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 2rh0_1_B DATA FIRST_RESID 6 DATA SEQUENCE EERSGVVPCG TPWGQWYQTL EEVFIEVQVP PGTRAQDIQC GLQSRHVALA DATA SEQUENCE VGGREILKGK LFDSTIADEG TWTLEDRKXV RIVLTKTKRD AANCWTSLLE DATA SEQUENCE SEYAADPWVQ DQXQRKLTLE RFQKENPGFD FS 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.593 176.600 -0.012 0.000 1.382 6 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 6 E CB 0.000 29.709 29.700 0.016 0.000 0.812 7 E N 2.341 122.530 120.200 -0.019 0.000 2.418 7 E HA -0.067 4.281 4.350 -0.003 0.000 0.197 7 E C 1.771 178.324 176.600 -0.079 0.000 1.026 7 E CA 0.923 57.305 56.400 -0.030 0.000 0.862 7 E CB -0.782 28.910 29.700 -0.014 0.000 0.799 7 E HN 0.163 nan 8.360 nan 0.000 0.518 8 R N 0.728 121.170 120.500 -0.097 0.000 2.148 8 R HA 0.020 4.359 4.340 -0.003 0.000 0.227 8 R C 0.922 177.134 176.300 -0.146 0.000 1.103 8 R CA 0.650 56.654 56.100 -0.160 0.000 0.983 8 R CB -0.261 29.956 30.300 -0.138 0.000 0.874 8 R HN 0.222 nan 8.270 nan 0.000 0.451 9 S N 0.107 115.758 115.700 -0.081 0.000 2.549 9 S HA 0.238 4.706 4.470 -0.003 0.000 0.286 9 S C 1.181 175.744 174.600 -0.061 0.000 1.314 9 S CA 0.548 58.714 58.200 -0.055 0.000 1.062 9 S CB 1.143 64.337 63.200 -0.010 0.000 0.865 9 S HN 0.608 nan 8.310 nan 0.000 0.498 10 G N 1.090 109.854 108.800 -0.060 0.000 2.168 10 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.263 10 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.263 10 G C 0.246 175.087 174.900 -0.097 0.000 0.977 10 G CA 0.221 45.291 45.100 -0.051 0.000 0.659 10 G HN 1.488 nan 8.290 nan 0.000 0.533 11 V N -1.137 118.674 119.914 -0.171 0.000 2.530 11 V HA 0.715 4.833 4.120 -0.003 0.000 0.282 11 V C 0.627 176.572 176.094 -0.249 0.000 1.048 11 V CA -0.736 61.422 62.300 -0.237 0.000 0.997 11 V CB 1.783 33.355 31.823 -0.417 0.000 0.987 11 V HN 0.680 nan 8.190 nan 0.000 0.477 12 V N 6.976 126.782 119.914 -0.180 0.000 2.318 12 V HA 0.429 4.547 4.120 -0.003 0.000 0.271 12 V C -1.660 174.316 176.094 -0.196 0.000 1.030 12 V CA -1.132 61.068 62.300 -0.166 0.000 0.844 12 V CB 0.562 32.312 31.823 -0.121 0.000 1.015 12 V HN 0.951 nan 8.190 nan 0.000 0.460 13 P HA 0.335 nan 4.420 nan 0.000 0.282 13 P C -0.886 176.218 177.300 -0.326 0.000 1.259 13 P CA -0.566 62.410 63.100 -0.208 0.000 0.826 13 P CB 1.690 33.308 31.700 -0.136 0.000 1.064 14 C N 2.397 121.368 119.300 -0.548 0.000 2.281 14 C HA 0.696 5.154 4.460 -0.003 0.000 0.323 14 C C 0.922 175.726 174.990 -0.310 0.000 1.270 14 C CA -0.100 58.608 59.018 -0.518 0.000 1.559 14 C CB -0.601 26.622 27.740 -0.863 0.000 2.239 14 C HN 0.753 nan 8.230 nan 0.000 0.488 15 G N 4.725 113.414 108.800 -0.184 0.000 2.527 15 G HA2 0.539 4.498 3.960 -0.003 0.000 0.248 15 G HA3 0.539 4.498 3.960 -0.003 0.000 0.248 15 G C 0.046 174.834 174.900 -0.186 0.000 1.231 15 G CA 0.617 45.625 45.100 -0.153 0.000 0.838 15 G HN 1.128 nan 8.290 nan 0.000 0.570 16 T N -1.032 113.329 114.554 -0.321 0.000 2.812 16 T HA 0.586 4.934 4.350 -0.003 0.000 0.294 16 T C -2.072 172.309 174.700 -0.531 0.000 1.159 16 T CA -1.228 60.559 62.100 -0.521 0.000 1.008 16 T CB 1.888 70.095 68.868 -1.102 0.000 1.289 16 T HN 0.157 nan 8.240 nan 0.000 0.514 17 P HA 0.030 nan 4.420 nan 0.000 0.218 17 P C 1.069 178.255 177.300 -0.190 0.000 1.148 17 P CA 1.064 64.001 63.100 -0.272 0.000 0.822 17 P CB -0.024 31.594 31.700 -0.136 0.000 0.784 18 W N -2.036 119.293 121.300 0.048 0.000 3.220 18 W HA 0.607 5.266 4.660 -0.002 0.000 0.328 18 W C 0.305 176.857 176.519 0.055 0.000 1.205 18 W CA 0.213 57.583 57.345 0.042 0.000 1.773 18 W CB -0.118 29.363 29.460 0.034 0.000 1.086 18 W HN -0.041 nan 8.180 nan 0.000 0.622 19 G N 1.683 110.499 108.800 0.027 0.000 2.579 19 G HA2 0.184 4.142 3.960 -0.003 0.000 0.080 19 G HA3 0.184 4.142 3.960 -0.003 0.000 0.080 19 G C -1.340 173.544 174.900 -0.027 0.000 1.040 19 G CA -0.182 45.009 45.100 0.151 0.000 1.118 19 G HN 0.234 nan 8.290 nan 0.000 0.485 20 Q N -0.701 119.193 119.800 0.157 0.000 2.590 20 Q HA 0.619 4.958 4.340 -0.003 0.000 0.295 20 Q C -1.412 174.813 176.000 0.374 0.000 0.973 20 Q CA -1.190 54.691 55.803 0.130 0.000 0.768 20 Q CB 2.414 31.206 28.738 0.090 0.000 1.479 20 Q HN 1.221 nan 8.270 nan 0.000 0.419 21 W N 0.505 121.902 121.300 0.161 0.000 3.031 21 W HA 0.765 5.424 4.660 -0.002 0.000 0.337 21 W C -2.011 174.636 176.519 0.213 0.000 1.187 21 W CA -1.128 56.300 57.345 0.137 0.000 