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 2ed6_1_G DATA FIRST_RESID 32 DATA SEQUENCE TVTKTIETHT DNIETNMDEN LRIPVTAEVG SGYFKMTDVS FDSDTLGKIK DATA SEQUENCE IRNGKSDAQM KEEDADLVIT PVEGRALEVT VGQNLTFEGT FKVWNNTSRK DATA SEQUENCE INITGMQMVP KINPSKAFVG SSNTSSFTPV SIDEDEVGTF VCGTTFGAPI DATA SEQUENCE AATAGGNLFD MYVHVTYSGT 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.672 174.700 -0.046 0.000 1.109 32 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 32 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 33 V N 2.357 122.243 119.914 -0.047 0.000 2.407 33 V HA -0.165 3.955 4.120 0.000 0.000 0.248 33 V C 2.680 178.731 176.094 -0.070 0.000 1.055 33 V CA 2.434 64.696 62.300 -0.064 0.000 1.049 33 V CB -0.749 31.045 31.823 -0.049 0.000 0.662 33 V HN 1.003 nan 8.190 nan 0.000 0.455 34 T N -0.114 114.410 114.554 -0.050 0.000 2.684 34 T HA -0.240 4.110 4.350 0.000 0.000 0.267 34 T C 1.881 176.550 174.700 -0.051 0.000 1.036 34 T CA 1.646 63.719 62.100 -0.044 0.000 1.148 34 T CB -0.236 68.613 68.868 -0.031 0.000 0.863 34 T HN 0.489 nan 8.240 nan 0.000 0.436 35 K N 0.304 120.674 120.400 -0.050 0.000 2.296 35 K HA 0.027 4.347 4.320 0.000 0.000 0.200 35 K C 2.460 179.016 176.600 -0.073 0.000 1.048 35 K CA 0.927 57.186 56.287 -0.048 0.000 0.966 35 K CB -0.116 32.364 32.500 -0.034 0.000 0.754 35 K HN 0.248 nan 8.250 nan 0.000 0.466 36 T N 1.768 116.254 114.554 -0.113 0.000 2.812 36 T HA -0.002 4.348 4.350 0.000 0.000 0.264 36 T C 1.869 176.384 174.700 -0.310 0.000 1.042 36 T CA 0.794 62.770 62.100 -0.207 0.000 1.140 36 T CB -0.038 68.686 68.868 -0.240 0.000 0.870 36 T HN 0.122 nan 8.240 nan 0.000 0.445 37 I N 1.006 121.448 120.570 -0.214 0.000 2.315 37 I HA -0.132 4.038 4.170 0.000 0.000 0.248 37 I C 2.528 178.615 176.117 -0.050 0.000 1.117 37 I CA 1.295 62.509 61.300 -0.144 0.000 1.404 37 I CB -0.361 37.593 38.000 -0.077 0.000 1.071 37 I HN 0.336 nan 8.210 nan 0.000 0.419 38 E N 0.282 120.454 120.200 -0.046 0.000 2.106 38 E HA -0.165 4.185 4.350 0.000 0.000 0.192 38 E C 2.117 178.721 176.600 0.006 0.000 0.984 38 E CA 1.676 58.066 56.400 -0.016 0.000 0.806 38 E CB -0.103 29.585 29.700 -0.021 0.000 0.750 38 E HN 0.448 nan 8.360 nan 0.000 0.458 39 T N 0.212 114.768 114.554 0.002 0.000 2.777 39 T HA -0.134 4.216 4.350 0.000 0.000 0.266 39 T C 1.533 176.319 174.700 0.143 0.000 1.040 39 T CA 1.232 63.363 62.100 0.052 0.000 1.141 39 T CB -0.256 68.638 68.868 0.044 0.000 0.868 39 T HN 0.187 nan 8.240 nan 0.000 0.444 40 H N 1.129 120.191 119.070 -0.013 0.000 2.352 40 H HA -0.012 4.544 4.556 0.000 0.000 0.299 40 H C 2.608 177.924 175.328 -0.020 0.000 1.097 40 H CA 1.422 57.462 56.048 -0.014 0.000 1.311 40 H CB -0.977 28.777 29.762 -0.012 0.000 1.377 40 H HN 0.263 nan 8.280 nan 0.000 0.504 41 T N 0.796 115.416 114.554 0.109 0.000 2.684 41 T HA -0.147 4.203 4.350 0.000 0.000 0.267 41 T C 1.521 176.224 174.700 0.005 0.000 1.036 41 T CA 1.643 63.763 62.100 0.034 0.000 1.148 41 T CB -0.222 68.652 68.868 0.010 0.000 0.863 41 T HN 0.412 nan 8.240 nan 0.000 0.436 42 D N 1.072 121.480 120.400 0.013 0.000 2.117 42 D HA -0.054 4.586 4.640 0.000 0.000 0.198 42 D C 2.150 178.449 176.300 -0.002 0.000 0.982 42 D CA 0.846 54.845 54.000 -0.003 0.000 0.828 42 D CB -0.417 40.388 40.800 0.007 0.000 0.967 42 D HN 0.266 nan 8.370 nan 0.000 0.464 43 N N 0.817 119.527 118.700 0.016 0.000 2.188 43 N HA -0.062 4.678 4.740 0.000 0.000 0.184 43 N C 2.120 177.618 175.510 -0.021 0.000 1.018 43 N CA 0.331 53.381 53.050 0.001 0.000 0.858 43 N CB -0.213 38.274 38.487 -0.001 0.000 0.989 43 N HN 0.292 nan 8.380 nan 0.000 0.426 44 I N 1.192 121.744 120.570 -0.029 0.000 2.286 44 I HA -0.218 3.952 4.170 0.000 0.000 0.248 44 I C 2.446 178.539 176.117 -0.039 0.000 1.115 44 I CA 1.008 62.285 61.300 -0.040 0.000 1.392 44 I CB -0.159 37.819 38.000 -0.038 0.000 1.065 44 I HN 0.214 nan 8.210 nan 0.000 0.418 45 E N 0.794 120.960 120.200 -0.057 0.000 2.051 45 E HA -0.253 4.097 4.350 0.000 0.000 0.192 45 E C 2.128 178.702 176.600 -0.045 0.000 0.991 45 E CA 2.155 58.491 56.400 -0.106 0.000 0.799 45 E CB 0.012 29.625 29.700 -0.146 0.000 0.748 45 E HN 0.549 nan 8.360 nan 0.000 0.449 46 T N -0.931 113.620 114.554 -0.006 0.000 2.929 46 T HA -0.078 4.272 4.350 0.000 0.000 0.271 46 T C 1.424 176.156 174.700 0.053 0.000 1.085 46 T CA 1.090 63.215 62.100 0.042 0.000 1.125 46 T CB -0.235 68.652 68.868 0.032 0.000 0.874 46 T HN 0.023 nan 8.240 nan 0.000 0.494 47 N N 0.702 119.419 118.700 0.028 0.000 2.461 47 N HA 0.238 4.978 4.740 0.000 0.000 0.188 47 N C 0.065 175.602 175.510 0.045 0.000 1.134 47 N CA 0.114 53.182 53.050 0.030 0.000 0.878 47 N CB -0.356 38.133 38.487 0.004 0.000 0.972 47 N HN 0.567 nan 8.380 nan 0.000 0.456 48 M N 1.114 120.756 119.600 0.071 0.000 2.251 48 M HA 0.066 4.546 4.480 0.000 0.000 0.346 48 M C -0.554 175.802 176.300 0.093 0.000 1.499 48 M CA 0.581 55.942 55.300 0.101 0.000 1.128 48 M CB 0.371 33.073 32.600 0.170 0.000 1.809 48 M HN -0.178 nan 8.290 nan 0.000 0.464 49 D N 2.534 122.958 120.400 0.040 0.000 2.433 49 D HA 0.588 5.228 4.640 0.000 0.000 0.236 49 D C -0.997 175.278 176.300 -0.042 0.000 1.026 49 D CA -0.292 53.699 54.000 -0.015 0.000 0.884 49 D CB 2.208 43.051 40.800 0.071 0.000 1.384 49 D HN 0.433 nan 8.370 nan 0.000 0.477 50 E N 0.802 120.916 120.200 -0.145 0.000 2.451 50 E HA 0.220 4.570 4.350 0.000 0.000 0.295 50 E C -1.799 174.755 176.600 -0.077 0.000 0.966 50 E CA -0.592 55.763 56.400 -0.075 0.000 0.808 50 E CB 0.826 30.492 29.700 -0.056 0.000 1.242 50 E HN 0.080 nan 8.360 nan 0.000 0.412 51 N N 4.380 123.105 118.700 0.042 0.000 2.589 51 N HA 0.250 4.990 4.740 0.000 0.000 0.232 51 N C -0.983 174.588 175.510 0.102 0.000 1.015 51 N CA -0.520 52.596 53.050 0.111 0.000 0.931 51 N CB 0.669 39.248 38.487 0.154 0.000 1.150 51 N HN 0.383 nan 8.380 nan 0.000 0.512 52 L N 1.837 123.079 121.223 0.032 0.000 2.410 52 L HA 0.190 4.530 4.340 0.000 0.000 0.273 52 L C 0.975 177.781 176.870 -0.107 0.000 1.144 52 L CA 0.259 55.086 54.840 -0.022 0.000 0.863 52 L CB 0.202 42.249 42.059 -0.020 0.000 1.140 52 L HN 0.260 nan 8.230 nan 0.000 0.463 53 R N 5.353 125.709 120.500 -0.239 0.000 2.207 53 R HA 0.518 4.858 4.340 0.000 0.000 0.334 53 R C -1.135 174.903 176.300 -0.436 0.000 1.013 53 R CA -0.387 55.407 56.100 -0.510 0.000 0.858 53 R CB 0.381 30.389 30.300 -0.487 0.000 1.094 53 R HN 0.616 nan 8.270 nan 0.000 0.457 54 I N 7.678 128.009 120.570 -0.399 0.000 2.382 54 I HA 0.321 4.491 4.170 0.000 0.000 0.285 54 I C -2.018 173.963 176.117 -0.228 0.000 1.007 54 I CA -2.517 58.626 61.300 -0.261 0.000 1.142 54 I CB 2.024 39.901 38.000 -0.206 0.000 1.289 54 I HN 0.441 nan 8.210 nan 0.000 0.453 55 P HA 0.159 nan 4.420 nan 0.000 0.271 55 P C -0.679 176.593 177.300 -0.046 0.000 1.216 55 P CA 0.062 63.095 63.100 -0.112 0.000 0.771 55 P CB 1.739 33.385 31.700 -0.090 0.000 0.864 56 V N 3.112 123.028 119.914 0.004 0.000 3.078 56 V HA 0.495 4.615 4.120 0.000 0.000 0.311 56 V C 0.027 176.233 176.094 0.188 0.000 1.138 56 V CA -0.474 61.876 62.300 0.083 0.000 1.007 56 V CB 2.597 34.439 31.823 0.032 0.000 1.045 56 V HN 0.483 nan 8.190 nan 0.000 0.432 57 T N 2.362 117.059 114.554 0.237 0.000 2.809 57 T HA 0.588 4.938 4.350 0.000 0.000 0.284 57 T C -0.094 174.779 174.700 0.289 0.000 0.992 57 T CA -0.190 62.050 62.100 0.234 0.000 0.957 57 T CB 1.432 70.379 68.868 0.131 0.000 0.942 57 T HN 0.970 nan 8.240 nan 0.000 0.439 58 A N 3.231 126.194 122.820 0.237 0.000 2.457 58 A HA 0.299 4.619 4.320 0.000 0.000 0.298 58 A C 0.471 177.985 177.584 -0.115 0.000 1.288 58 A CA -0.354 51.552 52.037 -0.219 0.000 0.956 58 A CB -0.276 18.210 19.000 -0.858 0.000 1.135 58 A HN 0.853 nan 8.150 nan 0.000 0.535 59 E N 3.375 123.645 120.200 0.118 0.000 2.104 59 E HA 0.262 4.612 4.350 0.000 0.000 0.278 59 E C -0.418 176.349 176.600 0.279 0.000 1.127 59 E CA -0.411 56.096 56.400 0.178 0.000 0.897 59 E CB 0.396 30.211 29.700 0.192 0.000 1.043 59 E HN 0.464 nan 8.360 nan 0.000 0.410 60 V N 4.868 124.902 119.914 0.200 0.000 2.625 60 V HA -0.007 4.113 4.120 0.000 0.000 0.305 60 V C 1.510 177.708 176.094 0.172 0.000 1.055 60 V CA 1.761 64.195 62.300 0.224 0.000 1.209 60 V CB 0.394 32.293 31.823 0.127 0.000 0.877 60 V HN 1.094 nan 8.190 nan 0.000 0.489 61 G N 4.032 112.919 108.800 0.145 0.000 2.179 61 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 61 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 61 G C 0.845 175.770 174.900 0.042 0.000 0.977 61 G CA 0.928 46.063 45.100 0.057 0.000 0.641 61 G HN 1.313 nan 8.290 nan 0.000 0.533 62 S N -1.277 114.474 115.700 0.086 0.000 2.524 62 S HA 0.453 4.923 4.470 0.000 0.000 0.222 62 S C 2.173 176.734 174.600 -0.065 0.000 1.040 62 S CA 1.415 59.675 58.200 0.100 0.000 0.915 62 S CB 0.547 63.890 63.200 0.237 0.000 0.831 62 S HN 2.272 nan 8.310 nan 0.000 0.492 63 G N 0.377 109.016 108.800 -0.268 0.000 2.155 63 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 63 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 63 G C -0.190 174.383 174.900 -0.545 0.000 0.983 63 G CA 0.667 45.375 45.100 -0.653 0.000 0.676 63 G HN 0.624 nan 8.290 nan 0.000 0.528 64 Y N -1.473 118.897 120.300 0.117 0.000 2.512 64 Y HA 0.645 5.195 4.550 0.000 0.000 0.348 64 Y C 0.217 176.231 175.900 0.190 0.000 0.990 64 Y CA -1.305 56.881 58.100 0.142 0.000 1.033 64 Y CB 1.476 40.013 38.460 0.129 0.000 1.259 64 Y HN 0.027 nan 8.280 nan 0.000 0.461 65 F N 3.712 123.931 119.950 0.448 0.000 2.404 65 F HA 0.348 4.875 4.527 -0.000 0.000 0.358 65 F C 0.098 176.034 175.800 0.226 0.000 1.120 65 F CA -0.757 57.403 58.000 0.266 0.000 1.144 65 F CB 0.680 39.808 39.000 0.214 0.000 1.133 65 F HN 0.157 nan 8.300 nan 0.000 0.495 66 K N 6.127 126.739 120.400 0.355 0.000 2.156 66 K HA 0.506 4.826 4.320 0.000 0.000 0.271 66 K C -0.358 176.341 176.600 0.165 0.000 0.995 66 K CA -0.458 55.960 56.287 0.218 0.000 0.890 66 K CB 1.893 34.490 32.500 0.162 0.000 1.073 66 K HN 0.701 nan 8.250 nan 0.000 0.454 67 M N -0.608 119.060 119.600 0.114 0.000 2.598 67 M HA 0.459 4.939 4.480 0.000 0.000 0.317 67 M C -0.425 175.903 176.300 0.046 0.000 1.179 67 M CA -0.709 54.630 55.300 0.065 0.000 0.936 67 M CB 1.766 34.386 32.600 0.034 0.000 1.713 67 M HN 0.124 nan 8.290 nan 0.000 0.460 68 T N 0.761 115.334 114.554 0.032 0.000 2.829 68 T HA 0.266 4.616 4.350 0.000 0.000 0.282 68 T C -0.730 173.986 174.700 0.027 0.000 0.990 68 T CA -0.382 61.735 62.100 0.029 0.000 1.028 68 T CB 0.876 69.758 68.868 0.024 0.000 0.951 68 T HN 0.600 nan 8.240 nan 0.000 0.460 69 D N 2.016 122.430 120.400 0.024 0.000 2.531 69 D HA 0.315 4.955 4.640 0.000 0.000 0.239 69 D C -0.303 176.017 176.300 0.033 0.000 1.144 69 D CA 0.750 54.763 54.000 0.022 0.000 0.869 69 D CB 0.340 41.149 40.800 0.016 0.000 1.160 69 D HN 0.155 nan 8.370 nan 0.000 0.484 70 V N 0.949 120.890 119.914 0.044 0.000 3.216 70 V HA 0.584 4.704 4.120 0.000 0.000 0.302 70 V C -0.579 175.551 176.094 0.060 0.000 1.286 70 V CA -0.949 61.399 62.300 0.081 0.000 1.048 70 V CB 2.374 34.286 31.823 0.148 0.000 1.081 70 V HN 0.439 nan 8.190 nan 0.000 0.442 71 S N 1.812 117.558 115.700 0.078 0.000 2.614 71 S HA 0.906 5.376 4.470 0.000 0.000 0.288 71 S C -1.271 173.379 174.600 0.083 0.000 1.137 71 S CA -0.453 57.734 58.200 -0.021 0.000 0.992 71 S CB 0.875 64.061 63.200 -0.024 0.000 1.026 71 S HN 1.026 nan 8.310 nan 0.000 0.486 72 F N 1.030 120.964 119.950 -0.026 0.000 2.685 72 F HA 0.724 5.251 4.527 0.000 0.000 0.315 72 F C -1.178 174.606 175.800 -0.025 0.000 1.126 72 F CA -1.063 56.921 58.000 -0.027 0.000 0.950 72 F CB 0.899 39.877 39.000 -0.035 0.000 1.360 72 F HN 0.269 nan 8.300 nan 0.000 0.469 73 D N 1.290 121.839 120.400 0.248 0.000 2.375 73 D HA 0.331 4.971 4.640 0.000 0.000 0.247 73 D C -1.262 175.158 176.300 0.201 0.000 1.061 73 D CA -0.198 53.880 54.000 0.131 0.000 0.834 73 D CB 2.195 43.034 40.800 0.065 0.000 1.247 73 D HN 0.619 nan 8.370 nan 0.000 0.489 74 S N 1.482 117.273 