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 2h0r_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKTLIVVDMQ NDFISPLGSL TVPKGEELIN PISDLMQDAD RDWHRIVVTR DATA SEQUENCE DWHPSRHISF AKNHKDKEPY STYTYHSPRP GDDSTQEGIL WPVHCVKNTW DATA SEQUENCE GSQLVDQIMD QVVTKHIKIV DKGFLTDREY YSAFHDIWNF HKTDMNKYLE DATA SEQUENCE KHHTDEVYIV GVALEYCVKA TAISAAELGY KTTVLLDYTR PISDDPEVIN DATA SEQUENCE KVKEELKAHN INVVDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.433 176.300 0.221 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 K N 0.613 121.189 120.400 0.293 0.000 2.259 2 K HA 0.883 5.203 4.320 0.000 0.000 0.252 2 K C -0.779 176.078 176.600 0.429 0.000 0.936 2 K CA -0.632 55.895 56.287 0.398 0.000 0.810 2 K CB 2.361 35.114 32.500 0.421 0.000 1.143 2 K HN 0.598 nan 8.250 nan 0.000 0.427 3 T N 1.876 116.649 114.554 0.366 0.000 2.921 3 T HA 0.345 4.695 4.350 0.000 0.000 0.297 3 T C -1.622 173.036 174.700 -0.069 0.000 1.013 3 T CA -0.709 61.469 62.100 0.130 0.000 0.990 3 T CB 1.128 70.041 68.868 0.076 0.000 1.023 3 T HN 0.352 nan 8.240 nan 0.000 0.447 4 L N 4.299 125.237 121.223 -0.476 0.000 2.295 4 L HA 0.720 5.060 4.340 0.000 0.000 0.285 4 L C -1.235 175.419 176.870 -0.359 0.000 1.035 4 L CA -0.400 54.051 54.840 -0.648 0.000 0.806 4 L CB 0.638 41.864 42.059 -1.388 0.000 1.214 4 L HN 0.644 nan 8.230 nan 0.000 0.426 5 I N 5.923 126.358 120.570 -0.226 0.000 2.382 5 I HA 0.307 4.477 4.170 0.000 0.000 0.285 5 I C -0.775 175.252 176.117 -0.150 0.000 1.007 5 I CA -0.797 60.403 61.300 -0.167 0.000 1.142 5 I CB 1.713 39.653 38.000 -0.101 0.000 1.289 5 I HN 0.269 nan 8.210 nan 0.000 0.453 6 V N 7.493 127.310 119.914 -0.162 0.000 2.353 6 V HA 0.189 4.309 4.120 0.000 0.000 0.264 6 V C 0.236 176.274 176.094 -0.094 0.000 1.049 6 V CA -0.624 61.600 62.300 -0.127 0.000 0.896 6 V CB 1.144 32.884 31.823 -0.138 0.000 1.025 6 V HN 0.385 nan 8.190 nan 0.000 0.475 7 V N 4.849 124.724 119.914 -0.065 0.000 2.353 7 V HA 0.303 4.423 4.120 0.000 0.000 0.264 7 V C 0.151 176.220 176.094 -0.040 0.000 1.049 7 V CA -0.366 61.904 62.300 -0.050 0.000 0.896 7 V CB 0.298 32.100 31.823 -0.035 0.000 1.025 7 V HN 1.011 nan 8.190 nan 0.000 0.475 8 D N 3.757 124.149 120.400 -0.014 0.000 2.705 8 D HA -0.148 4.492 4.640 0.000 0.000 0.240 8 D C 0.056 176.422 176.300 0.110 0.000 1.137 8 D CA 0.668 54.713 54.000 0.076 0.000 0.677 8 D CB -0.353 40.507 40.800 0.100 0.000 1.049 8 D HN 0.340 nan 8.370 nan 0.000 0.427 9 M N 1.063 120.681 119.600 0.031 0.000 2.725 9 M HA 0.184 4.664 4.480 0.000 0.000 0.322 9 M C 0.294 176.589 176.300 -0.008 0.000 1.393 9 M CA 0.535 55.849 55.300 0.022 0.000 1.452 9 M CB 0.048 32.639 32.600 -0.015 0.000 1.242 9 M HN 0.050 nan 8.290 nan 0.000 0.487 10 Q N 0.551 120.371 119.800 0.033 0.000 2.389 10 Q HA 0.387 4.727 4.340 0.000 0.000 0.277 10 Q C 0.533 176.403 176.000 -0.216 0.000 1.082 10 Q CA -0.953 54.778 55.803 -0.119 0.000 0.810 10 Q CB 1.756 30.401 28.738 -0.154 0.000 1.374 10 Q HN 0.389 nan 8.270 nan 0.000 0.422 11 N N 1.242 119.685 118.700 -0.427 0.000 2.064 11 N HA -0.253 4.487 4.740 0.000 0.000 0.200 11 N C 0.709 175.994 175.510 -0.376 0.000 1.028 11 N CA 1.845 54.521 53.050 -0.623 0.000 0.880 11 N CB -0.193 37.323 38.487 -1.618 0.000 1.062 11 N HN 0.629 nan 8.380 nan 0.000 0.454 12 D N -0.780 119.363 120.400 -0.428 0.000 2.354 12 D HA -0.088 4.552 4.640 0.000 0.000 0.216 12 D C 1.198 177.320 176.300 -0.296 0.000 0.970 12 D CA 0.595 54.397 54.000 -0.329 0.000 0.905 12 D CB -0.037 40.514 40.800 -0.416 0.000 0.903 12 D HN 0.242 nan 8.370 nan 0.000 0.508 13 F N -0.393 119.498 119.950 -0.098 0.000 2.500 13 F HA 0.081 4.608 4.527 0.000 0.000 0.285 13 F C 2.108 177.882 175.800 -0.043 0.000 1.088 13 F CA -0.097 57.853 58.000 -0.085 0.000 1.432 13 F CB -0.046 38.891 39.000 -0.105 0.000 1.131 13 F HN -0.111 nan 8.300 nan 0.000 0.582 14 I N -1.190 119.460 120.570 0.133 0.000 2.729 14 I HA 0.023 4.193 4.170 0.000 0.000 0.256 14 I C 1.247 177.411 176.117 0.079 0.000 1.115 14 I CA 0.473 61.824 61.300 0.086 0.000 1.446 14 I CB -1.306 36.722 38.000 0.047 0.000 1.176 14 I HN -0.081 nan 8.210 nan 0.000 0.446 15 S N 2.337 118.084 115.700 0.079 0.000 2.562 15 S HA 0.098 4.568 4.470 0.000 0.000 0.281 15 S C -1.442 173.247 174.600 0.149 0.000 1.333 15 S CA -0.876 57.415 58.200 0.150 0.000 1.052 15 S CB 1.079 64.464 63.200 0.309 0.000 0.884 15 S HN -0.077 nan 8.310 nan 0.000 0.506 16 P HA -0.006 nan 4.420 nan 0.000 0.218 16 P C 0.754 178.117 177.300 0.104 0.000 1.149 16 P CA 1.002 64.160 63.100 0.097 0.000 0.817 16 P CB -0.024 31.718 31.700 0.069 0.000 0.785 17 L N -1.115 120.186 121.223 0.130 0.000 2.737 17 L HA 0.124 4.464 4.340 0.000 0.000 0.246 17 L C 1.192 178.205 176.870 0.237 0.000 1.153 17 L CA -0.406 54.493 54.840 0.098 0.000 0.920 17 L CB -1.210 40.815 42.059 -0.056 0.000 1.090 17 L HN -0.034 nan 8.230 nan 0.000 0.430 18 G N -0.502 108.436 108.800 0.230 0.000 2.395 18 G HA2 0.249 4.209 3.960 0.000 0.000 0.283 18 G HA3 0.249 4.209 3.960 0.000 0.000 0.283 18 G C 0.917 175.880 174.900 0.105 0.000 1.178 18 G CA -0.117 45.091 45.100 0.181 0.000 0.837 18 G HN 0.263 nan 8.290 nan 0.000 0.518 19 S N 0.782 116.521 115.700 0.066 0.000 2.561 19 S HA 0.050 4.520 4.470 0.000 0.000 0.225 19 S C 0.766 175.402 174.600 0.059 0.000 0.977 19 S CA 0.282 58.511 58.200 0.047 0.000 0.926 19 S CB 0.076 63.281 63.200 0.008 0.000 0.769 19 S HN 0.346 nan 8.310 nan 0.000 0.533 20 L N 2.236 123.485 121.223 0.043 0.000 2.804 20 L HA 0.382 4.722 4.340 0.000 0.000 0.294 20 L C -0.580 176.381 176.870 0.152 0.000 1.355 20 L CA 0.163 55.057 54.840 0.089 0.000 0.749 20 L CB 0.461 42.509 42.059 -0.018 0.000 1.103 20 L HN 0.014 nan 8.230 nan 0.000 0.542 21 T N 0.262 114.896 114.554 0.133 0.000 2.792 21 T HA 0.194 4.544 4.350 0.000 0.000 0.286 21 T C 0.489 175.270 174.700 0.135 0.000 0.970 21 T CA 0.027 62.206 62.100 0.132 0.000 1.187 21 T CB 0.435 69.367 68.868 0.107 0.000 0.915 21 T HN 0.080 nan 8.240 nan 0.000 0.529 22 V N 7.520 127.514 119.914 0.132 0.000 2.555 22 V HA 0.170 4.290 4.120 0.000 0.000 0.286 22 V C -1.823 174.314 176.094 0.072 0.000 1.044 22 V CA -1.951 60.403 62.300 0.091 0.000 1.026 22 V CB 0.319 32.172 31.823 0.050 0.000 0.981 22 V HN 0.690 nan 8.190 nan 0.000 0.480 23 P HA 0.046 nan 4.420 nan 0.000 0.258 23 P C 0.406 177.728 177.300 0.036 0.000 1.172 23 P CA 0.280 63.409 63.100 0.048 0.000 0.762 23 P CB 0.034 31.760 31.700 0.043 0.000 0.764 24 K N 1.566 121.986 120.400 0.034 0.000 3.363 24 K HA -0.229 4.091 4.320 0.000 0.000 0.313 24 K C 1.485 178.099 176.600 0.025 0.000 1.259 24 K CA 0.981 57.282 56.287 0.025 0.000 0.942 24 K CB -2.091 30.418 32.500 0.015 0.000 1.229 24 K HN 0.691 nan 8.250 nan 0.000 0.440 25 G N 0.962 109.783 108.800 0.034 0.000 2.498 25 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 25 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 25 G C 1.054 175.976 174.900 0.037 0.000 1.119 25 G CA 1.079 46.200 45.100 0.034 0.000 0.766 25 G HN 0.540 nan 8.290 nan 0.000 0.552 26 E N 0.451 120.675 120.200 0.039 0.000 2.153 26 E HA -0.125 4.225 4.350 0.000 0.000 0.194 26 E C 2.162 178.781 176.600 0.031 0.000 0.988 26 E CA 1.006 57.429 56.400 0.039 0.000 0.811 26 E CB -0.066 29.659 29.700 0.042 0.000 0.746 26 E HN 0.595 nan 8.360 nan 0.000 0.466 27 E N -0.165 120.049 120.200 0.023 0.000 2.338 27 E HA -0.122 4.228 4.350 0.000 0.000 0.197 27 E C 1.691 178.302 176.600 0.019 0.000 1.007 27 E CA 0.416 56.825 56.400 0.015 0.000 0.849 27 E CB 0.086 29.787 29.700 0.002 0.000 0.774 27 E HN 0.360 nan 8.360 