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 3fz2_1_D DATA FIRST_RESID 3 DATA SEQUENCE HXKHTELRAA VLDALEKHDT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEELDSDTWQ AELHIEVFLP AQVPASELDA WXESRIYPVX SDIPALSDLI DATA SEQUENCE TSXVASGYDY RRDDDAGLWS SADLTYVITY E 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.309 175.328 -0.032 0.000 0.993 3 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 3 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 6 H N 0.657 119.636 119.070 -0.151 0.000 2.353 6 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 6 H C 1.307 176.578 175.328 -0.094 0.000 1.103 6 H CA 1.895 57.856 56.048 -0.144 0.000 1.293 6 H CB 0.318 30.033 29.762 -0.079 0.000 1.372 6 H HN 0.189 nan 8.280 nan 0.000 0.501 7 T N 0.610 115.207 114.554 0.073 0.000 2.788 7 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 7 T C 1.750 176.442 174.700 -0.014 0.000 1.044 7 T CA 1.335 63.452 62.100 0.028 0.000 1.139 7 T CB -0.097 68.786 68.868 0.026 0.000 0.867 7 T HN 0.503 nan 8.240 nan 0.000 0.454 8 E N 0.778 120.954 120.200 -0.040 0.000 2.107 8 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 8 E C 2.256 178.810 176.600 -0.076 0.000 0.982 8 E CA 0.654 57.011 56.400 -0.071 0.000 0.809 8 E CB -0.257 29.385 29.700 -0.097 0.000 0.756 8 E HN 0.421 nan 8.360 nan 0.000 0.459 9 L N 0.789 121.957 121.223 -0.093 0.000 1.961 9 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 9 L C 2.708 179.527 176.870 -0.085 0.000 1.072 9 L CA 1.441 56.207 54.840 -0.122 0.000 0.749 9 L CB -0.472 41.461 42.059 -0.210 0.000 0.889 9 L HN 0.056 nan 8.230 nan 0.000 0.432 10 R N -0.033 120.433 120.500 -0.057 0.000 2.091 10 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 10 R C 2.384 178.675 176.300 -0.014 0.000 1.136 10 R CA 1.384 57.474 56.100 -0.016 0.000 0.959 10 R CB -0.624 29.691 30.300 0.025 0.000 0.856 10 R HN 0.393 nan 8.270 nan 0.000 0.437 11 A N 1.402 124.207 122.820 -0.025 0.000 1.940 11 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 11 A C 2.390 179.943 177.584 -0.052 0.000 1.176 11 A CA 1.779 53.794 52.037 -0.036 0.000 0.631 11 A CB -0.602 18.373 19.000 -0.040 0.000 0.814 11 A HN 0.424 nan 8.150 nan 0.000 0.446 12 A N -0.667 122.118 122.820 -0.059 0.000 1.933 12 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 12 A C 2.220 179.766 177.584 -0.064 0.000 1.175 12 A CA 1.755 53.752 52.037 -0.066 0.000 0.628 12 A CB -0.750 18.206 19.000 -0.074 0.000 0.814 12 A HN 0.378 nan 8.150 nan 0.000 0.444 13 V N -0.051 119.831 119.914 -0.053 0.000 2.255 13 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 13 V C 2.521 178.596 176.094 -0.031 0.000 1.038 13 V CA 1.808 64.085 62.300 -0.038 0.000 1.008 13 V CB -0.935 30.881 31.823 -0.010 0.000 0.645 13 V HN 0.553 nan 8.190 nan 0.000 0.449 14 L N 0.420 121.628 121.223 -0.025 0.000 2.051 14 L HA -0.281 4.059 4.340 -0.000 0.000 0.214 14 L C 2.389 179.140 176.870 -0.199 0.000 1.076 14 L CA 2.218 57.002 54.840 -0.093 0.000 0.758 14 L CB -0.695 41.326 42.059 -0.062 0.000 0.890 14 L HN 0.456 nan 8.230 nan 0.000 0.433 15 D N -0.259 120.064 120.400 -0.127 0.000 2.097 15 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 15 D C 2.139 178.382 176.300 -0.094 0.000 0.989 15 D CA 1.478 55.409 54.000 -0.116 0.000 0.827 15 D CB 0.066 40.818 40.800 -0.079 0.000 0.966 15 D HN 0.262 nan 8.370 nan 0.000 0.456 16 A N -0.008 122.768 122.820 -0.073 0.000 1.930 16 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 16 A C 2.453 180.005 177.584 -0.053 0.000 1.175 16 A CA 1.039 53.044 52.037 -0.053 0.000 0.627 16 A CB -0.745 18.209 19.000 -0.076 0.000 0.815 16 A HN 0.375 nan 8.150 nan 0.000 0.443 17 L N -0.853 120.333 121.223 -0.063 0.000 2.109 17 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 17 L C 2.437 179.303 176.870 -0.007 0.000 1.086 17 L CA 1.412 56.261 54.840 0.014 0.000 0.760 17 L CB -0.595 41.577 42.059 0.189 0.000 0.910 17 L HN 0.451 nan 8.230 nan 0.000 0.437 18 E N 0.276 120.313 120.200 -0.271 0.000 2.274 18 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 18 E C 1.920 178.494 176.600 -0.043 0.000 0.996 18 E CA 0.648 56.866 56.400 -0.304 0.000 0.840 18 E CB 0.064 29.467 29.700 -0.495 0.000 0.772 18 E HN 0.390 nan 8.360 nan 0.000 