115.700 0.151 0.000 2.451 74 S HA 0.147 4.617 4.470 0.000 0.000 0.301 74 S C 0.677 175.316 174.600 0.065 0.000 1.116 74 S CA -0.627 57.652 58.200 0.131 0.000 1.093 74 S CB 1.244 64.532 63.200 0.147 0.000 1.017 74 S HN 0.158 nan 8.310 nan 0.000 0.482 75 D N 3.430 123.859 120.400 0.049 0.000 2.221 75 D HA -0.052 4.588 4.640 0.000 0.000 0.204 75 D C 1.471 177.786 176.300 0.025 0.000 0.982 75 D CA 1.461 55.478 54.000 0.028 0.000 0.857 75 D CB -0.004 40.808 40.800 0.021 0.000 0.934 75 D HN 0.616 nan 8.370 nan 0.000 0.475 76 T N -0.048 114.528 114.554 0.036 0.000 2.925 76 T HA 0.138 4.488 4.350 0.000 0.000 0.245 76 T C 2.038 176.775 174.700 0.062 0.000 1.025 76 T CA 0.176 62.301 62.100 0.042 0.000 1.149 76 T CB 0.159 69.055 68.868 0.046 0.000 0.866 76 T HN 0.055 nan 8.240 nan 0.000 0.437 77 L N 0.414 121.675 121.223 0.065 0.000 2.446 77 L HA 0.320 4.660 4.340 0.000 0.000 0.219 77 L C 1.623 178.506 176.870 0.022 0.000 1.116 77 L CA 0.163 55.045 54.840 0.070 0.000 0.844 77 L CB -0.704 41.375 42.059 0.033 0.000 0.970 77 L HN 0.519 nan 8.230 nan 0.000 0.457 78 G N 0.720 109.526 108.800 0.008 0.000 2.484 78 G HA2 -0.234 3.726 3.960 0.000 0.000 0.225 78 G HA3 -0.234 3.726 3.960 0.000 0.000 0.225 78 G C -0.435 174.430 174.900 -0.059 0.000 1.250 78 G CA -0.616 44.470 45.100 -0.023 0.000 0.926 78 G HN 0.149 nan 8.290 nan 0.000 0.581 79 K N 0.456 120.802 120.400 -0.090 0.000 2.312 79 K HA 0.530 4.850 4.320 0.000 0.000 0.287 79 K C -0.077 176.378 176.600 -0.243 0.000 1.062 79 K CA 0.148 56.348 56.287 -0.145 0.000 0.934 79 K CB 0.696 33.136 32.500 -0.100 0.000 1.027 79 K HN 0.392 nan 8.250 nan 0.000 0.478 80 I N 3.245 123.536 120.570 -0.465 0.000 2.433 80 I HA 0.296 4.466 4.170 0.000 0.000 0.292 80 I C -0.401 175.328 176.117 -0.646 0.000 1.001 80 I CA -0.830 60.099 61.300 -0.618 0.000 1.119 80 I CB 1.744 39.170 38.000 -0.957 0.000 1.289 80 I HN 0.354 nan 8.210 nan 0.000 0.438 81 K N 6.676 126.870 120.400 -0.344 0.000 2.471 81 K HA 0.606 4.926 4.320 0.000 0.000 0.252 81 K C -1.111 175.416 176.600 -0.121 0.000 0.938 81 K CA -0.593 55.568 56.287 -0.209 0.000 0.796 81 K CB 2.755 35.197 32.500 -0.097 0.000 1.161 81 K HN 0.478 nan 8.250 nan 0.000 0.425 82 I N 3.618 124.143 120.570 -0.076 0.000 2.342 82 I HA 0.288 4.458 4.170 0.000 0.000 0.291 82 I C -0.061 176.051 176.117 -0.009 0.000 1.010 82 I CA -0.579 60.701 61.300 -0.034 0.000 1.308 82 I CB 0.661 38.658 38.000 -0.005 0.000 1.400 82 I HN 0.298 nan 8.210 nan 0.000 0.488 83 R N 5.451 125.953 120.500 0.003 0.000 2.507 83 R HA 0.333 4.673 4.340 0.000 0.000 0.298 83 R C -0.816 175.493 176.300 0.016 0.000 1.087 83 R CA -0.783 55.323 56.100 0.010 0.000 0.917 83 R CB 1.229 31.535 30.300 0.010 0.000 1.173 83 R HN 0.572 nan 8.270 nan 0.000 0.472 84 N N 0.267 118.976 118.700 0.015 0.000 2.479 84 N HA 0.050 4.790 4.740 0.000 0.000 0.257 84 N C 1.098 176.612 175.510 0.008 0.000 1.232 84 N CA 1.343 54.402 53.050 0.015 0.000 0.920 84 N CB 0.919 39.414 38.487 0.014 0.000 1.105 84 N HN 0.790 nan 8.380 nan 0.000 0.444 85 G N 0.636 109.439 108.800 0.004 0.000 2.203 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 85 G C -0.138 174.759 174.900 -0.005 0.000 1.012 85 G CA 0.423 45.521 45.100 -0.003 0.000 0.749 85 G HN 0.434 nan 8.290 nan 0.000 0.512 86 K N 0.976 121.375 120.400 -0.001 0.000 2.172 86 K HA 0.555 4.875 4.320 0.000 0.000 0.276 86 K C 0.904 177.495 176.600 -0.015 0.000 1.013 86 K CA 0.137 56.416 56.287 -0.013 0.000 0.913 86 K CB 1.589 34.080 32.500 -0.015 0.000 1.055 86 K HN 0.515 nan 8.250 nan 0.000 0.461 87 S N 0.692 116.373 115.700 -0.031 0.000 2.645 87 S HA 0.126 4.596 4.470 0.000 0.000 0.266 87 S C 0.582 175.149 174.600 -0.055 0.000 1.258 87 S CA -0.414 57.766 58.200 -0.033 0.000 0.990 87 S CB 0.753 63.931 63.200 -0.038 0.000 0.967 87 S HN 0.423 nan 8.310 nan 0.000 0.556 88 D N 1.369 121.738 120.400 -0.053 0.000 2.133 88 D HA -0.070 4.570 4.640 0.000 0.000 0.195 88 D C 2.205 178.399 176.300 -0.176 0.000 0.997 88 D CA 2.008 55.956 54.000 -0.086 0.000 0.840 88 D CB -0.874 39.895 40.800 -0.052 0.000 0.947 88 D HN 0.699 nan 8.370 nan 0.000 0.452 89 A N 0.553 123.286 122.820 -0.144 0.000 1.902 89 A HA -0.250 4.070 4.320 0.000 0.000 0.217 89 A C 2.095 179.554 177.584 -0.209 0.000 1.181 89 A CA 1.596 53.528 52.037 -0.175 0.000 0.623 89 A CB -0.642 18.292 19.000 -0.111 0.000 0.818 89 A HN 0.254 nan 8.150 nan 0.000 0.443 90 Q N -0.987 118.722 119.800 -0.152 0.000 2.119 90 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 90 Q C 2.175 178.066 176.000 -0.183 0.000 0.972 90 Q CA 1.531 57.252 55.803 -0.136 0.000 0.847 90 Q CB -0.306 28.383 28.738 -0.082 0.000 0.903 90 Q HN 0.724 nan 8.270 nan 0.000 0.433 91 M N 0.573 120.046 119.600 -0.212 0.000 2.108 91 M HA -0.210 4.270 4.480 0.000 0.000 0.261 91 M C 2.173 178.155 176.300 -0.531 0.000 1.066 91 M CA 1.425 56.592 55.300 -0.222 0.000 1.107 91 M CB -0.268 32.247 32.600 -0.143 0.000 1.356 91 M HN -0.002 nan 8.290 nan 0.000 0.406 92 K N 0.584 120.413 120.400 -0.952 0.000 2.515 92 K HA -0.131 4.189 4.320 0.000 0.000 0.196 92 K C 1.163 177.347 176.600 -0.692 0.000 1.038 92 K CA 0.949 56.298 56.287 -1.564 0.000 0.967 92 K CB 0.125 31.919 32.500 -1.176 0.000 0.780 92 K HN 0.418 nan 8.250 nan 0.000 0.483 93 E N 0.138 120.125 120.200 -0.355 0.000 2.385 93 E HA -0.056 4.294 4.350 0.000 0.000 0.194 93 E C -0.161 176.410 176.600 -0.049 0.000 1.013 93 E CA -0.012 56.299 56.400 -0.149 0.000 0.866 93 E CB 0.336 29.970 29.700 -0.111 0.000 0.832 93 E HN 0.178 nan 8.360 nan 0.000 0.500 94 E N 1.556 121.742 120.200 -0.024 0.000 2.383 94 E HA -0.019 4.331 4.350 0.000 0.000 0.264 94 E C -0.860 175.840 176.600 0.167 0.000 1.050 94 E CA 0.037 56.483 56.400 0.075 0.000 0.896 94 E CB 0.763 30.524 29.700 0.102 0.000 0.982 94 E HN -0.130 nan 8.360 nan 0.000 0.424 95 D N 2.067 122.528 120.400 0.102 0.000 2.468 95 D HA 0.507 5.147 4.640 0.000 0.000 0.218 95 D C -1.405 174.930 176.300 0.059 0.000 1.155 