 4.340 0.001 0.000 0.291 271 R C -2.312 174.005 176.300 0.028 0.000 0.974 271 R CA -0.616 55.459 56.100 -0.042 0.000 1.077 271 R CB 0.580 30.821 30.300 -0.098 0.000 0.926 271 R HN 0.472 nan 8.270 nan 0.000 0.407 272 P HA 0.126 nan 4.420 nan 0.000 0.279 272 P C -1.131 176.455 177.300 0.476 0.000 1.239 272 P CA -0.089 63.139 63.100 0.214 0.000 0.789 272 P CB 0.602 32.409 31.700 0.178 0.000 0.933 273 F N 2.252 122.278 119.950 0.127 0.000 2.426 273 F HA 0.463 4.991 4.527 0.001 0.000 0.348 273 F C 0.576 176.560 175.800 0.307 0.000 1.124 273 F CA -1.298 56.844 58.000 0.237 0.000 1.008 273 F CB 0.982 40.035 39.000 0.090 0.000 1.139 273 F HN 0.091 nan 8.300 nan 0.000 0.452 274 I N 3.090 123.945 120.570 0.474 0.000 2.389 274 I HA 0.251 4.421 4.170 0.001 0.000 0.288 274 I C -0.748 175.499 176.117 0.218 0.000 0.999 274 I CA -0.693 60.770 61.300 0.273 0.000 1.129 274 I CB 1.711 39.824 38.000 0.187 0.000 1.288 274 I HN 0.328 nan 8.210 nan 0.000 0.444 275 D N 6.029 126.501 120.400 0.120 0.000 2.233 275 D HA 0.520 5.160 4.640 0.001 0.000 0.240 275 D C -1.016 175.232 176.300 -0.086 0.000 1.074 275 D CA -0.086 53.919 54.000 0.008 0.000 0.838 275 D CB 1.694 42.531 40.800 0.062 0.000 1.124 275 D HN 0.110 nan 8.370 nan 0.000 0.475 276 V N 4.125 123.990 119.914 -0.081 0.000 2.588 276 V HA 0.432 4.552 4.120 0.001 0.000 0.304 276 V C -0.156 175.954 176.094 0.027 0.000 1.042 276 V CA -0.911 61.385 62.300 -0.007 0.000 0.877 276 V CB 1.967 33.768 31.823 -0.036 0.000 0.996 276 V HN 0.384 nan 8.190 nan 0.000 0.425 277 K N 5.188 125.665 120.400 0.128 0.000 2.394 277 K HA 0.727 5.048 4.320 0.001 0.000 0.260 277 K C -1.255 175.492 176.600 0.246 0.000 0.967 277 K CA -0.342 56.026 56.287 0.135 0.000 0.855 277 K CB 1.915 34.471 32.500 0.094 0.000 1.101 277 K HN 0.551 nan 8.250 nan 0.000 0.433 278 I N 2.434 123.123 120.570 0.198 0.000 2.509 278 I HA 0.411 4.581 4.170 0.001 0.000 0.293 278 I C -0.242 175.998 176.117 0.206 0.000 1.020 278 I CA -0.900 60.521 61.300 0.202 0.000 1.088 278 I CB 1.871 39.925 38.000 0.089 0.000 1.267 278 I HN 0.350 nan 8.210 nan 0.000 0.430 279 K N 2.833 123.379 120.400 0.243 0.000 2.400 279 K HA 0.847 5.167 4.320 0.001 0.000 0.246 279 K C -0.290 176.430 176.600 0.201 0.000 0.995 279 K CA -0.635 55.808 56.287 0.260 0.000 0.840 279 K CB 2.656 35.343 32.500 0.311 0.000 1.293 279 K HN 0.911 nan 8.250 nan 0.000 0.445 280 G N 0.459 109.358 108.800 0.166 0.000 2.422 280 G HA2 -0.181 3.779 3.960 0.001 0.000 0.607 280 G HA3 -0.181 3.779 3.960 0.001 0.000 0.607 280 G C -0.589 174.361 174.900 0.084 0.000 1.270 280 G CA -0.399 44.773 45.100 0.120 0.000 0.992 280 G HN 0.681 nan 8.290 nan 0.000 0.499 281 S N -0.804 114.917 115.700 0.035 0.000 2.608 281 S HA 0.452 4.923 4.470 0.001 0.000 0.261 281 S C 1.289 175.840 174.600 -0.082 0.000 1.314 281 S CA 0.829 59.015 58.200 -0.023 0.000 0.992 281 