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 3pyo_1_E DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.289 176.300 -0.018 0.000 1.140 6 M CA 0.000 55.347 55.300 0.078 0.000 0.988 6 M CB 0.000 32.707 32.600 0.179 0.000 1.302 7 Y N 1.088 121.427 120.300 0.066 0.000 2.763 7 Y HA 0.146 4.696 4.550 -0.000 0.000 0.230 7 Y C 0.606 176.540 175.900 0.057 0.000 1.030 7 Y CA 0.272 58.415 58.100 0.072 0.000 1.462 7 Y CB -0.480 38.014 38.460 0.056 0.000 1.299 7 Y HN 0.421 nan 8.280 nan 0.000 0.491 8 Q N 3.212 123.145 119.800 0.222 0.000 2.257 8 Q HA 0.161 4.501 4.340 -0.000 0.000 0.273 8 Q C -0.359 175.669 176.000 0.048 0.000 1.153 8 Q CA 0.225 56.090 55.803 0.103 0.000 0.922 8 Q CB -0.726 28.054 28.738 0.070 0.000 1.242 8 Q HN 0.362 nan 8.270 nan 0.000 0.409 9 I N -0.353 120.215 120.570 -0.003 0.000 2.498 9 I HA 0.664 4.834 4.170 -0.000 0.000 0.301 9 I C -2.798 173.269 176.117 -0.082 0.000 0.984 9 I CA -2.998 58.271 61.300 -0.052 0.000 1.204 9 I CB 1.450 39.377 38.000 -0.122 0.000 1.362 9 I HN 0.297 nan 8.210 nan 0.000 0.471 10 P HA 0.354 nan 4.420 nan 0.000 0.276 10 P C -0.823 176.418 177.300 -0.098 0.000 1.230 10 P CA -0.111 62.948 63.100 -0.069 0.000 0.776 10 P CB 1.189 32.860 31.700 -0.048 0.000 0.888 11 V N 4.269 124.128 119.914 -0.092 0.000 2.735 11 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 11 V C -0.541 175.511 176.094 -0.071 0.000 1.061 11 V CA -0.713 61.529 62.300 -0.097 0.000 0.913 11 V CB 2.201 33.959 31.823 -0.108 0.000 1.005 11 V HN 0.307 nan 8.190 nan 0.000 0.428 12 L N 3.234 124.421 121.223 -0.060 0.000 2.362 12 L HA 0.898 5.238 4.340 -0.000 0.000 0.275 12 L C -0.230 176.616 176.870 -0.040 0.000 0.998 12 L CA 0.524 55.327 54.840 -0.062 0.000 0.820 12 L CB 1.880 43.888 42.059 -0.085 0.000 1.270 12 L HN 0.818 nan 8.230 nan 0.000 0.415 13 S N 3.781 119.457 115.700 -0.039 0.000 2.625 13 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 13 S C -2.334 172.255 174.600 -0.018 0.000 1.161 13 S CA -0.578 57.614 58.200 -0.014 0.000 0.820 13 S CB 1.804 65.002 63.200 -0.004 0.000 1.137 13 S HN 0.456 nan 8.310 nan 0.000 0.470 14 P HA -0.111 nan 4.420 nan 0.000 0.218 14 P C 1.381 178.675 177.300 -0.009 0.000 1.148 14 P CA 1.371 64.472 63.100 0.001 0.000 0.822 14 P CB -0.071 31.641 31.700 0.021 0.000 0.784 15 S N -2.073 113.623 115.700 -0.007 0.000 2.428 15 S HA 0.246 4.716 4.470 -0.000 0.000 0.230 15 S C 1.185 175.773 174.600 -0.020 0.000 1.014 15 S CA 0.737 58.931 58.200 -0.010 0.000 0.957 15 S CB -0.748 62.449 63.200 -0.005 0.000 0.784 15 S HN 0.369 nan 8.310 nan 0.000 0.499 16 G N 0.394 109.177 108.800 -0.029 0.000 2.356 16 G HA2 0.269 4.229 3.960 -0.000 0.000 0.288 16 G HA3 0.269 4.229 3.960 -0.000 0.000 0.288 16 G C -1.429 173.444 174.900 -0.045 0.000 1.302 16 G CA -1.222 43.855 45.100 -0.038 0.000 0.887 16 G HN 0.101 nan 8.290 nan 0.000 0.521 17 R N 0.844 121.315 120.500 -0.049 0.000 4.390 17 R HA 0.173 4.513 4.340 -0.000 0.000 0.229 17 R C 0.616 176.890 176.300 -0.043 0.000 1.674 17 R CA -0.402 55.666 56.100 -0.053 0.000 1.526 17 R CB -0.084 30.182 30.300 -0.058 0.000 1.418 17 R HN 0.494 nan 8.270 nan 0.000 0.790 18 R N 0.420 120.897 120.500 -0.039 0.000 2.357 18 R HA 0.059 4.399 4.340 -0.000 0.000 0.330 18 R C -0.811 175.464 176.300 -0.042 0.000 1.102 18 R CA -0.031 56.049 56.100 -0.034 0.000 0.974 18 R CB 0.245 30.529 30.300 -0.027 0.000 1.002 18 R HN 0.193 nan 8.270 nan 0.000 0.463 19 E N 4.314 124.492 120.200 -0.037 0.000 2.166 19 E HA 0.064 4.414 4.350 -0.000 0.000 0.279 19 E C 0.026 176.604 176.600 -0.037 0.000 1.095 19 E CA -0.159 56.217 56.400 -0.041 0.000 0.888 19 E CB 0.733 30.416 29.700 -0.028 0.000 1.041 19 E HN 0.489 nan 8.360 nan 0.000 0.414 20 L N 1.472 122.659 121.223 -0.060 0.000 2.891 20 L HA 0.689 5.029 4.340 -0.000 0.000 0.216 20 L C 0.454 177.309 176.870 -0.024 0.000 1.209 20 L CA -0.712 54.098 54.840 -0.050 0.000 0.957 20 L CB 0.382 42.386 42.059 -0.090 0.000 1.876 20 L HN 0.509 nan 8.230 nan 0.000 0.532 21 A N -1.110 121.713 122.820 0.005 0.000 2.530 21 A HA 0.917 5.237 4.320 -0.000 0.000 0.288 21 A C -1.122 176.537 177.584 0.125 0.000 1.172 21 A CA 0.061 52.150 52.037 0.087 0.000 0.733 21 A CB 1.668 20.756 19.000 0.145 0.000 1.320 21 A HN 0.741 nan 8.150 nan 0.000 0.419 22 A N -1.069 121.877 122.820 0.209 0.000 2.583 22 A HA 0.755 5.075 4.320 -0.000 0.000 0.299 22 A C -0.432 177.211 177.584 0.098 0.000 1.258 22 A CA 0.471 52.666 52.037 0.262 0.000 0.682 22 A CB 0.970 20.168 19.000 0.331 0.000 1.332 22 A HN 0.767 nan 8.150 nan 0.000 0.485 23 D N -1.693 118.719 120.400 0.020 0.000 2.525 23 D HA 0.271 4.911 4.640 -0.000 0.000 0.231 23 D C -0.455 175.715 176.300 -0.218 0.000 1.216 23 D CA 0.004 53.919 54.000 -0.142 0.000 0.813 23 D CB 0.031 40.826 40.800 -0.007 0.000 1.108 23 D HN 0.293 nan 8.370 nan 0.000 0.524 24 L N 1.982 123.124 121.223 -0.134 0.000 2.514 24 L HA 0.246 4.586 4.340 -0.000 0.000 0.280 24 L C -1.596 175.191 176.870 -0.137 0.000 1.223 24 L CA -0.700 54.097 54.840 -0.071 0.000 0.864 24 L CB -0.350 41.744 42.059 0.059 0.000 1.118 24 L HN 0.009 nan 8.230 nan 0.000 0.494 25 P HA 0.114 nan 4.420 nan 0.000 0.274 25 P C -0.324 176.968 177.300 -0.013 0.000 1.264 25 P CA -0.050 63.028 63.100 -0.036 0.000 0.795 25 P CB 0.598 32.297 31.700 -0.003 0.000 1.064 26 A N -0.918 121.913 122.820 0.019 0.000 1.970 26 A HA 0.074 4.394 4.320 -0.000 0.000 0.204 26 A C 0.576 178.185 177.584 0.042 0.000 1.325 26 A CA 0.390 52.451 52.037 0.041 0.000 0.767 26 A CB -0.520 18.519 19.000 0.065 0.000 0.949 26 A HN 0.445 nan 8.150 nan 0.000 0.481 27 E N 1.355 121.579 120.200 0.041 0.000 2.351 27 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 27 E C -0.507 176.119 176.600 0.044 0.000 1.031 27 E CA 0.154 56.579 56.400 0.041 0.000 0.911 27 E CB 0.368 30.091 29.700 0.039 0.000 0.986 27 E HN 0.605 nan 8.360 nan 0.000 0.446 28 I N 0.720 121.318 120.570 0.048 0.000 2.328 28 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 28 I C 0.188 176.342 176.117 0.062 0.000 1.012 28 I CA -0.880 60.453 61.300 0.054 0.000 1.195 28 I CB 0.986 39.018 38.000 0.053 0.000 1.350 28 I HN 0.014 nan 8.210 nan 0.000 0.464 29 N N 8.507 127.250 118.700 0.072 0.000 2.415 29 N HA 0.242 4.982 4.740 -0.000 0.000 0.250 29 N C -1.720 173.858 175.510 0.113 0.000 1.127 29 N CA -1.942 51.164 53.050 0.093 0.000 0.945 29 N CB 1.212 39.762 38.487 0.104 0.000 1.196 29 N HN 0.420 nan 8.380 nan 0.000 0.499 30 P HA -0.149 nan 4.420 nan 0.000 0.215 30 P C 1.039 178.446 177.300 0.178 0.000 1.157 30 P CA 1.342 64.515 63.100 0.120 0.000 0.874 30 P CB 0.098 31.852 31.700 0.090 0.000 0.790 31 H N -0.441 118.694 119.070 0.109 0.000 2.321 31 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 31 H C 1.945 177.446 175.328 0.287 0.000 1.087 31 H CA 1.489 57.643 56.048 0.177 0.000 1.319 31 H CB -1.051 28.773 29.762 0.105 0.000 1.379 31 H HN -0.052 nan 8.280 nan 0.000 0.501 32 L N -0.595 120.659 121.223 0.053 0.000 1.990 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 32 L C 2.229 179.100 176.870 0.002 0.000 1.072 32 L CA 1.522 56.351 54.840 -0.019 0.000 0.755 32 L CB -0.472 41.626 42.059 0.065 