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 1q86_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 1.041 121.218 120.200 -0.039 0.000 2.301 2 E HA 0.559 4.909 4.350 -0.000 0.000 0.275 2 E C -0.473 176.096 176.600 -0.052 0.000 1.030 2 E CA -0.351 56.019 56.400 -0.051 0.000 0.852 2 E CB 1.661 31.313 29.700 -0.080 0.000 1.060 2 E HN 0.580 nan 8.360 nan 0.000 0.401 3 A N 3.993 126.792 122.820 -0.034 0.000 2.567 3 A HA -0.086 4.234 4.320 -0.000 0.000 0.240 3 A C 1.048 178.606 177.584 -0.042 0.000 1.053 3 A CA 0.261 52.282 52.037 -0.026 0.000 0.755 3 A CB 0.087 19.077 19.000 -0.017 0.000 0.978 3 A HN 0.833 nan 8.150 nan 0.000 0.507 4 L N 2.551 123.753 121.223 -0.035 0.000 2.201 4 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 4 L C 1.912 178.766 176.870 -0.027 0.000 1.105 4 L CA 1.298 56.113 54.840 -0.043 0.000 0.775 4 L CB -0.317 41.729 42.059 -0.021 0.000 0.913 4 L HN 1.239 nan 8.230 nan 0.000 0.440 5 G N -0.124 108.667 108.800 -0.015 0.000 2.149 5 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.235 5 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.235 5 G C 0.038 174.939 174.900 0.002 0.000 1.018 5 G CA 0.151 45.246 45.100 -0.008 0.000 0.728 5 G HN 0.754 nan 8.290 nan 0.000 0.508 6 A N -0.867 121.957 122.820 0.006 0.000 2.586 6 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 6 A C -1.020 176.575 177.584 0.018 0.000 1.040 6 A CA -0.352 51.694 52.037 0.016 0.000 0.701 6 A CB 0.871 19.887 19.000 0.026 0.000 1.277 6 A HN 0.176 nan 8.150 nan 0.000 0.413 7 D N 1.116 121.528 120.400 0.020 0.000 2.264 7 D HA 0.481 5.121 4.640 -0.000 0.000 0.250 7 D C -0.483 175.834 176.300 0.027 0.000 1.113 7 D CA 0.360 54.373 54.000 0.021 0.000 0.871 7 D CB 1.831 42.642 40.800 0.018 0.000 1.167 7 D HN 0.282 nan 8.370 nan 0.000 0.447 8 V N 2.059 121.989 119.914 0.026 0.000 2.628 8 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 8 V C 0.423 176.529 176.094 0.021 0.000 1.045 8 V CA -0.660 61.657 62.300 0.027 0.000 0.905 8 V CB 2.115 33.953 31.823 0.025 0.000 0.997 8 V HN 0.468 nan 8.190 nan 0.000 0.436 9 T N 3.728 118.295 114.554 0.021 0.000 3.042 9 T HA 0.279 4.629 4.350 -0.000 0.000 0.356 9 T C -0.102 174.603 174.700 0.007 0.000 1.233 9 T CA -0.346 61.763 62.100 0.014 0.000 1.038 9 T CB 0.341 69.219 68.868 0.018 0.000 1.089 9 T HN 0.716 nan 8.240 nan 0.000 0.531 10 Q N 1.271 121.065 119.800 -0.009 0.000 2.485 10 Q HA 0.171 4.511 4.340 -0.000 0.000 0.348 10 Q C 1.337 177.329 176.000 -0.013 0.000 1.097 10 Q CA 0.666 56.453 55.803 -0.027 0.000 1.079 10 Q CB 0.197 28.895 28.738 -0.067 0.000 1.108 10 Q HN 0.778 nan 8.270 nan 0.000 0.400 11 G N 2.500 111.295 108.800 -0.009 0.000 3.324 11 G HA2 0.331 4.291 3.960 -0.000 0.000 0.251 11 G HA3 0.331 4.291 3.960 -0.000 0.000 0.251 11 G C -0.216 174.681 174.900 -0.004 0.000 1.072 11 G CA -0.169 44.932 45.100 0.002 0.000 0.787 11 G HN 0.380 nan 8.290 nan 0.000 0.537 12 L N -0.126 121.085 121.223 -0.019 0.000 2.301 12 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 12 L C -0.519 176.337 176.870 -0.022 0.000 1.016 12 L CA -0.943 53.885 54.840 -0.019 0.000 0.821 12 L CB 2.356 44.397 42.059 -0.030 0.000 1.346 12 L HN -0.011 nan 8.230 nan 0.000 0.429 13 E N 0.227 120.423 120.200 -0.008 0.000 2.416 13 E HA 0.274 4.624 4.350 -0.000 0.000 0.273 13 E C -1.381 175.213 176.600 -0.010 0.000 0.935 13 E CA -1.075 55.329 56.400 0.005 0.000 0.784 13 E CB 3.024 32.759 29.700 0.059 0.000 1.301 13 E HN 0.339 nan 8.360 nan 0.000 0.454 14 K N 0.172 120.566 120.400 -0.011 0.000 2.484 14 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 14 K C 0.678 177.254 176.600 -0.039 0.000 1.013 14 K CA 1.462 57.736 56.287 -0.022 0.000 1.029 14 K CB -0.023 32.466 32.500 -0.018 0.000 0.902 14 K HN 0.755 nan 8.250 nan 0.000 0.481 15 G N 2.203 110.984 108.800 -0.032 0.000 2.195 15 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 15 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 15 G C -0.112 174.775 174.900 -0.023 0.000 0.984 15 G CA 0.188 45.269 45.100 -0.033 0.000 0.633 15 G HN 0.627 nan 8.290 nan 0.000 0.525 16 S N 0.651 116.340 115.700 -0.017 0.000 2.564 16 S HA 0.563 5.033 4.470 -0.000 0.000 0.278 16 S C 0.519 175.111 174.600 -0.014 0.000 1.333 16 S CA -0.138 58.056 58.200 -0.011 0.000 1.048 16 S CB 0.988 64.183 63.200 -0.009 0.000 0.900 16 S HN 0.403 nan 8.310 nan 0.000 0.505 17 L N 4.868 126.084 121.223 -0.010 0.000 2.262 17 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 17 L C 0.151 177.014 176.870 -0.012 0.000 1.035 17 L CA -0.360 54.473 54.840 -0.012 0.000 0.820 17 L CB 0.131 42.185 42.059 -0.009 0.000 