0.491 19 K N -0.171 120.245 120.400 0.027 0.000 2.442 19 K HA -0.101 4.219 4.320 -0.000 0.000 0.198 19 K C 1.251 177.923 176.600 0.120 0.000 1.042 19 K CA 0.824 57.157 56.287 0.076 0.000 0.958 19 K CB 0.069 32.629 32.500 0.100 0.000 0.766 19 K HN 0.171 nan 8.250 nan 0.000 0.474 20 H N -0.990 118.086 119.070 0.010 0.000 2.604 20 H HA 0.162 4.718 4.556 -0.000 0.000 0.273 20 H C -0.597 174.765 175.328 0.056 0.000 0.971 20 H CA 0.249 56.314 56.048 0.030 0.000 1.249 20 H CB 0.679 30.465 29.762 0.040 0.000 1.449 20 H HN 0.107 nan 8.280 nan 0.000 0.512 21 D N -1.530 119.010 120.400 0.235 0.000 2.769 21 D HA 0.207 4.847 4.640 -0.000 0.000 0.219 21 D C -0.439 176.069 176.300 0.346 0.000 1.245 21 D CA -0.332 53.819 54.000 0.251 0.000 0.801 21 D CB 1.241 42.212 40.800 0.285 0.000 1.598 21 D HN 0.040 nan 8.370 nan 0.000 0.485 22 T N -0.064 114.672 114.554 0.304 0.000 3.475 22 T HA 0.347 4.697 4.350 -0.000 0.000 0.310 22 T C 1.318 176.196 174.700 0.296 0.000 0.963 22 T CA 0.057 62.363 62.100 0.343 0.000 0.985 22 T CB 0.538 69.504 68.868 0.163 0.000 1.198 22 T HN 0.385 nan 8.240 nan 0.000 0.508 23 G N 1.154 110.139 108.800 0.307 0.000 2.551 23 G HA2 0.475 4.435 3.960 -0.000 0.000 0.216 23 G HA3 0.475 4.435 3.960 -0.000 0.000 0.216 23 G C 0.690 175.759 174.900 0.282 0.000 1.137 23 G CA 0.275 45.533 45.100 0.263 0.000 0.798 23 G HN 0.834 nan 8.290 nan 0.000 0.536 24 A N -0.391 122.618 122.820 0.314 0.000 2.252 24 A HA 0.679 4.999 4.320 -0.000 0.000 0.305 24 A C -0.008 177.550 177.584 -0.044 0.000 1.097 24 A CA -0.244 51.835 52.037 0.069 0.000 0.849 24 A CB 0.684 19.621 19.000 -0.105 0.000 1.142 24 A HN 0.049 nan 8.150 nan 0.000 0.499 25 T N 1.579 116.033 114.554 -0.166 0.000 2.733 25 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 25 T C -0.873 173.593 174.700 -0.390 0.000 0.956 25 T CA 0.389 62.356 62.100 -0.221 0.000 0.987 25 T CB -0.436 68.293 68.868 -0.231 0.000 0.920 25 T HN 0.304 nan 8.240 nan 0.000 0.470 26 F N 3.226 123.019 119.950 -0.263 0.000 2.411 26 F HA 0.533 5.060 4.527 -0.000 0.000 0.350 26 F C 0.004 175.572 175.800 -0.388 0.000 1.114 26 F CA -0.938 56.959 58.000 -0.172 0.000 1.135 26 F CB 0.620 39.589 39.000 -0.052 0.000 1.120 26 F HN 0.458 nan 8.300 nan 0.000 0.495 27 F N 1.236 121.257 119.950 0.118 0.000 2.480 27 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 27 F C -0.013 175.843 175.800 0.093 0.000 1.091 27 F CA -1.082 56.934 58.000 0.028 0.000 0.972 27 F CB 1.363 40.299 39.000 -0.107 0.000 1.150 27 F HN 0.281 nan 8.300 nan 0.000 0.467 28 D N 2.037 122.570 120.400 0.221 0.000 2.499 28 D HA 0.523 5.163 4.640 -0.000 0.000 0.225 28 D C 0.012 176.401 176.300 0.148 0.000 1.124 28 D CA 0.382 54.481 54.000 0.165 0.000 0.938 28 D CB 0.132 40.987 40.800 0.092 0.000 1.014 28 D HN 0.859 nan 8.370 nan 0.000 0.517 29 G N 2.321 111.232 108.800 0.184 0.000 2.459 29 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.685 29 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.685 29 G C -0.982 173.855 174.900 -0.105 0.000 1.303 29 G CA -1.176 43.969 45.100 0.076 0.000 0.907 29 G HN 0.504 nan 8.290 nan 0.000 0.632 30 R N 1.699 121.895 120.500 -0.508 0.000 2.210 30 R HA 0.480 4.820 4.340 -0.000 0.000 0.338 30 R C -1.520 174.491 176.300 -0.482 0.000 1.062 30 R CA -1.300 54.372 56.100 -0.714 0.000 0.902 30 R CB 0.458 29.973 30.300 -1.309 0.000 1.050 30 R HN 0.504 nan 8.270 nan 0.000 0.461 31 P HA -0.025 nan 4.420 nan 0.000 0.265 31 P C -0.324 176.726 177.300 -0.418 0.000 1.193 31 P CA 0.060 62.753 63.100 -0.679 0.000 0.765 31 P CB 1.406 32.259 31.700 -1.412 0.000 0.823 32 A N 4.719 127.372 122.820 -0.278 0.000 1.935 32 A HA 0.276 4.596 4.320 -0.000 0.000 0.211 32 A C 1.376 178.937 177.584 -0.038 0.000 1.388 32 A CA 1.329 53.297 52.037 -0.116 0.000 0.600 32 A CB -1.335 17.613 19.000 -0.086 0.000 1.011 32 A HN 0.577 nan 8.150 nan 0.000 0.481 33 V N -1.670 118.211 119.914 -0.055 0.000 3.133 33 V HA 0.533 4.653 4.120 -0.000 0.000 0.305 33 V C -0.118 175.931 176.094 -0.075 0.000 1.084 33 V CA -0.121 62.193 62.300 0.024 0.000 1.089 33 V CB 0.405 32.226 31.823 -0.002 0.000 1.073 33 V HN 0.448 nan 8.190 nan 0.000 0.477 34 F N 1.179 121.072 119.950 -0.095 0.000 2.579 34 F HA 0.568 5.095 4.527 -0.000 0.000 