1.166 21 W CB 0.749 30.290 29.460 0.134 0.000 1.437 21 W HN 0.912 nan 8.180 nan 0.000 0.551 22 Y N -0.494 119.999 120.300 0.322 0.000 2.725 22 Y HA 0.611 5.160 4.550 -0.002 0.000 0.333 22 Y C -1.041 175.116 175.900 0.428 0.000 1.242 22 Y CA -1.437 56.714 58.100 0.085 0.000 1.059 22 Y CB 1.023 39.456 38.460 -0.044 0.000 1.306 22 Y HN 0.649 nan 8.280 nan 0.000 0.454 23 Q N 0.123 120.219 119.800 0.493 0.000 2.511 23 Q HA 0.788 5.127 4.340 -0.003 0.000 0.289 23 Q C -1.506 174.734 176.000 0.400 0.000 1.021 23 Q CA -0.821 55.265 55.803 0.472 0.000 0.785 23 Q CB 2.998 31.956 28.738 0.367 0.000 1.472 23 Q HN 0.971 nan 8.270 nan 0.000 0.411 24 T N -2.396 112.382 114.554 0.373 0.000 2.773 24 T HA 0.437 4.785 4.350 -0.003 0.000 0.278 24 T C 0.997 175.798 174.700 0.169 0.000 1.011 24 T CA -0.984 61.270 62.100 0.257 0.000 1.014 24 T CB 0.566 69.620 68.868 0.310 0.000 1.293 24 T HN 0.583 nan 8.240 nan 0.000 0.554 25 L N 0.170 121.463 121.223 0.117 0.000 2.079 25 L HA -0.063 4.276 4.340 -0.003 0.000 0.210 25 L C 2.628 179.544 176.870 0.078 0.000 1.081 25 L CA 1.701 56.589 54.840 0.081 0.000 0.752 25 L CB -0.373 41.718 42.059 0.053 0.000 0.896 25 L HN 0.781 nan 8.230 nan 0.000 0.433 26 E N -1.298 118.953 120.200 0.086 0.000 2.340 26 E HA 0.098 4.447 4.350 -0.003 0.000 0.198 26 E C 0.116 176.729 176.600 0.022 0.000 0.961 26 E CA 0.105 56.538 56.400 0.054 0.000 0.905 26 E CB 0.672 30.403 29.700 0.051 0.000 0.884 26 E HN 0.482 nan 8.360 nan 0.000 0.491 27 E N 0.157 120.374 120.200 0.028 0.000 2.410 27 E HA 0.470 4.818 4.350 -0.003 0.000 0.269 27 E C -1.298 175.216 176.600 -0.143 0.000 0.937 27 E CA -0.765 55.544 56.400 -0.152 0.000 0.793 27 E CB 3.097 32.560 29.700 -0.394 0.000 1.314 27 E HN -0.205 nan 8.360 nan 0.000 0.447 28 V N 1.812 121.540 119.914 -0.310 0.000 2.540 28 V HA 0.456 4.575 4.120 -0.003 0.000 0.302 28 V C -1.253 174.574 176.094 -0.444 0.000 1.035 28 V CA -0.718 61.489 62.300 -0.156 0.000 0.873 28 V CB 0.882 32.677 31.823 -0.045 0.000 0.992 28 V HN 0.480 nan 8.190 nan 0.000 0.428 29 F N 4.595 124.462 119.950 -0.138 0.000 2.482 29 F HA 0.692 5.218 4.527 -0.002 0.000 0.331 29 F C 0.022 175.698 175.800 -0.208 0.000 1.115 29 F CA -0.704 57.103 58.000 -0.321 0.000 0.955 29 F CB 1.639 40.093 39.000 -0.909 0.000 1.136 29 F HN 0.204 nan 8.300 nan 0.000 0.452 30 I N 2.844 123.464 120.570 0.084 0.000 2.439 30 I HA 0.333 4.501 4.170 -0.003 0.000 0.285 30 I C -0.916 175.323 176.117 0.203 0.000 1.021 30 I CA -0.584 60.832 61.300 0.194 0.000 1.091 30 I CB 1.791 39.852 38.000 0.101 0.000 1.242 30 I HN 0.567 nan 8.210 nan 0.000 0.439 31 E N 6.084 126.469 120.200 0.309 0.000 2.129 31 E HA 0.464 4.813 4.350 -0.003 0.000 0.268 31 E C -1.156 175.661 176.600 0.361 0.000 0.900 31 E CA -0.644 55.927 56.400 0.285 0.000 0.755 31 E CB 2.774 32.650 29.700 0.292 0.000 1.117 31 E HN 0.272 nan 8.360 nan 0.000 0.410 32 V N 4.014 124.070 119.914 0.237 0.000 2.350 32 V HA 0.105 4.224 4.120 -0.003 0.000 0.285 32 V C 0.155 176.355 176.094 0.176 0.000 1.014 32 V CA -1.019 61.423 62.300 0.237 0.000 0.831 32 V CB 1.291 33.080 31.823 -0.058 0.000 1.000 32 V HN 0.612 nan 8.190 nan 0.000 0.433 33 Q N 3.278 123.208 119.800 0.217 0.000 2.330 33 Q HA 0.310 4.648 4.340 -0.003 0.000 0.279 33 Q C -0.093 175.967 176.000 0.100 0.000 1.024 33 Q CA 0.233 56.121 55.803 0.141 0.000 0.900 33 Q CB 1.764 30.584 28.738 0.136 0.000 1.221 33 Q HN 0.817 nan 8.270 nan 0.000 0.396 34 V N -0.118 119.836 119.914 0.067 0.000 3.102 34 V HA 0.684 4.803 4.120 -0.003 0.000 0.312 34 V C -2.539 173.577 176.094 0.038 0.000 1.135 34 V CA -2.573 59.750 62.300 0.039 0.000 1.022 34 V CB 1.236 33.068 31.823 0.015 0.000 1.056 34 V HN 0.543 nan 8.190 nan 0.000 0.436 35 P HA 0.304 nan 4.420 nan 0.000 0.267 35 P C -2.292 175.024 177.300 0.026 0.000 1.200 35 P CA -1.015 62.100 63.100 0.025 0.000 0.772 35 P CB -0.063 31.647 31.700 0.017 0.000 0.855 36 P HA -0.033 nan 4.420 nan 0.000 0.226 36 P C 1.161 178.476 177.300 0.025 0.000 1.153 36 P CA 1.202 64.318 63.100 0.027 0.000 0.777 36 P CB -0.056 31.658 31.700 0.024 0.000 0.794 37 G N -1.086 107.726 108.800 0.021 0.000 3.181 37 G HA2 -0.006 3.953 3.960 -0.003 0.000 0.219 37 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.219 37 G C 0.250 175.162 174.900 0.020 0.000 1.182 37 G CA 0.022 45.134 45.100 0.020 0.000 0.791 37 G HN 0.157 nan 8.290 nan 0.000 0.537 38 T N 1.283 115.850 