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 3dox_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.137 177.300 -0.272 0.000 1.155 1 P CA 0.000 62.896 63.100 -0.339 0.000 0.800 1 P CB 0.000 31.434 31.700 -0.443 0.000 0.726 2 Q N 0.742 120.475 119.800 -0.112 0.000 2.274 2 Q HA 0.708 5.032 4.340 -0.028 0.000 0.260 2 Q C -1.553 174.459 176.000 0.019 0.000 0.974 2 Q CA -0.814 54.973 55.803 -0.026 0.000 0.876 2 Q CB 2.383 31.121 28.738 -0.000 0.000 1.297 2 Q HN 0.380 nan 8.270 nan 0.000 0.446 3 V N 3.410 123.363 119.914 0.066 0.000 2.638 3 V HA 0.542 4.645 4.120 -0.028 0.000 0.306 3 V C -0.510 175.634 176.094 0.084 0.000 1.052 3 V CA -0.207 62.145 62.300 0.087 0.000 0.885 3 V CB 2.065 33.959 31.823 0.119 0.000 0.999 3 V HN 1.039 nan 8.190 nan 0.000 0.424 4 T N 4.429 119.053 114.554 0.117 0.000 2.816 4 T HA 0.520 4.853 4.350 -0.028 0.000 0.282 4 T C 0.477 175.204 174.700 0.045 0.000 0.993 4 T CA -0.534 61.643 62.100 0.127 0.000 0.994 4 T CB 1.215 70.298 68.868 0.359 0.000 1.025 4 T HN 0.575 nan 8.240 nan 0.000 0.529 5 L N -0.219 120.914 121.223 -0.151 0.000 2.965 5 L HA 0.323 4.646 4.340 -0.028 0.000 0.254 5 L C 0.867 177.592 176.870 -0.242 0.000 1.220 5 L CA -0.532 54.195 54.840 -0.189 0.000 1.023 5 L CB -0.237 41.686 42.059 -0.226 0.000 1.355 5 L HN 0.754 nan 8.230 nan 0.000 0.545 6 W N 0.939 122.240 121.300 0.003 0.000 2.465 6 W HA -0.059 4.584 4.660 -0.029 0.000 0.268 6 W C 1.383 177.903 176.519 0.001 0.000 1.242 6 W CA 0.117 57.464 57.345 0.002 0.000 1.248 6 W CB -0.007 29.456 29.460 0.005 0.000 1.118 6 W HN 0.287 nan 8.180 nan 0.000 0.587 7 Q N -0.385 119.516 119.800 0.169 0.000 2.458 7 Q HA 0.502 4.825 4.340 -0.028 0.000 0.282 7 Q C -0.313 175.714 176.000 0.044 0.000 1.106 7 Q CA -1.130 54.733 55.803 0.100 0.000 0.814 7 Q CB 1.115 29.915 28.738 0.103 0.000 1.425 7 Q HN -0.059 nan 8.270 nan 0.000 0.437 8 R N 1.508 122.023 120.500 0.025 0.000 2.522 8 R HA 0.138 4.461 4.340 -0.028 0.000 0.284 8 R C -1.927 174.379 176.300 0.009 0.000 1.032 8 R CA -1.164 54.937 56.100 0.002 0.000 1.049 8 R CB 0.067 30.365 30.300 -0.004 0.000 0.956 8 R HN 0.479 nan 8.270 nan 0.000 0.422 9 P HA 0.046 nan 4.420 nan 0.000 0.252 9 P C -0.641 176.657 177.300 -0.003 0.000 1.727 9 P CA 0.271 63.375 63.100 0.007 0.000 1.134 9 P CB 0.155 31.849 31.700 -0.009 0.000 1.876 10 L N 3.402 124.631 121.223 0.011 0.000 2.357 10 L HA 0.532 4.855 4.340 -0.028 0.000 0.273 10 L C 0.908 177.788 176.870 0.017 0.000 1.080 10 L CA -0.845 53.997 54.840 0.003 0.000 0.803 10 L CB 1.569 43.632 42.059 0.007 0.000 1.174 10 L HN 0.140 nan 8.230 nan 0.000 0.443 11 V N -1.173 118.741 119.914 0.000 0.000 3.130 11 V HA 0.596 4.699 4.120 -0.028 0.000 0.310 11 V C -0.269 175.832 176.094 0.012 0.000 1.158 11 V CA -0.635 61.676 62.300 0.019 0.000 1.029 11 V CB 1.889 33.705 31.823 -0.013 0.000 1.057 11 V HN 0.654 nan 8.190 nan 0.000 0.436 12 T N 4.140 118.713 114.554 0.031 0.000 2.799 12 T HA 0.731 5.064 4.350 -0.028 0.000 0.286 12 T C -0.119 174.591 174.700 0.017 0.000 0.973 12 T CA -0.023 62.090 62.100 0.021 0.000 1.035 12 T CB 0.656 69.542 68.868 0.031 0.000 0.932 12 T HN 0.981 nan 8.240 nan 0.000 0.469 13 I N -0.093 120.477 120.570 0.000 0.000 2.785 13 I HA 0.756 4.910 4.170 -0.028 0.000 0.302 13 I C -0.875 175.238 176.117 -0.007 0.000 1.069 13 I CA -1.190 60.106 61.300 -0.006 0.000 1.045 13 I CB 2.339 40.323 38.000 -0.026 0.000 1.236 13 I HN 0.382 nan 8.210 nan 0.000 0.429 14 K N 6.140 126.537 120.400 -0.005 0.000 2.413 14 K HA 0.713 5.016 4.320 -0.028 0.000 0.257 14 K C -1.875 174.715 176.600 -0.018 0.000 0.946 14 K CA -0.701 55.580 56.287 -0.010 0.000 0.823 14 K CB 2.204 34.703 32.500 -0.001 0.000 1.109 14 K HN 0.850 nan 8.250 nan 0.000 0.427 15 I N 2.398 122.950 120.570 -0.030 0.000 2.722 15 I HA 0.341 4.494 4.170 -0.028 0.000 0.292 15 I C 0.281 176.366 176.117 -0.054 0.000 1.267 15 I CA 0.060 61.335 61.300 -0.042 0.000 1.036 15 I CB 1.892 39.858 38.000 -0.057 0.000 1.281 15 I HN 0.874 nan 8.210 nan 0.000 0.423 16 G N 4.484 113.252 108.800 -0.053 0.000 2.225 16 G HA2 -0.136 3.807 3.960 -0.028 0.000 0.267 16 G HA3 -0.136 3.807 3.960 -0.028 0.000 0.267 16 G C 1.068 175.945 174.900 -0.039 0.000 1.024 16 G CA 0.611 45.676 45.100 -0.057 0.000 0.784 16 G HN 2.163 nan 8.290 nan 0.000 0.507 17 G N -2.207 106.577 108.800 -0.026 0.000 2.184 17 G HA2 -0.210 3.733 3.960 -0.028 0.000 0.264 17 G HA3 -0.210 3.733 3.960 -0.028 0.000 0.264 17 G C 0.171 175.059 174.900 -0.020 0.000 0.975 17 G CA 1.257 46.346 45.100 -0.018 0.000 0.642 17 G HN 1.280 nan 8.290 nan 0.000 0.536 18 Q N -0.668 119.116 119.800 -0.027 0.000 2.348 18 Q HA 0.764 5.087 4.340 -0.028 0.000 0.271 18 Q C 0.001 175.987 176.000 -0.023 0.000 1.067 18 Q CA -0.865 54.922 55.803 -0.026 0.000 0.839 18 Q CB 2.047 30.764 28.738 -0.035 0.000 1.354 18 Q HN 0.298 nan 8.270 nan 0.000 0.447 19 L N 1.743 122.956 121.223 -0.018 0.000 2.307 19 L HA 0.585 4.908 4.340 -0.028 0.000 0.282 19 L C -0.227 176.633 176.870 -0.017 0.000 1.051 19 L CA -0.399 54.434 54.840 -0.013 0.000 0.804 19 L CB 0.857 42.912 42.059 -0.006 0.000 1.197 19 L HN 0.490 nan 8.230 nan 0.000 0.431 20 K N 1.938 122.327 120.400 -0.017 0.000 2.499 20 K HA 0.501 4.804 4.320 -0.028 0.000 0.277 20 K C -1.308 175.283 176.600 -0.016 0.000 1.025 20 K CA -1.004 55.270 56.287 -0.020 0.000 0.900 20 K CB 2.533 35.014 32.500 -0.031 0.000 1.494 20 K HN 0.418 nan 8.250 nan 0.000 0.442 21 E N 0.437 120.626 120.200 -0.017 0.000 2.191 21 E HA 0.648 4.981 4.350 -0.028 0.000 0.274 21 E C -1.237 175.348 176.600 -0.025 0.000 0.948 21 E CA -0.730 55.661 56.400 -0.015 0.000 0.802 21 E CB 2.151 31.846 29.700 -0.009 0.000 1.137 21 E HN 0.616 nan 8.360 nan 0.000 0.397 22 A N 2.105 124.906 122.820 -0.030 0.000 2.587 22 A HA 0.541 4.844 4.320 -0.028 0.000 0.293 22 A C -1.688 175.868 177.584 -0.048 0.000 1.087 22 A CA -0.705 51.306 52.037 -0.043 0.000 0.692 22 A CB 1.306 20.273 19.000 -0.054 0.000 1.291 22 A HN 0.421 nan 8.150 nan 0.000 0.407 23 L N 1.289 122.479 121.223 -0.055 0.000 2.275 23 L HA 0.553 4.876 4.340 -0.028 0.000 0.288 23 L C -0.703 176.118 176.870 -0.082 0.000 1.046 23 L CA -0.297 54.508 54.840 -0.059 0.000 0.805 23 L CB 0.691 42.718 42.059 -0.053 0.000 1.193 23 L HN 0.588 nan 8.230 nan 0.000 0.426 24 L N 5.175 126.342 121.223 -0.094 0.000 2.456 24 L HA 0.202 4.525 4.340 -0.028 0.000 0.277 24 L C -0.251 176.556 176.870 -0.104 0.000 1.124 24 L CA 0.165 54.928 54.840 -0.129 0.000 0.880 24 L CB 0.089 42.055 42.059 -0.154 0.000 1.192 24 L HN 0.603 nan 8.230 nan 0.000 0.463 25 D N 2.203 122.540 120.400 -0.105 0.000 2.464 25 D HA 0.096 4.719 4.640 -0.028 0.000 0.243 25 D C 1.232 177.476 176.300 -0.092 0.000 1.104 25 D CA -0.316 53.630 54.000 -0.090 0.000 0.883 25 D CB 1.400 42.152 40.800 -0.079 0.000 1.050 25 D HN 0.589 nan 8.370 nan 0.000 0.524 26 T N -0.341 114.160 114.554 -0.089 0.000 