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 1aj7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IPANGNTKYD PKFQGKATIT ADTSSNTAYL QLSSLTSEDT AVYYcASYYG DATA SEQUENCE IYWGQGTTLT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 2 V N 0.303 120.198 119.914 -0.032 0.000 2.924 2 V HA 0.461 nan 4.120 nan 0.000 0.300 2 V C -2.666 173.319 176.094 -0.181 0.000 1.227 2 V CA 0.002 62.238 62.300 -0.107 0.000 0.954 2 V CB 2.535 34.251 31.823 -0.178 0.000 1.055 2 V HN 0.412 8.591 8.190 -0.018 0.000 0.429 3 Q N 5.425 125.152 119.800 -0.122 0.000 2.756 3 Q HA 0.359 nan 4.340 nan 0.000 0.295 3 Q C -2.748 173.259 176.000 0.011 0.000 0.903 3 Q CA -0.668 55.099 55.803 -0.060 0.000 0.768 3 Q CB 4.664 33.400 28.738 -0.003 0.000 1.472 3 Q HN 0.275 8.501 8.270 -0.074 0.000 0.416 4 L N 1.491 122.749 121.223 0.059 0.000 2.298 4 L HA 0.516 nan 4.340 nan 0.000 0.284 4 L C -1.868 175.015 176.870 0.023 0.000 1.013 4 L CA -0.845 54.021 54.840 0.043 0.000 0.824 4 L CB 1.001 43.108 42.059 0.079 0.000 1.221 4 L HN 0.544 8.825 8.230 0.085 0.000 0.418 5 Q N 3.945 123.737 119.800 -0.014 0.000 2.340 5 Q HA 0.271 nan 4.340 nan 0.000 0.259 5 Q C -1.628 174.368 176.000 -0.007 0.000 0.964 5 Q CA -1.832 53.968 55.803 -0.004 0.000 0.900 5 Q CB 2.490 31.218 28.738 -0.016 0.000 1.228 5 Q HN 0.621 8.865 8.270 -0.043 0.000 0.449 6 Q N 5.708 125.519 119.800 0.019 0.000 2.205 6 Q HA 0.376 nan 4.340 nan 0.000 0.249 6 Q C -0.506 175.518 176.000 0.040 0.000 0.948 6 Q CA -1.427 54.402 55.803 0.043 0.000 0.895 6 Q CB 2.706 31.486 28.738 0.071 0.000 1.249 6 Q HN 0.010 8.593 8.270 0.031 -0.294 0.458 7 S N 2.118 117.853 115.700 0.059 0.000 2.580 7 S HA -0.004 nan 4.470 nan 0.000 0.266 7 S C -0.152 174.460 174.600 0.021 0.000 1.354 7 S CA 0.495 58.717 58.200 0.037 0.000 1.008 7 S CB 0.928 64.156 63.200 0.047 0.000 0.898 7 S HN 0.136 8.504 8.310 0.097 0.000 0.555 8 G N -0.865 107.935 108.800 -0.001 0.000 2.636 8 G HA2 0.046 nan 3.960 nan 0.000 0.246 8 G HA3 0.046 nan 3.960 nan 0.000 0.246 8 G C -1.099 173.783 174.900 -0.030 0.000 1.216 8 G CA -1.067 44.020 45.100 -0.022 0.000 0.854 8 G HN -0.084 8.205 8.290 -0.001 0.000 0.572 9 A N 0.884 123.673 122.820 -0.052 0.000 2.425 9 A HA 0.115 nan 4.320 nan 0.000 0.242 9 A C -1.205 176.331 177.584 -0.079 0.000 1.077 9 A CA 0.005 52.006 52.037 -0.059 0.000 0.781 9 A CB 0.420 19.370 19.000 -0.082 0.000 1.020 9 A HN 0.007 8.120 8.150 -0.062 0.000 0.494 10 E N -0.653 119.511 120.200 -0.060 0.000 2.423 10 E HA 0.262 nan 4.350 nan 0.000 0.280 10 E C -2.375 174.204 176.600 -0.035 0.000 1.030 10 E CA -1.245 55.121 56.400 -0.057 0.000 0.812 10 E CB 3.128 32.804 29.700 -0.041 0.000 1.313 10 E HN 0.196 8.533 8.360 -0.040 0.000 0.456 11 L N 1.089 122.301 121.223 -0.019 0.000 2.322 11 L HA 0.777 nan 4.340 nan 0.000 0.281 11 L C -1.360 175.525 176.870 0.025 0.000 1.014 11 L CA -1.011 53.837 54.840 0.013 0.000 0.815 11 L CB 1.565 43.651 42.059 0.046 0.000 1.247 11 L HN 0.113 8.331 8.230 -0.020 0.000 0.421 12 V N 4.420 124.353 119.914 0.032 0.000 2.925 12 V HA 0.384 nan 4.120 nan 0.000 0.311 12 V C -1.300 174.818 176.094 0.040 0.000 1.104 12 V CA -1.759 60.556 62.300 0.025 0.000 0.954 12 V CB 3.692 35.517 31.823 0.002 0.000 1.022 12 V HN 0.670 8.883 8.190 0.039 0.000 0.427 13 K N 3.733 124.154 120.400 0.034 0.000 2.295 13 K HA 0.382 nan 4.320 nan 0.000 0.270 13 K C -1.892 174.725 176.600 0.029 0.000 1.011 13 K CA -1.393 54.916 56.287 0.038 0.000 0.953 13 K CB 0.091 32.608 32.500 0.029 0.000 0.956 13 K HN 0.264 8.529 8.250 0.025 0.000 0.477 14 P HA -0.250 nan 4.420 nan 0.000 0.268 14 P C -0.362 176.947 177.300 0.015 0.000 1.205 14 P CA 0.872 63.988 63.100 0.027 0.000 0.771 14 P CB -0.092 31.626 31.700 0.031 0.000 0.858 15 G N 3.031 111.835 108.800 0.008 0.000 2.268 15 G HA2 -0.446 nan 3.960 nan 0.000 0.240 15 G HA3 -0.446 nan 3.960 nan 0.000 0.240 15 G C -0.672 174.224 174.900 -0.007 0.000 1.010 15 G CA -0.059 45.041 45.100 -0.000 0.000 0.618 15 G HN 0.731 8.898 8.290 0.010 0.129 0.516 16 A N 0.447 123.264 122.820 -0.006 0.000 2.250 16 A HA 0.240 nan 4.320 nan 0.000 0.283 16 A C -1.809 175.759 177.584 -0.026 0.000 1.206 16 A CA -0.728 51.300 52.037 -0.015 0.000 0.840 16 A CB 1.246 20.240 19.000 -0.011 0.000 1.220 16 A HN -0.436 7.625 8.150 0.001 0.089 0.505 17 S N -2.864 112.813 115.700 -0.037 0.000 2.600 17 S HA 0.926 nan 4.470 nan 0.000 0.300 17 S C -1.667 172.894 174.600 -0.065 0.000 1.087 17 S CA -0.948 57.219 58.200 -0.055 0.000 0.965 17 S CB 2.570 65.734 63.200 -0.060 0.000 1.089 17 S HN -0.128 8.162 8.310 -0.034 0.000 0.496 18 V N 1.019 120.877 119.914 -0.092 0.000 3.087 18 V HA 0.419 nan 4.120 nan 0.000 0.306 18 V C -2.983 173.029 176.094 -0.138 0.000 1.187 18 V CA -1.367 60.873 62.300 -0.102 0.000 0.999 18 V CB 4.118 35.880 31.823 -0.103 0.000 1.049 18 V HN 0.717 8.843 8.190 -0.107 0.000 0.431 19 K N 5.620 125.952 120.400 -0.114 0.000 2.502 19 K HA 0.619 nan 4.320 nan 0.000 0.254 19 K C -1.134 175.426 176.600 -0.068 0.000 0.947 19 K CA -0.744 55.475 56.287 -0.113 0.000 0.834 19 K CB 1.668 34.120 32.500 -0.081 0.000 1.112 19 K HN 0.190 8.389 8.250 -0.085 0.000 0.427 20 L N 6.385 127.513 121.223 -0.158 0.000 2.379 20 L HA 0.495 nan 4.340 nan 0.000 0.269 20 L C -1.238 175.656 176.870 0.041 0.000 1.084 20 L CA -1.199 53.587 54.840 -0.090 0.000 0.802 20 L CB 2.085 44.016 42.059 -0.215 0.000 1.175 20 L HN 0.650 8.703 8.230 -0.295 0.000 0.448 21 S N 0.284 116.069 115.700 0.142 0.000 2.599 21 S HA 0.760 nan 4.470 nan 0.000 0.294 21 S C -1.836 172.856 174.600 0.153 0.000 1.094 21 S CA -1.712 56.519 58.200 0.052 0.000 0.931 21 S CB 2.862 65.999 63.200 -0.106 0.000 1.093 21 S HN 0.452 8.839 8.310 0.128 0.000 0.488 22 c N 1.982 120.585 118.600 0.005 0.000 2.679 22 c HA 0.502 nan 4.570 nan 0.000 0.354 22 c C -1.431 172.569 174.090 -0.149 0.000 1.067 22 c CA -0.568 55.719 56.329 -0.070 0.000 1.317 22 c CB 0.876 43.248 42.510 -0.230 0.000 1.843 22 c HN 0.461 8.598 8.230 -0.155 0.000 0.459 23 T N 10.310 124.786 114.554 -0.130 0.000 2.795 23 T HA 0.567 nan 4.350 nan 0.000 0.282 23 T C -1.679 172.921 174.700 -0.166 0.000 0.980 23 T CA -0.457 61.551 62.100 -0.153 0.000 1.012 23 T CB 1.625 70.422 68.868 -0.118 0.000 0.936 23 T HN 0.901 9.086 8.240 -0.091 0.000 0.457 24 A N 5.688 128.351 122.820 -0.261 0.000 2.301 24 A HA 0.845 nan 4.320 nan 0.000 0.312 24 A C -1.543 175.815 177.584 -0.378 0.000 1.182 24 A CA -1.964 49.829 52.037 -0.407 0.000 0.826 24 A CB 1.243 19.699 19.000 -0.907 0.000 1.134 24 A HN 0.178 8.164 8.150 -0.272 0.000 0.501 25 S N 1.868 117.403 115.700 -0.276 0.000 2.500 25 S HA 0.346 nan 4.470 nan 0.000 0.301 25 S C 0.434 174.952 174.600 -0.137 0.000 1.092 25 S CA -1.449 56.642 58.200 -0.181 0.000 1.030 25 S CB 2.091 65.231 63.200 -0.100 0.000 1.031 25 S HN 0.523 8.710 8.310 -0.206 0.000 0.483 26 G N 4.420 113.163 108.800 -0.096 0.000 4.391 26 G HA2 -0.392 nan 3.960 nan 0.000 0.210 26 G HA3 -0.392 nan 3.960 nan 0.000 0.210 26 G C -0.958 173.968 174.900 0.043 0.000 1.547 26 G CA 0.357 45.454 45.100 -0.004 0.000 1.103 26 G HN 0.419 8.644 8.290 -0.109 0.000 0.637 27 F N 3.030 122.924 119.950 -0.093 0.000 2.377 27 F HA 0.463 nan 4.527 nan 0.000 0.335 27 F C -1.469 174.309 175.800 -0.037 0.000 1.099 27 F CA -1.702 56.273 58.000 -0.041 0.000 1.072 27 F CB 1.309 40.309 39.000 -0.001 0.000 1.417 27 F HN -0.317 8.081 8.300 0.240 0.046 0.495 28 N N -2.499 116.149 118.700 -0.087 0.000 3.526 28 N HA 0.113 nan 4.740 nan 