114.554 0.022 0.000 2.930 38 T HA 0.368 4.716 4.350 -0.003 0.000 0.306 38 T C 0.373 175.093 174.700 0.033 0.000 1.045 38 T CA 0.273 62.385 62.100 0.020 0.000 1.134 38 T CB 1.070 69.947 68.868 0.014 0.000 0.961 38 T HN 0.269 nan 8.240 nan 0.000 0.545 39 R N 0.954 121.474 120.500 0.034 0.000 2.854 39 R HA 0.634 4.973 4.340 -0.003 0.000 0.271 39 R C 1.383 177.729 176.300 0.076 0.000 0.996 39 R CA -0.826 55.305 56.100 0.052 0.000 0.961 39 R CB 0.999 31.324 30.300 0.042 0.000 1.182 39 R HN 0.618 nan 8.270 nan 0.000 0.479 40 A N 1.470 124.361 122.820 0.119 0.000 1.958 40 A HA -0.286 4.032 4.320 -0.003 0.000 0.221 40 A C 1.909 179.601 177.584 0.181 0.000 1.178 40 A CA 2.047 54.210 52.037 0.211 0.000 0.642 40 A CB -0.698 18.419 19.000 0.195 0.000 0.816 40 A HN 0.873 nan 8.150 nan 0.000 0.453 41 Q N -1.092 118.772 119.800 0.106 0.000 2.364 41 Q HA -0.148 4.190 4.340 -0.003 0.000 0.207 41 Q C 0.305 176.328 176.000 0.038 0.000 0.970 41 Q CA 1.398 57.246 55.803 0.075 0.000 0.888 41 Q CB -0.323 28.445 28.738 0.050 0.000 0.951 41 Q HN 0.545 nan 8.270 nan 0.000 0.469 42 D N 0.447 120.859 120.400 0.019 0.000 2.340 42 D HA 0.098 4.736 4.640 -0.003 0.000 0.220 42 D C 0.014 176.268 176.300 -0.077 0.000 1.039 42 D CA 0.210 54.198 54.000 -0.021 0.000 0.866 42 D CB 0.393 41.182 40.800 -0.018 0.000 0.913 42 D HN 0.251 nan 8.370 nan 0.000 0.523 43 I N 1.450 121.949 120.570 -0.118 0.000 2.331 43 I HA 0.187 4.356 4.170 -0.003 0.000 0.292 43 I C 0.317 176.260 176.117 -0.290 0.000 0.998 43 I CA -0.470 60.646 61.300 -0.306 0.000 1.267 43 I CB 1.150 38.754 38.000 -0.661 0.000 1.386 43 I HN -0.285 nan 8.210 nan 0.000 0.476 44 Q N 4.825 124.454 119.800 -0.285 0.000 2.348 44 Q HA 0.451 4.790 4.340 -0.003 0.000 0.265 44 Q C -1.044 174.769 176.000 -0.311 0.000 0.998 44 Q CA -0.323 55.350 55.803 -0.216 0.000 0.831 44 Q CB 2.493 31.152 28.738 -0.132 0.000 1.251 44 Q HN 0.700 nan 8.270 nan 0.000 0.456 45 C N 2.317 121.420 119.300 -0.329 0.000 2.446 45 C HA 0.821 5.279 4.460 -0.003 0.000 0.329 45 C C -0.034 174.887 174.990 -0.114 0.000 1.166 45 C CA -0.248 58.562 59.018 -0.346 0.000 1.341 45 C CB 0.318 27.587 27.740 -0.785 0.000 1.970 45 C HN 0.963 nan 8.230 nan 0.000 0.452 46 G N 5.727 114.481 108.800 -0.077 0.000 2.416 46 G HA2 0.667 4.626 3.960 -0.003 0.000 0.324 46 G HA3 0.667 4.626 3.960 -0.003 0.000 0.324 46 G C -1.306 173.594 174.900 0.001 0.000 1.194 46 G CA -0.416 44.677 45.100 -0.011 0.000 0.922 46 G HN 0.833 nan 8.290 nan 0.000 0.467 47 L N 2.421 123.665 121.223 0.034 0.000 2.345 47 L HA 0.428 4.767 4.340 -0.003 0.000 0.274 47 L C -0.006 176.882 176.870 0.030 0.000 0.999 47 L CA -0.531 54.328 54.840 0.031 0.000 0.849 47 L CB 1.628 43.718 42.059 0.050 0.000 1.220 47 L HN 0.494 nan 8.230 nan 0.000 0.422 48 Q N 0.410 120.232 119.800 0.037 0.000 2.333 48 Q HA 0.322 4.661 4.340 -0.003 0.000 0.266 48 Q C 0.886 176.904 176.000 0.031 0.000 1.053 48 Q CA -0.599 55.230 55.803 0.043 0.000 0.890 48 Q CB 2.167 30.949 28.738 0.073 0.000 1.337 48 Q HN 0.546 nan 8.270 nan 0.000 0.474 49 S N -0.049 115.666 115.700 0.026 0.000 2.387 49 S HA -0.191 4.277 4.470 -0.003 0.000 0.230 49 S C 1.461 176.046 174.600 -0.026 0.000 1.035 49 S CA 1.996 60.196 58.200 0.001 0.000 1.014 49 S CB 0.101 63.301 63.200 0.001 0.000 0.836 49 S HN 0.483 nan 8.310 nan 0.000 0.466 50 R N -0.332 120.155 120.500 -0.020 0.000 2.549 50 R HA 0.402 4.740 4.340 -0.003 0.000 0.344 50 R C -1.015 175.041 176.300 -0.406 0.000 0.979 50 R CA -0.089 55.910 56.100 -0.169 0.000 1.140 50 R CB 0.071 30.271 30.300 -0.166 0.000 1.377 50 R HN 0.474 nan 8.270 nan 0.000 0.541 51 H N -1.874 117.172 119.070 -0.041 0.000 2.930 51 H HA 0.550 5.105 4.556 -0.003 0.000 0.371 51 H C -1.277 174.020 175.328 -0.051 0.000 1.169 51 H CA -0.692 55.329 56.048 -0.045 0.000 1.157 51 H CB 2.279 32.017 29.762 -0.040 0.000 1.789 51 H HN -0.059 nan 8.280 nan 0.000 0.547 52 V N -0.503 119.447 119.914 0.060 0.000 2.962 52 V HA 1.021 5.139 4.120 -0.003 0.000 0.313 52 V C -0.869 175.207 176.094 -0.031 0.000 1.099 52 V CA -0.845 61.450 62.300 -0.009 0.000 0.971 52 V CB 1.802 33.589 31.823 -0.060 0.000 1.028 52 V HN 1.000 nan 8.190 nan 0.000 0.430 53 A N 3.289 126.065 122.820 -0.074 0.000 2.488 53 A HA 0.867 5.185 4.320 -0.003 0.000 0.295 53 A C -1.625 175.859 177.584 -0.166 0.000 1.045 53 A CA -0.441 51.533 52.037 -0.105 0.000 0.703 53 A CB 1.665 20.618 19.000 -0.078 