3.007 26 T HA -0.012 4.322 4.350 -0.028 0.000 0.270 26 T C 1.691 176.349 174.700 -0.071 0.000 1.107 26 T CA 0.731 62.781 62.100 -0.084 0.000 1.118 26 T CB 0.083 68.907 68.868 -0.074 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.630 109.389 108.800 -0.068 0.000 2.985 27 G HA2 0.497 4.441 3.960 -0.028 0.000 0.209 27 G HA3 0.497 4.441 3.960 -0.028 0.000 0.209 27 G C 0.430 175.299 174.900 -0.053 0.000 1.165 27 G CA 0.030 45.095 45.100 -0.058 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.415 123.200 122.820 -0.058 0.000 2.276 28 A HA 0.535 4.838 4.320 -0.028 0.000 0.316 28 A C 0.660 178.213 177.584 -0.051 0.000 1.229 28 A CA -0.503 51.503 52.037 -0.051 0.000 0.851 28 A CB 0.887 19.854 19.000 -0.056 0.000 1.165 28 A HN 0.047 nan 8.150 nan 0.000 0.513 29 D N 0.995 121.373 120.400 -0.036 0.000 2.144 29 D HA -0.045 4.578 4.640 -0.028 0.000 0.200 29 D C 0.135 176.414 176.300 -0.035 0.000 0.978 29 D CA 1.494 55.475 54.000 -0.032 0.000 0.833 29 D CB 0.285 41.076 40.800 -0.015 0.000 0.961 29 D HN 0.688 nan 8.370 nan 0.000 0.470 30 D N -0.543 119.840 120.400 -0.029 0.000 2.553 30 D HA 0.259 4.882 4.640 -0.028 0.000 0.249 30 D C -0.373 175.907 176.300 -0.034 0.000 1.062 30 D CA -0.430 53.554 54.000 -0.026 0.000 1.085 30 D CB 1.229 42.026 40.800 -0.006 0.000 1.350 30 D HN -0.276 nan 8.370 nan 0.000 0.575 31 T N 0.564 115.102 114.554 -0.027 0.000 2.767 31 T HA 0.458 4.791 4.350 -0.028 0.000 0.284 31 T C -0.271 174.419 174.700 -0.018 0.000 0.973 31 T CA -0.473 61.607 62.100 -0.033 0.000 0.996 31 T CB 1.055 69.900 68.868 -0.038 0.000 0.927 31 T HN 0.063 nan 8.240 nan 0.000 0.456 32 V N 5.397 125.295 119.914 -0.026 0.000 2.531 32 V HA 0.515 4.618 4.120 -0.028 0.000 0.301 32 V C -0.479 175.596 176.094 -0.032 0.000 1.034 32 V CA -0.813 61.476 62.300 -0.019 0.000 0.865 32 V CB 1.633 33.447 31.823 -0.016 0.000 0.995 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 3.773 124.975 121.223 -0.034 0.000 2.333 33 L HA 0.612 4.935 4.340 -0.028 0.000 0.269 33 L C 0.591 177.432 176.870 -0.048 0.000 1.010 33 L CA -0.798 54.014 54.840 -0.047 0.000 0.818 33 L CB 1.998 44.019 42.059 -0.063 0.000 1.306 33 L HN 0.798 nan 8.230 nan 0.000 0.430 34 E N 0.438 120.609 120.200 -0.048 0.000 2.428 34 E HA -0.000 4.333 4.350 -0.028 0.000 0.257 34 E C -0.448 176.117 176.600 -0.058 0.000 1.197 34 E CA -0.692 55.681 56.400 -0.045 0.000 0.974 34 E CB 0.548 30.225 29.700 -0.039 0.000 0.976 34 E HN 0.402 nan 8.360 nan 0.000 0.463 35 E N 1.030 121.196 120.200 -0.056 0.000 2.529 35 E HA 0.049 4.382 4.350 -0.028 0.000 0.259 35 E C -0.391 176.164 176.600 -0.076 0.000 0.966 35 E CA 0.683 57.041 56.400 -0.070 0.000 0.937 35 E CB 0.204 29.869 29.700 -0.059 0.000 0.923 35 E HN 0.551 nan 8.360 nan 0.000 0.468 36 M N 1.107 120.647 119.600 -0.100 0.000 2.833 36 M HA 0.353 4.816 4.480 -0.028 0.000 0.270 36 M C -1.018 175.206 176.300 -0.126 0.000 1.209 36 M CA -0.919 54.320 55.300 -0.102 0.000 0.826 36 M CB 1.594 34.129 32.600 -0.109 0.000 1.657 36 M HN 0.212 nan 8.290 nan 0.000 0.492 37 S N 1.641 117.279 115.700 -0.103 0.000 2.439 37 S HA 0.677 5.130 4.470 -0.028 0.000 0.282 37 S C -1.040 173.477 174.600 -0.138 0.000 1.170 37 S CA -0.542 57.602 58.200 -0.093 0.000 1.054 37 S CB -0.232 62.939 63.200 -0.049 0.000 0.956 37 S HN 0.586 nan 8.310 nan 0.000 0.490 38 L N 6.503 127.610 121.223 -0.193 0.000 2.386 38 L HA 0.585 4.909 4.340 -0.028 0.000 0.271 38 L C -1.960 174.883 176.870 -0.046 0.000 0.993 38 L CA -2.071 52.607 54.840 -0.269 0.000 0.819 38 L CB 2.311 43.895 42.059 -0.791 0.000 1.294 38 L HN 0.546 nan 8.230 nan 0.000 0.414 39 P HA 0.433 nan 4.420 nan 0.000 0.276 39 P C 0.048 177.495 177.300 0.245 0.000 1.252 39 P CA 0.203 63.376 63.100 0.121 0.000 0.802 39 P CB 1.155 32.896 31.700 0.068 0.000 1.035 40 G N -0.045 108.886 108.800 0.219 0.000 2.760 40 G HA2 -0.167 3.776 3.960 -0.028 0.000 0.246 40 G HA3 -0.167 3.776 3.960 -0.028 0.000 0.246 40 G C -0.623 174.434 174.900 0.262 0.000 1.359 40 G CA -0.305 44.923 45.100 0.215 0.000 0.861 40 G HN 0.884 nan 8.290 nan 0.000 0.541 41 R N -0.323 120.245 120.500 0.113 0.000 2.543 41 R HA 0.690 5.013 4.340 -0.028 0.000 0.268 41 R C 0.433 176.648 176.300 -0.142 0.000 1.067 41 R CA -0.348 55.722 56.100 -0.049 0.000 1.142 41 R CB 0.591 30.794 30.300 -0.161 0.000 1.110 41 R HN 0.952 nan 8.270 nan 0.000 0.549 42 W N 0.653 121.717 121.300 -0.395 0.000 3.060 42 W HA 0.517 5.160 4.660 -0.028 0.000 0.346 42 W C -1.544 174.802 176.519 -0.288 0.000 1.194 42 W CA -1.084 55.910 57.345 -0.584 0.000 1.105 42 W CB 0.560 29.382 29.460 -1.063 0.000 1.487 42 W HN 0.345 nan 8.180 nan 0.000 0.592 43 K N 0.822 121.234 120.400 0.020 0.000 2.427 43 K HA 0.413 4.717 4.320 -0.028 0.000 0.252 43 K C -2.730 173.985 176.600 0.192 0.000 0.931 43 K CA -1.755 54.508 56.287 -0.040 0.000 0.793 43 K CB 2.695 35.163 32.500 -0.054 0.000 1.211 43 K HN -0.152 nan 8.250 nan 0.000 0.426 44 P HA 0.053 nan 4.420 nan 0.000 0.268 44 P C -1.113 176.261 177.300 0.122 0.000 1.205 44 P CA 0.038 63.281 63.100 0.238 0.000 0.771 44 P CB 0.568 32.359 31.700 0.152 0.000 0.858 45 K N 2.375 122.844 120.400 0.114 0.000 2.568 45 K HA 0.539 4.842 4.320 -0.028 0.000 0.273 45 K C -1.561 175.072 176.600 0.055 0.000 0.951 45 K CA -0.649 55.676 56.287 0.063 0.000 0.854 45 K CB 1.392 33.929 32.500 0.062 0.000 1.424 45 K HN 0.336 nan 8.250 nan 0.000 0.427 46 M N 4.934 124.549 119.600 0.025 0.000 2.321 46 M HA 0.477 4.940 4.480 -0.028 0.000 0.315 46 M C -0.439 175.884 176.300 0.038 0.000 1.052 46 M CA -0.920 54.398 55.300 0.029 0.000 0.936 46 M CB 1.574 34.135 32.600 -0.067 0.000 1.639 46 M HN 0.516 nan 8.290 nan 0.000 0.433 47 I N -0.712 119.906 120.570 0.079 0.000 2.740 47 I HA 1.018 5.171 4.170 -0.028 0.000 0.303 47 I C -0.129 176.052 176.117 0.108 0.000 1.044 47 I CA -0.767 60.573 61.300 0.067 0.000 1.064 47 I CB 2.013 40.042 38.000 0.048 0.000 1.249 47 I HN 0.659 nan 8.210 nan 0.000 0.433 48 G N 1.737 110.586 108.800 0.082 0.000 2.552 48 G HA2 0.836 4.779 3.960 -0.028 0.000 0.324 48 G HA3 0.836 4.779 3.960 -0.028 0.000 0.324 48 G C -0.546 174.381 174.900 0.045 0.000 1.217 48 G CA -0.557 44.600 45.100 0.096 0.000 0.989 48 G HN 1.224 nan 8.290 nan 0.000 0.490 49 G N -1.458 107.360 108.800 0.031 0.000 2.340 49 G HA2 0.387 4.330 3.960 -0.028 0.000 0.299 49 G HA3 0.387 4.330 3.960 -0.028 0.000 0.299 49 G C -0.970 173.917 174.900 -0.021 0.000 1.291 49 G CA -1.003 44.093 45.100 -0.007 0.000 0.841 49 G HN 0.669 nan 8.290 nan 0.000 0.500 50 I N 1.355 121.897 120.570 -0.046 0.000 2.692 50 I HA 0.328 4.481 4.170 -0.028 0.000 0.284 50 I C 1.655 177.727 176.117 -0.075 0.000 1.159 50 I CA 1.957 63.222 61.300 -0.057 0.000 1.423 50 I CB 0.918 38.871 38.000 -0.077 0.000 1.380 50 I HN 1.522 nan 8.210 nan 0.000 0.580 51 G N 3.558 112.324 108.800 -0.056 0.000 2.284 51 G HA2 -0.091 3.852 3.960 -0.028 0.000 0.230 