0.324 34 F C -0.189 175.504 175.800 -0.179 0.000 1.058 34 F CA -0.686 57.169 58.000 -0.241 0.000 0.944 34 F CB 2.156 41.026 39.000 -0.217 0.000 1.245 34 F HN 0.638 nan 8.300 nan 0.000 0.477 35 D N 2.428 122.702 120.400 -0.210 0.000 2.349 35 D HA 0.226 4.866 4.640 -0.000 0.000 0.232 35 D C 0.912 177.142 176.300 -0.118 0.000 1.071 35 D CA 0.367 54.296 54.000 -0.119 0.000 0.832 35 D CB 1.852 42.545 40.800 -0.178 0.000 1.086 35 D HN 0.836 nan 8.370 nan 0.000 0.504 36 E N 2.865 123.090 120.200 0.042 0.000 2.253 36 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 36 E C 1.660 178.317 176.600 0.096 0.000 1.014 36 E CA 1.876 58.383 56.400 0.178 0.000 0.823 36 E CB -0.451 29.392 29.700 0.239 0.000 0.736 36 E HN 0.603 nan 8.360 nan 0.000 0.478 37 A N 0.553 123.375 122.820 0.003 0.000 2.169 37 A HA 0.036 4.356 4.320 -0.000 0.000 0.212 37 A C 1.721 179.287 177.584 -0.029 0.000 1.153 37 A CA 1.200 53.247 52.037 0.017 0.000 0.756 37 A CB 0.090 19.095 19.000 0.008 0.000 0.813 37 A HN 0.394 nan 8.150 nan 0.000 0.471 38 D N -0.563 119.747 120.400 -0.150 0.000 2.277 38 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 38 D C 0.061 176.351 176.300 -0.016 0.000 0.962 38 D CA 0.217 54.154 54.000 -0.105 0.000 0.865 38 D CB -0.202 40.513 40.800 -0.141 0.000 0.939 38 D HN 0.504 nan 8.370 nan 0.000 0.510 39 F N 2.492 122.556 119.950 0.190 0.000 2.572 39 F HA 0.112 4.639 4.527 -0.000 0.000 0.370 39 F C -1.342 174.472 175.800 0.023 0.000 1.103 39 F CA -1.554 56.494 58.000 0.080 0.000 1.286 39 F CB 0.049 39.078 39.000 0.048 0.000 1.105 39 F HN -0.152 nan 8.300 nan 0.000 0.583 40 P HA 0.386 nan 4.420 nan 0.000 0.285 40 P C -1.284 175.955 177.300 -0.101 0.000 1.259 40 P CA -0.323 62.743 63.100 -0.057 0.000 0.794 40 P CB 1.645 33.032 31.700 -0.522 0.000 0.940 41 A N 2.786 125.632 122.820 0.044 0.000 2.350 41 A HA 0.760 5.080 4.320 -0.000 0.000 0.318 41 A C -0.961 176.656 177.584 0.056 0.000 1.132 41 A CA -0.701 51.405 52.037 0.114 0.000 0.811 41 A CB 1.528 20.826 19.000 0.496 0.000 1.313 41 A HN 0.347 nan 8.150 nan 0.000 0.454 42 V N 0.067 119.987 119.914 0.011 0.000 2.733 42 V HA 0.723 4.843 4.120 -0.000 0.000 0.306 42 V C -0.092 176.172 176.094 0.282 0.000 1.084 42 V CA -0.182 62.142 62.300 0.041 0.000 0.905 42 V CB 1.553 33.193 31.823 -0.304 0.000 1.010 42 V HN 1.459 nan 8.190 nan 0.000 0.424 43 A N 4.030 127.111 122.820 0.435 0.000 2.371 43 A HA 0.931 5.251 4.320 -0.000 0.000 0.311 43 A C -1.125 176.740 177.584 0.468 0.000 1.068 43 A CA -0.610 51.719 52.037 0.487 0.000 0.744 43 A CB 1.923 21.210 19.000 0.478 0.000 1.239 43 A HN 0.712 nan 8.150 nan 0.000 0.435 44 V N 3.226 123.393 119.914 0.421 0.000 2.495 44 V HA 0.739 4.859 4.120 -0.000 0.000 0.298 44 V C -0.799 175.509 176.094 0.356 0.000 1.031 44 V CA -0.276 62.201 62.300 0.294 0.000 0.871 44 V CB 0.645 32.597 31.823 0.214 0.000 0.988 44 V HN 1.030 nan 8.190 nan 0.000 0.432 45 Y N 2.951 123.323 120.300 0.120 0.000 2.702 45 Y HA 0.795 5.345 4.550 -0.000 0.000 0.336 45 Y C -1.717 174.239 175.900 0.093 0.000 1.203 45 Y CA -1.544 56.595 58.100 0.065 0.000 1.072 45 Y CB 1.153 39.622 38.460 0.015 0.000 1.327 45 Y HN 0.400 nan 8.280 nan 0.000 0.456 46 L N 2.197 123.513 121.223 0.154 0.000 2.334 46 L HA 0.933 5.273 4.340 -0.000 0.000 0.270 46 L C -0.219 176.767 176.870 0.193 0.000 1.018 46 L CA -0.751 54.144 54.840 0.092 0.000 0.811 46 L CB 2.397 44.383 42.059 -0.121 0.000 1.271 46 L HN 0.991 nan 8.230 nan 0.000 0.443 47 T N -3.084 111.602 114.554 0.220 0.000 2.843 47 T HA 0.551 4.901 4.350 -0.000 0.000 0.302 47 T C 0.483 175.313 174.700 0.216 0.000 1.232 47 T CA -0.145 62.091 62.100 0.226 0.000 1.009 47 T CB 1.675 70.708 68.868 0.274 0.000 1.254 47 T HN 0.997 nan 8.240 nan 0.000 0.504 48 G N 0.482 109.401 108.800 0.198 0.000 2.187 48 G HA2 0.046 4.006 3.960 -0.000 0.000 0.261 48 G HA3 0.046 4.006 3.960 -0.000 0.000 0.261 48 G C 0.504 175.545 174.900 0.234 0.000 1.000 48 G CA 0.199 45.411 45.100 0.187 0.000 0.718 48 G HN 1.764 nan 8.290 nan 0.000 0.519 49 A N 0.338 123.346 122.820 0.314 0.000 2.545 49 A HA 0.512 4.832 4.320 -0.000 0.000 0.253 49 A C 0.670 178.570 177.584 0.525 0.000 1.074 49 A CA 1.127 53.470 52.037 0.510 0.000 0.760 49 A CB 0.082 19.468 19.000 0.644 