nan 0.000 0.506 28 L N 0.478 121.719 121.223 0.029 0.000 2.418 28 L HA -0.025 4.315 4.340 0.000 0.000 0.218 28 L C 2.078 178.990 176.870 0.070 0.000 1.125 28 L CA 0.289 55.161 54.840 0.053 0.000 0.835 28 L CB -0.213 41.881 42.059 0.058 0.000 0.953 28 L HN 0.218 nan 8.230 nan 0.000 0.454 29 I N 0.331 120.929 120.570 0.047 0.000 2.163 29 I HA -0.323 3.847 4.170 0.000 0.000 0.243 29 I C 1.993 178.139 176.117 0.048 0.000 1.085 29 I CA 1.478 62.801 61.300 0.038 0.000 1.347 29 I CB -0.467 37.548 38.000 0.025 0.000 1.044 29 I HN 0.381 nan 8.210 nan 0.000 0.408 30 N N 0.663 119.394 118.700 0.051 0.000 2.173 30 N HA -0.057 4.683 4.740 0.000 0.000 0.184 30 N C -0.819 174.746 175.510 0.091 0.000 1.025 30 N CA 1.089 54.172 53.050 0.056 0.000 0.852 30 N CB -1.707 36.805 38.487 0.042 0.000 0.998 30 N HN 0.285 nan 8.380 nan 0.000 0.427 31 P HA -0.067 nan 4.420 nan 0.000 0.217 31 P C 1.499 178.999 177.300 0.334 0.000 1.150 31 P CA 1.036 64.275 63.100 0.233 0.000 0.832 31 P CB 0.111 31.912 31.700 0.168 0.000 0.787 32 I N -0.117 120.611 120.570 0.265 0.000 2.179 32 I HA -0.210 3.960 4.170 0.000 0.000 0.242 32 I C 2.784 178.929 176.117 0.046 0.000 1.088 32 I CA 1.678 63.050 61.300 0.120 0.000 1.357 32 I CB -0.858 37.192 38.000 0.084 0.000 1.051 32 I HN 0.016 nan 8.210 nan 0.000 0.409 33 S N 0.405 116.136 115.700 0.052 0.000 2.383 33 S HA -0.228 4.242 4.470 0.000 0.000 0.229 33 S C 1.693 176.318 174.600 0.042 0.000 1.030 33 S CA 1.869 60.086 58.200 0.028 0.000 1.002 33 S CB -0.319 62.896 63.200 0.025 0.000 0.829 33 S HN 0.366 nan 8.310 nan 0.000 0.467 34 D N 0.986 121.427 120.400 0.069 0.000 2.084 34 D HA -0.048 4.592 4.640 0.000 0.000 0.196 34 D C 1.887 178.238 176.300 0.085 0.000 0.985 34 D CA 0.856 54.901 54.000 0.074 0.000 0.826 34 D CB -0.722 40.133 40.800 0.090 0.000 0.978 34 D HN 0.355 nan 8.370 nan 0.000 0.456 35 L N 0.475 121.753 121.223 0.091 0.000 2.263 35 L HA -0.140 4.200 4.340 0.000 0.000 0.216 35 L C 2.059 179.064 176.870 0.224 0.000 1.111 35 L CA 1.352 56.247 54.840 0.092 0.000 0.773 35 L CB -0.378 41.609 42.059 -0.121 0.000 0.906 35 L HN 0.016 nan 8.230 nan 0.000 0.439 36 M N -1.946 117.718 119.600 0.107 0.000 2.349 36 M HA -0.139 4.341 4.480 0.000 0.000 0.266 36 M C 1.852 178.263 176.300 0.186 0.000 1.076 36 M CA 1.313 56.664 55.300 0.087 0.000 1.126 36 M CB 0.021 32.603 32.600 -0.029 0.000 1.392 36 M HN 0.243 nan 8.290 nan 0.000 0.440 37 Q N -0.427 119.454 119.800 0.134 0.000 2.378 37 Q HA 0.026 4.366 4.340 0.000 0.000 0.216 37 Q C 0.180 176.221 176.000 0.069 0.000 0.892 37 Q CA 0.044 55.907 55.803 0.100 0.000 0.931 37 Q CB 0.277 29.047 28.738 0.052 0.000 1.086 37 Q HN 0.181 nan 8.270 nan 0.000 0.528 38 D N 0.714 121.150 120.400 0.060 0.000 2.659 38 D HA -0.095 4.545 4.640 0.000 0.000 0.264 38 D C 0.642 176.861 176.300 -0.135 0.000 1.329 38 D CA 0.336 54.317 54.000 -0.031 0.000 0.963 38 D CB 0.621 41.399 40.800 -0.037 0.000 1.136 38 D HN 0.297 nan 8.370 nan 0.000 0.554 39 A N 4.357 127.117 122.820 -0.100 0.000 2.015 39 A HA -0.169 4.151 4.320 0.000 0.000 0.219 39 A C 1.741 179.211 177.584 -0.189 0.000 1.163 39 A CA 0.965 52.930 52.037 -0.120 0.000 0.646 39 A CB 0.011 18.974 19.000 -0.062 0.000 0.806 39 A HN 0.524 nan 8.150 nan 0.000 0.448 40 D N -0.077 120.207 120.400 -0.193 0.000 2.178 40 D HA -0.120 4.520 4.640 0.000 0.000 0.201 40 D C 1.883 177.976 176.300 -0.346 0.000 0.980 40 D CA 0.680 54.554 54.000 -0.210 0.000 0.842 40 D CB -0.291 40.415 40.800 -0.156 0.000 0.948 40 D HN 0.223 nan 8.370 nan 0.000 0.472 41 R N 0.588 120.753 120.500 -0.558 0.000 2.193 41 R HA -0.084 4.256 4.340 0.000 0.000 0.229 41 R C -0.003 175.675 176.300 -1.036 0.000 1.110 41 R CA 0.387 55.872 56.100 -1.025 0.000 0.988 41 R CB -0.562 28.697 30.300 -1.734 0.000 0.871 41 R HN 0.138 nan 8.270 nan 0.000 0.458 42 D N -1.002 119.018 120.400 -0.633 0.000 2.716 42 D HA -0.156 4.484 4.640 0.000 0.000 0.239 42 D C -1.195 175.017 176.300 -0.146 0.000 1.125 42 D CA 0.490 54.307 54.000 -0.305 0.000 0.681 42 D CB -1.046 39.637 40.800 -0.195 0.000 1.070 42 D HN 0.310 nan 8.370 nan 0.000 0.432 43 W N 0.235 121.519 121.300 -0.027 0.000 2.605 43 W HA 0.200 4.860 4.660 0.000 0.000 0.327 43 W C 1.779 178.324 176.519 0.044 0.000 1.332 43 W CA -1.078 56.260 57.345 -0.011 0.000 1.403 43 W CB 0.318 29.747 29.460 -0.051 0.000 1.452 43 W HN 0.286 nan 8.180 nan 0.000 0.503 44 H N 2.307 121.534 119.070 0.262 0.000 2.395 44 H HA 0.113 4.669 4.556 0.000 0.000 0.299 44 H C 0.596 175.973 175.328 0.081 0.000 1.070 44 H CA 1.513 57.645 56.048 0.140 0.000 1.356 44 H CB 0.368 30.209 29.762 0.131 0.000 1.401 44 H HN 0.059 nan 8.280 nan 0.000 0.524 45 R N -0.018 120.503 120.500 0.036 0.000 2.668 45 R HA 0.364 4.704 4.340 0.000 0.000 0.272 45 R C -1.233 175.018 176.300 -0.081 0.000 1.019 45 R CA -0.742 55.306 56.100 -0.087 0.000 0.894 45 R CB 1.622 31.852 30.300 -0.116 0.000 1.228 45 R HN 0.140 nan 8.270 nan 0.000 0.460 46 I N 1.239 121.736 120.570 -0.122 0.000 2.493 46 I HA 0.549 4.719 4.170 0.000 0.000 0.298 46 I C -0.259 175.766 176.117 -0.154 0.000 0.998 46 I CA -1.087 60.082 61.300 -0.218 0.000 1.137 46 I CB 2.181 40.028 38.000 -0.254 0.000 1.310 46 I HN 0.015 nan 8.210 nan 0.000 0.445 47 V N 5.663 125.464 119.914 -0.189 0.000 2.709 47 V HA 0.473 4.593 4.120 0.000 0.000 0.308 47 V C -0.478 175.494 176.094 -0.204 0.000 1.062 47 V CA -0.757 61.424 62.300 -0.199 0.000 0.901 47 V CB 2.432 34.147 31.823 -0.181 0.000 1.003 47 V HN 0.517 nan 8.190 nan 0.000 0.425 48 V N 1.443 121.233 119.914 -0.206 0.000 2.459 48 V HA 0.881 5.001 4.120 0.000 0.000 0.295 48 V C 0.074 176.057 176.094 -0.184 0.000 1.029 48 V CA -0.350 61.842 62.300 -0.180 0.000 0.874 48 V CB 1.524 33.247 31.823 -0.166 0.000 0.985 48 V HN 0.982 nan 8.190 nan 0.000 0.438 49 T N 2.399 116.865 114.554 -0.148 0.000 2.867 49 T HA 0.650 5.000 4.350 0.000 0.000 0.282 49 T C -0.332 174.305 174.700 -0.105 0.000 1.000 49 T CA -0.718 61.302 62.100 -0.134 0.000 1.042 49 T CB 1.574 70.381 68.868 -0.101 0.000 0.973 49 T HN 1.034 nan 8.240 nan 0.000 0.465 50 R N 2.768 123.197 120.500 -0.118 0.000 2.507 50 R HA 0.220 4.560 4.340 0.000 0.000 0.298 50 R C -1.400 174.872 176.300 -0.046 0.000 1.087 50 R CA -0.548 55.496 56.100 -0.094 0.000 0.917 50 R CB 1.198 31.375 30.300 -0.204 0.000 1.173 50 R HN 0.826 nan 8.270 nan 0.000 0.472 51 D N 3.045 123.436 120.400 -0.015 0.000 2.472 51 D HA -0.113 4.527 4.640 0.000 0.000 0.248 51 D C -0.675 175.536 176.300 -0.147 0.000 1.174 51 D CA 0.813 54.737 54.000 -0.126 0.000 0.883 51 D CB 0.392 41.147 40.800 -0.075 0.000 1.149 51 D HN 0.522 nan 8.370 nan 0.000 0.488 52 W N 6.801 127.804 121.300 -0.494 0.000 1.506 52 W HA 0.078 4.738 4.660 0.000 0.000 0.296 52 W C -0.608 175.684 176.519 -0.378 0.000 0.847 52 W CA -0.648 56.467 57.345 -0.383 0.000 2.203 52 W CB 0.200 29.518 29.460 -0.237 0.000 2.219 52 W HN 0.466 nan 8.180 nan 0.000 0.464 53 H N 2.080 120.925 119.070 -0.376 0.000 2.707 53 H HA 0.166 4.722 4.556 0.000 0.000 0.359 53 H C -1.845 173.207 175.328 -0.459 0.000 1.113 53 H CA -1.722 54.077 56.048 -0.416 0.000 1.422 53 H CB 0.185 29.698 29.762 -0.416 0.000 1.443 53 H HN 0.070 nan 8.280 nan 0.000 0.591 54 P HA 0.013 nan 4.420 nan 0.000 0.276 54 P C 0.582 177.854 177.300 -0.047 0.000 1.244 54 P CA -0.330 62.640 63.100 -0.216 0.000 0.801 54 P CB 0.822 32.422 31.700 -0.167 0.000 1.006 55 S N 1.714 117.389 115.700 -0.042 0.000 2.465 55 S HA -0.131 4.339 4.470 0.000 0.000 0.241 55 S C 1.174 175.854 174.600 0.133 0.000 1.000 55 S CA 0.703 58.944 58.200 