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 3ion_1_A DATA FIRST_RESID 75 DATA SEQUENCE RKKRPEDFKF GKILGEGSFS TVVLARELAT SREYAIKILE KRHIIKENKV DATA SEQUENCE PYVTRERDVM SRLDHPFFVK LYFTFQDDEK LYFGLSYAKN GELLKYIRKI DATA SEQUENCE GSFDETCTRF YTAEIVSALE YLHGKGIIHR DLKPENILLN EDMHIQITDF DATA SEQUENCE GTAKVLSXXX XXXXXXXXVG TAQYVSPELL TEKSACKSSD LWALGCIIYQ DATA SEQUENCE LVAGLPPFRA GNEYLIFQKI IKLEYDFPEK FFPKARDLVE KLLVLDATKR DATA SEQUENCE LGCEEMEGYG PLKAHPFFES VTWENLHQQT PPKLT 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 75 R HA 0.000 nan 4.340 nan 0.000 0.208 75 R C 0.000 176.280 176.300 -0.033 0.000 0.893 75 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 75 R CB 0.000 30.302 30.300 0.003 0.000 0.687 76 K N 2.938 123.327 120.400 -0.018 0.000 2.436 76 K HA 0.064 4.381 4.320 -0.005 0.000 0.282 76 K C -0.166 176.352 176.600 -0.136 0.000 1.044 76 K CA 0.677 56.958 56.287 -0.010 0.000 1.028 76 K CB 0.588 33.109 32.500 0.036 0.000 0.919 76 K HN 0.098 nan 8.250 nan 0.000 0.474 77 K N 3.135 123.400 120.400 -0.224 0.000 2.180 77 K HA 0.220 4.537 4.320 -0.005 0.000 0.251 77 K C 0.412 176.452 176.600 -0.935 0.000 1.014 77 K CA -0.180 55.794 56.287 -0.522 0.000 0.913 77 K CB 0.710 32.862 32.500 -0.579 0.000 1.008 77 K HN 0.391 nan 8.250 nan 0.000 0.490 78 R N 0.608 120.572 120.500 -0.895 0.000 2.888 78 R HA 0.199 4.536 4.340 -0.005 0.000 0.266 78 R C -2.049 173.920 176.300 -0.552 0.000 1.020 78 R CA -2.064 53.566 56.100 -0.783 0.000 0.963 78 R CB 1.127 31.224 30.300 -0.338 0.000 1.197 78 R HN 0.291 nan 8.270 nan 0.000 0.481 79 P HA -0.144 nan 4.420 nan 0.000 0.219 79 P C 0.207 177.690 177.300 0.306 0.000 1.146 79 P CA 1.234 64.489 63.100 0.259 0.000 0.808 79 P CB 0.349 32.127 31.700 0.129 0.000 0.779 80 E N -0.728 119.512 120.200 0.066 0.000 2.268 80 E HA -0.125 4.222 4.350 -0.005 0.000 0.195 80 E C 1.359 177.911 176.600 -0.081 0.000 0.995 80 E CA 0.826 57.237 56.400 0.019 0.000 0.836 80 E CB -0.881 28.799 29.700 -0.033 0.000 0.763 80 E HN 0.276 nan 8.360 nan 0.000 0.491 81 D N -0.691 119.573 120.400 -0.226 0.000 2.371 81 D HA -0.025 4.612 4.640 -0.005 0.000 0.221 81 D C -0.334 175.518 176.300 -0.746 0.000 0.986 81 D CA 0.617 54.296 54.000 -0.535 0.000 0.899 81 D CB 0.099 40.414 40.800 -0.808 0.000 0.902 81 D HN 0.116 nan 8.370 nan 0.000 0.530 82 F N -0.013 119.821 119.950 -0.194 0.000 2.561 82 F HA 0.319 4.843 4.527 -0.005 0.000 0.321 82 F C 0.695 176.362 175.800 -0.223 0.000 1.065 82 F CA -1.178 56.644 58.000 -0.296 0.000 0.934 82 F CB 1.624 40.238 39.000 -0.643 0.000 1.215 82 F HN -0.527 nan 8.300 nan 0.000 0.471 83 K N 3.331 123.725 120.400 -0.010 0.000 2.299 83 K HA 0.325 4.642 4.320 -0.005 0.000 0.268 83 K C -1.313 175.289 176.600 0.003 0.000 1.075 83 K CA -0.275 56.035 56.287 0.037 0.000 0.936 83 K CB 0.063 32.581 32.500 0.030 0.000 1.228 83 K HN 0.491 nan 8.250 nan 0.000 0.454 84 F N 1.172 121.207 119.950 0.141 0.000 2.471 84 F HA 0.260 4.784 4.527 -0.005 0.000 0.353 84 F C 1.546 177.390 175.800 0.073 0.000 1.113 84 F CA 0.652 58.719 58.000 0.112 0.000 1.262 84 F CB 1.085 40.152 39.000 0.112 0.000 1.146 84 F HN 0.617 nan 8.300 nan 0.000 0.578 85 G N 1.566 110.502 108.800 0.227 0.000 3.302 85 G HA2 0.393 4.350 3.960 -0.005 0.000 0.170 85 G HA3 0.393 4.350 3.960 -0.005 0.000 0.170 85 G C -1.044 173.929 174.900 0.121 0.000 1.119 85 G CA -0.994 44.184 45.100 0.130 0.000 0.826 85 G HN 0.585 nan 8.290 nan 0.000 0.646 86 K N -0.269 120.180 120.400 0.081 0.000 2.319 86 K HA 0.361 4.678 4.320 -0.005 0.000 0.265 86 K C -0.350 176.302 176.600 0.087 0.000 1.000 86 K CA -0.146 56.186 56.287 0.076 0.000 0.943 86 K CB 1.058 33.597 32.500 0.064 0.000 0.950 86 K HN 0.213 nan 8.250 nan 0.000 0.485 87 I N 3.778 124.393 120.570 0.076 0.000 2.452 87 I HA -0.065 4.102 4.170 -0.005 0.000 0.287 87 I C 0.932 177.098 176.117 0.081 0.000 1.079 87 I CA -0.119 61.225 61.300 0.074 0.000 1.387 87 I CB 0.476 38.506 38.000 0.051 0.000 1.404 87 I HN 0.647 nan 8.210 nan 0.000 0.522 88 L N 5.877 127.159 121.223 0.100 0.000 2.168 88 L HA 0.295 4.632 4.340 -0.005 0.000 0.203 88 L C 1.083 178.011 176.870 0.096 0.000 1.078 88 L CA 0.234 55.144 54.840 0.117 0.000 0.780 88 L CB -0.262 41.895 42.059 0.164 0.000 0.939 88 L HN 0.732 nan 8.230 nan 0.000 0.451 89 G N -0.643 108.208 108.800 0.085 0.000 2.704 89 G HA2 0.564 4.521 3.960 -0.005 0.000 0.293 89 G HA3 0.564 4.521 3.960 -0.005 0.000 0.293 89 G C -1.676 173.256 174.900 0.053 0.000 1.421 89 G CA -0.337 44.805 45.100 0.070 0.000 0.870 89 G HN -0.069 nan 8.290 nan 0.000 0.492 90 E N -0.791 119.433 120.200 0.039 0.000 2.275 90 E HA 0.602 4.949 4.350 -0.005 0.000 0.270 90 E C -0.087 176.525 176.600 0.020 0.000 0.882 90 E CA -0.748 55.665 56.400 0.021 0.000 0.758 90 E CB 2.530 32.233 29.700 0.005 0.000 1.195 90 E HN 0.738 nan 8.360 nan 0.000 0.419 91 G N 0.194 109.003 108.800 0.015 0.000 3.140 91 G HA2 0.250 4.207 3.960 -0.005 0.000 0.271 91 G HA3 0.250 4.207 3.960 -0.005 0.000 0.271 91 G C 0.369 175.243 174.900 -0.042 0.000 1.370 91 G CA -0.449 44.659 45.100 0.014 0.000 1.014 91 G HN 0.421 nan 8.290 nan 0.000 0.541 92 S N -0.951 114.694 115.700 -0.093 0.000 2.406 92 S HA 0.026 4.493 4.470 -0.005 0.000 0.228 92 S C 1.309 175.634 174.600 -0.458 0.000 1.020 92 S CA 1.247 59.247 58.200 -0.333 0.000 0.965 92 S CB -0.226 62.659 63.200 -0.525 0.000 0.798 92 S HN 0.410 nan 8.310 nan 0.000 0.488 93 F N 1.121 121.111 119.950 0.068 0.000 2.728 93 F HA 0.332 4.856 4.527 -0.005 0.000 0.314 93 F C 0.890 176.696 175.800 0.010 0.000 1.094 93 F CA -0.326 57.708 58.000 0.056 0.000 1.217 93 F CB 0.584 39.538 39.000 -0.077 0.000 1.056 93 F HN 0.061 nan 8.300 nan 0.000 0.577 94 S N -1.341 114.425 115.700 0.111 0.000 2.596 94 S HA 0.717 5.184 4.470 -0.005 0.000 0.270 94 S C -0.738 173.864 174.600 0.003 0.000 1.155 94 S CA -0.671 57.544 58.200 0.026 0.000 0.827 94 S CB 2.187 65.398 63.200 0.019 0.000 1.130 94 S HN -0.135 nan 8.310 nan 0.000 0.467 95 T N 1.422 115.960 114.554 -0.027 0.000 2.848 95 T HA 0.614 4.961 4.350 -0.005 0.000 0.285 95 T C -0.869 173.839 174.700 0.013 0.000 0.995 95 T CA -0.568 61.528 62.100 -0.007 0.000 0.970 95 T CB 1.486 70.338 68.868 -0.026 0.000 0.976 95 T HN 0.653 nan 8.240 nan 0.000 0.441 96 V N 3.707 123.653 119.914 0.053 0.000 2.394 96 V HA 0.580 4.697 4.120 -0.005 0.000 0.282 96 V C -0.254 175.905 176.094 0.110 0.000 1.031 96 V CA -0.583 61.772 62.300 0.091 0.000 0.881 96 V CB 1.432 33.325 31.823 0.117 0.000 0.982 96 V HN 0.717 nan 8.190 nan 0.000 0.451 97 V N 5.594 125.593 119.914 0.142 0.000 2.656 97 V HA 0.427 4.544 4.120 -0.005 0.000 0.307 97 V C -0.356 175.838 176.094 0.167 0.000 1.051 97 V CA -0.828 61.574 62.300 0.170 0.000 0.893 97 V CB 2.026 33.988 31.823 0.231 0.000 0.999 97 V HN 0.688 nan 8.190 nan 0.000 0.426 98 L N 4.267 125.550 121.223 0.101 0.000 2.410 98 L HA 0.686 5.023 4.340 -0.005 0.000 0.273 98 L C 0.279 177.156 176.870 0.012 0.000 1.152 98 L CA 0.557 55.384 54.840 -0.020 0.000 0.855 98 L CB 0.578 42.558 42.059 -0.131 0.000 1.129 98 L HN 0.890 nan 8.230 nan 0.000 0.463 99 A N 5.839 128.631 122.820 -0.046 0.000 2.398 99 A HA 0.774 5.091 4.320 -0.005 0.000 0.301 99 A C -0.752 176.851 177.584 0.031 0.000 1.041 99 A CA -0.846 51.131 52.037 -0.099 0.000 0.711 99 A CB 1.027 19.780 19.000 -0.411 0.000 1.240 99 A HN 0.725 nan 8.150 nan 0.000 0.420 100 R N 1.755 122.275 120.500 0.034 0.000 2.229 100 R HA 0.366 4.703 4.340 -0.005 0.000 0.328 100 R C -0.218 176.161 176.300 0.132 0.000 1.009 100 R CA -0.411 55.731 56.100 0.071 0.000 0.864 100 R CB 1.483 31.787 30.300 0.007 0.000 1.085 100 R HN 0.810 nan 8.270 nan 0.000 0.453 101 E N 3.509 123.823 120.200 0.190 0.000 2.324 101 E HA -0.024 4.323 4.350 -0.005 0.000 0.271 101 E C 0.400 176.917 176.600 -0.138 0.000 1.028 101 E CA -0.148 56.198 56.400 -0.090 0.000 0.890 101 E CB 0.735 30.430 29.700 -0.008 0.000 1.004 101 E HN 0.575 nan 8.360 nan 0.000 0.431 102 L N 4.042 125.126 121.223 -0.231 0.000 2.072 102 L HA -0.113 4.224 4.340 -0.005 0.000 0.205 102 L C 2.285 179.080 176.870 -0.126 0.000 1.079 102 L CA 1.209 55.960 54.840 -0.147 0.000 0.752 102 L CB -0.304 41.665 42.059 -0.150 0.000 0.906 102 L HN 0.658 nan 8.230 nan 0.000 0.436 103 A N -0.408 122.314 122.820 -0.164 0.000 2.067 103 A HA -0.140 4.177 4.320 -0.005 0.000 0.219 103 A C 2.225 179.761 177.584 -0.079 0.000 1.158 103 A CA 1.998 53.962 52.037 -0.121 0.000 0.661 103 A CB -0.566 18.346 19.000 -0.146 0.000 0.801 103 A HN 0.515 nan 8.150 nan 0.000 0.452 104 T N -6.900 107.613 114.554 -0.069 0.000 2.958 104 T HA 0.268 4.615 4.350 -0.005 0.000 0.256 104 T C 0.799 175.486 174.700 -0.021 0.000 0.983 104 T CA 1.148 63.230 62.100 -0.029 0.000 0.924 104 T CB 0.276 69.147 68.868 0.005 0.000 1.136 104 T HN 1.015 nan 8.240 nan 0.000 0.506 105 S N 0.524 116.208 115.700 -0.027 0.000 3.084 105 S HA -0.188 4.279 4.470 -0.005 0.000 0.277 105 S C 0.187 174.773 174.600 -0.023 0.000 1.295 105 S CA 0.374 58.561 58.200 -0.021 0.000 1.170 105 S CB -1.571 61.618 63.200 -0.019 0.000 1.412 105 S HN 0.803 nan 8.310 nan 0.000 0.669 106 R N 1.497 121.985 120.500 -0.020 0.000 2.438 106 R HA 0.346 4.683 4.340 -0.005 0.000 0.287 106 R C 0.090 176.316 176.300 -0.124 0.000 1.077 106 R CA -0.045 55.990 56.100 -0.109 0.000 1.034 106 R CB 0.486 30.688 30.300 -0.163 0.000 0.993 106 R HN 0.499 nan 8.270 nan 0.000 0.459 107 E N 2.752 122.822 120.200 -0.216 0.000 2.200 107 E HA 0.157 4.504 4.350 -0.005 0.000 0.283 107 E C -1.061 175.353 176.600 -0.310 0.000 1.015 107 E CA -0.158 56.128 56.400 -0.189 0.000 0.819 107 E CB 1.016 30.599 29.700 -0.195 0.000 1.081 107 E HN 0.374 nan 8.360 nan 0.000 0.397 108 Y