0.000 1.005 49 A HN 1.381 nan 8.150 nan 0.000 0.506 50 E N 2.663 123.067 120.200 0.341 0.000 2.366 50 E HA 0.383 4.733 4.350 -0.000 0.000 0.278 50 E C -1.417 174.788 176.600 -0.658 0.000 0.923 50 E CA -0.845 55.491 56.400 -0.107 0.000 0.761 50 E CB 0.862 30.535 29.700 -0.044 0.000 1.231 50 E HN 0.571 nan 8.360 nan 0.000 0.443 51 Y N 2.600 122.044 120.300 -1.426 0.000 2.425 51 Y HA 0.288 4.838 4.550 -0.000 0.000 0.331 51 Y C -0.210 175.294 175.900 -0.661 0.000 1.157 51 Y CA 0.876 58.058 58.100 -1.529 0.000 1.372 51 Y CB 0.943 38.672 38.460 -1.218 0.000 1.253 51 Y HN 0.744 nan 8.280 nan 0.000 0.536 52 T N 0.926 114.896 114.554 -0.974 0.000 2.831 52 T HA 0.565 4.915 4.350 -0.000 0.000 0.287 52 T C 0.465 174.733 174.700 -0.720 0.000 1.070 52 T CA -0.660 61.073 62.100 -0.612 0.000 1.010 52 T CB 1.037 69.696 68.868 -0.349 0.000 1.264 52 T HN 1.452 nan 8.240 nan 0.000 0.532 53 G N -0.425 108.148 108.800 -0.377 0.000 2.338 53 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.296 53 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.296 53 G C 0.491 175.243 174.900 -0.247 0.000 1.040 53 G CA 1.300 46.235 45.100 -0.276 0.000 1.004 53 G HN 1.360 nan 8.290 nan 0.000 0.509 54 E N -0.509 119.609 120.200 -0.137 0.000 2.166 54 E HA 0.167 4.517 4.350 -0.000 0.000 0.192 54 E C 1.948 178.567 176.600 0.032 0.000 0.967 54 E CA 1.270 57.721 56.400 0.085 0.000 0.840 54 E CB -0.389 29.468 29.700 0.263 0.000 0.795 54 E HN 0.788 nan 8.360 nan 0.000 0.470 55 E N -0.245 119.951 120.200 -0.006 0.000 2.150 55 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 55 E C 1.920 178.512 176.600 -0.014 0.000 0.985 55 E CA 0.900 57.296 56.400 -0.008 0.000 0.814 55 E CB -0.076 29.613 29.700 -0.018 0.000 0.752 55 E HN 0.525 nan 8.360 nan 0.000 0.466 56 L N 0.254 121.458 121.223 -0.032 0.000 2.529 56 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 56 L C 0.081 176.940 176.870 -0.019 0.000 1.113 56 L CA 0.175 54.997 54.840 -0.030 0.000 0.861 56 L CB 0.052 42.081 42.059 -0.049 0.000 1.012 56 L HN 0.144 nan 8.230 nan 0.000 0.461 57 D N 0.937 121.332 120.400 -0.009 0.000 3.241 57 D HA -0.151 4.489 4.640 -0.000 0.000 0.248 57 D C -0.399 175.908 176.300 0.012 0.000 1.093 57 D CA 0.727 54.740 54.000 0.021 0.000 0.940 57 D CB -0.517 40.297 40.800 0.024 0.000 0.980 57 D HN 0.419 nan 8.370 nan 0.000 0.421 58 S N 0.817 116.509 115.700 -0.014 0.000 2.570 58 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 58 S C -0.504 174.063 174.600 -0.055 0.000 1.149 58 S CA -0.689 57.493 58.200 -0.029 0.000 0.837 58 S CB 1.707 64.866 63.200 -0.068 0.000 1.124 58 S HN 0.116 nan 8.310 nan 0.000 0.465 59 D N 0.445 120.864 120.400 0.032 0.000 2.889 59 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 59 D C -0.525 175.817 176.300 0.071 0.000 1.270 59 D CA -0.200 53.886 54.000 0.143 0.000 0.838 59 D CB -0.426 40.498 40.800 0.208 0.000 1.040 59 D HN 0.393 nan 8.370 nan 0.000 0.480 60 T N 0.946 115.405 114.554 -0.159 0.000 2.733 60 T HA 0.234 4.584 4.350 -0.000 0.000 0.294 60 T C -0.414 174.117 174.700 -0.282 0.000 0.956 60 T CA -0.500 61.509 62.100 -0.151 0.000 0.987 60 T CB 0.635 69.404 68.868 -0.166 0.000 0.920 60 T HN 0.135 nan 8.240 nan 0.000 0.470 61 W N 2.092 123.133 121.300 -0.432 0.000 2.415 61 W HA 0.583 5.243 4.660 0.000 0.000 0.355 61 W C 0.386 176.596 176.519 -0.515 0.000 1.161 61 W CA -0.687 56.364 57.345 -0.491 0.000 1.315 61 W CB 0.941 29.999 29.460 -0.671 0.000 1.261 61 W HN 0.481 nan 8.180 nan 0.000 0.636 62 Q N 1.334 121.096 119.800 -0.063 0.000 2.372 62 Q HA 0.756 5.096 4.340 -0.000 0.000 0.273 62 Q C -1.224 174.918 176.000 0.236 0.000 1.078 62 Q CA -0.572 55.260 55.803 0.048 0.000 0.806 62 Q CB 2.187 30.926 28.738 0.003 0.000 1.332 62 Q HN 0.585 nan 8.270 nan 0.000 0.435 63 A N 2.605 125.612 122.820 0.311 0.000 2.557 63 A HA 0.642 4.962 4.320 -0.000 0.000 0.292 63 A C -1.770 175.928 177.584 0.189 0.000 1.139 63 A CA -0.688 51.528 52.037 0.299 0.000 0.665 63 A CB 1.893 21.133 19.000 0.400 0.000 1.285 63 A HN 0.737 nan 8.150 nan 0.000 0.433 64 E N -0.175 120.112 120.200 0.145 0.000 2.187 64 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 64 E C -1.862 174.759 176.600 0.035 0.000 0.896 64 E CA -0.655 55.780 56.400 