S CB 1.740 64.910 63.200 -0.050 0.000 0.935 281 S HN 1.114 nan 8.310 nan 0.000 0.564 282 E N 0.503 120.561 120.200 -0.237 0.000 2.085 282 E HA -0.266 4.084 4.350 0.001 0.000 0.194 282 E C 1.884 178.291 176.600 -0.323 0.000 0.994 282 E CA 1.508 57.587 56.400 -0.534 0.000 0.801 282 E CB -0.234 28.832 29.700 -1.056 0.000 0.743 282 E HN 0.875 nan 8.360 nan 0.000 0.453 283 E N 0.458 120.522 120.200 -0.226 0.000 2.058 283 E HA -0.277 4.073 4.350 0.001 0.000 0.194 283 E C 2.077 178.609 176.600 -0.114 0.000 0.997 283 E CA 1.572 57.883 56.400 -0.148 0.000 0.801 283 E CB -0.077 29.560 29.700 -0.105 0.000 0.746 283 E HN 0.328 nan 8.360 nan 0.000 0.450 284 E N 0.204 120.350 120.200 -0.090 0.000 2.072 284 E HA -0.167 4.184 4.350 0.001 0.000 0.191 284 E C 2.240 178.712 176.600 -0.214 0.000 0.985 284 E CA 0.977 57.325 56.400 -0.086 0.000 0.801 284 E CB -0.093 29.613 29.700 0.010 0.000 0.750 284 E HN 0.345 nan 8.360 nan 0.000 0.452 285 I N 0.845 121.320 120.570 -0.159 0.000 2.264 285 I HA -0.305 3.865 4.170 0.001 0.000 0.248 285 I C 2.804 178.829 176.117 -0.154 0.000 1.111 285 I CA 1.124 62.331 61.300 -0.155 0.000 1.382 285 I CB -0.288 37.744 38.000 0.053 0.000 1.060 285 I HN 0.152 nan 8.210 nan 0.000 0.418 286 R N 1.361 121.792 120.500 -0.115 0.000 2.081 286 R HA -0.229 4.111 4.340 0.001 0.000 0.235 286 R C 2.337 178.556 176.300 -0.136 0.000 1.131 286 R CA 1.729 57.778 56.100 -0.085 0.000 0.960 286 R CB -0.125 30.128 30.300 -0.077 0.000 0.856 286 R HN 0.236 nan 8.270 nan 0.000 0.436 287 K N -0.028 120.260 120.400 -0.186 0.000 2.001 287 K HA -0.107 4.214 4.320 0.001 0.000 0.208 287 K C 2.000 178.370 176.600 -0.383 0.000 1.048 287 K CA 1.376 57.542 56.287 -0.202 0.000 0.932 287 K CB -0.236 32.181 32.500 -0.137 0.000 0.715 287 K HN 0.229 nan 8.250 nan 0.000 0.437 288 A N 1.870 124.217 122.820 -0.787 0.000 1.903 288 A HA -0.205 4.115 4.320 0.001 0.000 0.219 288 A C 2.044 179.422 177.584 -0.344 0.000 1.191 288 A CA 1.807 53.077 52.037 -1.279 0.000 0.638 288 A CB -0.711 17.326 19.000 -1.605 0.000 0.823 288 A HN 0.376 nan 8.150 nan 0.000 0.451 289 I N -0.235 120.217 120.570 -0.197 0.000 2.454 289 I HA -0.194 3.976 4.170 0.001 0.000 0.254 289 I C 2.315 178.408 176.117 -0.041 0.000 1.156 289 I CA 1.843 63.107 61.300 -0.060 0.000 1.433 289 I CB -1.059 36.907 38.000 -0.058 0.000 1.082 289 I HN 0.489 nan 8.210 nan 0.000 0.432 290 K N 1.097 121.459 120.400 -0.063 0.000 2.148 290 K HA -0.115 4.205 4.320 0.001 0.000 0.204 290 K C 2.185 178.793 176.600 0.014 0.000 1.050 290 K CA 1.023 57.294 56.287 -0.027 0.000 0.942 290 K CB 0.118 32.599 32.500 -0.032 0.000 0.724 290 K HN 0.182 nan 8.250 nan 0.000 0.446 291 R N -0.006 120.527 120.500 0.056 0.000 2.210 291 R HA 0.004 4.345 4.340 0.001 0.000 0.203 291 R C 2.132 178.524 176.300 0.154 0.000 1.010 291 R CA 0.267 56.461 56.100 0.157 0.000 1.008 291 R CB -0.015 30.456 30.300 0.285 0.000 0.923 291 R HN 0.134 nan 8.270 nan 0.000 0.469 292 L N 1.166 122.459 121.223 0.116 0.000 2.072 292 L HA -0.070 4.271 4.340 0.001 0.000 0.205 292 L C 1.788 178.560 176.870 -0.164 0.000 1.079 292 L CA 1.467 56.188 54.840 -0.198 0.000 0.752 292 L CB -0.212 41.678 42.059 -0.281 0.000 0.906 292 L HN 0.086 nan 8.230 nan 0.000 0.436 293 I N 0.978 121.503 120.570 -0.075 0.000 2.103 293 I HA -0.331 3.839 4.170 0.001 0.000 0.241 293 I C -0.196 175.895 176.117 -0.043 0.000 1.036 293 I CA 2.249 63.518 61.300 -0.052 0.000 1.300 293 I CB -2.254 35.731 38.000 -0.026 0.000 1.010 293 I HN 0.334 nan 8.210 nan 0.000 0.406 294 P HA -0.130 nan 4.420 nan 0.000 0.222 294 P C 1.800 179.086 177.300 -0.023 0.000 1.147 294 P CA 1.475 64.568 63.100 -0.013 0.000 0.790 294 P CB -0.093 31.608 31.700 0.003 0.000 0.780 295 L N -0.975 120.196 121.223 -0.087 0.000 2.376 295 L HA 0.035 4.376 4.340 0.001 0.000 0.219 295 L C 1.070 177.934 176.870 -0.010 0.000 1.133 295 L CA 0.329 55.100 54.840 -0.115 0.000 0.816 295 L CB -0.365 41.429 42.059 -0.441 0.000 0.933 295 L HN -0.086 nan 8.230 nan 0.000 0.449 296 I N 2.061 122.624 120.570 -0.012 0.000 2.304 296 I HA 0.251 4.421 4.170 0.001 0.000 0.291 296 I C -1.919 174.236 176.117 0.063 0.000 1.018 296 I CA -2.603 58.723 61.300 0.043 0.000 1.260 296 I CB 0.394 38.402 38.000 0.014 0.000 1.390 296 I HN -0.148 nan 8.210 nan 0.000 0.475 297 P HA 0.131 nan 4.420 nan 0.000 0.271 297 P C 0.661 178.013 177.300 0.085 0.000 1.218 297 P CA -0.467 62.685 63.100 0.086 0.000 0.780 297 P CB 1.415 33.174 31.700 0.099 0.000 0.901 298 K N 2.846 123.288 120.400 0.070 0.000 2.160 298 K HA -0.199 4.121 4.320 0.001 0.000 0.206 298 K C 1.175 177.833 176.600 0.097 0.000 1.047 298 K CA 1.753 58.082 56.287 0.069 0.000 0.930 298 K CB -0.160 32.373 32.500 0.054 0.000 0.720 298 K HN 0.472 nan 8.250 nan 0.000 0.450 299 N N 0.146 118.912 118.700 0.109 0.000 2.314 299 N HA 0.032 4.772 4.740 0.001 0.000 0.200 299 N C -0.300 175.332 175.510 0.202 0.000 1.135 299 N CA 0.204 53.338 53.050 0.140 0.000 0.835 299 N CB 0.062 38.609 38.487 0.099 0.000 0.989 299 N HN 0.134 nan 8.380 nan 0.000 0.478 300 A N 0.376 123.322 122.820 0.210 0.000 2.351 300 A HA 0.406 4.726 4.320 0.001 0.000 0.257 300 A C -0.947 176.897 177.584 0.434 0.000 1.087 300 A CA -0.249 51.954 52.037 0.276 0.000 0.798 300 A CB 0.214 19.341 19.000 0.212 0.000 1.033 300 A HN 0.242 nan 8.150 nan 0.000 0.488 301 Y N 0.582 120.970 120.300 0.147 0.000 2.341 301 Y HA 0.503 5.054 4.550 0.001 0.000 0.337 301 Y C 0.053 176.051 175.900 0.164 0.000 1.014 301 Y CA -1.069 57.088 58.100 0.095 0.000 1.111 301 Y CB 1.791 40.137 38.460 -0.190 0.000 1.194 301 Y HN 0.386 nan 8.280 nan 0.000 0.462 302 V N 4.598 124.592 119.914 0.133 0.000 2.680 302 V HA 0.566 4.686 4.120 0.001 0.000 0.309 302 V C -0.533 175.248 176.094 -0.521 