0.070 0.000 0.964 55 S CB -0.637 62.554 63.200 -0.016 0.000 0.763 55 S HN 0.393 nan 8.310 nan 0.000 0.512 56 R N 0.565 121.076 120.500 0.019 0.000 2.427 56 R HA 0.254 4.594 4.340 0.000 0.000 0.262 56 R C 0.280 176.494 176.300 -0.143 0.000 0.943 56 R CA -0.229 55.851 56.100 -0.033 0.000 1.081 56 R CB -0.571 29.691 30.300 -0.063 0.000 1.166 56 R HN 0.595 nan 8.270 nan 0.000 0.534 57 H N 1.056 119.886 119.070 -0.399 0.000 2.929 57 H HA -0.024 4.532 4.556 0.000 0.000 0.358 57 H C 1.135 176.101 175.328 -0.604 0.000 1.111 57 H CA 0.777 56.421 56.048 -0.674 0.000 1.409 57 H CB 1.099 30.123 29.762 -1.231 0.000 1.373 57 H HN 0.046 nan 8.280 nan 0.000 0.610 58 I N 2.563 122.765 120.570 -0.614 0.000 2.761 58 I HA -0.206 3.964 4.170 0.000 0.000 0.261 58 I C 2.065 178.219 176.117 0.062 0.000 1.198 58 I CA 1.024 62.201 61.300 -0.204 0.000 1.482 58 I CB -0.021 37.944 38.000 -0.058 0.000 1.100 58 I HN 0.568 nan 8.210 nan 0.000 0.445 59 S N 0.293 116.078 115.700 0.141 0.000 2.489 59 S HA 0.029 4.499 4.470 0.000 0.000 0.228 59 S C 0.594 175.371 174.600 0.294 0.000 0.995 59 S CA -0.124 58.227 58.200 0.251 0.000 0.934 59 S CB -0.564 62.827 63.200 0.319 0.000 0.771 59 S HN 0.167 nan 8.310 nan 0.000 0.522 60 F N 2.208 122.242 119.950 0.140 0.000 2.467 60 F HA 0.619 5.146 4.527 0.000 0.000 0.362 60 F C 1.453 177.293 175.800 0.067 0.000 1.090 60 F CA -1.727 56.322 58.000 0.082 0.000 1.202 60 F CB 0.116 39.122 39.000 0.010 0.000 1.113 60 F HN 0.162 nan 8.300 nan 0.000 0.541 61 A N 3.348 126.309 122.820 0.234 0.000 2.168 61 A HA -0.109 4.211 4.320 0.000 0.000 0.215 61 A C 2.277 179.939 177.584 0.129 0.000 1.152 61 A CA 0.860 52.979 52.037 0.137 0.000 0.716 61 A CB -0.617 18.421 19.000 0.064 0.000 0.794 61 A HN 0.795 nan 8.150 nan 0.000 0.465 62 K N 0.199 120.680 120.400 0.134 0.000 2.097 62 K HA -0.092 4.228 4.320 0.000 0.000 0.205 62 K C 0.403 177.040 176.600 0.063 0.000 1.050 62 K CA 1.214 57.550 56.287 0.083 0.000 0.938 62 K CB -0.093 32.437 32.500 0.051 0.000 0.718 62 K HN 0.399 nan 8.250 nan 0.000 0.442 63 N N 0.779 119.516 118.700 0.062 0.000 2.322 63 N HA -0.020 4.720 4.740 0.000 0.000 0.216 63 N C -0.835 174.491 175.510 -0.307 0.000 1.144 63 N CA 0.389 53.383 53.050 -0.094 0.000 0.830 63 N CB 0.324 38.738 38.487 -0.122 0.000 1.034 63 N HN 0.200 nan 8.380 nan 0.000 0.484 64 H N 0.064 119.122 119.070 -0.020 0.000 3.177 64 H HA 0.218 4.774 4.556 0.000 0.000 0.314 64 H C -0.405 174.926 175.328 0.005 0.000 1.059 64 H CA -0.586 55.443 56.048 -0.032 0.000 1.515 64 H CB 1.379 31.076 29.762 -0.108 0.000 1.672 64 H HN -0.128 nan 8.280 nan 0.000 0.514 65 K N 1.581 122.047 120.400 0.110 0.000 2.258 65 K HA 0.018 4.338 4.320 0.000 0.000 0.264 65 K C 0.466 177.118 176.600 0.086 0.000 1.007 65 K CA 0.230 56.563 56.287 0.078 0.000 0.941 65 K CB 0.352 32.881 32.500 0.049 0.000 0.966 65 K HN 0.589 nan 8.250 nan 0.000 0.480 66 D N 1.553 121.991 120.400 0.065 0.000 2.945 66 D HA -0.186 4.454 4.640 0.000 0.000 0.225 66 D C -1.082 175.256 176.300 0.063 0.000 1.158 66 D CA 1.192 55.227 54.000 0.058 0.000 0.805 66 D CB -0.412 40.419 40.800 0.052 0.000 1.098 66 D HN 0.466 nan 8.370 nan 0.000 0.426 67 K N 0.657 121.100 120.400 0.071 0.000 2.695 67 K HA 0.161 4.481 4.320 0.000 0.000 0.255 67 K C -0.310 176.329 176.600 0.065 0.000 1.016 67 K CA -0.703 55.624 56.287 0.067 0.000 0.928 67 K CB 1.935 34.478 32.500 0.071 0.000 1.235 67 K HN -0.141 nan 8.250 nan 0.000 0.467 68 E N 1.852 122.089 120.200 0.062 0.000 2.371 68 E HA 0.245 4.595 4.350 0.000 0.000 0.257 68 E C -2.368 174.274 176.600 0.070 0.000 1.134 68 E CA -2.454 53.988 56.400 0.069 0.000 0.919 68 E CB -0.053 29.693 29.700 0.076 0.000 1.025 68 E HN 0.239 nan 8.360 nan 0.000 0.438 69 P HA -0.082 nan 4.420 nan 0.000 0.266 69 P C -0.472 176.887 177.300 0.099 0.000 1.193 69 P CA 0.716 63.822 63.100 0.010 0.000 0.770 69 P CB 0.060 31.762 31.700 0.002 0.000 0.836 70 Y N -1.938 118.368 120.300 0.009 0.000 4.766 70 Y HA -0.292 4.258 4.550 0.000 0.000 0.289 70 Y C 1.060 176.925 175.900 -0.058 0.000 0.965 70 Y CA 1.041 59.118 58.100 -0.039 0.000 1.738 70 Y CB -2.227 36.237 38.460 0.006 0.000 1.062 70 Y HN 0.409 nan 8.280 nan 0.000 0.440 71 S N 0.670 116.411 115.700 0.068 0.000 2.593 71 S HA 0.459 4.929 4.470 0.000 0.000 0.269 71 S C 0.345 174.936 174.600 -0.015 0.000 1.334 71 S CA -0.153 58.067 58.200 0.033 0.000 1.015 71 S CB 1.673 64.895 63.200 0.036 0.000 0.912 71 S HN 0.196 nan 8.310 nan 0.000 0.541 72 T N 2.335 116.882 114.554 -0.011 0.000 2.856 72 T HA 0.372 4.722 4.350 0.000 0.000 0.292 72 T C -0.993 173.693 174.700 -0.023 0.000 0.980 72 T CA 0.027 62.107 62.100 -0.033 0.000 1.091 72 T CB 0.098 68.948 68.868 -0.031 0.000 0.936 72 T HN 0.600 nan 8.240 nan 0.000 0.503 73 Y N 1.351 121.504 120.300 -0.246 0.000 2.485 73 Y HA 0.422 4.972 4.550 0.000 0.000 0.345 73 Y C 0.008 175.719 175.900 -0.317 0.000 0.998 73 Y CA -0.932 56.963 58.100 -0.342 0.000 1.059 73 Y CB 1.671 39.793 38.460 -0.563 0.000 1.234 73 Y HN 0.564 nan 8.280 nan 0.000 0.461 74 T N 5.166 119.223 114.554 -0.828 0.000 2.762 74 T HA 0.285 4.635 4.350 0.000 0.000 0.303 74 T C -0.971 173.503 174.700 -0.377 0.000 0.977 74 T CA -0.214 61.586 62.100 -0.499 0.000 0.961 74 T CB -0.639 67.992 68.868 -0.395 0.000 0.944 74 T HN 0.414 nan 8.240 nan 0.000 0.481 75 Y N 2.573 122.916 120.300 0.072 0.000 2.359 75 Y HA 0.227 4.777 4.550 0.000 0.000 0.334 75 Y C 1.108 177.231 175.900 0.372 0.000 1.058 75 Y CA -0.654 57.662 58.100 0.360 0.000 1.244 75 Y CB 0.508 39.186 38.460 0.364 0.000 1.187 75 Y HN 0.629 nan 8.280 nan 0.000 0.510 76 H N 0.464 119.846 119.070 0.520 0.000 2.481 76 H HA 0.173 4.729 4.556 0.000 0.000 0.339 76 H C -0.165 175.177 175.328 0.022 0.000 1.131 76 H CA -0.530 55.688 56.048 0.283 0.000 1.301 76 H CB 1.356 31.205 29.762 0.145 0.000 1.476 76 H HN 0.472 nan 8.280 nan 0.000 0.529 77 S N 2.693 118.229 115.700 -0.273 0.000 2.533 77 S HA 0.053 4.523 4.470 0.000 0.000 0.282 77 S C -1.499 172.869 174.600 -0.387 0.000 1.304 77 S CA -1.147 56.515 58.200 -0.898 0.000 1.063 77 S CB 0.310 63.172 63.200 -0.564 0.000 0.881 77 S HN 0.603 nan 8.310 nan 0.000 0.493 78 P HA 0.104 nan 4.420 nan 0.000 0.257 78 P C -0.092 177.121 177.300 -0.144 0.000 1.281 78 P CA -0.088 62.919 63.100 -0.154 0.000 0.826 78 P CB 0.003 31.651 31.700 -0.087 0.000 1.237 79 R N 2.168 122.543 120.500 -0.209 0.000 2.248 79 R HA 0.342 4.682 4.340 0.000 0.000 0.328 79 R C -2.406 173.773 176.300 -0.201 0.000 1.067 79 R CA -2.153 53.740 56.100 -0.345 0.000 0.924 79 R CB -0.571 29.317 30.300 -0.687 0.000 1.013 79 R HN -0.066 nan 8.270 nan 0.000 0.454 80 P HA 0.103 nan 4.420 nan 0.000 0.262 80 P C 0.303 177.547 177.300 -0.094 0.000 1.182 80 P CA 1.113 64.150 63.100 -0.104 0.000 0.761 80 P CB 1.007 32.653 31.700 -0.091 0.000 0.795 81 G N 3.517 112.280 108.800 -0.062 0.000 3.138 81 G HA2 -0.228 3.732 3.960 0.000 0.000 0.247 81 G HA3 -0.228 3.732 3.960 0.000 0.000 0.247 81 G C -0.262 174.620 174.900 -0.030 0.000 1.642 81 G CA 0.054 45.127 45.100 -0.044 0.000 1.087 81 G HN 0.793 nan 8.290 nan 0.000 0.558 82 D N 2.343 122.725 120.400 -0.030 0.000 2.877 82 D HA 0.291 4.931 4.640 0.000 0.000 0.220 82 D C 1.002 177.302 176.300 0.001 0.000 1.089 82 D CA 1.427 55.426 54.000 -0.001 0.000 0.811 82 D CB 0.382 41.192 40.800 0.016 0.000 1.162 82 D HN 0.667 nan 8.370 nan 0.000 0.513 83 D N 0.578 120.997 120.400 0.031 0.000 2.498 83 D HA 0.038 4.678 4.640 0.000 0.000 0.223 83 D C 0.411 176.755 176.300 0.074 0.000 1.125 83 D CA 0.013 54.047 54.000 0.057 0.000 