51 G HA3 -0.091 3.852 3.960 -0.028 0.000 0.230 51 G C 0.500 175.356 174.900 -0.073 0.000 1.021 51 G CA -0.108 44.958 45.100 -0.056 0.000 0.619 51 G HN 1.490 nan 8.290 nan 0.000 0.510 52 G N -0.735 108.026 108.800 -0.064 0.000 2.217 52 G HA2 0.543 4.486 3.960 -0.028 0.000 0.126 52 G HA3 0.543 4.486 3.960 -0.028 0.000 0.126 52 G C -0.350 174.548 174.900 -0.005 0.000 1.293 52 G CA 0.228 45.280 45.100 -0.079 0.000 1.219 52 G HN 1.854 nan 8.290 nan 0.000 0.477 53 F N 0.558 120.510 119.950 0.003 0.000 2.593 53 F HA 0.914 5.425 4.527 -0.027 0.000 0.320 53 F C -0.197 175.606 175.800 0.005 0.000 1.060 53 F CA -1.562 56.439 58.000 0.002 0.000 0.940 53 F CB 1.551 40.554 39.000 0.005 0.000 1.268 53 F HN 0.888 nan 8.300 nan 0.000 0.475 54 I N -0.693 120.051 120.570 0.291 0.000 2.769 54 I HA 0.554 4.707 4.170 -0.028 0.000 0.298 54 I C -1.275 174.966 176.117 0.207 0.000 1.128 54 I CA -1.187 60.228 61.300 0.191 0.000 1.031 54 I CB 2.492 40.529 38.000 0.062 0.000 1.235 54 I HN 0.505 nan 8.210 nan 0.000 0.423 55 K N 4.108 124.611 120.400 0.172 0.000 2.205 55 K HA 0.619 4.922 4.320 -0.028 0.000 0.279 55 K C -0.475 176.165 176.600 0.067 0.000 1.027 55 K CA -0.480 55.879 56.287 0.120 0.000 0.932 55 K CB 2.249 34.818 32.500 0.115 0.000 1.032 55 K HN 0.646 nan 8.250 nan 0.000 0.466 56 V N -0.213 119.736 119.914 0.059 0.000 3.160 56 V HA 0.580 4.683 4.120 -0.028 0.000 0.310 56 V C -0.761 175.352 176.094 0.032 0.000 1.181 56 V CA -1.341 60.975 62.300 0.026 0.000 1.047 56 V CB 2.045 33.891 31.823 0.039 0.000 1.068 56 V HN 0.676 nan 8.190 nan 0.000 0.441 57 R N 1.480 121.959 120.500 -0.035 0.000 2.294 57 R HA 0.475 4.798 4.340 -0.028 0.000 0.319 57 R C -0.722 175.642 176.300 0.107 0.000 0.984 57 R CA -0.447 55.626 56.100 -0.044 0.000 0.861 57 R CB 1.841 31.756 30.300 -0.642 0.000 1.104 57 R HN 0.887 nan 8.270 nan 0.000 0.451 58 Q N 3.495 123.381 119.800 0.142 0.000 2.360 58 Q HA 0.179 4.502 4.340 -0.028 0.000 0.254 58 Q C -1.392 174.629 176.000 0.035 0.000 0.975 58 Q CA -0.422 55.449 55.803 0.114 0.000 0.912 58 Q CB 0.619 29.409 28.738 0.087 0.000 1.212 58 Q HN 0.489 nan 8.270 nan 0.000 0.452 59 Y N 2.723 123.094 120.300 0.118 0.000 2.335 59 Y HA 0.285 4.818 4.550 -0.028 0.000 0.339 59 Y C -0.017 175.925 175.900 0.069 0.000 0.987 59 Y CA -0.638 57.529 58.100 0.111 0.000 1.140 59 Y CB 1.185 39.694 38.460 0.082 0.000 1.173 59 Y HN 0.542 nan 8.280 nan 0.000 0.486 60 D N 2.557 123.058 120.400 0.168 0.000 2.268 60 D HA 0.148 4.771 4.640 -0.028 0.000 0.249 60 D C -0.064 176.300 176.300 0.106 0.000 1.008 60 D CA -0.310 53.756 54.000 0.110 0.000 0.939 60 D CB 1.353 42.192 40.800 0.065 0.000 1.170 60 D HN 0.445 nan 8.370 nan 0.000 0.468 61 Q N 0.253 120.099 119.800 0.077 0.000 2.475 61 Q HA -0.209 4.114 4.340 -0.028 0.000 0.280 61 Q C -0.466 175.575 176.000 0.068 0.000 1.234 61 Q CA 0.449 56.291 55.803 0.064 0.000 0.873 61 Q CB -1.424 27.348 28.738 0.057 0.000 1.256 61 Q HN 0.581 nan 8.270 nan 0.000 0.475 62 I N 0.479 121.092 120.570 0.071 0.000 2.365 62 I HA 0.240 4.393 4.170 -0.028 0.000 0.291 62 I C 0.137 176.272 176.117 0.029 0.000 1.004 62 I CA -0.915 60.418 61.300 0.055 0.000 1.311 62 I CB 0.582 38.612 38.000 0.051 0.000 1.401 62 I HN 0.164 nan 8.210 nan 0.000 0.491 63 L N 9.324 130.560 121.223 0.021 0.000 2.360 63 L HA 0.488 4.811 4.340 -0.028 0.000 0.276 63 L C -0.786 176.086 176.870 0.003 0.000 1.121 63 L CA 0.421 55.270 54.840 0.015 0.000 0.845 63 L CB 0.829 42.897 42.059 0.016 0.000 1.143 63 L HN 0.604 nan 8.230 nan 0.000 0.452 64 I N 4.017 124.589 120.570 0.004 0.000 2.686 64 I HA 0.424 4.577 4.170 -0.028 0.000 0.295 64 I C -1.240 174.882 176.117 0.007 0.000 1.114 64 I CA -0.524 60.773 61.300 -0.005 0.000 1.038 64 I CB 1.926 39.916 38.000 -0.017 0.000 1.238 64 I HN 0.784 nan 8.210 nan 0.000 0.420 65 E N 7.815 128.021 120.200 0.010 0.000 2.145 65 E HA 0.448 4.781 4.350 -0.028 0.000 0.262 65 E C -1.456 175.164 176.600 0.034 0.000 0.883 65 E CA -0.619 55.800 56.400 0.031 0.000 0.748 65 E CB 1.229 30.945 29.700 0.027 0.000 1.140 65 E HN 0.555 nan 8.360 nan 0.000 0.417 66 I N 4.784 125.385 120.570 0.052 0.000 2.337 66 I HA 0.165 4.318 4.170 -0.028 0.000 0.285 66 I C 0.001 176.201 176.117 0.138 0.000 1.041 66 I CA -0.723 60.593 61.300 0.026 0.000 1.199 66 I CB 1.009 38.960 38.000 -0.080 0.000 1.370 66 I HN 0.742 nan 8.210 nan 0.000 0.470 67 C N 5.622 125.007 119.300 0.142 0.000 4.235 67 C HA -0.184 4.259 4.460 -0.028 0.000 0.301 67 C C 1.670 176.841 174.990 0.301 0.000 1.409 67 C CA 0.849 60.006 59.018 0.232 0.000 2.024 67 C CB -2.244 25.708 27.740 0.353 0.000 1.286 67 C HN 1.262 nan 8.230 nan 0.000 0.746 68 G N -1.041 107.862 108.800 0.173 0.000 2.268 68 G HA2 -0.249 3.694 3.960 -0.028 0.000 0.240 68 G HA3 -0.249 3.694 3.960 -0.028 0.000 0.240 68 G C -0.250 174.667 174.900 0.027 0.000 1.010 68 G CA 0.600 45.746 45.100 0.076 0.000 0.618 68 G HN 0.895 nan 8.290 nan 0.000 0.516 69 H N 1.812 120.935 119.070 0.089 0.000 2.690 69 H HA 0.571 5.110 4.556 -0.028 0.000 0.314 69 H C 0.623 175.973 175.328 0.038 0.000 1.069 69 H CA 0.139 56.233 56.048 0.078 0.000 1.436 69 H CB 0.790 30.626 29.762 0.123 0.000 1.462 69 H HN 0.316 nan 8.280 nan 0.000 0.511 70 K N 1.999 122.464 120.400 0.109 0.000 2.218 70 K HA 0.704 5.007 4.320 -0.028 0.000 0.276 70 K C -0.479 176.161 176.600 0.066 0.000 1.022 70 K CA -0.594 55.733 56.287 0.067 0.000 0.946 70 K CB 1.289 33.813 32.500 0.040 0.000 1.000 70 K HN 0.692 nan 8.250 nan 0.000 0.468 71 A N 2.945 125.790 122.820 0.041 0.000 2.589 71 A HA 0.619 4.922 4.320 -0.028 0.000 0.296 71 A C -1.304 176.293 177.584 0.021 0.000 1.062 71 A CA -0.766 51.288 52.037 0.028 0.000 0.686 71 A CB 1.050 20.054 19.000 0.006 0.000 1.282 71 A HN 0.642 nan 8.150 nan 0.000 0.404 72 I N 1.135 121.720 120.570 0.025 0.000 2.498 72 I HA 0.731 4.884 4.170 -0.028 0.000 0.290 72 I C 0.573 176.707 176.117 0.028 0.000 1.032 72 I CA -0.201 61.116 61.300 0.028 0.000 1.073 72 I CB 2.318 40.339 38.000 0.034 0.000 1.251 72 I HN 1.061 nan 8.210 nan 0.000 0.426 73 G N 3.197 112.015 108.800 0.030 0.000 2.341 73 G HA2 0.279 4.222 3.960 -0.028 0.000 0.299 73 G HA3 0.279 4.222 3.960 -0.028 0.000 0.299 73 G C -1.353 173.574 174.900 0.044 0.000 1.274 73 G CA -0.491 44.628 45.100 0.032 0.000 0.853 73 G HN 0.345 nan 8.290 nan 0.000 0.493 74 T N 0.177 114.758 114.554 0.044 0.000 2.869 74 T HA 0.557 4.890 4.350 -0.028 0.000 0.295 74 T C -0.352 174.383 174.700 0.058 0.000 0.987 74 T CA -0.036 62.103 62.100 0.065 0.000 1.109 74 T CB 1.416 70.317 68.868 0.056 0.000 0.932 74 T HN 0.562 nan 8.240 nan 0.000 0.518 75 V N 4.634 124.605 119.914 0.095 0.000 2.638 75 V HA 0.464 4.567 4.120 -0.028 0.000 0.306 75 V C -0.472 175.697 176.094 0.125 0.000 1.052 75 V CA -0.873 61.470 62.300 0.070 0.000 0.885 75 V CB 1.868 33.707 31.823 0.027 0.000 0.999 75 V HN 0.707 nan 8.190 nan 0.000 0.424 76 L N 4.947 