0.059 0.000 0.766 64 E CB 1.643 31.368 29.700 0.042 0.000 1.142 64 E HN 0.561 nan 8.360 nan 0.000 0.408 65 L N 5.527 126.729 121.223 -0.035 0.000 2.272 65 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 65 L C -1.215 175.563 176.870 -0.153 0.000 1.032 65 L CA -0.221 54.600 54.840 -0.031 0.000 0.810 65 L CB 0.769 42.842 42.059 0.023 0.000 1.205 65 L HN 0.601 nan 8.230 nan 0.000 0.422 66 H N 5.943 124.814 119.070 -0.331 0.000 2.499 66 H HA 0.555 5.111 4.556 -0.000 0.000 0.340 66 H C -0.913 174.239 175.328 -0.293 0.000 1.148 66 H CA -0.663 55.110 56.048 -0.459 0.000 1.215 66 H CB 2.299 31.373 29.762 -1.147 0.000 1.529 66 H HN 0.512 nan 8.280 nan 0.000 0.510 67 I N 2.215 122.785 120.570 -0.000 0.000 2.560 67 I HA 0.082 4.252 4.170 -0.000 0.000 0.278 67 I C -0.413 175.744 176.117 0.066 0.000 1.089 67 I CA -0.043 61.316 61.300 0.098 0.000 1.086 67 I CB 1.829 39.922 38.000 0.155 0.000 1.202 67 I HN 0.461 nan 8.210 nan 0.000 0.471 68 E N 4.530 124.793 120.200 0.105 0.000 2.191 68 E HA 0.626 4.976 4.350 -0.000 0.000 0.278 68 E C -1.225 175.306 176.600 -0.115 0.000 0.972 68 E CA -0.708 55.640 56.400 -0.086 0.000 0.804 68 E CB 2.133 31.752 29.700 -0.135 0.000 1.110 68 E HN 0.245 nan 8.360 nan 0.000 0.394 69 V N 5.211 124.954 119.914 -0.284 0.000 2.370 69 V HA 0.346 4.466 4.120 -0.000 0.000 0.283 69 V C -0.785 175.082 176.094 -0.379 0.000 1.023 69 V CA -0.558 61.603 62.300 -0.232 0.000 0.857 69 V CB 0.509 32.222 31.823 -0.184 0.000 0.985 69 V HN 0.525 nan 8.190 nan 0.000 0.443 70 F N 5.369 125.181 119.950 -0.230 0.000 2.450 70 F HA 0.766 5.293 4.527 -0.000 0.000 0.332 70 F C 0.159 175.865 175.800 -0.156 0.000 1.093 70 F CA -0.594 57.267 58.000 -0.233 0.000 1.003 70 F CB 1.319 40.057 39.000 -0.437 0.000 1.151 70 F HN 0.195 nan 8.300 nan 0.000 0.474 71 L N 2.066 123.209 121.223 -0.133 0.000 2.397 71 L HA 0.545 4.885 4.340 -0.000 0.000 0.251 71 L C -2.638 173.694 176.870 -0.897 0.000 1.064 71 L CA -2.510 52.100 54.840 -0.383 0.000 0.859 71 L CB 2.698 44.642 42.059 -0.190 0.000 1.468 71 L HN 0.269 nan 8.230 nan 0.000 0.411 72 P HA 0.004 nan 4.420 nan 0.000 0.266 72 P C 0.003 177.078 177.300 -0.376 0.000 1.195 72 P CA 0.177 62.842 63.100 -0.724 0.000 0.768 72 P CB 0.759 32.253 31.700 -0.343 0.000 0.838 73 A N 3.112 125.771 122.820 -0.269 0.000 2.032 73 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 73 A C 2.180 179.689 177.584 -0.126 0.000 1.165 73 A CA 2.474 54.413 52.037 -0.164 0.000 0.645 73 A CB -1.622 17.289 19.000 -0.148 0.000 0.807 73 A HN 0.598 nan 8.150 nan 0.000 0.453 74 Q N -1.166 118.567 119.800 -0.112 0.000 2.360 74 Q HA 0.582 4.922 4.340 -0.000 0.000 0.202 74 Q C 0.945 176.906 176.000 -0.065 0.000 0.915 74 Q CA 0.691 56.447 55.803 -0.078 0.000 0.943 74 Q CB -1.686 27.016 28.738 -0.060 0.000 1.064 74 Q HN 1.405 nan 8.270 nan 0.000 0.511 75 V N 2.099 121.968 119.914 -0.074 0.000 2.872 75 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 75 V C -1.573 174.504 176.094 -0.029 0.000 1.072 75 V CA -1.304 60.969 62.300 -0.045 0.000 1.148 75 V CB 0.239 32.034 31.823 -0.047 0.000 0.954 75 V HN 0.377 nan 8.190 nan 0.000 0.490 76 P HA 0.312 nan 4.420 nan 0.000 0.275 76 P C 0.664 177.964 177.300 -0.000 0.000 1.228 76 P CA 0.518 63.607 63.100 -0.018 0.000 0.786 76 P CB 1.441 33.135 31.700 -0.010 0.000 0.927 77 A N 2.991 125.794 122.820 -0.029 0.000 1.927 77 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 77 A C 2.336 179.969 177.584 0.083 0.000 1.185 77 A CA 2.318 54.352 52.037 -0.006 0.000 0.639 77 A CB -1.645 17.237 19.000 -0.197 0.000 0.820 77 A HN 0.603 nan 8.150 nan 0.000 0.451 78 S N -0.762 114.965 115.700 0.046 0.000 2.374 78 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 78 S C 1.887 176.551 174.600 0.107 0.000 1.037 78 S CA 1.570 59.812 58.200 0.071 0.000 1.024 78 S CB -0.350 62.873 63.200 0.038 0.000 0.861 78 S HN 0.753 nan 8.310 nan 0.000 0.456 79 E N 0.696 120.955 120.200 0.097 0.000 2.118 79 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 79 E C 1.930 178.640 176.600 0.183 0.000 0.992 79 E CA 0.942 57.418 56.400 0.126 0.000 0.804 79 E CB -0.139 29.617 29.700 0.093 0.000 0.741 79 E HN 0.457 nan 8.360 nan 0.000 0.458 80 L N 0.593 121.921 121.223 0.174 0.000 2.056 80 