0.000 0.889 32 L HN 0.358 nan 8.230 nan 0.000 0.432 33 L N -0.469 120.798 121.223 0.074 0.000 2.021 33 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 33 L C 2.213 179.158 176.870 0.126 0.000 1.074 33 L CA 2.523 57.421 54.840 0.096 0.000 0.760 33 L CB -1.023 41.107 42.059 0.117 0.000 0.889 33 L HN 0.619 nan 8.230 nan 0.000 0.433 34 W N 0.638 121.917 121.300 -0.035 0.000 2.335 34 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 34 W C 2.449 178.962 176.519 -0.010 0.000 1.213 34 W CA 2.128 59.467 57.345 -0.010 0.000 1.274 34 W CB -0.331 29.120 29.460 -0.015 0.000 1.148 34 W HN 0.220 nan 8.180 nan 0.000 0.498 35 E N -0.269 119.809 120.200 -0.204 0.000 2.086 35 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 35 E C 2.021 178.499 176.600 -0.203 0.000 1.012 35 E CA 2.417 58.577 56.400 -0.400 0.000 0.812 35 E CB -0.526 29.049 29.700 -0.209 0.000 0.743 35 E HN 0.251 nan 8.360 nan 0.000 0.453 36 V N 0.554 120.427 119.914 -0.069 0.000 2.427 36 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 36 V C 2.327 178.508 176.094 0.144 0.000 1.051 36 V CA 1.146 63.488 62.300 0.070 0.000 1.048 36 V CB -0.317 31.539 31.823 0.055 0.000 0.666 36 V HN 0.121 nan 8.190 nan 0.000 0.456 37 V N 0.582 120.521 119.914 0.042 0.000 2.358 37 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 37 V C 2.621 178.686 176.094 -0.048 0.000 1.047 37 V CA 2.400 64.748 62.300 0.080 0.000 1.035 37 V CB -0.813 31.097 31.823 0.144 0.000 0.658 37 V HN 0.586 nan 8.190 nan 0.000 0.452 38 R N -0.634 119.719 120.500 -0.244 0.000 2.083 38 R HA -0.272 4.068 4.340 -0.000 0.000 0.237 38 R C 2.182 178.421 176.300 -0.102 0.000 1.137 38 R CA 2.439 58.371 56.100 -0.280 0.000 0.951 38 R CB -0.634 29.282 30.300 -0.641 0.000 0.851 38 R HN 0.608 nan 8.270 nan 0.000 0.434 39 W N 1.840 123.014 121.300 -0.211 0.000 2.342 39 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 39 W C 1.835 178.173 176.519 -0.303 0.000 1.213 39 W CA 1.772 58.951 57.345 -0.277 0.000 1.251 39 W CB -0.041 29.273 29.460 -0.242 0.000 1.136 39 W HN 0.234 nan 8.180 nan 0.000 0.526 40 Q N 0.085 119.672 119.800 -0.354 0.000 2.046 40 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 40 Q C 2.282 177.954 176.000 -0.547 0.000 0.975 40 Q CA 1.817 57.255 55.803 -0.608 0.000 0.836 40 Q CB -0.714 27.844 28.738 -0.301 0.000 0.896 40 Q HN 0.386 nan 8.270 nan 0.000 0.428 41 L N -0.005 120.976 121.223 -0.404 0.000 2.376 41 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 41 L C 2.213 178.907 176.870 -0.295 0.000 1.133 41 L CA 0.584 55.209 54.840 -0.358 0.000 0.816 41 L CB -0.396 41.503 42.059 -0.268 0.000 0.933 41 L HN 0.184 nan 8.230 nan 0.000 0.449 42 A N 0.992 123.634 122.820 -0.297 0.000 1.984 42 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 42 A C 2.327 179.755 177.584 -0.259 0.000 1.173 42 A CA 0.759 52.675 52.037 -0.201 0.000 0.673 42 A CB -0.113 18.867 19.000 -0.033 0.000 0.830 42 A HN 0.432 nan 8.150 nan 0.000 0.453 43 K N 0.824 120.930 120.400 -0.491 0.000 2.155 43 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 43 K C 1.884 178.297 176.600 -0.313 0.000 1.052 43 K CA 1.261 57.265 56.287 -0.471 0.000 0.948 43 K CB -0.329 31.705 32.500 -0.776 0.000 0.728 43 K HN 0.507 nan 8.250 nan 0.000 0.448 44 R N 1.182 121.488 120.500 -0.323 0.000 2.153 44 R HA 0.068 4.408 4.340 -0.000 0.000 0.218 44 R C 0.544 176.742 176.300 -0.170 0.000 1.072 44 R CA -0.100 55.855 56.100 -0.240 0.000 0.990 44 R CB -0.462 29.679 30.300 -0.264 0.000 0.889 44 R HN 0.013 nan 8.270 nan 0.000 0.452 45 R N 1.614 122.012 120.500 -0.169 0.000 2.678 45 R HA -0.003 4.337 4.340 -0.000 0.000 0.264 45 R C -0.246 176.029 176.300 -0.041 0.000 0.995 45 R CA 0.532 56.550 56.100 -0.137 0.000 1.098 45 R CB 0.343 30.511 30.300 -0.219 0.000 0.949 45 R HN 0.141 nan 8.270 nan 0.000 0.422 46 R N 0.644 121.133 120.500 -0.019 0.000 2.451 46 R HA 0.188 4.528 4.340 -0.000 0.000 0.307 46 R C -0.260 176.095 176.300 0.092 0.000 0.965 46 R CA -0.292 55.828 56.100 0.033 0.000 0.865 46 R CB 1.632 31.927 30.300 -0.008 0.000 1.174 46 R HN 0.818 nan 8.270 nan 0.000 0.455 47 G N 1.786 110.683 108.800 0.162 0.000 3.090 47 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.259 47 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.259 47 G C 0.699 175.654 174.900 0.091 0.000 0.797 47 G CA 0.093 45.308 45.100 0.192 0.000 2.032 47 G HN 0.654 nan 8.290 nan 0.000 0.614 48 T N 0.494 115.089 114.554 0.068 0.000 3.067 48 T HA 0.355 4.705 4.350 -0.000 0.000 0.257 48 T C 1.594 176.315 174.700 0.035 0.000 1.105 48 T CA 0.666 62.787 62.100 0.034 0.000 1.104 48 T CB -0.185 68.692 68.868 0.015 0.000 0.925 48 T HN 0.457 nan 8.240 nan 0.000 0.498 49 A N 1.350 124.203 122.820 0.054 0.000 2.451 49 A HA 0.586 4.906 4.320 -0.000 0.000 0.266 49 A C 0.309 177.920 177.584 0.045 0.000 1.119 49 A CA -0.229 51.837 52.037 0.048 0.000 0.786 49 A CB -0.013 19.024 19.000 0.061 0.000 1.061 49 A HN 0.400 nan 8.150 nan 0.000 0.503 50 S N 1.678 117.395 115.700 0.028 0.000 2.564 50 S HA 0.844 5.314 4.470 -0.000 0.000 0.274 50 S C -0.384 174.223 174.600 0.013 0.000 1.124 50 S CA 0.168 58.380 58.200 0.021 0.000 0.869 50 S CB 1.647 64.854 63.200 0.010 0.000 1.105 50 S HN 1.634 nan 8.310 nan 0.000 0.472 51 T N 0.519 115.079 114.554 0.010 0.000 2.883 51 T HA 0.617 4.967 4.350 -0.000 0.000 0.296 51 T C -1.402 173.291 174.700 -0.012 0.000 1.117 51 T CA -1.003 61.098 62.100 0.002 0.000 1.006 51 T CB 1.368 70.244 68.868 0.012 0.000 1.191 51 T HN 0.605 nan 8.240 nan 0.000 0.508 52 K N 1.411 121.796 120.400 -0.025 0.000 2.211 52 K HA 0.470 4.790 4.320 -0.000 0.000 0.275 52 K C 0.311 176.883 176.600 -0.046 0.000 1.024 52 K CA -0.608 55.654 56.287 -0.042 0.000 0.887 52 K CB 1.563 34.026 32.500 -0.062 0.000 1.084 52 K HN 0.718 nan 8.250 nan 0.000 0.463 53 T N 0.920 115.443 114.554 -0.051 0.000 2.813 53 T HA -0.002 4.348 4.350 -0.000 0.000 0.297 53 T C 1.492 176.156 174.700 -0.060 0.000 1.036 53 T CA -0.175 61.888 62.100 -0.061 0.000 1.044 53 T CB 0.596 69.423 68.868 -0.067 0.000 0.993 53 T HN 0.764 nan 8.240 nan 0.000 0.535 54 R N 1.442 121.908 120.500 -0.057 0.000 2.276 54 R HA -0.071 4.269 4.340 -0.000 0.000 0.243 54 R C 1.826 178.101 176.300 -0.042 0.000 1.161 54 R CA 1.971 58.049 56.100 -0.036 0.000 1.007 54 R CB -0.824 29.460 30.300 -0.026 0.000 0.867 54 R HN 0.687 nan 8.270 nan 0.000 0.472 55 G N 0.780 109.549 108.800 -0.051 0.000 2.439 55 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.212 55 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.212 55 G C -0.048 174.817 174.900 -0.059 0.000 1.199 55 G CA -0.038 45.033 45.100 -0.048 0.000 0.807 55 G HN 0.431 nan 8.290 nan 0.000 0.537 56 E N 0.196 120.358 120.200 -0.064 0.000 1.802 56 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 56 E C -0.940 175.596 176.600 -0.108 0.000 1.168 56 E CA -0.132 56.224 56.400 -0.074 0.000 1.033 56 E CB 1.251 30.916 29.700 -0.060 0.000 1.095 56 E HN 0.106 nan 8.360 nan 0.000 0.436 57 V N 0.959 120.788 119.914 -0.142 0.000 3.023 57 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 57 V C 0.547 176.454 176.094 -0.311 0.000 1.324 57 V CA -0.143 62.007 