0.000 1.271 53 A HN 1.847 nan 8.150 nan 0.000 0.400 54 L N 2.096 123.195 121.223 -0.207 0.000 2.438 54 L HA 0.907 5.246 4.340 -0.003 0.000 0.270 54 L C -0.385 176.348 176.870 -0.229 0.000 0.972 54 L CA -0.029 54.653 54.840 -0.264 0.000 0.831 54 L CB 1.755 43.620 42.059 -0.324 0.000 1.273 54 L HN 1.317 nan 8.230 nan 0.000 0.405 55 A N 4.501 127.191 122.820 -0.217 0.000 2.371 55 A HA 0.863 5.182 4.320 -0.003 0.000 0.311 55 A C -1.581 175.897 177.584 -0.178 0.000 1.068 55 A CA -0.568 51.369 52.037 -0.166 0.000 0.744 55 A CB 1.880 20.806 19.000 -0.124 0.000 1.239 55 A HN 0.516 nan 8.150 nan 0.000 0.435 56 V N 1.381 121.212 119.914 -0.138 0.000 2.444 56 V HA 0.606 4.724 4.120 -0.003 0.000 0.294 56 V C 1.127 177.177 176.094 -0.074 0.000 1.022 56 V CA 0.392 62.622 62.300 -0.116 0.000 0.850 56 V CB 1.067 32.831 31.823 -0.100 0.000 0.992 56 V HN 2.029 nan 8.190 nan 0.000 0.426 57 G N 3.596 112.359 108.800 -0.062 0.000 2.390 57 G HA2 0.023 3.982 3.960 -0.003 0.000 0.299 57 G HA3 0.023 3.982 3.960 -0.003 0.000 0.299 57 G C 1.252 176.128 174.900 -0.039 0.000 1.002 57 G CA 0.946 46.022 45.100 -0.040 0.000 0.979 57 G HN 2.329 nan 8.290 nan 0.000 0.513 58 G N -1.200 107.570 108.800 -0.051 0.000 2.212 58 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.266 58 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.266 58 G C 0.542 175.415 174.900 -0.046 0.000 0.978 58 G CA 1.233 46.306 45.100 -0.045 0.000 0.632 58 G HN 1.339 nan 8.290 nan 0.000 0.537 59 R N 1.259 121.731 120.500 -0.048 0.000 2.221 59 R HA 0.465 4.803 4.340 -0.003 0.000 0.327 59 R C 0.191 176.454 176.300 -0.062 0.000 1.033 59 R CA -0.445 55.629 56.100 -0.043 0.000 0.887 59 R CB 0.407 30.689 30.300 -0.030 0.000 1.057 59 R HN 0.392 nan 8.270 nan 0.000 0.455 60 E N 4.670 124.835 120.200 -0.058 0.000 2.351 60 E HA -0.022 4.327 4.350 -0.003 0.000 0.266 60 E C 0.533 177.083 176.600 -0.083 0.000 1.031 60 E CA -0.269 56.084 56.400 -0.078 0.000 0.911 60 E CB 0.617 30.282 29.700 -0.058 0.000 0.986 60 E HN 0.570 nan 8.360 nan 0.000 0.446 61 I N 4.358 124.842 120.570 -0.143 0.000 3.172 61 I HA 0.133 4.301 4.170 -0.003 0.000 0.278 61 I C 0.299 176.243 176.117 -0.288 0.000 1.174 61 I CA 0.312 61.497 61.300 -0.191 0.000 1.445 61 I CB -0.515 37.319 38.000 -0.276 0.000 1.175 61 I HN 0.462 nan 8.210 nan 0.000 0.447 62 L N 0.629 121.668 121.223 -0.306 0.000 2.526 62 L HA 0.553 4.892 4.340 -0.003 0.000 0.263 62 L C -0.978 175.784 176.870 -0.181 0.000 0.943 62 L CA -0.221 54.432 54.840 -0.311 0.000 0.859 62 L CB 1.828 43.514 42.059 -0.622 0.000 1.313 62 L HN 0.089 nan 8.230 nan 0.000 0.406 63 K N 3.619 123.964 120.400 -0.091 0.000 2.575 63 K HA 0.751 5.070 4.320 -0.003 0.000 0.255 63 K C -1.108 175.491 176.600 -0.002 0.000 0.953 63 K CA 0.028 56.285 56.287 -0.050 0.000 0.840 63 K CB 1.768 34.243 32.500 -0.041 0.000 1.303 63 K HN 1.091 nan 8.250 nan 0.000 0.438 64 G N 2.361 111.178 108.800 0.029 0.000 2.317 64 G HA2 0.125 4.083 3.960 -0.003 0.000 0.293 64 G HA3 0.125 4.083 3.960 -0.003 0.000 0.293 64 G C -1.957 172.978 174.900 0.060 0.000 1.287 64 G CA -0.926 44.212 45.100 0.063 0.000 0.850 64 G HN 0.410 nan 8.290 nan 0.000 0.515 65 K N 0.566 120.947 120.400 -0.032 0.000 2.227 65 K HA 0.553 4.872 4.320 -0.003 0.000 0.280 65 K C 0.320 176.792 176.600 -0.213 0.000 1.041 65 K CA -0.526 55.576 56.287 -0.307 0.000 0.905 65 K CB 0.533 32.879 32.500 -0.256 0.000 1.068 65 K HN 0.393 nan 8.250 nan 0.000 0.470 66 L N 4.728 125.799 121.223 -0.254 0.000 2.461 66 L HA 0.011 4.349 4.340 -0.003 0.000 0.272 66 L C 1.465 178.280 176.870 -0.092 0.000 1.197 66 L CA -0.124 54.630 54.840 -0.143 0.000 0.836 66 L CB 0.158 42.137 42.059 -0.134 0.000 1.105 66 L HN 0.772 nan 8.230 nan 0.000 0.477 67 F N 0.796 120.639 119.950 -0.179 0.000 2.161 67 F HA -0.163 4.362 4.527 -0.002 0.000 0.300 67 F C 0.987 176.724 175.800 -0.105 0.000 1.089 67 F CA 1.577 59.494 58.000 -0.137 0.000 1.282 67 F CB 0.142 39.053 39.000 -0.149 0.000 1.010 67 F HN 0.562 nan 8.300 nan 0.000 0.485 68 D N -1.493 118.861 120.400 -0.076 0.000 2.664 68 D HA 0.217 4.855 4.640 -0.003 0.000 0.292 68 D C -1.138 175.111 176.300 -0.085 0.000 1.214 68 D CA 0.035 53.941 54.000 -0.157 0.000 0.932 68 D CB 1.745 42.504 40.800 -0.069 0.000 1.420 68 D HN 0.015 nan 8.370 nan 0.000 0.471 69 S N -0.656 114.997 115.700 -0.078 0.000 2.610 69 S HA 0.734 5.203 4.470 -0.003 0.000 0.273 69 S