N 0.094 120.408 120.300 0.024 0.000 2.524 108 Y HA 0.474 5.021 4.550 -0.004 0.000 0.344 108 Y C 0.002 175.924 175.900 0.036 0.000 1.012 108 Y CA -1.138 57.005 58.100 0.072 0.000 1.068 108 Y CB 1.845 40.392 38.460 0.145 0.000 1.249 108 Y HN 0.519 nan 8.280 nan 0.000 0.468 109 A N 3.683 126.684 122.820 0.301 0.000 2.366 109 A HA 0.577 4.894 4.320 -0.005 0.000 0.322 109 A C -0.698 177.003 177.584 0.195 0.000 1.397 109 A CA -0.446 51.737 52.037 0.243 0.000 0.984 109 A CB -0.796 18.395 19.000 0.318 0.000 1.149 109 A HN 0.688 nan 8.150 nan 0.000 0.540 110 I N 2.611 123.279 120.570 0.163 0.000 2.312 110 I HA 0.184 4.351 4.170 -0.005 0.000 0.291 110 I C 0.577 176.768 176.117 0.123 0.000 1.031 110 I CA -0.294 61.089 61.300 0.137 0.000 1.293 110 I CB 1.259 39.374 38.000 0.192 0.000 1.403 110 I HN 0.586 nan 8.210 nan 0.000 0.484 111 K N 7.840 128.284 120.400 0.073 0.000 2.285 111 K HA 0.467 4.784 4.320 -0.005 0.000 0.286 111 K C -0.814 175.670 176.600 -0.193 0.000 1.072 111 K CA -0.364 55.920 56.287 -0.005 0.000 0.913 111 K CB 0.613 33.150 32.500 0.061 0.000 1.067 111 K HN 0.552 nan 8.250 nan 0.000 0.479 112 I N 6.101 126.547 120.570 -0.207 0.000 2.354 112 I HA 0.249 4.415 4.170 -0.005 0.000 0.292 112 I C -0.940 174.963 176.117 -0.357 0.000 0.989 112 I CA -1.026 60.032 61.300 -0.403 0.000 1.188 112 I CB 1.179 38.970 38.000 -0.349 0.000 1.342 112 I HN 0.377 nan 8.210 nan 0.000 0.457 113 L N 6.202 127.149 121.223 -0.460 0.000 2.376 113 L HA 0.396 4.733 4.340 -0.005 0.000 0.275 113 L C 0.038 176.769 176.870 -0.231 0.000 0.987 113 L CA -0.351 54.318 54.840 -0.286 0.000 0.828 113 L CB 1.632 43.501 42.059 -0.316 0.000 1.249 113 L HN 0.517 nan 8.230 nan 0.000 0.409 114 E N 2.898 123.038 120.200 -0.101 0.000 2.257 114 E HA 0.075 4.421 4.350 -0.005 0.000 0.278 114 E C 0.393 176.997 176.600 0.006 0.000 1.049 114 E CA -0.084 56.286 56.400 -0.049 0.000 0.876 114 E CB 0.861 30.561 29.700 -0.000 0.000 1.035 114 E HN 0.513 nan 8.360 nan 0.000 0.419 115 K N 3.516 123.906 120.400 -0.016 0.000 2.097 115 K HA -0.179 4.138 4.320 -0.005 0.000 0.206 115 K C 2.086 178.711 176.600 0.041 0.000 1.049 115 K CA 0.995 57.285 56.287 0.007 0.000 0.933 115 K CB 0.031 32.535 32.500 0.006 0.000 0.717 115 K HN 0.421 nan 8.250 nan 0.000 0.442 116 R N 0.217 120.750 120.500 0.055 0.000 2.081 116 R HA -0.196 4.141 4.340 -0.005 0.000 0.235 116 R C 2.292 178.671 176.300 0.132 0.000 1.131 116 R CA 1.723 57.867 56.100 0.073 0.000 0.960 116 R CB -0.229 30.105 30.300 0.057 0.000 0.856 116 R HN 0.259 nan 8.270 nan 0.000 0.436 117 H N 0.355 119.452 119.070 0.045 0.000 2.389 117 H HA 0.005 4.558 4.556 -0.005 0.000 0.299 117 H C 1.845 177.282 175.328 0.182 0.000 1.081 117 H CA 1.777 57.882 56.048 0.096 0.000 1.345 117 H CB -0.123 29.683 29.762 0.072 0.000 1.393 117 H HN 0.202 nan 8.280 nan 0.000 0.520 118 I N -0.394 120.216 120.570 0.067 0.000 2.252 118 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 118 I C 2.201 178.284 176.117 -0.056 0.000 1.102 118 I CA 1.199 62.461 61.300 -0.062 0.000 1.385 118 I CB -0.178 37.794 38.000 -0.046 0.000 1.064 118 I HN 0.230 nan 8.210 nan 0.000 0.414 119 I N 0.483 121.054 120.570 0.002 0.000 2.252 119 I HA -0.293 3.874 4.170 -0.005 0.000 0.245 119 I C 2.598 178.726 176.117 0.018 0.000 1.102 119 I CA 1.333 62.639 61.300 0.009 0.000 1.385 119 I CB -0.329 37.685 38.000 0.024 0.000 1.064 119 I HN 0.159 nan 8.210 nan 0.000 0.414 120 K N 0.667 121.095 120.400 0.046 0.000 2.097 120 K HA -0.165 4.152 4.320 -0.005 0.000 0.206 120 K C 1.349 177.979 176.600 0.050 0.000 1.049 120 K CA 1.232 57.557 56.287 0.064 0.000 0.933 120 K CB 0.188 32.758 32.500 0.117 0.000 0.717 120 K HN 0.171 nan 8.250 nan 0.000 0.442 121 E N 0.956 121.171 120.200 0.024 0.000 2.444 121 E HA 0.029 4.376 4.350 -0.005 0.000 0.191 121 E C -0.631 175.931 176.600 -0.063 0.000 1.041 121 E CA -0.047 56.359 56.400 0.010 0.000 0.883 121 E CB 0.095 29.852 29.700 0.096 0.000 1.024 121 E HN 0.277 nan 8.360 nan 0.000 0.470 122 N N 1.862 120.533 118.700 -0.048 0.000 2.671 122 N HA -0.173 4.564 4.740 -0.005 0.000 0.261 122 N C 0.214 175.690 175.510 -0.057 0.000 1.053 122 N CA 0.439 53.469 53.050 -0.033 0.000 0.732 122 N CB -0.465 38.023 38.487 0.002 0.000 0.887 122 N HN 0.148 nan 8.380 nan 0.000 0.546 123 K N -0.115 120.204 120.400 -0.135 0.000 2.387 123 K HA 0.199 4.516 4.320 -0.005 0.000 0.203 123 K C 1.639 178.227 176.600 -0.020 0.000 1.030 123 K CA -0.083 56.099 56.287 -0.175 0.000 1.099 123 K CB 0.601 32.722 32.500 -0.631 0.000 0.863 123 K HN 0.086 nan 8.250 nan 0.000 0.529 124 V N 2.010 121.920 119.914 -0.006 0.000 2.287 124 V HA -0.189 3.928 4.120 -0.005 0.000 0.248 124 V C -0.876 175.232 176.094 0.024 0.000 1.053 124 V CA 1.935 64.242 62.300 0.011 0.000 1.027 124 V CB -1.191 30.636 31.823 0.007 0.000 0.646 124 V HN 0.152 nan 8.190 nan 0.000 0.447 125 P HA -0.137 nan 4.420 nan 0.000 0.218 125 P C 1.343 178.594 177.300 -0.083 0.000 1.149 125 P CA 1.452 64.518 63.100 -0.057 0.000 0.817 125 P CB -0.101 31.529 31.700 -0.117 0.000 0.785 126 Y N -0.757 119.496 120.300 -0.079 0.000 2.163 126 Y HA -0.158 4.389 4.550 -0.005 0.000 0.288 126 Y C 2.384 178.260 175.900 -0.040 0.000 1.136 126 Y CA 1.105 59.158 58.100 -0.079 0.000 1.147 126 Y CB -1.169 37.203 38.460 -0.146 0.000 0.987 126 Y HN -0.263 nan 8.280 nan 0.000 0.509 127 V N -1.237 118.759 119.914 0.137 0.000 2.453 127 V HA -0.234 3.883 4.120 -0.005 0.000 0.247 127 V C 2.112 178.290 176.094 0.139 0.000 1.048 127 V CA 2.127 64.518 62.300 0.151 0.000 1.049 127 V CB -0.991 30.905 31.823 0.122 0.000 0.672 127 V HN 0.420 nan 8.190 nan 0.000 0.457 128 T N -0.087 114.511 114.554 0.074 0.000 2.652 128 T HA -0.265 4.082 4.350 -0.005 0.000 0.267 128 T C 2.070 176.758 174.700 -0.019 0.000 1.039 128 T CA 2.069 64.184 62.100 0.026 0.000 1.153 128 T CB -0.245 68.625 68.868 0.004 0.000 0.863 128 T HN 0.371 nan 8.240 nan 0.000 0.428 129 R N 0.861 121.345 120.500 -0.027 0.000 2.073 129 R HA -0.121 4.216 4.340 -0.005 0.000 0.234 129 R C 2.484 178.763 176.300 -0.035 0.000 1.134 129 R CA 1.872 57.942 56.100 -0.050 0.000 0.952 129 R CB -0.211 30.041 30.300 -0.081 0.000 0.850 129 R HN 0.548 nan 8.270 nan 0.000 0.433 130 E N 0.268 120.479 120.200 0.020 0.000 2.049 130 E HA -0.302 4.045 4.350 -0.005 0.000 0.198 130 E C 2.136 178.686 176.600 -0.082 0.000 1.007 130 E CA 1.540 57.969 56.400 0.049 0.000 0.809 130 E CB -0.136 29.656 29.700 0.153 0.000 0.749 130 E HN 0.268 nan 8.360 nan 0.000 0.450 131 R N 0.139 120.532 120.500 -0.178 0.000 2.081 131 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 131 R C 1.705 177.839 176.300 -0.278 0.000 1.131 131 R CA 1.974 57.827 56.100 -0.413 0.000 0.960 131 R CB -0.143 29.837 30.300 -0.532 0.000 0.856 131 R HN 0.228 nan 8.270 nan 0.000 0.436 132 D N -0.064 120.228 120.400 -0.179 0.000 2.117 132 D HA -0.129 4.508 4.640 -0.005 0.000 0.197 132 D C 1.970 178.170 176.300 -0.167 0.000 0.987 132 D CA 1.087 54.998 54.000 -0.148 0.000 0.829 132 D CB -0.252 40.486 40.800 -0.104 0.000 0.961 132 D HN 0.063 nan 8.370 nan 0.000 0.460 133 V N 0.884 120.696 119.914 -0.168 0.000 2.287 133 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 133 V C 2.499 178.382 176.094 -0.353 0.000 1.053 133 V CA 1.444 63.614 62.300 -0.217 0.000 1.027 133 V CB -0.398 31.337 31.823 -0.146 0.000 0.646 133 V HN 0.239 nan 8.190 nan 0.000 0.447 134 M N -0.614 118.759 119.600 -0.378 0.000 2.213 134 M HA -0.152 4.325 4.480 -0.005 0.000 0.263 134 M C 2.392 178.509 176.300 -0.305 0.000 1.062 134 M CA 1.514 56.560 55.300 -0.423 0.000 1.105 134 M CB -0.453 31.949 32.600 -0.330 0.000 1.385 134 M HN 0.317 nan 8.290 nan 0.000 0.417 135 S N 0.101 115.650 115.700 -0.252 0.000 2.399 135 S HA -0.079 4.388 4.470 -0.005 0.000 0.231 135 S C 1.760 176.263 174.600 -0.162 0.000 1.022 135 S CA 1.053 59.139 58.200 -0.190 0.000 0.983 135 S CB -0.211 62.893 63.200 -0.159 0.000 0.803 135 S HN 0.459 nan 8.310 nan 0.000 0.480 136 R N 0.271 120.663 120.500 -0.179 0.000 2.240 136 R HA 0.184 4.521 4.340 -0.005 0.000 0.203 136 R C -0.010 176.220 176.300 -0.116 0.000 1.011 136 R CA 0.199 56.213 56.100 -0.144 0.000 1.007 136 R CB -0.149 30.053 30.300 -0.162 0.000 0.911 136 R HN 0.334 nan 8.270 nan 0.000 0.468 137 L N 2.065 123.186 121.223 -0.170 0.000 2.361 137 L HA 0.088 4.425 4.340 -0.005 0.000 0.278 137 L C -0.194 176.648 176.870 -0.047 0.000 1.113 137 L CA 0.111 54.885 54.840 -0.110 0.000 0.849 137 L CB 0.446 42.343 42.059 -0.270 0.000 1.155 137 L HN -0.091 nan 8.230 nan 0.000 0.452 138 D N 2.326 122.751 120.400 0.042 0.000 2.735 138 D HA 0.189 4.826 4.640 -0.005 0.000 0.291 138 D C -0.929 175.276 176.300 -0.157 0.000 1.205 138 D CA -0.156 53.820 54.000 -0.040 0.000 0.777 138 D CB 0.272 41.072 40.800 -0.001 0.000 1.234 138 D HN 0.400 nan 8.370 nan 0.000 0.520 139 H N 1.045 119.916 119.070 -0.332 0.000 2.954 139 H HA 0.266 4.819 4.556 -0.005 0.000 0.361 139 H C -2.121 173.024 175.328 -0.306 0.000 1.122 139 H CA -1.433 54.313 56.048 -0.503 0.000 1.217 139 H CB 2.655 31.849 29.762 -0.945 0.000 1.776 139 H HN -0.035 nan 8.280 nan 0.000 0.533 140 P HA -0.100 nan 4.420 nan 0.000 0.221 140 P C 0.906 178.127 177.300 -0.131 0.000 1.145 140 P CA 0.904 63.673 63.100 -0.551 0.000 0.795 140 P CB 0.077 31.085 31.700 -1.153 0.000 0.775 141 F N -1.628 118.371 119.950 0.081 0.000 2.797 141 F HA 0.277 4.800 4.527 -0.006 0.000 0.302 141 F C 1.032 176.653 175.800 -0.299 0.000 1.130 141 F CA -0.673 57.290 58.000 -0.061 0.000 1.387 141 F CB -0.850 38.083 39.000 -0.112 0.000 1.107 141 F HN -0.225 nan 8.300 nan 0.000 0.577 142 F N -1.611 118.498 119.950 0.265 0.000 2.538 142 F HA 0.469 4.993 4.527 -0.004 0.000 0.325 142 F C 0.251 176.150 175.800 0.164 0.000 1.066 142 F CA -1.587 56.551 58.000 0.230 0.000 0.946 142 F CB 1.166 40.283 39.000 0.195 0.000 1.199 142 F HN -0.468 nan 8.300 nan 0.000 0.473 143 V N 2.862 123.027 119.914 0.418 0.000 2.901 143 V HA 0.055 4.172 4.120 -0.005 0.000 0.307 143 V C -0.207 175.973 176.094 0.143 0.000 1.084 143 V CA -0.016 62.452 62.300 0.279 0.000 1.184 143 V CB 0.919 32.937 31.823 0.325 0.000 0.941 143 V HN 0.751 nan 8.190 nan 0.000 0.493 144 K N 5.837 126.277 120.400 0.066 0.000 2.182 144 K HA 0.455 4.772 4.320 -0.005 0.000 0.262 144 K C -0.920 175.571 176.600 -0.182 0.000 0.957 144 K CA -0.778 55.416 56.287 -0.156 0.000 0.842 144 K CB 1.416 33.681 32.500 -0.391 0.000 1.099 144 K HN 0.739 nan 8.250 nan 0.000 0.438 145 L N 6.213 127.289 121.223 -0.245 0.000 2.268 145 L HA 0.195 4.532 4.340 -0.005 0.000 0.289 145 L C -0.410 176.313 176.870 -0.245 0.000 1.064 145 L CA -0.162 54.559 54.840 -0.199 0.000 0.824 145 L CB 0.334 42.266 42.059 -0.211 0.000 1.202 145 L HN 0.919 nan 8.230 nan 0.000 0.433 146 Y N 5.438 125.663 120.300 -0.124 0.000 2.347 146 Y HA 0.058 4.605 4.550 -0.005 0.000 0.294 146 Y C 0.262 176.210 175.900 0.080 0.000 1.117 146 Y CA 0.372 58.468 58.100 -0.007 0.000 1.184 146 Y CB 0.268 38.786 38.460 0.097 0.000 1.047 146 Y HN 0.582 nan 8.280 nan 0.000 0.546 147 F N -2.518 117.546 119.950 0.191 0.000 2.719 147 F HA 0.634 5.158 4.527 -0.005 0.000 0.309 147 F C -0.938 174.972 175.800 0.183 0.000 1.138 147 F CA -1.653 56.452 58.000 0.175 0.000 0.943 147 F CB 0.926 40.055 39.000 0.216 0.000 1.304 147 F HN -0.261 nan 8.300 nan 0.000 0.445 148 T N -0.051 114.788 114.554 0.475 0.000 2.900 148 T HA 0.890 5.237 4.350 -0.005 0.000 0.295 148 T C -1.180 173.844 174.700 0.541 0.000 1.044 148 T CA -0.662 61.693 62.100 0.426 0.000 0.995 148 T CB 2.200 71.245 68.868 0.295 0.000 1.072 148 T HN 1.374 nan 8.240 nan 0.000 0.473 149 F N -0.849 119.355 119.950 0.423 0.000 2.745 149 F HA 0.815 5.339 4.527 -0.005 0.000 0.316 149 F C -1.432 174.595 175.800 0.378 0.000 1.155 149 F CA -1.324 56.863 58.000 0.311 0.000 0.937 149 F CB 1.563 40.687 39.000 0.207 0.000 1.361 149 F HN 0.890 nan 8.300 nan 0.000 0.472 150 Q N 0.249 120.376 119.800 0.544 0.000 2.377 150 Q HA 0.566 4.903 4.340 -0.005 0.000 0.279 150 Q C -2.175 174.072 176.000 0.412 0.000 1.049 150 Q CA -0.909 55.162 55.803 0.447 0.000 0.825 150 Q CB 3.120 32.005 28.738 0.244 0.000 1.401 150 Q HN 0.745 nan 8.270 nan 0.000 0.404 151 D N 0.766 121.408 120.400 0.403 0.000 2.538 151 D HA 0.213 4.850 4.640 -0.005 0.000 0.262 151 D C 0.085 176.487 176.300 0.171 0.000 1.186 151 D CA -0.163 53.995 54.000 0.263 0.000 1.090 151 D CB 0.108 41.070 40.800 0.270 0.000 1.187 151 D HN 0.455 nan 8.370 nan 0.000 0.614 152 D N -0.997 119.478 120.400 0.126 0.000 2.183 152 D HA -0.045 4.592 4.640 -0.005 0.000 0.203 152 D C 1.408 177.747 176.300 0.066 0.000 0.969 152 D CA 1.109 55.159 54.000 0.084 0.000 0.842 152 D CB 0.143 40.982 40.800 0.065 0.000 0.957 152 D HN 0.380 nan 8.370 nan 0.000 0.484 153 E N -0.228 120.011 120.200 0.065 0.000 2.290 153 E HA 0.166 4.513 4.350 -0.005 0.000 0.197 153 E C 0.184 176.773 176.600 -0.018 0.000 0.948 153 E CA 0.549 56.964 56.400 0.024 0.000 0.895 153 E CB 0.625 30.334 29.700 0.015 0.000 0.865 153 E HN 0.042 nan 8.360 nan 0.000 0.486 154 K N 0.194 120.576 120.400 -0.029 0.000 2.426 154 K HA 0.499 4.816 4.320 -0.005 0.000 0.251 154 K C -1.024 175.413 176.600 -0.270 0.000 0.941 154 K CA -0.528 55.622 56.287 -0.228 0.000 0.808 154 K CB 2.294 34.523 32.500 -0.452 0.000 1.265 154 K HN -0.125 nan 8.250 nan 0.000 0.432 155 L N 2.624 123.597 121.223 -0.417 0.000 2.325 155 L HA 0.460 4.797 4.340 -0.005 0.000 0.279 155 L C -1.056 175.354 176.870 -0.767 0.000 1.054 155 L CA -0.780 53.815 54.840 -0.408 0.000 0.804 155 L CB 0.526 42.347 42.059 -0.398 0.000 1.200 155 L HN 0.523 nan 8.230 nan 0.000 0.436 156 Y N 2.206 122.227 120.300 -0.466 0.000 2.331 156 Y HA 0.478 5.024 4.550 -0.005 0.000 0.334 156 Y C -0.636 175.098 175.900 -0.278 0.000 0.960 156 Y CA -0.654 57.111 58.100 -0.559 0.000 1.130 156 Y CB 1.413 39.230 38.460 -1.072 0.000 1.164 156 Y HN 0.236 nan 8.280 nan 0.000 0.458 157 F N 1.671 121.552 119.950 -0.115 0.000 2.402 157 F HA 0.539 5.063 4.527 -0.005 0.000 0.355 157 F C 0.712 176.373 175.800 -0.232 0.000 1.123 157 F CA -2.056 55.863 58.000 -0.135 0.000 1.021 157 F CB 1.497 40.454 39.000 -0.073 0.000 1.160 157 F HN 0.587 nan 8.300 nan 0.000 0.451 158 G N 5.045 113.596 108.800 -0.415 0.000 2.338 158 G HA2 0.551 4.508 3.960 -0.005 0.000 0.295 158 G HA3 0.551 4.508 3.960 -0.005 0.000 0.295 158 G C -0.642 174.050 174.900 -0.347 0.000 1.132 158 G CA -0.339 44.195 45.100 -0.942 0.000 0.922 158 G HN 0.539 nan 8.290 nan 0.000 0.427 159 L N 1.433 122.686 121.223 0.050 0.000 2.303 159 L HA 0.445 4.782 4.340 -0.005 0.000 0.266 159 L C 0.616 177.757 176.870 0.451 0.000 1.011 159 L CA -1.098 53.899 54.840 0.262 0.000 0.818 159 L CB 1.861 44.052 42.059 0.220 0.000 1.326 159 L HN 0.358 nan 8.230 nan 0.000 0.435 160 S N 0.125 116.120 115.700 0.492 0.000 2.573 160 S HA -0.024 4.443 4.470 -0.005 0.000 0.297 160 S C -0.675 174.132 174.600 0.343 0.000 1.280 160 S CA 0.107 58.573 58.200 0.443 0.000 1.061 160 S CB -0.178 63.232 63.200 0.350 0.000 0.812 160 S HN 0.340 nan 8.310 nan 0.000 0.500 161 Y N 2.180 122.558 120.300 0.130 0.000 2.327 161 Y HA 0.489 5.036 4.550 -0.005 0.000 0.336 161 Y C -0.123 175.839 175.900 0.103 0.000 1.035 161 Y CA -1.563 56.597 58.100 0.100 0.000 1.165 161 Y CB 0.433 38.919 38.460 0.043 0.000 1.181 161 Y HN 0.648 nan 8.280 nan 0.000 0.494 162 A N 7.560 130.168 122.820 -0.353 0.000 2.511 162 A HA 0.284 4.601 4.320 -0.005 0.000 0.340 162 A C 1.211 178.449 177.584 -0.576 0.000 1.396 162 A CA -0.694 51.150 52.037 -0.322 0.000 0.887 162 A CB 0.111 19.074 19.000 -0.061 0.000 1.145 162 A HN 1.011 nan 8.150 nan 0.000 0.497 163 K N 1.757 121.756 120.400 -0.668 0.000 2.160 163 K HA -0.167 4.150 4.320 -0.005 0.000 0.206 163 K C 0.650 177.159 176.600 -0.152 0.000 1.047 163 K CA 1.725 57.708 56.287 -0.507 0.000 0.930 163 K CB 0.058 32.437 32.500 -0.202 0.000 0.720 163 K HN 0.701 nan 8.250 nan 0.000 0.450 164 N N 0.028 118.695 118.700 -0.055 0.000 2.280 164 N HA 0.046 4.783 4.740 -0.005 0.000 0.192 164 N C 0.550 176.152 175.510 0.154 0.000 1.109 164 N CA 0.810 53.920 53.050 0.100 0.000 0.855 164 N CB 0.944 39.526 38.487 0.159 0.000 0.974 164 N HN 0.400 nan 8.380 nan 0.000 0.482 165 G N 1.439 110.276 108.800 0.062 0.000 2.598 165 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.244 165 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.244 165 G C -0.590 174.374 174.900 0.107 0.000 1.302 165 G CA -0.458 44.690 45.100 0.079 0.000 0.903 165 G HN 0.360 nan 8.290 nan 0.000 0.575 166 E N -0.267 119.988 120.200 0.093 0.000 2.390 166 E HA 0.371 4.718 4.350 -0.005 0.000 0.261 166 E C 1.451 178.133 176.600 0.137 0.000 1.076 166 E CA -0.239 56.212 56.400 0.084 0.000 0.905 166 E CB 1.177 30.910 29.700 0.056 0.000 0.984 166 E HN 0.564 nan 8.360 nan 0.000 0.427 167 L N 3.057 124.331 121.223 0.084 0.000 2.093 167 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 167 L C 1.838 178.775 176.870 0.113 0.000 1.085 167 L CA 1.336 56.229 54.840 0.089 0.000 0.755 167 L CB -0.376 41.661 42.059 -0.037 0.000 0.904 167 L HN 0.647 nan 8.230 nan 0.000 0.435 168 L N 0.044 121.301 121.223 0.056 0.000 2.079 168 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 168 L C 2.560 179.465 176.870 0.059 0.000 1.081 168 L CA 2.042 56.910 54.840 0.047 0.000 0.752 168 L CB -0.843 41.236 42.059 0.034 0.000 0.896 168 L HN 0.407 nan 8.230 nan 0.000 0.433 169 K N -1.622 118.804 120.400 0.043 0.000 2.063 169 K HA -0.243 4.074 4.320 -0.005 0.000 0.208 169 K C 2.149 178.703 176.600 -0.077 0.000 1.048 169 K CA 2.073 58.334 56.287 -0.044 0.000 0.928 169 K CB -0.386 32.043 32.500 -0.118 0.000 0.713 169 K HN 0.407 nan 8.250 nan 0.000 0.442 170 Y N 0.822 121.156 120.300 0.057 0.000 2.263 170 Y HA -0.097 4.450 4.550 -0.006 0.000 0.292 170 Y C 2.127 178.149 175.900 0.203 0.000 1.130 170 Y CA 1.035 59.194 58.100 0.099 0.000 1.179 170 Y CB -0.051 38.463 38.460 0.090 0.000 0.998 170 Y HN 0.007 nan 8.280 nan 0.000 0.532 171 I N -0.122 120.648 120.570 0.333 0.000 2.163 171 I HA -0.372 3.795 4.170 -0.005 0.000 0.243 171 I C 2.282 178.493 176.117 0.156 0.000 1.085 171 I CA 1.624 63.060 61.300 0.227 0.000 1.347 171 I CB -0.367 37.651 38.000 0.029 0.000 1.044 171 I HN 0.154 nan 8.210 nan 0.000 0.408 172 R N 0.469 121.026 120.500 0.095 0.000 2.115 172 R HA -0.159 4.178 4.340 -0.005 0.000 0.226 172 R C 2.293 178.621 176.300 0.046 0.000 1.100 172 R CA 1.077 57.210 56.100 0.056 0.000 0.980 172 R CB -0.185 30.133 30.300 0.030 0.000 0.875 172 R HN 0.335 nan 8.270 nan 0.000 0.445 173 K N 1.615 122.039 120.400 0.040 0.000 2.031 173 K HA -0.088 4.229 4.320 -0.005 0.000 0.205 173 K C 1.781 178.409 176.600 0.047 0.000 1.049 173 K CA 1.385 57.680 56.287 0.013 0.000 0.939 173 K CB 0.033 32.500 32.500 -0.055 0.000 0.717 173 K HN 0.279 nan 8.250 nan 0.000 0.438 174 I N -3.331 117.298 120.570 0.098 0.000 3.883 174 I HA 0.406 4.573 4.170 -0.005 0.000 0.326 174 I C 1.066 177.248 176.117 0.108 0.000 1.283 174 I CA 0.291 61.646 61.300 0.092 0.000 1.161 174 I CB 0.650 38.695 38.000 0.075 0.000 1.012 174 I HN 0.416 nan 8.210 nan 0.000 0.421 175 G N 2.169 111.036 108.800 0.113 0.000 3.909 175 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.218 175 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.218 175 G C 0.324 175.291 174.900 0.112 0.000 1.404 175 G CA 0.331 45.484 45.100 0.089 0.000 0.905 