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 80 L C 2.101 179.131 176.870 0.267 0.000 1.078 80 L CA 1.127 56.084 54.840 0.196 0.000 0.749 80 L CB -0.295 41.869 42.059 0.175 0.000 0.901 80 L HN 0.082 nan 8.230 nan 0.000 0.433 81 D N 0.277 120.841 120.400 0.274 0.000 2.123 81 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 81 D C 2.230 178.645 176.300 0.192 0.000 0.992 81 D CA 1.454 55.604 54.000 0.250 0.000 0.833 81 D CB -0.130 40.781 40.800 0.186 0.000 0.954 81 D HN 0.298 nan 8.370 nan 0.000 0.455 82 A N 0.875 123.800 122.820 0.175 0.000 1.873 82 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 82 A C 1.315 178.994 177.584 0.159 0.000 1.193 82 A CA 0.831 52.949 52.037 0.135 0.000 0.629 82 A CB -0.908 18.165 19.000 0.122 0.000 0.826 82 A HN 0.370 nan 8.150 nan 0.000 0.447 86 S N 0.221 115.937 115.700 0.025 0.000 2.395 86 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 86 S C 1.906 176.480 174.600 -0.044 0.000 1.027 86 S CA 1.317 59.492 58.200 -0.041 0.000 0.965 86 S CB -0.055 63.057 63.200 -0.147 0.000 0.812 86 S HN 0.528 nan 8.310 nan 0.000 0.482 87 R N -0.847 119.619 120.500 -0.058 0.000 2.531 87 R HA 0.370 4.710 4.340 -0.000 0.000 0.316 87 R C 0.469 176.842 176.300 0.121 0.000 0.955 87 R CA -0.003 56.101 56.100 0.006 0.000 1.120 87 R CB 0.460 30.686 30.300 -0.124 0.000 1.361 87 R HN 0.295 nan 8.270 nan 0.000 0.534 88 I N -0.641 120.036 120.570 0.179 0.000 3.809 88 I HA 0.005 4.175 4.170 -0.000 0.000 0.245 88 I C 1.939 178.166 176.117 0.183 0.000 1.119 88 I CA 0.138 61.565 61.300 0.211 0.000 1.597 88 I CB -1.455 36.731 38.000 0.310 0.000 1.605 88 I HN -0.104 nan 8.210 nan 0.000 0.441 89 Y N 3.404 123.778 120.300 0.124 0.000 2.096 89 Y HA -0.247 4.303 4.550 -0.000 0.000 0.276 89 Y C -0.450 175.490 175.900 0.067 0.000 1.209 89 Y CA 2.788 60.955 58.100 0.111 0.000 1.137 89 Y CB -1.972 36.539 38.460 0.084 0.000 0.956 89 Y HN 0.165 nan 8.280 nan 0.000 0.506 90 P HA -0.123 nan 4.420 nan 0.000 0.216 90 P C 0.664 177.885 177.300 -0.132 0.000 1.153 90 P CA 1.466 64.527 63.100 -0.066 0.000 0.848 90 P CB -0.094 31.622 31.700 0.026 0.000 0.787 94 D N 0.219 120.542 120.400 -0.128 0.000 2.484 94 D HA 0.471 5.111 4.640 -0.000 0.000 0.206 94 D C -1.596 174.648 176.300 -0.095 0.000 1.322 94 D CA -0.028 53.911 54.000 -0.101 0.000 0.913 94 D CB 0.625 41.385 40.800 -0.067 0.000 1.559 94 D HN 0.294 nan 8.370 nan 0.000 0.565 95 I N 6.218 126.725 120.570 -0.105 0.000 2.595 95 I HA 0.276 4.446 4.170 -0.000 0.000 0.275 95 I C -1.414 174.658 176.117 -0.076 0.000 1.092 95 I CA -1.847 59.399 61.300 -0.091 0.000 1.145 95 I CB 1.706 39.639 38.000 -0.112 0.000 1.276 95 I HN 0.253 nan 8.210 nan 0.000 0.497 96 P HA -0.265 nan 4.420 nan 0.000 0.217 96 P C 1.434 178.706 177.300 -0.047 0.000 1.151 96 P CA 1.538 64.610 63.100 -0.046 0.000 0.849 96 P CB 0.439 32.118 31.700 -0.034 0.000 0.787 97 A N -0.295 122.495 122.820 -0.050 0.000 1.933 97 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 97 A C 2.256 179.804 177.584 -0.060 0.000 1.175 97 A CA 1.532 53.538 52.037 -0.052 0.000 0.628 97 A CB -1.505 17.463 19.000 -0.054 0.000 0.814 97 A HN 0.198 nan 8.150 nan 0.000 0.444 98 L N -0.129 121.050 121.223 -0.072 0.000 2.044 98 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 98 L C 2.821 179.650 176.870 -0.069 0.000 1.075 98 L CA 2.544 57.334 54.840 -0.083 0.000 0.747 98 L CB -1.054 40.939 42.059 -0.110 0.000 0.903 98 L HN 0.430 nan 8.230 nan 0.000 0.435 99 S N -0.703 114.958 115.700 -0.064 0.000 2.380 99 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 99 S C 1.794 176.378 174.600 -0.027 0.000 1.043 99 S CA 1.999 60.171 58.200 -0.046 0.000 1.038 99 S CB -0.840 62.334 63.200 -0.045 0.000 0.872 99 S HN 0.591 nan 8.310 nan 0.000 0.456 100 D N 0.479 120.861 120.400 -0.029 0.000 2.350 100 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 100 D C 1.513 177.806 176.300 -0.013 0.000 0.968 100 D CA 0.467 54.456 54.000 -0.019 0.000 0.894 100 D CB 0.069 40.854 40.800 -0.024 0.000 0.909 100 D HN 0.518 nan 8.370 nan 0.000 0.520 101 L N 0.376 121.587 121.223 -0.021 0.000 2.513 101 L HA 0.203 4.543 4.340 -0.000 0.000 0.222 101 L C 1.339 178.225 176.870 0.027 0.000 1.096 101 L CA 0.125 54.956 54.840 -0.014 