1.204 17 L HN 0.628 nan 8.230 nan 0.000 0.424 18 I N -0.917 119.642 120.570 -0.017 0.000 3.264 18 I HA 0.641 4.811 4.170 -0.000 0.000 0.309 18 I C -0.112 175.993 176.117 -0.021 0.000 1.099 18 I CA -0.719 60.569 61.300 -0.020 0.000 0.989 18 I CB 2.165 40.147 38.000 -0.029 0.000 1.250 18 I HN 0.220 nan 8.210 nan 0.000 0.478 19 T N 1.160 115.700 114.554 -0.023 0.000 2.882 19 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 19 T C -0.537 174.145 174.700 -0.030 0.000 0.992 19 T CA -0.261 61.826 62.100 -0.022 0.000 1.076 19 T CB 1.027 69.885 68.868 -0.017 0.000 0.961 19 T HN 0.652 nan 8.240 nan 0.000 0.490 20 C N 4.144 123.428 119.300 -0.026 0.000 2.135 20 C HA 0.604 5.064 4.460 -0.000 0.000 0.345 20 C C 1.238 176.211 174.990 -0.027 0.000 1.067 20 C CA -0.923 58.077 59.018 -0.030 0.000 1.517 20 C CB -2.339 25.385 27.740 -0.026 0.000 1.923 20 C HN 0.954 nan 8.230 nan 0.000 0.466 21 A N 5.232 128.032 122.820 -0.033 0.000 3.048 21 A HA 0.458 4.778 4.320 -0.000 0.000 0.264 21 A C 0.156 177.726 177.584 -0.024 0.000 1.796 21 A CA 0.258 52.279 52.037 -0.027 0.000 1.445 21 A CB -0.586 18.393 19.000 -0.034 0.000 1.074 21 A HN 1.002 nan 8.150 nan 0.000 0.621 22 D N -1.365 119.023 120.400 -0.020 0.000 2.792 22 D HA 0.067 4.707 4.640 -0.000 0.000 0.335 22 D C -0.417 175.874 176.300 -0.014 0.000 1.353 22 D CA -0.353 53.637 54.000 -0.017 0.000 0.839 22 D CB -0.017 40.769 40.800 -0.023 0.000 1.396 22 D HN 0.033 nan 8.370 nan 0.000 0.479 23 N N -0.931 117.761 118.700 -0.013 0.000 2.328 23 N HA 0.038 4.778 4.740 -0.000 0.000 0.247 23 N C 0.688 176.191 175.510 -0.012 0.000 1.165 23 N CA 0.237 53.281 53.050 -0.010 0.000 0.873 23 N CB 0.050 38.533 38.487 -0.007 0.000 1.125 23 N HN 0.529 nan 8.380 nan 0.000 0.513 24 T N -3.778 110.766 114.554 -0.015 0.000 2.962 24 T HA 0.147 4.497 4.350 -0.000 0.000 0.270 24 T C 1.531 176.223 174.700 -0.014 0.000 1.088 24 T CA 1.342 63.432 62.100 -0.016 0.000 1.127 24 T CB -0.273 68.583 68.868 -0.021 0.000 0.883 24 T HN 0.427 nan 8.240 nan 0.000 0.493 25 G N 0.752 109.544 108.800 -0.013 0.000 2.211 25 G HA2 0.079 4.039 3.960 -0.000 0.000 0.201 25 G HA3 0.079 4.039 3.960 -0.000 0.000 0.201 25 G C 0.194 175.087 174.900 -0.012 0.000 0.997 25 G CA -0.211 44.883 45.100 -0.011 0.000 0.652 25 G HN 1.140 nan 8.290 nan 0.000 0.500 26 A N 0.397 123.208 122.820 -0.015 0.000 2.289 26 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 26 A C 1.141 178.715 177.584 -0.015 0.000 1.208 26 A CA 0.347 52.375 52.037 -0.016 0.000 0.845 26 A CB 0.467 19.455 19.000 -0.020 0.000 1.125 26 A HN 0.390 nan 8.150 nan 0.000 0.517 27 R N 1.347 121.839 120.500 -0.013 0.000 2.056 27 R HA 0.130 4.470 4.340 -0.000 0.000 0.215 27 R C 0.443 176.735 176.300 -0.014 0.000 1.205 27 R CA 0.572 56.665 56.100 -0.012 0.000 1.020 27 R CB 0.099 30.393 30.300 -0.009 0.000 0.911 27 R HN 0.831 nan 8.270 nan 0.000 0.451 28 E N 1.429 121.621 120.200 -0.013 0.000 2.166 28 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 28 E C -1.127 175.463 176.600 -0.017 0.000 0.941 28 E CA -0.322 56.069 56.400 -0.014 0.000 0.784 28 E CB 1.063 30.757 29.700 -0.011 0.000 1.115 28 E HN 0.049 nan 8.360 nan 0.000 0.399 29 L N 3.872 125.083 121.223 -0.020 0.000 2.334 29 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 29 L C -0.178 176.679 176.870 -0.021 0.000 1.013 29 L CA -0.945 53.882 54.840 -0.023 0.000 0.816 29 L CB 1.751 43.792 42.059 -0.029 0.000 1.278 29 L HN 0.481 nan 8.230 nan 0.000 0.431 30 K N 2.192 122.580 120.400 -0.020 0.000 2.450 30 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 30 K C -1.066 175.522 176.600 -0.020 0.000 0.953 30 K CA -0.587 55.688 56.287 -0.019 0.000 0.844 30 K CB 1.769 34.259 32.500 -0.017 0.000 1.103 30 K HN 0.362 nan 8.250 nan 0.000 0.429 31 V N 6.281 126.182 119.914 -0.021 0.000 2.673 31 V HA -0.020 4.100 4.120 -0.000 0.000 0.303 31 V C 1.303 177.388 176.094 -0.016 0.000 1.046 31 V CA 0.639 62.927 62.300 -0.020 0.000 1.126 31 V CB 0.739 32.548 31.823 -0.023 0.000 0.934 31 V HN 0.856 nan 8.190 nan 0.000 0.487 32 I N 1.457 122.021 120.570 -0.009 0.000 4.197 32 I HA 0.165 4.335 4.170 -0.000 0.000 0.307 32 I C 0.667 176.789 176.117 0.009 0.000 1.236 32 I CA 0.535 61.833 61.300 -0.003 0.000 1.321 32 I CB 0.945 38.944 38.000 -0.003 0.000 1.309 32 I HN 0.670 nan 8.210 nan 0.000 0.450 33 S N -0.527 115.184 115.700 0.018 0.000 2.615 33 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 33 S C -1.021 173.607 174.600 0.046 0.000 1.161 33 S CA -0.499 57.725 58.200 0.041 0.000 0.817 33 S CB 2.948 66.176 63.200 0.047 0.000 1.131 33 S HN -0.203 nan 8.310 nan 0.000 0.467 