62.300 -0.250 0.000 0.979 57 V CB 1.742 33.400 31.823 -0.274 0.000 1.093 57 V HN 0.486 nan 8.190 nan 0.000 0.434 58 A N 5.272 127.835 122.820 -0.428 0.000 1.948 58 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 58 A C 0.854 178.340 177.584 -0.163 0.000 1.177 58 A CA 1.515 53.379 52.037 -0.288 0.000 0.636 58 A CB -0.793 18.047 19.000 -0.266 0.000 0.815 58 A HN 0.929 nan 8.150 nan 0.000 0.449 59 Y N 0.044 120.298 120.300 -0.076 0.000 2.641 59 Y HA 0.135 4.685 4.550 -0.000 0.000 0.351 59 Y C 1.604 177.450 175.900 -0.091 0.000 1.269 59 Y CA -0.018 58.023 58.100 -0.099 0.000 1.485 59 Y CB 0.206 38.582 38.460 -0.140 0.000 1.364 59 Y HN 0.256 nan 8.280 nan 0.000 0.651 60 S N 0.045 115.800 115.700 0.092 0.000 2.602 60 S HA 0.283 4.753 4.470 -0.000 0.000 0.257 60 S C 1.217 175.811 174.600 -0.009 0.000 1.250 60 S CA 0.020 58.226 58.200 0.011 0.000 0.986 60 S CB 0.220 63.406 63.200 -0.024 0.000 1.040 60 S HN 0.881 nan 8.310 nan 0.000 0.562 61 G N -0.392 108.391 108.800 -0.027 0.000 2.945 61 G HA2 0.177 4.137 3.960 -0.000 0.000 0.225 61 G HA3 0.177 4.137 3.960 -0.000 0.000 0.225 61 G C 0.329 175.202 174.900 -0.045 0.000 1.046 61 G CA -0.372 44.709 45.100 -0.032 0.000 0.842 61 G HN 0.670 nan 8.290 nan 0.000 0.543 62 R N 1.435 121.904 120.500 -0.051 0.000 2.583 62 R HA 0.083 4.423 4.340 -0.000 0.000 0.274 62 R C 0.212 176.464 176.300 -0.080 0.000 0.998 62 R CA -0.083 55.984 56.100 -0.054 0.000 1.081 62 R CB 0.335 30.603 30.300 -0.053 0.000 0.940 62 R HN 0.080 nan 8.270 nan 0.000 0.413 63 K N 3.846 124.210 120.400 -0.059 0.000 2.412 63 K HA -0.061 4.259 4.320 -0.000 0.000 0.281 63 K C 1.150 177.679 176.600 -0.120 0.000 1.027 63 K CA -0.278 55.965 56.287 -0.073 0.000 0.989 63 K CB 0.568 33.054 32.500 -0.023 0.000 0.935 63 K HN 0.533 nan 8.250 nan 0.000 0.475 64 I N 5.289 125.704 120.570 -0.258 0.000 2.353 64 I HA -0.033 4.137 4.170 -0.000 0.000 0.248 64 I C -0.136 175.770 176.117 -0.352 0.000 1.119 64 I CA 0.953 61.986 61.300 -0.445 0.000 1.417 64 I CB 0.107 37.638 38.000 -0.781 0.000 1.078 64 I HN 0.564 nan 8.210 nan 0.000 0.421 65 W N -0.865 120.470 121.300 0.058 0.000 2.975 65 W HA 0.365 5.025 4.660 -0.000 0.000 0.342 65 W C -1.572 174.959 176.519 0.019 0.000 1.168 65 W CA -1.922 55.447 57.345 0.040 0.000 1.141 65 W CB -0.787 28.707 29.460 0.056 0.000 1.445 65 W HN -0.321 nan 8.180 nan 0.000 0.560 66 P HA -0.226 nan 4.420 nan 0.000 0.216 66 P C 0.224 177.572 177.300 0.080 0.000 1.153 66 P CA 2.876 66.046 63.100 0.116 0.000 0.858 66 P CB 0.156 31.897 31.700 0.067 0.000 0.789 67 Q N -1.205 118.667 119.800 0.119 0.000 2.454 67 Q HA -0.220 4.120 4.340 -0.000 0.000 0.307 67 Q C -1.165 174.784 176.000 -0.085 0.000 1.430 67 Q CA 0.822 56.655 55.803 0.051 0.000 0.786 67 Q CB -2.493 26.276 28.738 0.052 0.000 1.115 67 Q HN 0.435 nan 8.270 nan 0.000 0.389 68 K N -0.577 119.719 120.400 -0.173 0.000 2.594 68 K HA 0.283 4.603 4.320 -0.000 0.000 0.274 68 K C -0.613 175.668 176.600 -0.532 0.000 1.025 68 K CA -0.446 55.535 56.287 -0.510 0.000 1.010 68 K CB -0.181 31.906 32.500 -0.687 0.000 1.377 68 K HN 0.489 nan 8.250 nan 0.000 0.429 69 H N -0.533 118.534 119.070 -0.004 0.000 3.010 69 H HA -0.249 4.307 4.556 -0.000 0.000 0.272 69 H C 0.912 176.220 175.328 -0.033 0.000 1.151 69 H CA 1.327 57.365 56.048 -0.016 0.000 1.159 69 H CB -1.421 28.335 29.762 -0.008 0.000 1.295 69 H HN 0.833 nan 8.280 nan 0.000 0.344 70 T N -1.480 113.061 114.554 -0.021 0.000 3.009 70 T HA 0.223 4.573 4.350 -0.000 0.000 0.258 70 T C 2.176 176.803 174.700 -0.121 0.000 1.063 70 T CA 1.657 63.707 62.100 -0.083 0.000 1.139 70 T CB -0.313 68.477 68.868 -0.130 0.000 0.890 70 T HN 0.960 nan 8.240 nan 0.000 0.471 71 G N 1.338 110.083 108.800 -0.091 0.000 2.267 71 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 71 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 71 G C 0.530 175.344 174.900 -0.142 0.000 0.998 71 G CA 0.372 45.418 45.100 -0.090 0.000 0.620 71 G HN 0.555 nan 8.290 nan 0.000 0.529 72 R N 0.966 121.312 120.500 -0.258 0.000 2.840 72 R HA 0.660 5.000 4.340 -0.000 0.000 0.282 72 R C 1.766 177.977 176.300 -0.149 0.000 1.133 72 R CA 0.552 56.430 56.100 -0.370 0.000 1.208 72 R CB -0.319 29.368 30.300 -1.021 0.000 1.160 72 R HN 0.589 nan 8.270 nan 0.000 0.576 73 A N 1.055 123.869 122.820 -0.010 0.000 3.155 73 A HA 0.032 4.352 4.320 -0.000 0.000 0.161 73 A C 0.259 177.899 177.584 0.093 0.000 1.282 73 A CA 0.798 52.883 52.037 0.079 0.000 1.112 73 A CB 0.055 19.153 19.000 0.164 0.000 1.427 73 A HN 0.597 nan 8.150 nan 0.000 0.696 74 R N -0.465 119.966 120.500 -0.114 0.000 2.585 74 R HA 0.399 4.739 4.340 -0.000 0.000 0.288 74 R C -2.038 173.996 176.300 -0.443 0.000 1.194 74 R CA -0.415 55.621 56.100 -0.107 0.000 1.006 74 R CB 0.568 30.810 30.300 -0.097 0.000 1.229 74 R HN 0.938 nan 8.270 nan 0.000 0.412 75 H N 1.320 120.456 119.070 0.109 0.000 2.990 75 H HA 0.457 5.013 4.556 -0.000 0.000 0.343 75 H C -0.146 175.149 175.328 -0.055 0.000 1.270 75 H CA -0.128 55.911 56.048 -0.016 0.000 1.118 75 H CB 2.345 32.025 29.762 -0.137 0.000 1.861 75 H HN 0.727 nan 8.280 nan 0.000 0.544 76 G N -0.076 108.800 108.800 0.126 0.000 3.157 76 G HA2 0.090 4.050 3.960 -0.000 0.000 0.206 76 G HA3 0.090 4.050 3.960 -0.000 0.000 0.206 76 G C -0.249 174.611 174.900 -0.067 0.000 1.903 76 G CA -0.193 44.919 45.100 0.019 0.000 0.771 76 G HN 0.665 nan 8.290 nan 0.000 0.750 77 D N 0.030 120.390 120.400 -0.066 0.000 2.348 77 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 77 D C 1.236 177.352 176.300 -0.307 0.000 1.110 77 D CA -0.646 53.255 54.000 -0.166 0.000 0.967 77 D CB 1.750 42.496 40.800 -0.090 0.000 1.139 77 D HN 0.150 nan 8.370 nan 0.000 0.466 78 I N 0.614 120.845 120.570 -0.565 0.000 2.493 78 I HA -0.017 4.153 4.170 -0.000 0.000 0.254 78 I C 2.599 178.462 176.117 -0.423 0.000 1.160 78 I CA 1.198 61.858 61.300 -1.068 0.000 1.445 78 I CB -0.592 36.739 38.000 -1.115 0.000 1.086 78 I HN 0.653 nan 8.210 nan 0.000 0.433 79 G N 1.010 109.783 108.800 -0.045 0.000 2.479 79 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 79 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 79 G C 1.012 175.977 174.900 0.108 0.000 1.115 79 G CA 0.425 45.607 45.100 0.136 0.000 0.757 79 G HN 0.547 nan 8.290 nan 0.000 0.560 80 A N 0.926 123.825 122.820 0.131 0.000 2.587 80 A HA 0.334 4.654 4.320 -0.000 0.000 0.235 80 A C -0.434 177.274 177.584 0.206 0.000 1.044 80 A CA -0.286 51.865 52.037 0.190 0.000 0.754 80 A CB 0.414 19.589 19.000 0.290 0.000 0.968 80 A HN 0.162 nan 8.150 nan 0.000 0.509 81 P HA -0.131 nan 4.420 nan 0.000 0.223 81 P C 0.718 178.068 177.300 0.083 0.000 1.144 81 P CA 1.142 64.289 63.100 0.078 0.000 0.783 81 P CB -0.208 31.506 31.700 0.024 0.000 0.771 82 I N -5.698 114.911 120.570 0.066 0.000 3.585 82 I HA 0.331 4.501 4.170 -0.000 0.000 0.325 82 I C -0.393 175.638 176.117 -0.143 0.000 1.370 82 I CA 0.164 61.445 61.300 -0.033 0.000 1.298 82 I CB -1.027 36.928 38.000 -0.074 0.000 1.387 82 I HN -0.232 nan 8.210 nan 0.000 0.466 83 F N 1.911 121.850 119.950 -0.018 0.000 2.946 83 F HA 0.243 4.770 4.527 -0.000 0.000 0.375 83 F C 0.292 176.074 175.800 -0.030 