175 G HN 1.048 nan 8.290 nan 0.000 0.589 176 S N -0.431 115.369 115.700 0.166 0.000 2.552 176 S HA 0.702 5.169 4.470 -0.005 0.000 0.272 176 S C -0.891 173.940 174.600 0.386 0.000 1.150 176 S CA -0.865 57.455 58.200 0.200 0.000 0.849 176 S CB 1.734 64.959 63.200 0.042 0.000 1.113 176 S HN 0.901 nan 8.310 nan 0.000 0.458 177 F N 2.788 122.773 119.950 0.059 0.000 2.389 177 F HA 0.438 4.963 4.527 -0.003 0.000 0.337 177 F C 1.183 177.088 175.800 0.175 0.000 1.112 177 F CA -1.130 56.934 58.000 0.108 0.000 1.192 177 F CB 0.527 39.608 39.000 0.135 0.000 1.185 177 F HN 0.837 nan 8.300 nan 0.000 0.552 178 D N 0.205 120.781 120.400 0.295 0.000 2.414 178 D HA 0.018 4.655 4.640 -0.005 0.000 0.259 178 D C 0.909 177.292 176.300 0.137 0.000 1.269 178 D CA -0.259 53.900 54.000 0.265 0.000 1.028 178 D CB 0.174 41.032 40.800 0.098 0.000 1.093 178 D HN 0.667 nan 8.370 nan 0.000 0.545 179 E N -1.245 118.777 120.200 -0.296 0.000 2.072 179 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 179 E C 1.694 178.169 176.600 -0.208 0.000 0.985 179 E CA 1.319 57.329 56.400 -0.650 0.000 0.801 179 E CB -0.011 29.105 29.700 -0.973 0.000 0.750 179 E HN 0.559 nan 8.360 nan 0.000 0.452 180 T N 0.010 114.476 114.554 -0.146 0.000 2.708 180 T HA -0.176 4.171 4.350 -0.005 0.000 0.266 180 T C 2.028 176.724 174.700 -0.007 0.000 1.037 180 T CA 1.283 63.320 62.100 -0.105 0.000 1.146 180 T CB -0.435 68.359 68.868 -0.124 0.000 0.865 180 T HN 0.321 nan 8.240 nan 0.000 0.435 181 C N 1.520 120.855 119.300 0.059 0.000 2.446 181 C HA -0.044 4.413 4.460 -0.005 0.000 0.277 181 C C 3.100 178.400 174.990 0.517 0.000 1.275 181 C CA 0.892 60.042 59.018 0.219 0.000 1.727 181 C CB -1.405 26.370 27.740 0.060 0.000 2.010 181 C HN 0.599 nan 8.230 nan 0.000 0.486 182 T N 0.552 115.394 114.554 0.480 0.000 2.652 182 T HA -0.230 4.117 4.350 -0.005 0.000 0.267 182 T C 1.987 176.961 174.700 0.457 0.000 1.039 182 T CA 1.702 64.102 62.100 0.500 0.000 1.153 182 T CB -0.326 68.825 68.868 0.472 0.000 0.863 182 T HN 0.591 nan 8.240 nan 0.000 0.428 183 R N -0.134 120.534 120.500 0.280 0.000 2.083 183 R HA -0.103 4.233 4.340 -0.005 0.000 0.237 183 R C 2.269 178.622 176.300 0.089 0.000 1.137 183 R CA 1.575 57.685 56.100 0.016 0.000 0.951 183 R CB -0.567 29.463 30.300 -0.450 0.000 0.851 183 R HN 0.390 nan 8.270 nan 0.000 0.434 184 F N 0.286 120.168 119.950 -0.113 0.000 2.095 184 F HA -0.224 4.301 4.527 -0.003 0.000 0.298 184 F C 1.566 177.203 175.800 -0.270 0.000 1.104 184 F CA 1.642 59.477 58.000 -0.274 0.000 1.232 184 F CB -0.375 38.367 39.000 -0.429 0.000 0.987 184 F HN 0.044 nan 8.300 nan 0.000 0.475 185 Y N 0.152 120.525 120.300 0.122 0.000 2.314 185 Y HA -0.120 4.427 4.550 -0.006 0.000 0.293 185 Y C 2.649 178.529 175.900 -0.034 0.000 1.129 185 Y CA 1.614 59.718 58.100 0.006 0.000 1.201 185 Y CB -1.262 37.319 38.460 0.201 0.000 0.999 185 Y HN -0.008 nan 8.280 nan 0.000 0.541 186 T N -0.071 114.634 114.554 0.251 0.000 2.684 186 T HA -0.250 4.096 4.350 -0.005 0.000 0.267 186 T C 2.270 177.078 174.700 0.180 0.000 1.036 186 T CA 1.470 63.749 62.100 0.299 0.000 1.148 186 T CB -0.669 68.543 68.868 0.573 0.000 0.863 186 T HN 0.425 nan 8.240 nan 0.000 0.436 187 A N 1.686 124.510 122.820 0.007 0.000 1.908 187 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 187 A C 2.235 179.696 177.584 -0.204 0.000 1.181 187 A CA 1.604 53.447 52.037 -0.323 0.000 0.627 187 A CB -0.520 17.997 19.000 -0.805 0.000 0.818 187 A HN 0.561 nan 8.150 nan 0.000 0.445 188 E N -0.484 119.462 120.200 -0.423 0.000 2.106 188 E HA -0.144 4.203 4.350 -0.005 0.000 0.192 188 E C 1.898 178.240 176.600 -0.430 0.000 0.984 188 E CA 1.226 57.228 56.400 -0.663 0.000 0.806 188 E CB -0.279 28.779 29.700 -1.071 0.000 0.750 188 E HN 0.746 nan 8.360 nan 0.000 0.458 189 I N 0.619 121.066 120.570 -0.205 0.000 2.286 189 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 189 I C 2.410 178.539 176.117 0.020 0.000 1.104 189 I CA 0.561 61.799 61.300 -0.102 0.000 1.397 189 I CB -0.195 37.785 38.000 -0.033 0.000 1.072 189 I HN -0.066 nan 8.210 nan 0.000 0.417 190 V N 0.581 120.562 119.914 0.112 0.000 2.287 190 V HA -0.295 3.822 4.120 -0.005 0.000 0.248 190 V C 2.544 178.721 176.094 0.138 0.000 1.053 190 V CA 2.418 64.833 62.300 0.193 0.000 1.027 190 V CB -0.704 31.239 31.823 0.199 0.000 0.646 190 V HN 0.418 nan 8.190 nan 0.000 0.447 191 S N 0.386 116.219 115.700 0.222 0.000 2.382 191 S HA -0.159 4.308 4.470 -0.005 0.000 0.228 191 S C 2.180 176.863 174.600 0.139 0.000 1.027 191 S CA 1.324 59.659 58.200 0.225 0.000 0.991 191 S CB -0.525 62.965 63.200 0.484 0.000 0.823 191 S HN 0.656 nan 8.310 nan 0.000 0.469 192 A N 1.847 124.762 122.820 0.157 0.000 1.873 192 A HA 0.039 4.356 4.320 -0.005 0.000 0.215 192 A C 2.147 179.847 177.584 0.192 0.000 1.186 192 A CA 1.109 53.186 52.037 0.067 0.000 0.616 192 A CB -0.787 18.061 19.000 -0.254 0.000 0.823 192 A HN 0.441 nan 8.150 nan 0.000 0.442 193 L N -0.771 120.475 121.223 0.038 0.000 2.083 193 L HA -0.204 4.133 4.340 -0.005 0.000 0.209 193 L C 2.664 179.285 176.870 -0.415 0.000 1.083 193 L CA 1.734 56.490 54.840 -0.140 0.000 0.752 193 L CB -0.533 41.502 42.059 -0.040 0.000 0.899 193 L HN 0.599 nan 8.230 nan 0.000 0.433 194 E N -0.132 119.722 120.200 -0.576 0.000 2.058 194 E HA -0.301 4.046 4.350 -0.005 0.000 0.194 194 E C 2.204 178.555 176.600 -0.415 0.000 0.997 194 E CA 1.646 57.442 56.400 -1.007 0.000 0.801 194 E CB -0.200 29.014 29.700 -0.809 0.000 0.746 194 E HN 0.458 nan 8.360 nan 0.000 0.450 195 Y N 1.040 121.157 120.300 -0.306 0.000 2.145 195 Y HA -0.236 4.311 4.550 -0.005 0.000 0.286 195 Y C 2.129 177.916 175.900 -0.189 0.000 1.145 195 Y CA 1.532 59.498 58.100 -0.222 0.000 1.148 195 Y CB -0.294 37.962 38.460 -0.339 0.000 0.981 195 Y HN 0.085 nan 8.280 nan 0.000 0.507 196 L N -0.158 120.985 121.223 -0.132 0.000 1.994 196 L HA -0.275 4.062 4.340 -0.005 0.000 0.208 196 L C 2.219 179.019 176.870 -0.118 0.000 1.071 196 L CA 2.409 57.124 54.840 -0.207 0.000 0.745 196 L CB -0.936 41.120 42.059 -0.007 0.000 0.892 196 L HN 0.462 nan 8.230 nan 0.000 0.431 197 H N -1.540 117.492 119.070 -0.064 0.000 2.457 197 H HA -0.087 4.467 4.556 -0.005 0.000 0.294 197 H C 2.025 177.303 175.328 -0.083 0.000 1.064 197 H CA 0.544 56.581 56.048 -0.017 0.000 1.330 197 H CB -0.029 29.807 29.762 0.124 0.000 1.395 197 H HN 0.461 nan 8.280 nan 0.000 0.541 198 G N 0.725 109.487 108.800 -0.064 0.000 2.509 198 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.218 198 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.218 198 G C 1.316 176.114 174.900 -0.169 0.000 1.124 198 G CA 0.273 45.302 45.100 -0.118 0.000 0.776 198 G HN 0.334 nan 8.290 nan 0.000 0.547 199 K N -0.186 120.071 120.400 -0.238 0.000 2.374 199 K HA 0.250 4.567 4.320 -0.005 0.000 0.196 199 K C 1.431 177.954 176.600 -0.130 0.000 1.023 199 K CA 0.315 56.461 56.287 -0.234 0.000 1.103 199 K CB 0.493 32.773 32.500 -0.366 0.000 0.848 199 K HN 0.242 nan 8.250 nan 0.000 0.528 200 G N 2.192 110.951 108.800 -0.068 0.000 2.176 200 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.252 200 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.252 200 G C -0.029 174.863 174.900 -0.013 0.000 1.024 200 G CA 0.012 45.093 45.100 -0.032 0.000 0.755 200 G HN 0.249 nan 8.290 nan 0.000 0.507 201 I N -0.091 120.487 120.570 0.014 0.000 2.441 201 I HA 0.635 4.802 4.170 -0.005 0.000 0.295 201 I C 0.296 176.525 176.117 0.187 0.000 0.994 201 I CA -1.147 60.183 61.300 0.051 0.000 1.144 201 I CB 1.771 39.765 38.000 -0.010 0.000 1.314 201 I HN -0.029 nan 8.210 nan 0.000 0.445 202 I N 4.568 125.242 120.570 0.173 0.000 2.465 202 I HA 0.224 4.391 4.170 -0.005 0.000 0.291 202 I C 0.992 177.246 176.117 0.229 0.000 1.014 202 I CA -0.445 61.000 61.300 0.242 0.000 1.093 202 I CB 1.917 39.993 38.000 0.127 0.000 1.267 202 I HN 0.654 nan 8.210 nan 0.000 0.431 203 H N 6.334 125.518 119.070 0.191 0.000 2.307 203 H HA 0.072 4.626 4.556 -0.005 0.000 0.303 203 H C 0.814 176.174 175.328 0.053 0.000 1.073 203 H CA 1.871 57.970 56.048 0.086 0.000 1.338 203 H CB 0.476 30.260 29.762 0.036 0.000 1.389 203 H HN 0.579 nan 8.280 nan 0.000 0.503 204 R N -0.590 120.051 120.500 0.235 0.000 3.840 204 R HA -0.167 4.170 4.340 -0.005 0.000 0.464 204 R C -0.577 175.828 176.300 0.176 0.000 0.986 204 R CA 1.103 57.296 56.100 0.155 0.000 1.305 204 R CB -1.567 28.779 30.300 0.077 0.000 1.950 204 R HN 0.342 nan 8.270 nan 0.000 0.526 205 D N 0.203 120.792 120.400 0.316 0.000 3.216 205 D HA 0.164 4.801 4.640 -0.005 0.000 0.348 205 D C -1.209 175.222 176.300 0.218 0.000 1.407 205 D CA -0.371 53.772 54.000 0.240 0.000 0.744 205 D CB 0.355 41.238 40.800 0.138 0.000 1.264 205 D HN 0.010 nan 8.370 nan 0.000 0.543 206 L N 2.236 123.513 121.223 0.090 0.000 2.360 206 L HA 0.430 4.767 4.340 -0.005 0.000 0.276 206 L C -0.141 176.548 176.870 -0.301 0.000 1.121 206 L CA 0.656 55.369 54.840 -0.210 0.000 0.845 206 L CB 0.022 41.980 42.059 -0.167 0.000 1.143 206 L HN 0.207 nan 8.230 nan 0.000 0.452 207 K N 2.854 123.024 120.400 -0.382 0.000 2.660 207 K HA 0.410 4.727 4.320 -0.005 0.000 0.285 207 K C -2.793 173.613 176.600 -0.323 0.000 0.997 207 K CA -1.431 54.492 56.287 -0.606 0.000 0.861 207 K CB 0.562 32.560 32.500 -0.837 0.000 1.469 207 K HN 0.010 nan 8.250 nan 0.000 0.395 208 P HA -0.226 nan 4.420 nan 0.000 0.218 208 P C 0.835 178.093 177.300 -0.070 0.000 1.146 208 P CA 1.277 64.302 63.100 -0.124 0.000 0.813 208 P CB 0.224 31.882 31.700 -0.070 0.000 0.778 209 E N -0.710 119.451 120.200 -0.065 0.000 2.150 209 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 209 E C 1.025 177.622 176.600 -0.006 0.000 0.985 209 E CA 0.825 