0.000 0.328 28 N C -0.597 174.929 175.510 0.027 0.000 1.601 28 N CA -0.615 52.314 53.050 -0.203 0.000 0.834 28 N CB 0.927 39.338 38.487 -0.126 0.000 1.983 28 N HN -0.114 8.435 8.380 0.282 0.000 0.579 29 I N 1.142 121.708 120.570 -0.007 0.000 2.227 29 I HA -0.582 nan 4.170 nan 0.000 0.250 29 I C 1.353 177.504 176.117 0.056 0.000 1.087 29 I CA 3.345 64.666 61.300 0.035 0.000 1.352 29 I CB 0.152 38.158 38.000 0.010 0.000 1.043 29 I HN 0.238 8.514 8.210 -0.054 -0.099 0.425 30 K N -1.404 119.027 120.400 0.051 0.000 2.107 30 K HA -0.504 nan 4.320 nan 0.000 0.211 30 K C 2.241 178.831 176.600 -0.018 0.000 1.049 30 K CA 2.929 59.228 56.287 0.020 0.000 0.927 30 K CB -0.810 31.710 32.500 0.033 0.000 0.714 30 K HN -0.066 8.512 8.250 0.047 -0.300 0.452 31 D N -3.305 117.132 120.400 0.062 0.000 2.149 31 D HA -0.184 nan 4.640 nan 0.000 0.201 31 D C 0.073 176.273 176.300 -0.167 0.000 0.972 31 D CA 1.190 55.164 54.000 -0.044 0.000 0.835 31 D CB 0.530 41.395 40.800 0.107 0.000 0.966 31 D HN -0.470 7.986 8.370 0.189 0.028 0.476 32 T N -0.227 114.337 114.554 0.017 0.000 0.541 32 T HA -0.387 nan 4.350 nan 0.000 0.774 32 T C -1.917 172.939 174.700 0.259 0.000 0.992 32 T CA 0.722 62.867 62.100 0.076 0.000 4.077 32 T CB -0.357 68.472 68.868 -0.066 0.000 2.303 32 T HN -0.213 7.989 8.240 0.097 0.097 0.398 33 Y N -4.489 115.827 120.300 0.026 0.000 2.709 33 Y HA -0.475 nan 4.550 nan 0.000 0.055 33 Y C -1.262 174.598 175.900 -0.067 0.000 1.885 33 Y CA -0.068 58.016 58.100 -0.027 0.000 1.256 33 Y CB -0.843 37.682 38.460 0.108 0.000 1.910 33 Y HN 0.237 8.797 8.280 0.466 0.000 0.286 34 M N 4.103 123.660 119.600 -0.072 0.000 2.181 34 M HA 0.341 nan 4.480 nan 0.000 0.323 34 M C -1.819 174.318 176.300 -0.271 0.000 1.004 34 M CA -1.036 54.201 55.300 -0.105 0.000 0.941 34 M CB 3.149 35.707 32.600 -0.070 0.000 1.579 34 M HN 0.397 8.609 8.290 -0.129 0.000 0.427 35 H N 5.587 124.558 119.070 -0.165 0.000 2.533 35 H HA 0.637 nan 4.556 nan 0.000 0.343 35 H C -1.292 173.825 175.328 -0.353 0.000 1.160 35 H CA -0.955 55.014 56.048 -0.131 0.000 1.218 35 H CB 3.139 32.938 29.762 0.061 0.000 1.566 35 H HN 1.059 9.218 8.280 -0.019 0.109 0.522 36 W N -0.857 120.396 121.300 -0.078 0.000 2.656 36 W HA 0.338 nan 4.660 nan 0.000 0.327 36 W C -1.640 174.842 176.519 -0.062 0.000 1.041 36 W CA -0.737 56.569 57.345 -0.064 0.000 1.229 36 W CB 2.104 31.491 29.460 -0.121 0.000 1.397 36 W HN 0.501 8.681 8.180 0.001 0.000 0.479 37 V N 3.234 123.354 119.914 0.343 0.000 2.735 37 V HA 0.724 nan 4.120 nan 0.000 0.310 37 V C -2.126 174.158 176.094 0.317 0.000 1.061 37 V CA -2.083 60.412 62.300 0.326 0.000 0.913 37 V CB 3.665 35.766 31.823 0.463 0.000 1.005 37 V HN 1.147 9.494 8.190 0.433 0.103 0.428 38 K N 3.989 124.486 120.400 0.162 0.000 2.207 38 K HA 0.806 nan 4.320 nan 0.000 0.255 38 K C -2.670 173.953 176.600 0.038 0.000 0.941 38 K CA -1.734 54.520 56.287 -0.055 0.000 0.825 38 K CB 3.408 35.884 32.500 -0.040 0.000 1.119 38 K HN 0.902 9.140 8.250 0.166 0.112 0.430 39 Q N 4.643 124.416 119.800 -0.045 0.000 2.284 39 Q HA 0.546 nan 4.340 nan 0.000 0.269 39 Q C -2.446 173.551 176.000 -0.004 0.000 1.026 39 Q CA -0.498 55.336 55.803 0.051 0.000 0.831 39 Q CB 4.252 33.099 28.738 0.183 0.000 1.322 39 Q HN 0.544 8.670 8.270 -0.240 0.000 0.419 40 R N 3.815 124.330 120.500 0.025 0.000 2.837 40 R HA 0.658 nan 4.340 nan 0.000 0.271 40 R C -2.854 173.467 176.300 0.036 0.000 0.993 40 R CA -3.113 53.000 56.100 0.022 0.000 0.931 40 R CB 2.221 32.538 30.300 0.028 0.000 1.206 40 R HN 0.260 8.557 8.270 0.045 0.000 0.474 41 P HA -0.136 nan 4.420 nan 0.000 0.265 41 P C -0.297 177.023 177.300 0.035 0.000 1.193 41 P CA 1.386 64.507 63.100 0.035 0.000 0.765 41 P CB 0.032 31.755 31.700 0.038 0.000 0.823 42 E N -2.036 118.182 120.200 0.030 0.000 3.916 42 E HA -0.360 3.991 4.350 0.001 0.000 0.331 42 E C -1.220 175.398 176.600 0.031 0.000 0.729 42 E CA 0.763 57.180 56.400 0.028 0.000 1.222 42 E CB -0.391 29.327 29.700 0.029 0.000 1.633 42 E HN 0.558 nan 8.360 nan 0.000 0.437 43 Q N -0.997 118.825 119.800 0.036 0.000 2.353 43 Q HA 0.276 nan 4.340 nan 0.000 0.268 43 Q C 0.096 176.123 176.000 0.045 0.000 1.045 43 Q CA -0.939 54.890 55.803 0.045 0.000 0.811 43 Q CB 1.616 30.387 28.738 0.055 0.000 1.305 43 Q HN -0.400 7.813 8.270 0.036 0.078 0.447 44 G N 1.800 110.627 108.800 0.045 0.000 2.467 44 G HA2 -0.028 nan 3.960 nan 0.000 0.243 44 G HA3 -0.028 nan 3.960 nan 0.000 0.243 44 G C -1.568 173.367 174.900 0.059 0.000 1.521 44 G CA -0.642 44.480 45.100 0.037 0.000 1.055 44 G HN 0.226 8.544 8.290 0.047 0.000 0.553 45 L N -1.410 119.850 121.223 0.062 0.000 2.307 45 L HA 0.271 nan 4.340 nan 0.000 0.282 45 L C -1.008 175.961 176.870 0.165 0.000 1.051 45 L CA -0.522 54.383 54.840 0.108 0.000 0.804 45 L CB 0.896 43.002 42.059 0.078 0.000 1.197 45 L HN -0.237 8.019 8.230 0.044 0.000 0.431 46 E N 3.800 124.128 120.200 0.212 0.000 2.191 46 E HA 0.292 nan 4.350 nan 0.000 0.263 46 E C -1.919 174.870 176.600 0.316 0.000 0.881 46 E CA -2.047 54.516 56.400 0.272 0.000 0.757 46 E CB 3.760 33.633 29.700 0.289 0.000 1.147 46 E HN 0.495 8.976 8.360 0.202 0.000 0.414 47 W N 7.402 128.790 121.300 0.146 0.000 2.266 47 W HA 0.028 nan 4.660 nan 0.000 0.317 47 W C -1.215 175.323 176.519 0.032 0.000 1.310 47 W CA 1.327 58.739 57.345 0.113 0.000 1.207 47 W CB 0.671 30.205 29.460 0.122 0.000 1.199 47 W HN 0.620 9.090 8.180 0.484 0.000 0.544 48 I N 4.276 124.527 120.570 -0.533 0.000 2.729 48 I HA 0.063 nan 4.170 nan 0.000 0.256 48 I C -0.686 174.887 176.117 -0.907 0.000 1.115 48 I CA 1.384 62.172 61.300 -0.853 0.000 1.446 48 I CB 1.539 39.075 38.000 -0.773 0.000 1.176 48 I HN 0.393 8.303 8.210 -0.501 0.000 0.446 49 G N -4.816 103.092 108.800 -1.487 0.000 2.317 49 G HA2 0.276 nan 3.960 nan 0.000 0.293 49 G HA3 0.276 nan 3.960 nan 0.000 0.293 49 G C -3.330 170.995 174.900 -0.959 0.000 1.287 49 G CA 0.551 44.658 45.100 -1.655 0.000 0.850 49 G HN -0.794 6.696 8.290 -1.332 0.000 0.515 50 R N -3.509 116.656 120.500 -0.559 0.000 2.764 50 R HA 1.073 nan 4.340 nan 0.000 0.270 50 R C -2.581 173.486 176.300 -0.388 0.000 1.014 50 R CA -1.906 53.978 56.100 -0.360 0.000 0.904 50 R CB 3.610 33.675 30.300 -0.390 0.000 1.236 50 R HN 0.640 8.523 8.270 -0.646 0.000 0.466 51 I N -2.020 118.358 120.570 -0.319 0.000 4.300 51 I HA 0.850 nan 4.170 nan 0.000 0.225 51 I C -2.425 173.569 176.117 -0.206 0.000 0.969 51 I CA -2.444 58.715 61.300 -0.235 0.000 1.550 51 I CB 2.356 40.300 38.000 -0.093 0.000 1.257 51 I HN 0.311 8.337 8.210 -0.306 0.000 0.395 52 P HA 0.243 nan 4.420 nan 0.000 0.524 52 P C 0.935 178.257 177.300 0.037 0.000 1.093 52 P CA 1.518 64.643 63.100 0.042 0.000 2.373 52 P CB 1.221 32.949 31.700 0.047 0.000 1.201 53 A N 0.833 123.680 122.820 0.044 0.000 1.969 53 A HA -0.158 nan 4.320 nan 0.000 0.218 53 A C 0.150 177.750 177.584 0.026 0.000 1.169 53 A CA 2.448 54.503 52.037 0.031 0.000 0.635 53 A CB -0.600 18.419 19.000 0.030 0.000 0.810 53 A HN 0.600 8.789 8.150 0.065 0.000 0.445 54 N N -5.845 112.873 118.700 0.029 0.000 2.118 54 N HA 0.025 nan 4.740 nan 0.000 0.226 54 N C 0.277 175.797 175.510 0.016 0.000 1.305 54 N CA -0.911 52.153 53.050 0.022 0.000 0.890 54 N CB 1.125 39.627 38.487 0.025 0.000 1.118 54 N HN -0.671 7.848 8.380 0.035 -0.117 0.511 55 G N -1.026 107.782 108.800 0.013 0.000 2.162 55 G HA2 -0.398 nan 3.960 nan 0.000 0.260 55 G HA3 -0.398 nan 3.960 nan 0.000 0.260 55 G C 0.137 175.031 174.900 -0.011 0.000 0.976 55 G CA 