95 D CA -0.057 53.997 54.000 0.090 0.000 0.924 95 D CB -0.096 40.731 40.800 0.045 0.000 1.029 95 D HN 0.453 nan 8.370 nan 0.000 0.515 96 A N 2.938 125.802 122.820 0.073 0.000 2.586 96 A HA 0.313 4.633 4.320 0.000 0.000 0.290 96 A C 0.226 177.751 177.584 -0.098 0.000 1.086 96 A CA -0.702 51.324 52.037 -0.017 0.000 0.665 96 A CB 1.012 19.997 19.000 -0.024 0.000 1.279 96 A HN 0.326 nan 8.150 nan 0.000 0.423 97 D N -0.387 119.928 120.400 -0.141 0.000 2.183 97 D HA 0.136 4.776 4.640 0.000 0.000 0.205 97 D C 0.069 176.208 176.300 -0.269 0.000 0.962 97 D CA 1.450 55.333 54.000 -0.196 0.000 0.849 97 D CB 0.225 40.950 40.800 -0.124 0.000 0.978 97 D HN 0.390 nan 8.370 nan 0.000 0.488 98 L N 0.843 121.948 121.223 -0.198 0.000 2.431 98 L HA 0.398 4.738 4.340 0.000 0.000 0.266 98 L C -0.931 175.895 176.870 -0.072 0.000 0.978 98 L CA -0.755 53.986 54.840 -0.166 0.000 0.822 98 L CB 3.209 45.180 42.059 -0.146 0.000 1.310 98 L HN -0.355 nan 8.230 nan 0.000 0.409 99 V N 3.968 123.919 119.914 0.061 0.000 2.495 99 V HA 0.513 4.633 4.120 0.000 0.000 0.298 99 V C -0.182 175.970 176.094 0.097 0.000 1.031 99 V CA -0.350 62.020 62.300 0.117 0.000 0.871 99 V CB 2.310 34.307 31.823 0.290 0.000 0.988 99 V HN 0.501 nan 8.190 nan 0.000 0.432 100 I N 3.604 124.189 120.570 0.024 0.000 2.406 100 I HA 0.507 4.677 4.170 0.000 0.000 0.290 100 I C -0.254 175.890 176.117 0.044 0.000 0.999 100 I CA -0.091 61.219 61.300 0.015 0.000 1.124 100 I CB 2.096 39.993 38.000 -0.171 0.000 1.289 100 I HN 0.533 nan 8.210 nan 0.000 0.441 101 T N 7.187 121.819 114.554 0.130 0.000 2.890 101 T HA 0.357 4.707 4.350 0.000 0.000 0.295 101 T C -2.597 172.212 174.700 0.182 0.000 0.993 101 T CA -1.259 60.911 62.100 0.116 0.000 0.979 101 T CB 1.787 70.711 68.868 0.093 0.000 0.967 101 T HN 0.318 nan 8.240 nan 0.000 0.441 102 P HA 0.269 nan 4.420 nan 0.000 0.271 102 P C -0.902 176.464 177.300 0.110 0.000 1.218 102 P CA -0.321 62.896 63.100 0.195 0.000 0.780 102 P CB 0.841 32.623 31.700 0.137 0.000 0.901 103 V N 3.392 123.370 119.914 0.106 0.000 2.444 103 V HA 0.157 4.277 4.120 0.000 0.000 0.294 103 V C 0.564 176.632 176.094 -0.043 0.000 1.022 103 V CA -0.412 61.909 62.300 0.036 0.000 0.850 103 V CB 1.565 33.430 31.823 0.070 0.000 0.992 103 V HN 0.450 nan 8.190 nan 0.000 0.426 104 E N 4.122 124.218 120.200 -0.173 0.000 2.122 104 E HA 0.248 4.598 4.350 0.000 0.000 0.288 104 E C 0.964 177.559 176.600 -0.009 0.000 1.260 104 E CA -0.007 56.162 56.400 -0.384 0.000 1.344 104 E CB 1.089 30.479 29.700 -0.516 0.000 1.337 104 E HN 0.858 nan 8.360 nan 0.000 0.484 105 G N 1.325 110.196 108.800 0.117 0.000 3.453 105 G HA2 0.010 3.970 3.960 0.000 0.000 0.263 105 G HA3 0.010 3.970 3.960 0.000 0.000 0.263 105 G C 0.822 175.808 174.900 0.143 0.000 1.060 105 G CA -0.738 44.429 45.100 0.112 0.000 0.793 105 G HN 0.334 nan 8.290 nan 0.000 0.532 106 R N -0.322 120.330 120.500 0.254 0.000 3.251 106 R HA -0.251 4.089 4.340 0.000 0.000 0.249 106 R C 1.396 177.725 176.300 0.049 0.000 0.949 106 R CA 0.755 56.929 56.100 0.123 0.000 0.645 106 R CB -1.631 28.711 30.300 0.070 0.000 1.065 106 R HN 0.391 nan 8.270 nan 0.000 0.452 107 A N -0.199 122.658 122.820 0.060 0.000 2.206 107 A HA 0.190 4.510 4.320 0.000 0.000 0.211 107 A C 0.293 177.865 177.584 -0.021 0.000 1.158 107 A CA 0.513 52.559 52.037 0.015 0.000 0.761 107 A CB 0.297 19.305 19.000 0.014 0.000 0.801 107 A HN 0.193 nan 8.150 nan 0.000 0.473 108 L N -0.211 120.990 121.223 -0.037 0.000 2.356 108 L HA 0.333 4.673 4.340 0.000 0.000 0.277 108 L C -0.005 176.803 176.870 -0.103 0.000 0.996 108 L CA -0.631 54.164 54.840 -0.074 0.000 0.822 108 L CB 1.777 43.785 42.059 -0.085 0.000 1.256 108 L HN 0.360 nan 8.230 nan 0.000 0.413 109 E N 3.408 123.553 120.200 -0.092 0.000 2.324 109 E HA 0.487 4.837 4.350 0.000 0.000 0.271 109 E C -1.526 174.997 176.600 -0.128 0.000 1.028 109 E CA -0.093 56.249 56.400 -0.097 0.000 0.890 109 E CB 0.781 30.437 29.700 -0.074 0.000 1.004 109 E HN 0.433 nan 8.360 nan 0.000 0.431 110 V N 3.314 123.137 119.914 -0.152 0.000 3.120 110 V HA 0.194 4.314 4.120 0.000 0.000 0.303 110 V C -0.514 175.479 176.094 -0.168 0.000 1.238 110 V CA -0.958 61.229 62.300 -0.188 0.000 1.008 110 V CB 2.539 34.187 31.823 -0.291 0.000 1.064 110 V HN 0.701 nan 8.190 nan 0.000 0.434 111 T N 2.216 116.675 114.554 -0.158 0.000 3.016 111 T HA 0.209 4.559 4.350 0.000 0.000 0.335 111 T C 1.204 175.807 174.700 -0.161 0.000 1.176 111 T CA -0.067 61.957 62.100 -0.126 0.000 0.987 111 T CB 1.046 69.860 68.868 -0.090 0.000 1.073 111 T HN 0.443 nan 8.240 nan 0.000 0.547 112 V N 3.435 123.247 119.914 -0.171 0.000 2.313 112 V HA -0.247 3.873 4.120 0.000 0.000 0.253 112 V C 2.573 178.581 176.094 -0.142 0.000 1.070 112 V CA 2.633 64.819 62.300 -0.190 0.000 1.057 112 V CB -0.742 31.003 31.823 -0.131 0.000 0.653 112 V HN 0.945 nan 8.190 nan 0.000 0.450 113 G N -1.960 106.788 108.800 -0.087 0.000 2.598 113 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 113 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 113 G C 1.376 176.250 174.900 -0.044 0.000 1.131 113 G CA 0.434 45.504 45.100 -0.050 0.000 0.785 113 G HN 0.599 nan 8.290 nan 0.000 0.539 114 Q N -0.211 119.546 119.800 -0.070 0.000 2.269 114 Q HA 0.020 4.360 4.340 0.000 0.000 0.201 114 Q C 0.524 176.510 176.000 -0.024 0.000 0.946 114 Q CA 0.120 55.897 55.803 -0.044 0.000 0.877 114 Q CB 0.112 28.818 28.738 -0.054 0.000 0.963 114 Q HN 0.348 nan 8.270 nan 0.000 0.472 115 N N -0.016 118.628 118.700 -0.093 0.000 2.721 115 N HA -0.202 4.538 4.740 0.000 0.000 0.249 115 N C 0.175 175.778 175.510 0.154 0.000 1.072 115 N CA 0.663 53.703 53.050 -0.017 0.000 0.710 115 N CB -1.124 37.477 38.487 0.189 0.000 0.993 115 N HN 0.324 nan 8.380 nan 0.000 0.547 116 L N -1.351 119.880 121.223 0.013 0.000 2.467 116 L HA 0.106 4.446 4.340 0.000 0.000 0.213 116 L C 0.593 177.578 176.870 0.191 0.000 1.053 116 L CA 0.874 55.818 54.840 0.174 0.000 0.847 116 L CB 0.332 42.436 42.059 