57.217 56.400 -0.014 0.000 0.814 209 E CB -0.193 29.511 29.700 0.006 0.000 0.752 209 E HN 0.160 nan 8.360 nan 0.000 0.466 210 N N -0.098 118.577 118.700 -0.041 0.000 2.336 210 N HA 0.106 4.843 4.740 -0.005 0.000 0.189 210 N C -0.382 175.104 175.510 -0.040 0.000 1.113 210 N CA 0.357 53.396 53.050 -0.018 0.000 0.858 210 N CB 0.532 39.009 38.487 -0.016 0.000 0.970 210 N HN 0.138 nan 8.380 nan 0.000 0.471 211 I N 1.711 122.243 120.570 -0.063 0.000 2.330 211 I HA 0.224 4.391 4.170 -0.005 0.000 0.286 211 I C -0.106 176.001 176.117 -0.016 0.000 1.025 211 I CA -0.450 60.811 61.300 -0.065 0.000 1.197 211 I CB 0.904 38.838 38.000 -0.111 0.000 1.358 211 I HN -0.251 nan 8.210 nan 0.000 0.467 212 L N 6.470 127.704 121.223 0.017 0.000 2.431 212 L HA 0.585 4.922 4.340 -0.005 0.000 0.260 212 L C -0.480 176.409 176.870 0.032 0.000 1.098 212 L CA -0.849 54.016 54.840 0.042 0.000 0.800 212 L CB 0.861 42.960 42.059 0.066 0.000 1.210 212 L HN 0.403 nan 8.230 nan 0.000 0.465 213 L N 1.286 122.532 121.223 0.038 0.000 2.381 213 L HA 0.385 4.722 4.340 -0.005 0.000 0.274 213 L C -0.343 176.546 176.870 0.032 0.000 0.988 213 L CA -0.781 54.077 54.840 0.029 0.000 0.824 213 L CB 1.738 43.770 42.059 -0.045 0.000 1.263 213 L HN 0.669 nan 8.230 nan 0.000 0.410 214 N N 1.155 119.896 118.700 0.068 0.000 2.322 214 N HA -0.002 4.735 4.740 -0.005 0.000 0.270 214 N C 0.681 176.212 175.510 0.035 0.000 1.286 214 N CA -0.371 52.706 53.050 0.044 0.000 0.948 214 N CB 0.434 38.983 38.487 0.104 0.000 1.164 214 N HN 0.677 nan 8.380 nan 0.000 0.551 215 E N -1.087 119.127 120.200 0.023 0.000 2.160 215 E HA -0.224 4.123 4.350 -0.005 0.000 0.195 215 E C 0.033 176.664 176.600 0.053 0.000 0.991 215 E CA 1.451 57.869 56.400 0.030 0.000 0.810 215 E CB -0.081 29.638 29.700 0.032 0.000 0.742 215 E HN 0.561 nan 8.360 nan 0.000 0.466 216 D N -0.589 119.871 120.400 0.100 0.000 2.355 216 D HA -0.024 4.613 4.640 -0.005 0.000 0.218 216 D C 0.443 176.776 176.300 0.056 0.000 1.004 216 D CA 0.342 54.417 54.000 0.126 0.000 0.880 216 D CB 0.355 41.321 40.800 0.277 0.000 0.911 216 D HN 0.141 nan 8.370 nan 0.000 0.528 217 M N 0.070 119.699 119.600 0.049 0.000 2.921 217 M HA -0.199 4.278 4.480 -0.005 0.000 0.206 217 M C -0.612 175.734 176.300 0.077 0.000 0.574 217 M CA 0.672 55.972 55.300 0.000 0.000 0.746 217 M CB -2.228 30.326 32.600 -0.076 0.000 2.693 217 M HN 0.264 nan 8.290 nan 0.000 0.439 218 H N 0.716 119.922 119.070 0.226 0.000 2.505 218 H HA 0.583 5.136 4.556 -0.005 0.000 0.351 218 H C 0.738 176.187 175.328 0.202 0.000 1.151 218 H CA -0.246 55.975 56.048 0.288 0.000 1.339 218 H CB 0.998 30.971 29.762 0.352 0.000 1.483 218 H HN 0.543 nan 8.280 nan 0.000 0.558 219 I N -0.227 120.476 120.570 0.221 0.000 2.779 219 I HA 0.169 4.336 4.170 -0.005 0.000 0.285 219 I C -0.280 175.911 176.117 0.123 0.000 1.134 219 I CA -0.112 61.227 61.300 0.065 0.000 1.398 219 I CB 0.532 38.461 38.000 -0.120 0.000 1.404 219 I HN 0.354 nan 8.210 nan 0.000 0.587 220 Q N 6.035 125.878 119.800 0.071 0.000 2.444 220 Q HA 0.489 4.826 4.340 -0.005 0.000 0.251 220 Q C -1.137 174.902 176.000 0.064 0.000 0.939 220 Q CA -0.492 55.370 55.803 0.098 0.000 0.740 220 Q CB 2.175 30.997 28.738 0.140 0.000 1.308 220 Q HN 0.677 nan 8.270 nan 0.000 0.461 221 I N 1.488 122.048 120.570 -0.016 0.000 2.556 221 I HA 0.135 4.302 4.170 -0.005 0.000 0.284 221 I C 0.733 177.051 176.117 0.335 0.000 1.114 221 I CA 0.607 61.924 61.300 0.028 0.000 1.418 221 I CB 1.020 38.916 38.000 -0.174 0.000 1.394 221 I HN 0.434 nan 8.210 nan 0.000 0.552 222 T N 3.101 117.802 114.554 0.244 0.000 2.676 222 T HA 0.278 4.625 4.350 -0.005 0.000 0.269 222 T C -0.993 173.812 174.700 0.174 0.000 0.952 222 T CA -0.254 62.054 62.100 0.347 0.000 1.040 222 T CB 1.114 70.143 68.868 0.269 0.000 1.352 222 T HN 0.740 nan 8.240 nan 0.000 0.554 223 D N -0.033 120.494 120.400 0.212 0.000 3.729 223 D HA -0.149 4.488 4.640 -0.005 0.000 0.242 223 D C -0.606 175.586 176.300 -0.180 0.000 1.091 223 D CA 0.478 54.535 54.000 0.094 0.000 1.096 223 D CB -1.431 39.421 40.800 0.087 0.000 0.901 223 D HN 0.429 nan 8.370 nan 0.000 0.416 224 F N 0.135 120.105 119.950 0.034 0.000 2.684 224 F HA 0.380 4.904 4.527 -0.005 0.000 0.298 224 F C 2.204 177.983 175.800 -0.035 0.000 1.120 224 F CA 0.110 58.064 58.000 -0.077 0.000 1.332 224 F CB 0.750 39.738 39.000 -0.019 0.000 0.986 224 F HN 0.355 nan 8.300 nan 0.000 0.524 225 G N -0.194 108.669 108.800 0.106 0.000 2.471 225 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.219 225 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.219 225 G C 1.318 176.308 174.900 0.151 0.000 1.125 225 G CA 1.389 46.567 45.100 0.130 0.000 0.775 225 G HN 0.363 nan 8.290 nan 0.000 0.548 226 T N -2.364 112.233 114.554 0.070 0.000 3.296 226 T HA 0.693 5.040 4.350 -0.005 0.000 0.285 226 T C 0.568 175.282 174.700 0.023 0.000 1.014 226 T CA 0.159 62.325 62.100 0.112 0.000 0.920 226 T CB 0.787 69.710 68.868 0.091 0.000 1.143 226 T HN 0.319 nan 8.240 nan 0.000 0.522 227 A N 1.328 124.148 122.820 -0.000 0.000 2.340 227 A HA 0.738 5.055 4.320 -0.005 0.000 0.268 227 A C 0.079 177.673 177.584 0.017 0.000 1.100 227 A CA -0.618 51.425 52.037 0.010 0.000 0.803 227 A CB 0.673 19.753 19.000 0.134 0.000 1.043 227 A HN 0.403 nan 8.150 nan 0.000 0.488 228 K N 1.030 121.444 120.400 0.024 0.000 2.345 228 K HA 0.578 4.895 4.320 -0.005 0.000 0.255 228 K C -1.501 175.098 176.600 -0.002 0.000 0.934 228 K CA -0.317 55.965 56.287 -0.008 0.000 0.801 228 K CB 1.783 34.276 32.500 -0.011 0.000 1.137 228 K HN 0.402 nan 8.250 nan 0.000 0.424 229 V N 5.742 125.638 119.914 -0.030 0.000 2.398 229 V HA 0.396 4.513 4.120 -0.005 0.000 0.286 229 V C -0.003 176.067 176.094 -0.040 0.000 1.026 229 V CA -0.922 61.357 62.300 -0.035 0.000 0.868 229 V CB 1.072 32.864 31.823 -0.053 0.000 0.982 229 V HN 0.681 nan 8.190 nan 0.000 0.443 230 L N 3.197 124.399 121.223 -0.035 0.000 2.453 230 L HA 0.423 4.760 4.340 -0.005 0.000 0.261 230 L C 0.832 177.678 176.870 -0.040 0.000 1.179 230 L CA 0.492 55.310 54.840 -0.037 0.000 0.813 230 L CB 1.245 43.284 42.059 -0.033 0.000 1.110 230 L HN 0.741 nan 8.230 nan 0.000 0.466 244 G N 2.773 111.626 108.800 0.088 0.000 3.287 244 G HA2 0.411 4.368 3.960 -0.005 0.000 0.172 244 G HA3 0.411 4.368 3.960 -0.005 0.000 0.172 244 G C 0.136 175.130 174.900 0.158 0.000 1.922 244 G CA 0.372 45.546 45.100 0.123 0.000 0.952 244 G HN 0.654 nan 8.290 nan 0.000 0.520 245 T N 0.747 115.427 114.554 0.210 0.000 2.795 245 T HA 0.507 4.854 4.350 -0.005 0.000 0.282 245 T C 1.399 176.274 174.700 0.293 0.000 0.980 245 T CA 0.200 62.450 62.100 0.251 0.000 1.012 245 T CB 1.648 70.691 68.868 0.292 0.000 0.936 245 T HN 0.563 nan 8.240 nan 0.000 0.457 246 A N 2.658 125.623 122.820 0.241 0.000 1.903 246 A HA -0.223 4.094 4.320 -0.005 0.000 0.219 246 A C 2.087 179.776 177.584 0.175 0.000 1.191 246 A CA 1.701 53.892 52.037 0.256 0.000 0.638 246 A CB -0.606 18.383 19.000 -0.020 0.000 0.823 246 A HN 0.886 nan 8.150 nan 0.000 0.451 247 Q N -2.422 117.397 119.800 0.032 0.000 2.369 247 Q HA -0.089 4.248 4.340 -0.005 0.000 0.206 247 Q C 0.732 176.552 176.000 -0.300 0.000 0.963 247 Q CA 1.173 56.855 55.803 -0.202 0.000 0.894 247 Q CB -0.055 28.419 28.738 -0.440 0.000 0.965 247 Q HN 0.932 nan 8.270 nan 0.000 0.475 248 Y N -1.003 119.425 120.300 0.214 0.000 2.481 248 Y HA 0.193 4.740 4.550 -0.005 0.000 0.247 248 Y C 0.466 176.551 175.900 0.308 0.000 1.151 248 Y CA -0.514 57.746 58.100 0.266 0.000 1.238 248 Y CB 0.859 39.428 38.460 0.182 0.000 1.179 248 Y HN -0.217 nan 8.280 nan 0.000 0.524 249 V N 2.345 122.425 119.914 0.277 0.000 2.585 249 V HA 0.031 4.148 4.120 -0.005 0.000 0.296 249 V C 0.631 176.568 176.094 -0.262 0.000 1.035 249 V CA -0.376 61.956 62.300 0.053 0.000 1.084 249 V CB 0.689 32.522 31.823 0.016 0.000 0.953 249 V HN 0.424 nan 8.190 nan 0.000 0.483 250 S N 5.925 121.296 115.700 -0.549 0.000 2.617 250 S HA 0.374 4.841 4.470 -0.005 0.000 0.269 250 S C -1.800 172.255 174.600 -0.909 0.000 1.292 250 S CA -1.205 56.237 58.200 -1.263 0.000 1.010 250 S CB 1.302 64.015 63.200 -0.812 0.000 0.944 250 S HN 0.523 nan 8.310 nan 0.000 0.536 251 P HA -0.167 nan 4.420 nan 0.000 0.215 251 P C 1.690 178.742 177.300 -0.413 0.000 1.153 251 P CA 1.341 64.069 63.100 -0.619 0.000 0.853 251 P CB -0.099 31.274 31.700 -0.546 0.000 0.788 252 E N -0.070 119.912 120.200 -0.365 0.000 2.209 252 E HA -0.184 4.163 4.350 -0.005 0.000 0.196 252 E C 1.841 178.306 176.600 -0.224 0.000 0.993 252 E CA 1.154 57.410 56.400 -0.240 0.000 0.819 252 E CB -1.300 28.290 29.700 -0.183 0.000 0.745 252 E HN 0.176 nan 8.360 nan 0.000 0.477 253 L N 0.671 121.734 121.223 -0.267 0.000 2.201 253 L HA 0.007 4.344 4.340 -0.005 0.000 0.212 253 L C 2.322 179.031 176.870 -0.267 0.000 1.105 253 L CA 1.143 55.843 54.840 -0.234 0.000 0.775 253 L CB -0.263 41.656 42.059 -0.232 0.000 0.913 253 L HN 0.111 nan 8.230 nan 0.000 0.440 254 L N -2.180 118.845 121.223 -0.329 0.000 2.591 254 L HA 0.020 4.357 4.340 -0.005 0.000 0.228 254 L C 1.608 178.336 176.870 -0.237 0.000 1.133 254 L CA 0.295 54.927 54.840 -0.346 0.000 0.880 254 L CB -0.443 41.358 42.059 -0.429 0.000 1.033 254 L HN 0.184 nan 8.230 nan 0.000 0.450 255 T N -1.331 113.104 114.554 -0.199 0.000 3.348 255 T HA 0.018 4.365 4.350 -0.005 0.000 0.233 255 T C 1.263 175.894 174.700 -0.115 0.000 0.960 255 T CA 0.305 62.318 62.100 -0.145 0.000 1.343 255 T CB 0.174 68.960 68.868 -0.137 0.000 1.068 255 T HN 0.078 nan 8.240 nan 0.000 0.410 256 E N 0.947 121.080 120.200 -0.112 0.000 2.479 256 E HA 0.271 4.618 4.350 -0.005 0.000 0.193 256 E C 0.359 176.908 176.600 -0.084 0.000 1.049 256 E CA -0.058 56.290 