0.835 83 D CB -0.518 40.329 40.800 0.077 0.000 1.086 83 D HN 0.361 nan 8.370 nan 0.000 0.510 84 S N 0.384 116.130 115.700 0.077 0.000 2.563 84 S HA 0.318 4.788 4.470 0.000 0.000 0.269 84 S C 0.575 175.283 174.600 0.181 0.000 1.364 84 S CA 0.183 58.445 58.200 0.103 0.000 1.010 84 S CB 0.343 63.620 63.200 0.127 0.000 0.877 84 S HN 0.478 nan 8.310 nan 0.000 0.549 85 T N -0.806 113.844 114.554 0.161 0.000 2.916 85 T HA 0.654 5.004 4.350 0.000 0.000 0.292 85 T C -1.016 173.787 174.700 0.173 0.000 1.064 85 T CA -0.987 61.232 62.100 0.199 0.000 1.011 85 T CB 1.488 70.269 68.868 -0.144 0.000 1.152 85 T HN 0.777 nan 8.240 nan 0.000 0.510 86 Q N -0.023 119.861 119.800 0.140 0.000 2.423 86 Q HA 0.529 4.869 4.340 0.000 0.000 0.278 86 Q C -1.388 174.653 176.000 0.068 0.000 1.097 86 Q CA -0.919 54.883 55.803 -0.003 0.000 0.809 86 Q CB 2.714 31.291 28.738 -0.269 0.000 1.391 86 Q HN 0.704 nan 8.270 nan 0.000 0.428 87 E N 0.003 120.226 120.200 0.039 0.000 2.227 87 E HA 0.556 4.906 4.350 0.000 0.000 0.282 87 E C -1.000 175.659 176.600 0.099 0.000 1.015 87 E CA -0.004 56.412 56.400 0.026 0.000 0.823 87 E CB 1.324 31.023 29.700 -0.000 0.000 1.081 87 E HN 0.680 nan 8.360 nan 0.000 0.396 88 G N 3.147 111.973 108.800 0.043 0.000 2.574 88 G HA2 0.505 4.465 3.960 0.000 0.000 0.299 88 G HA3 0.505 4.465 3.960 0.000 0.000 0.299 88 G C -1.089 173.786 174.900 -0.041 0.000 1.298 88 G CA -0.662 44.504 45.100 0.111 0.000 0.952 88 G HN 0.437 nan 8.290 nan 0.000 0.477 89 I N 1.340 121.844 120.570 -0.109 0.000 2.331 89 I HA 0.242 4.412 4.170 0.000 0.000 0.292 89 I C 0.123 175.927 176.117 -0.522 0.000 0.998 89 I CA -0.384 60.692 61.300 -0.373 0.000 1.267 89 I CB 1.292 38.897 38.000 -0.657 0.000 1.386 89 I HN 0.229 nan 8.210 nan 0.000 0.476 90 L N 6.471 127.481 121.223 -0.355 0.000 2.385 90 L HA 0.142 4.482 4.340 0.000 0.000 0.281 90 L C -0.254 176.436 176.870 -0.299 0.000 1.106 90 L CA -0.284 54.406 54.840 -0.250 0.000 0.856 90 L CB 0.031 42.003 42.059 -0.146 0.000 1.186 90 L HN 0.478 nan 8.230 nan 0.000 0.453 91 W N 5.116 126.449 121.300 0.055 0.000 2.129 91 W HA 0.327 4.987 4.660 0.000 0.000 0.349 91 W C -1.881 174.650 176.519 0.020 0.000 1.279 91 W CA -1.646 55.693 57.345 -0.011 0.000 1.306 91 W CB -0.254 29.366 29.460 0.266 0.000 1.140 91 W HN 0.271 nan 8.180 nan 0.000 0.613 92 P HA 0.086 nan 4.420 nan 0.000 0.276 92 P C -0.719 176.596 177.300 0.026 0.000 1.252 92 P CA -0.524 62.625 63.100 0.081 0.000 0.802 92 P CB 0.330 32.048 31.700 0.030 0.000 1.035 93 V N 2.590 122.301 119.914 -0.338 0.000 2.625 93 V HA 0.048 4.168 4.120 0.000 0.000 0.305 93 V C 0.672 176.431 176.094 -0.558 0.000 1.055 93 V CA 0.905 62.616 62.300 -0.981 0.000 1.209 93 V CB -1.656 29.770 31.823 -0.661 0.000 0.877 93 V HN 0.783 nan 8.190 nan 0.000 0.489 94 H N 1.904 120.555 119.070 -0.698 0.000 3.079 94 H HA 0.257 4.813 4.556 0.000 0.000 0.356 94 H C 0.010 175.219 175.328 -0.199 0.000 1.221 94 H CA -0.530 55.324 56.048 -0.324 0.000 1.185 94 H CB 0.983 30.584 29.762 -0.268 0.000 1.882 94 H HN 0.665 nan 8.280 nan 0.000 0.543 95 C N 1.179 120.345 119.300 -0.224 0.000 4.331 95 C HA -0.176 4.284 4.460 0.000 0.000 0.293 95 C C 0.973 175.792 174.990 -0.285 0.000 1.436 95 C CA 0.399 59.249 59.018 -0.280 0.000 1.993 95 C CB -3.129 24.410 27.740 -0.335 0.000 1.266 95 C HN 0.594 nan 8.230 nan 0.000 0.795 96 V N 2.308 122.083 119.914 -0.231 0.000 2.584 96 V HA 0.001 4.121 4.120 0.000 0.000 0.303 96 V C 1.201 177.006 176.094 -0.481 0.000 1.035 96 V CA 0.833 62.979 62.300 -0.257 0.000 1.172 96 V CB 0.359 32.077 31.823 -0.175 0.000 0.896 96 V HN 0.666 nan 8.190 nan 0.000 0.486 97 K N 4.545 124.452 120.400 -0.821 0.000 2.530 97 K HA -0.062 4.258 4.320 0.000 0.000 0.280 97 K C 0.508 176.644 176.600 -0.772 0.000 1.004 97 K CA 0.608 56.004 56.287 -1.485 0.000 1.071 97 K CB -0.514 30.947 32.500 -1.731 0.000 0.876 97 K HN 0.767 nan 8.250 nan 0.000 0.487 98 N N -1.041 117.311 118.700 -0.579 0.000 2.708 98 N HA -0.259 4.481 4.740 0.000 0.000 0.251 98 N C -0.566 174.894 175.510 -0.084 0.000 1.123 98 N CA 1.610 54.595 53.050 -0.109 0.000 0.739 98 N CB -1.702 36.760 38.487 -0.041 0.000 1.113 98 N HN 0.956 nan 8.380 nan 0.000 0.561 99 T N -5.352 109.129 114.554 -0.121 0.000 2.881 99 T HA 0.300 4.651 4.350 0.000 0.000 0.278 99 T C 0.963 175.691 174.700 0.047 0.000 0.982 99 T CA -0.387 61.699 62.100 -0.024 0.000 0.989 99 T CB 1.382 70.224 68.868 -0.044 0.000 1.058 99 T HN 0.324 nan 8.240 nan 0.000 0.529 100 W N 1.648 122.908 121.300 -0.066 0.000 2.332 100 W HA 0.001 4.661 4.660 0.000 0.000 0.321 100 W C 2.359 178.841 176.519 -0.062 0.000 1.219 100 W CA 2.323 59.638 57.345 -0.051 0.000 1.277 100 W CB -1.085 28.346 29.460 -0.050 0.000 1.161 100 W HN 0.914 nan 8.180 nan 0.000 0.476 101 G N 0.022 108.846 108.800 0.041 0.000 2.556 101 G HA2 -0.469 3.491 3.960 0.000 0.000 0.220 101 G HA3 -0.469 3.491 3.960 0.000 0.000 0.220 101 G C 1.574 176.243 174.900 -0.386 0.000 1.156 101 G CA 2.361 47.300 45.100 -0.268 0.000 0.766 101 G HN 0.484 nan 8.290 nan 0.000 0.583 102 S N -0.330 115.228 115.700 -0.237 0.000 2.500 102 S HA 0.055 4.525 4.470 0.000 0.000 0.239 102 S C 1.201 175.756 174.600 -0.076 0.000 0.989 102 S CA 0.666 58.781 58.200 -0.142 0.000 0.951 102 S CB -0.132 63.021 63.200 -0.079 0.000 0.759 102 S HN 0.564 nan 8.310 nan 0.000 0.523 103 Q N 0.403 120.074 119.800 -0.216 0.000 2.443 103 Q HA 0.504 4.844 4.340 0.000 0.000 0.232 103 Q C -0.543 175.324 176.000 -0.223 0.000 1.026 103 Q CA -0.214 55.476 55.803 -0.188 0.000 0.924 103 Q CB 0.609 29.186 28.738 -0.268 0.000 1.256 103 Q HN 0.440 nan 8.270 nan 0.000 0.519 104 L N 1.286 122.411 121.223 -0.163 0.000 2.371 104 L HA 0.218 4.558 4.340 0.000 0.000 0.272 104 L C -0.427 176.348 176.870 -0.159 0.000 1.124 104 L CA -0.939 53.810 54.840 -0.151 0.000 0.816 104 L CB 0.792 42.776 42.059 -0.126 0.000 1.129 104 L HN 0.427 nan 8.230 nan 0.000 0.448 105 V N -0.438 119.390 119.914 -0.144 0.000 2.678 105 V HA -0.145 3.975 4.120 0.000 0.000 0.304 105 V C 0.724 176.775 176.094 -0.073 0.000 1.086 105 V CA 0.032 62.267 62.300 -0.109 0.000 1.246 105 V CB -0.262 31.525 31.823 -0.060 0.000 0.861 105 V HN 0.813 nan 8.190 nan 0.000 0.491 106 D N 2.291 122.661 120.400 -0.050 0.000 2.170 106 D HA -0.268 4.372 4.640 0.000 0.000 0.193 106 D C 1.908 178.191 176.300 -0.029 0.000 1.004 106 D CA 2.187 56.169 54.000 -0.030 0.000 0.860 106 D CB -0.030 40.773 40.800 0.004 0.000 0.931 106 D HN 0.871 nan 8.370 nan 0.000 0.448 107 Q N 0.247 120.034 119.800 -0.020 0.000 2.002 107 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 107 Q C 1.980 177.960 176.000 -0.033 0.000 0.988 107 Q CA 1.429 57.221 55.803 -0.018 0.000 0.843 107 Q CB -0.214 28.520 28.738 -0.006 0.000 0.908 107 Q HN 0.330 nan 8.270 nan 0.000 0.420 108 I N -0.090 120.454 120.570 -0.042 0.000 2.252 108 I HA -0.216 3.954 4.170 0.000 0.000 0.245 108 I C 2.271 178.343 176.117 -0.075 0.000 1.102 108 I CA 1.179 62.444 61.300 -0.058 0.000 1.385 108 I CB -1.068 36.894 38.000 -0.063 0.000 1.064 108 I HN 0.389 nan 8.210 nan 0.000 0.414 109 M N 1.981 121.533 119.600 -0.079 0.000 2.082 109 M HA -0.284 4.196 4.480 0.000 0.000 0.258 109 M C 1.783 178.033 176.300 -0.083 0.000 1.069 109 M CA 2.112 57.358 55.300 -0.089 0.000 1.102 109 M CB -0.816 31.733 32.600 -0.086 0.000 1.336 109 M HN 0.245 nan 8.290 nan 0.000 0.404 110 D N -1.282 119.079 120.400 -0.064 0.000 2.144 110 D HA -0.222 4.418 4.640 0.000 0.000 0.200 110 D C 1.987 178.246 176.300 -0.068 0.000 0.978 110 D CA 1.513 55.477 54.000 -0.060 0.000 