0.503 45.607 45.100 0.007 0.000 0.655 55 G HN -0.104 8.197 8.290 0.017 0.000 0.533 56 N N 0.902 119.589 118.700 -0.022 0.000 2.454 56 N HA -0.082 nan 4.740 nan 0.000 0.254 56 N C -1.801 173.643 175.510 -0.111 0.000 1.228 56 N CA 1.139 54.163 53.050 -0.043 0.000 0.900 56 N CB 1.649 40.116 38.487 -0.033 0.000 1.089 56 N HN -0.365 8.272 8.380 -0.010 -0.263 0.449 57 T N 1.815 116.299 114.554 -0.117 0.000 2.893 57 T HA 0.402 nan 4.350 nan 0.000 0.293 57 T C -1.611 172.933 174.700 -0.261 0.000 1.027 57 T CA -1.450 60.496 62.100 -0.257 0.000 0.988 57 T CB 1.614 70.328 68.868 -0.258 0.000 1.043 57 T HN -0.032 8.173 8.240 -0.058 0.000 0.461 58 K N 5.238 125.404 120.400 -0.390 0.000 2.443 58 K HA 0.489 nan 4.320 nan 0.000 0.252 58 K C -2.004 174.403 176.600 -0.322 0.000 0.933 58 K CA -1.991 54.213 56.287 -0.138 0.000 0.792 58 K CB 4.072 36.631 32.500 0.098 0.000 1.185 58 K HN 0.302 8.241 8.250 -0.519 0.000 0.425 59 Y N -0.365 119.995 120.300 0.099 0.000 2.562 59 Y HA 0.356 nan 4.550 nan 0.000 0.343 59 Y C -0.787 175.260 175.900 0.246 0.000 1.025 59 Y CA -1.344 56.754 58.100 -0.003 0.000 1.082 59 Y CB 3.251 41.722 38.460 0.018 0.000 1.264 59 Y HN -0.037 8.411 8.280 0.279 0.000 0.478 60 D N 1.704 122.358 120.400 0.423 0.000 2.348 60 D HA 0.302 nan 4.640 nan 0.000 0.253 60 D C -0.753 175.800 176.300 0.422 0.000 1.161 60 D CA -2.011 52.332 54.000 0.571 0.000 0.876 60 D CB 1.500 42.689 40.800 0.648 0.000 1.160 60 D HN 0.308 8.683 8.370 0.177 0.101 0.459 61 P HA -0.277 nan 4.420 nan 0.000 0.218 61 P C 1.101 178.477 177.300 0.127 0.000 1.150 61 P CA 2.328 65.544 63.100 0.194 0.000 0.841 61 P CB 0.211 32.001 31.700 0.150 0.000 0.784 62 K N -2.557 117.917 120.400 0.123 0.000 2.283 62 K HA -0.196 nan 4.320 nan 0.000 0.202 62 K C 1.879 178.345 176.600 -0.223 0.000 1.048 62 K CA 2.456 58.702 56.287 -0.068 0.000 0.948 62 K CB -0.121 32.296 32.500 -0.137 0.000 0.742 62 K HN -0.617 7.930 8.250 0.207 -0.173 0.458 63 F N -3.588 116.388 119.950 0.044 0.000 2.695 63 F HA 0.186 nan 4.527 nan 0.000 0.303 63 F C 0.484 176.199 175.800 -0.142 0.000 1.091 63 F CA -0.146 57.844 58.000 -0.016 0.000 1.300 63 F CB 0.441 39.457 39.000 0.027 0.000 1.071 63 F HN -0.015 8.357 8.300 0.362 0.146 0.578 64 Q N 1.563 121.369 119.800 0.009 0.000 2.248 64 Q HA -0.252 nan 4.340 nan 0.000 0.208 64 Q C 1.093 176.976 176.000 -0.194 0.000 0.984 64 Q CA 2.647 58.367 55.803 -0.139 0.000 0.875 64 Q CB -0.639 28.083 28.738 -0.028 0.000 0.910 64 Q HN -0.444 7.686 8.270 0.066 0.180 0.433 65 G N -3.555 105.171 108.800 -0.123 0.000 4.100 65 G HA2 0.115 nan 3.960 nan 0.000 0.294 65 G HA3 0.115 nan 3.960 nan 0.000 0.294 65 G C -1.523 173.323 174.900 -0.091 0.000 1.040 65 G CA -0.442 44.591 45.100 -0.112 0.000 0.829 65 G HN -0.133 8.061 8.290 -0.090 0.042 0.505 66 K N -0.672 119.682 120.400 -0.077 0.000 2.556 66 K HA 0.184 nan 4.320 nan 0.000 0.201 66 K C -2.083 174.512 176.600 -0.008 0.000 1.423 66 K CA -0.164 56.112 56.287 -0.018 0.000 1.010 66 K CB 2.897 35.414 32.500 0.028 0.000 1.409 66 K HN -0.122 7.916 8.250 -0.099 0.153 0.538 67 A N -2.133 120.673 122.820 -0.025 0.000 2.350 67 A HA 0.741 nan 4.320 nan 0.000 0.324 67 A C -0.946 176.539 177.584 -0.165 0.000 1.118 67 A CA -1.302 50.693 52.037 -0.070 0.000 0.783 67 A CB 1.973 20.973 19.000 -0.000 0.000 1.236 67 A HN -0.478 7.641 8.150 -0.052 0.000 0.457 68 T N 4.511 119.009 114.554 -0.093 0.000 2.881 68 T HA 0.375 nan 4.350 nan 0.000 0.291 68 T C -1.191 173.522 174.700 0.022 0.000 0.990 68 T CA -0.167 61.930 62.100 -0.005 0.000 0.976 68 T CB 1.397 70.233 68.868 -0.053 0.000 0.970 68 T HN 0.483 8.646 8.240 -0.128 0.000 0.438 69 I N 8.155 128.817 120.570 0.154 0.000 2.359 69 I HA 0.670 nan 4.170 nan 0.000 0.294 69 I C -0.735 175.425 176.117 0.072 0.000 0.987 69 I CA -0.905 60.416 61.300 0.035 0.000 1.225 69 I CB 1.293 39.295 38.000 0.004 0.000 1.366 69 I HN 0.606 9.045 8.210 0.382 0.000 0.466 70 T N 3.375 117.994 114.554 0.109 0.000 2.887 70 T HA 0.494 nan 4.350 nan 0.000 0.292 70 T C -2.301 172.523 174.700 0.208 0.000 1.087 70 T CA -2.170 60.007 62.100 0.129 0.000 1.009 70 T CB 3.567 72.491 68.868 0.092 0.000 1.203 70 T HN 0.346 8.668 8.240 0.137 0.000 0.518 71 A N -1.141 121.781 122.820 0.171 0.000 2.572 71 A HA 0.684 nan 4.320 nan 0.000 0.295 71 A C -1.909 175.761 177.584 0.143 0.000 1.072 71 A CA -0.317 51.816 52.037 0.161 0.000 0.691 71 A CB 3.108 22.160 19.000 0.087 0.000 1.291 71 A HN 0.204 8.427 8.150 0.123 0.000 0.404 72 D N 2.417 122.899 120.400 0.138 0.000 2.421 72 D HA 0.267 nan 4.640 nan 0.000 0.254 72 D C 0.829 177.156 176.300 0.044 0.000 1.238 72 D CA -0.398 53.665 54.000 0.105 0.000 0.919 72 D CB 2.658 43.560 40.800 0.170 0.000 1.152 72 D HN 0.440 8.880 8.370 0.116 0.000 0.552 73 T N 2.441 117.009 114.554 0.023 0.000 2.788 73 T HA -0.166 nan 4.350 nan 0.000 0.268 73 T C 1.599 176.291 174.700 -0.014 0.000 1.044 73 T CA 2.683 64.781 62.100 -0.003 0.000 1.139 73 T CB -0.339 68.529 68.868 0.001 0.000 0.867 73 T HN 0.530 8.788 8.240 0.030 0.000 0.454 74 S N 2.890 118.591 115.700 0.001 0.000 2.359 74 S HA -0.195 nan 4.470 nan 0.000 0.223 74 S C 1.124 175.717 174.600 -0.012 0.000 1.039 74 S CA 2.302 60.499 58.200 -0.004 0.000 1.042 74 S CB 0.073 63.277 63.200 0.006 0.000 0.915 74 S HN 0.171 8.488 8.310 0.011 0.000 0.439 75 S N -1.906 113.794 115.700 0.000 0.000 2.575 75 S HA 0.074 nan 4.470 nan 0.000 0.215 75 S C -0.306 174.265 174.600 -0.050 0.000 0.966 75 S CA -0.056 58.139 58.200 -0.009 0.000 0.911 75 S CB 0.561 63.780 63.200 0.031 0.000 0.780 75 S HN -0.378 8.249 8.310 0.020 -0.306 0.514 76 N N 0.369 119.031 118.700 -0.064 0.000 2.740 76 N HA -0.248 nan 4.740 nan 0.000 0.248 76 N C -1.769 173.652 175.510 -0.148 0.000 1.062 76 N CA 0.995 53.970 53.050 -0.124 0.000 0.704 76 N CB -0.462 37.918 38.487 -0.178 0.000 0.968 76 N HN -0.661 7.492 8.380 -0.040 0.203 0.547 77 T N -1.929 112.555 114.554 -0.117 0.000 2.876 77 T HA 0.663 nan 4.350 nan 0.000 0.289 77 T C -2.405 172.150 174.700 -0.241 0.000 1.014 77 T CA -0.847 61.118 62.100 -0.225 0.000 0.986 77 T CB 3.487 72.174 68.868 -0.302 0.000 1.021 77 T HN -0.462 7.745 8.240 -0.055 0.000 0.458 78 A N 3.546 126.200 122.820 -0.277 0.000 2.355 78 A HA 1.009 nan 4.320 nan 0.000 0.324 78 A C -2.537 174.974 177.584 -0.122 0.000 1.117 78 A CA -2.104 49.904 52.037 -0.049 0.000 0.785 78 A CB 3.022 22.086 19.000 0.107 0.000 1.254 78 A HN 0.536 8.520 8.150 -0.277 0.000 0.453 79 Y N -1.876 118.565 120.300 0.235 0.000 2.499 79 Y HA 0.627 nan 4.550 nan 0.000 0.347 79 Y C -1.791 173.936 175.900 -0.288 0.000 0.987 79 Y CA -1.686 56.439 58.100 0.042 0.000 1.044 79 Y CB 4.452 42.892 38.460 -0.034 0.000 1.245 79 Y HN 0.709 9.097 8.280 0.353 0.104 0.461 80 L N 1.881 122.755 121.223 -0.581 0.000 2.377 80 L HA 0.507 nan 4.340 nan 0.000 0.270 80 L C -2.385 174.174 176.870 -0.519 0.000 0.991 80 L CA -1.082 53.198 54.840 -0.934 0.000 0.851 80 L CB 2.855 43.751 42.059 -1.940 0.000 1.218 80 L HN 0.738 8.596 8.230 -0.446 0.105 0.420 81 Q N 7.554 127.164 119.800 -0.317 0.000 2.303 81 Q HA 0.682 nan 4.340 nan 0.000 0.257 81 Q C -1.823 174.050 176.000 -0.211 0.000 0.941 81 Q CA -1.405 54.264 55.803 -0.224 0.000 0.931 81 Q CB 2.427 31.076 28.738 -0.149 0.000 1.215 81 Q HN 0.872 8.979 8.270 -0.272 0.000 0.437 82 L N 7.284 128.384 121.223 -0.205 0.000 2.313 82 L HA 0.661 nan 4.340 nan 0.000 0.283 82 L C -1.573 175.238 176.870 -0.099 0.000 1.013 82 L CA -1.346 53.405 54.840 -0.148 0.000 0.816 