0.075 0.000 1.075 116 L HN -0.026 nan 8.230 nan 0.000 0.479 117 T N 0.427 114.902 114.554 -0.131 0.000 2.792 117 T HA 0.553 4.903 4.350 0.000 0.000 0.280 117 T C -1.027 173.377 174.700 -0.492 0.000 0.990 117 T CA -0.177 61.825 62.100 -0.163 0.000 0.960 117 T CB 1.346 70.109 68.868 -0.175 0.000 0.939 117 T HN -0.232 nan 8.240 nan 0.000 0.439 118 F N 1.438 121.229 119.950 -0.266 0.000 2.540 118 F HA 0.466 4.993 4.527 -0.000 0.000 0.317 118 F C 0.470 176.037 175.800 -0.389 0.000 1.104 118 F CA -1.131 56.535 58.000 -0.556 0.000 0.913 118 F CB 1.798 40.051 39.000 -1.245 0.000 1.170 118 F HN 0.459 nan 8.300 nan 0.000 0.450 119 E N 0.964 121.101 120.200 -0.104 0.000 2.197 119 E HA 0.523 4.873 4.350 0.000 0.000 0.281 119 E C 0.260 177.150 176.600 0.483 0.000 0.995 119 E CA -0.321 56.169 56.400 0.151 0.000 0.808 119 E CB 1.365 31.078 29.700 0.021 0.000 1.093 119 E HN 0.876 nan 8.360 nan 0.000 0.394 120 G N 3.178 112.307 108.800 0.548 0.000 3.651 120 G HA2 0.027 3.987 3.960 0.000 0.000 0.279 120 G HA3 0.027 3.987 3.960 0.000 0.000 0.279 120 G C 0.119 175.295 174.900 0.460 0.000 1.024 120 G CA -0.220 45.231 45.100 0.586 0.000 0.813 120 G HN 0.512 nan 8.290 nan 0.000 0.518 121 T N 1.929 116.666 114.554 0.305 0.000 2.891 121 T HA 0.317 4.667 4.350 0.000 0.000 0.296 121 T C -0.384 174.468 174.700 0.253 0.000 1.025 121 T CA 0.777 62.964 62.100 0.144 0.000 1.149 121 T CB -0.022 68.907 68.868 0.101 0.000 1.007 121 T HN 0.440 nan 8.240 nan 0.000 0.528 122 F N -0.028 120.039 119.950 0.195 0.000 2.645 122 F HA 0.749 5.276 4.527 -0.000 0.000 0.310 122 F C -0.742 175.155 175.800 0.162 0.000 1.102 122 F CA -1.689 56.407 58.000 0.159 0.000 0.952 122 F CB 1.542 40.634 39.000 0.153 0.000 1.326 122 F HN 0.480 nan 8.300 nan 0.000 0.456 123 K N 1.266 121.887 120.400 0.368 0.000 2.221 123 K HA 0.875 5.195 4.320 0.000 0.000 0.243 123 K C -1.631 175.178 176.600 0.348 0.000 0.968 123 K CA -1.104 55.340 56.287 0.260 0.000 0.846 123 K CB 2.618 35.216 32.500 0.163 0.000 1.141 123 K HN 0.998 nan 8.250 nan 0.000 0.434 124 V N 0.538 120.615 119.914 0.271 0.000 2.760 124 V HA 0.512 4.632 4.120 0.000 0.000 0.309 124 V C -2.065 174.173 176.094 0.240 0.000 1.077 124 V CA -0.661 61.785 62.300 0.243 0.000 0.910 124 V CB 1.433 33.384 31.823 0.213 0.000 1.008 124 V HN 0.924 nan 8.190 nan 0.000 0.424 125 W N 5.946 127.270 121.300 0.039 0.000 2.335 125 W HA 0.481 5.141 4.660 -0.000 0.000 0.307 125 W C 0.127 176.654 176.519 0.013 0.000 1.117 125 W CA -0.769 56.589 57.345 0.023 0.000 1.228 125 W CB 0.889 30.358 29.460 0.014 0.000 1.240 125 W HN 0.848 nan 8.180 nan 0.000 0.468 126 N N 5.163 123.682 118.700 -0.302 0.000 2.602 126 N HA -0.001 4.739 4.740 0.000 0.000 0.238 126 N C 0.082 175.150 175.510 -0.738 0.000 1.084 126 N CA -0.047 52.763 53.050 -0.400 0.000 0.952 126 N CB -0.111 38.282 38.487 -0.156 0.000 1.244 126 N HN 0.692 nan 8.380 nan 0.000 0.512 127 N N 2.760 120.819 118.700 -1.067 0.000 2.466 127 N HA 0.040 4.780 4.740 0.000 0.000 0.251 127 N C -0.850 174.391 175.510 -0.448 0.000 1.164 127 N CA -0.002 52.412 53.050 -1.060 0.000 0.888 127 N CB 0.380 37.968 38.487 -1.500 0.000 1.177 127 N HN 0.384 nan 8.380 nan 0.000 0.498 128 T N -0.919 113.470 114.554 -0.274 0.000 2.942 128 T HA 0.101 4.452 4.350 0.000 0.000 0.289 128 T C 1.145 175.801 174.700 -0.073 0.000 1.044 128 T CA -0.668 61.361 62.100 -0.118 0.000 1.023 128 T CB 1.725 70.605 68.868 0.021 0.000 1.123 128 T HN 0.205 nan 8.240 nan 0.000 0.512 129 S N 0.729 116.384 115.700 -0.074 0.000 2.720 129 S HA 0.144 4.614 4.470 0.000 0.000 0.222 129 S C 0.589 175.164 174.600 -0.043 0.000 0.958 129 S CA -0.103 58.061 58.200 -0.061 0.000 0.943 129 S CB -0.155 62.999 63.200 -0.076 0.000 0.779 129 S HN 0.608 nan 8.310 nan 0.000 0.526 130 R N 0.749 121.252 120.500 0.005 0.000 2.643 130 R HA 0.342 4.682 4.340 0.000 0.000 0.269 130 R C -1.356 175.062 176.300 0.197 0.000 1.037 130 R CA -0.763 55.377 56.100 0.066 0.000 0.894 130 R CB 1.148 31.431 30.300 -0.028 0.000 1.238 130 R HN 0.170 nan 8.270 nan 0.000 0.459 131 K N 3.747 124.228 120.400 0.135 0.000 2.472 131 K HA 0.033 4.353 4.320 0.000 0.000 0.280 131 K C -0.628 176.030 176.600 0.096 0.000 1.028 131 K CA 0.304 56.648 56.287 0.094 0.000 1.045 131 K CB 0.378 32.916 32.500 0.064 0.000 0.902 131 K HN 0.489 nan 8.250 nan 0.000 0.478 132 I N 3.739 124.278 120.570 -0.051 0.000 2.648 132 I HA 0.258 4.428 4.170 0.000 0.000 0.304 132 I C -0.895 175.105 176.117 -0.195 0.000 1.009 132 I CA -0.908 60.211 61.300 -0.302 0.000 1.114 132 I CB 1.505 39.222 38.000 -0.471 0.000 1.293 132 I HN 0.714 nan 8.210 nan 0.000 0.449 133 N N 7.583 126.139 118.700 -0.240 0.000 2.296 133 N HA 0.466 5.206 4.740 0.000 0.000 0.294 133 N C -1.283 174.116 175.510 -0.186 0.000 1.033 133 N CA -0.372 52.596 53.050 -0.137 0.000 0.839 133 N CB 2.484 40.930 38.487 -0.068 0.000 1.395 133 N HN 0.398 nan 8.380 nan 0.000 0.479 134 I N 1.438 121.911 120.570 -0.161 0.000 2.330 134 I HA 0.181 4.351 4.170 0.000 0.000 0.286 134 I C 0.911 176.924 176.117 -0.173 0.000 1.025 134 I CA -0.301 60.802 61.300 -0.329 0.000 1.197 134 I CB 1.094 38.762 38.000 -0.552 0.000 1.358 134 I HN 0.577 nan 8.210 nan 0.000 0.467 135 T N 0.570 115.062 114.554 -0.103 0.000 3.145 135 T HA 0.501 4.851 4.350 0.000 0.000 0.281 135 T C 0.284 174.985 174.700 0.001 0.000 1.003 135 T CA -0.433 61.728 62.100 0.103 0.000 0.901 135 T CB 0.472 69.441 68.868 0.169 0.000 1.112 135 T HN 0.698 nan 8.240 nan 0.000 0.535 136 G N 0.913 109.504 108.800 -0.349 0.000 2.632 136 G HA2 0.575 4.535 3.960 0.000 0.000 0.292 136 G HA3 0.575 4.535 3.960 0.000 0.000 0.292 136 G C -2.070 172.476 174.900 -0.590 0.000 1.465 136 G CA -0.729 43.947 45.100 -0.706 0.000 0.824 136 G HN 0.310 nan 8.290 nan 0.000 0.509 137 M N 0.931 120.196 119.600 -0.558 0.000 2.414 137 M HA 0.557 5.037 4.480 0.000 0.000 0.287 137 M C -2.202 174.159 176.300 0.101 0.000 1.181 137 M CA -0.507 54.750 55.300 -0.072 0.000 0.933 137 