0.833 110 D CB -0.188 40.588 40.800 -0.040 0.000 0.961 110 D HN 0.590 nan 8.370 nan 0.000 0.470 111 Q N -0.134 119.629 119.800 -0.062 0.000 2.050 111 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 111 Q C 2.073 178.021 176.000 -0.087 0.000 0.980 111 Q CA 1.622 57.387 55.803 -0.062 0.000 0.840 111 Q CB -0.434 28.273 28.738 -0.051 0.000 0.898 111 Q HN 0.218 nan 8.270 nan 0.000 0.424 112 V N -0.396 119.457 119.914 -0.101 0.000 2.392 112 V HA -0.249 3.871 4.120 0.000 0.000 0.249 112 V C 2.185 178.187 176.094 -0.153 0.000 1.059 112 V CA 1.646 63.872 62.300 -0.123 0.000 1.051 112 V CB -0.355 31.388 31.823 -0.132 0.000 0.658 112 V HN 0.305 nan 8.190 nan 0.000 0.455 113 V N 0.349 120.168 119.914 -0.158 0.000 2.346 113 V HA -0.191 3.929 4.120 0.000 0.000 0.244 113 V C 2.693 178.604 176.094 -0.305 0.000 1.037 113 V CA 2.343 64.518 62.300 -0.209 0.000 1.029 113 V CB -0.889 30.844 31.823 -0.149 0.000 0.663 113 V HN 0.797 nan 8.190 nan 0.000 0.454 114 T N -1.474 112.959 114.554 -0.202 0.000 2.788 114 T HA -0.193 4.157 4.350 0.000 0.000 0.268 114 T C 1.592 176.190 174.700 -0.170 0.000 1.044 114 T CA 1.135 63.129 62.100 -0.177 0.000 1.139 114 T CB -0.222 68.599 68.868 -0.079 0.000 0.867 114 T HN 0.355 nan 8.240 nan 0.000 0.454 115 K N 0.122 120.453 120.400 -0.115 0.000 2.410 115 K HA 0.145 4.465 4.320 0.000 0.000 0.200 115 K C -0.617 176.023 176.600 0.067 0.000 1.023 115 K CA -0.244 56.046 56.287 0.005 0.000 1.149 115 K CB -0.017 32.481 32.500 -0.003 0.000 0.859 115 K HN 0.514 nan 8.250 nan 0.000 0.514 116 H N -0.029 119.011 119.070 -0.050 0.000 2.506 116 H HA -0.183 4.373 4.556 0.000 0.000 0.323 116 H C -0.522 174.761 175.328 -0.075 0.000 1.076 116 H CA 0.426 56.440 56.048 -0.057 0.000 1.108 116 H CB -1.894 27.845 29.762 -0.039 0.000 1.569 116 H HN 0.234 nan 8.280 nan 0.000 0.399 117 I N 0.577 121.122 120.570 -0.041 0.000 2.428 117 I HA 0.079 4.249 4.170 0.000 0.000 0.289 117 I C 0.898 176.926 176.117 -0.148 0.000 1.019 117 I CA -0.733 60.515 61.300 -0.087 0.000 1.351 117 I CB 0.881 38.813 38.000 -0.114 0.000 1.412 117 I HN 0.141 nan 8.210 nan 0.000 0.513 118 K N 6.339 126.605 120.400 -0.223 0.000 2.436 118 K HA 0.202 4.522 4.320 0.000 0.000 0.282 118 K C -0.973 175.423 176.600 -0.340 0.000 1.044 118 K CA 0.204 56.260 56.287 -0.385 0.000 1.028 118 K CB 0.022 31.994 32.500 -0.880 0.000 0.919 118 K HN 0.302 nan 8.250 nan 0.000 0.474 119 I N 4.165 124.555 120.570 -0.299 0.000 2.396 119 I HA 0.247 4.417 4.170 0.000 0.000 0.292 119 I C -0.500 175.438 176.117 -0.299 0.000 0.999 119 I CA -0.644 60.483 61.300 -0.289 0.000 1.310 119 I CB 1.657 39.481 38.000 -0.294 0.000 1.404 119 I HN 0.156 nan 8.210 nan 0.000 0.496 120 V N 4.863 124.612 119.914 -0.274 0.000 2.443 120 V HA 0.322 4.442 4.120 0.000 0.000 0.293 120 V C -0.911 175.061 176.094 -0.204 0.000 1.021 120 V CA -0.693 61.466 62.300 -0.235 0.000 0.848 120 V CB 1.591 33.269 31.823 -0.242 0.000 0.998 120 V HN 0.676 nan 8.190 nan 0.000 0.424 121 D N 4.134 124.425 120.400 -0.182 0.000 2.210 121 D HA 0.574 5.214 4.640 0.000 0.000 0.249 121 D C -0.083 176.179 176.300 -0.063 0.000 1.062 121 D CA -0.305 53.612 54.000 -0.139 0.000 0.891 121 D CB 1.169 41.876 40.800 -0.154 0.000 1.186 121 D HN 0.660 nan 8.370 nan 0.000 0.432 122 K N -0.296 120.036 120.400 -0.114 0.000 2.395 122 K HA 0.666 4.986 4.320 0.000 0.000 0.247 122 K C 0.442 176.736 176.600 -0.510 0.000 0.973 122 K CA -1.144 54.927 56.287 -0.360 0.000 0.828 122 K CB 2.026 34.422 32.500 -0.174 0.000 1.272 122 K HN 0.458 nan 8.250 nan 0.000 0.439 123 G N 1.036 109.074 108.800 -1.270 0.000 2.157 123 G HA2 -0.301 3.659 3.960 0.000 0.000 0.239 123 G HA3 -0.301 3.659 3.960 0.000 0.000 0.239 123 G C 0.272 175.190 174.900 0.031 0.000 0.982 123 G CA 0.262 45.116 45.100 -0.409 0.000 0.650 123 G HN 0.675 nan 8.290 nan 0.000 0.527 124 F N 0.590 120.437 119.950 -0.171 0.000 2.161 124 F HA 0.206 4.733 4.527 0.000 0.000 0.300 124 F C 1.637 177.495 175.800 0.096 0.000 1.089 124 F CA 1.177 59.203 58.000 0.043 0.000 1.282 124 F CB 0.069 39.109 39.000 0.066 0.000 1.010 124 F HN 0.157 nan 8.300 nan 0.000 0.485 125 L N 0.654 122.134 121.223 0.428 0.000 2.319 125 L HA 0.058 4.398 4.340 0.000 0.000 0.280 125 L C 1.481 178.413 176.870 0.103 0.000 1.099 125 L CA -0.367 54.636 54.840 0.272 0.000 0.828 125 L CB 1.131 43.315 42.059 0.208 0.000 1.150 125 L HN -0.003 nan 8.230 nan 0.000 0.442 126 T N -0.125 114.406 114.554 -0.038 0.000 2.833 126 T HA -0.146 4.204 4.350 0.000 0.000 0.269 126 T C 1.157 175.603 174.700 -0.423 0.000 1.054 126 T CA 1.588 63.527 62.100 -0.268 0.000 1.135 126 T CB -0.190 68.591 68.868 -0.146 0.000 0.869 126 T HN 0.782 nan 8.240 nan 0.000 0.466 127 D N 1.390 121.675 120.400 -0.192 0.000 2.339 127 D HA -0.008 4.632 4.640 0.000 0.000 0.217 127 D C 0.732 177.008 176.300 -0.040 0.000 1.050 127 D CA -0.195 53.745 54.000 -0.100 0.000 0.856 127 D CB -0.044 40.747 40.800 -0.015 0.000 0.922 127 D HN 0.533 nan 8.370 nan 0.000 0.518 128 R N -0.757 119.683 120.500 -0.100 0.000 2.668 128 R HA 0.544 4.884 4.340 0.000 0.000 0.272 128 R C -1.357 174.954 176.300 0.017 0.000 1.019 128 R CA -0.915 55.184 56.100 -0.002 0.000 0.894 128 R CB 1.237 31.619 30.300 0.138 0.000 1.228 128 R HN -0.175 nan 8.270 nan 0.000 0.460 129 E N 2.139 122.217 120.200 -0.203 0.000 2.227 129 E HA 0.238 4.588 4.350 0.000 0.000 0.282 129 E C -1.483 175.075 176.600 -0.070 0.000 1.015 129 E CA -0.386 55.954 56.400 -0.099 0.000 0.823 129 E CB 0.609 30.090 29.700 -0.366 0.000 1.081 129 E HN 0.444 nan 8.360 nan 0.000 0.396 130 Y N 3.832 124.067 120.300 -0.108 0.000 2.387 130 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 130 Y C -0.110 175.643 175.900 -0.245 0.000 1.133 130 Y CA -0.518 57.544 58.100 -0.063 0.000 1.152 130 Y CB 0.855 39.364 38.460 0.081 0.000 1.215 130 Y HN 0.639 nan 8.280 nan 0.000 0.466 131 Y N -0.666 119.808 120.300 0.291 0.000 2.817 131 Y HA 0.119 4.669 4.550 0.000 0.000 0.257 131 Y C 1.425 177.427 175.900 0.169 0.000 1.055 131 Y CA 0.166 58.405 58.100 0.231 0.000 1.319 131 Y CB -0.325 38.274 38.460 0.230 0.000 1.481 131 Y HN 0.499 nan 8.280 nan 0.000 0.471 132 S N 0.690 116.554 115.700 0.275 0.000 2.573 132 S HA 0.291 4.761 4.470 0.000 0.000 0.277 132 S C 1.069 175.775 174.600 0.176 0.000 1.346 132 S CA 0.285 58.569 58.200 0.140 0.000 1.034 132 S CB 0.883 64.016 63.200 -0.112 0.000 0.879 132 S HN 0.376 nan 8.310 nan 0.000 0.528 133 A N 3.744 126.668 122.820 0.172 0.000 2.379 133 A HA 0.368 4.688 4.320 0.000 0.000 0.236 133 A C 0.896 178.459 177.584 -0.036 0.000 1.272 133 A CA -0.156 51.919 52.037 0.064 0.000 0.886 133 A CB -0.435 18.543 19.000 -0.038 0.000 0.962 133 A HN 0.816 nan 8.150 nan 0.000 0.504 134 F N -0.372 119.542 119.950 -0.060 0.000 2.505 134 F HA 0.212 4.739 4.527 0.000 0.000 0.289 134 F C 1.030 176.892 175.800 0.103 0.000 1.101 134 F CA 0.975 58.958 58.000 -0.028 0.000 1.446 134 F CB 0.300 39.240 39.000 -0.100 0.000 1.123 134 F HN 0.586 nan 8.300 nan 0.000 0.564 135 H N -2.871 116.429 119.070 0.384 0.000 2.935 135 H HA 0.330 4.886 4.556 0.000 0.000 0.297 135 H C -1.410 173.956 175.328 0.062 0.000 1.423 135 H CA -2.024 54.174 56.048 0.250 0.000 1.161 135 H CB -0.287 29.589 29.762 0.189 0.000 1.841 135 H HN -0.115 nan 8.280 nan 0.000 0.506 136 D N 0.246 120.640 120.400 -0.010 0.000 2.369 136 D HA 0.057 4.697 4.640 0.000 0.000 0.241 136 D C 1.580 177.869 176.300 -0.017 0.000 1.271 136 D CA -0.006 53.779 54.000 -0.358 0.000 0.942 136 D CB 0.710 41.232 40.800 -0.464 0.000 1.129 136 D HN 0.805 