126.217 121.223 0.078 0.000 2.317 76 L HA 0.704 5.027 4.340 -0.028 0.000 0.281 76 L C -0.774 176.128 176.870 0.054 0.000 1.024 76 L CA -0.855 54.040 54.840 0.092 0.000 0.810 76 L CB 1.941 44.034 42.059 0.057 0.000 1.240 76 L HN 0.327 nan 8.230 nan 0.000 0.427 77 V N 2.044 121.998 119.914 0.066 0.000 2.409 77 V HA 0.907 5.010 4.120 -0.028 0.000 0.291 77 V C 0.337 176.412 176.094 -0.032 0.000 1.020 77 V CA -0.251 62.045 62.300 -0.008 0.000 0.848 77 V CB 1.227 33.026 31.823 -0.040 0.000 0.990 77 V HN 1.005 nan 8.190 nan 0.000 0.430 78 G N 4.806 113.585 108.800 -0.036 0.000 2.561 78 G HA2 0.501 4.445 3.960 -0.028 0.000 0.310 78 G HA3 0.501 4.445 3.960 -0.028 0.000 0.310 78 G C -3.001 171.883 174.900 -0.027 0.000 1.292 78 G CA -0.559 44.521 45.100 -0.033 0.000 0.811 78 G HN 0.381 nan 8.290 nan 0.000 0.482 79 P HA 0.147 nan 4.420 nan 0.000 0.238 79 P C 0.222 177.512 177.300 -0.017 0.000 1.714 79 P CA 0.401 63.492 63.100 -0.014 0.000 0.908 79 P CB -0.325 31.372 31.700 -0.006 0.000 1.893 80 T N 1.937 116.478 114.554 -0.023 0.000 2.856 80 T HA 0.259 4.592 4.350 -0.028 0.000 0.292 80 T C -1.031 173.649 174.700 -0.034 0.000 0.980 80 T CA -1.890 60.191 62.100 -0.031 0.000 1.091 80 T CB 0.732 69.581 68.868 -0.033 0.000 0.936 80 T HN 0.076 nan 8.240 nan 0.000 0.503 81 P HA 0.122 nan 4.420 nan 0.000 0.233 81 P C -0.276 177.002 177.300 -0.038 0.000 1.167 81 P CA 0.305 63.382 63.100 -0.038 0.000 0.770 81 P CB 0.256 31.919 31.700 -0.061 0.000 0.837 82 V N 0.338 120.226 119.914 -0.044 0.000 2.932 82 V HA 0.224 4.327 4.120 -0.028 0.000 0.307 82 V C -0.458 175.611 176.094 -0.043 0.000 1.147 82 V CA -1.036 61.239 62.300 -0.041 0.000 0.951 82 V CB 2.119 33.914 31.823 -0.046 0.000 1.031 82 V HN -0.097 nan 8.190 nan 0.000 0.426 83 N N 4.747 123.423 118.700 -0.041 0.000 2.475 83 N HA 0.485 5.208 4.740 -0.028 0.000 0.267 83 N C -0.514 174.966 175.510 -0.050 0.000 1.169 83 N CA 0.063 53.086 53.050 -0.044 0.000 0.947 83 N CB 1.142 39.602 38.487 -0.044 0.000 1.061 83 N HN 0.783 nan 8.380 nan 0.000 0.466 84 I N -1.151 119.387 120.570 -0.053 0.000 2.582 84 I HA 0.489 4.642 4.170 -0.028 0.000 0.292 84 I C -0.825 175.251 176.117 -0.068 0.000 1.066 84 I CA -1.013 60.250 61.300 -0.061 0.000 1.053 84 I CB 1.965 39.928 38.000 -0.060 0.000 1.241 84 I HN 0.046 nan 8.210 nan 0.000 0.421 85 I N 4.775 125.294 120.570 -0.085 0.000 2.297 85 I HA 0.434 4.588 4.170 -0.028 0.000 0.291 85 I C 0.968 177.021 176.117 -0.107 0.000 1.033 85 I CA 0.123 61.363 61.300 -0.101 0.000 1.253 85 I CB 0.633 38.553 38.000 -0.133 0.000 1.396 85 I HN 0.874 nan 8.210 nan 0.000 0.476 86 G N 5.632 114.376 108.800 -0.093 0.000 2.535 86 G HA2 0.341 4.284 3.960 -0.028 0.000 0.303 86 G HA3 0.341 4.284 3.960 -0.028 0.000 0.303 86 G C 0.914 175.743 174.900 -0.119 0.000 1.237 86 G CA -0.528 44.516 45.100 -0.093 0.000 0.986 86 G HN 0.587 nan 8.290 nan 0.000 0.494 87 R N 0.151 120.579 120.500 -0.119 0.000 2.127 87 R HA -0.156 4.167 4.340 -0.028 0.000 0.238 87 R C 2.445 178.636 176.300 -0.180 0.000 1.134 87 R CA 1.496 57.499 56.100 -0.161 0.000 0.975 87 R CB -0.198 30.020 30.300 -0.136 0.000 0.865 87 R HN 0.736 nan 8.270 nan 0.000 0.447 88 N N 1.174 119.804 118.700 -0.117 0.000 2.192 88 N HA -0.208 4.515 4.740 -0.028 0.000 0.188 88 N C 1.506 176.944 175.510 -0.120 0.000 1.013 88 N CA 1.528 54.521 53.050 -0.095 0.000 0.863 88 N CB -0.221 38.241 38.487 -0.042 0.000 0.990 88 N HN 0.316 nan 8.380 nan 0.000 0.430 89 L N -0.276 120.868 121.223 -0.131 0.000 2.425 89 L HA 0.220 4.543 4.340 -0.028 0.000 0.215 89 L C 2.440 179.195 176.870 -0.192 0.000 1.065 89 L CA -0.030 54.730 54.840 -0.133 0.000 0.842 89 L CB -0.110 41.887 42.059 -0.103 0.000 1.033 89 L HN -0.019 nan 8.230 nan 0.000 0.474 90 L N 0.237 121.323 121.223 -0.230 0.000 2.079 90 L HA -0.203 4.120 4.340 -0.028 0.000 0.210 90 L C 2.809 179.485 176.870 -0.324 0.000 1.081 90 L CA 2.021 56.696 54.840 -0.276 0.000 0.752 90 L CB -1.057 40.848 42.059 -0.256 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.612 110.671 114.554 -0.452 0.000 2.788 91 T HA -0.235 4.098 4.350 -0.028 0.000 0.268 91 T C 1.795 176.239 174.700 -0.428 0.000 1.044 91 T CA 0.934 62.585 62.100 -0.748 0.000 1.139 91 T CB -0.279 67.702 68.868 -1.479 0.000 0.867 91 T HN 0.342 nan 8.240 nan 0.000 0.454 92 Q N 0.845 120.495 119.800 -0.251 0.000 2.226 92 Q HA 0.044 4.367 4.340 -0.028 0.000 0.204 92 Q C 2.048 178.039 176.000 -0.015 0.000 0.975 92 Q CA 1.236 56.997 55.803 -0.070 0.000 0.866 92 Q CB -0.308 28.406 28.738 -0.039 0.000 0.915 92 Q HN 0.864 nan 8.270 nan 0.000 0.440 93 I N -4.251 116.275 120.570 -0.072 0.000 3.884 93 I HA 0.394 4.547 4.170 -0.028 0.000 0.330 93 I C 0.662 176.782 176.117 0.006 0.000 1.451 93 I CA 0.181 61.468 61.300 -0.021 0.000 1.165 93 I CB -0.070 37.839 38.000 -0.152 0.000 1.097 93 I HN 0.055 nan 8.210 nan 0.000 0.404 94 G N 2.365 111.169 108.800 0.006 0.000 2.305 94 G HA2 -0.341 3.602 3.960 -0.028 0.000 0.287 94 G HA3 -0.341 3.602 3.960 -0.028 0.000 0.287 94 G C -0.006 174.918 174.900 0.040 0.000 1.036 94 G CA 0.554 45.687 45.100 0.054 0.000 0.887 94 G HN 0.539 nan 8.290 nan 0.000 0.505 95 M N 1.828 121.395 119.600 -0.055 0.000 2.219 95 M HA 0.557 5.020 4.480 -0.028 0.000 0.353 95 M C 0.852 177.133 176.300 -0.032 0.000 1.304 95 M CA 0.754 56.028 55.300 -0.043 0.000 1.115 95 M CB 0.771 33.263 32.600 -0.180 0.000 1.664 95 M HN 0.700 nan 8.290 nan 0.000 0.459 96 T N 3.164 117.733 114.554 0.025 0.000 2.903 96 T HA 0.640 4.973 4.350 -0.028 0.000 0.299 96 T C -0.893 173.829 174.700 0.036 0.000 1.093 96 T CA -1.064 61.053 62.100 0.028 0.000 1.002 96 T CB 0.994 69.893 68.868 0.052 0.000 1.127 96 T HN 0.665 nan 8.240 nan 0.000 0.488 97 L N 2.385 123.633 121.223 0.041 0.000 2.307 97 L HA 0.560 4.883 4.340 -0.028 0.000 0.284 97 L C -0.560 176.363 176.870 0.088 0.000 1.023 97 L CA -0.893 53.985 54.840 0.063 0.000 0.810 97 L CB 1.135 43.236 42.059 0.071 0.000 1.231 97 L HN 0.737 nan 8.230 nan 0.000 0.423 98 N N 5.130 123.885 118.700 0.091 0.000 2.296 98 N HA 0.603 5.326 4.740 -0.028 0.000 0.294 98 N C -1.111 174.479 175.510 0.133 0.000 1.033 98 N CA -0.254 52.832 53.050 0.060 0.000 0.839 98 N CB 2.685 41.189 38.487 0.029 0.000 1.395 98 N HN 0.430 nan 8.380 nan 0.000 0.479 1002 Q N 1.238 120.957 119.800 -0.135 0.000 2.222 1002 Q HA 0.700 5.023 4.340 -0.028 0.000 0.252 1002 Q C -1.159 174.832 176.000 -0.016 0.000 0.926 1002 Q CA -0.733 55.036 55.803 -0.055 0.000 0.899 1002 Q CB 1.478 30.206 28.738 -0.016 0.000 1.250 1002 Q HN 0.175 nan 8.270 nan 0.000 0.441 1003 V N 3.039 122.972 119.914 0.030 0.000 2.569 1003 V HA 0.295 4.398 4.120 -0.028 0.000 0.301 1003 V C -0.025 176.111 176.094 0.071 0.000 1.044 1003 V CA -0.799 61.538 62.300 0.062 0.000 0.874 1003 V CB 1.618 33.496 31.823 0.092 0.000 1.002 1003 V HN 1.033 nan 8.190 nan 0.000 0.424 1004 T N 2.300 116.919 114.554 0.108 