C 0.124 174.702 174.600 -0.036 0.000 1.274 69 S CA -0.306 57.857 58.200 -0.061 0.000 1.023 69 S CB 1.198 64.365 63.200 -0.055 0.000 0.962 69 S HN 0.525 nan 8.310 nan 0.000 0.523 70 T N -1.147 113.386 114.554 -0.035 0.000 2.887 70 T HA 0.628 4.976 4.350 -0.003 0.000 0.292 70 T C -0.374 174.312 174.700 -0.023 0.000 1.087 70 T CA -1.024 61.058 62.100 -0.030 0.000 1.009 70 T CB 0.563 69.407 68.868 -0.040 0.000 1.203 70 T HN 0.610 nan 8.240 nan 0.000 0.518 71 I N 2.423 122.980 120.570 -0.022 0.000 2.308 71 I HA 0.357 4.526 4.170 -0.003 0.000 0.293 71 I C 1.729 177.837 176.117 -0.015 0.000 1.078 71 I CA -0.747 60.543 61.300 -0.016 0.000 1.292 71 I CB 0.791 38.781 38.000 -0.016 0.000 1.423 71 I HN 0.973 nan 8.210 nan 0.000 0.493 72 A N 4.716 127.531 122.820 -0.009 0.000 1.883 72 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 72 A C 1.816 179.399 177.584 -0.002 0.000 1.186 72 A CA 1.780 53.816 52.037 -0.002 0.000 0.624 72 A CB -0.343 18.660 19.000 0.005 0.000 0.822 72 A HN 0.697 nan 8.150 nan 0.000 0.444 73 D N -0.269 120.128 120.400 -0.005 0.000 2.265 73 D HA -0.109 4.529 4.640 -0.003 0.000 0.208 73 D C 1.609 177.902 176.300 -0.012 0.000 0.977 73 D CA 1.280 55.276 54.000 -0.006 0.000 0.871 73 D CB -0.228 40.567 40.800 -0.008 0.000 0.925 73 D HN 0.706 nan 8.370 nan 0.000 0.485 74 E N -0.096 120.094 120.200 -0.016 0.000 2.474 74 E HA 0.164 4.513 4.350 -0.003 0.000 0.195 74 E C 1.055 177.638 176.600 -0.028 0.000 1.039 74 E CA -0.210 56.176 56.400 -0.023 0.000 0.881 74 E CB 0.528 30.214 29.700 -0.024 0.000 0.970 74 E HN 0.059 nan 8.360 nan 0.000 0.486 75 G N 1.918 110.707 108.800 -0.019 0.000 2.398 75 G HA2 0.207 4.165 3.960 -0.003 0.000 0.246 75 G HA3 0.207 4.165 3.960 -0.003 0.000 0.246 75 G C 0.076 174.977 174.900 0.001 0.000 1.289 75 G CA 0.004 45.097 45.100 -0.013 0.000 0.869 75 G HN 0.061 nan 8.290 nan 0.000 0.543 76 T N -0.153 114.403 114.554 0.005 0.000 2.907 76 T HA 0.752 5.100 4.350 -0.003 0.000 0.292 76 T C -0.578 174.190 174.700 0.113 0.000 1.043 76 T CA -1.049 61.050 62.100 -0.002 0.000 1.003 76 T CB 2.022 70.863 68.868 -0.045 0.000 1.084 76 T HN 0.979 nan 8.240 nan 0.000 0.483 77 W N 1.355 122.644 121.300 -0.019 0.000 2.936 77 W HA 0.678 5.336 4.660 -0.004 0.000 0.338 77 W C -1.565 174.954 176.519 0.001 0.000 1.121 77 W CA -1.057 56.280 57.345 -0.014 0.000 1.209 77 W CB 1.295 30.740 29.460 -0.026 0.000 1.420 77 W HN 1.077 nan 8.180 nan 0.000 0.516 78 T N 0.962 115.714 114.554 0.330 0.000 2.923 78 T HA 0.505 4.853 4.350 -0.003 0.000 0.311 78 T C -1.861 173.042 174.700 0.338 0.000 1.183 78 T CA -0.766 61.434 62.100 0.166 0.000 1.020 78 T CB 2.172 71.053 68.868 0.021 0.000 1.165 78 T HN 0.544 nan 8.240 nan 0.000 0.482 79 L N 2.364 123.771 121.223 0.305 0.000 2.275 79 L HA 0.634 4.973 4.340 -0.003 0.000 0.288 79 L C -0.498 176.457 176.870 0.141 0.000 1.046 79 L CA -0.016 54.966 54.840 0.237 0.000 0.805 79 L CB 0.710 42.919 42.059 0.250 0.000 1.193 79 L HN 0.716 nan 8.230 nan 0.000 0.426 80 E N 3.558 123.829 120.200 0.118 0.000 2.222 80 E HA 0.292 4.641 4.350 -0.003 0.000 0.267 80 E C -1.296 175.348 176.600 0.074 0.000 0.884 80 E CA -0.717 55.736 56.400 0.089 0.000 0.764 80 E CB 1.861 31.616 29.700 0.092 0.000 1.169 80 E HN 0.497 nan 8.360 nan 0.000 0.413 81 D N 1.761 122.196 120.400 0.058 0.000 2.325 81 D HA 0.154 4.793 4.640 -0.003 0.000 0.251 81 D C 0.173 176.499 176.300 0.044 0.000 1.196 81 D CA -0.131 53.898 54.000 0.048 0.000 0.866 81 D CB 0.762 41.585 40.800 0.039 0.000 1.101 81 D HN 0.044 nan 8.370 nan 0.000 0.476 82 R N 2.008 122.534 120.500 0.043 0.000 2.690 82 R HA 0.124 4.463 4.340 -0.003 0.000 0.419 82 R C 0.383 176.700 176.300 0.029 0.000 1.090 82 R CA -0.426 55.697 56.100 0.039 0.000 1.064 82 R CB 0.063 30.394 30.300 0.051 0.000 1.391 82 R HN 0.284 nan 8.270 nan 0.000 0.586 86 R N 4.563 125.050 120.500 -0.022 0.000 2.295 86 R HA 0.789 5.128 4.340 -0.003 0.000 0.324 86 R C -1.198 175.084 176.300 -0.031 0.000 0.968 86 R CA -0.498 55.583 56.100 -0.030 0.000 0.837 86 R CB 1.119 31.402 30.300 -0.028 0.000 1.133 86 R HN 0.723 nan 8.270 nan 0.000 0.450 87 I N 4.798 125.345 120.570 -0.038 0.000 2.377 87 I HA 0.328 4.496 4.170 -0.003 0.000 0.293 87 I C -0.663 175.424 176.117 -0.049 0.000 0.987 87 I CA -1.059 60.220 61.300 -0.035 0.000 1.185 87 I CB 2.092 40.075 38.000 -0.029 0.000 1.341 87 I HN 0.287 nan 8.210 nan 0.000 0.455 88 V N 