0.000 0.857 101 L CB 0.161 42.189 42.059 -0.053 0.000 1.026 101 L HN -0.015 nan 8.230 nan 0.000 0.469 102 I N -4.784 115.806 120.570 0.032 0.000 3.436 102 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 102 I C 0.891 177.058 176.117 0.083 0.000 1.143 102 I CA -0.520 60.837 61.300 0.095 0.000 1.009 102 I CB 1.659 39.703 38.000 0.074 0.000 1.301 102 I HN -0.136 nan 8.210 nan 0.000 0.503 103 T N -1.997 112.620 114.554 0.105 0.000 2.955 103 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 103 T C 0.561 175.292 174.700 0.051 0.000 1.002 103 T CA 0.417 62.557 62.100 0.067 0.000 0.970 103 T CB -0.305 68.601 68.868 0.064 0.000 1.091 103 T HN 0.957 nan 8.240 nan 0.000 0.495 107 A N 3.766 126.712 122.820 0.209 0.000 2.492 107 A HA 0.645 4.965 4.320 -0.000 0.000 0.236 107 A C 1.133 178.666 177.584 -0.084 0.000 1.078 107 A CA 1.060 53.073 52.037 -0.041 0.000 0.773 107 A CB 0.925 19.907 19.000 -0.029 0.000 1.023 107 A HN 1.711 nan 8.150 nan 0.000 0.504 108 S N -0.083 115.494 115.700 -0.206 0.000 3.429 108 S HA 0.535 5.005 4.470 -0.000 0.000 0.237 108 S C 0.688 175.222 174.600 -0.110 0.000 1.037 108 S CA 0.895 59.023 58.200 -0.121 0.000 0.806 108 S CB -0.035 63.093 63.200 -0.120 0.000 0.882 108 S HN 1.693 nan 8.310 nan 0.000 0.556 109 G N -0.459 108.251 108.800 -0.151 0.000 2.788 109 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 109 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 109 G C -2.319 172.552 174.900 -0.048 0.000 1.392 109 G CA -0.474 44.578 45.100 -0.081 0.000 0.810 109 G HN 0.321 nan 8.290 nan 0.000 0.508 110 Y N 0.930 121.126 120.300 -0.173 0.000 2.287 110 Y HA 0.420 4.970 4.550 -0.000 0.000 0.325 110 Y C -1.483 174.261 175.900 -0.261 0.000 1.139 110 Y CA -0.837 57.124 58.100 -0.232 0.000 1.167 110 Y CB 1.519 39.843 38.460 -0.227 0.000 1.158 110 Y HN 0.433 nan 8.280 nan 0.000 0.434 111 D N 4.930 125.019 120.400 -0.517 0.000 2.498 111 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 111 D C -1.296 174.685 176.300 -0.531 0.000 1.070 111 D CA -0.406 53.376 54.000 -0.363 0.000 0.842 111 D CB 1.832 42.548 40.800 -0.139 0.000 1.361 111 D HN 0.421 nan 8.370 nan 0.000 0.484 112 Y N 1.358 121.588 120.300 -0.118 0.000 2.425 112 Y HA 0.318 4.868 4.550 -0.000 0.000 0.347 112 Y C 1.039 176.907 175.900 -0.054 0.000 0.976 112 Y CA -0.376 57.663 58.100 -0.101 0.000 1.190 112 Y CB 0.884 39.313 38.460 -0.051 0.000 1.136 112 Y HN -0.022 nan 8.280 nan 0.000 0.517 113 R N 1.761 122.301 120.500 0.067 0.000 2.875 113 R HA 0.980 5.320 4.340 -0.000 0.000 0.251 113 R C -0.106 176.245 176.300 0.084 0.000 1.123 113 R CA -1.134 55.026 56.100 0.099 0.000 1.064 113 R CB 1.105 31.495 30.300 0.150 0.000 1.205 113 R HN 0.659 nan 8.270 nan 0.000 0.503 114 R N 0.317 120.759 120.500 -0.096 0.000 2.781 114 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 114 R C -1.677 173.993 176.300 -1.050 0.000 1.025 114 R CA -0.815 54.970 56.100 -0.526 0.000 0.914 114 R CB 0.596 30.707 30.300 -0.314 0.000 1.236 114 R HN 0.796 nan 8.270 nan 0.000 0.465 115 D N 0.354 119.829 120.400 -1.541 0.000 2.393 115 D HA 0.175 4.815 4.640 -0.000 0.000 0.232 115 D C -0.338 175.645 176.300 -0.528 0.000 1.192 115 D CA -0.201 53.049 54.000 -1.251 0.000 0.882 115 D CB 0.880 40.722 40.800 -1.596 0.000 1.038 115 D HN 0.465 nan 8.370 nan 0.000 0.499 116 D N 2.719 122.940 120.400 -0.298 0.000 2.363 116 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 116 D C 1.231 177.463 176.300 -0.112 0.000 0.994 116 D CA 0.785 54.683 54.000 -0.170 0.000 0.890 116 D CB 0.350 41.089 40.800 -0.102 0.000 0.906 116 D HN 0.724 nan 8.370 nan 0.000 0.530 117 D N 0.684 121.024 120.400 -0.100 0.000 2.278 117 D HA 0.212 4.852 4.640 -0.000 0.000 0.228 117 D C 1.972 178.240 176.300 -0.053 0.000 1.020 117 D CA 0.927 54.898 54.000 -0.048 0.000 0.922 117 D CB -0.362 40.435 40.800 -0.005 0.000 1.051 117 D HN 0.162 nan 8.370 nan 0.000 0.452 118 A N -1.495 121.293 122.820 -0.053 0.000 2.115 118 A HA 0.515 4.835 4.320 -0.000 0.000 0.211 118 A C 2.246 179.784 177.584 -0.077 0.000 1.169 118 A CA 1.456 53.471 52.037 -0.037 0.000 0.787 118 A CB -0.056 18.953 19.000 0.015 0.000 0.858 118 A HN 1.731 nan 8.150 nan 0.000 0.474 119 G N -2.346 106.355 108.800 -0.166 0.000 