0.000 1.320 83 F CA -0.992 56.972 58.000 -0.060 0.000 1.181 83 F CB 1.360 40.300 39.000 -0.100 0.000 2.051 83 F HN 0.027 nan 8.300 nan 0.000 0.622 84 V N 3.665 123.683 119.914 0.173 0.000 2.971 84 V HA 0.065 4.185 4.120 -0.000 0.000 0.289 84 V C 0.985 177.158 176.094 0.133 0.000 1.298 84 V CA 2.327 64.701 62.300 0.122 0.000 1.374 84 V CB 0.075 31.949 31.823 0.084 0.000 0.823 84 V HN 1.106 nan 8.190 nan 0.000 0.473 85 G N 3.456 112.335 108.800 0.133 0.000 2.258 85 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.233 85 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.233 85 G C 0.956 176.021 174.900 0.275 0.000 1.006 85 G CA 0.180 45.390 45.100 0.184 0.000 0.620 85 G HN 2.077 nan 8.290 nan 0.000 0.511 86 G N 0.595 109.537 108.800 0.237 0.000 2.716 86 G HA2 0.579 4.539 3.960 -0.000 0.000 0.251 86 G HA3 0.579 4.539 3.960 -0.000 0.000 0.251 86 G C 0.970 175.945 174.900 0.124 0.000 1.224 86 G CA 0.511 45.750 45.100 0.232 0.000 0.891 86 G HN 1.337 nan 8.290 nan 0.000 0.561 87 G N -1.912 106.935 108.800 0.078 0.000 2.594 87 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 87 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 87 G C 0.047 174.954 174.900 0.012 0.000 1.229 87 G CA -0.220 44.887 45.100 0.013 0.000 0.843 87 G HN 0.699 nan 8.290 nan 0.000 0.578 88 V N 0.836 120.744 119.914 -0.010 0.000 2.953 88 V HA 0.192 4.312 4.120 -0.000 0.000 0.304 88 V C 1.326 177.389 176.094 -0.050 0.000 1.073 88 V CA -0.285 62.011 62.300 -0.007 0.000 1.064 88 V CB 1.696 33.520 31.823 0.002 0.000 1.047 88 V HN 0.524 nan 8.190 nan 0.000 0.478 89 V N 4.087 123.974 119.914 -0.045 0.000 2.284 89 V HA 0.044 4.164 4.120 -0.000 0.000 0.236 89 V C 0.991 176.888 176.094 -0.329 0.000 1.044 89 V CA 1.449 63.655 62.300 -0.156 0.000 1.019 89 V CB -0.424 31.380 31.823 -0.031 0.000 0.657 89 V HN 0.793 nan 8.190 nan 0.000 0.465 90 F N 0.873 120.835 119.950 0.019 0.000 2.855 90 F HA 0.562 5.089 4.527 -0.000 0.000 0.317 90 F C 1.247 177.058 175.800 0.017 0.000 1.169 90 F CA -0.597 57.413 58.000 0.016 0.000 1.299 90 F CB -0.213 38.797 39.000 0.017 0.000 0.962 90 F HN 0.153 nan 8.300 nan 0.000 0.506 91 G N 2.470 111.338 108.800 0.115 0.000 2.391 91 G HA2 0.137 4.097 3.960 -0.000 0.000 0.234 91 G HA3 0.137 4.097 3.960 -0.000 0.000 0.234 91 G C -2.214 172.736 174.900 0.084 0.000 1.284 91 G CA -0.765 44.385 45.100 0.085 0.000 0.873 91 G HN -0.011 nan 8.290 nan 0.000 0.549 92 P HA 0.099 nan 4.420 nan 0.000 0.262 92 P C -0.344 176.987 177.300 0.052 0.000 1.182 92 P CA 0.259 63.404 63.100 0.074 0.000 0.761 92 P CB 0.872 32.620 31.700 0.079 0.000 0.795 93 K N 3.586 124.012 120.400 0.043 0.000 2.211 93 K HA 0.546 4.866 4.320 -0.000 0.000 0.237 93 K C -2.412 174.200 176.600 0.020 0.000 1.002 93 K CA -2.455 53.847 56.287 0.024 0.000 0.885 93 K CB -0.233 32.276 32.500 0.014 0.000 1.136 93 K HN 0.218 nan 8.250 nan 0.000 0.448 94 P HA 0.214 nan 4.420 nan 0.000 0.271 94 P C -0.859 176.429 177.300 -0.021 0.000 1.216 94 P CA -0.165 62.943 63.100 0.013 0.000 0.776 94 P CB 0.520 32.225 31.700 0.007 0.000 0.881 95 R N 0.054 120.527 120.500 -0.046 0.000 2.687 95 R HA 0.502 4.842 4.340 -0.000 0.000 0.265 95 R C -1.600 174.593 176.300 -0.178 0.000 1.048 95 R CA -0.871 55.153 56.100 -0.128 0.000 0.884 95 R CB -0.231 29.955 30.300 -0.190 0.000 1.258 95 R HN 0.141 nan 8.270 nan 0.000 0.469 96 D N 0.623 120.936 120.400 -0.146 0.000 2.351 96 D HA 0.142 4.782 4.640 -0.000 0.000 0.251 96 D C -0.475 175.732 176.300 -0.155 0.000 1.137 96 D CA 0.040 53.989 54.000 -0.086 0.000 0.879 96 D CB 0.508 41.285 40.800 -0.038 0.000 1.181 96 D HN 0.581 nan 8.370 nan 0.000 0.448 97 Y N 1.369 121.667 120.300 -0.002 0.000 2.458 97 Y HA 0.117 4.667 4.550 -0.000 0.000 0.256 97 Y C 1.209 177.131 175.900 0.036 0.000 1.159 97 Y CA -0.186 57.926 58.100 0.021 0.000 1.261 97 Y CB 0.177 38.631 38.460 -0.010 0.000 1.119 97 Y HN 0.320 nan 8.280 nan 0.000 0.524 98 S N -0.002 115.756 115.700 0.096 0.000 2.693 98 S HA 0.630 5.100 4.470 -0.000 0.000 0.276 98 S C -0.777 173.912 174.600 0.148 0.000 1.192 98 S CA -0.345 57.840 58.200 -0.026 0.000 0.994 98 S CB 1.135 64.267 63.200 -0.113 0.000 1.012 98 S HN 0.275 nan 8.310 nan 0.000 0.550 99 Y N -2.731 117.651 120.300 0.135 0.000 2.725 99 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 99 Y C -0.879 175.194 175.900 0.288 0.000 1.242 99 Y CA -1.246 56.956 58.100 0.169 0.000 1.059 99 Y CB 0.559 39.104 38.460 0.142 0.000 1.306 99 Y HN 0.511 nan 8.280 nan 0.000 0.454 100 T N 3.405 118.174 114.554 0.359 0.000 3.151 100 T HA 0.312 4.662 4.350 -0.000 0.000 0.332 100 T C -0.512 174.255 174.700 0.111 0.000 1.245 100 T CA -0.294 61.932 62.100 0.210 0.000 1.019 100 T CB -0.232 68.706 68.868 0.116 0.000 1.109 100 T HN 0.605 nan 8.240 nan 0.000 0.621 101 L N 5.389 126.533 121.223 -0.132 0.000 2.462 101 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 101 L C -2.168 174.492 176.870 -0.350 0.000 1.166 101 L CA -1.745 52.878 54.840 -0.362 0.000 0.880 101 L CB 0.021 41.427 42.059 -1.088 0.000 1.142 101 L HN 0.255 nan 8.230 nan 0.000 0.473 102 P HA -0.032 nan 4.420 nan 0.000 0.261 102 P C 0.040 177.222 177.300 -0.196 0.000 1.173 102 P CA 0.289 63.302 63.100 -0.146 0.000 0.760 102 P CB 0.394 32.038 31.700 -0.093 0.000 0.783 103 K N 2.556 122.866 120.400 -0.151 0.000 2.032 103 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 103 K C 1.763 178.288 176.600 -0.125 0.000 1.048 103 K CA 1.716 57.916 56.287 -0.146 0.000 0.927 103 K CB -0.187 32.258 32.500 -0.091 0.000 0.712 103 K HN 0.252 nan 8.250 nan 0.000 0.441 104 K N 0.673 121.018 120.400 -0.093 0.000 2.107 104 K HA -0.182 4.138 4.320 -0.000 0.000 0.211 104 K C 1.883 178.435 176.600 -0.079 0.000 1.049 104 K CA 1.471 57.715 56.287 -0.072 0.000 0.927 104 K CB -0.371 32.097 32.500 -0.053 0.000 0.714 104 K HN -0.012 nan 8.250 nan 0.000 0.452 105 V N 1.188 121.040 119.914 -0.105 0.000 2.358 105 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 105 V C 2.154 178.173 176.094 -0.126 0.000 1.047 105 V CA 1.656 63.893 62.300 -0.105 0.000 1.035 105 V CB -0.549 31.197 31.823 -0.127 0.000 0.658 105 V HN 0.273 nan 8.190 nan 0.000 0.452 106 R N 0.976 121.359 120.500 -0.195 0.000 2.103 106 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 106 R C 2.261 178.520 176.300 -0.068 0.000 1.142 106 R CA 1.550 57.542 56.100 -0.179 0.000 0.960 106 R CB -0.636 29.517 30.300 -0.244 0.000 0.858 106 R HN 0.514 nan 8.270 nan 0.000 0.439 107 K N 0.687 121.049 120.400 -0.064 0.000 2.001 107 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 107 K C 2.178 178.770 176.600 -0.014 0.000 1.048 107 K CA 0.878 57.144 56.287 -0.035 0.000 0.932 107 K CB -0.034 32.432 32.500 -0.057 0.000 0.715 107 K HN -0.031 nan 8.250 nan 0.000 0.437 108 K N 0.370 120.756 120.400 -0.023 0.000 2.000 108 K HA -0.178 4.142 4.320 -0.000 0.000 0.218 108 K C 2.285 178.897 176.600 0.021 0.000 1.053 108 K CA 1.957 58.242 56.287 -0.003 0.000 0.946 108 K CB -1.178 31.317 32.500 -0.007 0.000 0.723 108 K HN 0.353 nan 8.250 nan 0.000 0.446 109 G N 1.875 110.685 108.800 0.017 0.000 2.476 109 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 