34 V N 2.067 122.029 119.914 0.079 0.000 2.444 34 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 34 V C -0.321 175.861 176.094 0.146 0.000 1.022 34 V CA -0.647 61.703 62.300 0.083 0.000 0.850 34 V CB 1.121 32.943 31.823 -0.001 0.000 0.992 34 V HN 0.962 nan 8.190 nan 0.000 0.426 35 H N 3.791 122.897 119.070 0.061 0.000 3.094 35 H HA 0.319 4.875 4.556 0.000 0.000 0.320 35 H C 1.348 176.739 175.328 0.104 0.000 1.000 35 H CA 1.911 58.000 56.048 0.068 0.000 1.413 35 H CB 0.660 30.450 29.762 0.047 0.000 1.405 35 H HN 1.084 nan 8.280 nan 0.000 0.586 36 G N 3.458 112.034 108.800 -0.373 0.000 2.233 36 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.270 36 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.270 36 G C -0.318 174.605 174.900 0.039 0.000 1.011 36 G CA 0.733 45.734 45.100 -0.164 0.000 0.762 36 G HN 0.759 nan 8.290 nan 0.000 0.511 37 Y N 1.444 121.711 120.300 -0.056 0.000 2.341 37 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 37 Y C 0.197 176.084 175.900 -0.020 0.000 1.014 37 Y CA -0.996 57.094 58.100 -0.017 0.000 1.111 37 Y CB 1.881 40.345 38.460 0.007 0.000 1.194 37 Y HN 0.576 nan 8.280 nan 0.000 0.462 38 S N 3.832 119.052 115.700 -0.799 0.000 2.557 38 S HA 0.805 5.275 4.470 -0.000 0.000 0.291 38 S C -0.075 173.937 174.600 -0.980 0.000 1.116 38 S CA -0.250 57.571 58.200 -0.631 0.000 0.992 38 S CB 1.439 64.457 63.200 -0.304 0.000 1.028 38 S HN 1.021 nan 8.310 nan 0.000 0.484 39 G N 0.991 109.389 108.800 -0.670 0.000 3.137 39 G HA2 0.655 4.615 3.960 -0.000 0.000 0.163 39 G HA3 0.655 4.615 3.960 -0.000 0.000 0.163 39 G C -0.335 174.477 174.900 -0.147 0.000 1.602 39 G CA -0.230 44.653 45.100 -0.362 0.000 1.067 39 G HN 1.015 nan 8.290 nan 0.000 0.568 40 T N -1.126 113.406 114.554 -0.037 0.000 2.885 40 T HA 0.374 4.724 4.350 -0.000 0.000 0.322 40 T C -0.837 173.868 174.700 0.009 0.000 1.387 40 T CA -0.649 61.440 62.100 -0.019 0.000 1.041 40 T CB 1.411 70.274 68.868 -0.007 0.000 1.287 40 T HN 0.555 nan 8.240 nan 0.000 0.491 41 K N 2.801 123.204 120.400 0.004 0.000 2.548 41 K HA -0.130 4.190 4.320 -0.000 0.000 0.277 41 K C 0.628 177.245 176.600 0.028 0.000 1.001 41 K CA 1.085 57.382 56.287 0.015 0.000 1.102 41 K CB 0.032 32.537 32.500 0.008 0.000 0.848 41 K HN 0.709 nan 8.250 nan 0.000 0.487 42 N N 0.618 119.347 118.700 0.047 0.000 2.946 42 N HA -0.257 4.483 4.740 -0.000 0.000 0.228 42 N C -0.194 175.370 175.510 0.091 0.000 0.873 42 N CA 1.422 54.511 53.050 0.066 0.000 1.029 42 N CB -0.844 37.662 38.487 0.032 0.000 1.047 42 N HN 0.732 nan 8.380 nan 0.000 0.612 43 R N 1.795 122.344 120.500 0.081 0.000 2.347 43 R HA 0.114 4.454 4.340 -0.000 0.000 0.304 43 R C -0.367 176.068 176.300 0.225 0.000 1.072 43 R CA -0.075 56.080 56.100 0.093 0.000 0.980 43 R CB 0.196 30.549 30.300 0.089 0.000 0.986 43 R HN 0.255 nan 8.270 nan 0.000 0.448 44 H N 5.757 124.866 119.070 0.065 0.000 2.899 44 H HA 0.081 4.637 4.556 -0.000 0.000 0.303 44 H C -1.706 173.677 175.328 0.091 0.000 1.042 44 H CA -1.858 54.227 56.048 0.062 0.000 1.479 44 H CB 0.539 30.320 29.762 0.032 0.000 1.493 44 H HN 0.483 nan 8.280 nan 0.000 0.534 45 P HA -0.074 nan 4.420 nan 0.000 0.260 45 P C -0.673 176.604 177.300 -0.039 0.000 1.185 45 P CA 0.326 63.567 63.100 0.235 0.000 0.763 45 P CB 0.544 32.393 31.700 0.249 0.000 0.776 46 K N 2.406 122.618 120.400 -0.314 0.000 2.123 46 K HA 0.830 5.150 4.320 -0.000 0.000 0.259 46 K C -0.774 175.610 176.600 -0.360 0.000 0.960 46 K CA -1.114 55.007 56.287 -0.276 0.000 0.872 46 K CB 1.889 34.273 32.500 -0.193 0.000 1.079 46 K HN 0.373 nan 8.250 nan 0.000 0.440 47 A N 1.299 124.010 122.820 -0.183 0.000 2.498 47 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 47 A C -0.701 176.836 177.584 -0.079 0.000 1.075 47 A CA -0.374 51.581 52.037 -0.136 0.000 0.714 47 A CB 2.014 20.960 19.000 -0.091 0.000 1.299 47 A HN 0.931 nan 8.150 nan 0.000 0.407 48 G N -0.589 108.179 108.800 -0.053 0.000 2.682 48 G HA2 0.526 4.486 3.960 -0.000 0.000 0.303 48 G HA3 0.526 4.486 3.960 -0.000 0.000 0.303 48 G C -0.999 173.893 174.900 -0.013 0.000 1.341 48 G CA -0.895 44.187 45.100 -0.029 0.000 0.784 48 G HN 0.830 nan 8.290 nan 0.000 0.497 49 L N 0.907 122.123 121.223 -0.011 0.000 2.615 49 L HA 0.249 4.589 4.340 -0.000 0.000 0.284 49 L C 1.689 178.580 176.870 0.035 0.000 1.237 49 L CA 1.993 56.828 54.840 -0.009 0.000 0.905 49 L CB 0.445 42.499 42.059 -0.007 0.000 1.149 49 L HN 1.575 nan 8.230 nan 0.000 0.499 50 G N 2.224 111.073 108.800 0.082 0.000 2.179 50 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 50 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 50 G C 