7.235 127.121 119.914 -0.047 0.000 2.483 88 V HA 0.472 4.590 4.120 -0.003 0.000 0.297 88 V C -0.179 175.880 176.094 -0.058 0.000 1.027 88 V CA -0.534 61.727 62.300 -0.064 0.000 0.855 88 V CB 1.817 33.605 31.823 -0.059 0.000 0.995 88 V HN 0.479 nan 8.190 nan 0.000 0.424 89 L N 3.319 124.493 121.223 -0.082 0.000 2.334 89 L HA 0.645 4.984 4.340 -0.003 0.000 0.273 89 L C 0.099 176.917 176.870 -0.086 0.000 1.013 89 L CA -0.454 54.347 54.840 -0.064 0.000 0.816 89 L CB 2.326 44.349 42.059 -0.059 0.000 1.278 89 L HN 0.519 nan 8.230 nan 0.000 0.431 90 T N 1.807 116.336 114.554 -0.043 0.000 2.743 90 T HA 0.255 4.603 4.350 -0.003 0.000 0.292 90 T C -0.033 174.662 174.700 -0.007 0.000 0.972 90 T CA -0.686 61.390 62.100 -0.041 0.000 0.967 90 T CB 0.699 69.555 68.868 -0.020 0.000 0.926 90 T HN 0.373 nan 8.240 nan 0.000 0.459 91 K N 2.208 122.590 120.400 -0.029 0.000 2.448 91 K HA 0.085 4.403 4.320 -0.003 0.000 0.278 91 K C 1.310 177.958 176.600 0.081 0.000 1.009 91 K CA -0.108 56.219 56.287 0.067 0.000 0.995 91 K CB 0.460 32.984 32.500 0.039 0.000 0.917 91 K HN 0.516 nan 8.250 nan 0.000 0.481 92 T N 2.718 117.344 114.554 0.120 0.000 2.737 92 T HA -0.115 4.233 4.350 -0.003 0.000 0.265 92 T C 0.179 174.920 174.700 0.069 0.000 1.038 92 T CA 1.308 63.455 62.100 0.079 0.000 1.144 92 T CB 0.078 68.991 68.868 0.075 0.000 0.866 92 T HN 0.436 nan 8.240 nan 0.000 0.434 93 K N 1.233 121.692 120.400 0.097 0.000 2.235 93 K HA 0.498 4.817 4.320 -0.003 0.000 0.266 93 K C -0.089 176.561 176.600 0.084 0.000 0.980 93 K CA -0.326 56.008 56.287 0.078 0.000 0.849 93 K CB 1.677 34.224 32.500 0.078 0.000 1.098 93 K HN -0.010 nan 8.250 nan 0.000 0.445 94 R N 1.596 122.124 120.500 0.047 0.000 2.690 94 R HA 0.138 4.476 4.340 -0.003 0.000 0.419 94 R C -0.765 175.545 176.300 0.016 0.000 1.090 94 R CA -0.357 55.757 56.100 0.025 0.000 1.064 94 R CB 0.417 30.719 30.300 0.004 0.000 1.391 94 R HN 0.612 nan 8.270 nan 0.000 0.586 95 D N 0.119 120.537 120.400 0.029 0.000 2.348 95 D HA 0.124 4.763 4.640 -0.003 0.000 0.249 95 D C 1.115 177.429 176.300 0.022 0.000 1.110 95 D CA -0.135 53.877 54.000 0.021 0.000 0.967 95 D CB 1.132 41.946 40.800 0.024 0.000 1.139 95 D HN 0.079 nan 8.370 nan 0.000 0.466 96 A N 0.808 123.637 122.820 0.016 0.000 2.070 96 A HA -0.066 4.252 4.320 -0.003 0.000 0.220 96 A C 1.724 179.323 177.584 0.024 0.000 1.159 96 A CA 1.759 53.805 52.037 0.014 0.000 0.656 96 A CB -0.448 18.559 19.000 0.012 0.000 0.800 96 A HN 0.540 nan 8.150 nan 0.000 0.453 97 A N -0.556 122.280 122.820 0.027 0.000 2.276 97 A HA 0.132 4.451 4.320 -0.003 0.000 0.212 97 A C 0.673 178.287 177.584 0.051 0.000 1.230 97 A CA 0.362 52.417 52.037 0.030 0.000 0.844 97 A CB -0.640 18.372 19.000 0.020 0.000 0.860 97 A HN 0.594 nan 8.150 nan 0.000 0.486 98 N N -0.591 118.155 118.700 0.076 0.000 2.538 98 N HA 0.191 4.930 4.740 -0.003 0.000 0.291 98 N C -0.650 174.990 175.510 0.216 0.000 1.323 98 N CA -0.178 52.957 53.050 0.142 0.000 0.934 98 N CB 0.575 39.150 38.487 0.147 0.000 1.255 98 N HN 0.324 nan 8.380 nan 0.000 0.509 99 C N 1.856 121.248 119.300 0.154 0.000 2.442 99 C HA 0.236 4.694 4.460 -0.003 0.000 0.362 99 C C 0.054 175.209 174.990 0.275 0.000 1.242 99 C CA -0.932 58.179 59.018 0.155 0.000 1.741 99 C CB -1.349 26.435 27.740 0.073 0.000 2.378 99 C HN 0.474 nan 8.230 nan 0.000 0.549 100 W N 5.075 126.366 121.300 -0.016 0.000 2.253 100 W HA 0.264 4.922 4.660 -0.003 0.000 0.322 100 W C 1.662 178.174 176.519 -0.012 0.000 1.342 100 W CA -0.259 57.079 57.345 -0.011 0.000 1.218 100 W CB 0.044 29.500 29.460 -0.006 0.000 1.205 100 W HN 0.813 nan 8.180 nan 0.000 0.551 101 T N -1.544 113.112 114.554 0.169 0.000 3.081 101 T HA 0.159 4.507 4.350 -0.003 0.000 0.255 101 T C 0.607 175.366 174.700 0.097 0.000 1.113 101 T CA 0.272 62.427 62.100 0.092 0.000 1.082 101 T CB 0.376 69.260 68.868 0.027 0.000 0.939 101 T HN 0.228 nan 8.240 nan 0.000 0.506 102 S N -0.823 114.959 115.700 0.136 0.000 2.596 102 S HA 0.557 5.025 4.470 -0.003 0.000 0.270 102 S C 0.051 174.799 174.600 0.246 0.000 1.155 102 S CA -0.805 57.483 58.200 0.147 0.000 0.827 102 S CB 1.589 64.833 63.200 0.073 0.000 1.130 102 S HN 0.091 nan 8.310 nan 0.000 0.467 103 L N 2.951 124.340 121.223 0.276 0.000 2.023 103 L HA 0.464 4.803 4.340 -0.003 0.000 0.205 103 L C 0.205 177.248 176.870 0.287 0.000 1.073 103 L CA 1.790 56.838 54.840 0.346 0.000 0.745 103 L CB -0.461 41.754 