nan 8.370 nan 0.000 0.476 137 I N -4.331 116.093 120.570 -0.243 0.000 2.916 137 I HA 0.058 4.228 4.170 0.000 0.000 0.267 137 I C 0.724 176.521 176.117 -0.533 0.000 1.263 137 I CA 0.253 61.355 61.300 -0.331 0.000 1.471 137 I CB -0.485 37.236 38.000 -0.465 0.000 1.089 137 I HN 0.306 nan 8.210 nan 0.000 0.468 138 W N 0.500 121.574 121.300 -0.376 0.000 2.872 138 W HA 0.266 4.926 4.660 0.000 0.000 0.266 138 W C 1.144 177.247 176.519 -0.694 0.000 1.276 138 W CA -0.057 56.856 57.345 -0.719 0.000 1.471 138 W CB -0.195 28.395 29.460 -1.449 0.000 1.071 138 W HN 0.168 nan 8.180 nan 0.000 0.619 139 N N -1.123 117.404 118.700 -0.287 0.000 2.901 139 N HA -0.223 4.517 4.740 0.000 0.000 0.248 139 N C 0.225 175.758 175.510 0.037 0.000 1.044 139 N CA 1.130 53.984 53.050 -0.326 0.000 0.847 139 N CB -1.849 36.393 38.487 -0.409 0.000 1.127 139 N HN 0.235 nan 8.380 nan 0.000 0.562 140 F N -0.268 119.739 119.950 0.095 0.000 2.059 140 F HA 0.001 4.528 4.527 0.000 0.000 0.289 140 F C 1.584 177.439 175.800 0.093 0.000 1.128 140 F CA 0.499 58.546 58.000 0.079 0.000 1.181 140 F CB -0.319 38.724 39.000 0.072 0.000 1.012 140 F HN 0.125 nan 8.300 nan 0.000 0.473 141 H N 1.507 120.733 119.070 0.260 0.000 2.864 141 H HA 0.211 4.767 4.556 0.000 0.000 0.281 141 H C -0.751 174.708 175.328 0.217 0.000 1.093 141 H CA -0.569 55.596 56.048 0.195 0.000 1.453 141 H CB 0.360 30.232 29.762 0.184 0.000 1.462 141 H HN -0.119 nan 8.280 nan 0.000 0.480 142 K N 2.556 122.975 120.400 0.032 0.000 2.174 142 K HA 0.170 4.490 4.320 0.000 0.000 0.275 142 K C 0.361 177.073 176.600 0.187 0.000 1.015 142 K CA -0.399 55.996 56.287 0.180 0.000 0.933 142 K CB 1.008 33.587 32.500 0.132 0.000 1.025 142 K HN 0.759 nan 8.250 nan 0.000 0.463 143 T N -2.040 112.681 114.554 0.277 0.000 2.793 143 T HA 0.079 4.429 4.350 0.000 0.000 0.299 143 T C 0.680 175.429 174.700 0.082 0.000 1.038 143 T CA -0.348 61.866 62.100 0.191 0.000 0.948 143 T CB 0.478 69.426 68.868 0.133 0.000 1.231 143 T HN 0.671 nan 8.240 nan 0.000 0.538 144 D N -0.802 119.612 120.400 0.024 0.000 2.358 144 D HA 0.017 4.657 4.640 0.000 0.000 0.224 144 D C 1.461 177.759 176.300 -0.004 0.000 1.123 144 D CA -0.235 53.774 54.000 0.016 0.000 0.833 144 D CB -0.107 40.697 40.800 0.006 0.000 0.946 144 D HN 0.460 nan 8.370 nan 0.000 0.505 145 M N 1.603 121.148 119.600 -0.091 0.000 2.084 145 M HA -0.170 4.310 4.480 0.000 0.000 0.259 145 M C 1.748 178.001 176.300 -0.079 0.000 1.072 145 M CA 1.881 57.038 55.300 -0.239 0.000 1.107 145 M CB -0.786 31.383 32.600 -0.717 0.000 1.299 145 M HN 0.029 nan 8.290 nan 0.000 0.413 146 N N -0.459 118.278 118.700 0.063 0.000 2.205 146 N HA -0.163 4.577 4.740 0.000 0.000 0.186 146 N C 1.324 176.971 175.510 0.228 0.000 1.015 146 N CA 1.307 54.548 53.050 0.318 0.000 0.862 146 N CB 0.032 38.804 38.487 0.476 0.000 0.986 146 N HN 0.291 nan 8.380 nan 0.000 0.429 147 K N -0.486 120.003 120.400 0.150 0.000 2.103 147 K HA -0.138 4.182 4.320 0.000 0.000 0.204 147 K C 1.743 178.392 176.600 0.082 0.000 1.052 147 K CA 0.816 57.163 56.287 0.101 0.000 0.945 147 K CB -0.756 31.788 32.500 0.073 0.000 0.722 147 K HN 0.399 nan 8.250 nan 0.000 0.443 148 Y N 2.185 122.478 120.300 -0.012 0.000 2.089 148 Y HA -0.196 4.354 4.550 0.000 0.000 0.282 148 Y C 2.205 178.121 175.900 0.026 0.000 1.139 148 Y CA 1.424 59.518 58.100 -0.010 0.000 1.123 148 Y CB -0.310 38.147 38.460 -0.005 0.000 0.980 148 Y HN -0.130 nan 8.280 nan 0.000 0.493 149 L N 0.082 121.375 121.223 0.117 0.000 2.051 149 L HA -0.316 4.024 4.340 0.000 0.000 0.214 149 L C 2.309 179.220 176.870 0.067 0.000 1.076 149 L CA 2.043 56.926 54.840 0.071 0.000 0.758 149 L CB -0.707 41.373 42.059 0.036 0.000 0.890 149 L HN 0.354 nan 8.230 nan 0.000 0.433 150 E N -0.063 120.185 120.200 0.080 0.000 2.072 150 E HA -0.229 4.121 4.350 0.000 0.000 0.191 150 E C 2.190 178.658 176.600 -0.220 0.000 0.985 150 E CA 0.857 57.268 56.400 0.018 0.000 0.801 150 E CB -0.047 29.681 29.700 0.046 0.000 0.750 150 E HN 0.313 nan 8.360 nan 0.000 0.452 151 K N 0.406 120.593 120.400 -0.355 0.000 2.280 151 K HA -0.144 4.177 4.320 0.000 0.000 0.202 151 K C 0.643 176.693 176.600 -0.916 0.000 1.047 151 K CA 0.989 56.912 56.287 -0.606 0.000 0.942 151 K CB 0.117 32.224 32.500 -0.655 0.000 0.739 151 K HN 0.236 nan 8.250 nan 0.000 0.457 152 H N -0.399 118.418 119.070 -0.422 0.000 2.472 152 H HA 0.086 4.642 4.556 0.000 0.000 0.287 152 H C -0.642 174.680 175.328 -0.009 0.000 1.112 152 H CA -0.062 55.846 56.048 -0.234 0.000 1.021 152 H CB -0.073 29.575 29.762 -0.190 0.000 1.635 152 H HN 0.345 nan 8.280 nan 0.000 0.559 153 H N -1.047 118.096 119.070 0.122 0.000 2.781 153 H HA -0.165 4.391 4.556 0.000 0.000 0.301 153 H C 0.029 175.450 175.328 0.155 0.000 1.124 153 H CA 0.876 56.988 56.048 0.106 0.000 1.154 153 H CB -2.434 27.355 29.762 0.044 0.000 1.355 153 H HN 0.229 nan 8.280 nan 0.000 0.385 154 T N 1.518 116.238 114.554 0.277 0.000 2.871 154 T HA 0.056 4.406 4.350 0.000 0.000 0.296 154 T C 1.274 176.208 174.700 0.390 0.000 0.998 154 T CA 0.528 62.803 62.100 0.292 0.000 1.162 154 T CB 0.666 69.645 68.868 0.186 0.000 0.947 154 T HN 0.597 nan 8.240 nan 0.000 0.536 155 D N 1.282 121.871 120.400 0.315 0.000 2.498 155 D HA 0.015 4.655 4.640 0.000 0.000 0.223 155 D C 0.322 176.797 176.300 0.291 0.000 1.125 155 D CA -0.153 54.035 54.000 0.313 0.000 0.835 155 D CB 0.589 41.495 40.800 0.178 0.000 1.086 155 D HN 0.775 nan 8.370 nan 0.000 0.510 156 E N 0.406 120.757 120.200 0.252 0.000 2.293 156 E HA 0.583 4.933 4.350 0.000 0.000 0.270 156 E C -1.374 175.331 176.600 0.175 0.000 0.879 156 E CA -1.067 55.444 56.400 0.186 0.000 0.756 156 E CB 2.865 32.663 29.700 0.163 0.000 1.208 156 E HN -0.181 nan 8.360 nan 0.000 0.428 157 V N 3.079 123.001 119.914 0.012 0.000 2.588 157 V HA 0.359 4.479 4.120 0.000 0.000 0.304 157 V C -1.497 174.518 176.094 -0.132 0.000 1.042 157 V CA -0.671 61.630 62.300 0.001 0.000 0.877 157 V CB 1.297 33.074 31.823 -0.076 0.000 0.996 157 V HN 0.655 nan 8.190 nan 0.000 0.425 158 Y N 4.755 125.061 120.300 0.009 0.000 2.341 158 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 158 Y C -0.013 175.842 175.900 -0.075 0.000 0.965 158 Y CA -0.583 57.520 58.100 0.005 0.000 1.108 158 Y CB 1.893 40.400 38.460 0.078 0.000 1.180 158 Y HN 0.434 nan 8.280 nan 0.000 0.458 159 I N 5.405 126.019 120.570 0.075 0.000 2.382 159 I HA 0.486 4.656 4.170 0.000 0.000 0.286 159 I C -0.799 175.337 176.117 0.032 0.000 1.002 159 I CA -0.908 60.407 61.300 0.025 0.000 1.135 159 I CB 1.122 39.137 38.000 0.025 0.000 1.288 159 I HN 0.387 nan 8.210 nan 0.000 0.448 160 V N 2.987 122.899 119.914 -0.004 0.000 3.001 160 V HA 1.108 5.228 4.120 0.000 0.000 0.314 160 V C 0.084 176.182 176.094 0.007 0.000 1.099 160 V CA 0.078 62.391 62.300 0.022 0.000 0.989 160 V CB 1.319 33.134 31.823 -0.013 0.000 1.040 160 V HN 0.993 nan 8.190 nan 0.000 0.434 161 G N 1.215 110.035 108.800 0.035 0.000 2.301 161 G HA2 0.375 4.335 3.960 0.000 0.000 0.194 161 G HA3 0.375 4.335 3.960 0.000 0.000 0.194 161 G C -0.558 174.326 174.900 -0.026 0.000 1.266 161 G CA 0.404 45.506 45.100 0.004 0.000 1.210 161 G HN 2.278 nan 8.290 nan 0.000 0.524 162 V N -2.267 117.595 119.914 -0.086 0.000 3.001 162 V HA 0.992 5.112 4.120 0.000 0.000 0.314 162 V C 0.353 176.283 176.094 -0.273 0.000 1.099 162 V CA -0.100 62.096 62.300 -0.175 0.000 0.989 162 V CB 1.320 33.003 31.823 -0.233 0.000 1.040 162 V HN 2.591 nan 8.190 nan 0.000 0.434 163 A N 2.249 124.909 122.820 -0.266 0.000 2.305 163 A HA 0.710 5.030 4.320 0.000 0.000 0.322 163 