56.400 -0.087 0.000 0.870 256 E CB 0.081 29.735 29.700 -0.077 0.000 0.944 256 E HN 0.333 nan 8.360 nan 0.000 0.492 257 K N 0.917 121.255 120.400 -0.103 0.000 3.071 257 K HA -0.184 4.133 4.320 -0.005 0.000 0.265 257 K C -1.086 175.467 176.600 -0.079 0.000 1.060 257 K CA 0.651 56.881 56.287 -0.094 0.000 0.767 257 K CB -1.619 30.837 32.500 -0.073 0.000 1.241 257 K HN 0.302 nan 8.250 nan 0.000 0.486 258 S N -0.685 114.962 115.700 -0.088 0.000 2.478 258 S HA 0.791 5.258 4.470 -0.005 0.000 0.312 258 S C -0.363 174.192 174.600 -0.074 0.000 1.094 258 S CA -0.414 57.743 58.200 -0.073 0.000 1.081 258 S CB 2.236 65.395 63.200 -0.068 0.000 1.007 258 S HN 0.430 nan 8.310 nan 0.000 0.475 259 A N 2.000 124.786 122.820 -0.056 0.000 2.331 259 A HA 0.873 5.190 4.320 -0.005 0.000 0.320 259 A C 0.211 177.773 177.584 -0.038 0.000 1.138 259 A CA -0.647 51.364 52.037 -0.044 0.000 0.790 259 A CB 0.104 19.089 19.000 -0.025 0.000 1.206 259 A HN 1.827 nan 8.150 nan 0.000 0.470 260 C N 0.700 119.979 119.300 -0.036 0.000 3.236 260 C HA 0.601 5.058 4.460 -0.005 0.000 0.376 260 C C 1.270 176.222 174.990 -0.064 0.000 2.349 260 C CA -0.586 58.403 59.018 -0.049 0.000 1.235 260 C CB 0.473 28.178 27.740 -0.058 0.000 2.754 260 C HN 0.883 nan 8.230 nan 0.000 0.443 261 K N 0.924 121.234 120.400 -0.148 0.000 2.147 261 K HA -0.059 4.258 4.320 -0.005 0.000 0.205 261 K C 2.072 178.597 176.600 -0.125 0.000 1.049 261 K CA 1.844 57.928 56.287 -0.338 0.000 0.936 261 K CB -0.269 31.917 32.500 -0.522 0.000 0.722 261 K HN 0.583 nan 8.250 nan 0.000 0.446 262 S N 0.583 116.259 115.700 -0.040 0.000 2.447 262 S HA -0.054 4.413 4.470 -0.005 0.000 0.233 262 S C 1.860 176.532 174.600 0.121 0.000 1.006 262 S CA 0.796 59.024 58.200 0.046 0.000 0.957 262 S CB -0.013 63.204 63.200 0.028 0.000 0.773 262 S HN 0.223 nan 8.310 nan 0.000 0.507 263 S N 1.771 117.520 115.700 0.082 0.000 2.368 263 S HA -0.113 4.354 4.470 -0.005 0.000 0.225 263 S C 1.499 176.238 174.600 0.232 0.000 1.030 263 S CA 1.126 59.396 58.200 0.116 0.000 0.999 263 S CB -0.372 62.857 63.200 0.049 0.000 0.844 263 S HN 0.459 nan 8.310 nan 0.000 0.459 264 D N 1.444 121.987 120.400 0.239 0.000 2.117 264 D HA -0.007 4.630 4.640 -0.005 0.000 0.197 264 D C 1.836 178.314 176.300 0.297 0.000 0.987 264 D CA 0.753 54.936 54.000 0.306 0.000 0.829 264 D CB -0.302 40.781 40.800 0.472 0.000 0.961 264 D HN 0.304 nan 8.370 nan 0.000 0.460 265 L N -0.163 121.235 121.223 0.292 0.000 2.156 265 L HA -0.083 4.254 4.340 -0.005 0.000 0.208 265 L C 2.454 179.460 176.870 0.225 0.000 1.095 265 L CA 0.520 55.501 54.840 0.235 0.000 0.770 265 L CB -0.235 41.926 42.059 0.171 0.000 0.914 265 L HN 0.243 nan 8.230 nan 0.000 0.439 266 W N 1.534 122.886 121.300 0.086 0.000 2.354 266 W HA -0.265 4.392 4.660 -0.005 0.000 0.315 266 W C 2.428 179.013 176.519 0.110 0.000 1.206 266 W CA 1.983 59.372 57.345 0.075 0.000 1.290 266 W CB -0.199 29.287 29.460 0.043 0.000 1.152 266 W HN 0.173 nan 8.180 nan 0.000 0.489 267 A N 1.149 124.189 122.820 0.367 0.000 1.940 267 A HA -0.254 4.063 4.320 -0.005 0.000 0.219 267 A C 2.013 179.687 177.584 0.149 0.000 1.176 267 A CA 1.978 54.193 52.037 0.295 0.000 0.631 267 A CB -1.284 17.886 19.000 0.283 0.000 0.814 267 A HN 0.406 nan 8.150 nan 0.000 0.446 268 L N 0.239 121.537 121.223 0.125 0.000 2.013 268 L HA -0.121 4.216 4.340 -0.005 0.000 0.212 268 L C 2.364 179.271 176.870 0.061 0.000 1.073 268 L CA 2.646 57.545 54.840 0.098 0.000 0.753 268 L CB -1.121 41.020 42.059 0.137 0.000 0.890 268 L HN 0.290 nan 8.230 nan 0.000 0.432 269 G N -1.430 107.359 108.800 -0.018 0.000 2.422 269 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.218 269 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.218 269 G C 1.553 176.375 174.900 -0.129 0.000 1.146 269 G CA 1.001 46.041 45.100 -0.100 0.000 0.769 269 G HN 0.573 nan 8.290 nan 0.000 0.547 270 C N 0.296 119.493 119.300 -0.172 0.000 2.429 270 C HA 0.065 4.521 4.460 -0.005 0.000 0.277 270 C C 2.831 177.895 174.990 0.125 0.000 1.262 270 C CA 0.443 59.406 59.018 -0.091 0.000 1.733 270 C CB -0.963 26.798 27.740 0.034 0.000 2.010 270 C HN 0.478 nan 8.230 nan 0.000 0.483 271 I N 0.824 121.490 120.570 0.159 0.000 2.226 271 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 271 I C 2.269 178.442 176.117 0.094 0.000 1.100 271 I CA 1.649 63.024 61.300 0.125 0.000 1.374 271 I CB -0.383 37.643 38.000 0.043 0.000 1.057 271 I HN 0.291 nan 8.210 nan 0.000 0.413 272 I N -0.238 120.400 120.570 0.114 0.000 2.163 272 I HA -0.359 3.808 4.170 -0.005 0.000 0.243 272 I C 2.629 178.859 176.117 0.190 0.000 1.085 272 I CA 1.778 63.157 61.300 0.132 0.000 1.347 272 I CB -0.583 37.497 38.000 0.133 0.000 1.044 272 I HN 0.190 nan 8.210 nan 0.000 0.408 273 Y N 1.436 121.818 120.300 0.136 0.000 2.114 273 Y HA -0.391 4.157 4.550 -0.005 0.000 0.282 273 Y C 2.833 178.807 175.900 0.124 0.000 1.165 273 Y CA 2.250 60.497 58.100 0.246 0.000 1.148 273 Y CB -0.270 38.167 38.460 -0.037 0.000 0.972 273 Y HN 0.167 nan 8.280 nan 0.000 0.504 274 Q N 0.037 120.001 119.800 0.274 0.000 2.124 274 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 274 Q C 2.168 178.138 176.000 -0.051 0.000 0.977 274 Q CA 1.790 57.675 55.803 0.136 0.000 0.850 274 Q CB -0.224 28.604 28.738 0.150 0.000 0.901 274 Q HN 0.643 nan 8.270 nan 0.000 0.429 275 L N -0.428 120.720 121.223 -0.125 0.000 2.046 275 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 275 L C 2.278 179.029 176.870 -0.199 0.000 1.077 275 L CA 0.828 55.478 54.840 -0.317 0.000 0.747 275 L CB -0.241 41.626 42.059 -0.321 0.000 0.896 275 L HN 0.163 nan 8.230 nan 0.000 0.432 276 V N -0.607 119.168 119.914 -0.232 0.000 2.446 276 V HA -0.073 4.044 4.120 -0.005 0.000 0.244 276 V C 2.457 178.273 176.094 -0.463 0.000 1.039 276 V CA 1.568 63.591 62.300 -0.462 0.000 1.045 276 V CB -0.490 30.632 31.823 -1.169 0.000 0.681 276 V HN 0.415 nan 8.190 nan 0.000 0.459 277 A N -0.912 121.682 122.820 -0.377 0.000 2.081 277 A HA 0.409 4.726 4.320 -0.005 0.000 0.214 277 A C 2.099 179.616 177.584 -0.112 0.000 1.158 277 A CA 1.391 53.268 52.037 -0.266 0.000 0.724 277 A CB -0.118 18.640 19.000 -0.405 0.000 0.826 277 A HN 1.092 nan 8.150 nan 0.000 0.463 278 G N -1.979 106.778 108.800 -0.072 0.000 2.234 278 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.235 278 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.235 278 G C 0.043 174.959 174.900 0.027 0.000 0.997 278 G CA 0.296 45.389 45.100 -0.011 0.000 0.623 278 G HN 0.537 nan 8.290 nan 0.000 0.514 279 L N 1.487 122.748 121.223 0.064 0.000 2.393 279 L HA 0.574 4.911 4.340 -0.005 0.000 0.260 279 L C -2.207 174.769 176.870 0.178 0.000 1.002 279 L CA -2.608 52.291 54.840 0.098 0.000 0.818 279 L CB 2.723 44.831 42.059 0.081 0.000 1.369 279 L HN -0.127 nan 8.230 nan 0.000 0.412 280 P HA 0.118 nan 4.420 nan 0.000 0.270 280 P C -2.428 174.717 177.300 -0.258 0.000 1.223 280 P CA -1.228 61.846 63.100 -0.043 0.000 0.785 280 P CB 0.265 31.850 31.700 -0.192 0.000 0.923 281 P HA -0.014 nan 4.420 nan 0.000 0.216 281 P C -0.093 176.587 177.300 -1.033 0.000 1.153 281 P CA 1.354 63.560 63.100 -1.490 0.000 0.844 281 P CB -0.047 30.318 31.700 -2.225 0.000 0.787 282 F N 0.387 120.105 119.950 -0.386 0.000 2.385 282 F HA 0.455 4.979 4.527 -0.005 0.000 0.360 282 F C 0.889 176.583 175.800 -0.176 0.000 1.122 282 F CA -0.568 57.301 58.000 -0.219 0.000 1.090 282 F CB 1.062 39.966 39.000 -0.159 0.000 1.150 282 F HN -0.397 nan 8.300 nan 0.000 0.472 283 R N 2.307 122.811 120.500 0.008 0.000 2.574 283 R HA 0.908 5.245 4.340 -0.005 0.000 0.288 283 R C -1.077 175.220 176.300 -0.006 0.000 1.004 283 R CA -0.966 55.123 56.100 -0.018 0.000 0.895 283 R CB 2.362 32.643 30.300 -0.032 0.000 1.191 283 R HN 0.776 nan 8.270 nan 0.000 0.444 284 A N 0.625 123.432 122.820 -0.021 0.000 2.557 284 A HA 0.607 4.924 4.320 -0.005 0.000 0.292 284 A C 0.655 178.223 177.584 -0.026 0.000 1.139 284 A CA -0.247 51.779 52.037 -0.018 0.000 0.665 284 A CB 0.809 19.798 19.000 -0.019 0.000 1.285 284 A HN 0.713 nan 8.150 nan 0.000 0.433 285 G N -0.289 108.502 108.800 -0.015 0.000 2.422 285 G HA2 0.150 4.107 3.960 -0.005 0.000 0.218 285 G HA3 0.150 4.107 3.960 -0.005 0.000 0.218 285 G C 0.411 175.296 174.900 -0.024 0.000 1.146 285 G CA 1.563 46.655 45.100 -0.013 0.000 0.769 285 G HN 1.330 nan 8.290 nan 0.000 0.547 286 N N -2.674 116.004 118.700 -0.036 0.000 2.972 286 N HA 0.277 5.014 4.740 -0.005 0.000 0.262 286 N C 0.375 175.802 175.510 -0.138 0.000 1.478 286 N CA -0.645 52.370 53.050 -0.058 0.000 0.841 286 N CB 0.797 39.271 38.487 -0.021 0.000 1.512 286 N HN -0.081 nan 8.380 nan 0.000 0.548 287 E N -1.136 118.943 120.200 -0.201 0.000 2.077 287 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 287 E C 0.858 177.057 176.600 -0.668 0.000 0.989 287 E CA 1.139 57.237 56.400 -0.503 0.000 0.800 287 E CB -0.276 29.165 29.700 -0.432 0.000 0.746 287 E HN 0.560 nan 8.360 nan 0.000 0.452 288 Y N 1.329 121.436 120.300 -0.321 0.000 2.128 288 Y HA -0.219 4.328 4.550 -0.005 0.000 0.284 288 Y C 1.961 177.802 175.900 -0.098 0.000 1.154 288 Y CA 1.454 59.481 58.100 -0.121 0.000 1.149 288 Y CB -0.130 38.319 38.460 -0.018 0.000 0.976 288 Y HN -0.047 nan 8.280 nan 0.000 0.505 289 L N -0.461 120.757 121.223 -0.007 0.000 2.201 289 L HA -0.196 4.141 4.340 -0.005 0.000 0.212 289 L C 2.250 179.051 176.870 -0.115 0.000 1.105 289 L CA 1.024 55.844 54.840 -0.034 0.000 0.775 289 L CB -0.405 41.676 42.059 0.038 0.000 0.913 289 L HN 0.314 nan 8.230 nan 0.000 0.440 290 I N -1.026 119.422 120.570 -0.203 0.000 2.233 290 I HA -0.267 3.900 4.170 -0.005 0.000 0.243 290 I C 2.282 178.330 176.117 -0.116 0.000 1.093 290 I CA 1.409 62.606 