0.003 175.045 174.900 0.237 0.000 0.977 50 G CA -0.039 45.161 45.100 0.168 0.000 0.641 50 G HN 0.638 nan 8.290 nan 0.000 0.533 51 D N 0.284 120.771 120.400 0.145 0.000 2.175 51 D HA 0.427 5.067 4.640 -0.000 0.000 0.248 51 D C 0.276 176.623 176.300 0.078 0.000 1.047 51 D CA -0.235 53.840 54.000 0.126 0.000 0.883 51 D CB 1.484 42.314 40.800 0.050 0.000 1.180 51 D HN 0.312 nan 8.370 nan 0.000 0.438 52 K N 3.147 123.591 120.400 0.074 0.000 2.262 52 K HA 0.349 4.669 4.320 -0.000 0.000 0.282 52 K C -0.093 176.512 176.600 0.009 0.000 1.066 52 K CA -0.444 55.799 56.287 -0.072 0.000 0.901 52 K CB 0.265 32.658 32.500 -0.179 0.000 1.089 52 K HN 0.493 nan 8.250 nan 0.000 0.476 53 I N 0.051 120.603 120.570 -0.031 0.000 2.863 53 I HA 0.477 4.647 4.170 -0.000 0.000 0.311 53 I C -0.523 175.589 176.117 -0.009 0.000 1.026 53 I CA -0.819 60.482 61.300 0.001 0.000 1.077 53 I CB 2.206 40.195 38.000 -0.019 0.000 1.262 53 I HN 0.288 nan 8.210 nan 0.000 0.461 54 T N 3.316 117.877 114.554 0.011 0.000 2.837 54 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 54 T C -0.237 174.457 174.700 -0.009 0.000 0.984 54 T CA -0.338 61.764 62.100 0.004 0.000 1.049 54 T CB 1.624 70.504 68.868 0.022 0.000 0.947 54 T HN 0.467 nan 8.240 nan 0.000 0.472 55 V N 1.859 121.762 119.914 -0.018 0.000 3.159 55 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 55 V C -0.393 175.690 176.094 -0.019 0.000 1.190 55 V CA -1.148 61.139 62.300 -0.021 0.000 1.037 55 V CB 2.392 34.197 31.823 -0.030 0.000 1.060 55 V HN 0.977 nan 8.190 nan 0.000 0.437 56 S N 0.464 116.153 115.700 -0.018 0.000 2.536 56 S HA 0.777 5.247 4.470 -0.000 0.000 0.298 56 S C -0.920 173.670 174.600 -0.017 0.000 1.083 56 S CA -0.716 57.474 58.200 -0.016 0.000 0.995 56 S CB 1.837 65.029 63.200 -0.013 0.000 1.058 56 S HN 0.586 nan 8.310 nan 0.000 0.488 57 V N 3.734 123.639 119.914 -0.016 0.000 2.408 57 V HA 0.226 4.346 4.120 -0.000 0.000 0.267 57 V C 1.122 177.208 176.094 -0.013 0.000 1.047 57 V CA -0.109 62.182 62.300 -0.016 0.000 0.937 57 V CB 0.364 32.178 31.823 -0.016 0.000 0.999 57 V HN 1.146 nan 8.190 nan 0.000 0.472 58 T N 4.050 118.596 114.554 -0.013 0.000 2.852 58 T HA 0.081 4.431 4.350 -0.000 0.000 0.256 58 T C 0.657 175.351 174.700 -0.010 0.000 1.038 58 T CA 0.941 63.034 62.100 -0.011 0.000 1.141 58 T CB 0.106 68.967 68.868 -0.011 0.000 0.869 58 T HN 0.543 nan 8.240 nan 0.000 0.439 59 K N 0.034 120.428 120.400 -0.010 0.000 2.385 59 K HA 0.634 4.954 4.320 -0.000 0.000 0.248 59 K C -0.140 176.455 176.600 -0.009 0.000 0.955 59 K CA -0.736 55.546 56.287 -0.009 0.000 0.816 59 K CB 2.490 34.986 32.500 -0.008 0.000 1.250 59 K HN 0.337 nan 8.250 nan 0.000 0.434 60 G N 0.007 108.802 108.800 -0.008 0.000 2.302 60 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.276 60 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.276 60 G C -0.931 173.964 174.900 -0.008 0.000 1.316 60 G CA -0.705 44.390 45.100 -0.008 0.000 0.988 60 G HN 0.637 nan 8.290 nan 0.000 0.479 61 T N 0.022 114.571 114.554 -0.008 0.000 2.902 61 T HA 0.448 4.798 4.350 -0.000 0.000 0.301 61 T C -0.954 173.742 174.700 -0.007 0.000 1.012 61 T CA -0.022 62.073 62.100 -0.007 0.000 1.151 61 T CB 1.335 70.198 68.868 -0.007 0.000 0.946 61 T HN 0.286 nan 8.240 nan 0.000 0.542 62 P HA -0.227 nan 4.420 nan 0.000 0.220 62 P C 1.556 178.852 177.300 -0.006 0.000 1.155 62 P CA 1.368 64.465 63.100 -0.006 0.000 0.880 62 P CB 0.092 31.789 31.700 -0.005 0.000 0.790 63 E N -1.848 118.348 120.200 -0.007 0.000 2.208 63 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 63 E C 1.809 178.404 176.600 -0.008 0.000 0.988 63 E CA 0.963 57.359 56.400 -0.007 0.000 0.828 63 E CB -0.390 29.306 29.700 -0.007 0.000 0.763 63 E HN 0.304 nan 8.360 nan 0.000 0.478 64 M N 0.162 119.756 119.600 -0.009 0.000 2.435 64 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 64 M C 0.954 177.247 176.300 -0.011 0.000 1.104 64 M CA 0.331 55.624 55.300 -0.011 0.000 1.140 64 M CB -0.254 32.339 32.600 -0.012 0.000 1.372 64 M HN -0.126 nan 8.290 nan 0.000 0.456 65 R N 0.889 121.383 120.500 -0.010 0.000 2.640 65 R HA 0.005 4.345 4.340 -0.000 0.000 0.270 65 R C 0.548 176.842 176.300 -0.009 0.000 1.024 65 R CA 0.390 56.484 56.100 -0.009 0.000 1.085 65 R CB 0.377 30.672 30.300 -0.008 0.000 0.963 65 R HN 0.280 nan 8.270 nan 0.000 0.426 66 R N -0.092 120.402 120.500 -0.010 0.000 3.922 66 R HA -0.239 4.101 4.340 -0.000 0.000 0.447 66 R C -0.428 175.867 176.300 -0.010 0.000 1.035 66 R CA 1.203 57.297 56.100 -0.009 0.000 1.289 66 R CB -1.065 29.231 30.300 -0.008 0.000 1.906 66 R HN 0.700 nan 8.270 nan 0.000 0.540 67 Q N 