A C 0.666 178.215 177.584 -0.059 0.000 1.187 163 A CA -0.395 51.554 52.037 -0.148 0.000 0.825 163 A CB 1.180 20.127 19.000 -0.088 0.000 1.164 163 A HN 1.495 nan 8.150 nan 0.000 0.498 164 L N 1.787 122.978 121.223 -0.055 0.000 2.010 164 L HA -0.218 4.122 4.340 0.000 0.000 0.219 164 L C 2.347 179.151 176.870 -0.109 0.000 1.077 164 L CA 3.033 57.838 54.840 -0.059 0.000 0.773 164 L CB -0.486 41.546 42.059 -0.045 0.000 0.892 164 L HN 0.861 nan 8.230 nan 0.000 0.436 165 E N -2.283 117.804 120.200 -0.189 0.000 2.427 165 E HA -0.152 4.198 4.350 0.000 0.000 0.196 165 E C 1.040 177.267 176.600 -0.621 0.000 1.028 165 E CA 0.774 56.937 56.400 -0.395 0.000 0.864 165 E CB -0.304 29.108 29.700 -0.481 0.000 0.813 165 E HN 0.617 nan 8.360 nan 0.000 0.514 166 Y N 0.455 120.703 120.300 -0.088 0.000 2.845 166 Y HA 0.112 4.662 4.550 0.000 0.000 0.144 166 Y C 2.767 178.646 175.900 -0.036 0.000 0.890 166 Y CA 0.220 58.240 58.100 -0.134 0.000 1.725 166 Y CB -0.837 37.596 38.460 -0.045 0.000 1.172 166 Y HN -0.011 nan 8.280 nan 0.000 0.385 167 C N 0.033 119.475 119.300 0.237 0.000 2.398 167 C HA -0.140 4.320 4.460 0.000 0.000 0.276 167 C C 2.669 177.708 174.990 0.082 0.000 1.222 167 C CA 0.782 59.906 59.018 0.178 0.000 1.746 167 C CB -1.426 26.366 27.740 0.087 0.000 2.039 167 C HN 0.469 nan 8.230 nan 0.000 0.470 168 V N 1.435 121.362 119.914 0.022 0.000 2.255 168 V HA -0.280 3.840 4.120 0.000 0.000 0.247 168 V C 2.702 178.794 176.094 -0.002 0.000 1.051 168 V CA 2.320 64.622 62.300 0.004 0.000 1.018 168 V CB -0.753 31.059 31.823 -0.017 0.000 0.641 168 V HN 0.572 nan 8.190 nan 0.000 0.445 169 K N 0.019 120.400 120.400 -0.033 0.000 2.020 169 K HA -0.239 4.081 4.320 0.000 0.000 0.212 169 K C 2.197 178.764 176.600 -0.055 0.000 1.050 169 K CA 1.915 58.163 56.287 -0.064 0.000 0.929 169 K CB -0.393 32.037 32.500 -0.117 0.000 0.714 169 K HN 0.433 nan 8.250 nan 0.000 0.443 170 A N 0.369 123.182 122.820 -0.012 0.000 1.930 170 A HA -0.115 4.205 4.320 0.000 0.000 0.217 170 A C 2.162 179.755 177.584 0.016 0.000 1.175 170 A CA 2.093 54.138 52.037 0.014 0.000 0.627 170 A CB -0.856 18.217 19.000 0.122 0.000 0.815 170 A HN 0.457 nan 8.150 nan 0.000 0.443 171 T N 0.363 114.959 114.554 0.070 0.000 2.746 171 T HA -0.019 4.331 4.350 0.000 0.000 0.267 171 T C 2.236 176.973 174.700 0.062 0.000 1.039 171 T CA 1.540 63.728 62.100 0.148 0.000 1.142 171 T CB -0.446 68.525 68.868 0.171 0.000 0.866 171 T HN 0.592 nan 8.240 nan 0.000 0.444 172 A N 1.311 124.136 122.820 0.009 0.000 1.858 172 A HA -0.048 4.272 4.320 0.000 0.000 0.216 172 A C 2.287 179.816 177.584 -0.091 0.000 1.190 172 A CA 1.342 53.361 52.037 -0.029 0.000 0.617 172 A CB -0.891 18.091 19.000 -0.029 0.000 0.827 172 A HN 0.500 nan 8.150 nan 0.000 0.443 173 I N 0.036 120.523 120.570 -0.138 0.000 2.118 173 I HA -0.312 3.858 4.170 0.000 0.000 0.241 173 I C 2.792 178.804 176.117 -0.176 0.000 1.070 173 I CA 1.721 62.889 61.300 -0.220 0.000 1.327 173 I CB -0.421 37.380 38.000 -0.330 0.000 1.034 173 I HN 0.271 nan 8.210 nan 0.000 0.405 174 S N 0.764 116.335 115.700 -0.215 0.000 2.353 174 S HA -0.249 4.221 4.470 0.000 0.000 0.222 174 S C 2.270 176.521 174.600 -0.582 0.000 1.035 174 S CA 1.512 59.489 58.200 -0.372 0.000 1.025 174 S CB -0.600 62.258 63.200 -0.570 0.000 0.902 174 S HN 0.576 nan 8.310 nan 0.000 0.440 175 A N 1.500 123.926 122.820 -0.658 0.000 1.978 175 A HA 0.028 4.348 4.320 0.000 0.000 0.220 175 A C 2.321 179.910 177.584 0.008 0.000 1.170 175 A CA 1.855 53.685 52.037 -0.345 0.000 0.636 175 A CB -1.048 17.912 19.000 -0.066 0.000 0.810 175 A HN 0.536 nan 8.150 nan 0.000 0.448 176 A N -0.042 122.756 122.820 -0.037 0.000 1.855 176 A HA -0.130 4.190 4.320 0.000 0.000 0.215 176 A C 1.745 179.337 177.584 0.014 0.000 1.191 176 A CA 1.410 53.461 52.037 0.023 0.000 0.613 176 A CB -0.533 18.483 19.000 0.027 0.000 0.829 176 A HN 0.595 nan 8.150 nan 0.000 0.442 177 E N -0.476 119.716 120.200 -0.012 0.000 2.533 177 E HA 0.054 4.404 4.350 0.000 0.000 0.201 177 E C 0.286 176.873 176.600 -0.023 0.000 1.097 177 E CA 0.148 56.548 56.400 0.001 0.000 0.887 177 E CB -0.141 29.571 29.700 0.020 0.000 0.855 177 E HN 0.578 nan 8.360 nan 0.000 0.540 178 L N -0.708 120.492 121.223 -0.038 0.000 3.122 178 L HA 0.305 4.645 4.340 0.000 0.000 0.274 178 L C 0.790 177.510 176.870 -0.250 0.000 1.222 178 L CA -0.190 54.608 54.840 -0.070 0.000 1.028 178 L CB 0.774 42.848 42.059 0.026 0.000 1.386 178 L HN 0.144 nan 8.230 nan 0.000 0.578 179 G N -0.106 108.575 108.800 -0.198 0.000 2.255 179 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 179 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 179 G C -0.483 174.206 174.900 -0.353 0.000 1.083 179 G CA -0.366 44.583 45.100 -0.253 0.000 0.826 179 G HN 0.307 nan 8.290 nan 0.000 0.493 180 Y N -0.513 119.794 120.300 0.012 0.000 2.446 180 Y HA 0.531 5.081 4.550 0.000 0.000 0.345 180 Y C 0.785 176.685 175.900 -0.000 0.000 0.984 180 Y CA -1.211 56.902 58.100 0.023 0.000 1.058 180 Y CB 1.557 40.042 38.460 0.042 0.000 1.220 180 Y HN 0.033 nan 8.280 nan 0.000 0.455 181 K N 2.685 123.190 120.400 0.175 0.000 2.338 181 K HA 0.254 4.574 4.320 0.000 0.000 0.290 181 K C -0.801 175.793 176.600 -0.010 0.000 1.069 181 K CA -0.052 56.272 56.287 0.061 0.000 0.941 181 K CB 0.194 32.719 32.500 0.041 0.000 1.023 181 K HN 0.530 nan 8.250 nan 0.000 0.477 182 T N 1.979 116.512 114.554 -0.035 0.000 2.797 182 T HA 0.302 4.652 4.350 0.000 0.000 0.279 182 T C -0.167 174.445 174.700 -0.148 0.000 0.991 182 T CA -0.780 61.267 62.100 -0.088 0.000 0.979 182 T CB 1.467 70.320 68.868 -0.023 0.000 0.943 182 T HN 0.376 nan 8.240 nan 0.000 0.444 183 T N 1.979 116.378 114.554 -0.259 0.000 2.863 183 T HA 0.582 4.932 4.350 0.000 0.000 0.285 183 T C -0.411 174.261 174.700 -0.047 0.000 1.009 183 T CA -0.694 61.294 62.100 -0.186 0.000 0.989 183 T CB 1.563 70.230 68.868 -0.334 0.000 1.004 183 T HN 0.383 nan 8.240 nan 0.000 0.455 184 V N 3.925 123.854 119.914 0.024 0.000 2.384 184 V HA 0.370 4.490 4.120 0.000 0.000 0.287 184 V C -0.153 176.016 176.094 0.125 0.000 1.020 184 V CA -0.885 61.457 62.300 0.069 0.000 0.850 184 V CB 1.213 33.061 31.823 0.041 0.000 0.987 184 V HN 0.747 nan 8.190 nan 0.000 0.436 185 L N 5.863 127.199 121.223 0.189 0.000 2.356 185 L HA 0.295 4.635 4.340 0.000 0.000 0.282 185 L C 1.401 178.421 176.870 0.251 0.000 1.132 185 L CA -0.216 54.787 54.840 0.271 0.000 0.923 185 L CB 0.284 42.571 42.059 0.380 0.000 1.278 185 L HN 0.629 nan 8.230 nan 0.000 0.436 186 L N 1.453 122.765 121.223 0.149 0.000 2.021 186 L HA -0.270 4.070 4.340 0.000 0.000 0.215 186 L C 1.866 178.766 176.870 0.051 0.000 1.074 186 L CA 1.411 56.301 54.840 0.082 0.000 0.760 186 L CB -0.266 41.822 42.059 0.048 0.000 0.889 186 L HN 0.651 nan 8.230 nan 0.000 0.433 187 D N -0.806 119.601 120.400 0.010 0.000 2.203 187 D HA -0.216 4.424 4.640 0.000 0.000 0.199 187 D C 1.194 177.326 176.300 -0.280 0.000 0.997 187 D CA 1.553 55.439 54.000 -0.190 0.000 0.863 187 D CB -0.174 40.406 40.800 -0.367 0.000 0.928 187 D HN 0.438 nan 8.370 nan 0.000 0.458 188 Y N -0.280 120.040 120.300 0.032 0.000 2.683 188 Y HA 0.245 4.795 4.550 0.000 0.000 0.297 188 Y C 0.339 176.245 175.900 0.010 0.000 1.147 188 Y CA -0.339 57.776 58.100 0.025 0.000 1.274 188 Y CB -0.040 38.441 38.460 0.036 0.000 1.143 188 Y HN -0.213 nan 8.280 nan 0.000 0.527 189 T N -1.734 112.875 114.554 0.092 0.000 2.921 189 T HA 0.605 4.955 4.350 0.000 0.000 0.297 189 T C -0.693 174.015 174.700 0.013 0.000 1.013 189 T CA -1.100 61.029 62.100 0.048 0.000 0.990 