0.000 1.052 302 V CA -1.291 60.979 62.300 -0.050 0.000 0.908 302 V CB 2.251 34.013 31.823 -0.102 0.000 1.001 302 V HN 0.631 nan 8.190 nan 0.000 0.431 303 R N 3.737 123.771 120.500 -0.776 0.000 2.409 303 R HA 0.654 4.994 4.340 0.001 0.000 0.313 303 R C -1.663 174.343 176.300 -0.490 0.000 0.953 303 R CA -0.580 54.917 56.100 -1.005 0.000 0.849 303 R CB 1.060 30.374 30.300 -1.643 0.000 1.171 303 R HN 0.734 nan 8.270 nan 0.000 0.458 304 L N 4.009 124.999 121.223 -0.388 0.000 2.265 304 L HA 0.355 4.696 4.340 0.001 0.000 0.289 304 L C -0.211 176.527 176.870 -0.220 0.000 1.033 304 L CA -0.833 53.860 54.840 -0.246 0.000 0.814 304 L CB 1.436 43.359 42.059 -0.227 0.000 1.203 304 L HN 0.552 nan 8.230 nan 0.000 0.423 305 N N 4.919 123.539 118.700 -0.134 0.000 2.678 305 N HA 0.343 5.083 4.740 0.001 0.000 0.231 305 N C -0.776 174.712 175.510 -0.037 0.000 1.038 305 N CA -0.269 52.729 53.050 -0.086 0.000 0.932 305 N CB 0.436 38.902 38.487 -0.034 0.000 1.176 305 N HN 0.457 nan 8.380 nan 0.000 0.511 306 I N 1.867 122.342 120.570 -0.158 0.000 2.301 306 I HA 0.289 4.459 4.170 0.001 0.000 0.292 306 I C 1.036 176.994 176.117 -0.265 0.000 1.046 306 I CA -0.829 60.354 61.300 -0.194 0.000 1.282 306 I CB 1.057 38.841 38.000 -0.360 0.000 1.409 306 I HN 0.454 nan 8.210 nan 0.000 0.484 307 G N 7.282 116.091 108.800 0.014 0.000 2.350 307 G HA2 0.389 4.349 3.960 0.001 0.000 0.306 307 G HA3 0.389 4.349 3.960 0.001 0.000 0.306 307 G C -1.061 173.769 174.900 -0.116 0.000 1.094 307 G CA -0.293 44.706 45.100 -0.168 0.000 0.953 307 G HN 0.659 nan 8.290 nan 0.000 0.420 308 W N 1.703 122.837 121.300 -0.276 0.000 2.799 308 W HA 0.614 5.275 4.660 0.001 0.000 0.349 308 W C 0.490 176.884 176.519 -0.209 0.000 1.100 308 W CA -2.729 54.535 57.345 -0.135 0.000 1.174 308 W CB 1.280 30.765 29.460 0.041 0.000 1.427 308 W HN 0.421 nan 8.180 nan 0.000 0.547 309 R N 0.707 121.259 120.500 0.088 0.000 2.246 309 R HA 0.142 4.483 4.340 0.001 0.000 0.199 309 R C -0.206 176.002 176.300 -0.153 0.000 0.984 309 R CA 0.819 56.889 56.100 -0.050 0.000 1.015 309 R CB 0.117 30.390 30.300 -0.044 0.000 0.930 309 R HN 0.571 nan 8.270 nan 0.000 0.475 310 K N 0.448 120.671 120.400 -0.296 0.000 2.583 310 K HA 0.246 4.567 4.320 0.001 0.000 0.260 310 K C -2.854 173.190 176.600 -0.927 0.000 0.931 310 K CA -1.704 54.286 56.287 -0.495 0.000 0.849 310 K CB 1.940 34.274 32.500 -0.275 0.000 1.347 310 K HN -0.188 nan 8.250 nan 0.000 0.425 311 P HA 0.205 nan 4.420 nan 0.000 0.272 311 P C -0.810 176.131 177.300 -0.598 0.000 1.254 311 P CA 0.073 62.008 63.100 -1.942 0.000 0.795 311 P CB 0.127 31.109 31.700 -1.197 0.000 1.022 312 F N -3.640 115.985 119.950 -0.541 0.000 2.799 312 F HA 0.341 4.868 4.527 0.001 0.000 0.316 312 F C -1.146 174.669 175.800 0.024 0.000 1.155 312 F CA -1.411 56.496 58.000 -0.154 0.000 0.916 312 F CB 0.009 38.955 39.000 -0.090 0.000 