0.852 120.646 119.800 -0.011 0.000 2.293 67 Q HA 0.352 4.692 4.340 -0.000 0.000 0.251 67 Q C -0.245 175.747 176.000 -0.013 0.000 0.930 67 Q CA -0.122 55.674 55.803 -0.011 0.000 0.893 67 Q CB 1.728 30.458 28.738 -0.013 0.000 1.215 67 Q HN -0.074 nan 8.270 nan 0.000 0.425 68 V N 5.220 125.127 119.914 -0.012 0.000 2.304 68 V HA 0.305 4.425 4.120 -0.000 0.000 0.269 68 V C -0.102 175.984 176.094 -0.014 0.000 1.036 68 V CA -0.105 62.188 62.300 -0.012 0.000 0.840 68 V CB 0.101 31.919 31.823 -0.007 0.000 1.036 68 V HN 0.562 nan 8.190 nan 0.000 0.466 69 L N 3.238 124.449 121.223 -0.020 0.000 2.260 69 L HA 0.701 5.041 4.340 -0.000 0.000 0.265 69 L C -0.053 176.797 176.870 -0.033 0.000 1.015 69 L CA -0.854 53.969 54.840 -0.027 0.000 0.826 69 L CB 1.941 43.981 42.059 -0.032 0.000 1.373 69 L HN 0.416 nan 8.230 nan 0.000 0.450 70 E N -0.363 119.808 120.200 -0.047 0.000 2.212 70 E HA 0.784 5.134 4.350 -0.000 0.000 0.270 70 E C -1.200 175.343 176.600 -0.095 0.000 0.956 70 E CA -0.449 55.912 56.400 -0.065 0.000 0.825 70 E CB 2.160 31.816 29.700 -0.074 0.000 1.167 70 E HN 0.647 nan 8.360 nan 0.000 0.400 71 A N 1.731 124.480 122.820 -0.120 0.000 2.515 71 A HA 0.686 5.006 4.320 -0.000 0.000 0.299 71 A C -1.654 175.806 177.584 -0.208 0.000 1.179 71 A CA -0.573 51.375 52.037 -0.148 0.000 0.656 71 A CB 1.393 20.332 19.000 -0.102 0.000 1.306 71 A HN 0.353 nan 8.150 nan 0.000 0.459 72 V N 0.087 119.872 119.914 -0.214 0.000 2.789 72 V HA 0.450 4.570 4.120 -0.000 0.000 0.311 72 V C -0.583 175.441 176.094 -0.116 0.000 1.073 72 V CA -0.621 61.537 62.300 -0.237 0.000 0.921 72 V CB 1.933 33.500 31.823 -0.427 0.000 1.009 72 V HN 0.740 nan 8.190 nan 0.000 0.426 73 V N 5.465 125.341 119.914 -0.063 0.000 2.387 73 V HA 0.110 4.230 4.120 -0.000 0.000 0.260 73 V C 0.907 176.964 176.094 -0.062 0.000 1.054 73 V CA 0.351 62.616 62.300 -0.059 0.000 0.967 73 V CB 1.088 32.887 31.823 -0.041 0.000 1.036 73 V HN 0.752 nan 8.190 nan 0.000 0.481 74 V N 5.519 125.365 119.914 -0.113 0.000 2.825 74 V HA 0.208 4.328 4.120 -0.000 0.000 0.246 74 V C 0.921 176.793 176.094 -0.369 0.000 1.068 74 V CA 1.052 63.258 62.300 -0.158 0.000 1.088 74 V CB -0.132 31.616 31.823 -0.124 0.000 0.733 74 V HN 0.805 nan 8.190 nan 0.000 0.468 75 R N 0.128 120.379 120.500 -0.414 0.000 2.668 75 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 75 R C -1.308 174.778 176.300 -0.357 0.000 1.019 75 R CA -0.550 55.100 56.100 -0.749 0.000 0.894 75 R CB 2.125 31.998 30.300 -0.712 0.000 1.228 75 R HN 0.413 nan 8.270 nan 0.000 0.460 76 Q N 0.939 120.592 119.800 -0.244 0.000 2.377 76 Q HA 0.436 4.776 4.340 -0.000 0.000 0.279 76 Q C -0.338 175.754 176.000 0.152 0.000 1.049 76 Q CA -1.069 54.728 55.803 -0.010 0.000 0.825 76 Q CB 2.293 31.029 28.738 -0.003 0.000 1.401 76 Q HN 0.447 nan 8.270 nan 0.000 0.404 77 R N 0.410 120.975 120.500 0.108 0.000 2.090 77 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 77 R C 0.236 176.595 176.300 0.099 0.000 1.110 77 R CA 0.815 56.985 56.100 0.116 0.000 0.973 77 R CB 0.001 30.342 30.300 0.068 0.000 0.869 77 R HN 0.446 nan 8.270 nan 0.000 0.440 78 K N 1.902 122.349 120.400 0.077 0.000 2.350 78 K HA 0.089 4.409 4.320 -0.000 0.000 0.279 78 K C -2.446 174.202 176.600 0.079 0.000 1.027 78 K CA -1.880 54.443 56.287 0.059 0.000 0.969 78 K CB 0.638 33.162 32.500 0.040 0.000 0.954 78 K HN -0.225 nan 8.250 nan 0.000 0.474 79 P HA 0.093 nan 4.420 nan 0.000 0.270 79 P C -0.809 176.526 177.300 0.059 0.000 1.223 79 P CA -0.022 63.110 63.100 0.053 0.000 0.785 79 P CB 0.350 32.064 31.700 0.024 0.000 0.923 80 I N -2.174 118.433 120.570 0.062 0.000 2.769 80 I HA 0.635 4.805 4.170 -0.000 0.000 0.298 80 I C -0.692 175.447 176.117 0.038 0.000 1.128 80 I CA -1.460 59.875 61.300 0.059 0.000 1.031 80 I CB 2.896 40.951 38.000 0.091 0.000 1.235 80 I HN 0.093 nan 8.210 nan 0.000 0.423 81 R N 4.695 125.213 120.500 0.029 0.000 2.229 81 R HA 0.522 4.862 4.340 -0.000 0.000 0.332 81 R C -0.696 175.615 176.300 0.018 0.000 0.989 81 R CA -0.577 55.534 56.100 0.018 0.000 0.842 81 R CB 1.080 31.388 30.300 0.014 0.000 1.119 81 R HN 0.765 nan 8.270 nan 0.000 0.456 82 R N 4.307 124.815 120.500 0.013 0.000 2.528 82 R HA 0.193 4.533 4.340 -0.000 0.000 0.271 82 R C -1.677 174.627 176.300 0.006 0.000 1.056 82 R CA -1.901 54.206 56.100 0.011 0.000 1.117 82 R CB 0.747 31.052 30.300 0.009 0.000 1.085 82 R HN 0.479 nan 8.270 nan 0.000 0.530 83 P HA -0.248 nan 4.420 nan 0.000 0.218 83 P C 0.367 177.668 177.300 0.001 0.000 1.152 83 P CA 1.511 64.613 63.100 0.003 0.000 0.857 83 P CB 0.073 31.774 31.700 0.002 0.000 0.787 84 D N -1.965 118.435 120.400 -0.000 0.000 2.324 84 D HA 0.044 4.684 4.640 -0.000 0.000 0.235 84 D C 1.414 177.712 176.300 -0.002 0.000 1.095 84 D CA 0.624 54.623 54.000 -0.002 0.000 0.871 84 D CB -0.918 39.880 40.800 -0.003 0.000 0.906 84 D HN 0.270 nan 8.370 nan 0.000 0.522 85 G N -0.102 108.697 108.800 -0.001 0.000 2.234 85 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 85 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 85 G C 0.538 175.437 174.900 -0.003 0.000 0.987 85 G CA 0.520 45.619 45.100 -0.001 0.000 0.625 85 G HN 0.491 nan 8.290 nan 0.000 0.532 86 T N 2.955 117.505 114.554 -0.005 0.000 2.919 86 T HA 0.520 4.870 4.350 -0.000 0.000 0.302 86 T C 0.683 175.377 174.700 -0.010 0.000 1.031 86 T CA -0.107 61.987 62.100 -0.011 0.000 1.127 86 T CB 1.002 69.861 68.868 -0.016 0.000 0.952 86 T HN 0.311 nan 8.240 nan 0.000 0.540 87 R N 1.488 121.979 120.500 -0.015 0.000 2.536 87 R HA 0.675 5.015 4.340 -0.000 0.000 0.279 87 R C -0.904 175.376 176.300 -0.034 0.000 1.001 87 R CA -0.716 55.376 56.100 -0.013 0.000 1.027 87 R CB 1.198 31.492 30.300 -0.009 0.000 1.096 87 R HN 0.384 nan 8.270 nan 0.000 0.502 88 V N 2.740 122.635 119.914 -0.031 0.000 2.623 88 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 88 V C -0.447 175.596 176.094 -0.085 0.000 1.054 88 V CA -0.886 61.357 62.300 -0.096 0.000 0.882 88 V CB 2.040 33.808 31.823 -0.093 0.000 1.002 88 V HN 0.744 nan 8.190 nan 0.000 0.424 89 K N 3.398 123.690 120.400 -0.181 0.000 2.426 89 K HA 0.816 5.136 4.320 -0.000 0.000 0.251 89 K C -1.592 174.863 176.600 -0.242 0.000 0.941 89 K CA -0.708 55.539 56.287 -0.067 0.000 0.808 89 K CB 2.433 34.932 32.500 -0.002 0.000 1.265 89 K HN 0.268 nan 8.250 nan 0.000 0.432 90 F N 0.541 120.493 119.950 0.003 0.000 2.518 90 F HA 0.260 4.787 4.527 -0.000 0.000 0.338 90 F C 1.814 177.616 175.800 0.003 0.000 1.065 90 F CA -0.922 57.080 58.000 0.004 0.000 1.012 90 F CB 0.996 39.999 39.000 0.005 0.000 1.297 90 F HN 0.750 nan 8.300 nan 0.000 0.489 91 E N 0.365 120.686 120.200 0.202 0.000 2.216 91 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 91 E C -0.434 176.224 176.600 0.096 0.000 0.988 91 E CA 1.008 57.473 56.400 0.108 0.000 0.834 91 E CB -0.119 29.629 29.700 0.081 0.000 0.772 91 E HN 0.773 nan 8.360 nan 0.000 0.479 92 D N -1.237 119.233 120.400 0.116 0.000 2.752 92 D HA 0.167 4.807 4.640 -0.000 0.000 0.313 92 D C -0.700 175.623 176.300 0.039 0.000 1.225 92 D CA -0.743 53.294 54.000 0.062 0.000 0.976 92 D CB -0.041 40.781 40.800 0.037 0.000 1.443 92 D HN -0.199 nan 8.370 nan 0.000 0.515 93 N N -0.657 118.045 118.700 0.003 0.000 2.372 93 N HA 0.674 5.414 4.740 -0.000 0.000 0.291 93 N C -0.989 174.491 175.510 -0.050 0.000 1.024 93 N CA -0.413 52.618 53.050 -0.031 0.000 0.873 93 N CB 1.870 40.346 38.487 -0.020 0.000 1.206 93 N HN 0.653 nan 8.380 nan 0.000 0.486 94 A N 0.686 123.453 122.820 -0.089 0.000 2.572 94 A HA 0.900 5.220 4.320 -0.000 0.000 0.295 94 A C -1.402 176.128 177.584 -0.091 0.000 1.072 94 A CA -0.642 51.347 52.037 -0.080 0.000 0.691 94 A CB 1.700 20.653 19.000 -0.078 0.000 1.291 94 A HN 0.677 nan 8.150 nan 0.000 0.404 95 A N 0.163 122.940 122.820 -0.072 0.000 2.556 95 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 95 A C -1.416 176.126 177.584 -0.069 0.000 1.091 95 A CA -0.512 51.479 52.037 -0.076 0.000 0.704 95 A CB 1.593 20.550 19.000 -0.071 0.000 1.300 95 A HN 1.506 nan 8.150 nan 0.000 0.406 96 V N 2.796 122.661 119.914 -0.080 0.000 2.407 96 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 96 V C 0.087 176.128 176.094 -0.089 0.000 1.018 96 V CA -0.334 61.923 62.300 -0.072 0.000 0.842 96 V CB 1.111 32.896 31.823 -0.063 0.000 0.996 96 V HN 0.764 nan 8.190 nan 0.000 0.426 97 I N 4.639 125.166 120.570 -0.072 0.000 2.919 97 I HA 0.043 4.213 4.170 -0.000 0.000 0.303 97 I C 0.143 176.207 176.117 -0.088 0.000 1.221 97 I CA 0.849 62.104 61.300 -0.075 0.000 1.444 97 I CB 0.335 38.303 38.000 -0.054 0.000 1.331 97 I HN 0.309 nan 8.210 nan 0.000 0.572 98 V N 4.890 124.741 119.914 -0.105 0.000 3.102 98 V HA 0.344 4.464 4.120 -0.000 0.000 0.312 98 V C -0.557 175.483 176.094 -0.090 0.000 1.135 98 V CA -0.532 61.698 62.300 -0.116 0.000 1.022 98 V CB 2.450 34.157 31.823 -0.193 0.000 1.056 98 V HN 0.968 nan 8.190 nan 0.000 0.436 99 D N 0.189 120.543 120.400 -0.077 0.000 2.595 99 D HA 0.280 4.920 4.640 -0.000 0.000 0.268 99 D C 0.786 177.051 176.300 -0.060 0.000 1.181 99 D CA -0.320 53.646 54.000 -0.056 0.000 1.085 99 D CB 0.523 41.300 40.800 -0.038 0.000 1.186 99 D HN 0.493 nan 8.370 nan 0.000 0.621 100 E N -0.850 119.326 120.200 -0.040 0.000 2.160 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 