82 L CB 1.798 43.745 42.059 -0.187 0.000 1.236 82 L HN 0.824 8.924 8.230 -0.215 0.000 0.419 83 S N 1.443 117.102 115.700 -0.068 0.000 2.718 83 S HA 0.531 nan 4.470 nan 0.000 0.300 83 S C 0.329 174.908 174.600 -0.035 0.000 1.117 83 S CA -1.749 56.419 58.200 -0.054 0.000 1.002 83 S CB 2.248 65.414 63.200 -0.057 0.000 1.092 83 S HN 0.281 8.555 8.310 -0.059 0.000 0.542 84 S N -0.826 114.856 115.700 -0.029 0.000 3.550 84 S HA -0.469 nan 4.470 nan 0.000 0.372 84 S C -0.078 174.518 174.600 -0.007 0.000 0.966 84 S CA 0.780 58.969 58.200 -0.018 0.000 1.229 84 S CB -1.406 61.781 63.200 -0.021 0.000 0.917 84 S HN 0.495 8.785 8.310 -0.033 0.000 0.496 85 L N -0.647 120.573 121.223 -0.005 0.000 2.559 85 L HA -0.096 nan 4.340 nan 0.000 0.282 85 L C -0.085 176.798 176.870 0.022 0.000 1.232 85 L CA 1.429 56.276 54.840 0.011 0.000 0.885 85 L CB -0.105 41.959 42.059 0.008 0.000 1.131 85 L HN -0.324 7.898 8.230 -0.013 0.000 0.498 86 T N -1.272 113.304 114.554 0.036 0.000 2.838 86 T HA 0.385 nan 4.350 nan 0.000 0.292 86 T C 0.559 175.293 174.700 0.055 0.000 1.113 86 T CA -1.222 60.901 62.100 0.038 0.000 1.008 86 T CB 2.705 71.589 68.868 0.027 0.000 1.259 86 T HN 0.358 8.916 8.240 0.047 -0.290 0.520 87 S N -0.588 115.144 115.700 0.054 0.000 2.419 87 S HA -0.304 nan 4.470 nan 0.000 0.235 87 S C 1.750 176.393 174.600 0.071 0.000 1.019 87 S CA 3.094 61.333 58.200 0.065 0.000 0.982 87 S CB -0.325 62.910 63.200 0.059 0.000 0.789 87 S HN 0.447 8.784 8.310 0.045 0.000 0.490 88 E N 0.834 121.072 120.200 0.063 0.000 2.478 88 E HA -0.132 nan 4.350 nan 0.000 0.198 88 E C 0.986 177.652 176.600 0.108 0.000 1.046 88 E CA 1.886 58.327 56.400 0.069 0.000 0.870 88 E CB -0.906 28.820 29.700 0.043 0.000 0.818 88 E HN -0.307 8.045 8.360 0.052 0.039 0.527 89 D N -1.643 118.835 120.400 0.129 0.000 2.339 89 D HA 0.155 nan 4.640 nan 0.000 0.217 89 D C -0.344 176.103 176.300 0.246 0.000 1.050 89 D CA 0.595 54.724 54.000 0.214 0.000 0.856 89 D CB 0.438 41.340 40.800 0.170 0.000 0.922 89 D HN -0.060 8.189 8.370 0.103 0.182 0.518 90 T N 4.320 118.967 114.554 0.155 0.000 2.751 90 T HA -0.047 nan 4.350 nan 0.000 0.290 90 T C -1.970 172.788 174.700 0.097 0.000 0.919 90 T CA 2.281 64.460 62.100 0.132 0.000 1.136 90 T CB -0.560 68.363 68.868 0.092 0.000 0.875 90 T HN -0.705 7.552 8.240 0.123 0.057 0.532 91 A N 5.702 128.577 122.820 0.091 0.000 2.438 91 A HA 0.621 nan 4.320 nan 0.000 0.301 91 A C -2.580 174.927 177.584 -0.129 0.000 1.101 91 A CA -0.026 51.960 52.037 -0.085 0.000 0.621 91 A CB 2.436 21.270 19.000 -0.277 0.000 1.350 91 A HN 0.017 8.287 8.150 0.201 0.000 0.496 92 V N -1.481 118.286 119.914 -0.245 0.000 2.435 92 V HA 0.665 nan 4.120 nan 0.000 0.290 92 V C -1.348 174.515 176.094 -0.386 0.000 1.030 92 V CA -1.103 61.067 62.300 -0.216 0.000 0.881 92 V CB 1.073 32.771 31.823 -0.208 0.000 0.983 92 V HN 0.037 8.088 8.190 -0.233 0.000 0.445 93 Y N 4.786 125.032 120.300 -0.091 0.000 2.352 93 Y HA 0.535 nan 4.550 nan 0.000 0.339 93 Y C -0.926 174.984 175.900 0.017 0.000 0.992 93 Y CA -2.183 55.964 58.100 0.080 0.000 1.100 93 Y CB 2.386 40.951 38.460 0.176 0.000 1.192 93 Y HN 0.708 8.952 8.280 0.125 0.111 0.458 94 Y N 1.478 122.003 120.300 0.374 0.000 2.468 94 Y HA 0.457 nan 4.550 nan 0.000 0.342 94 Y C -1.168 174.736 175.900 0.008 0.000 1.021 94 Y CA -1.305 56.951 58.100 0.259 0.000 1.079 94 Y CB 3.371 42.080 38.460 0.415 0.000 1.226 94 Y HN 0.916 9.412 8.280 0.546 0.112 0.460 95 c N -1.384 117.126 118.600 -0.150 0.000 2.435 95 c HA 0.999 nan 4.570 nan 0.000 0.333 95 c C -1.846 171.971 174.090 -0.455 0.000 1.202 95 c CA -4.213 51.690 56.329 -0.710 0.000 1.830 95 c CB 2.701 44.503 42.510 -1.179 0.000 2.326 95 c HN 0.339 8.817 8.230 0.027 -0.232 0.507 96 A N 1.226 123.714 122.820 -0.554 0.000 2.475 96 A HA 0.886 nan 4.320 nan 0.000 0.301 96 A C -2.196 175.235 177.584 -0.255 0.000 1.059 96 A CA -1.401 50.234 52.037 -0.669 0.000 0.710 96 A CB 2.695 20.819 19.000 -1.459 0.000 1.288 96 A HN 0.920 8.656 8.150 -0.522 0.100 0.408 97 S N 2.587 118.200 115.700 -0.144 0.000 2.646 97 S HA 0.658 nan 4.470 nan 0.000 0.273 97 S C -0.170 174.506 174.600 0.127 0.000 1.168 97 S CA -0.992 57.250 58.200 0.070 0.000 1.013 97 S CB 1.394 64.628 63.200 0.057 0.000 1.098 97 S HN 0.313 8.485 8.310 -0.231 0.000 0.544 98 Y N 1.433 121.759 120.300 0.043 0.000 2.610 98 Y HA -0.297 nan 4.550 nan 0.000 0.332 98 Y C 0.672 176.604 175.900 0.054 0.000 1.201 98 Y CA 2.197 60.330 58.100 0.054 0.000 1.465 98 Y CB 0.348 38.767 38.460 -0.068 0.000 1.283 98 Y HN -0.240 8.480 8.280 0.253 -0.288 0.563 99 Y N 5.176 125.030 120.300 -0.743 0.000 4.916 99 Y HA -0.385 nan 4.550 nan 0.000 0.247 99 Y C 0.135 175.835 175.900 -0.333 0.000 0.962 99 Y CA 1.094 58.822 58.100 -0.620 0.000 1.933 99 Y CB -0.989 37.123 38.460 -0.580 0.000 1.451 99 Y HN 0.877 8.777 8.280 -0.633 0.000 0.539 100 G N -2.569 106.137 108.800 -0.157 0.000 2.176 100 G HA2 -0.381 nan 3.960 nan 0.000 0.252 100 G HA3 -0.381 nan 3.960 nan 0.000 0.252 100 G C 0.160 175.053 174.900 -0.012 0.000 1.024 100 G CA 0.563 45.569 45.100 -0.156 0.000 0.755 100 G HN -0.162 7.941 8.290 -0.152 0.095 0.507 101 I N -0.064 120.399 120.570 -0.179 0.000 2.339 101 I HA -0.260 nan 4.170 nan 0.000 0.245 101 I C 0.233 176.230 176.117 -0.200 0.000 1.096 101 I CA 2.687 63.823 61.300 -0.274 0.000 1.408 101 I CB 0.479 38.136 38.000 -0.571 0.000 1.092 101 I HN -0.941 7.111 8.210 -0.223 0.023 0.423 102 Y N -2.540 117.738 120.300 -0.036 0.000 2.342 102 Y HA 0.102 nan 4.550 nan 0.000 0.334 102 Y C -1.696 174.181 175.900 -0.038 0.000 1.067 102 Y CA -1.189 56.916 58.100 0.008 0.000 1.128 102 Y CB 0.862 39.273 38.460 -0.082 0.000 1.200 102 Y HN -0.566 7.522 8.280 -0.320 0.000 0.464 103 W N 1.127 122.518 121.300 0.152 0.000 2.785 103 W HA 0.266 nan 4.660 nan 0.000 0.333 103 W C -0.428 176.163 176.519 0.121 0.000 1.062 103 W CA -0.960 56.439 57.345 0.090 0.000 1.233 103 W CB 3.637 33.101 29.460 0.007 0.000 1.413 103 W HN 0.206 8.677 8.180 0.485 0.000 0.489 104 G N 1.641 110.633 108.800 0.320 0.000 2.634 104 G HA2 0.037 nan 3.960 nan 0.000 0.255 104 G HA3 0.037 nan 3.960 nan 0.000 0.255 104 G C -0.584 174.529 174.900 0.354 0.000 1.205 104 G CA -0.436 44.808 45.100 0.240 0.000 0.884 104 G HN 0.476 8.917 8.290 0.252 0.000 0.549 105 Q N 0.381 120.316 119.800 0.225 0.000 2.472 105 Q HA -0.174 nan 4.340 nan 0.000 0.208 105 Q C 0.471 176.566 176.000 0.158 0.000 0.958 105 Q CA -0.088 55.844 55.803 0.215 0.000 0.932 105 Q CB 0.140 28.948 28.738 0.116 0.000 1.007 105 Q HN 0.273 8.635 8.270 0.152 0.000 0.508 106 G N -0.201 108.617 108.800 0.031 0.000 2.692 106 G HA2 -0.365 nan 3.960 nan 0.000 0.686 106 G HA3 -0.365 nan 3.960 nan 0.000 0.686 106 G C -1.674 173.134 174.900 -0.154 0.000 1.243 106 G CA -0.560 44.306 45.100 -0.390 0.000 0.782 106 G HN -0.717 7.805 8.290 0.133 -0.152 0.625 107 T N 3.526 118.020 114.554 -0.100 0.000 2.840 107 T HA 0.273 nan 4.350 nan 0.000 0.287 107 T C -0.585 174.140 174.700 0.043 0.000 0.991 107 T CA -0.271 61.838 62.100 0.015 0.000 0.964 107 T CB 2.636 71.564 68.868 0.101 0.000 0.954 107 T HN 0.079 8.134 8.240 -0.136 0.103 0.438 108 T N 9.616 124.174 114.554 0.007 0.000 2.729 108 T HA 0.443 nan 4.350 nan 0.000 0.296 108 T C -1.699 173.031 174.700 0.050 0.000 0.928 108 T CA 0.689 62.801 62.100 0.019 0.000 1.045 108 T CB -0.017 68.835 68.868 -0.027 0.000 0.902 108 T HN 0.566 8.796 8.240 -0.017 0.000 0.500 109 L N 8.548 129.849 121.223 0.130 0.000 2.287 