42.059 0.259 0.000 0.900 103 L HN 0.665 nan 8.230 nan 0.000 0.435 104 L N -0.930 120.425 121.223 0.219 0.000 2.331 104 L HA 0.234 4.572 4.340 -0.003 0.000 0.268 104 L C 1.518 178.387 176.870 -0.001 0.000 1.015 104 L CA -0.405 54.498 54.840 0.105 0.000 0.807 104 L CB 1.029 43.170 42.059 0.135 0.000 1.293 104 L HN 0.069 nan 8.230 nan 0.000 0.451 105 E N 0.295 120.462 120.200 -0.054 0.000 2.086 105 E HA -0.198 4.150 4.350 -0.003 0.000 0.200 105 E C 0.504 177.063 176.600 -0.069 0.000 1.012 105 E CA 1.775 58.123 56.400 -0.087 0.000 0.812 105 E CB 0.200 29.850 29.700 -0.084 0.000 0.743 105 E HN 0.594 nan 8.360 nan 0.000 0.453 106 S N -0.408 115.253 115.700 -0.065 0.000 2.809 106 S HA 0.275 4.743 4.470 -0.003 0.000 0.248 106 S C -0.750 173.776 174.600 -0.124 0.000 1.071 106 S CA -0.417 57.735 58.200 -0.080 0.000 1.059 106 S CB 1.047 64.203 63.200 -0.074 0.000 0.923 106 S HN 0.198 nan 8.310 nan 0.000 0.516 107 E N 0.172 120.287 120.200 -0.142 0.000 2.388 107 E HA 0.376 4.725 4.350 -0.003 0.000 0.280 107 E C -1.466 175.000 176.600 -0.224 0.000 1.019 107 E CA -0.814 55.378 56.400 -0.346 0.000 0.806 107 E CB 0.870 30.230 29.700 -0.567 0.000 1.246 107 E HN 0.174 nan 8.360 nan 0.000 0.443 108 Y N -1.285 119.024 120.300 0.016 0.000 3.305 108 Y HA -0.230 4.318 4.550 -0.003 0.000 0.209 108 Y C -0.289 175.628 175.900 0.029 0.000 1.354 108 Y CA 0.472 58.586 58.100 0.023 0.000 1.392 108 Y CB -2.305 36.174 38.460 0.032 0.000 1.446 108 Y HN 0.488 nan 8.280 nan 0.000 0.553 109 A N 0.185 123.063 122.820 0.097 0.000 2.388 109 A HA 0.803 5.121 4.320 -0.003 0.000 0.257 109 A C 0.723 178.350 177.584 0.071 0.000 1.095 109 A CA -0.047 52.031 52.037 0.069 0.000 0.791 109 A CB 0.507 19.519 19.000 0.020 0.000 1.029 109 A HN 1.155 nan 8.150 nan 0.000 0.489 110 A N 2.429 125.287 122.820 0.063 0.000 2.363 110 A HA 0.517 4.836 4.320 -0.003 0.000 0.270 110 A C 0.263 177.867 177.584 0.035 0.000 1.121 110 A CA -0.117 51.951 52.037 0.051 0.000 0.800 110 A CB -0.120 18.909 19.000 0.047 0.000 1.052 110 A HN 1.018 nan 8.150 nan 0.000 0.493 111 D N 2.224 122.652 120.400 0.046 0.000 2.363 111 D HA 0.210 4.848 4.640 -0.003 0.000 0.240 111 D C -2.075 174.225 176.300 0.000 0.000 1.236 111 D CA -1.277 52.746 54.000 0.040 0.000 0.927 111 D CB -0.003 40.849 40.800 0.087 0.000 1.150 111 D HN 0.154 nan 8.370 nan 0.000 0.458 112 P HA -0.105 nan 4.420 nan 0.000 0.216 112 P C 0.866 177.975 177.300 -0.317 0.000 1.150 112 P CA 1.394 64.345 63.100 -0.249 0.000 0.843 112 P CB -0.046 31.414 31.700 -0.400 0.000 0.787 113 W N -1.068 120.229 121.300 -0.004 0.000 2.409 113 W HA -0.085 4.574 4.660 -0.002 0.000 0.299 113 W C 2.247 178.759 176.519 -0.012 0.000 1.203 113 W CA 0.412 57.752 57.345 -0.008 0.000 1.298 113 W CB -1.266 28.189 29.460 -0.008 0.000 1.127 113 W HN -0.290 nan 8.180 nan 0.000 0.528 114 V N 0.559 120.586 119.914 0.188 0.000 2.427 114 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 114 V C 2.120 178.245 176.094 0.052 0.000 1.051 114 V CA 1.844 64.204 62.300 0.099 0.000 1.048 114 V CB -0.903 30.962 31.823 0.069 0.000 0.666 114 V HN 0.274 nan 8.190 nan 0.000 0.456 115 Q N -0.340 119.474 119.800 0.023 0.000 2.124 115 Q HA -0.281 4.058 4.340 -0.003 0.000 0.202 115 Q C 2.063 178.058 176.000 -0.009 0.000 0.977 115 Q CA 2.019 57.821 55.803 -0.002 0.000 0.850 115 Q CB -0.251 28.466 28.738 -0.035 0.000 0.901 115 Q HN 0.716 nan 8.270 nan 0.000 0.429 116 D N 0.223 120.614 120.400 -0.016 0.000 2.117 116 D HA -0.105 4.533 4.640 -0.003 0.000 0.198 116 D C 0.508 176.828 176.300 0.034 0.000 0.982 116 D CA 0.700 54.696 54.000 -0.006 0.000 0.828 116 D CB 0.246 41.036 40.800 -0.015 0.000 0.967 116 D HN 0.150 nan 8.370 nan 0.000 0.464 120 R N 0.671 121.164 120.500 -0.012 0.000 2.105 120 R HA -0.119 4.220 4.340 -0.003 0.000 0.239 120 R C 1.658 177.941 176.300 -0.028 0.000 1.135 120 R CA 1.681 57.770 56.100 -0.019 0.000 0.967 120 R CB -0.041 30.253 30.300 -0.009 0.000 0.861 120 R HN 0.018 nan 8.270 nan 0.000 0.442 121 K N 0.783 121.166 120.400 -0.029 0.000 2.057 121 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 121 K C 1.707 178.282 176.600 -0.042 0.000 1.050 121 K CA 1.222 57.485 56.287 -0.041 0.000 0.935 121 K CB -0.245 32.227 32.500 -0.047 0.000 0.715 121 K HN -0.025 nan 8.250 nan 0.000 0.439 122 L N 0.701 121.903 121.223 -0.035 0.000 2.093 122 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 