1.294 312 F HN 0.112 nan 8.300 nan 0.000 0.447 313 D N 1.580 122.059 120.400 0.132 0.000 2.487 313 D HA 0.130 4.771 4.640 0.001 0.000 0.243 313 D C 0.516 176.797 176.300 -0.031 0.000 1.154 313 D CA 0.496 54.518 54.000 0.037 0.000 0.876 313 D CB 1.054 41.899 40.800 0.075 0.000 1.161 313 D HN 0.728 nan 8.370 nan 0.000 0.478 314 L N 2.946 124.103 121.223 -0.109 0.000 2.640 314 L HA -0.000 4.340 4.340 0.001 0.000 0.230 314 L C 2.289 179.119 176.870 -0.067 0.000 1.123 314 L CA -0.036 54.720 54.840 -0.141 0.000 0.900 314 L CB 0.078 42.019 42.059 -0.197 0.000 1.146 314 L HN 0.365 nan 8.230 nan 0.000 0.484 315 T N -0.306 114.226 114.554 -0.036 0.000 2.778 315 T HA -0.263 4.087 4.350 0.001 0.000 0.269 315 T C 1.665 176.356 174.700 -0.016 0.000 1.050 315 T CA 1.688 63.771 62.100 -0.028 0.000 1.137 315 T CB -0.019 68.840 68.868 -0.015 0.000 0.860 315 T HN 0.431 nan 8.240 nan 0.000 0.468 316 E N 0.733 120.940 120.200 0.012 0.000 2.007 316 E HA -0.121 4.229 4.350 0.001 0.000 0.194 316 E C 2.215 178.817 176.600 0.003 0.000 0.999 316 E CA 1.161 57.574 56.400 0.022 0.000 0.811 316 E CB -0.238 29.499 29.700 0.063 0.000 0.762 316 E HN 0.471 nan 8.360 nan 0.000 0.450 317 I N 1.066 121.640 120.570 0.006 0.000 2.151 317 I HA -0.330 3.840 4.170 0.001 0.000 0.243 317 I C 2.568 178.650 176.117 -0.059 0.000 1.080 317 I CA 1.499 62.784 61.300 -0.024 0.000 1.339 317 I CB -0.345 37.634 38.000 -0.036 0.000 1.039 317 I HN 0.123 nan 8.210 nan 0.000 0.409 318 K N 0.709 121.064 120.400 -0.075 0.000 2.074 318 K HA -0.232 4.089 4.320 0.001 0.000 0.209 318 K C 1.914 178.473 176.600 -0.069 0.000 1.048 318 K CA 1.781 58.013 56.287 -0.092 0.000 0.926 318 K CB -0.246 32.196 32.500 -0.096 0.000 0.713 318 K HN 0.454 nan 8.250 nan 0.000 0.444 319 E N 0.361 120.533 120.200 -0.047 0.000 2.285 319 E HA -0.097 4.253 4.350 0.001 0.000 0.194 319 E C 1.783 178.365 176.600 -0.029 0.000 0.997 319 E CA 0.213 56.592 56.400 -0.034 0.000 0.845 319 E CB 0.099 29.785 29.700 -0.023 0.000 0.782 319 E HN 0.074 nan 8.360 nan 0.000 0.491 320 L N 0.669 121.874 121.223 -0.030 0.000 2.156 320 L HA -0.091 4.250 4.340 0.001 0.000 0.208 320 L C 1.883 178.734 176.870 -0.032 0.000 1.095 320 L CA 1.371 56.195 54.840 -0.026 0.000 0.770 320 L CB -0.079 41.966 42.059 -0.024 0.000 0.914 320 L HN 0.128 nan 8.230 nan 0.000 0.439 321 L N -1.356 119.839 121.223 -0.046 0.000 2.127 321 L HA -0.064 4.277 4.340 0.001 0.000 0.203 321 L C 1.046 177.894 176.870 -0.037 0.000 1.080 321 L CA 0.683 55.493 54.840 -0.050 0.000 0.768 321 L CB -0.368 41.644 42.059 -0.078 0.000 0.924 321 L HN 0.415 nan 8.230 nan 0.000 0.444 322 N N 0.986 119.662 118.700 -0.040 0.000 2.688 322 N HA -0.159 4.581 4.740 0.001 0.000 0.258 322 N C -0.553 174.949 175.510 -0.013 0.000 1.016 322 N CA 0.130 53.165 53.050 -0.025 0.000 0.747 322 N CB -0.326 38.154 38.487 -0.011 0.000 0.895 