61.300 -0.172 0.000 1.380 290 I CB -0.305 37.542 38.000 -0.254 0.000 1.067 290 I HN 0.093 nan 8.210 nan 0.000 0.413 291 F N 0.754 120.589 119.950 -0.192 0.000 2.126 291 F HA -0.282 4.242 4.527 -0.005 0.000 0.299 291 F C 2.781 178.399 175.800 -0.302 0.000 1.096 291 F CA 0.834 58.676 58.000 -0.263 0.000 1.255 291 F CB -0.434 38.405 39.000 -0.268 0.000 0.997 291 F HN 0.123 nan 8.300 nan 0.000 0.479 292 Q N 0.702 120.403 119.800 -0.165 0.000 2.061 292 Q HA -0.233 4.104 4.340 -0.005 0.000 0.204 292 Q C 2.146 178.098 176.000 -0.080 0.000 0.984 292 Q CA 1.613 57.310 55.803 -0.177 0.000 0.846 292 Q CB -0.193 28.428 28.738 -0.195 0.000 0.902 292 Q HN 0.441 nan 8.270 nan 0.000 0.421 293 K N 0.218 120.596 120.400 -0.036 0.000 2.097 293 K HA -0.133 4.184 4.320 -0.005 0.000 0.206 293 K C 2.074 178.663 176.600 -0.019 0.000 1.049 293 K CA 1.047 57.373 56.287 0.064 0.000 0.933 293 K CB -0.151 32.458 32.500 0.182 0.000 0.717 293 K HN 0.203 nan 8.250 nan 0.000 0.442 294 I N 1.432 121.825 120.570 -0.295 0.000 2.142 294 I HA -0.291 3.876 4.170 -0.005 0.000 0.240 294 I C 2.346 178.283 176.117 -0.300 0.000 1.078 294 I CA 1.365 62.288 61.300 -0.628 0.000 1.343 294 I CB -0.431 37.241 38.000 -0.546 0.000 1.046 294 I HN 0.171 nan 8.210 nan 0.000 0.405 295 I N -1.389 119.055 120.570 -0.210 0.000 2.676 295 I HA -0.158 4.009 4.170 -0.005 0.000 0.259 295 I C 1.924 178.006 176.117 -0.058 0.000 1.194 295 I CA 1.493 62.700 61.300 -0.155 0.000 1.473 295 I CB -0.438 37.470 38.000 -0.153 0.000 1.096 295 I HN 0.052 nan 8.210 nan 0.000 0.443 296 K N 0.726 121.119 120.400 -0.012 0.000 2.393 296 K HA 0.276 4.593 4.320 -0.005 0.000 0.193 296 K C 0.487 177.160 176.600 0.121 0.000 1.026 296 K CA -0.082 56.231 56.287 0.044 0.000 1.064 296 K CB 0.405 32.929 32.500 0.040 0.000 0.833 296 K HN 0.162 nan 8.250 nan 0.000 0.521 297 L N 2.098 123.439 121.223 0.196 0.000 3.548 297 L HA -0.195 4.142 4.340 -0.005 0.000 0.443 297 L C -0.503 176.637 176.870 0.451 0.000 1.286 297 L CA 0.724 55.812 54.840 0.413 0.000 0.863 297 L CB -1.170 41.096 42.059 0.344 0.000 1.734 297 L HN 0.206 nan 8.230 nan 0.000 0.873 298 E N 1.290 121.748 120.200 0.430 0.000 1.924 298 E HA 0.404 4.751 4.350 -0.005 0.000 0.261 298 E C -0.652 176.098 176.600 0.250 0.000 1.088 298 E CA -0.305 56.249 56.400 0.257 0.000 0.909 298 E CB 0.236 30.034 29.700 0.163 0.000 1.112 298 E HN 0.484 nan 8.360 nan 0.000 0.425 299 Y N 0.494 120.708 120.300 -0.144 0.000 2.581 299 Y HA 0.519 5.065 4.550 -0.005 0.000 0.337 299 Y C -1.429 174.255 175.900 -0.361 0.000 1.108 299 Y CA -1.295 56.549 58.100 -0.427 0.000 1.033 299 Y CB 1.455 39.300 38.460 -1.024 0.000 1.318 299 Y HN -0.020 nan 8.280 nan 0.000 0.459 300 D N 2.210 122.338 120.400 -0.453 0.000 2.619 300 D HA 0.320 4.957 4.640 -0.005 0.000 0.241 300 D C -1.407 174.718 176.300 -0.291 0.000 1.087 300 D CA -0.310 53.457 54.000 -0.388 0.000 0.851 300 D CB 2.349 43.055 40.800 -0.157 0.000 1.474 300 D HN 0.436 nan 8.370 nan 0.000 0.478 301 F N 2.186 122.022 119.950 -0.189 0.000 2.410 301 F HA 0.246 4.770 4.527 -0.005 0.000 0.348 301 F C -1.256 174.494 175.800 -0.083 0.000 1.106 301 F CA -1.410 56.489 58.000 -0.169 0.000 1.163 301 F CB 0.426 39.206 39.000 -0.367 0.000 1.129 301 F HN -0.041 nan 8.300 nan 0.000 0.516 302 P HA 0.005 nan 4.420 nan 0.000 0.269 302 P C 0.555 177.916 177.300 0.102 0.000 1.209 302 P CA -0.132 63.026 63.100 0.096 0.000 0.776 302 P CB 1.020 32.759 31.700 0.065 0.000 0.876 303 E N 2.187 122.415 120.200 0.047 0.000 2.160 303 E HA -0.189 4.158 4.350 -0.005 0.000 0.195 303 E C 1.516 178.129 176.600 0.022 0.000 0.991 303 E CA 1.224 57.642 56.400 0.029 0.000 0.810 303 E CB 0.062 29.769 29.700 0.012 0.000 0.742 303 E HN 0.475 nan 8.360 nan 0.000 0.466 304 K N 0.143 120.541 120.400 -0.004 0.000 2.487 304 K HA -0.045 4.272 4.320 -0.005 0.000 0.192 304 K C 0.559 177.063 176.600 -0.159 0.000 1.027 304 K CA -0.269 55.981 56.287 -0.061 0.000 1.054 304 K CB -0.843 31.604 32.500 -0.087 0.000 0.824 304 K HN -0.047 nan 8.250 nan 0.000 0.510 305 F N 2.340 122.135 119.950 -0.258 0.000 2.612 305 F HA -0.006 4.519 4.527 -0.004 0.000 0.389 305 F C -0.033 175.596 175.800 -0.285 0.000 1.055 305 F CA -0.264 57.520 58.000 -0.360 0.000 1.232 305 F CB 0.116 39.017 39.000 -0.165 0.000 1.044 305 F HN -0.080 nan 8.300 nan 0.000 0.560 306 F N 7.754 127.663 119.950 -0.068 0.000 2.593 306 F HA 0.001 4.525 4.527 -0.005 0.000 0.393 306 F C -1.291 174.561 175.800 0.087 0.000 1.037 306 F CA -1.308 56.694 58.000 0.005 0.000 1.195 306 F CB -0.294 38.684 39.000 -0.037 0.000 1.034 306 F HN 0.469 nan 8.300 nan 0.000 0.552 307 P HA -0.210 nan 4.420 nan 0.000 0.216 307 P C 1.114 178.462 177.300 0.079 0.000 1.153 307 P CA 1.790 64.945 63.100 0.092 0.000 0.858 307 P CB 0.154 31.899 31.700 0.075 0.000 0.789 308 K N -0.992 119.497 120.400 0.149 0.000 2.167 308 K HA 0.057 4.374 4.320 -0.005 0.000 0.203 308 K C 2.135 178.736 176.600 0.000 0.000 1.052 308 K CA 1.066 57.462 56.287 0.182 0.000 0.956 308 K CB -0.461 32.224 32.500 0.308 0.000 0.735 308 K HN 0.014 nan 8.250 nan 0.000 0.451 309 A N 1.625 124.297 122.820 -0.247 0.000 1.898 309 A HA -0.177 4.140 4.320 -0.005 0.000 0.216 309 A C 2.087 179.643 177.584 -0.046 0.000 1.181 309 A CA 1.371 53.059 52.037 -0.583 0.000 0.620 309 A CB -0.431 18.279 19.000 -0.483 0.000 0.819 309 A HN 0.215 nan 8.150 nan 0.000 0.442 310 R N -0.146 120.401 120.500 0.077 0.000 2.083 310 R HA -0.231 4.106 4.340 -0.005 0.000 0.237 310 R C 1.902 178.004 176.300 -0.330 0.000 1.137 310 R CA 2.192 58.049 56.100 -0.405 0.000 0.951 310 R CB -0.546 29.314 30.300 -0.733 0.000 0.851 310 R HN 0.565 nan 8.270 nan 0.000 0.434 311 D N -0.240 120.070 120.400 -0.150 0.000 2.123 311 D HA -0.201 4.436 4.640 -0.005 0.000 0.196 311 D C 1.921 178.233 176.300 0.019 0.000 0.992 311 D CA 1.137 55.128 54.000 -0.015 0.000 0.833 311 D CB 0.005 40.877 40.800 0.119 0.000 0.954 311 D HN 0.222 nan 8.370 nan 0.000 0.455 312 L N -0.150 120.974 121.223 -0.164 0.000 2.027 312 L HA -0.085 4.251 4.340 -0.005 0.000 0.206 312 L C 2.207 178.995 176.870 -0.137 0.000 1.074 312 L CA 1.311 55.900 54.840 -0.420 0.000 0.745 312 L CB -0.568 41.068 42.059 -0.704 0.000 0.898 312 L HN 0.026 nan 8.230 nan 0.000 0.433 313 V N -0.122 119.767 119.914 -0.041 0.000 2.332 313 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 313 V C 2.454 178.623 176.094 0.125 0.000 1.055 313 V CA 2.081 64.430 62.300 0.083 0.000 1.038 313 V CB -0.748 31.243 31.823 0.280 0.000 0.651 313 V HN 0.516 nan 8.190 nan 0.000 0.450 314 E N -0.330 119.964 120.200 0.158 0.000 2.333 314 E HA -0.182 4.165 4.350 -0.005 0.000 0.198 314 E C 1.944 178.610 176.600 0.110 0.000 1.007 314 E CA 0.787 57.291 56.400 0.173 0.000 0.845 314 E CB -0.053 29.705 29.700 0.097 0.000 0.766 314 E HN 0.579 nan 8.360 nan 0.000 0.507 315 K N -0.283 120.159 120.400 0.070 0.000 2.367 315 K HA 0.135 4.452 4.320 -0.005 0.000 0.194 315 K C 1.458 178.096 176.600 0.063 0.000 1.027 315 K CA 0.070 56.401 56.287 0.073 0.000 1.075 315 K CB 0.585 33.135 32.500 0.084 0.000 0.845 315 K HN 0.069 nan 8.250 nan 0.000 0.529 316 L N 0.108 121.352 121.223 0.036 0.000 2.467 316 L HA 0.150 4.487 4.340 -0.005 0.000 0.213 316 L C 0.722 177.591 176.870 -0.002 0.000 1.053 316 L CA 0.131 54.987 54.840 0.027 0.000 0.847 316 L CB 0.326 42.380 42.059 -0.008 0.000 1.075 316 L HN 0.032 nan 8.230 nan 0.000 0.479 317 L N 2.108 123.260 121.223 -0.119 0.000 2.480 317 L HA 0.207 4.544 4.340 -0.005 0.000 0.243 317 L C -0.841 176.125 176.870 0.160 0.000 1.315 317 L CA -0.284 54.386 54.840 -0.284 0.000 1.231 317 L CB -0.213 41.515 42.059 -0.552 0.000 1.444 317 L HN -0.060 nan 8.230 nan 0.000 0.409 318 V N 1.489 121.590 119.914 0.312 0.000 2.459 318 V HA 0.202 4.319 4.120 -0.005 0.000 0.295 318 V C 1.222 177.520 176.094 0.340 0.000 1.029 318 V CA -0.569 61.900 62.300 0.281 0.000 0.874 318 V CB 2.365 34.294 31.823 0.176 0.000 0.985 318 V HN 0.510 nan 8.190 nan 0.000 0.438 319 L N 1.279 122.645 121.223 0.239 0.000 2.012 319 L HA -0.054 4.283 4.340 -0.005 0.000 0.210 319 L C 1.253 178.139 176.870 0.027 0.000 1.073 319 L CA 1.311 56.214 54.840 0.105 0.000 0.748 319 L CB -0.091 42.007 42.059 0.065 0.000 0.891 319 L HN 0.727 nan 8.230 nan 0.000 0.431 320 D N 0.405 120.833 120.400 0.048 0.000 2.346 320 D HA 0.105 4.742 4.640 -0.005 0.000 0.260 320 D C 0.838 177.161 176.300 0.037 0.000 1.252 320 D CA 0.346 54.360 54.000 0.023 0.000 0.895 320 D CB 1.641 42.457 40.800 0.027 0.000 1.097 320 D HN 0.154 nan 8.370 nan 0.000 0.489 321 A N 3.213 126.037 122.820 0.006 0.000 2.216 321 A HA -0.075 4.242 4.320 -0.005 0.000 0.214 321 A C 1.910 179.505 177.584 0.019 0.000 1.160 321 A CA 0.920 52.967 52.037 0.016 0.000 0.725 321 A CB -0.064 18.921 19.000 -0.026 0.000 0.784 321 A HN 0.590 nan 8.150 nan 0.000 0.472 322 T N -0.461 114.101 114.554 0.013 0.000 3.081 322 T HA 0.052 4.399 4.350 -0.005 0.000 0.255 322 T C 1.274 175.986 174.700 0.021 0.000 1.113 322 T CA 0.712 62.818 62.100 0.010 0.000 1.082 322 T CB 0.028 68.897 68.868 0.003 0.000 0.939 322 T HN 0.315 nan 8.240 nan 0.000 0.506 323 K N 1.088 121.510 120.400 0.037 0.000 2.387 323 K HA 0.257 4.574 4.320 -0.005 0.000 0.203 323 K C 0.268 176.902 176.600 0.057 0.000 1.030 323 K CA -0.093 56.221 56.287 0.045 0.000 1.099 323 K CB 0.815 33.346 32.500 0.051 0.000 0.863 323 K HN 0.253 nan 8.250 nan 0.000 0.529 324 R N 1.047 121.582 120.500 0.059 0.000 2.308 324 R HA 0.293 4.630 4.340 -0.005 0.000 0.305 324 R C 0.158 176.477 176.300 0.031 0.000 1.053 324 R CA -0.534 55.607 56.100 0.068 0.000 0.957 324 R CB 0.943 31.303 30.300 0.099 0.000 1.022 324 R HN -0.005 nan 8.270 nan 0.000 0.461 