122 L C 2.169 179.028 176.870 -0.019 0.000 1.085 122 L CA 1.883 56.704 54.840 -0.031 0.000 0.755 122 L CB -1.070 40.976 42.059 -0.022 0.000 0.904 122 L HN 0.228 nan 8.230 nan 0.000 0.435 123 T N -0.518 114.027 114.554 -0.014 0.000 2.746 123 T HA -0.191 4.158 4.350 -0.003 0.000 0.267 123 T C 1.843 176.549 174.700 0.009 0.000 1.039 123 T CA 1.420 63.519 62.100 -0.002 0.000 1.142 123 T CB -0.343 68.513 68.868 -0.022 0.000 0.866 123 T HN 0.157 nan 8.240 nan 0.000 0.444 124 L N 1.331 122.539 121.223 -0.025 0.000 2.046 124 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 124 L C 2.249 179.091 176.870 -0.047 0.000 1.077 124 L CA 1.778 56.598 54.840 -0.033 0.000 0.747 124 L CB -0.633 41.391 42.059 -0.058 0.000 0.896 124 L HN 0.240 nan 8.230 nan 0.000 0.432 125 E N -1.150 119.017 120.200 -0.056 0.000 2.077 125 E HA -0.254 4.095 4.350 -0.003 0.000 0.193 125 E C 2.402 178.965 176.600 -0.062 0.000 0.989 125 E CA 1.369 57.723 56.400 -0.077 0.000 0.800 125 E CB -0.113 29.547 29.700 -0.066 0.000 0.746 125 E HN 0.323 nan 8.360 nan 0.000 0.452 126 R N 0.034 120.524 120.500 -0.017 0.000 2.075 126 R HA -0.130 4.209 4.340 -0.003 0.000 0.232 126 R C 2.012 178.317 176.300 0.008 0.000 1.126 126 R CA 1.342 57.441 56.100 -0.003 0.000 0.963 126 R CB -1.191 29.122 30.300 0.022 0.000 0.858 126 R HN 0.332 nan 8.270 nan 0.000 0.435 127 F N 1.726 121.610 119.950 -0.110 0.000 2.095 127 F HA -0.163 4.362 4.527 -0.003 0.000 0.298 127 F C 2.537 178.235 175.800 -0.171 0.000 1.104 127 F CA 2.373 60.306 58.000 -0.111 0.000 1.232 127 F CB -0.412 38.526 39.000 -0.103 0.000 0.987 127 F HN 0.270 nan 8.300 nan 0.000 0.475 128 Q N -0.128 119.527 119.800 -0.242 0.000 2.084 128 Q HA -0.249 4.089 4.340 -0.003 0.000 0.202 128 Q C 2.334 178.200 176.000 -0.223 0.000 0.978 128 Q CA 1.801 57.331 55.803 -0.455 0.000 0.844 128 Q CB -0.353 28.053 28.738 -0.553 0.000 0.898 128 Q HN 0.390 nan 8.270 nan 0.000 0.426 129 K N 1.043 121.353 120.400 -0.150 0.000 2.097 129 K HA -0.191 4.128 4.320 -0.003 0.000 0.206 129 K C 1.421 177.967 176.600 -0.089 0.000 1.049 129 K CA 1.349 57.580 56.287 -0.093 0.000 0.933 129 K CB 0.129 32.588 32.500 -0.068 0.000 0.717 129 K HN 0.220 nan 8.250 nan 0.000 0.442 130 E N -0.193 119.928 120.200 -0.131 0.000 2.435 130 E HA -0.005 4.344 4.350 -0.003 0.000 0.195 130 E C -0.105 176.408 176.600 -0.145 0.000 1.029 130 E CA 0.203 56.527 56.400 -0.127 0.000 0.865 130 E CB 0.269 29.891 29.700 -0.130 0.000 0.833 130 E HN 0.261 nan 8.360 nan 0.000 0.510 131 N N 1.121 119.719 118.700 -0.170 0.000 2.723 131 N HA 0.091 4.829 4.740 -0.003 0.000 0.290 131 N C -2.204 173.396 175.510 0.151 0.000 1.882 131 N CA -0.785 52.240 53.050 -0.042 0.000 0.851 131 N CB 1.232 39.556 38.487 -0.271 0.000 1.234 131 N HN 0.065 nan 8.380 nan 0.000 0.491 132 P HA -0.079 nan 4.420 nan 0.000 0.222 132 P C 1.507 178.895 177.300 0.146 0.000 1.147 132 P CA 0.917 64.079 63.100 0.102 0.000 0.790 132 P CB 0.243 31.968 31.700 0.041 0.000 0.780 133 G N -0.951 107.929 108.800 0.134 0.000 2.443 133 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.219 133 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.219 133 G C 0.391 175.275 174.900 -0.026 0.000 1.131 133 G CA 0.047 45.158 45.100 0.019 0.000 0.775 133 G HN 0.168 nan 8.290 nan 0.000 0.547 134 F N 0.702 120.701 119.950 0.082 0.000 2.418 134 F HA 0.318 4.844 4.527 -0.003 0.000 0.341 134 F C 0.394 176.195 175.800 0.003 0.000 1.120 134 F CA -1.048 56.933 58.000 -0.032 0.000 1.232 134 F CB 1.061 39.956 39.000 -0.175 0.000 1.175 134 F HN -0.119 nan 8.300 nan 0.000 0.569 135 D N 2.392 122.773 120.400 -0.032 0.000 2.280 135 D HA 0.172 4.810 4.640 -0.003 0.000 0.236 135 D C -0.773 175.442 176.300 -0.140 0.000 1.082 135 D CA -0.284 53.734 54.000 0.029 0.000 0.834 135 D CB 0.576 41.375 40.800 -0.003 0.000 1.100 135 D HN 0.277 nan 8.370 nan 0.000 0.486 136 F N 2.578 122.592 119.950 0.107 0.000 2.983 136 F HA 0.423 4.948 4.527 -0.003 0.000 0.307 136 F C 1.189 177.026 175.800 0.062 0.000 1.218 136 F CA -0.064 57.994 58.000 0.096 0.000 1.323 136 F CB 0.091 39.151 39.000 0.099 0.000 0.989 136 F HN 0.401 nan 8.300 nan 0.000 0.509 137 S N 0.000 115.779 115.700 0.131 0.000 2.498 137 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 137 S CA 0.000 58.255 58.200 0.091 0.000 1.107 137 S CB 0.000 63.256 63.200 0.093 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517