0.000 2.788 1004 T HA 0.609 4.942 4.350 -0.028 0.000 0.280 1004 T C 0.368 175.097 174.700 0.048 0.000 0.984 1004 T CA -0.440 61.735 62.100 0.127 0.000 0.972 1004 T CB 1.045 70.126 68.868 0.354 0.000 1.039 1004 T HN 0.394 nan 8.240 nan 0.000 0.530 1005 L N -0.201 120.941 121.223 -0.135 0.000 3.017 1005 L HA 0.332 4.655 4.340 -0.028 0.000 0.255 1005 L C 0.789 177.510 176.870 -0.249 0.000 1.247 1005 L CA -0.533 54.196 54.840 -0.185 0.000 1.038 1005 L CB -0.216 41.707 42.059 -0.227 0.000 1.380 1005 L HN 0.750 nan 8.230 nan 0.000 0.548 1006 W N 0.329 121.630 121.300 0.001 0.000 2.519 1006 W HA 0.025 4.668 4.660 -0.028 0.000 0.266 1006 W C 1.071 177.590 176.519 0.000 0.000 1.253 1006 W CA 0.175 57.520 57.345 0.001 0.000 1.274 1006 W CB 0.016 29.478 29.460 0.003 0.000 1.114 1006 W HN 0.205 nan 8.180 nan 0.000 0.596 1007 Q N -0.458 119.444 119.800 0.169 0.000 2.458 1007 Q HA 0.395 4.718 4.340 -0.028 0.000 0.282 1007 Q C -0.131 175.897 176.000 0.046 0.000 1.106 1007 Q CA -1.199 54.664 55.803 0.101 0.000 0.814 1007 Q CB 1.807 30.607 28.738 0.103 0.000 1.425 1007 Q HN -0.175 nan 8.270 nan 0.000 0.437 1008 R N 2.204 122.721 120.500 0.029 0.000 2.522 1008 R HA 0.071 4.394 4.340 -0.028 0.000 0.284 1008 R C -1.999 174.310 176.300 0.015 0.000 1.032 1008 R CA -0.984 55.120 56.100 0.008 0.000 1.049 1008 R CB -0.041 30.261 30.300 0.003 0.000 0.956 1008 R HN 0.299 nan 8.270 nan 0.000 0.422 1009 P HA 0.060 nan 4.420 nan 0.000 0.252 1009 P C -0.613 176.693 177.300 0.009 0.000 1.727 1009 P CA 0.231 63.342 63.100 0.018 0.000 1.134 1009 P CB 0.142 31.846 31.700 0.006 0.000 1.876 1010 L N 3.295 124.530 121.223 0.020 0.000 2.375 1010 L HA 0.556 4.879 4.340 -0.028 0.000 0.271 1010 L C 0.918 177.803 176.870 0.024 0.000 1.107 1010 L CA -0.876 53.970 54.840 0.010 0.000 0.806 1010 L CB 1.498 43.565 42.059 0.012 0.000 1.146 1010 L HN 0.138 nan 8.230 nan 0.000 0.447 1011 V N -1.402 118.515 119.914 0.004 0.000 3.130 1011 V HA 0.600 4.703 4.120 -0.028 0.000 0.310 1011 V C -0.319 175.780 176.094 0.008 0.000 1.158 1011 V CA -0.616 61.695 62.300 0.018 0.000 1.029 1011 V CB 1.900 33.703 31.823 -0.032 0.000 1.057 1011 V HN 0.665 nan 8.190 nan 0.000 0.436 1012 T N 4.203 118.774 114.554 0.028 0.000 2.799 1012 T HA 0.743 5.076 4.350 -0.028 0.000 0.286 1012 T C -0.100 174.605 174.700 0.009 0.000 0.973 1012 T CA -0.041 62.070 62.100 0.017 0.000 1.035 1012 T CB 0.697 69.582 68.868 0.029 0.000 0.932 1012 T HN 0.965 nan 8.240 nan 0.000 0.469 1013 I N -0.184 120.382 120.570 -0.008 0.000 2.892 1013 I HA 0.772 4.925 4.170 -0.028 0.000 0.306 1013 I C -0.800 175.308 176.117 -0.015 0.000 1.078 1013 I CA -1.232 60.058 61.300 -0.016 0.000 1.032 1013 I CB 2.342 40.320 38.000 -0.037 0.000 1.229 1013 I HN 0.374 nan 8.210 nan 0.000 0.435 1014 K N 5.442 125.833 120.400 -0.015 0.000 2.463 1014 K HA 0.704 5.007 4.320 -0.028 0.000 0.255 1014 K C -1.950 174.634 176.600 -0.026 0.000 0.942 1014 K CA -0.657 55.620 56.287 -0.017 0.000 0.814 1014 K CB 2.216 34.712 32.500 -0.008 0.000 1.122 1014 K HN 0.853 nan 8.250 nan 0.000 0.425 1015 I N 2.355 122.902 120.570 -0.038 0.000 2.722 1015 I HA 0.339 4.492 4.170 -0.028 0.000 0.292 1015 I C 0.290 176.370 176.117 -0.062 0.000 1.267 1015 I CA 0.069 61.338 61.300 -0.052 0.000 1.036 1015 I CB 1.943 39.902 38.000 -0.068 0.000 1.281 1015 I HN 0.878 nan 8.210 nan 0.000 0.423 1016 G N 4.448 113.210 108.800 -0.063 0.000 2.225 1016 G HA2 -0.146 3.797 3.960 -0.028 0.000 0.267 1016 G HA3 -0.146 3.797 3.960 -0.028 0.000 0.267 1016 G C 1.070 175.944 174.900 -0.043 0.000 1.024 1016 G CA 0.632 45.693 45.100 -0.065 0.000 0.784 1016 G HN 2.144 nan 8.290 nan 0.000 0.507 1017 G N -2.131 106.651 108.800 -0.031 0.000 2.184 1017 G HA2 -0.241 3.702 3.960 -0.028 0.000 0.264 1017 G HA3 -0.241 3.702 3.960 -0.028 0.000 0.264 1017 G C 0.241 175.127 174.900 -0.023 0.000 0.975 1017 G CA 1.329 46.416 45.100 -0.022 0.000 0.642 1017 G HN 1.236 nan 8.290 nan 0.000 0.536 1018 Q N -0.650 119.131 119.800 -0.031 0.000 2.301 1018 Q HA 0.766 5.090 4.340 -0.028 0.000 0.267 1018 Q C 0.081 176.065 176.000 -0.027 0.000 1.035 1018 Q CA -0.804 54.981 55.803 -0.029 0.000 0.856 1018 Q CB 1.920 30.635 28.738 -0.038 0.000 1.337 1018 Q HN 0.311 nan 8.270 nan 0.000 0.450 1019 L N 1.768 122.979 121.223 -0.021 0.000 2.309 1019 L HA 0.582 4.905 4.340 -0.028 0.000 0.282 1019 L C -0.314 176.545 176.870 -0.020 0.000 1.036 1019 L CA -0.425 54.405 54.840 -0.017 0.000 0.806 1019 L CB 1.018 43.072 42.059 -0.009 0.000 1.220 1019 L HN 0.503 nan 8.230 nan 0.000 0.429 1020 K N 1.857 122.245 120.400 -0.021 0.000 2.522 1020 K HA 0.504 4.807 4.320 -0.028 0.000 0.275 1020 K C -1.353 175.235 176.600 -0.019 0.000 1.006 1020 K CA -0.941 55.332 56.287 -0.023 0.000 0.890 1020 K CB 2.563 35.043 32.500 -0.033 0.000 1.475 1020 K HN 0.442 nan 8.250 nan 0.000 0.441 1021 E N 0.392 120.580 120.200 -0.019 0.000 2.191 1021 E HA 0.653 4.987 4.350 -0.028 0.000 0.274 1021 E C -1.268 175.317 176.600 -0.026 0.000 0.948 1021 E CA -0.857 55.533 56.400 -0.016 0.000 0.802 1021 E CB 2.023 31.718 29.700 -0.009 0.000 1.137 1021 E HN 0.559 nan 8.360 nan 0.000 0.397 1022 A N 2.210 125.011 122.820 -0.031 0.000 2.566 1022 A HA 0.577 4.880 4.320 -0.028 0.000 0.292 1022 A C -1.746 175.810 177.584 -0.046 0.000 1.112 1022 A CA -0.702 51.309 52.037 -0.043 0.000 0.707 1022 A CB 1.238 20.203 19.000 -0.057 0.000 1.302 1022 A HN 0.451 nan 8.150 nan 0.000 0.409 1023 L N 1.149 122.341 121.223 -0.051 0.000 2.282 1023 L HA 0.531 4.854 4.340 -0.028 0.000 0.288 1023 L C -0.721 176.105 176.870 -0.074 0.000 1.033 1023 L CA -0.299 54.510 54.840 -0.052 0.000 0.807 1023 L CB 0.759 42.792 42.059 -0.044 0.000 1.209 1023 L HN 0.587 nan 8.230 nan 0.000 0.423 1024 L N 5.105 126.279 121.223 -0.082 0.000 2.456 1024 L HA 0.211 4.535 4.340 -0.028 0.000 0.277 1024 L C -0.290 176.526 176.870 -0.091 0.000 1.124 1024 L CA 0.079 54.851 54.840 -0.113 0.000 0.880 1024 L CB 0.134 42.117 42.059 -0.125 0.000 1.192 1024 L HN 0.593 nan 8.230 nan 0.000 0.463 1025 D N 2.253 122.596 120.400 -0.095 0.000 2.464 1025 D HA 0.092 4.715 4.640 -0.028 0.000 0.243 1025 D C 1.266 177.512 176.300 -0.089 0.000 1.104 1025 D CA -0.347 53.602 54.000 -0.084 0.000 0.883 1025 D CB 1.378 42.132 40.800 -0.076 0.000 1.050 1025 D HN 0.580 nan 8.370 nan 0.000 0.524 1026 T N -0.275 114.227 114.554 -0.086 0.000 3.007 1026 T HA -0.016 4.317 4.350 -0.028 0.000 0.270 1026 T C 1.712 176.366 174.700 -0.076 0.000 1.107 1026 T CA 0.744 62.793 62.100 -0.085 0.000 1.118 1026 T CB 0.065 68.887 68.868 -0.077 0.000 0.889 1026 T HN 0.295 nan 8.240 nan 0.000 0.506 1027 G N 0.676 109.431 108.800 -0.074 0.000 2.880 1027 G HA2 0.487 4.430 3.960 -0.028 0.000 0.209 1027 G HA3 0.487 4.430 3.960 -0.028 0.000 0.209 1027 G C 0.468 175.328 174.900 -0.067 0.000 1.157 1027 G CA 0.050 45.109 45.100 -0.068 0.000 0.779 1027 G HN 0.821 nan 8.290 nan 