109 L HA 0.661 nan 4.340 nan 0.000 0.287 109 L C -2.133 174.790 176.870 0.088 0.000 1.022 109 L CA -1.263 53.644 54.840 0.111 0.000 0.814 109 L CB 2.676 44.837 42.059 0.169 0.000 1.217 109 L HN 0.762 9.108 8.230 0.194 0.000 0.420 110 T N 9.906 124.480 114.554 0.033 0.000 2.772 110 T HA 0.312 nan 4.350 nan 0.000 0.288 110 T C -1.405 173.324 174.700 0.049 0.000 0.994 110 T CA -0.548 61.567 62.100 0.025 0.000 0.951 110 T CB 0.826 69.662 68.868 -0.055 0.000 0.933 110 T HN 0.560 8.807 8.240 0.010 0.000 0.447 111 V N 8.449 128.407 119.914 0.074 0.000 2.406 111 V HA 0.553 nan 4.120 nan 0.000 0.272 111 V C -1.576 174.580 176.094 0.104 0.000 1.043 111 V CA -0.617 61.729 62.300 0.077 0.000 0.915 111 V CB -0.420 31.447 31.823 0.073 0.000 0.988 111 V HN 0.294 8.533 8.190 0.082 0.000 0.466 112 S N 5.335 121.105 115.700 0.116 0.000 2.547 112 S HA 0.280 nan 4.470 nan 0.000 0.270 112 S C -0.695 173.981 174.600 0.127 0.000 1.150 112 S CA -1.394 56.902 58.200 0.160 0.000 0.850 112 S CB 1.764 65.141 63.200 0.294 0.000 1.118 112 S HN 0.520 8.888 8.310 0.096 0.000 0.461 113 S N 3.076 118.839 115.700 0.104 0.000 2.575 113 S HA 0.049 nan 4.470 nan 0.000 0.215 113 S C -0.579 174.059 174.600 0.064 0.000 0.966 113 S CA 0.144 58.384 58.200 0.068 0.000 0.911 113 S CB 0.176 63.401 63.200 0.042 0.000 0.780 113 S HN 0.350 8.724 8.310 0.106 0.000 0.514 114 A N 1.483 124.361 122.820 0.097 0.000 2.252 114 A HA 0.142 nan 4.320 nan 0.000 0.305 114 A C -1.171 176.488 177.584 0.125 0.000 1.097 114 A CA -0.785 51.285 52.037 0.056 0.000 0.849 114 A CB 0.850 19.803 19.000 -0.078 0.000 1.142 114 A HN -0.368 7.801 8.150 0.157 0.075 0.499 115 S N -0.530 115.222 115.700 0.087 0.000 2.616 115 S HA 0.094 nan 4.470 nan 0.000 0.277 115 S C -0.051 174.686 174.600 0.228 0.000 1.234 115 S CA -0.216 58.059 58.200 0.125 0.000 1.028 115 S CB 0.768 64.011 63.200 0.072 0.000 0.988 115 S HN -0.025 8.296 8.310 0.018 0.000 0.522 116 T N 1.380 116.071 114.554 0.229 0.000 2.898 116 T HA 0.030 nan 4.350 nan 0.000 0.301 116 T C -0.434 174.426 174.700 0.267 0.000 1.049 116 T CA -0.016 62.264 62.100 0.300 0.000 1.095 116 T CB 0.550 69.545 68.868 0.212 0.000 0.976 116 T HN 0.178 8.519 8.240 0.168 0.000 0.539 117 K N 5.602 126.201 120.400 0.332 0.000 2.541 117 K HA 0.312 nan 4.320 nan 0.000 0.250 117 K C -0.775 175.944 176.600 0.198 0.000 0.950 117 K CA -1.260 55.163 56.287 0.226 0.000 0.805 117 K CB 3.964 36.579 32.500 0.193 0.000 1.166 117 K HN 0.680 9.103 8.250 0.452 0.098 0.430 118 G N 3.754 112.643 108.800 0.148 0.000 2.432 118 G HA2 0.146 nan 3.960 nan 0.000 0.257 118 G HA3 0.146 nan 3.960 nan 0.000 0.257 118 G C -1.792 173.123 174.900 0.025 0.000 1.238 118 G CA -2.282 42.878 45.100 0.100 0.000 0.838 118 G HN 0.175 8.543 8.290 0.130 0.000 0.547 119 P HA 0.087 nan 4.420 nan 0.000 0.279 119 P C -1.754 175.481 177.300 -0.109 0.000 1.252 119 P CA -0.940 62.136 63.100 -0.040 0.000 0.811 119 P CB 1.892 33.512 31.700 -0.133 0.000 1.035 120 S N 1.241 116.837 115.700 -0.173 0.000 2.462 120 S HA 0.246 nan 4.470 nan 0.000 0.294 120 S C -1.271 172.943 174.600 -0.645 0.000 1.144 120 S CA -0.451 57.512 58.200 -0.395 0.000 1.088 120 S CB 1.588 64.543 63.200 -0.409 0.000 1.009 120 S HN 0.419 8.666 8.310 -0.105 0.000 0.484 121 V N 4.984 124.523 119.914 -0.625 0.000 2.357 121 V HA 0.519 nan 4.120 nan 0.000 0.284 121 V C -1.523 174.272 176.094 -0.498 0.000 1.018 121 V CA -0.883 61.131 62.300 -0.477 0.000 0.841 121 V CB 0.536 32.216 31.823 -0.238 0.000 0.991 121 V HN 0.457 8.352 8.190 -0.491 0.000 0.437 122 F N 5.360 125.333 119.950 0.038 0.000 2.492 122 F HA 0.620 nan 4.527 nan 0.000 0.327 122 F C -2.059 173.779 175.800 0.062 0.000 1.079 122 F CA -4.148 53.879 58.000 0.045 0.000 0.967 122 F CB 1.773 40.801 39.000 0.047 0.000 1.169 122 F HN 0.594 8.778 8.300 -0.193 0.000 0.472 123 P HA 0.452 nan 4.420 nan 0.000 0.282 123 P C -1.569 175.843 177.300 0.186 0.000 1.249 123 P CA -0.705 62.516 63.100 0.201 0.000 0.806 123 P CB 0.761 32.561 31.700 0.167 0.000 0.984 124 L N 3.186 124.519 121.223 0.182 0.000 2.435 124 L HA 0.225 nan 4.340 nan 0.000 0.253 124 L C -0.936 176.002 176.870 0.112 0.000 1.087 124 L CA -1.469 53.455 54.840 0.140 0.000 0.950 124 L CB -0.131 42.018 42.059 0.151 0.000 1.304 124 L HN 0.650 8.931 8.230 0.216 0.078 0.453 125 A N 3.763 126.639 122.820 0.094 0.000 2.540 125 A HA -0.039 nan 4.320 nan 0.000 0.239 125 A C -2.025 175.586 177.584 0.044 0.000 1.061 125 A CA -1.740 50.342 52.037 0.075 0.000 0.758 125 A CB -0.831 18.210 19.000 0.068 0.000 0.991 125 A HN 0.179 8.385 8.150 0.093 0.000 0.502 126 P HA -0.037 nan 4.420 nan 0.000 0.274 126 P C -0.470 176.837 177.300 0.012 0.000 1.231 126 P CA -0.305 62.795 63.100 -0.001 0.000 0.790 126 P CB 0.530 32.215 31.700 -0.025 0.000 0.951 127 S N 1.241 116.943 115.700 0.003 0.000 3.706 127 S HA -0.367 nan 4.470 nan 0.000 0.363 127 S C 0.612 175.220 174.600 0.013 0.000 0.999 127 S CA 0.287 58.492 58.200 0.008 0.000 1.143 127 S CB -0.891 62.317 63.200 0.012 0.000 0.902 127 S HN 0.433 8.738 8.310 -0.007 0.000 0.476 128 S N 1.321 117.029 115.700 0.013 0.000 2.420 128 S HA -0.445 nan 4.470 nan 0.000 0.278 128 S C 0.953 175.560 174.600 0.013 0.000 1.111 128 S CA 2.698 60.906 58.200 0.015 0.000 1.315 128 S CB -0.096 63.111 63.200 0.011 0.000 1.226 128 S HN 0.616 8.933 8.310 0.011 0.000 0.444 129 K N -0.819 119.586 120.400 0.009 0.000 2.262 129 K HA 0.120 nan 4.320 nan 0.000 0.200 129 K C 0.133 176.738 176.600 0.008 0.000 1.058 129 K CA -0.003 56.289 56.287 0.008 0.000 0.974 129 K CB 0.796 33.299 32.500 0.005 0.000 0.910 129 K HN 0.053 8.308 8.250 0.008 0.000 0.484 130 S N -1.217 114.488 115.700 0.007 0.000 2.596 130 S HA 0.219 nan 4.470 nan 0.000 0.270 130 S C -1.561 173.043 174.600 0.006 0.000 1.155 130 S CA -0.692 57.513 58.200 0.007 0.000 0.827 130 S CB 1.924 65.127 63.200 0.006 0.000 1.130 130 S HN -0.445 7.869 8.310 0.007 0.000 0.467 131 T N 2.324 116.882 114.554 0.007 0.000 2.926 131 T HA -0.009 nan 4.350 nan 0.000 0.307 131 T C -0.933 173.768 174.700 0.002 0.000 1.059 131 T CA 0.895 62.998 62.100 0.005 0.000 1.122 131 T CB 0.395 69.267 68.868 0.007 0.000 0.972 131 T HN 0.032 8.276 8.240 0.008 0.000 0.545 132 S N 2.567 118.267 115.700 -0.001 0.000 2.694 132 S HA 0.175 nan 4.470 nan 0.000 0.278 132 S C 0.571 175.170 174.600 -0.001 0.000 1.152 132 S CA -0.842 57.357 58.200 -0.002 0.000 1.010 132 S CB 1.003 64.200 63.200 -0.005 0.000 1.104 132 S HN 0.176 8.485 8.310 -0.002 0.000 0.547 133 G N 0.572 109.372 108.800 -0.001 0.000 2.924 133 G HA2 -0.067 nan 3.960 nan 0.000 0.273 133 G HA3 -0.067 nan 3.960 nan 0.000 0.273 133 G C 0.201 175.099 174.900 -0.002 0.000 0.734 133 G CA 0.155 45.255 45.100 -0.001 0.000 2.065 133 G HN 0.513 8.802 8.290 -0.001 0.000 0.580 134 G N 3.770 112.569 108.800 -0.002 0.000 2.729 134 G HA2 -0.345 nan 3.960 nan 0.000 0.216 134 G HA3 -0.345 nan 3.960 nan 0.000 0.216 134 G C -1.425 173.471 174.900 -0.007 0.000 1.252 134 G CA 0.320 45.419 45.100 -0.002 0.000 0.751 134 G HN 0.160 8.402 8.290 -0.001 0.047 0.527 135 T N -0.217 114.330 114.554 -0.011 0.000 2.929 135 T HA 0.797 nan 4.350 nan 0.000 0.284 135 T C -1.077 173.606 174.700 -0.027 0.000 1.014 135 T CA -2.093 59.993 62.100 -0.022 0.000 1.051 135 T CB 2.104 70.957 68.868 -0.024 0.000 1.028 135 T HN -0.639 7.531 8.240 -0.009 0.065 0.485 136 A N 2.162 124.953 122.820 -0.047 0.000 2.454 136 A HA 0.568 nan 4.320 nan 0.000 0.302 136 A C -2.582 174.949 177.584 -0.088 0.000 1.079 136 A CA -1.313 50.693 52.037 -0.053 0.000 0.731 136 A CB 3.323 22.294 19.000 -0.049 0.000 1.299 136 A HN 0.802 8.915 8.150 -0.062 0.000 0.413 137 A N -0.265 122.511 122.820 -0.073 0.000 2.356 137 A HA 1.115 nan 4.320 nan 0.000 0.323 137 A C -1.937 175.590 177.584 -0.095 0.000 1.119 137 A CA -1.662 50.322 52.037 -0.088 0.000 0.790 137 A CB 2.158 21.141 19.000 -0.028 0.000 1.273 137 A HN 0.105 8.226 8.150 -0.048 0.000 0.452 138 L N -5.350 115.789 121.223 -0.140 0.000 2.600 138 L HA 0.856 nan 4.340 nan 0.000 0.257 138 L C -1.694 175.145 176.870 -0.052 0.000 1.048 138 L CA -0.934 53.850 54.840 -0.092 0.000 0.869 138 L CB 3.129 45.087 42.059 -0.169 0.000 1.482 138 L HN 0.521 8.638 8.230 -0.188 0.000 0.408 139 G N -3.668 105.220 108.800 0.147 0.000 2.341 139 G HA2 0.398 nan 3.960 nan 0.000 0.299 139 G HA3 0.398 nan 3.960 nan 0.000 0.299 139 G C -2.741 172.441 174.900 0.471 0.000 1.274 139 G CA 0.734 46.066 45.100 0.388 0.000 0.853 139 G HN -0.011 8.293 8.290 0.173 0.089 0.493 140 c N -0.898 117.958 118.600 0.427 0.000 2.698 140 c HA 0.855 nan 4.570 nan 0.000 0.309 140 c C -1.744 172.462 174.090 0.193 0.000 1.186 140 c CA -0.194 56.272 56.329 0.229 0.000 1.474 140 c CB 3.653 46.192 42.510 0.048 0.000 2.020 140 c HN 0.459 8.985 8.230 0.495 0.000 0.474 141 L N 4.975 126.300 121.223 0.171 0.000 2.262 141 L HA 0.671 nan 4.340 nan 0.000 0.288 141 L C -2.101 174.819 176.870 0.082 0.000 1.035 141 L CA -0.985 53.960 54.840 0.176 0.000 0.820 141 L CB 2.117 44.333 42.059 0.262 0.000 1.204 141 L HN 0.907 9.133 8.230 0.181 0.112 0.424 142 V N 9.217 129.181 119.914 0.083 0.000 2.304 142 V HA 0.355 nan 4.120 nan 0.000 0.269 142 V C -1.850 174.347 176.094 0.172 0.000 1.036 142 V CA -1.119 61.194 62.300 0.022 0.000 0.840 142 V CB -0.706 31.087 31.823 -0.051 0.000 1.036 142 V HN 0.992 9.263 8.190 0.134 0.000 0.466 143 K N 6.658 127.123 120.400 0.108 0.000 2.259 143 K HA 0.572 nan 4.320 nan 0.000 0.249 143 K C -1.401 175.300 176.600 0.169 0.000 0.942 143 K CA -1.560 54.834 56.287 0.178 0.000 0.816 143 K CB 3.505 36.128 32.500 0.204 0.000 1.155 143 K HN 0.712 8.932 8.250 -0.051 0.000 0.428 144 D N 1.203 121.683 120.400 0.133 0.000 2.956 144 D HA -0.419 nan 4.640 nan 0.000 0.240 144 D C -1.704 174.669 176.300 0.122 0.000 1.141 144 D CA 1.580 55.626 54.000 0.077 0.000 0.820 144 D CB -2.474 38.371 40.800 0.074 0.000 0.988 144 D HN 0.043 8.475 8.370 0.103 0.000 0.417 145 Y N -6.927 113.395 120.300 0.037 0.000 2.576 145 Y HA 0.526 nan 4.550 nan 0.000 0.346 145 Y C -2.824 173.206 175.900 0.216 0.000 1.018 145 Y CA -2.651 55.420 58.100 -0.048 0.000 1.050 145 Y CB 2.599 40.817 38.460 -0.405 0.000 1.280 145 Y HN -0.407 7.731 8.280 -0.236 0.000 0.474 146 F N -0.073 119.984 119.950 0.178 0.000 2.622 146 F HA 0.582 nan 4.527 nan 0.000 0.318 146 F C -3.052 173.002 175.800 0.423 0.000 1.135 146 F CA -2.595 55.580 58.000 0.291 0.000 1.015 146 F CB 3.800 42.893 39.000 0.155 0.000 1.275 146 F HN 0.221 8.726 8.300 0.343 0.000 0.457 147 P HA 0.304 nan 4.420 nan 0.000 0.341 147 P C -1.401 175.900 177.300 0.003 0.000 1.297 147 P CA -1.206 61.518 63.100 -0.626 0.000 0.761 147 P CB 1.720 32.953 31.700 -0.777 0.000 1.574 148 E N -2.755 117.300 120.200 -0.242 0.000 2.314 148 E HA 0.444 nan 4.350 nan 0.000 0.262 148 E C -1.689 174.884 176.600 -0.044 0.000 1.093 148 E CA -1.693 54.634 56.400 -0.120 0.000 0.908 148 E CB 0.152 29.630 29.700 -0.370 0.000 1.091 148 E HN 0.234 8.367 8.360 -0.378 0.000 0.425 149 P HA 0.280 nan 4.420 nan 0.000 0.319 149 P C -2.358 174.969 177.300 0.045 0.000 1.291 149 P CA -1.196 61.918 63.100 0.023 0.000 0.817 149 P CB 1.949 33.637 31.700 -0.020 0.000 1.349 150 V N -3.157 116.729 119.914 -0.048 0.000 2.789 150 V HA 0.299 nan 4.120 nan 0.000 0.311 150 V C -0.622 175.415 176.094 -0.095 0.000 1.073 150 V CA -2.358 59.859 62.300 -0.138 0.000 0.921 150 V CB 3.038 34.584 31.823 -0.461 0.000 1.009 150 V HN 0.116 8.286 8.190 -0.033 0.000 0.426 151 T N 10.094 124.595 114.554 -0.089 0.000 2.795 151 T HA 0.366 nan 4.350 nan 0.000 0.282 151 T C -1.673 172.969 174.700 -0.097 0.000 0.980 151 T CA -0.619 61.439 62.100 -0.069 0.000 1.012 151 T CB 0.819 69.653 68.868 -0.057 0.000 0.936 151 T HN 0.609 8.794 8.240 -0.091 0.000 0.457 152 V N 5.944 125.808 119.914 -0.083 0.000 2.443 152 V HA 0.481 nan 4.120 nan 0.000 0.293 152 V C -1.225 174.791 176.094 -0.131 0.000 1.021 152 V CA -0.997 61.216 62.300 -0.144 0.000 0.848 152 V CB 1.223 32.979 31.823 -0.113 0.000 0.998 152 V HN 0.483 8.646 8.190 -0.045 0.000 0.424 153 S N 6.016 121.584 115.700 -0.220 0.000 2.689 153 S HA 0.718 nan 4.470 nan 0.000 0.306 153 S C -1.723 172.688 174.600 -0.316 0.000 1.104 153 S CA -1.320 56.806 58.200 -0.124 0.000 0.973 153 S CB 3.158 66.321 63.200 -0.063 0.000 1.121 153 S HN 0.680 8.710 8.310 -0.278 0.113 0.523 154 W N -1.033 120.279 121.300 0.019 0.000 2.781 154 W HA 0.182 nan 4.660 nan 0.000 0.333 154 W C -0.837 175.707 176.519 0.042 0.000 1.047 154 W CA -0.285 57.085 57.345 0.041 0.000 1.236 154 W CB 2.398 31.889 29.460 0.051 0.000 1.394 154 W HN 0.459 8.772 8.180 0.222 0.000 0.466 155 N N 4.592 123.439 118.700 0.246 0.000 2.727 155 N HA -0.526 nan 4.740 nan 0.000 0.249 155 N C -0.076 175.484 175.510 0.084 0.000 1.048 155 N CA 1.456 54.595 53.050 0.148 0.000 0.714 155 N CB -1.952 36.632 38.487 0.161 0.000 0.959 155 N HN 1.030 9.552 8.380 0.238 0.000 0.544 156 S N -4.564 111.163 115.700 0.046 0.000 3.533 156 S HA -0.454 nan 4.470 nan 0.000 0.347 156 S C 0.148 174.769 174.600 0.036 0.000 1.101 156 S CA 1.237 59.449 58.200 0.021 0.000 1.009 156 S CB -1.398 61.809 63.200 0.011 0.000 0.916 156 S HN 0.450 9.068 8.310 0.025 -0.293 0.496 157 G N -2.936 105.903 108.800 0.064 0.000 2.232 157 G HA2 -0.426 nan 3.960 nan 0.000 0.226 157 G HA3 -0.426 nan 3.960 nan 0.000 0.226 157 G C -0.471 174.472 174.900 0.071 0.000 0.996 157 G CA 0.102 45.240 45.100 0.064 0.000 0.626 157 G HN -0.051 8.158 8.290 0.089 0.134 0.509 158 A N 0.114 122.979 122.820 0.074 0.000 2.015 158 A HA -0.053 nan 4.320 nan 0.000 0.219 158 A C -0.197 177.436 177.584 0.081 0.000 1.163 158 A CA 1.365 53.441 52.037 0.065 0.000 0.646 158 A CB 0.323 19.355 19.000 0.053 0.000 0.806 158 A HN -0.155 7.853 8.150 0.075 0.187 0.448 159 L N -1.680 119.621 121.223 0.130 0.000 2.298 159 L HA 0.234 nan 4.340 nan 0.000 0.284 159 L C -1.503 175.438 176.870 0.118 0.000 1.013 159 L CA -0.418 54.500 54.840 0.131 0.000 0.824 159 L CB 1.448 43.628 42.059 0.202 0.000 1.221 159 L HN -0.741 7.557 8.230 0.163 0.030 0.418 160 T N 0.214 114.793 114.554 0.043 0.000 2.992 160 T HA 0.139 nan 4.350 nan 0.000 0.255 160 T C 0.215 174.881 174.700 -0.056 0.000 0.938 160 T CA -0.094 62.016 62.100 0.017 0.000 0.895 160 T CB 0.681 69.564 68.868 0.024 0.000 1.221 160 T HN 0.188 8.443 8.240 0.026 0.000 0.512 161 S N 3.505 119.168 115.700 -0.061 0.000 2.533 161 S HA -0.132 nan 4.470 nan 0.000 0.282 161 S C 1.280 175.783 174.600 -0.163 0.000 1.304 161 S CA 0.801 58.946 58.200 -0.092 0.000 1.063 161 S CB -0.003 63.162 63.200 -0.058 0.000 0.881 161 S HN -0.144 8.147 8.310 -0.031 0.000 0.493 162 G N 4.831 113.506 108.800 -0.209 0.000 2.168 162 G HA2 -0.266 nan 3.960 nan 0.000 0.257 162 G HA3 -0.266 nan 3.960 nan 0.000 0.257 162 G C -0.836 173.794 174.900 -0.451 0.000 0.997 162 G CA 0.307 45.227 45.100 -0.299 0.000 0.708 162 G HN 0.246 8.428 8.290 -0.180 0.000 0.520 163 V N 0.667 120.323 119.914 -0.430 0.000 2.546 163 V HA 0.193 