322 N HN 0.202 nan 8.380 nan 0.000 0.543 323 V N -2.074 117.822 119.914 -0.029 0.000 2.769 323 V HA 0.395 4.515 4.120 0.001 0.000 0.312 323 V C 1.545 177.637 176.094 -0.003 0.000 1.058 323 V CA -0.699 61.601 62.300 -0.000 0.000 0.952 323 V CB 1.878 33.697 31.823 -0.007 0.000 1.019 323 V HN 0.144 nan 8.190 nan 0.000 0.445 324 E N 0.754 120.994 120.200 0.067 0.000 2.114 324 E HA -0.196 4.155 4.350 0.001 0.000 0.199 324 E C -0.258 176.318 176.600 -0.040 0.000 1.008 324 E CA 2.323 58.771 56.400 0.080 0.000 0.810 324 E CB -0.013 29.851 29.700 0.273 0.000 0.739 324 E HN 0.787 nan 8.360 nan 0.000 0.456 325 Y N -0.751 119.319 120.300 -0.384 0.000 2.479 325 Y HA 0.427 4.978 4.550 0.001 0.000 0.338 325 Y C -1.819 173.831 175.900 -0.416 0.000 1.055 325 Y CA -1.366 56.388 58.100 -0.575 0.000 1.023 325 Y CB 1.485 39.175 38.460 -1.284 0.000 1.287 325 Y HN -0.102 nan 8.280 nan 0.000 0.447 326 L N 6.708 127.336 121.223 -0.990 0.000 2.441 326 L HA 0.543 4.883 4.340 0.001 0.000 0.270 326 L C -1.555 174.728 176.870 -0.980 0.000 0.973 326 L CA -0.641 53.721 54.840 -0.797 0.000 0.842 326 L CB 1.545 43.342 42.059 -0.437 0.000 1.239 326 L HN 0.681 nan 8.230 nan 0.000 0.406 327 K N 6.176 126.009 120.400 -0.945 0.000 2.213 327 K HA 0.655 4.976 4.320 0.001 0.000 0.270 327 K C -1.413 174.882 176.600 -0.508 0.000 1.002 327 K CA -0.476 55.384 56.287 -0.712 0.000 0.868 327 K CB 0.886 33.003 32.500 -0.639 0.000 1.093 327 K HN 0.723 nan 8.250 nan 0.000 0.454 328 I N 3.924 124.270 120.570 -0.375 0.000 2.389 328 I HA 0.258 4.429 4.170 0.001 0.000 0.288 328 I C -0.541 175.417 176.117 -0.264 0.000 0.999 328 I CA -0.899 60.208 61.300 -0.321 0.000 1.129 328 I CB 1.708 39.523 38.000 -0.309 0.000 1.288 328 I HN 0.619 nan 8.210 nan 0.000 0.444 329 D N 3.006 123.258 120.400 -0.247 0.000 2.506 329 D HA 0.683 5.323 4.640 0.001 0.000 0.254 329 D C -0.379 175.786 176.300 -0.225 0.000 1.089 329 D CA -0.189 53.704 54.000 -0.179 0.000 1.050 329 D CB 2.232 42.966 40.800 -0.110 0.000 1.221 329 D HN 0.475 nan 8.370 nan 0.000 0.589 330 T N -0.466 114.005 114.554 -0.139 0.000 3.289 330 T HA 0.384 4.734 4.350 0.001 0.000 0.370 330 T C -1.952 172.780 174.700 0.052 0.000 1.546 330 T CA -0.932 61.064 62.100 -0.173 0.000 1.144 330 T CB 0.178 68.697 68.868 -0.582 0.000 1.379 330 T HN 0.387 nan 8.240 nan 0.000 0.478 331 W N 4.849 126.086 121.300 -0.104 0.000 2.551 331 W HA 0.794 5.455 4.660 0.001 0.000 0.330 331 W C -0.560 175.994 176.519 0.058 0.000 1.063 331 W CA -1.141 56.199 57.345 -0.008 0.000 1.222 331 W CB 0.279 29.741 29.460 0.003 0.000 1.349 331 W HN 0.764 nan 8.180 nan 0.000 0.536 332 R N 0.000 120.543 120.500 0.072 0.000 2.786 332 R HA 0.000 4.340 4.340 0.001 0.000 0.208 332 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 332 R CB 0.000 30.348 30.300 0.080 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535