0.000 0.539 1028 A N 0.413 123.191 122.820 -0.070 0.000 2.276 1028 A HA 0.547 4.850 4.320 -0.028 0.000 0.316 1028 A C 0.600 178.146 177.584 -0.065 0.000 1.229 1028 A CA -0.476 51.520 52.037 -0.068 0.000 0.851 1028 A CB 0.916 19.874 19.000 -0.069 0.000 1.165 1028 A HN 0.034 nan 8.150 nan 0.000 0.513 1029 D N 0.825 121.193 120.400 -0.054 0.000 2.149 1029 D HA -0.021 4.602 4.640 -0.028 0.000 0.201 1029 D C -0.033 176.241 176.300 -0.043 0.000 0.972 1029 D CA 1.438 55.412 54.000 -0.044 0.000 0.835 1029 D CB 0.211 40.994 40.800 -0.028 0.000 0.966 1029 D HN 0.599 nan 8.370 nan 0.000 0.476 1030 D N -0.505 119.871 120.400 -0.041 0.000 2.392 1030 D HA 0.288 4.911 4.640 -0.028 0.000 0.246 1030 D C -0.279 175.995 176.300 -0.043 0.000 1.013 1030 D CA -0.275 53.705 54.000 -0.033 0.000 0.993 1030 D CB 1.321 42.111 40.800 -0.016 0.000 1.219 1030 D HN -0.273 nan 8.370 nan 0.000 0.538 1031 T N 0.463 114.996 114.554 -0.035 0.000 2.767 1031 T HA 0.478 4.811 4.350 -0.028 0.000 0.284 1031 T C -0.307 174.375 174.700 -0.029 0.000 0.973 1031 T CA -0.500 61.574 62.100 -0.042 0.000 0.996 1031 T CB 0.855 69.696 68.868 -0.045 0.000 0.927 1031 T HN 0.019 nan 8.240 nan 0.000 0.456 1032 V N 5.515 125.407 119.914 -0.037 0.000 2.483 1032 V HA 0.534 4.637 4.120 -0.028 0.000 0.297 1032 V C -0.435 175.635 176.094 -0.040 0.000 1.027 1032 V CA -0.865 61.417 62.300 -0.031 0.000 0.855 1032 V CB 1.531 33.334 31.823 -0.033 0.000 0.995 1032 V HN 0.723 nan 8.190 nan 0.000 0.424 1033 L N 2.942 124.140 121.223 -0.041 0.000 2.342 1033 L HA 0.611 4.934 4.340 -0.028 0.000 0.271 1033 L C 0.332 177.172 176.870 -0.051 0.000 1.008 1033 L CA -0.807 54.002 54.840 -0.052 0.000 0.818 1033 L CB 2.196 44.215 42.059 -0.067 0.000 1.296 1033 L HN 0.592 nan 8.230 nan 0.000 0.427 1034 E N 0.752 120.923 120.200 -0.049 0.000 2.418 1034 E HA -0.006 4.327 4.350 -0.028 0.000 0.261 1034 E C -0.381 176.184 176.600 -0.058 0.000 1.070 1034 E CA -0.301 56.071 56.400 -0.046 0.000 0.931 1034 E CB 0.575 30.253 29.700 -0.038 0.000 0.954 1034 E HN 0.375 nan 8.360 nan 0.000 0.439 1035 E N 2.628 122.794 120.200 -0.057 0.000 2.708 1035 E HA -0.094 4.239 4.350 -0.028 0.000 0.260 1035 E C -0.704 175.853 176.600 -0.072 0.000 0.937 1035 E CA 1.006 57.365 56.400 -0.069 0.000 0.953 1035 E CB 0.081 29.746 29.700 -0.059 0.000 0.915 1035 E HN 0.454 nan 8.360 nan 0.000 0.487 1036 M N 1.424 120.968 119.600 -0.093 0.000 2.732 1036 M HA 0.343 4.806 4.480 -0.028 0.000 0.272 1036 M C -0.938 175.296 176.300 -0.110 0.000 1.203 1036 M CA -0.929 54.316 55.300 -0.093 0.000 0.841 1036 M CB 1.603 34.142 32.600 -0.102 0.000 1.685 1036 M HN 0.216 nan 8.290 nan 0.000 0.492 1037 S N 1.395 117.042 115.700 -0.088 0.000 2.448 1037 S HA 0.620 5.073 4.470 -0.028 0.000 0.279 1037 S C -1.137 173.390 174.600 -0.121 0.000 1.195 1037 S CA -0.454 57.700 58.200 -0.076 0.000 1.051 1037 S CB 0.013 63.188 63.200 -0.041 0.000 0.948 1037 S HN 0.534 nan 8.310 nan 0.000 0.493 1038 L N 7.600 128.727 121.223 -0.160 0.000 2.386 1038 L HA 0.682 5.005 4.340 -0.028 0.000 0.271 1038 L C -2.160 174.677 176.870 -0.055 0.000 0.993 1038 L CA -1.724 52.958 54.840 -0.264 0.000 0.819 1038 L CB 1.968 43.545 42.059 -0.803 0.000 1.294 1038 L HN 0.518 nan 8.230 nan 0.000 0.414 1039 P HA 0.581 nan 4.420 nan 0.000 0.277 1039 P C -0.105 177.324 177.300 0.215 0.000 1.240 1039 P CA 0.136 63.294 63.100 0.096 0.000 0.798 1039 P CB 1.122 32.851 31.700 0.049 0.000 0.979 1040 G N 0.413 109.347 108.800 0.222 0.000 2.631 1040 G HA2 -0.117 3.826 3.960 -0.028 0.000 0.504 1040 G HA3 -0.117 3.826 3.960 -0.028 0.000 0.504 1040 G C -0.981 174.086 174.900 0.279 0.000 1.306 1040 G CA -0.623 44.620 45.100 0.238 0.000 0.897 1040 G HN 0.840 nan 8.290 nan 0.000 0.520 1041 R N -0.238 120.352 120.500 0.150 0.000 2.536 1041 R HA 0.716 5.039 4.340 -0.028 0.000 0.279 1041 R C 0.163 176.410 176.300 -0.088 0.000 1.001 1041 R CA -0.568 55.533 56.100 0.003 0.000 1.027 1041 R CB 0.720 30.972 30.300 -0.081 0.000 1.096 1041 R HN 0.948 nan 8.270 nan 0.000 0.502 1042 W N 1.448 122.530 121.300 -0.363 0.000 3.032 1042 W HA 0.519 5.174 4.660 -0.009 0.000 0.341 1042 W C -1.665 174.692 176.519 -0.271 0.000 1.202 1042 W CA -1.098 55.928 57.345 -0.532 0.000 1.132 1042 W CB 0.729 29.574 29.460 -1.025 0.000 1.465 1042 W HN 0.360 nan 8.180 nan 0.000 0.576 1043 K N 1.347 121.750 120.400 0.004 0.000 2.378 1043 K HA 0.418 4.722 4.320 -0.028 0.000 0.252 1043 K C -2.643 174.064 176.600 0.179 0.000 0.931 1043 K CA -1.758 54.495 56.287 -0.056 0.000 0.794 1043 K CB 2.608 35.073 32.500 -0.058 0.000 1.181 1043 K HN -0.093 nan 8.250 nan 0.000 0.425 1044 P HA -0.007 nan 4.420 nan 0.000 0.266 1044 P C -1.125 176.256 177.300 0.135 0.000 1.195 1044 P CA 0.183 63.422 63.100 0.233 0.000 0.768 1044 P CB 0.497 32.282 31.700 0.141 0.000 0.838 1045 K N 2.390 122.868 120.400 0.131 0.000 2.578 1045 K HA 0.471 4.774 4.320 -0.028 0.000 0.269 1045 K C -1.556 175.101 176.600 0.095 0.000 0.941 1045 K CA -0.586 55.757 56.287 0.094 0.000 0.847 1045 K CB 1.302 33.855 32.500 0.088 0.000 1.397 1045 K HN 0.348 nan 8.250 nan 0.000 0.422 1046 M N 4.914 124.575 119.600 0.102 0.000 2.456 1046 M HA 0.542 5.005 4.480 -0.028 0.000 0.324 1046 M C -0.454 175.956 176.300 0.184 0.000 1.124 1046 M CA -1.019 54.368 55.300 0.144 0.000 0.959 1046 M CB 1.696 34.386 32.600 0.150 0.000 1.692 1046 M HN 0.543 nan 8.290 nan 0.000 0.444 1047 I N -0.992 119.680 120.570 0.170 0.000 2.730 1047 I HA 0.941 5.094 4.170 -0.028 0.000 0.298 1047 I C -0.226 175.803 176.117 -0.147 0.000 1.089 1047 I CA -0.840 60.496 61.300 0.060 0.000 1.041 1047 I CB 2.029 40.024 38.000 -0.008 0.000 1.235 1047 I HN 0.669 nan 8.210 nan 0.000 0.423 1048 G N 1.988 110.449 108.800 -0.564 0.000 2.511 1048 G HA2 0.819 4.763 3.960 -0.028 0.000 0.316 1048 G HA3 0.819 4.763 3.960 -0.028 0.000 0.316 1048 G C -0.476 174.064 174.900 -0.600 0.000 1.210 1048 G CA -0.445 43.864 45.100 -1.318 0.000 0.969 1048 G HN 1.170 nan 8.290 nan 0.000 0.492 1049 G N -1.664 106.822 108.800 -0.523 0.000 2.561 1049 G HA2 0.377 4.321 3.960 -0.028 0.000 0.310 1049 G HA3 0.377 4.321 3.960 -0.028 0.000 0.310 1049 G C 0.645 175.420 174.900 -0.208 0.000 1.292 1049 G CA -0.520 44.417 45.100 -0.271 0.000 0.811 1049 G HN 0.377 nan 8.290 nan 0.000 0.482 1050 I N 0.869 121.362 120.570 -0.128 0.000 2.194 1050 I HA -0.107 4.047 4.170 -0.028 0.000 0.246 1050 I C 2.639 178.710 176.117 -0.077 0.000 1.093 1050 I CA 2.409 63.658 61.300 -0.084 0.000 1.355 1050 I CB -1.035 36.935 38.000 -0.049 0.000 1.046 1050 I HN 0.607 nan 8.210 nan 0.000 0.413 1051 G N -0.825 107.924 108.800 -0.084 0.000 3.042 1051 G HA2 0.416 4.359 3.960 -0.028 0.000 0.212 1051 G HA3 0.416 4.359 3.960 -0.028 0.000 0.212 1051 G C 0.841 175.680 174.900 -0.102 0.000 1.166 1051 G CA 0.666 45.704 45.100 -0.103 0.000 0.767 1051 G HN 0.665 nan 8.290 nan 0.000 0.546 1052 G N -0.662 108.086 