nan 4.120 nan 0.000 0.284 163 V C -0.189 175.613 176.094 -0.487 0.000 1.050 163 V CA -0.234 61.832 62.300 -0.390 0.000 0.981 163 V CB 0.372 32.084 31.823 -0.184 0.000 0.990 163 V HN -0.771 7.185 8.190 -0.328 0.037 0.474 164 H N 5.935 124.911 119.070 -0.157 0.000 3.013 164 H HA 0.314 nan 4.556 nan 0.000 0.326 164 H C -1.233 173.900 175.328 -0.325 0.000 0.973 164 H CA -1.291 54.566 56.048 -0.317 0.000 1.369 164 H CB 2.386 31.848 29.762 -0.500 0.000 1.598 164 H HN 0.780 8.985 8.280 -0.125 0.000 0.518 165 T N 6.350 120.838 114.554 -0.109 0.000 2.801 165 T HA 0.315 nan 4.350 nan 0.000 0.306 165 T C -0.491 174.166 174.700 -0.072 0.000 1.020 165 T CA -0.284 61.821 62.100 0.008 0.000 0.948 165 T CB -0.080 68.837 68.868 0.082 0.000 0.962 165 T HN 0.425 8.614 8.240 -0.084 0.000 0.465 166 F N 7.822 127.849 119.950 0.129 0.000 2.450 166 F HA 0.152 nan 4.527 nan 0.000 0.339 166 F C -0.844 175.013 175.800 0.095 0.000 1.146 166 F CA -1.975 56.084 58.000 0.098 0.000 1.267 166 F CB -0.295 38.757 39.000 0.087 0.000 1.178 166 F HN 0.222 8.724 8.300 0.336 0.000 0.585 167 P HA -0.047 nan 4.420 nan 0.000 0.268 167 P C -1.493 175.930 177.300 0.205 0.000 1.205 167 P CA -0.256 62.954 63.100 0.183 0.000 0.771 167 P CB 0.160 31.950 31.700 0.150 0.000 0.858 168 A N 1.599 124.528 122.820 0.182 0.000 2.407 168 A HA 0.186 nan 4.320 nan 0.000 0.248 168 A C -0.113 177.607 177.584 0.228 0.000 1.082 168 A CA -0.116 52.054 52.037 0.221 0.000 0.785 168 A CB 0.935 20.056 19.000 0.202 0.000 1.020 168 A HN 0.190 8.424 8.150 0.141 0.000 0.489 169 V N -2.275 117.767 119.914 0.213 0.000 2.630 169 V HA 0.429 nan 4.120 nan 0.000 0.305 169 V C -1.343 174.827 176.094 0.126 0.000 1.046 169 V CA -1.974 60.418 62.300 0.154 0.000 0.934 169 V CB 2.129 34.001 31.823 0.082 0.000 1.003 169 V HN 0.652 8.962 8.190 0.200 0.000 0.451 170 L N 3.689 124.933 121.223 0.034 0.000 2.260 170 L HA 0.398 nan 4.340 nan 0.000 0.289 170 L C -0.337 176.454 176.870 -0.132 0.000 1.057 170 L CA -0.441 54.285 54.840 -0.190 0.000 0.811 170 L CB 0.579 42.512 42.059 -0.209 0.000 1.184 170 L HN 0.045 8.312 8.230 0.062 0.000 0.429 171 Q N 6.855 126.561 119.800 -0.157 0.000 2.317 171 Q HA 0.210 nan 4.340 nan 0.000 0.229 171 Q C 0.750 176.685 176.000 -0.109 0.000 0.984 171 Q CA -0.761 54.983 55.803 -0.098 0.000 0.911 171 Q CB 1.218 29.910 28.738 -0.076 0.000 1.217 171 Q HN 0.819 8.954 8.270 -0.225 0.000 0.501 172 S N 1.989 117.645 115.700 -0.075 0.000 2.465 172 S HA -0.270 nan 4.470 nan 0.000 0.241 172 S C 0.490 175.038 174.600 -0.086 0.000 1.000 172 S CA 2.484 60.642 58.200 -0.071 0.000 0.964 172 S CB -0.315 62.856 63.200 -0.048 0.000 0.763 172 S HN 0.570 8.846 8.310 -0.056 0.000 0.512 173 S N -1.819 113.823 115.700 -0.097 0.000 2.527 173 S HA 0.034 nan 4.470 nan 0.000 0.222 173 S C 0.817 175.319 174.600 -0.163 0.000 0.985 173 S CA 0.114 58.249 58.200 -0.108 0.000 0.921 173 S CB 0.263 63.412 63.200 -0.086 0.000 0.772 173 S HN -0.344 7.856 8.310 -0.093 0.054 0.529 174 G N 0.809 109.490 108.800 -0.200 0.000 2.175 174 G HA2 -0.335 nan 3.960 nan 0.000 0.244 174 G HA3 -0.335 nan 3.960 nan 0.000 0.244 174 G C -1.164 173.529 174.900 -0.345 0.000 0.982 174 G CA 0.227 45.157 45.100 -0.283 0.000 0.641 174 G HN 0.033 8.045 8.290 -0.180 0.171 0.527 175 L N -0.110 120.953 121.223 -0.267 0.000 2.344 175 L HA 0.357 nan 4.340 nan 0.000 0.272 175 L C -1.214 175.454 176.870 -0.338 0.000 1.035 175 L CA -1.360 53.355 54.840 -0.208 0.000 0.807 175 L CB 1.246 43.244 42.059 -0.101 0.000 1.237 175 L HN -0.813 7.226 8.230 -0.215 0.062 0.442 176 Y N 0.714 120.821 120.300 -0.322 0.000 2.374 176 Y HA 0.450 nan 4.550 nan 0.000 0.322 176 Y C -0.731 174.881 175.900 -0.480 0.000 1.275 176 Y CA -0.381 57.417 58.100 -0.503 0.000 1.307 176 Y CB 2.042 39.974 38.460 -0.879 0.000 1.282 176 Y HN 0.724 8.868 8.280 -0.226 0.000 0.509 177 S N -1.268 114.439 115.700 0.012 0.000 2.543 177 S HA 0.783 nan 4.470 nan 0.000 0.273 177 S C -2.301 172.451 174.600 0.254 0.000 1.152 177 S CA -0.725 57.581 58.200 0.176 0.000 0.910 177 S CB 1.275 64.543 63.200 0.112 0.000 1.105 177 S HN 0.158 8.536 8.310 0.113 0.000 0.465 178 L N 0.709 122.119 121.223 0.311 0.000 2.502 178 L HA 0.652 nan 4.340 nan 0.000 0.253 178 L C -2.847 174.166 176.870 0.238 0.000 1.070 178 L CA -1.243 53.758 54.840 0.269 0.000 0.871 178 L CB 3.856 46.094 42.059 0.298 0.000 1.487 178 L HN 0.902 9.336 8.230 0.341 0.000 0.408 179 S N -3.192 112.679 115.700 0.284 0.000 2.549 179 S HA 0.568 nan 4.470 nan 0.000 0.280 179 S C -1.560 173.304 174.600 0.439 0.000 1.109 179 S CA -1.479 56.906 58.200 0.308 0.000 0.905 179 S CB 2.660 66.001 63.200 0.235 0.000 1.081 179 S HN -0.078 8.441 8.310 0.348 0.000 0.477 180 S N 1.275 117.212 115.700 0.395 0.000 2.561 180 S HA 0.858 nan 4.470 nan 0.000 0.303 180 S C -1.997 172.890 174.600 0.480 0.000 1.110 180 S CA -1.504 56.957 58.200 0.435 0.000 1.034 180 S CB 1.735 65.209 63.200 0.456 0.000 1.010 180 S HN 0.173 8.695 8.310 0.352 0.000 0.482 181 V N 1.601 121.705 119.914 0.316 0.000 3.001 181 V HA 1.004 nan 4.120 nan 0.000 0.314 181 V C -2.313 173.679 176.094 -0.169 0.000 1.099 181 V CA -2.619 59.757 62.300 0.126 0.000 0.989 181 V CB 3.901 35.865 31.823 0.235 0.000 1.040 181 V HN 0.791 9.029 8.190 0.259 0.107 0.434 182 V N 0.512 120.209 119.914 -0.362 0.000 2.888 182 V HA 0.572 nan 4.120 nan 0.000 0.309 182 V C -1.142 174.752 176.094 -0.333 0.000 1.114 182 V CA -1.072 60.939 62.300 -0.481 0.000 0.940 182 V CB 3.967 35.279 31.823 -0.851 0.000 1.021 182 V HN 0.931 8.937 8.190 -0.306 0.000 0.426 183 T N 6.745 121.148 114.554 -0.251 0.000 2.771 183 T HA 0.663 nan 4.350 nan 0.000 0.281 183 T C -1.063 173.516 174.700 -0.202 0.000 0.982 183 T CA -0.144 61.850 62.100 -0.176 0.000 0.978 183 T CB 0.445 69.261 68.868 -0.086 0.000 0.930 183 T HN -0.043 8.043 8.240 -0.255 0.000 0.447 184 V N 0.299 120.092 119.914 -0.201 0.000 3.167 184 V HA 0.713 nan 4.120 nan 0.000 0.310 184 V C -3.208 172.840 176.094 -0.076 0.000 1.207 184 V CA -4.184 58.019 62.300 -0.161 0.000 1.059 184 V CB 2.115 33.757 31.823 -0.303 0.000 1.079 184 V HN 0.916 8.992 8.190 -0.190 0.000 0.446 185 P HA 0.281 nan 4.420 nan 0.000 0.271 185 P C -0.674 176.632 177.300 0.010 0.000 1.216 185 P CA 0.042 63.144 63.100 0.003 0.000 0.771 185 P CB 0.399 32.115 31.700 0.027 0.000 0.864 186 S N 3.606 119.309 115.700 0.004 0.000 2.461 186 S HA -0.214 nan 4.470 nan 0.000 0.228 186 S C 2.182 176.797 174.600 0.026 0.000 1.005 186 S CA 2.556 60.762 58.200 0.010 0.000 0.942 186 S CB 0.195 63.396 63.200 0.003 0.000 0.776 186 S HN 0.361 8.670 8.310 -0.000 0.000 0.514 187 S N 2.783 118.498 115.700 0.025 0.000 2.423 187 S HA -0.209 nan 4.470 nan 0.000 0.231 187 S C 1.225 175.847 174.600 0.037 0.000 1.014 187 S CA 2.304 60.520 58.200 0.026 0.000 0.965 187 S CB -0.082 63.130 63.200 0.020 0.000 0.785 187 S HN 0.405 8.697 8.310 0.019 0.030 0.495 188 S N -0.181 115.551 115.700 0.054 0.000 2.582 188 S HA 0.269 nan 4.470 nan 0.000 0.234 188 S C 0.609 175.268 174.600 0.098 0.000 0.961 188 S CA -0.984 57.255 58.200 0.065 0.000 0.953 188 S CB 0.359 63.598 63.200 0.065 0.000 0.800 188 S HN -0.667 7.659 8.310 0.057 0.019 0.471 189 L N 0.545 121.830 121.223 0.104 0.000 2.261 189 L HA -0.278 nan 4.340 nan 0.000 0.216 189 L C 0.686 177.616 176.870 0.100 0.000 1.114 189 L CA 2.043 56.964 54.840 0.136 0.000 0.777 189 L CB -0.365 41.750 42.059 0.093 0.000 0.910 189 L HN -0.863 7.346 8.230 0.077 0.067 0.440 190 G N -5.716 103.121 108.800 0.061 0.000 2.939 190 G HA2 0.060 nan 3.960 nan 0.000 0.210 190 G HA3 0.060 nan 3.960 nan 0.000 0.210 190 G C 0.003 174.916 174.900 0.022 0.000 1.160 190 G CA 0.197 45.321 45.100 0.040 0.000 0.770 190 G HN 0.001 8.285 8.290 0.056 0.039 0.543 191 T N -3.708 110.855 114.554 0.016 0.000 2.978 191 T HA 0.227 nan 4.350 nan 0.000 0.248 191 T C 0.788 175.457 174.700 -0.051 0.000 1.018 191 T CA 0.135 62.229 62.100 -0.010 0.000 1.026 191 T CB 0.869 69.735 68.868 -0.003 0.000 1.032 191 T HN -0.362 7.720 8.240 0.032 0.177 0.485 192 Q N 2.080 121.831 119.800 -0.082 0.000 2.214 192 Q HA 0.296 nan 4.340 nan 0.000 0.251 192 Q C -0.415 175.349 176.000 -0.393 0.000 0.936 192 Q CA -1.053 54.593 55.803 -0.262 0.000 0.894 192 Q CB 1.402 29.930 28.738 -0.350 0.000 1.252 192 Q HN -0.170 8.088 8.270 -0.019 0.000 0.448 193 T N 2.148 116.409 114.554 -0.489 0.000 2.792 193 T HA 0.274 nan 4.350 nan 0.000 0.280 193 T C -0.956 173.463 174.700 -0.468 0.000 0.990 193 T CA -0.312 61.587 62.100 -0.336 0.000 0.960 193 T CB 1.048 69.835 68.868 -0.135 0.000 0.939 193 T HN 0.109 8.080 8.240 -0.449 0.000 0.439 194 Y N 5.042 125.412 120.300 0.117 0.000 2.331 194 Y HA 0.344 nan 4.550 nan 0.000 0.334 194 Y C -1.609 174.452 175.900 0.269 0.000 0.960 194 Y CA -1.797 56.428 58.100 0.207 0.000 1.130 194 Y CB 2.097 40.661 38.460 0.173 0.000 1.164 194 Y HN 0.508 8.852 8.280 0.106 0.000 0.458 195 I N -1.016 119.792 120.570 0.396 0.000 2.499 195 I HA 0.843 nan 4.170 nan 0.000 0.288 195 I C -1.748 174.364 176.117 -0.009 0.000 1.048 195 I CA -2.144 59.268 61.300 0.186 0.000 1.062 195 I CB 3.255 41.300 38.000 0.076 0.000 1.238 195 I HN 0.588 9.332 8.210 0.414 -0.286 0.426 196 c N 4.172 122.542 118.600 -0.383 0.000 2.401 196 c HA 0.613 nan 4.570 nan 0.000 0.365 196 c C -0.758 173.034 174.090 -0.496 0.000 1.250 196 c CA -4.024 51.719 56.329 -0.977 0.000 2.131 196 c CB 0.335 41.968 42.510 -1.461 0.000 2.445 196 c HN 0.842 8.936 8.230 -0.225 0.000 0.550 197 N N 3.627 122.052 118.700 -0.457 0.000 2.511 197 N HA 0.465 nan 4.740 nan 0.000 0.249 197 N C -1.389 173.971 175.510 -0.249 0.000 0.971 197 N CA -0.317 52.578 53.050 -0.258 0.000 0.938 197 N CB 1.114 39.500 38.487 -0.168 0.000 1.131 197 N HN 0.578 8.479 8.380 -0.601 0.118 0.505 198 V N 4.642 124.431 119.914 -0.208 0.000 2.472 198 V HA 0.527 nan 4.120 nan 0.000 0.290 198 V C -1.409 174.609 176.094 -0.127 0.000 1.037 198 V CA -1.276 60.916 62.300 -0.181 0.000 0.908 198 V CB 1.648 33.357 31.823 -0.190 0.000 0.985 198 V HN 1.093 9.067 8.190 -0.193 0.101 0.454 199 N N 5.595 124.228 118.700 -0.110 0.000 2.478 199 N HA 0.495 nan 4.740 nan 0.000 0.291 199 N C -2.778 172.706 175.510 -0.043 0.000 1.090 199 N CA 0.228 53.236 53.050 -0.070 0.000 0.911 199 N CB 2.984 41.431 38.487 -0.067 0.000 1.546 199 N HN 0.512 8.817 8.380 -0.126 0.000 0.500 200 H N 8.263 127.252 119.070 -0.135 0.000 2.697 200 H HA 0.406 nan 4.556 nan 0.000 0.270 200 H C -0.184 175.103 175.328 -0.069 0.000 1.188 200 H CA -1.964 54.004 56.048 -0.134 0.000 1.322 200 H CB 1.922 31.591 29.762 -0.154 0.000 1.405 200 H HN 0.919 9.109 8.280 0.033 0.110 0.502 201 K N 6.039 126.277 120.400 -0.270 0.000 2.032 201 K HA -0.198 nan 4.320 nan 0.000 0.209 201 K C 0.146 176.585 176.600 -0.268 0.000 1.048 201 K CA 3.867 60.024 56.287 -0.217 0.000 0.927 201 K CB -2.585 29.826 32.500 -0.149 0.000 0.712 201 K HN 0.590 8.708 8.250 -0.221 0.000 0.441 202 P HA -0.118 nan 4.420 nan 0.000 0.218 202 P C 1.106 178.324 177.300 -0.137 0.000 1.146 202 P CA 2.637 65.562 63.100 -0.292 0.000 0.813 202 P CB -0.339 31.150 31.700 -0.353 0.000 0.778 203 S N -5.501 110.130 115.700 -0.115 0.000 2.629 203 S HA 0.012 nan 4.470 nan 0.000 0.236 203 S C -0.650 173.978 174.600 0.047 0.000 1.010 203 S CA -0.982 57.264 58.200 0.077 0.000 0.981 203 S CB 0.660 64.024 63.200 0.274 0.000 0.919 203 S HN -0.599 7.501 8.310 -0.296 0.032 0.514 204 N N -1.027 117.666 118.700 -0.012 0.000 2.735 204 N HA -0.422 nan 4.740 nan 0.000 0.248 204 N C -0.890 174.627 175.510 0.011 0.000 1.083 204 N CA 1.677 54.722 53.050 -0.009 0.000 0.703 204 N CB -1.685 36.800 38.487 -0.003 0.000 1.005 204 N HN 0.007 8.152 8.380 -0.071 0.192 0.550 205 T N 2.269 116.845 114.554 0.037 0.000 2.744 205 T HA 0.184 nan 4.350 nan 0.000 0.291 205 T C -1.597 173.102 174.700 -0.000 0.000 0.957 205 T CA 0.243 62.363 62.100 0.033 0.000 1.002 205 T CB 1.302 70.211 68.868 0.068 0.000 0.919 205 T HN -0.353 7.903 8.240 0.052 0.015 0.468 206 K N 6.610 126.997 120.400 -0.021 0.000 2.545 206 K HA 0.657 nan 4.320 nan 0.000 0.252 206 K C -1.604 174.965 176.600 -0.051 0.000 0.948 206 K CA -0.918 55.344 56.287 -0.041 0.000 0.827 206 K CB 2.408 34.886 32.500 -0.036 0.000 1.128 206 K HN 0.220 8.460 8.250 -0.017 0.000 0.429 207 V N 6.360 126.229 119.914 -0.074 0.000 2.789 207 V HA 0.310 nan 4.120 nan 0.000 0.311 207 V C -2.018 174.017 176.094 -0.099 0.000 1.073 207 V CA -1.260 60.991 62.300 -0.081 0.000 0.921 207 V CB 3.867 35.631 31.823 -0.098 0.000 1.009 207 V HN 1.002 9.028 8.190 -0.088 0.111 0.426 208 D N 3.845 124.197 120.400 -0.080 0.000 2.549 208 D HA 0.532 nan 4.640 nan 0.000 0.251 208 D C -1.680 174.581 176.300 -0.064 0.000 1.153 208 D CA -0.423 53.525 54.000 -0.086 0.000 0.861 208 D CB 2.717 43.482 40.800 -0.059 0.000 1.207 208 D HN 0.096 8.429 8.370 -0.061 0.000 0.543 209 K N 4.740 125.092 120.400 -0.080 0.000 2.358 209 K HA 0.353 nan 4.320 nan 0.000 0.260 209 K C -1.933 174.676 176.600 0.015 0.000 0.956 209 K CA -2.126 54.144 56.287 -0.029 0.000 0.834 209 K CB 2.540 35.021 32.500 -0.032 0.000 1.102 209 K HN 0.397 8.567 8.250 -0.133 0.000 0.431 210 K N 5.666 126.097 120.400 0.053 0.000 2.297 210 K HA 0.240 nan 4.320 nan 0.000 0.286 210 K C -0.694 175.990 176.600 0.139 0.000 1.053 210 K CA -0.165 56.181 56.287 0.099 0.000 0.940 210 K CB 0.818 33.363 32.500 0.076 0.000 1.019 210 K HN 0.325 8.600 8.250 0.042 0.000 0.475 211 V N 8.651 128.695 119.914 0.217 0.000 2.328 211 V HA 0.187 nan 4.120 nan 0.000 0.278 211 V C -1.661 174.565 176.094 0.220 0.000 1.021 211 V CA -0.796 61.642 62.300 0.230 0.000 0.838 211 V CB -0.083 31.934 31.823 0.323 0.000 0.999 211 V HN 0.719 9.073 8.190 0.273 0.000 0.447 212 E N 6.501 126.796 120.200 0.158 0.000 2.416 212 E HA 0.433 nan 4.350 nan 0.000 0.273 212 E C -2.848 173.814 176.600 0.103 0.000 0.935 212 E CA -3.814 52.669 56.400 0.139 0.000 0.784 212 E CB 0.901 30.668 29.700 0.111 0.000 1.301 212 E HN -0.075 8.367 8.360 0.136 0.000 0.454 213 P HA -0.013 nan 4.420 nan 0.000 0.271 213 P C -1.320 176.012 177.300 0.054 0.000 1.220 213 P CA 0.110 63.248 63.100 0.064 0.000 0.768 213 P CB 0.351 32.085 31.700 0.057 0.000 0.848 214 K N 2.172 122.601 120.400 0.047 0.000 2.144 214 K HA 0.090 nan 4.320 nan 0.000 0.270 214 K C -0.422 176.197 176.600 0.031 0.000 1.005 214 K CA -0.407 55.903 56.287 0.039 0.000 0.932 214 K CB 0.562 33.084 32.500 0.036 0.000 1.021 214 K HN -0.088 8.189 8.250 0.045 0.000 0.462 215 S N 1.256 116.973 115.700 0.028 0.000 2.580 215 S HA 0.044 nan 4.470 nan 0.000 0.274 215 S C -0.390 174.221 174.600 0.018 0.000 1.329 215 S CA 0.050 58.264 58.200 0.022 0.000 1.036 215 S CB 0.467 63.679 63.200 0.021 0.000 0.919 215 S HN 0.114 8.441 8.310 0.029 0.000 0.515 216 C N 0.000 119.309 119.300 0.015 0.000 2.653 216 C HA 0.000 nan 4.460 nan 0.000 0.325 216 C CA 0.000 59.025 59.018 0.012 0.000 1.963 216 C CB 0.000 27.747 27.740 0.011 0.000 2.134 216 C HN 0.000 8.239 8.230 0.015 0.000 0.568