100 E C 0.921 177.500 176.600 -0.034 0.000 0.991 100 E CA 0.997 57.376 56.400 -0.034 0.000 0.810 100 E CB -0.209 29.480 29.700 -0.018 0.000 0.742 100 E HN 0.378 nan 8.360 nan 0.000 0.466 101 N N 0.580 119.263 118.700 -0.029 0.000 2.336 101 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 101 N C -0.460 175.039 175.510 -0.019 0.000 1.113 101 N CA 0.324 53.365 53.050 -0.016 0.000 0.858 101 N CB 0.561 39.044 38.487 -0.007 0.000 0.970 101 N HN 0.203 nan 8.380 nan 0.000 0.471 102 E N 0.200 120.368 120.200 -0.053 0.000 2.957 102 E HA -0.119 4.231 4.350 -0.000 0.000 0.287 102 E C -1.277 175.291 176.600 -0.053 0.000 0.976 102 E CA 0.420 56.769 56.400 -0.086 0.000 0.907 102 E CB -1.365 28.311 29.700 -0.039 0.000 1.456 102 E HN 0.366 nan 8.360 nan 0.000 0.421 103 D N 1.881 122.258 120.400 -0.039 0.000 2.232 103 D HA 0.190 4.830 4.640 -0.000 0.000 0.242 103 D C -2.126 174.151 176.300 -0.038 0.000 1.093 103 D CA -1.631 52.355 54.000 -0.023 0.000 0.845 103 D CB 0.972 41.765 40.800 -0.012 0.000 1.124 103 D HN -0.089 nan 8.370 nan 0.000 0.467 104 P HA -0.120 nan 4.420 nan 0.000 0.261 104 P C 0.733 178.013 177.300 -0.034 0.000 1.165 104 P CA 0.115 63.191 63.100 -0.040 0.000 0.759 104 P CB 1.118 32.802 31.700 -0.026 0.000 0.772 105 R N 2.775 123.252 120.500 -0.039 0.000 2.148 105 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 105 R C 1.174 177.460 176.300 -0.024 0.000 1.088 105 R CA 1.174 57.256 56.100 -0.031 0.000 0.985 105 R CB -0.245 30.034 30.300 -0.035 0.000 0.880 105 R HN 0.634 nan 8.270 nan 0.000 0.451 106 G N -1.528 107.258 108.800 -0.024 0.000 2.537 106 G HA2 0.211 4.171 3.960 -0.000 0.000 0.297 106 G HA3 0.211 4.171 3.960 -0.000 0.000 0.297 106 G C 0.131 175.023 174.900 -0.013 0.000 1.310 106 G CA -0.310 44.779 45.100 -0.018 0.000 1.027 106 G HN 0.128 nan 8.290 nan 0.000 0.505 107 T N -0.306 114.242 114.554 -0.010 0.000 3.023 107 T HA 0.219 4.569 4.350 -0.000 0.000 0.249 107 T C 0.372 175.070 174.700 -0.004 0.000 1.050 107 T CA 0.609 62.705 62.100 -0.006 0.000 1.088 107 T CB 0.115 68.980 68.868 -0.005 0.000 0.946 107 T HN 0.545 nan 8.240 nan 0.000 0.480 108 E N 0.993 121.190 120.200 -0.005 0.000 2.272 108 E HA 0.512 4.862 4.350 -0.000 0.000 0.269 108 E C -1.344 175.253 176.600 -0.005 0.000 0.877 108 E CA -0.586 55.812 56.400 -0.003 0.000 0.755 108 E CB 2.317 32.017 29.700 -0.001 0.000 1.192 108 E HN 0.129 nan 8.360 nan 0.000 0.422 109 L N 2.880 124.102 121.223 -0.002 0.000 2.264 109 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 109 L C -0.113 176.758 176.870 0.001 0.000 1.044 109 L CA -0.692 54.147 54.840 -0.003 0.000 0.807 109 L CB 0.557 42.615 42.059 -0.000 0.000 1.192 109 L HN 0.342 nan 8.230 nan 0.000 0.425 110 K N 3.119 123.518 120.400 -0.002 0.000 2.276 110 K HA 0.602 4.922 4.320 -0.000 0.000 0.285 110 K C 0.462 177.066 176.600 0.008 0.000 1.062 110 K CA -0.219 56.070 56.287 0.003 0.000 0.918 110 K CB 1.425 33.925 32.500 0.000 0.000 1.055 110 K HN 0.828 nan 8.250 nan 0.000 0.477 111 G N 3.625 112.435 108.800 0.018 0.000 2.756 111 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.678 111 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.678 111 G C -2.713 172.212 174.900 0.042 0.000 1.349 111 G CA -1.139 43.980 45.100 0.032 0.000 0.847 111 G HN 0.451 nan 8.290 nan 0.000 0.548 112 P HA 0.644 nan 4.420 nan 0.000 0.275 112 P C 0.037 177.389 177.300 0.086 0.000 1.270 112 P CA -0.159 63.004 63.100 0.104 0.000 0.791 112 P CB 0.821 32.623 31.700 0.170 0.000 1.089 113 I N -1.517 119.121 120.570 0.113 0.000 2.913 113 I HA 0.407 4.577 4.170 -0.000 0.000 0.302 113 I C -0.231 175.974 176.117 0.146 0.000 1.246 113 I CA -1.400 59.929 61.300 0.048 0.000 1.010 113 I CB 2.210 40.227 38.000 0.027 0.000 1.259 113 I HN 0.316 nan 8.210 nan 0.000 0.434 114 A N 3.307 126.183 122.820 0.093 0.000 2.371 114 A HA 0.365 4.685 4.320 -0.000 0.000 0.257 114 A C 1.200 178.853 177.584 0.116 0.000 1.089 114 A CA -0.322 51.851 52.037 0.226 0.000 0.794 114 A CB 0.416 19.533 19.000 0.195 0.000 1.029 114 A HN 0.951 nan 8.150 nan 0.000 0.488 115 R N 0.958 121.523 120.500 0.108 0.000 2.096 115 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 115 R C 0.864 177.183 176.300 0.032 0.000 1.127 115 R CA 1.876 58.011 56.100 0.058 0.000 0.968 115 R CB -0.429 29.898 30.300 0.045 0.000 0.861 115 R HN 0.674 nan 8.270 nan 0.000 0.440 116 E N 1.114 121.337 120.200 0.037 0.000 2.171 116 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 116 E C 1.998 178.580 176.600 -0.029 0.000 0.997 116 E CA 1.577 57.980 56.400 0.005 0.000 0.810 116 E CB -0.172 29.540 