109 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 109 G C 1.612 176.552 174.900 0.065 0.000 1.164 109 G CA 1.104 46.228 45.100 0.040 0.000 0.768 109 G HN 0.254 nan 8.290 nan 0.000 0.560 110 L N 1.492 122.759 121.223 0.074 0.000 1.989 110 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 110 L C 3.118 180.091 176.870 0.172 0.000 1.071 110 L CA 2.433 57.346 54.840 0.122 0.000 0.749 110 L CB -0.994 41.152 42.059 0.145 0.000 0.890 110 L HN 0.269 nan 8.230 nan 0.000 0.431 111 A N -0.626 122.292 122.820 0.164 0.000 1.851 111 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 111 A C 2.303 179.969 177.584 0.138 0.000 1.195 111 A CA 2.420 54.571 52.037 0.191 0.000 0.622 111 A CB -0.690 18.357 19.000 0.080 0.000 0.831 111 A HN 0.557 nan 8.150 nan 0.000 0.444 112 M N -0.531 119.122 119.600 0.088 0.000 2.144 112 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 112 M C 2.490 178.832 176.300 0.070 0.000 1.067 112 M CA 1.434 56.776 55.300 0.071 0.000 1.095 112 M CB -0.534 32.102 32.600 0.060 0.000 1.365 112 M HN 0.536 nan 8.290 nan 0.000 0.406 113 A N 0.172 123.034 122.820 0.070 0.000 1.835 113 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 113 A C 2.217 179.826 177.584 0.041 0.000 1.199 113 A CA 1.843 53.911 52.037 0.053 0.000 0.615 113 A CB -1.124 17.905 19.000 0.049 0.000 0.838 113 A HN 0.267 nan 8.150 nan 0.000 0.444 114 V N 0.211 120.144 119.914 0.031 0.000 2.252 114 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 114 V C 3.075 179.207 176.094 0.063 0.000 1.056 114 V CA 2.322 64.623 62.300 0.001 0.000 1.022 114 V CB -1.557 30.213 31.823 -0.088 0.000 0.641 114 V HN 0.656 nan 8.190 nan 0.000 0.445 115 A N 0.322 123.201 122.820 0.097 0.000 1.892 115 A HA -0.369 3.951 4.320 -0.000 0.000 0.218 115 A C 2.061 179.683 177.584 0.063 0.000 1.188 115 A CA 2.563 54.652 52.037 0.087 0.000 0.631 115 A CB -0.899 18.145 19.000 0.073 0.000 0.822 115 A HN 0.677 nan 8.150 nan 0.000 0.447 116 D N -1.055 119.379 120.400 0.055 0.000 2.092 116 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 116 D C 2.098 178.423 176.300 0.042 0.000 0.994 116 D CA 1.756 55.784 54.000 0.047 0.000 0.828 116 D CB -0.143 40.684 40.800 0.045 0.000 0.963 116 D HN 0.269 nan 8.370 nan 0.000 0.450 117 R N 0.013 120.536 120.500 0.038 0.000 2.120 117 R HA 0.055 4.395 4.340 -0.000 0.000 0.234 117 R C 1.948 178.270 176.300 0.037 0.000 1.123 117 R CA 1.545 57.665 56.100 0.033 0.000 0.975 117 R CB -0.737 29.577 30.300 0.024 0.000 0.866 117 R HN 0.263 nan 8.270 nan 0.000 0.446 118 A N -0.016 122.832 122.820 0.047 0.000 1.930 118 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 118 A C 2.163 179.774 177.584 0.046 0.000 1.176 118 A CA 1.174 53.242 52.037 0.051 0.000 0.632 118 A CB -0.480 18.566 19.000 0.076 0.000 0.819 118 A HN 0.355 nan 8.150 nan 0.000 0.445 119 R N 0.158 120.687 120.500 0.048 0.000 2.092 119 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 119 R C 1.610 177.933 176.300 0.038 0.000 1.119 119 R CA 1.598 57.726 56.100 0.047 0.000 0.970 119 R CB -0.233 30.096 30.300 0.048 0.000 0.864 119 R HN 0.634 nan 8.270 nan 0.000 0.440 120 E N -0.645 119.575 120.200 0.033 0.000 2.338 120 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 120 E C 0.380 176.994 176.600 0.023 0.000 1.007 120 E CA 0.532 56.948 56.400 0.027 0.000 0.849 120 E CB 0.100 29.815 29.700 0.026 0.000 0.774 120 E HN 0.607 nan 8.360 nan 0.000 0.506 121 G N 1.742 110.557 108.800 0.025 0.000 2.417 121 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.291 121 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.291 121 G C 0.443 175.352 174.900 0.016 0.000 1.094 121 G CA 0.204 45.315 45.100 0.018 0.000 1.146 121 G HN 0.029 nan 8.290 nan 0.000 0.519 122 K N -0.942 119.471 120.400 0.022 0.000 2.544 122 K HA 0.176 4.496 4.320 -0.000 0.000 0.213 122 K C 1.032 177.651 176.600 0.031 0.000 1.392 122 K CA -0.295 56.008 56.287 0.027 0.000 0.980 122 K CB 0.243 32.763 32.500 0.033 0.000 1.177 122 K HN 0.586 nan 8.250 nan 0.000 0.570 123 L N 3.607 124.847 121.223 0.028 0.000 2.638 123 L HA 0.134 4.474 4.340 -0.000 0.000 0.273 123 L C -0.581 176.293 176.870 0.006 0.000 1.147 123 L CA -0.077 54.778 54.840 0.026 0.000 0.941 123 L CB -0.297 41.783 42.059 0.035 0.000 1.251 123 L HN -0.063 nan 8.230 nan 0.000 0.479 124 L N 6.699 127.934 121.223 0.020 0.000 2.298 124 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 124 L C -0.984 175.890 176.870 0.006 0.000 1.013 124 L CA -0.323 54.519 54.840 0.002 0.000 0.824 124 L CB 1.220 43.292 42.059 0.021 0.000 1.221 124 L HN 0.502 nan 8.230 nan 0.000 0.418 125 L N 7.000 128.185 121.223 -0.062 0.000 2.312 125 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 125 L C 0.449 177.309 176.870 -0.016 0.000 1.091 125 L CA -0.712 54.086 54.840 -0.069 0.000 0.846 125 L CB 0.729 42.639 42.059 -0.248 0.000 1.219 125 L HN 0.606 nan 8.230 nan 0.000 0.439 126 V N 0.432 120.381 119.914 0.058 0.000 3.610 126 V HA 0.536 4.656 4.120 -0.000 0.000 0.285 126 V C 0.347 176.470 176.094 0.048 0.000 1.012 126 V CA 0.033 62.362 62.300 0.048 0.000 0.975 126 V CB 1.803 33.680 31.823 0.091 0.000 1.247 126 V HN 0.777 nan 8.190 nan 0.000 0.424 127 E N -0.395 119.803 120.200 -0.004 0.000 2.186 127 E HA 0.270 4.620 4.350 -0.000 0.000 0.244 127 E C 0.621 177.251 176.600 0.050 0.000 1.089 127 E CA 0.403 56.845 56.400 0.071 0.000 1.667 127 E CB -0.550 29.189 29.700 0.066 0.000 3.574 127 E HN 1.299 nan 8.360 nan 0.000 1.014 128 A N 1.391 124.216 122.820 0.008 0.000 2.492 128 A HA 0.466 4.786 4.320 -0.000 0.000 0.254 128 A C -0.839 176.748 177.584 0.005 0.000 1.091 128 A CA 0.397 52.482 52.037 0.080 0.000 0.768 128 A CB -0.496 18.568 19.000 0.107 0.000 1.028 128 A HN 0.190 nan 8.150 nan 0.000 0.498 129 F N 2.154 122.187 119.950 0.140 0.000 2.810 129 F HA 0.444 4.971 4.527 -0.000 0.000 0.373 129 F C 1.059 176.863 175.800 0.007 0.000 1.174 129 F CA -0.086 57.853 58.000 -0.101 0.000 1.141 129 F CB 1.443 40.309 39.000 -0.223 0.000 1.420 129 F HN 0.696 nan 8.300 nan 0.000 0.518 130 A N 2.237 125.238 122.820 0.301 0.000 2.121 130 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 130 A C 1.750 179.441 177.584 0.178 0.000 1.154 130 A CA 0.862 53.044 52.037 0.243 0.000 0.679 130 A CB -0.752 18.417 19.000 0.281 0.000 0.795 130 A HN 0.740 nan 8.150 nan 0.000 0.458 131 G N 0.663 109.558 108.800 0.159 0.000 2.624 131 G HA2 0.305 4.265 3.960 -0.000 0.000 0.292 131 G HA3 0.305 4.265 3.960 -0.000 0.000 0.292 131 G C 1.029 175.961 174.900 0.053 0.000 0.777 131 G CA 0.329 45.497 45.100 0.113 0.000 1.883 131 G HN 0.723 nan 8.290 nan 0.000 0.505 132 V N 0.626 120.574 119.914 0.057 0.000 2.261 132 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 132 V C 0.982 177.075 176.094 -0.001 0.000 1.047 132 V CA 1.072 63.390 62.300 0.031 0.000 1.015 132 V CB -0.559 31.287 31.823 0.037 0.000 0.642 132 V HN 0.460 nan 8.190 nan 0.000 0.446 133 N N -0.014 118.687 118.700 0.002 0.000 2.890 133 N HA 0.481 5.221 4.740 -0.000 0.000 0.317 133 N C 0.276 175.769 175.510 -0.028 0.000 1.355 133 N CA 0.129 53.168 53.050 -0.018 0.000 0.803 133 N CB 1.345 39.828 38.487 -0.007 0.000 1.465 133 N HN 0.377 nan 8.380 nan 0.000 0.591 134 G N 0.545 109.320 108.800 -0.041 0.000 2.924 134 G HA2 0.154 4.114 3.960 -0.000 0.000 0.273 134 G HA3 0.154 4.114 3.960 -0.000 0.000 0.273 134 G C -0.058 174.826 174.900 -0.026 0.000 0.734 134 G CA 0.536 45.604 45.100 -0.053 0.000 2.065 134 G HN 0.138 nan 8.290 nan 0.000 0.580 135 K N 0.914 121.313 120.400 -0.002 0.000 2.545 135 K HA 0.349 4.669 4.320 -0.000 0.000 0.252 135 K C 1.458 178.094 176.600 0.061 0.000 0.948 135 K CA -0.415 55.888 56.287 0.026 0.000 0.827 135 K CB 1.060 33.583 32.500 0.038 0.000 1.128 135 K HN 0.193 nan 8.250 nan 0.000 0.429 136 T N 0.452 115.039 114.554 0.055 0.000 2.699 136 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 136 T C 1.387 176.189 174.700 0.170 0.000 1.036 136 T CA 1.227 63.388 62.100 0.101 0.000 1.147 136 T CB -0.137 68.774 68.868 0.071 0.000 0.862 136 T HN 0.535 nan 8.240 nan 0.000 0.446 137 K N 1.241 121.717 120.400 0.127 0.000 2.034 137 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 137 K C 2.568 179.263 176.600 0.159 0.000 1.051 137 K CA 2.136 58.500 56.287 0.130 0.000 0.931 137 K CB -0.275 32.280 32.500 0.092 0.000 0.715 137 K HN 0.612 nan 8.250 nan 0.000 0.446 138 E N 0.098 120.392 120.200 0.157 0.000 2.033 138 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 138 E C 1.949 178.704 176.600 0.258 0.000 1.011 138 E CA 1.572 58.079 56.400 0.179 0.000 0.815 138 E CB -0.324 29.466 29.700 0.151 0.000 0.755 138 E HN 0.261 nan 8.360 nan 0.000 0.451 139 F N 1.320 121.351 119.950 0.135 0.000 2.161 139 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 139 F C 2.106 178.080 175.800 0.291 0.000 1.089 139 F CA 0.846 58.959 58.000 0.187 0.000 1.282 139 F CB -0.070 38.966 39.000 0.060 0.000 1.010 139 F HN -0.022 nan 8.300 nan 0.000 0.485 140 L N 0.357 121.754 121.223 0.291 0.000 2.083 140 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 140 L C 2.465 179.414 176.870 0.131 0.000 1.083 140 L CA 1.926 56.907 54.840 0.234 0.000 0.752 140 L CB -1.365 40.844 42.059 0.250 0.000 0.899 140 L HN 0.196 nan 8.230 nan 0.000 0.433 141 A N -1.592 121.307 122.820 0.131 0.000 1.854 141 A HA -0.261 4.059 4.320 -0.000 0.000 0.214 141 A C 2.167 179.791 177.584 0.068 0.000 1.192 141 A CA 1.369 53.459 52.037 0.089 0.000 0.611 141 A CB -1.446 17.613 19.000 0.099 0.000 0.832 141 A HN 0.661 nan 8.150 nan 0.000 0.442 142 W N 0.879 122.125 121.300 -0.090 0.000 2.321 142 W HA -0.214 4.446 4.660 -0.000 0.000 0.306 142 W C 2.294 178.685 176.519 -0.214 0.000 1.217 142 W CA 2.585 59.851 57.345 -0.132 0.000 1.257 142 W CB -0.066 29.335 29.460 -0.098 0.000 1.145 142 W HN 0.346 nan 8.180 nan 0.000 0.509 143 A N 0.261 123.081 122.820 0.001 0.000 1.968 143 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 143 A C 2.014 179.490 177.584 -0.179 0.000 1.169 143 A CA 1.770 53.718 52.037 -0.148 0.000 0.638 143 A CB -0.903 18.055 19.000 -0.070 0.000 0.812 143 A HN 0.417 nan 8.150 nan 0.000 0.446 144 K N 0.102 120.438 120.400 -0.107 0.000 2.009 144 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 144 K C 1.631 178.126 176.600 -0.175 0.000 1.049 144 K CA 1.799 58.025 56.287 -0.103 0.000 0.929 144 K CB -0.207 32.262 32.500 -0.052 0.000 0.714 144 K HN 0.571 nan 8.250 nan 0.000 0.440 145 E N -0.630 119.430 120.200 -0.232 0.000 2.482 145 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 145 E C 1.293 177.658 176.600 -0.391 0.000 1.047 145 E CA 0.431 56.670 56.400 -0.268 0.000 0.869 145 E CB 0.243 29.797 29.700 -0.244 0.000 0.836 145 E HN 0.404 nan 8.360 nan 0.000 0.520 146 A N 0.172 122.669 122.820 -0.538 0.000 2.238 146 A HA 0.287 4.607 4.320 -0.000 0.000 0.210 146 A C 1.675 179.056 177.584 -0.337 0.000 1.179 146 A CA 0.723 52.378 52.037 -0.637 0.000 0.827 146 A CB 0.052 18.338 19.000 -1.190 0.000 0.856 146 A HN 0.291 nan 8.150 nan 0.000 0.488 147 G N -1.061 107.598 108.800 -0.235 0.000 2.141 147 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.231 147 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.231 147 G C 0.066 174.909 174.900 -0.096 0.000 0.984 147 G CA 0.155 45.168 45.100 -0.145 0.000 0.660 147 G HN 0.517 nan 8.290 nan 0.000 0.525 148 L N 2.127 123.305 121.223 -0.074 0.000 2.475 148 L HA 0.303 4.643 4.340 -0.000 0.000 0.253 148 L C 1.344 178.142 176.870 -0.120 0.000 1.137 148 L CA -0.265 54.588 54.840 0.022 0.000 1.058 148 L CB 0.544 42.770 42.059 0.279 0.000 1.382 148 L HN 0.252 nan 8.230 nan 0.000 0.416 149 D N 0.754 121.019 120.400 -0.225 0.000 2.309 149 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 149 D C 1.416 177.329 176.300 -0.645 0.000 0.968 149 D CA 1.011 54.828 54.000 -0.305 0.000 0.882 149 D CB 0.237 40.905 40.800 -0.219 0.000 0.918 149 D HN 0.579 nan 8.370 nan 0.000 0.503 150 G N -0.589 107.554 108.800 -1.095 0.000 2.159 150 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.227 150 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.227 150 G C 0.979 175.362 174.900 -0.861 0.000 0.986 150 G CA 0.346 44.222 45.100 -2.040 0.000 0.651 150 G HN 0.336 nan 8.290 nan 0.000 0.523 151 S N 0.249 115.675 115.700 -0.457 0.000 2.607 151 S HA 0.282 4.752 4.470 -0.000 0.000 0.224 151 S C 0.527 175.062 174.600 -0.109 0.000 0.969 151 S CA 0.891 58.957 58.200 -0.224 0.000 0.927 151 S CB 0.148 63.252 63.200 -0.159 0.000 0.772 151 S HN 0.725 nan 8.310 nan 0.000 0.533 152 E N 1.128 121.284 120.200 -0.072 0.000 2.304 152 E HA 0.248 4.598 4.350 -0.000 0.000 0.277 152 E C -0.886 175.861 176.600 0.244 0.000 0.898 152 E CA -0.513 55.927 56.400 0.068 0.000 0.764 152 E CB 1.797 31.533 29.700 0.059 0.000 1.216 152 E HN 0.219 nan 8.360 nan 0.000 0.419 153 S N 0.838 116.668 115.700 0.218 0.000 2.549 153 S HA 0.275 4.745 4.470 -0.000 0.000 0.286 153 S C 0.125 174.867 174.600 0.235 0.000 1.314 153 S CA -0.584 57.770 58.200 0.256 0.000 1.062 153 S CB 0.528 63.811 63.200 0.140 0.000 0.865 153 S HN 0.256 nan 8.310 nan 0.000 0.498 154 V N 3.766 123.817 119.914 0.227 0.000 2.577 154 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 154 V C -0.519 175.620 176.094 0.076 0.000 1.042 154 V CA -0.833 61.573 62.300 0.177 0.000 0.872 154 V CB 1.536 33.520 31.823 0.268 0.000 0.998 154 V HN 0.889 nan 8.190 nan 0.000 0.423 155 L N 6.268 127.530 121.223 0.065 0.000 2.358 155 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 155 L C -0.332 176.564 176.870 0.043 0.000 1.136 155 L CA -0.114 54.743 54.840 0.029 0.000 0.970 155 L CB 0.439 42.508 42.059 0.017 0.000 1.314 155 L HN 0.646 nan 8.230 nan 0.000 0.427 156 L N 5.704 126.943 121.223 0.028 0.000 2.407 156 L HA 0.308 4.648 4.340 -0.000 0.000 0.282 156 L C -0.552 176.323 176.870 0.009 0.000 1.110 156 L CA 0.442 55.315 54.840 0.053 0.000 0.863 156 L CB 0.559 42.628 42.059 0.017 0.000 1.207 156 L HN 0.310 nan 8.230 nan 0.000 0.454 157 V N 4.919 124.860 119.914 0.045 0.000 2.427 157 V HA 0.757 4.877 4.120 -0.000 0.000 0.286 157 V C 0.257 176.373 176.094 0.037 0.000 1.034 157 V CA -0.243 62.072 62.300 0.024 0.000 0.893 157 V CB 1.406 33.249 31.823 0.034 0.000 0.982 157 V HN 0.880 nan 8.190 nan 0.000 0.452 158 T N 2.404 116.950 114.554 -0.014 0.000 2.907 158 