325 L N 2.710 123.954 121.223 0.035 0.000 2.628 325 L HA -0.107 4.230 4.340 -0.005 0.000 0.274 325 L C 1.265 178.091 176.870 -0.073 0.000 1.209 325 L CA 1.341 56.187 54.840 0.010 0.000 0.930 325 L CB 0.481 42.574 42.059 0.056 0.000 1.183 325 L HN 1.132 nan 8.230 nan 0.000 0.492 326 G N 1.920 110.621 108.800 -0.166 0.000 2.307 326 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.210 326 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.210 326 G C 0.306 175.012 174.900 -0.322 0.000 1.005 326 G CA -0.085 44.748 45.100 -0.445 0.000 0.634 326 G HN 0.823 nan 8.290 nan 0.000 0.496 327 C N 0.832 120.052 119.300 -0.133 0.000 2.580 327 C HA 0.761 5.218 4.460 -0.005 0.000 0.371 327 C C 1.814 176.783 174.990 -0.035 0.000 1.308 327 C CA 0.628 59.607 59.018 -0.065 0.000 2.428 327 C CB 0.948 28.669 27.740 -0.030 0.000 2.529 327 C HN 0.539 nan 8.230 nan 0.000 0.657 328 E N 0.402 120.594 120.200 -0.013 0.000 2.118 328 E HA -0.194 4.153 4.350 -0.005 0.000 0.195 328 E C 1.904 178.504 176.600 0.000 0.000 0.992 328 E CA 2.210 58.612 56.400 0.002 0.000 0.804 328 E CB -0.070 29.631 29.700 0.002 0.000 0.741 328 E HN 0.813 nan 8.360 nan 0.000 0.458 329 E N -0.336 119.862 120.200 -0.004 0.000 2.268 329 E HA -0.086 4.261 4.350 -0.005 0.000 0.195 329 E C 1.173 177.776 176.600 0.005 0.000 0.995 329 E CA 0.770 57.170 56.400 0.001 0.000 0.836 329 E CB 0.154 29.855 29.700 0.001 0.000 0.763 329 E HN 0.169 nan 8.360 nan 0.000 0.491 330 M N 0.357 119.958 119.600 0.001 0.000 2.453 330 M HA 0.092 4.569 4.480 -0.005 0.000 0.239 330 M C -0.365 175.937 176.300 0.003 0.000 1.151 330 M CA 0.401 55.704 55.300 0.005 0.000 0.989 330 M CB 0.186 32.788 32.600 0.004 0.000 1.548 330 M HN -0.083 nan 8.290 nan 0.000 0.479 331 E N -0.277 119.926 120.200 0.004 0.000 2.957 331 E HA -0.132 4.215 4.350 -0.005 0.000 0.287 331 E C 0.744 177.352 176.600 0.014 0.000 0.976 331 E CA 0.845 57.253 56.400 0.012 0.000 0.907 331 E CB -2.411 27.299 29.700 0.017 0.000 1.456 331 E HN 0.692 nan 8.360 nan 0.000 0.421 332 G N -0.289 108.510 108.800 -0.002 0.000 2.553 332 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.242 332 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.242 332 G C 0.353 175.217 174.900 -0.060 0.000 1.277 332 G CA 0.144 45.252 45.100 0.014 0.000 0.910 332 G HN 0.124 nan 8.290 nan 0.000 0.576 333 Y N 1.952 122.246 120.300 -0.009 0.000 2.519 333 Y HA 0.212 4.758 4.550 -0.005 0.000 0.287 333 Y C 2.915 178.749 175.900 -0.110 0.000 1.128 333 Y CA 1.873 59.939 58.100 -0.056 0.000 1.282 333 Y CB -0.324 38.085 38.460 -0.085 0.000 1.027 333 Y HN 0.727 nan 8.280 nan 0.000 0.551 334 G N 1.260 110.084 108.800 0.041 0.000 2.545 334 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 334 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 334 G C -0.499 174.406 174.900 0.008 0.000 1.218 334 G CA 0.999 46.096 45.100 -0.006 0.000 0.787 334 G HN 0.258 nan 8.290 nan 0.000 0.571 335 P HA -0.080 nan 4.420 nan 0.000 0.216 335 P C 2.036 179.408 177.300 0.120 0.000 1.150 335 P CA 0.625 63.765 63.100 0.067 0.000 0.837 335 P CB -0.130 31.601 31.700 0.051 0.000 0.786 336 L N 0.237 121.504 121.223 0.074 0.000 2.012 336 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 336 L C 1.928 178.972 176.870 0.290 0.000 1.073 336 L CA 2.090 57.019 54.840 0.149 0.000 0.748 336 L CB -1.145 40.906 42.059 -0.014 0.000 0.891 336 L HN -0.186 nan 8.230 nan 0.000 0.431 337 K N -0.585 119.827 120.400 0.021 0.000 2.283 337 K HA 0.032 4.349 4.320 -0.005 0.000 0.202 337 K C 1.799 178.595 176.600 0.327 0.000 1.048 337 K CA 0.960 57.160 56.287 -0.145 0.000 0.948 337 K CB -0.275 31.628 32.500 -0.996 0.000 0.742 337 K HN 0.467 nan 8.250 nan 0.000 0.458 338 A N 0.819 123.789 122.820 0.251 0.000 2.238 338 A HA -0.057 4.260 4.320 -0.005 0.000 0.208 338 A C 0.318 178.082 177.584 0.301 0.000 1.177 338 A CA -0.035 52.158 52.037 0.260 0.000 0.804 338 A CB -0.479 18.606 19.000 0.142 0.000 0.823 338 A HN 0.268 nan 8.150 nan 0.000 0.482 339 H N 0.769 120.038 119.070 0.331 0.000 3.001 339 H HA 0.043 4.596 4.556 -0.005 0.000 0.334 339 H C -1.700 173.751 175.328 0.203 0.000 1.034 339 H CA -0.965 55.228 56.048 0.242 0.000 1.420 339 H CB 1.002 30.901 29.762 0.228 0.000 1.405 339 H HN 0.025 nan 8.280 nan 0.000 0.593 340 P HA -0.196 nan 4.420 nan 0.000 0.218 340 P C 1.355 178.741 177.300 0.144 0.000 1.146 340 P CA 1.197 64.289 63.100 -0.014 0.000 0.820 340 P CB -0.243 31.375 31.700 -0.137 0.000 0.778 341 F N -1.298 118.726 119.950 0.124 0.000 2.293 341 F HA -0.082 4.442 4.527 -0.005 0.000 0.300 341 F C 1.094 176.808 175.800 -0.144 0.000 1.086 341 F CA 0.936 58.887 58.000 -0.082 0.000 1.375 341 F CB -0.074 38.771 39.000 -0.259 0.000 1.045 341 F HN -0.215 nan 8.300 nan 0.000 0.516 342 F N 0.492 120.548 119.950 0.178 0.000 2.645 342 F HA 0.174 4.697 4.527 -0.006 0.000 0.300 342 F C 1.796 177.619 175.800 0.038 0.000 1.115 342 F CA -0.365 57.669 58.000 0.056 0.000 1.355 342 F CB -1.134 38.118 39.000 0.420 0.000 1.026 342 F HN 0.032 nan 8.300 nan 0.000 0.536 343 E N 0.917 121.200 120.200 0.138 0.000 2.065 343 E HA -0.248 4.099 4.350 -0.005 0.000 0.201 343 E C 2.059 178.691 176.600 0.053 0.000 1.016 343 E CA 2.119 58.579 56.400 0.101 0.000 0.818 343 E CB 0.051 29.777 29.700 0.042 0.000 0.749 343 E HN 0.347 nan 8.360 nan 0.000 0.453 344 S N -0.566 115.122 115.700 -0.019 0.000 2.593 344 S HA 0.101 4.568 4.470 -0.005 0.000 0.217 344 S C 0.489 175.037 174.600 -0.087 0.000 0.966 344 S CA -0.394 57.778 58.200 -0.048 0.000 0.914 344 S CB 0.383 63.539 63.200 -0.073 0.000 0.776 344 S HN 0.007 nan 8.310 nan 0.000 0.523 345 V N 3.102 122.934 119.914 -0.137 0.000 2.521 345 V HA 0.196 4.313 4.120 -0.005 0.000 0.286 345 V C 0.348 176.262 176.094 -0.300 0.000 1.034 345 V CA -0.011 62.081 62.300 -0.346 0.000 1.045 345 V CB 0.751 32.110 31.823 -0.774 0.000 0.974 345 V HN 0.382 nan 8.190 nan 0.000 0.480 346 T N 5.592 120.007 114.554 -0.231 0.000 2.762 346 T HA 0.156 4.503 4.350 -0.005 0.000 0.303 346 T C 0.485 175.117 174.700 -0.114 0.000 0.977 346 T CA -0.052 61.992 62.100 -0.094 0.000 0.961 346 T CB 0.243 69.097 68.868 -0.024 0.000 0.944 346 T HN 0.735 nan 8.240 nan 0.000 0.481 347 W N 1.552 122.861 121.300 0.016 0.000 2.584 347 W HA 0.002 4.659 4.660 -0.004 0.000 0.264 347 W C 2.109 178.645 176.519 0.029 0.000 1.264 347 W CA -0.100 57.250 57.345 0.008 0.000 1.306 347 W CB 0.291 29.752 29.460 0.001 0.000 1.110 347 W HN 0.671 nan 8.180 nan 0.000 0.606 348 E N 0.358 120.696 120.200 0.230 0.000 2.358 348 E HA -0.086 4.261 4.350 -0.005 0.000 0.195 348 E C 0.526 177.186 176.600 0.099 0.000 1.010 348 E CA 0.823 57.316 56.400 0.154 0.000 0.856 348 E CB -0.611 29.157 29.700 0.114 0.000 0.795 348 E HN 0.439 nan 8.360 nan 0.000 0.504 349 N N 0.293 119.042 118.700 0.082 0.000 2.475 349 N HA 0.091 4.828 4.740 -0.005 0.000 0.272 349 N C 0.944 176.479 175.510 0.042 0.000 1.482 349 N CA -0.238 52.836 53.050 0.039 0.000 0.863 349 N CB -0.679 37.810 38.487 0.003 0.000 1.400 349 N HN 0.002 nan 8.380 nan 0.000 0.489 350 L N 0.462 121.749 121.223 0.107 0.000 2.081 350 L HA -0.241 4.096 4.340 -0.005 0.000 0.212 350 L C 2.350 179.381 176.870 0.269 0.000 1.080 350 L CA 2.210 57.150 54.840 0.167 0.000 0.754 350 L CB -0.394 41.786 42.059 0.201 0.000 0.893 350 L HN 0.542 nan 8.230 nan 0.000 0.433 351 H N -1.983 117.095 119.070 0.014 0.000 2.555 351 H HA -0.044 4.509 4.556 -0.005 0.000 0.269 351 H C 1.864 176.972 175.328 -0.366 0.000 0.988 351 H CA 0.683 56.557 56.048 -0.290 0.000 1.178 351 H CB 0.076 29.504 29.762 -0.557 0.000 1.373 351 H HN 0.372 nan 8.280 nan 0.000 0.588 352 Q N 0.170 119.667 119.800 -0.505 0.000 2.281 352 Q HA 0.146 4.483 4.340 -0.005 0.000 0.215 352 Q C -0.035 175.925 176.000 -0.066 0.000 0.867 352 Q CA -0.218 55.361 55.803 -0.374 0.000 0.940 352 Q CB 0.809 29.307 28.738 -0.400 0.000 1.111 352 Q HN 0.604 nan 8.270 nan 0.000 0.513 353 Q N 0.599 120.447 119.800 0.081 0.000 2.340 353 Q HA 0.121 4.458 4.340 -0.005 0.000 0.249 353 Q C -0.072 176.028 176.000 0.166 0.000 0.957 353 Q CA 0.142 56.023 55.803 0.129 0.000 0.882 353 Q CB 0.950 29.811 28.738 0.206 0.000 1.235 353 Q HN -0.077 nan 8.270 nan 0.000 0.439 354 T N 2.506 117.054 114.554 -0.011 0.000 2.737 354 T HA 0.294 4.641 4.350 -0.005 0.000 0.296 354 T C -2.315 172.154 174.700 -0.385 0.000 0.922 354 T CA -1.773 60.262 62.100 -0.109 0.000 1.079 354 T CB 0.308 69.115 68.868 -0.102 0.000 0.892 354 T HN 0.240 nan 8.240 nan 0.000 0.514 355 P HA 0.236 nan 4.420 nan 0.000 0.268 355 P C -2.311 174.564 177.300 -0.708 0.000 1.205 355 P CA -1.086 61.388 63.100 -1.042 0.000 0.771 355 P CB -0.182 31.111 31.700 -0.678 0.000 0.858 356 P HA 0.098 nan 4.420 nan 0.000 0.271 356 P C -0.453 176.675 177.300 -0.287 0.000 1.218 356 P CA -0.045 62.794 63.100 -0.435 0.000 0.780 356 P CB 0.747 32.209 31.700 -0.396 0.000 0.901 357 K N 1.890 122.163 120.400 -0.210 0.000 2.368 357 K HA 0.188 4.505 4.320 -0.005 0.000 0.282 357 K C 0.177 176.674 176.600 -0.172 0.000 1.035 357 K CA -0.314 55.875 56.287 -0.163 0.000 0.973 357 K CB 0.180 32.607 32.500 -0.121 0.000 0.957 357 K HN 0.455 nan 8.250 nan 0.000 0.474 358 L N 4.389 125.498 121.223 -0.190 0.000 2.401 358 L HA 0.096 4.433 4.340 -0.005 0.000 0.283 358 L C 0.051 176.828 176.870 -0.154 0.000 1.151 358 L CA 0.063 54.745 54.840 -0.264 0.000 0.942 358 L CB -0.156 41.685 42.059 -0.362 0.000 1.283 358 L HN 0.694 nan 8.230 nan 0.000 0.442 359 T N 0.000 114.474 114.554 -0.133 0.000 3.816 359 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 359 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 359 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658