M CB 2.092 34.763 32.600 0.118 0.000 1.732 137 M HN 0.796 nan 8.290 nan 0.000 0.486 138 Q N 4.273 124.154 119.800 0.135 0.000 2.315 138 Q HA 0.540 4.880 4.340 0.000 0.000 0.273 138 Q C -1.885 174.208 176.000 0.156 0.000 1.053 138 Q CA -0.655 55.236 55.803 0.147 0.000 0.817 138 Q CB 2.408 31.220 28.738 0.124 0.000 1.326 138 Q HN 0.784 nan 8.270 nan 0.000 0.423 139 M N 4.116 123.782 119.600 0.109 0.000 2.047 139 M HA 0.329 4.809 4.480 0.000 0.000 0.342 139 M C -1.252 175.196 176.300 0.245 0.000 1.058 139 M CA -0.506 54.839 55.300 0.075 0.000 0.991 139 M CB 1.282 33.820 32.600 -0.104 0.000 1.474 139 M HN 0.442 nan 8.290 nan 0.000 0.419 140 V N 7.243 127.348 119.914 0.319 0.000 2.370 140 V HA 0.345 4.465 4.120 0.000 0.000 0.279 140 V C -2.149 174.179 176.094 0.389 0.000 1.029 140 V CA -1.751 60.744 62.300 0.326 0.000 0.870 140 V CB 1.292 33.291 31.823 0.292 0.000 0.984 140 V HN 0.604 nan 8.190 nan 0.000 0.451 141 P HA 0.110 nan 4.420 nan 0.000 0.267 141 P C -0.422 176.838 177.300 -0.067 0.000 1.205 141 P CA -0.172 62.976 63.100 0.079 0.000 0.765 141 P CB 0.460 32.312 31.700 0.252 0.000 0.828 142 K N 4.253 124.526 120.400 -0.212 0.000 2.322 142 K HA 0.232 4.552 4.320 0.000 0.000 0.283 142 K C -0.142 176.421 176.600 -0.062 0.000 1.042 142 K CA -0.454 55.760 56.287 -0.122 0.000 0.958 142 K CB 0.148 32.563 32.500 -0.143 0.000 0.984 142 K HN 0.406 nan 8.250 nan 0.000 0.473 143 I N 5.020 125.571 120.570 -0.032 0.000 2.517 143 I HA -0.066 4.104 4.170 0.000 0.000 0.285 143 I C 0.566 176.689 176.117 0.010 0.000 1.106 143 I CA -0.501 60.821 61.300 0.036 0.000 1.402 143 I CB 0.318 38.326 38.000 0.014 0.000 1.399 143 I HN 0.749 nan 8.210 nan 0.000 0.535 144 N N 7.792 126.504 118.700 0.020 0.000 2.379 144 N HA 0.266 5.006 4.740 0.000 0.000 0.260 144 N C -2.156 173.354 175.510 0.000 0.000 1.254 144 N CA -1.892 51.154 53.050 -0.008 0.000 0.958 144 N CB -0.206 38.269 38.487 -0.020 0.000 1.208 144 N HN 0.160 nan 8.380 nan 0.000 0.532 145 P HA -0.047 nan 4.420 nan 0.000 0.219 145 P C 0.340 177.641 177.300 0.000 0.000 1.146 145 P CA 1.318 64.415 63.100 -0.005 0.000 0.808 145 P CB 0.099 31.794 31.700 -0.009 0.000 0.779 146 S N -0.969 114.731 115.700 -0.000 0.000 2.650 146 S HA 0.073 4.543 4.470 0.000 0.000 0.219 146 S C 0.474 175.081 174.600 0.012 0.000 0.960 146 S CA 0.022 58.222 58.200 0.001 0.000 0.925 146 S CB -0.731 62.465 63.200 -0.007 0.000 0.775 146 S HN 0.206 nan 8.310 nan 0.000 0.525 147 K N -0.268 120.148 120.400 0.025 0.000 3.192 147 K HA -0.185 4.135 4.320 0.000 0.000 0.278 147 K C -0.121 176.528 176.600 0.083 0.000 1.164 147 K CA 0.539 56.857 56.287 0.052 0.000 0.816 147 K CB -2.100 30.424 32.500 0.040 0.000 1.256 147 K HN 0.440 nan 8.250 nan 0.000 0.497 148 A N 0.707 123.570 122.820 0.072 0.000 2.386 148 A HA 0.916 5.236 4.320 0.000 0.000 0.308 148 A C -0.557 177.109 177.584 0.137 0.000 1.128 148 A CA -0.745 51.319 52.037 0.045 0.000 0.789 148 A CB 0.951 19.927 19.000 -0.041 0.000 1.325 148 A HN 0.439 nan 8.150 nan 0.000 0.437 149 F N -1.198 118.731 119.950 -0.036 0.000 2.654 149 F HA 0.621 5.148 4.527 0.000 0.000 0.308 149 F C -0.943 174.837 175.800 -0.034 0.000 1.108 149 F CA -1.282 56.686 58.000 -0.053 0.000 0.957 149 F CB 0.948 39.927 39.000 -0.035 0.000 1.309 149 F HN 0.284 nan 8.300 nan 0.000 0.446 150 V N 2.494 122.456 119.914 0.080 0.000 2.425 150 V HA 0.308 4.428 4.120 0.000 0.000 0.276 150 V C 0.941 177.126 176.094 0.151 0.000 1.017 150 V CA 1.021 63.340 62.300 0.031 0.000 1.062 150 V CB 0.311 32.147 31.823 0.022 0.000 0.997 150 V HN 1.098 nan 8.190 nan 0.000 0.476 151 G N 3.389 112.170 108.800 -0.032 0.000 3.605 151 G HA2 0.201 4.161 3.960 0.000 0.000 0.277 151 G HA3 0.201 4.161 3.960 0.000 0.000 0.277 151 G C 0.627 175.598 174.900 0.118 0.000 1.093 151 G CA 0.380 45.514 45.100 0.056 0.000 0.821 151 G HN 0.738 nan 8.290 nan 0.000 0.532 152 S N 0.196 115.988 115.700 0.154 0.000 2.641 152 S HA 0.467 4.937 4.470 0.000 0.000 0.261 152 S C 0.874 175.603 174.600 0.215 0.000 1.257 152 S CA 0.108 58.406 58.200 0.163 0.000 0.983 152 S CB 0.865 64.170 63.200 0.175 0.000 0.990 152 S HN 0.663 nan 8.310 nan 0.000 0.572 153 S N 0.895 116.700 115.700 0.174 0.000 2.558 153 S HA 0.155 4.625 4.470 0.000 0.000 0.288 153 S C -0.187 174.528 174.600 0.191 0.000 1.318 153 S CA -0.631 57.659 58.200 0.149 0.000 1.056 153 S CB -0.345 62.913 63.200 0.097 0.000 0.853 153 S HN 0.822 nan 8.310 nan 0.000 0.505 154 N N 1.576 120.355 118.700 0.132 0.000 2.549 154 N HA 0.293 5.033 4.740 0.000 0.000 0.281 154 N C -1.857 173.637 175.510 -0.027 0.000 1.084 154 N CA -0.313 52.771 53.050 0.056 0.000 0.862 154 N CB 1.898 40.514 38.487 0.215 0.000 1.333 154 N HN 0.698 nan 8.380 nan 0.000 0.523 155 T N 1.667 116.146 114.554 -0.124 0.000 2.847 155 T HA 0.405 4.755 4.350 0.000 0.000 0.291 155 T C -0.419 174.223 174.700 -0.097 0.000 0.998 155 T CA -0.342 61.713 62.100 -0.075 0.000 0.967 155 T CB 0.948 69.783 68.868 -0.056 0.000 0.954 155 T HN 0.262 nan 8.240 nan 0.000 0.441 156 S N 2.254 117.939 115.700 -0.024 0.000 2.651 156 S HA 0.856 5.326 4.470 0.000 0.000 0.291 156 S C 0.043 174.663 174.600 0.033 0.000 1.141 156 S CA -0.847 57.370 58.200 0.029 0.000 1.027 156 S CB 1.307 64.582 63.200 0.124 0.000 1.043 156 S HN 0.871 nan 8.310 nan 0.000 0.530 157 S N 0.931 116.651 115.700 0.033 0.000 2.588 157 S HA 0.931 5.401 4.470 0.000 0.000 0.275 157 S C -1.111 173.470 174.600 -0.031 0.000 1.130 157 S CA -0.902 57.220 58.200 -0.130 0.000 0.855 157 S CB 1.310 64.415 63.200 -0.157 0.000 1.116 157 S HN 0.821 nan 8.310 nan 0.000 0.472 158 F N -2.295 117.571 119.950 -0.140 0.000 2.807 158 F HA 0.755 5.282 4.527 0.000 0.000 0.316 158 F C -1.298 174.346 175.800 -0.260 0.000 1.162 158 F CA -0.890 56.917 58.000 -0.321 0.000 0.910 158 F CB 1.110 39.876 39.000 -0.390 0.000 1.314 158 F HN 0.500 nan 8.300 nan 0.000 0.454 159 T N 2.447 116.919 114.554 -0.136 0.000 2.864 159 T HA 0.495 4.845 4.350 0.000 0.000 0.310 