T HA 0.437 4.787 4.350 -0.000 0.000 0.344 158 T C 0.841 175.500 174.700 -0.067 0.000 1.675 158 T CA 0.242 62.321 62.100 -0.035 0.000 1.076 158 T CB 1.455 70.238 68.868 -0.141 0.000 1.483 158 T HN 0.756 nan 8.240 nan 0.000 0.487 159 G N 1.783 110.552 108.800 -0.052 0.000 2.464 159 G HA2 0.070 4.030 3.960 -0.000 0.000 0.217 159 G HA3 0.070 4.030 3.960 -0.000 0.000 0.217 159 G C 0.622 175.465 174.900 -0.095 0.000 1.138 159 G CA -0.029 45.039 45.100 -0.053 0.000 0.793 159 G HN 0.850 nan 8.290 nan 0.000 0.539 160 N N 0.729 119.338 118.700 -0.152 0.000 2.431 160 N HA 0.050 4.790 4.740 -0.000 0.000 0.265 160 N C 0.737 176.129 175.510 -0.198 0.000 1.184 160 N CA -0.090 52.850 53.050 -0.183 0.000 0.943 160 N CB 0.599 38.928 38.487 -0.263 0.000 1.080 160 N HN 0.238 nan 8.380 nan 0.000 0.477 161 E N 2.660 122.772 120.200 -0.146 0.000 2.338 161 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 161 E C 1.220 177.725 176.600 -0.159 0.000 1.007 161 E CA 0.644 56.960 56.400 -0.139 0.000 0.849 161 E CB 0.216 29.856 29.700 -0.100 0.000 0.774 161 E HN 0.630 nan 8.360 nan 0.000 0.506 162 L N -0.169 120.952 121.223 -0.169 0.000 2.095 162 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 162 L C 2.243 178.973 176.870 -0.233 0.000 1.080 162 L CA 1.065 55.805 54.840 -0.167 0.000 0.759 162 L CB -0.653 41.324 42.059 -0.136 0.000 0.914 162 L HN 0.010 nan 8.230 nan 0.000 0.439 163 V N -0.705 119.008 119.914 -0.336 0.000 2.469 163 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 163 V C 2.742 178.578 176.094 -0.431 0.000 1.064 163 V CA 1.397 63.417 62.300 -0.468 0.000 1.066 163 V CB -0.661 30.700 31.823 -0.770 0.000 0.667 163 V HN 0.324 nan 8.190 nan 0.000 0.461 164 R N 0.388 120.688 120.500 -0.332 0.000 2.082 164 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 164 R C 2.484 178.618 176.300 -0.277 0.000 1.136 164 R CA 1.521 57.449 56.100 -0.286 0.000 0.935 164 R CB -0.648 29.531 30.300 -0.203 0.000 0.842 164 R HN 0.376 nan 8.270 nan 0.000 0.430 165 R N 0.269 120.641 120.500 -0.214 0.000 2.140 165 R HA -0.215 4.125 4.340 -0.000 0.000 0.250 165 R C 2.012 178.194 176.300 -0.198 0.000 1.150 165 R CA 1.705 57.702 56.100 -0.171 0.000 0.966 165 R CB -1.055 29.168 30.300 -0.127 0.000 0.869 165 R HN 0.348 nan 8.270 nan 0.000 0.445 166 A N 1.391 124.054 122.820 -0.261 0.000 1.823 166 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 166 A C 2.381 179.698 177.584 -0.446 0.000 1.227 166 A CA 1.825 53.691 52.037 -0.286 0.000 0.616 166 A CB -1.105 17.720 19.000 -0.293 0.000 0.874 166 A HN 0.372 nan 8.150 nan 0.000 0.455 167 A N -0.961 121.322 122.820 -0.896 0.000 2.178 167 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 167 A C 2.091 179.408 177.584 -0.446 0.000 1.157 167 A CA 1.646 53.175 52.037 -0.847 0.000 0.689 167 A CB -0.631 17.693 19.000 -1.127 0.000 0.787 167 A HN 0.602 nan 8.150 nan 0.000 0.465 168 R N 0.126 120.419 120.500 -0.346 0.000 2.143 168 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 168 R C 2.174 178.370 176.300 -0.173 0.000 1.126 168 R CA 2.138 58.102 56.100 -0.226 0.000 0.927 168 R CB -0.364 29.829 30.300 -0.179 0.000 0.860 168 R HN 0.637 nan 8.270 nan 0.000 0.433 169 N N 0.566 119.181 118.700 -0.142 0.000 2.354 169 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 169 N C -0.037 175.419 175.510 -0.091 0.000 1.021 169 N CA 0.090 53.085 53.050 -0.092 0.000 0.887 169 N CB -0.107 38.346 38.487 -0.056 0.000 0.974 169 N HN 0.054 nan 8.380 nan 0.000 0.437 170 L N 3.421 124.560 121.223 -0.140 0.000 2.628 170 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 170 L C -1.291 175.461 176.870 -0.197 0.000 1.209 170 L CA -0.581 54.163 54.840 -0.161 0.000 0.930 170 L CB 0.474 42.362 42.059 -0.284 0.000 1.183 170 L HN 0.069 nan 8.230 nan 0.000 0.492 171 P HA -0.184 nan 4.420 nan 0.000 0.214 171 P C 1.100 178.419 177.300 0.032 0.000 1.162 171 P CA 1.542 64.655 63.100 0.022 0.000 0.879 171 P CB -0.408 31.372 31.700 0.132 0.000 0.786 172 W N 0.446 121.777 121.300 0.052 0.000 3.216 172 W HA 0.314 4.974 4.660 -0.000 0.000 0.247 172 W C -0.832 175.729 176.519 0.071 0.000 1.326 172 W CA -0.132 57.247 57.345 0.056 0.000 1.564 172 W CB -1.039 28.458 29.460 0.063 0.000 1.113 172 W HN -0.305 nan 8.180 nan 0.000 0.722 173 V N 2.032 121.737 119.914 -0.348 0.000 2.876 173 V HA 0.396 4.516 4.120 -0.000 0.000 0.312 173 V C -0.183 175.790 176.094 -0.202 0.000 1.085 173 V CA -1.154 60.940 62.300 -0.345 0.000 0.945 173 V CB 1.852 33.306 31.823 -0.615 0.000 1.017 173 V HN -0.105 nan 8.190 nan 0.000 0.428 174 V N 0.025 119.861 119.914 -0.129 0.000 2.325 174 V HA 0.552 4.672 4.120 -0.000 0.000 0.280 174 V C 0.113 176.142 176.094 -0.108 0.000 1.016 174 V CA -0.288 61.951 62.300 -0.101 0.000 0.818 174 V CB 0.781 32.577 31.823 -0.046 0.000 1.019 174 V HN 0.872 nan 8.190 nan 0.000 0.434 175 T N 4.533 118.995 114.554 -0.152 0.000 2.734 175 T HA 0.553 4.903 4.350 -0.000 0.000 0.314 175 T C -0.647 173.995 174.700 -0.097 0.000 1.057 175 T CA 0.506 62.514 62.100 -0.154 0.000 1.047 175 T CB 0.756 69.505 68.868 -0.199 0.000 0.991 175 T HN 1.158 nan 8.240 nan 0.000 0.540 176 L N 1.708 122.879 121.223 -0.087 0.000 2.765 176 L HA 0.623 4.963 4.340 -0.000 0.000 0.254 176 L C -0.558 176.283 176.870 -0.049 0.000 0.939 176 L CA -0.207 54.601 54.840 -0.054 0.000 0.949 176 L CB 0.639 42.681 42.059 -0.029 0.000 1.521 176 L HN 0.847 nan 8.230 nan 0.000 0.434 177 A N 4.801 127.598 122.820 -0.039 0.000 2.327 177 A HA 0.674 4.994 4.320 -0.000 0.000 0.255 177 A C -1.982 175.599 177.584 -0.006 0.000 1.099 177 A CA -0.457 51.562 52.037 -0.030 0.000 0.801 177 A CB -0.426 18.557 19.000 -0.028 0.000 1.062 177 A HN 0.745 nan 8.150 nan 0.000 0.496 178 P HA -0.123 nan 4.420 nan 0.000 0.215 178 P C 0.606 177.931 177.300 0.041 0.000 1.157 178 P CA 1.615 64.735 63.100 0.034 0.000 0.868 178 P CB 0.080 31.803 31.700 0.038 0.000 0.788 179 E N -0.840 119.377 120.200 0.029 0.000 2.427 179 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 179 E C 2.094 178.714 176.600 0.033 0.000 1.028 179 E CA 0.889 57.309 56.400 0.033 0.000 0.864 179 E CB -1.420 28.292 29.700 0.020 0.000 0.813 179 E HN 0.210 nan 8.360 nan 0.000 0.514 180 G N 0.860 109.673 108.800 0.020 0.000 2.535 180 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 180 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 180 G C 0.476 175.396 174.900 0.033 0.000 1.122 180 G CA -0.181 44.929 45.100 0.017 0.000 0.769 180 G HN 0.201 nan 8.290 nan 0.000 0.549 181 L N 1.867 123.115 121.223 0.041 0.000 2.700 181 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 181 L C -0.127 176.785 176.870 0.071 0.000 1.176 181 L CA -0.066 54.800 54.840 0.044 0.000 0.961 181 L CB -0.223 41.867 42.059 0.052 0.000 1.249 181 L HN 0.454 nan 8.230 nan 0.000 0.487 182 N N 0.881 119.625 118.700 0.074 0.000 2.264 182 N HA 0.291 5.031 4.740 -0.000 0.000 0.288 182 N C 0.399 175.979 175.510 0.116 0.000 1.094 182 N CA -0.866 52.250 53.050 0.111 0.000 0.817 182 N CB 1.564 40.120 38.487 0.116 0.000 1.604 182 N HN 0.123 nan 8.380 nan 0.000 0.473 183 V N -0.705 119.287 119.914 0.132 0.000 2.469 183 