29.700 0.020 0.000 0.738 116 E HN 0.202 nan 8.360 nan 0.000 0.467 117 V N 0.809 120.722 119.914 -0.001 0.000 2.407 117 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 117 V C 2.211 178.273 176.094 -0.053 0.000 1.055 117 V CA 1.638 63.938 62.300 -0.000 0.000 1.049 117 V CB -0.986 30.885 31.823 0.080 0.000 0.662 117 V HN 0.364 nan 8.190 nan 0.000 0.455 118 A N -0.519 122.287 122.820 -0.022 0.000 1.859 118 A HA -0.353 3.967 4.320 -0.000 0.000 0.217 118 A C 2.153 179.682 177.584 -0.092 0.000 1.198 118 A CA 2.194 54.214 52.037 -0.027 0.000 0.629 118 A CB -0.743 18.253 19.000 -0.007 0.000 0.830 118 A HN 0.573 nan 8.150 nan 0.000 0.446 119 Q N -1.391 118.349 119.800 -0.100 0.000 2.458 119 Q HA -0.207 4.133 4.340 -0.000 0.000 0.215 119 Q C 2.075 177.944 176.000 -0.218 0.000 0.989 119 Q CA 1.433 57.163 55.803 -0.122 0.000 0.895 119 Q CB -0.091 28.589 28.738 -0.096 0.000 0.934 119 Q HN 0.631 nan 8.270 nan 0.000 0.475 120 R N -1.643 118.624 120.500 -0.389 0.000 2.215 120 R HA 0.144 4.484 4.340 -0.000 0.000 0.190 120 R C -0.139 175.688 176.300 -0.788 0.000 0.968 120 R CA 0.136 55.785 56.100 -0.751 0.000 1.122 120 R CB 0.774 30.282 30.300 -1.320 0.000 1.151 120 R HN 0.023 nan 8.270 nan 0.000 0.582 121 F N 0.285 120.225 119.950 -0.018 0.000 2.366 121 F HA 0.334 4.861 4.527 -0.000 0.000 0.357 121 F C 1.297 177.087 175.800 -0.016 0.000 1.107 121 F CA -0.887 57.100 58.000 -0.022 0.000 1.208 121 F CB 1.351 40.333 39.000 -0.030 0.000 1.464 121 F HN 0.108 nan 8.300 nan 0.000 0.501 122 G N 1.199 110.050 108.800 0.085 0.000 2.553 122 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 122 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 122 G C 1.828 176.764 174.900 0.060 0.000 1.195 122 G CA 1.377 46.508 45.100 0.050 0.000 0.779 122 G HN 0.565 nan 8.290 nan 0.000 0.577 123 S N 0.054 115.792 115.700 0.064 0.000 2.440 123 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 123 S C 2.193 176.820 174.600 0.045 0.000 1.010 123 S CA 1.468 59.695 58.200 0.044 0.000 0.972 123 S CB -0.271 62.949 63.200 0.033 0.000 0.774 123 S HN 0.152 nan 8.310 nan 0.000 0.501 124 V N 1.986 121.944 119.914 0.074 0.000 2.407 124 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 124 V C 3.095 179.222 176.094 0.055 0.000 1.041 124 V CA 1.325 63.661 62.300 0.060 0.000 1.040 124 V CB -1.434 30.448 31.823 0.097 0.000 0.671 124 V HN 0.639 nan 8.190 nan 0.000 0.455 125 A N 1.155 124.017 122.820 0.069 0.000 1.845 125 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 125 A C 2.346 179.950 177.584 0.032 0.000 1.195 125 A CA 2.127 54.192 52.037 0.047 0.000 0.616 125 A CB -0.973 18.051 19.000 0.040 0.000 0.832 125 A HN 0.685 nan 8.150 nan 0.000 0.443 126 S N -0.650 115.067 115.700 0.029 0.000 2.711 126 S HA 0.336 4.806 4.470 -0.000 0.000 0.237 126 S C 1.047 175.658 174.600 0.018 0.000 0.971 126 S CA 0.832 59.044 58.200 0.020 0.000 0.964 126 S CB -0.257 62.954 63.200 0.018 0.000 0.775 126 S HN 0.972 nan 8.310 nan 0.000 0.540 127 A N -0.067 122.764 122.820 0.019 0.000 2.456 127 A HA 0.782 5.102 4.320 -0.000 0.000 0.237 127 A C 0.989 178.581 177.584 0.014 0.000 1.217 127 A CA 0.181 52.226 52.037 0.013 0.000 0.962 127 A CB -0.141 18.866 19.000 0.010 0.000 1.079 127 A HN 0.746 nan 8.150 nan 0.000 0.536 128 A N 0.042 122.873 122.820 0.019 0.000 2.462 128 A HA 0.472 4.792 4.320 -0.000 0.000 0.243 128 A C 1.233 178.828 177.584 0.019 0.000 1.076 128 A CA 0.729 52.778 52.037 0.021 0.000 0.773 128 A CB 0.094 19.110 19.000 0.028 0.000 1.010 128 A HN 0.272 nan 8.150 nan 0.000 0.493 129 T N 1.895 116.461 114.554 0.020 0.000 2.837 129 T HA 0.156 4.506 4.350 -0.000 0.000 0.248 129 T C 0.665 175.379 174.700 0.024 0.000 1.033 129 T CA 1.086 63.198 62.100 0.019 0.000 1.150 129 T CB -0.144 68.736 68.868 0.019 0.000 0.865 129 T HN 0.637 nan 8.240 nan 0.000 0.425 130 M N 0.781 120.400 119.600 0.032 0.000 2.465 130 M HA 0.538 5.018 4.480 -0.000 0.000 0.316 130 M C -1.342 174.990 176.300 0.052 0.000 1.121 130 M CA -0.436 54.888 55.300 0.040 0.000 0.934 130 M CB 2.906 35.534 32.600 0.045 0.000 1.692 130 M HN 0.004 nan 8.290 nan 0.000 0.444 131 I N 2.893 123.493 120.570 0.052 0.000 2.542 131 I HA 0.317 4.487 4.170 -0.000 0.000 0.278 131 I C -0.441 175.715 176.117 0.066 0.000 1.069 131 I CA -0.668 60.669 61.300 0.062 0.000 1.100 131 I CB 1.338 39.365 38.000 0.045 0.000 1.204 131 I HN 0.417 nan 8.210 nan 0.000 0.470 132 V N 0.000 119.972 119.914 0.097 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.343 62.300 0.072 0.000 1.235 132 V CB 0.000 31.862 31.823 0.065 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556