189 T CB 2.134 71.028 68.868 0.043 0.000 1.023 189 T HN -0.047 nan 8.240 nan 0.000 0.447 190 R N 2.984 123.484 120.500 0.000 0.000 2.387 190 R HA 0.538 4.878 4.340 0.000 0.000 0.314 190 R C -2.811 173.483 176.300 -0.011 0.000 0.958 190 R CA -2.391 53.706 56.100 -0.004 0.000 0.846 190 R CB 1.765 32.066 30.300 0.001 0.000 1.147 190 R HN 0.534 nan 8.270 nan 0.000 0.447 191 P HA 0.222 nan 4.420 nan 0.000 0.277 191 P C 0.719 178.042 177.300 0.038 0.000 1.240 191 P CA -0.383 62.719 63.100 0.002 0.000 0.798 191 P CB 1.128 32.825 31.700 -0.006 0.000 0.979 192 I N 0.168 120.791 120.570 0.089 0.000 2.162 192 I HA -0.122 4.048 4.170 0.000 0.000 0.238 192 I C 1.521 177.718 176.117 0.133 0.000 1.076 192 I CA 1.355 62.745 61.300 0.150 0.000 1.353 192 I CB -0.394 37.782 38.000 0.293 0.000 1.063 192 I HN 0.352 nan 8.210 nan 0.000 0.408 193 S N 1.551 117.331 115.700 0.132 0.000 2.503 193 S HA -0.037 4.433 4.470 0.000 0.000 0.317 193 S C 0.751 175.377 174.600 0.043 0.000 1.162 193 S CA -0.327 57.923 58.200 0.084 0.000 1.124 193 S CB -0.194 63.050 63.200 0.073 0.000 1.207 193 S HN 0.402 nan 8.310 nan 0.000 0.538 194 D N 2.827 123.250 120.400 0.039 0.000 2.371 194 D HA -0.107 4.533 4.640 0.000 0.000 0.221 194 D C 0.415 176.723 176.300 0.013 0.000 0.986 194 D CA 0.070 54.084 54.000 0.023 0.000 0.899 194 D CB -0.207 40.608 40.800 0.024 0.000 0.902 194 D HN 0.594 nan 8.370 nan 0.000 0.530 195 D N 0.698 121.106 120.400 0.013 0.000 2.570 195 D HA -0.054 4.586 4.640 0.000 0.000 0.243 195 D C -1.320 174.980 176.300 0.001 0.000 1.171 195 D CA -1.119 52.885 54.000 0.006 0.000 0.879 195 D CB 1.011 41.814 40.800 0.006 0.000 1.143 195 D HN -0.046 nan 8.370 nan 0.000 0.511 196 P HA -0.201 nan 4.420 nan 0.000 0.218 196 P C 0.991 178.288 177.300 -0.006 0.000 1.146 196 P CA 1.212 64.310 63.100 -0.003 0.000 0.820 196 P CB 0.152 31.850 31.700 -0.002 0.000 0.778 197 E N -0.036 120.160 120.200 -0.006 0.000 2.051 197 E HA -0.158 4.192 4.350 0.000 0.000 0.192 197 E C 1.750 178.341 176.600 -0.014 0.000 0.991 197 E CA 1.508 57.902 56.400 -0.009 0.000 0.799 197 E CB -1.228 28.468 29.700 -0.007 0.000 0.748 197 E HN -0.034 nan 8.360 nan 0.000 0.449 198 V N 1.104 121.007 119.914 -0.018 0.000 2.343 198 V HA -0.258 3.862 4.120 0.000 0.000 0.247 198 V C 2.466 178.538 176.094 -0.037 0.000 1.051 198 V CA 1.977 64.258 62.300 -0.031 0.000 1.036 198 V CB -0.631 31.171 31.823 -0.035 0.000 0.654 198 V HN 0.346 nan 8.190 nan 0.000 0.451 199 I N 1.168 121.721 120.570 -0.027 0.000 2.399 199 I HA -0.259 3.911 4.170 0.000 0.000 0.254 199 I C 2.175 178.279 176.117 -0.022 0.000 1.146 199 I CA 1.594 62.878 61.300 -0.026 0.000 1.412 199 I CB -0.682 37.308 38.000 -0.016 0.000 1.076 199 I HN 0.398 nan 8.210 nan 0.000 0.432 200 N N 1.012 119.701 118.700 -0.018 0.000 2.135 200 N HA -0.101 4.639 4.740 0.000 0.000 0.186 200 N C 1.704 177.204 175.510 -0.017 0.000 1.027 200 N CA 0.895 53.937 53.050 -0.014 0.000 0.849 200 N CB -0.319 38.162 38.487 -0.010 0.000 1.002 200 N HN 0.212 nan 8.380 nan 0.000 0.425 201 K N 0.750 121.135 120.400 -0.024 0.000 2.103 201 K HA -0.018 4.302 4.320 0.000 0.000 0.207 201 K C 1.973 178.553 176.600 -0.032 0.000 1.048 201 K CA 0.664 56.935 56.287 -0.027 0.000 0.930 201 K CB -0.692 31.787 32.500 -0.035 0.000 0.716 201 K HN 0.117 nan 8.250 nan 0.000 0.444 202 V N 1.649 121.535 119.914 -0.046 0.000 2.379 202 V HA -0.189 3.931 4.120 0.000 0.000 0.245 202 V C 2.573 178.651 176.094 -0.026 0.000 1.044 202 V CA 1.494 63.763 62.300 -0.053 0.000 1.036 202 V CB -0.461 31.316 31.823 -0.076 0.000 0.664 202 V HN 0.337 nan 8.190 nan 0.000 0.453 203 K N 0.794 121.184 120.400 -0.017 0.000 2.000 203 K HA -0.283 4.037 4.320 0.000 0.000 0.218 203 K C 2.285 178.889 176.600 0.006 0.000 1.053 203 K CA 2.240 58.525 56.287 -0.004 0.000 0.946 203 K CB -0.317 32.182 32.500 -0.002 0.000 0.723 203 K HN 0.581 nan 8.250 nan 0.000 0.446 204 E N 0.868 121.071 120.200 0.006 0.000 2.274 204 E HA -0.210 4.140 4.350 0.000 0.000 0.194 204 E C 1.573 178.190 176.600 0.028 0.000 0.996 204 E CA 1.273 57.681 56.400 0.013 0.000 0.840 204 E CB -0.115 29.588 29.700 0.006 0.000 0.772 204 E HN 0.490 nan 8.360 nan 0.000 0.491 205 E N 0.465 120.685 120.200 0.032 0.000 2.150 205 E HA -0.072 4.278 4.350 0.000 0.000 0.193 205 E C 2.265 178.945 176.600 0.134 0.000 0.985 205 E CA 0.661 57.105 56.400 0.074 0.000 0.814 205 E CB 0.024 29.749 29.700 0.041 0.000 0.752 205 E HN 0.320 nan 8.360 nan 0.000 0.466 206 L N 0.316 121.577 121.223 0.063 0.000 2.109 206 L HA -0.124 4.216 4.340 0.000 0.000 0.207 206 L C 2.470 179.389 176.870 0.082 0.000 1.086 206 L CA 1.056 55.930 54.840 0.056 0.000 0.760 206 L CB -0.189 41.877 42.059 0.012 0.000 0.910 206 L HN -0.052 nan 8.230 nan 0.000 0.437 207 K N 0.119 120.552 120.400 0.055 0.000 2.288 207 K HA -0.021 4.299 4.320 0.000 0.000 0.201 207 K C 2.131 178.751 176.600 0.033 0.000 1.048 207 K CA 0.898 57.209 56.287 0.039 0.000 0.956 207 K CB -0.090 32.423 32.500 0.022 0.000 0.746 207 K HN 0.260 nan 8.250 nan 0.000 0.461 208 A N 0.498 123.343 122.820 0.043 0.000 2.121 208 A HA -0.133 4.187 4.320 0.000 0.000 0.218 208 A C 1.166 178.673 177.584 -0.128 0.000 1.154 208 A CA 1.101 53.123 52.037 -0.025 0.000 0.679 208 A CB -0.349 18.642 19.000 -0.016 0.000 0.795 208 A HN 0.321 nan 8.150 nan 0.000 0.458 209 H N -1.094 117.968 119.070 -0.013 0.000 2.594 209 H HA 0.113 4.669 4.556 0.000 0.000 0.279 209 H C -0.191 175.130 175.328 -0.012 0.000 1.042 209 H CA -0.075 55.965 56.048 -0.013 0.000 1.177 209 H CB 0.236 29.989 29.762 -0.015 0.000 1.524 209 H HN 0.413 nan 8.280 nan 0.000 0.537 210 N N 0.988 119.730 118.700 0.070 0.000 2.738 210 N HA -0.170 4.570 4.740 0.000 0.000 0.249 210 N C -0.626 174.907 175.510 0.038 0.000 1.047 210 N CA 0.469 53.542 53.050 0.039 0.000 0.707 210 N CB -1.537 36.962 38.487 0.019 0.000 0.937 210 N HN 0.409 nan 8.380 nan 0.000 0.545 211 I N 1.509 122.105 120.570 0.043 0.000 2.377 211 I HA 0.072 4.242 4.170 0.000 0.000 0.282 211 I C 0.677 176.800 176.117 0.009 0.000 1.091 211 I CA -0.713 60.596 61.300 0.016 0.000 1.207 211 I CB 0.239 38.245 38.000 0.011 0.000 1.429 211 I HN 0.178 nan 8.210 nan 0.000 0.491 212 N N 5.094 123.795 118.700 0.002 0.000 2.412 212 N HA 0.120 4.860 4.740 0.000 0.000 0.254 212 N C -0.660 174.859 175.510 0.016 0.000 1.232 212 N CA -0.448 52.608 53.050 0.010 0.000 0.880 212 N CB 0.844 39.337 38.487 0.011 0.000 1.076 212 N HN 0.215 nan 8.380 nan 0.000 0.458 213 V N 2.612 122.542 119.914 0.027 0.000 2.257 213 V HA 0.300 4.420 4.120 0.000 0.000 0.269 213 V C 0.242 176.366 176.094 0.050 0.000 1.040 213 V CA -0.904 61.419 62.300 0.037 0.000 0.813 213 V CB 0.028 31.868 31.823 0.029 0.000 1.065 213 V HN 0.646 nan 8.190 nan 0.000 0.457 214 V N -0.317 119.641 119.914 0.073 0.000 2.667 214 V HA 0.616 4.736 4.120 0.000 0.000 0.308 214 V C 0.750 176.910 176.094 0.111 0.000 1.048 214 V CA -0.502 61.849 62.300 0.086 0.000 0.928 214 V CB 2.083 33.964 31.823 0.097 0.000 1.004 214 V HN 0.457 nan 8.190 nan 0.000 0.444 215 D N 1.508 121.964 120.400 0.093 0.000 2.077 215 D HA -0.041 4.599 4.640 0.000 0.000 0.193 215 D C 0.769 177.163 176.300 0.157 0.000 0.989 215 D CA 1.809 55.865 54.000 0.093 0.000 0.831 215 D CB 0.348 41.178 40.800 0.050 0.000 0.979 215 D HN 0.720 nan 8.370 nan 0.000 0.449 216 K N 0.000 120.495 120.400 0.159 0.000 2.780 216 K HA 0.000 4.320 4.320 0.000 0.000 0.191 216 K CA 0.000 56.427 56.287 0.234 0.000 0.838 216 K CB 0.000 32.601 32.500 0.168 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543