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 183 V C 1.773 177.940 176.094 0.122 0.000 1.064 183 V CA 1.368 63.735 62.300 0.111 0.000 1.066 183 V CB -1.282 30.610 31.823 0.114 0.000 0.667 183 V HN 0.746 nan 8.190 nan 0.000 0.461 184 Y N 2.683 123.004 120.300 0.036 0.000 2.036 184 Y HA -0.231 4.319 4.550 -0.000 0.000 0.273 184 Y C 2.287 178.197 175.900 0.017 0.000 1.135 184 Y CA 2.554 60.666 58.100 0.021 0.000 1.106 184 Y CB -0.712 37.747 38.460 -0.002 0.000 0.976 184 Y HN 0.337 nan 8.280 nan 0.000 0.483 185 D N 0.043 120.505 120.400 0.103 0.000 2.182 185 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 185 D C 2.242 178.516 176.300 -0.044 0.000 0.986 185 D CA 1.422 55.421 54.000 -0.001 0.000 0.847 185 D CB -0.248 40.593 40.800 0.068 0.000 0.942 185 D HN 0.315 nan 8.370 nan 0.000 0.467 186 I N 0.490 121.051 120.570 -0.014 0.000 2.076 186 I HA -0.207 3.963 4.170 -0.000 0.000 0.237 186 I C 2.439 178.533 176.117 -0.038 0.000 1.059 186 I CA 0.892 62.181 61.300 -0.018 0.000 1.317 186 I CB -1.221 36.778 38.000 -0.003 0.000 1.037 186 I HN -0.027 nan 8.210 nan 0.000 0.398 187 V N 0.840 120.724 119.914 -0.051 0.000 2.490 187 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 187 V C 2.717 178.743 176.094 -0.112 0.000 1.061 187 V CA 1.635 63.900 62.300 -0.058 0.000 1.064 187 V CB -0.956 30.843 31.823 -0.041 0.000 0.670 187 V HN 0.384 nan 8.190 nan 0.000 0.461 188 R N 0.677 121.049 120.500 -0.213 0.000 2.091 188 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 188 R C 1.306 177.543 176.300 -0.106 0.000 1.136 188 R CA 1.684 57.633 56.100 -0.252 0.000 0.959 188 R CB -0.209 29.874 30.300 -0.362 0.000 0.856 188 R HN 0.716 nan 8.270 nan 0.000 0.437 189 T N -2.750 111.768 114.554 -0.058 0.000 2.927 189 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 189 T C 0.657 175.367 174.700 0.017 0.000 0.998 189 T CA -0.853 61.246 62.100 -0.002 0.000 1.019 189 T CB 1.869 70.749 68.868 0.021 0.000 1.061 189 T HN 0.161 nan 8.240 nan 0.000 0.518 190 E N 0.276 120.503 120.200 0.045 0.000 2.086 190 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 190 E C 0.841 177.475 176.600 0.055 0.000 0.975 190 E CA 0.495 56.922 56.400 0.046 0.000 0.813 190 E CB 0.256 29.988 29.700 0.053 0.000 0.768 190 E HN 0.441 nan 8.360 nan 0.000 0.457 191 R N 0.771 121.321 120.500 0.083 0.000 2.664 191 R HA 0.498 4.838 4.340 -0.000 0.000 0.286 191 R C -1.081 175.271 176.300 0.087 0.000 0.967 191 R CA -0.507 55.647 56.100 0.090 0.000 0.933 191 R CB 1.590 31.968 30.300 0.130 0.000 1.146 191 R HN 0.018 nan 8.270 nan 0.000 0.468 192 L N 3.446 124.713 121.223 0.073 0.000 2.349 192 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 192 L C -1.535 175.388 176.870 0.088 0.000 0.996 192 L CA -0.806 54.073 54.840 0.066 0.000 0.825 192 L CB 1.778 43.855 42.059 0.030 0.000 1.243 192 L HN 0.351 nan 8.230 nan 0.000 0.412 193 V N 6.442 126.428 119.914 0.119 0.000 2.525 193 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 193 V C -0.281 175.914 176.094 0.168 0.000 1.034 193 V CA -0.393 62.002 62.300 0.160 0.000 0.863 193 V CB 1.823 33.793 31.823 0.245 0.000 0.999 193 V HN 0.859 nan 8.190 nan 0.000 0.423 194 M N 2.056 121.752 119.600 0.160 0.000 2.378 194 M HA 0.701 5.181 4.480 -0.000 0.000 0.289 194 M C -0.881 175.545 176.300 0.209 0.000 1.136 194 M CA -0.735 54.672 55.300 0.177 0.000 0.917 194 M CB 1.924 34.615 32.600 0.151 0.000 1.669 194 M HN 0.531 nan 8.290 nan 0.000 0.461 195 D N 2.187 122.734 120.400 0.245 0.000 2.449 195 D HA 0.092 4.732 4.640 -0.000 0.000 0.236 195 D C 0.555 176.996 176.300 0.235 0.000 1.149 195 D CA 0.102 54.259 54.000 0.262 0.000 0.878 195 D CB 0.904 41.859 40.800 0.259 0.000 1.198 195 D HN 0.787 nan 8.370 nan 0.000 0.446 196 L N 1.950 123.292 121.223 0.199 0.000 2.079 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 196 L C 2.082 179.113 176.870 0.268 0.000 1.081 196 L CA 1.301 56.271 54.840 0.216 0.000 0.752 196 L CB -0.525 41.612 42.059 0.130 0.000 0.896 196 L HN 0.621 nan 8.230 nan 0.000 0.433 197 D N 0.484 121.003 120.400 0.199 0.000 2.178 197 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 197 D C 2.042 178.443 176.300 0.168 0.000 0.974 197 D CA 1.329 55.426 54.000 0.162 0.000 0.841 197 D CB 0.396 41.264 40.800 0.114 0.000 0.953 197 D HN 0.318 nan 8.370 nan 0.000 0.478 198 A N -0.556 122.378 122.820 0.189 0.000 2.016 198 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 198 A C 1.971 179.710 177.584 0.258 0.000 1.162 198 A CA 0.449 52.592 52.037 0.176 0.000 0.662 198 A CB -1.056 18.030 19.000 0.143 0.000 0.812 198 A HN 0.427 nan 8.150 nan 0.000 0.450 199 W N 0.968 122.352 121.300 0.140 0.000 2.467 199 W HA -0.044 4.615 4.660 -0.000 0.000 0.275 199 W C 1.971 178.619 176.519 0.214 0.000 1.239 199 W CA 1.372 58.845 57.345 0.214 0.000 1.266 199 W CB 0.166 29.727 29.460 0.168 0.000 1.112 199 W HN 0.530 nan 8.180 nan 0.000 0.576 200 E N -0.395 119.971 120.200 0.276 0.000 2.072 200 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 200 E C 2.082 178.676 176.600 -0.010 0.000 0.985 200 E CA 1.585 58.052 56.400 0.111 0.000 0.801 200 E CB -0.439 29.345 29.700 0.139 0.000 0.750 200 E HN 0.122 nan 8.360 nan 0.000 0.452 201 V N 0.512 120.450 119.914 0.040 0.000 2.548 201 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 201 V C 1.926 178.013 176.094 -0.012 0.000 1.055 201 V CA 1.639 63.945 62.300 0.010 0.000 1.065 201 V CB -0.578 31.269 31.823 0.041 0.000 0.681 201 V HN 0.466 nan 8.190 nan 0.000 0.462 202 F N 0.846 120.706 119.950 -0.151 0.000 2.171 202 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 202 F C 2.305 177.910 175.800 -0.324 0.000 1.090 202 F CA 1.864 59.731 58.000 -0.222 0.000 1.293 202 F CB -0.386 38.452 39.000 -0.270 0.000 1.013 202 F HN 0.179 nan 8.300 nan 0.000 0.486 203 Q N 0.567 119.973 119.800 -0.657 0.000 2.167 203 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 203 Q C 2.091 177.826 176.000 -0.441 0.000 0.970 203 Q CA 1.203 56.568 55.803 -0.730 0.000 0.855 203 Q CB -0.967 27.425 28.738 -0.577 0.000 0.911 203 Q HN 0.512 nan 8.270 nan 0.000 0.438 204 N N 1.401 119.934 118.700 -0.278 0.000 2.084 204 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 204 N C 1.641 177.039 175.510 -0.187 0.000 1.030 204 N CA 1.172 54.116 53.050 -0.178 0.000 0.849 204 N CB 0.072 38.499 38.487 -0.101 0.000 1.012 204 N HN 0.191 nan 8.380 nan 0.000 0.423 205 R N -0.021 120.358 120.500 -0.202 0.000 2.081 205 R HA 0.077 4.417 4.340 -0.000 0.000 0.235 205 R C 0.531 176.686 176.300 -0.241 0.000 1.131 205 R CA 1.242 57.238 56.100 -0.173 0.000 0.960 205 R CB -0.137 30.093 30.300 -0.116 0.000 0.856 205 R HN 0.414 nan 8.270 nan 0.000 0.436 206 I N -4.019 116.299 120.570 -0.421 0.000 2.710 206 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 206 I C -0.631 175.094 176.117 -0.653 0.000 1.318 206 I CA -1.050 59.980 61.300 -0.450 0.000 1.045 206 I CB 2.577 40.342 38.000 -0.392 0.000 1.307 206 I HN 0.099 nan 8.210 nan 0.000 0.424 207 G N 0.000 108.543 108.800 -0.428 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 44.857 45.100 -0.404 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925