159 T C -2.824 171.964 174.700 0.148 0.000 1.040 159 T CA -1.225 60.857 62.100 -0.030 0.000 0.977 159 T CB 1.296 70.112 68.868 -0.087 0.000 0.976 159 T HN 0.314 nan 8.240 nan 0.000 0.459 160 P HA 0.204 nan 4.420 nan 0.000 0.267 160 P C -0.846 176.612 177.300 0.263 0.000 1.201 160 P CA -0.291 63.060 63.100 0.418 0.000 0.775 160 P CB 0.595 32.487 31.700 0.321 0.000 0.854 161 V N 1.566 121.628 119.914 0.246 0.000 2.932 161 V HA 0.563 4.683 4.120 0.000 0.000 0.307 161 V C -1.062 175.079 176.094 0.078 0.000 1.147 161 V CA -0.462 61.925 62.300 0.145 0.000 0.951 161 V CB 2.371 34.288 31.823 0.156 0.000 1.031 161 V HN 0.662 nan 8.190 nan 0.000 0.426 162 S N 6.854 122.586 115.700 0.054 0.000 2.454 162 S HA 0.799 5.269 4.470 0.000 0.000 0.306 162 S C -0.820 173.796 174.600 0.026 0.000 1.100 162 S CA -0.664 57.551 58.200 0.025 0.000 1.087 162 S CB 1.341 64.559 63.200 0.030 0.000 1.019 162 S HN 0.668 nan 8.310 nan 0.000 0.480 163 I N 2.690 123.264 120.570 0.008 0.000 2.410 163 I HA 0.343 4.513 4.170 0.000 0.000 0.286 163 I C -0.619 175.509 176.117 0.019 0.000 1.009 163 I CA -0.788 60.525 61.300 0.022 0.000 1.111 163 I CB 1.522 39.534 38.000 0.020 0.000 1.262 163 I HN 0.557 nan 8.210 nan 0.000 0.443 164 D N 5.200 125.622 120.400 0.036 0.000 2.371 164 D HA 0.106 4.746 4.640 0.000 0.000 0.242 164 D C 0.138 176.458 176.300 0.033 0.000 1.218 164 D CA -0.169 53.854 54.000 0.037 0.000 0.945 164 D CB 0.683 41.508 40.800 0.043 0.000 1.137 164 D HN 0.447 nan 8.370 nan 0.000 0.464 165 E N 0.340 120.556 120.200 0.028 0.000 2.529 165 E HA -0.084 4.266 4.350 0.000 0.000 0.259 165 E C 0.150 176.775 176.600 0.042 0.000 0.966 165 E CA 0.534 56.940 56.400 0.009 0.000 0.937 165 E CB 0.242 29.950 29.700 0.012 0.000 0.923 165 E HN 0.410 nan 8.360 nan 0.000 0.468 166 D N 1.258 121.670 120.400 0.021 0.000 2.978 166 D HA -0.206 4.434 4.640 0.000 0.000 0.205 166 D C -0.595 175.919 176.300 0.357 0.000 1.093 166 D CA 1.613 55.748 54.000 0.224 0.000 1.006 166 D CB -0.416 40.529 40.800 0.241 0.000 1.116 166 D HN 0.572 nan 8.370 nan 0.000 0.419 167 E N -0.600 119.724 120.200 0.207 0.000 2.342 167 E HA 0.470 4.820 4.350 0.000 0.000 0.257 167 E C -0.196 176.573 176.600 0.281 0.000 1.150 167 E CA -0.677 55.849 56.400 0.209 0.000 0.926 167 E CB 1.620 31.390 29.700 0.118 0.000 1.074 167 E HN -0.023 nan 8.360 nan 0.000 0.449 168 V N 0.883 120.925 119.914 0.214 0.000 2.444 168 V HA 0.552 4.672 4.120 0.000 0.000 0.294 168 V C 0.143 176.316 176.094 0.131 0.000 1.022 168 V CA -0.613 61.809 62.300 0.204 0.000 0.850 168 V CB 1.598 33.517 31.823 0.161 0.000 0.992 168 V HN 0.748 nan 8.190 nan 0.000 0.426 169 G N 2.111 110.986 108.800 0.125 0.000 2.519 169 G HA2 0.710 4.670 3.960 0.000 0.000 0.307 169 G HA3 0.710 4.670 3.960 0.000 0.000 0.307 169 G C -0.422 174.536 174.900 0.097 0.000 1.266 169 G CA -0.514 44.643 45.100 0.095 0.000 0.970 169 G HN 0.712 nan 8.290 nan 0.000 0.481 170 T N -1.564 113.032 114.554 0.070 0.000 2.794 170 T HA 0.587 4.937 4.350 0.000 0.000 0.280 170 T C -1.067 173.648 174.700 0.025 0.000 0.987 170 T CA -0.655 61.470 62.100 0.042 0.000 0.993 170 T CB 1.555 70.438 68.868 0.026 0.000 0.939 170 T HN 0.373 nan 8.240 nan 0.000 0.449 171 F N 4.487 124.256 119.950 -0.302 0.000 2.293 171 F HA 0.532 5.059 4.527 0.000 0.000 0.370 171 F C -0.549 175.045 175.800 -0.343 0.000 1.090 171 F CA -1.429 56.341 58.000 -0.384 0.000 1.133 171 F CB 0.431 38.998 39.000 -0.721 0.000 1.360 171 F HN 0.487 nan 8.300 nan 0.000 0.489 172 V N 5.945 125.588 119.914 -0.452 0.000 2.521 172 V HA 0.278 4.398 4.120 0.000 0.000 0.286 172 V C 0.265 176.045 176.094 -0.524 0.000 1.034 172 V CA -0.034 62.058 62.300 -0.347 0.000 1.045 172 V CB 0.134 31.843 31.823 -0.190 0.000 0.974 172 V HN 0.982 nan 8.190 nan 0.000 0.480 173 C N 2.717 121.849 119.300 -0.279 0.000 3.285 173 C HA 1.038 5.498 4.460 0.000 0.000 0.325 173 C C -0.070 174.967 174.990 0.078 0.000 1.304 173 C CA -0.052 58.881 59.018 -0.141 0.000 1.319 173 C CB 1.195 28.842 27.740 -0.155 0.000 1.640 173 C HN 1.315 nan 8.230 nan 0.000 0.477 174 G N 0.279 109.159 108.800 0.134 0.000 2.506 174 G HA2 0.772 4.732 3.960 0.000 0.000 0.292 174 G HA3 0.772 4.732 3.960 0.000 0.000 0.292 174 G C -1.484 173.517 174.900 0.169 0.000 1.425 174 G CA -0.233 44.994 45.100 0.212 0.000 0.788 174 G HN 1.145 nan 8.290 nan 0.000 0.490 175 T N 0.192 114.852 114.554 0.177 0.000 2.933 175 T HA 0.680 5.030 4.350 0.000 0.000 0.305 175 T C -0.817 173.724 174.700 -0.264 0.000 1.092 175 T CA -0.425 61.626 62.100 -0.081 0.000 1.008 175 T CB 1.979 70.752 68.868 -0.158 0.000 1.102 175 T HN 0.534 nan 8.240 nan 0.000 0.469 176 T N 2.847 117.188 114.554 -0.355 0.000 2.792 176 T HA 0.656 5.006 4.350 0.000 0.000 0.280 176 T C -0.816 173.666 174.700 -0.363 0.000 0.990 176 T CA -0.410 61.541 62.100 -0.248 0.000 0.960 176 T CB 0.251 69.054 68.868 -0.109 0.000 0.939 176 T HN 0.336 nan 8.240 nan 0.000 0.439 177 F N 0.471 120.493 119.950 0.120 0.000 2.432 177 F HA 0.536 5.063 4.527 -0.000 0.000 0.329 177 F C 1.618 177.476 175.800 0.098 0.000 1.076 177 F CA -0.916 57.163 58.000 0.131 0.000 1.018 177 F CB 1.075 40.184 39.000 0.182 0.000 1.201 177 F HN 0.676 nan 8.300 nan 0.000 0.489 178 G N 0.657 109.623 108.800 0.278 0.000 2.598 178 G HA2 0.342 4.302 3.960 0.000 0.000 0.215 178 G HA3 0.342 4.302 3.960 0.000 0.000 0.215 178 G C 0.063 175.055 174.900 0.153 0.000 1.131 178 G CA 0.718 45.919 45.100 0.168 0.000 0.785 178 G HN 0.753 nan 8.290 nan 0.000 0.539 179 A N -0.561 122.375 122.820 0.194 0.000 2.539 179 A HA 0.756 5.076 4.320 0.000 0.000 0.296 179 A C -2.995 174.681 177.584 0.153 0.000 1.073 179 A CA -1.406 50.712 52.037 0.135 0.000 0.700 179 A CB 1.297 20.355 19.000 0.095 0.000 1.296 179 A HN -0.023 nan 8.150 nan 0.000 0.405 180 P HA 0.160 nan 4.420 nan 0.000 0.265 180 P C -0.443 176.915 177.300 0.098 0.000 1.193 180 P CA 0.095 63.269 63.100 0.122 0.000 0.765 180 P CB 0.230 31.979 31.700 0.082 0.000 0.823 