2.225 119 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.264 119 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.264 119 G C 0.853 175.655 174.900 -0.163 0.000 1.060 119 G CA 0.691 45.664 45.100 -0.211 0.000 0.833 119 G HN 1.438 nan 8.290 nan 0.000 0.498 120 L N -0.928 120.219 121.223 -0.126 0.000 2.209 120 L HA 0.619 4.959 4.340 -0.000 0.000 0.207 120 L C 1.727 178.662 176.870 0.108 0.000 1.094 120 L CA 1.798 56.679 54.840 0.068 0.000 0.790 120 L CB -0.821 41.396 42.059 0.263 0.000 0.932 120 L HN 1.108 nan 8.230 nan 0.000 0.447 121 W N -1.125 120.160 121.300 -0.025 0.000 3.055 121 W HA 0.694 5.354 4.660 -0.000 0.000 0.340 121 W C -0.553 175.875 176.519 -0.153 0.000 1.180 121 W CA -0.375 56.867 57.345 -0.171 0.000 1.077 121 W CB 0.871 30.287 29.460 -0.074 0.000 1.479 121 W HN 0.271 nan 8.180 nan 0.000 0.593 122 S N 0.798 116.678 115.700 0.300 0.000 2.543 122 S HA 0.646 5.116 4.470 -0.000 0.000 0.271 122 S C -0.841 173.884 174.600 0.209 0.000 1.148 122 S CA -0.401 57.914 58.200 0.192 0.000 0.914 122 S CB 1.496 64.691 63.200 -0.009 0.000 1.096 122 S HN 0.918 nan 8.310 nan 0.000 0.471 123 S N 1.429 117.227 115.700 0.162 0.000 2.740 123 S HA 0.967 5.437 4.470 -0.000 0.000 0.300 123 S C -0.669 173.820 174.600 -0.185 0.000 1.147 123 S CA -0.741 57.354 58.200 -0.174 0.000 0.871 123 S CB 1.397 64.211 63.200 -0.645 0.000 1.173 123 S HN 2.038 nan 8.310 nan 0.000 0.510 124 A N 0.687 123.291 122.820 -0.359 0.000 2.353 124 A HA 0.678 4.998 4.320 -0.000 0.000 0.299 124 A C -1.565 175.682 177.584 -0.561 0.000 1.089 124 A CA -0.459 51.239 52.037 -0.566 0.000 0.736 124 A CB 1.138 19.866 19.000 -0.454 0.000 1.195 124 A HN 0.772 nan 8.150 nan 0.000 0.447 125 D N 2.573 122.609 120.400 -0.607 0.000 2.453 125 D HA 0.442 5.082 4.640 -0.000 0.000 0.238 125 D C -1.135 174.931 176.300 -0.390 0.000 1.088 125 D CA -0.145 53.640 54.000 -0.360 0.000 0.854 125 D CB 1.142 41.848 40.800 -0.157 0.000 1.076 125 D HN 0.345 nan 8.370 nan 0.000 0.533 126 L N 4.400 125.477 121.223 -0.243 0.000 2.265 126 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 126 L C -0.270 176.488 176.870 -0.186 0.000 1.058 126 L CA 0.034 54.795 54.840 -0.130 0.000 0.809 126 L CB 0.982 43.097 42.059 0.094 0.000 1.179 126 L HN 0.484 nan 8.230 nan 0.000 0.429 127 T N 1.394 115.755 114.554 -0.322 0.000 2.887 127 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 127 T C -0.754 173.663 174.700 -0.471 0.000 1.021 127 T CA -0.593 61.274 62.100 -0.389 0.000 1.000 127 T CB 1.227 69.804 68.868 -0.486 0.000 1.034 127 T HN 0.363 nan 8.240 nan 0.000 0.467 128 Y N -0.016 120.196 120.300 -0.147 0.000 2.536 128 Y HA 0.631 5.181 4.550 -0.000 0.000 0.347 128 Y C -0.401 175.458 175.900 -0.068 0.000 1.000 128 Y CA -1.293 56.762 58.100 -0.074 0.000 1.051 128 Y CB 2.264 40.695 38.460 -0.049 0.000 1.259 128 Y HN 0.560 nan 8.280 nan 0.000 0.468 129 V N 4.675 124.669 119.914 0.133 0.000 2.370 129 V HA 0.497 4.617 4.120 -0.000 0.000 0.283 129 V C -0.247 175.922 176.094 0.125 0.000 1.023 129 V CA -0.639 61.718 62.300 0.096 0.000 0.857 129 V CB 0.901 32.762 31.823 0.063 0.000 0.985 129 V HN 0.604 nan 8.190 nan 0.000 0.443 130 I N 2.415 123.072 120.570 0.146 0.000 2.785 130 I HA 0.929 5.099 4.170 -0.000 0.000 0.302 130 I C -0.151 176.121 176.117 0.258 0.000 1.069 130 I CA -0.489 60.914 61.300 0.171 0.000 1.045 130 I CB 2.699 40.786 38.000 0.146 0.000 1.236 130 I HN 0.611 nan 8.210 nan 0.000 0.429 131 T N 1.824 116.517 114.554 0.233 0.000 2.863 131 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 131 T C -0.882 173.985 174.700 0.279 0.000 1.009 131 T CA -0.554 61.652 62.100 0.176 0.000 0.989 131 T CB 1.521 70.422 68.868 0.056 0.000 1.004 131 T HN 0.890 nan 8.240 nan 0.000 0.455 132 Y N -1.036 119.339 120.300 0.125 0.000 2.689 132 Y HA 0.786 5.336 4.550 -0.000 0.000 0.333 132 Y C -0.751 175.243 175.900 0.156 0.000 1.208 132 Y CA -1.380 56.786 58.100 0.110 0.000 1.055 132 Y CB 0.819 39.335 38.460 0.092 0.000 1.304 132 Y HN 0.666 nan 8.280 nan 0.000 0.455 133 E N 0.000 120.326 120.200 0.211 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.494 56.400 0.156 0.000 0.976 133 E CB 0.000 29.773 29.700 0.122 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440