108.800 -0.087 0.000 2.217 1052 G HA2 0.165 4.108 3.960 -0.028 0.000 0.173 1052 G HA3 0.165 4.108 3.960 -0.028 0.000 0.173 1052 G C -1.130 173.738 174.900 -0.052 0.000 1.324 1052 G CA -0.841 44.284 45.100 0.041 0.000 1.225 1052 G HN 0.216 nan 8.290 nan 0.000 0.494 1053 F N 0.918 120.839 119.950 -0.049 0.000 2.593 1053 F HA 0.857 5.368 4.527 -0.027 0.000 0.320 1053 F C 0.592 176.373 175.800 -0.031 0.000 1.060 1053 F CA -0.655 57.325 58.000 -0.033 0.000 0.940 1053 F CB 2.072 41.057 39.000 -0.026 0.000 1.268 1053 F HN 0.680 nan 8.300 nan 0.000 0.475 1054 I N -1.208 119.454 120.570 0.153 0.000 2.769 1054 I HA 0.592 4.745 4.170 -0.028 0.000 0.298 1054 I C -1.387 174.782 176.117 0.087 0.000 1.128 1054 I CA -1.117 60.232 61.300 0.083 0.000 1.031 1054 I CB 2.453 40.469 38.000 0.026 0.000 1.235 1054 I HN 0.388 nan 8.210 nan 0.000 0.423 1055 K N 4.012 124.449 120.400 0.061 0.000 2.205 1055 K HA 0.629 4.932 4.320 -0.028 0.000 0.279 1055 K C -0.545 176.074 176.600 0.032 0.000 1.027 1055 K CA -0.623 55.698 56.287 0.058 0.000 0.932 1055 K CB 1.961 34.491 32.500 0.050 0.000 1.032 1055 K HN 0.594 nan 8.250 nan 0.000 0.466 1056 V N -0.275 119.663 119.914 0.039 0.000 3.102 1056 V HA 0.560 4.663 4.120 -0.028 0.000 0.312 1056 V C -0.815 175.286 176.094 0.011 0.000 1.135 1056 V CA -1.340 60.965 62.300 0.008 0.000 1.022 1056 V CB 1.971 33.807 31.823 0.023 0.000 1.056 1056 V HN 0.674 nan 8.190 nan 0.000 0.436 1057 R N 1.776 122.237 120.500 -0.065 0.000 2.294 1057 R HA 0.462 4.785 4.340 -0.028 0.000 0.319 1057 R C -0.650 175.696 176.300 0.076 0.000 0.984 1057 R CA -0.410 55.623 56.100 -0.112 0.000 0.861 1057 R CB 1.749 31.649 30.300 -0.667 0.000 1.104 1057 R HN 0.889 nan 8.270 nan 0.000 0.451 1058 Q N 3.375 123.253 119.800 0.130 0.000 2.303 1058 Q HA 0.212 4.535 4.340 -0.028 0.000 0.257 1058 Q C -1.452 174.585 176.000 0.061 0.000 0.941 1058 Q CA -0.457 55.424 55.803 0.129 0.000 0.931 1058 Q CB 0.770 29.570 28.738 0.104 0.000 1.215 1058 Q HN 0.483 nan 8.270 nan 0.000 0.437 1059 Y N 2.420 122.787 120.300 0.111 0.000 2.335 1059 Y HA 0.306 4.843 4.550 -0.021 0.000 0.338 1059 Y C -0.503 175.438 175.900 0.067 0.000 0.977 1059 Y CA -0.831 57.334 58.100 0.108 0.000 1.114 1059 Y CB 1.649 40.156 38.460 0.079 0.000 1.182 1059 Y HN 0.651 nan 8.280 nan 0.000 0.463 1060 D N 1.436 121.947 120.400 0.186 0.000 2.385 1060 D HA 0.258 4.881 4.640 -0.028 0.000 0.254 1060 D C -0.548 175.818 176.300 0.112 0.000 1.053 1060 D CA -0.258 53.813 54.000 0.119 0.000 0.992 1060 D CB 0.595 41.441 40.800 0.076 0.000 1.145 1060 D HN 0.331 nan 8.370 nan 0.000 0.523 1061 Q N -0.103 119.743 119.800 0.078 0.000 2.435 1061 Q HA -0.173 4.150 4.340 -0.028 0.000 0.312 1061 Q C -0.753 175.286 176.000 0.064 0.000 1.333 1061 Q CA 0.682 56.523 55.803 0.063 0.000 0.883 1061 Q CB -1.344 27.428 28.738 0.057 0.000 1.170 1061 Q HN 0.385 nan 8.270 nan 0.000 0.443 1062 I N 1.157 121.763 120.570 0.061 0.000 2.331 1062 I HA 0.218 4.371 4.170 -0.028 0.000 0.292 1062 I C 0.673 176.800 176.117 0.017 0.000 0.998 1062 I CA -1.174 60.149 61.300 0.040 0.000 1.267 1062 I CB 1.130 39.147 38.000 0.027 0.000 1.386 1062 I HN 0.217 nan 8.210 nan 0.000 0.476 1063 L N 8.660 129.889 121.223 0.011 0.000 2.360 1063 L HA 0.474 4.798 4.340 -0.028 0.000 0.276 1063 L C -0.515 176.351 176.870 -0.008 0.000 1.121 1063 L CA 0.479 55.322 54.840 0.006 0.000 0.845 1063 L CB 0.508 42.572 42.059 0.008 0.000 1.143 1063 L HN 0.543 nan 8.230 nan 0.000 0.452 1064 I N 4.049 124.615 120.570 -0.007 0.000 2.686 1064 I HA 0.420 4.573 4.170 -0.028 0.000 0.295 1064 I C -1.090 175.023 176.117 -0.006 0.000 1.114 1064 I CA -0.452 60.837 61.300 -0.017 0.000 1.038 1064 I CB 1.809 39.790 38.000 -0.031 0.000 1.238 1064 I HN 0.660 nan 8.210 nan 0.000 0.420 1065 E N 7.722 127.920 120.200 -0.003 0.000 2.145 1065 E HA 0.477 4.811 4.350 -0.028 0.000 0.270 1065 E C -1.174 175.435 176.600 0.014 0.000 0.906 1065 E CA -0.585 55.825 56.400 0.016 0.000 0.761 1065 E CB 2.382 32.092 29.700 0.017 0.000 1.116 1065 E HN 0.455 nan 8.360 nan 0.000 0.408 1066 I N 2.401 122.990 120.570 0.030 0.000 2.390 1066 I HA 0.146 4.299 4.170 -0.028 0.000 0.283 1066 I C -0.102 176.076 176.117 0.102 0.000 1.016 1066 I CA -0.719 60.575 61.300 -0.010 0.000 1.151 1066 I CB 1.160 39.080 38.000 -0.133 0.000 1.293 1066 I HN 0.701 nan 8.210 nan 0.000 0.458 1067 C N 5.689 125.065 119.300 0.128 0.000 4.056 1067 C HA -0.169 4.275 4.460 -0.028 0.000 0.302 1067 C C 1.679 176.872 174.990 0.339 0.000 1.356 1067 C CA 0.883 60.051 59.018 0.249 0.000 2.074 1067 C CB -2.330 25.652 27.740 0.403 0.000 1.328 1067 C HN 1.283 nan 8.230 nan 0.000 0.684 1068 G N -0.824 108.078 108.800 0.171 0.000 2.253 1068 G HA2 -0.256 3.687 3.960 -0.028 0.000 0.251 1068 G HA3 -0.256 3.687 3.960 -0.028 0.000 0.251 1068 G C -0.272 174.603 174.900 -0.042 0.000 0.998 1068 G CA 0.691 45.819 45.100 0.046 0.000 0.621 1068 G HN 0.900 nan 8.290 nan 0.000 0.524 1069 H N 1.350 120.467 119.070 0.078 0.000 2.562 1069 H HA 0.599 5.138 4.556 -0.028 0.000 0.314 1069 H C 0.492 175.832 175.328 0.021 0.000 1.079 1069 H CA -0.093 55.993 56.048 0.063 0.000 1.349 1069 H CB 0.920 30.741 29.762 0.099 0.000 1.432 1069 H HN 0.265 nan 8.280 nan 0.000 0.479 1070 K N 2.006 122.464 120.400 0.095 0.000 2.174 1070 K HA 0.714 5.017 4.320 -0.028 0.000 0.275 1070 K C -0.488 176.144 176.600 0.054 0.000 1.015 1070 K CA -0.600 55.720 56.287 0.055 0.000 0.933 1070 K CB 1.323 33.842 32.500 0.031 0.000 1.025 1070 K HN 0.698 nan 8.250 nan 0.000 0.463 1071 A N 3.066 125.903 122.820 0.029 0.000 2.587 1071 A HA 0.704 5.007 4.320 -0.028 0.000 0.293 1071 A C -1.296 176.296 177.584 0.014 0.000 1.087 1071 A CA -0.785 51.263 52.037 0.019 0.000 0.692 1071 A CB 1.132 20.129 19.000 -0.006 0.000 1.291 1071 A HN 0.646 nan 8.150 nan 0.000 0.407 1072 I N 0.690 121.271 120.570 0.018 0.000 2.533 1072 I HA 0.709 4.862 4.170 -0.028 0.000 0.290 1072 I C 0.472 176.603 176.117 0.023 0.000 1.056 1072 I CA -0.259 61.054 61.300 0.022 0.000 1.057 1072 I CB 2.380 40.398 38.000 0.030 0.000 1.240 1072 I HN 1.068 nan 8.210 nan 0.000 0.423 1073 G N 3.151 111.965 108.800 0.024 0.000 2.427 1073 G HA2 0.318 4.261 3.960 -0.028 0.000 0.306 1073 G HA3 0.318 4.261 3.960 -0.028 0.000 0.306 1073 G C -1.387 173.536 174.900 0.039 0.000 1.280 1073 G CA -0.453 44.663 45.100 0.027 0.000 0.837 1073 G HN 0.347 nan 8.290 nan 0.000 0.482 1074 T N 0.290 114.868 114.554 0.041 0.000 2.856 1074 T HA 0.556 4.889 4.350 -0.028 0.000 0.292 1074 T C -0.312 174.420 174.700 0.053 0.000 0.980 1074 T CA -0.071 62.066 62.100 0.062 0.000 1.091 1074 T CB 1.430 70.333 68.868 0.058 0.000 0.936 1074 T HN 0.546 nan 8.240 nan 0.000 0.503 1075 V N 4.826 124.792 119.914 0.087 0.000 2.588 1075 V HA 0.465 4.568 4.120 -0.028 0.000 0.304 1075 V C -0.387 175.778 176.094 0.118 0.000 1.042 1075 V CA -0.885 61.450 62.300 0.059 0.000 0.877 1075 