181 I N 2.378 123.029 120.570 0.135 0.000 2.474 181 I HA 0.443 4.613 4.170 0.000 0.000 0.287 181 I C 0.705 176.848 176.117 0.043 0.000 1.048 181 I CA -0.246 61.067 61.300 0.022 0.000 1.383 181 I CB 0.340 38.286 38.000 -0.090 0.000 1.412 181 I HN 0.363 nan 8.210 nan 0.000 0.531 182 A N 4.434 127.249 122.820 -0.009 0.000 2.498 182 A HA 0.731 5.051 4.320 0.000 0.000 0.298 182 A C 0.448 178.017 177.584 -0.026 0.000 1.075 182 A CA -0.125 51.913 52.037 0.003 0.000 0.714 182 A CB 1.448 20.450 19.000 0.004 0.000 1.299 182 A HN 0.754 nan 8.150 nan 0.000 0.407 183 A N 0.486 123.299 122.820 -0.012 0.000 2.119 183 A HA 0.247 4.567 4.320 0.000 0.000 0.217 183 A C 1.147 178.712 177.584 -0.031 0.000 1.153 183 A CA 1.508 53.531 52.037 -0.022 0.000 0.692 183 A CB -0.835 18.164 19.000 -0.003 0.000 0.799 183 A HN 0.888 nan 8.150 nan 0.000 0.458 184 T N 0.886 115.425 114.554 -0.025 0.000 2.905 184 T HA 0.303 4.653 4.350 0.000 0.000 0.299 184 T C 1.079 175.754 174.700 -0.041 0.000 1.024 184 T CA 0.892 62.976 62.100 -0.026 0.000 1.151 184 T CB 0.311 69.166 68.868 -0.020 0.000 0.987 184 T HN 1.594 nan 8.240 nan 0.000 0.535 185 A N 2.670 125.468 122.820 -0.037 0.000 2.783 185 A HA 0.001 4.321 4.320 0.000 0.000 0.292 185 A C 1.696 179.245 177.584 -0.059 0.000 1.495 185 A CA 1.235 53.247 52.037 -0.042 0.000 0.787 185 A CB -2.171 16.804 19.000 -0.042 0.000 1.017 185 A HN 2.568 nan 8.150 nan 0.000 0.516 186 G N -2.510 106.251 108.800 -0.065 0.000 2.225 186 G HA2 -0.000 3.960 3.960 0.000 0.000 0.267 186 G HA3 -0.000 3.960 3.960 0.000 0.000 0.267 186 G C 1.720 176.528 174.900 -0.153 0.000 1.024 186 G CA 1.172 46.217 45.100 -0.092 0.000 0.784 186 G HN 2.312 nan 8.290 nan 0.000 0.507 187 G N 0.115 108.832 108.800 -0.138 0.000 2.708 187 G HA2 0.088 4.048 3.960 0.000 0.000 0.210 187 G HA3 0.088 4.048 3.960 0.000 0.000 0.210 187 G C 1.038 175.783 174.900 -0.258 0.000 1.141 187 G CA 0.984 45.972 45.100 -0.187 0.000 0.788 187 G HN 1.055 nan 8.290 nan 0.000 0.531 188 N N -0.974 117.603 118.700 -0.205 0.000 2.204 188 N HA 0.271 5.011 4.740 0.000 0.000 0.219 188 N C 0.012 175.469 175.510 -0.088 0.000 1.151 188 N CA -0.399 52.590 53.050 -0.102 0.000 0.867 188 N CB 0.235 38.691 38.487 -0.050 0.000 1.043 188 N HN 0.085 nan 8.380 nan 0.000 0.516 189 L N 1.156 122.158 121.223 -0.369 0.000 2.295 189 L HA 0.544 4.884 4.340 0.000 0.000 0.285 189 L C -1.047 175.467 176.870 -0.594 0.000 1.035 189 L CA -0.756 53.925 54.840 -0.264 0.000 0.806 189 L CB 0.659 42.610 42.059 -0.180 0.000 1.214 189 L HN 0.044 nan 8.230 nan 0.000 0.426 190 F N 0.133 120.069 119.950 -0.022 0.000 2.664 190 F HA 0.426 4.953 4.527 0.000 0.000 0.317 190 F C -0.460 175.281 175.800 -0.099 0.000 1.108 190 F CA -0.968 57.010 58.000 -0.037 0.000 0.957 190 F CB 1.854 40.826 39.000 -0.046 0.000 1.365 190 F HN 0.301 nan 8.300 nan 0.000 0.475 191 D N 2.156 122.618 120.400 0.103 0.000 2.481 191 D HA 0.261 4.901 4.640 0.000 0.000 0.246 191 D C -1.020 175.153 176.300 -0.212 0.000 1.109 191 D CA -0.181 53.735 54.000 -0.141 0.000 0.845 191 D CB 2.157 42.844 40.800 -0.187 0.000 1.160 191 D HN 0.455 nan 8.370 nan 0.000 0.534 192 M N 3.418 122.843 119.600 -0.291 0.000 2.108 192 M HA 0.247 4.727 4.480 0.000 0.000 0.354 192 M C -1.491 174.615 176.300 -0.323 0.000 1.229 192 M CA -0.422 54.744 55.300 -0.223 0.000 1.081 192 M CB 0.492 32.980 32.600 -0.187 0.000 1.606 192 M HN 0.222 nan 8.290 nan 0.000 0.467 193 Y N 4.514 124.798 120.300 -0.027 0.000 2.335 193 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 193 Y C -0.082 175.804 175.900 -0.022 0.000 0.987 193 Y CA -0.741 57.341 58.100 -0.030 0.000 1.140 193 Y CB 1.306 39.753 38.460 -0.021 0.000 1.173 193 Y HN 0.498 nan 8.280 nan 0.000 0.486 194 V N 0.574 120.524 119.914 0.060 0.000 2.417 194 V HA 0.463 4.583 4.120 0.000 0.000 0.291 194 V C -0.737 175.335 176.094 -0.038 0.000 1.024 194 V CA -0.880 61.408 62.300 -0.019 0.000 0.861 194 V CB 1.183 32.977 31.823 -0.049 0.000 0.985 194 V HN 0.809 nan 8.190 nan 0.000 0.436 195 H N 3.916 122.887 119.070 -0.166 0.000 2.668 195 H HA 0.687 5.243 4.556 0.000 0.000 0.303 195 H C -0.681 174.536 175.328 -0.186 0.000 1.074 195 H CA 0.004 55.969 56.048 -0.137 0.000 1.406 195 H CB 1.315 31.007 29.762 -0.116 0.000 1.442 195 H HN 0.736 nan 8.280 nan 0.000 0.482 196 V N 5.662 125.213 119.914 -0.605 0.000 2.495 196 V HA 0.457 4.577 4.120 0.000 0.000 0.298 196 V C -0.158 175.589 176.094 -0.577 0.000 1.031 196 V CA -0.617 61.386 62.300 -0.495 0.000 0.871 196 V CB 1.907 33.527 31.823 -0.339 0.000 0.988 196 V HN 0.942 nan 8.190 nan 0.000 0.432 197 T N 2.707 116.999 114.554 -0.437 0.000 2.923 197 T HA 0.414 4.764 4.350 0.000 0.000 0.311 197 T C -0.248 174.296 174.700 -0.261 0.000 1.183 197 T CA -0.283 61.644 62.100 -0.288 0.000 1.020 197 T CB 1.532 70.322 68.868 -0.131 0.000 1.165 197 T HN 0.480 nan 8.240 nan 0.000 0.482 198 Y N 0.931 121.193 120.300 -0.064 0.000 2.466 198 Y HA 0.039 4.589 4.550 0.000 0.000 0.272 198 Y C 2.586 178.475 175.900 -0.019 0.000 1.169 198 Y CA 0.173 58.247 58.100 -0.042 0.000 1.285 198 Y CB 0.236 38.670 38.460 -0.043 0.000 1.078 198 Y HN 0.758 nan 8.280 nan 0.000 0.523 199 S N 0.041 115.805 115.700 0.107 0.000 2.500 199 S HA 0.188 4.658 4.470 0.000 0.000 0.210 199 S C 1.259 175.898 174.600 0.066 0.000 1.101 199 S CA 0.496 58.744 58.200 0.081 0.000 1.272 199 S CB -1.086 62.155 63.200 0.068 0.000 1.071 199 S HN 0.590 nan 8.310 nan 0.000 0.397 200 G N -0.543 108.287 108.800 0.051 0.000 2.907 200 G HA2 0.263 4.223 3.960 0.000 0.000 0.686 200 G HA3 0.263 4.223 3.960 0.000 0.000 0.686 200 G C -0.502 174.424 174.900 0.044 0.000 1.115 200 G CA -0.414 44.713 45.100 0.045 0.000 0.760 200 G HN 0.870 nan 8.290 nan 0.000 0.620 201 T N 0.000 114.580 114.554 0.043 0.000 3.816 201 T HA 0.000 4.350 4.350 0.000 0.000 0.228 201 T CA 0.000 62.123 62.100 0.039 0.000 1.349 201 T CB 0.000 68.893 68.868 0.041 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658