V CB 1.710 33.536 31.823 0.006 0.000 0.996 1075 V HN 0.708 nan 8.190 nan 0.000 0.425 1076 L N 4.993 126.259 121.223 0.071 0.000 2.317 1076 L HA 0.716 5.039 4.340 -0.028 0.000 0.281 1076 L C -0.713 176.183 176.870 0.044 0.000 1.024 1076 L CA -0.840 54.051 54.840 0.086 0.000 0.810 1076 L CB 1.900 43.988 42.059 0.048 0.000 1.240 1076 L HN 0.325 nan 8.230 nan 0.000 0.427 1077 V N 2.010 121.958 119.914 0.057 0.000 2.448 1077 V HA 0.933 5.036 4.120 -0.028 0.000 0.295 1077 V C 0.351 176.421 176.094 -0.041 0.000 1.025 1077 V CA -0.203 62.089 62.300 -0.013 0.000 0.859 1077 V CB 1.283 33.085 31.823 -0.035 0.000 0.988 1077 V HN 1.014 nan 8.190 nan 0.000 0.431 1078 G N 4.898 113.670 108.800 -0.045 0.000 2.427 1078 G HA2 0.426 4.369 3.960 -0.028 0.000 0.306 1078 G HA3 0.426 4.369 3.960 -0.028 0.000 0.306 1078 G C -3.077 171.803 174.900 -0.035 0.000 1.280 1078 G CA -0.652 44.421 45.100 -0.045 0.000 0.837 1078 G HN 0.388 nan 8.290 nan 0.000 0.482 1079 P HA 0.145 nan 4.420 nan 0.000 0.301 1079 P C 0.363 177.654 177.300 -0.015 0.000 1.560 1079 P CA 0.527 63.617 63.100 -0.016 0.000 0.784 1079 P CB -0.167 31.529 31.700 -0.007 0.000 1.715 1080 T N 0.450 114.991 114.554 -0.022 0.000 2.884 1080 T HA 0.192 4.525 4.350 -0.028 0.000 0.298 1080 T C -1.523 173.166 174.700 -0.019 0.000 0.998 1080 T CA -1.930 60.156 62.100 -0.024 0.000 1.124 1080 T CB 0.493 69.342 68.868 -0.031 0.000 0.931 1080 T HN -0.024 nan 8.240 nan 0.000 0.531 1081 P HA 0.151 nan 4.420 nan 0.000 0.230 1081 P C -0.270 177.022 177.300 -0.013 0.000 1.158 1081 P CA 0.310 63.405 63.100 -0.008 0.000 0.769 1081 P CB 0.269 31.968 31.700 -0.001 0.000 0.807 1082 V N -1.108 118.793 119.914 -0.021 0.000 3.167 1082 V HA 0.279 4.382 4.120 -0.028 0.000 0.293 1082 V C -1.716 174.359 176.094 -0.033 0.000 1.379 1082 V CA -1.088 61.198 62.300 -0.025 0.000 1.019 1082 V CB 2.159 33.968 31.823 -0.023 0.000 1.115 1082 V HN -0.271 nan 8.190 nan 0.000 0.442 1083 N N 5.288 123.967 118.700 -0.035 0.000 2.475 1083 N HA 0.474 5.197 4.740 -0.028 0.000 0.267 1083 N C -0.401 175.080 175.510 -0.047 0.000 1.169 1083 N CA 0.202 53.227 53.050 -0.042 0.000 0.947 1083 N CB 0.829 39.289 38.487 -0.044 0.000 1.061 1083 N HN 0.765 nan 8.380 nan 0.000 0.466 1084 I N -1.001 119.538 120.570 -0.053 0.000 2.545 1084 I HA 0.503 4.656 4.170 -0.028 0.000 0.292 1084 I C -0.671 175.404 176.117 -0.070 0.000 1.040 1084 I CA -0.997 60.266 61.300 -0.061 0.000 1.068 1084 I CB 1.828 39.792 38.000 -0.059 0.000 1.251 1084 I HN 0.050 nan 8.210 nan 0.000 0.424 1085 I N 5.048 125.566 120.570 -0.087 0.000 2.297 1085 I HA 0.424 4.577 4.170 -0.028 0.000 0.291 1085 I C 0.948 177.000 176.117 -0.108 0.000 1.033 1085 I CA 0.143 61.381 61.300 -0.103 0.000 1.253 1085 I CB 0.681 38.600 38.000 -0.136 0.000 1.396 1085 I HN 0.882 nan 8.210 nan 0.000 0.476 1086 G N 5.665 114.407 108.800 -0.096 0.000 2.535 1086 G HA2 0.339 4.282 3.960 -0.028 0.000 0.303 1086 G HA3 0.339 4.282 3.960 -0.028 0.000 0.303 1086 G C 0.901 175.729 174.900 -0.119 0.000 1.237 1086 G CA -0.541 44.501 45.100 -0.096 0.000 0.986 1086 G HN 0.590 nan 8.290 nan 0.000 0.494 1087 R N 0.153 120.582 120.500 -0.119 0.000 2.159 1087 R HA -0.145 4.178 4.340 -0.028 0.000 0.237 1087 R C 2.307 178.504 176.300 -0.172 0.000 1.131 1087 R CA 1.430 57.436 56.100 -0.157 0.000 0.982 1087 R CB -0.147 30.074 30.300 -0.132 0.000 0.868 1087 R HN 0.713 nan 8.270 nan 0.000 0.453 1088 N N 1.055 119.687 118.700 -0.112 0.000 2.289 1088 N HA -0.180 4.543 4.740 -0.028 0.000 0.184 1088 N C 1.536 176.980 175.510 -0.111 0.000 1.016 1088 N CA 1.353 54.350 53.050 -0.088 0.000 0.872 1088 N CB -0.178 38.286 38.487 -0.038 0.000 0.973 1088 N HN 0.303 nan 8.380 nan 0.000 0.433 1089 L N -0.177 120.971 121.223 -0.125 0.000 2.425 1089 L HA 0.225 4.548 4.340 -0.028 0.000 0.215 1089 L C 2.409 179.166 176.870 -0.187 0.000 1.065 1089 L CA -0.001 54.762 54.840 -0.129 0.000 0.842 1089 L CB -0.100 41.895 42.059 -0.106 0.000 1.033 1089 L HN -0.018 nan 8.230 nan 0.000 0.474 1090 L N 0.177 121.267 121.223 -0.221 0.000 2.079 1090 L HA -0.206 4.117 4.340 -0.028 0.000 0.210 1090 L C 2.798 179.476 176.870 -0.320 0.000 1.081 1090 L CA 1.994 56.676 54.840 -0.264 0.000 0.752 1090 L CB -1.027 40.887 42.059 -0.241 0.000 0.896 1090 L HN 0.452 nan 8.230 nan 0.000 0.433 1091 T N -3.237 111.047 114.554 -0.450 0.000 2.788 1091 T HA -0.257 4.076 4.350 -0.028 0.000 0.268 1091 T C 1.755 176.185 174.700 -0.449 0.000 1.044 1091 T CA 1.157 62.794 62.100 -0.771 0.000 1.139 1091 T CB -0.350 67.678 68.868 -1.400 0.000 0.867 1091 T HN 0.394 nan 8.240 nan 0.000 0.454 1092 Q N 1.004 120.656 119.800 -0.247 0.000 2.224 1092 Q HA 0.084 4.407 4.340 -0.028 0.000 0.203 1092 Q C 2.224 178.210 176.000 -0.023 0.000 0.970 1092 Q CA 1.258 57.021 55.803 -0.067 0.000 0.865 1092 Q CB -0.452 28.267 28.738 -0.031 0.000 0.922 1092 Q HN 0.853 nan 8.270 nan 0.000 0.445 1093 I N -3.708 116.810 120.570 -0.086 0.000 3.855 1093 I HA 0.371 4.524 4.170 -0.028 0.000 0.327 1093 I C 0.650 176.758 176.117 -0.014 0.000 1.359 1093 I CA 0.209 61.478 61.300 -0.052 0.000 1.142 1093 I CB -0.323 37.551 38.000 -0.211 0.000 1.041 1093 I HN 0.087 nan 8.210 nan 0.000 0.403 1094 G N 2.025 110.816 108.800 -0.014 0.000 2.323 1094 G HA2 -0.221 3.722 3.960 -0.028 0.000 0.292 1094 G HA3 -0.221 3.722 3.960 -0.028 0.000 0.292 1094 G C 0.337 175.253 174.900 0.028 0.000 1.040 1094 G CA 0.191 45.312 45.100 0.034 0.000 0.942 1094 G HN 0.960 nan 8.290 nan 0.000 0.506 1095 A N 0.051 122.841 122.820 -0.050 0.000 2.401 1095 A HA 0.861 5.164 4.320 -0.028 0.000 0.259 1095 A C 0.795 178.366 177.584 -0.020 0.000 1.103 1095 A CA 0.945 52.974 52.037 -0.014 0.000 0.789 1095 A CB 0.673 19.606 19.000 -0.111 0.000 1.035 1095 A HN 1.969 nan 8.150 nan 0.000 0.491 1096 T N 0.051 114.623 114.554 0.029 0.000 2.903 1096 T HA 0.654 4.987 4.350 -0.028 0.000 0.299 1096 T C -0.709 174.017 174.700 0.042 0.000 1.093 1096 T CA -0.687 61.432 62.100 0.033 0.000 1.002 1096 T CB 0.875 69.775 68.868 0.053 0.000 1.127 1096 T HN 0.456 nan 8.240 nan 0.000 0.488 1097 L N 2.157 123.412 121.223 0.053 0.000 2.307 1097 L HA 0.607 4.930 4.340 -0.028 0.000 0.284 1097 L C -0.700 176.244 176.870 0.125 0.000 1.023 1097 L CA -0.902 53.984 54.840 0.077 0.000 0.810 1097 L CB 1.441 43.543 42.059 0.072 0.000 1.231 1097 L HN 0.728 nan 8.230 nan 0.000 0.423 1098 N N 3.589 122.368 118.700 0.133 0.000 2.352 1098 N HA 0.705 5.428 4.740 -0.028 0.000 0.291 1098 N C -1.120 174.508 175.510 0.197 0.000 1.040 1098 N CA -0.430 52.688 53.050 0.115 0.000 0.864 1098 N CB 1.947 40.465 38.487 0.051 0.000 1.440 1098 N HN 0.418 nan 8.380 nan 0.000 0.483 1099 F N 0.000 119.913 119.950 -0.061 0.000 2.286 1099 F HA 0.000 4.510 4.527 -0.028 0.000 0.279 1099 F CA 0.000 57.934 58.000 -0.109 0.000 1.383 1099 F CB 0.000 38.874 39.000 -0.209 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574