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 1iz6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDKTKVQVSK LKPGRYIIID DEPCRIVNIT VSSPGKHGSA KARIEAVGIF DATA SEQUENCE DGKVRSIVKP TSAEVDVPII DKKTAQVIAI TPDTVQIMDM ETYETFEVPI DATA SEQUENCE DTGVADEIRD QLKEGINVEY WETLGRIKIM RIKGEG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.908 174.900 0.014 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 D N 0.702 121.108 120.400 0.010 0.000 2.406 3 D HA 0.583 5.223 4.640 0.001 0.000 0.288 3 D C 0.657 176.966 176.300 0.014 0.000 1.186 3 D CA -0.207 53.805 54.000 0.019 0.000 1.098 3 D CB 0.625 41.435 40.800 0.018 0.000 1.160 3 D HN 0.301 nan 8.370 nan 0.000 0.561 4 K N -1.491 118.919 120.400 0.017 0.000 2.352 4 K HA 0.693 5.013 4.320 0.001 0.000 0.240 4 K C -0.991 175.616 176.600 0.012 0.000 1.017 4 K CA -0.861 55.436 56.287 0.017 0.000 0.851 4 K CB 1.961 34.477 32.500 0.027 0.000 1.261 4 K HN 0.312 nan 8.250 nan 0.000 0.451 5 T N -0.287 114.275 114.554 0.013 0.000 2.762 5 T HA 0.420 4.770 4.350 0.001 0.000 0.301 5 T C -1.747 172.960 174.700 0.012 0.000 1.299 5 T CA -0.781 61.325 62.100 0.010 0.000 1.005 5 T CB 1.559 70.430 68.868 0.004 0.000 1.377 5 T HN 0.501 nan 8.240 nan 0.000 0.504 6 K N 1.105 121.511 120.400 0.009 0.000 2.164 6 K HA 0.748 5.068 4.320 0.001 0.000 0.258 6 K C -0.900 175.704 176.600 0.007 0.000 0.951 6 K CA -0.664 55.629 56.287 0.009 0.000 0.844 6 K CB 1.706 34.211 32.500 0.007 0.000 1.099 6 K HN 0.557 nan 8.250 nan 0.000 0.435 7 V N -0.595 119.324 119.914 0.007 0.000 2.808 7 V HA 0.448 4.569 4.120 0.001 0.000 0.308 7 V C -0.735 175.360 176.094 0.001 0.000 1.099 7 V CA -1.051 61.251 62.300 0.004 0.000 0.920 7 V CB 1.794 33.620 31.823 0.006 0.000 1.014 7 V HN 0.775 nan 8.190 nan 0.000 0.425 8 Q N 2.386 122.184 119.800 -0.002 0.000 2.300 8 Q HA 0.242 4.583 4.340 0.001 0.000 0.280 8 Q C 0.770 176.766 176.000 -0.006 0.000 1.033 8 Q CA 0.351 56.151 55.803 -0.005 0.000 0.903 8 Q CB 1.672 30.406 28.738 -0.007 0.000 1.195 8 Q HN 0.825 nan 8.270 nan 0.000 0.386 9 V N 3.039 122.949 119.914 -0.007 0.000 2.370 9 V HA -0.346 3.775 4.120 0.001 0.000 0.252 9 V C 2.170 178.258 176.094 -0.010 0.000 1.068 9 V CA 2.355 64.651 62.300 -0.007 0.000 1.061 9 V CB -0.831 30.987 31.823 -0.008 0.000 0.656 9 V HN 0.993 nan 8.190 nan 0.000 0.455 10 S N -0.270 115.423 115.700 -0.011 0.000 2.442 10 S HA -0.194 4.276 4.470 0.001 0.000 0.236 10 S C 1.732 176.325 174.600 -0.011 0.000 1.007 10 S CA 1.293 59.486 58.200 -0.012 0.000 0.965 10 S CB -0.382 62.810 63.200 -0.013 0.000 0.773 10 S HN 0.694 nan 8.310 nan 0.000 0.504 11 K N 0.445 120.839 120.400 -0.010 0.000 2.379 11 K HA 0.323 4.643 4.320 0.001 0.000 0.194 11 K C 0.155 176.749 176.600 -0.012 0.000 1.031 11 K CA -0.146 56.135 56.287 -0.010 0.000 1.037 11 K CB -0.099 32.396 32.500 -0.008 0.000 0.824 11 K HN 0.377 nan 8.250 nan 0.000 0.516 12 L N 1.675 122.891 121.223 -0.012 0.000 2.461 12 L HA 0.074 4.415 4.340 0.001 0.000 0.272 12 L C 0.221 177.076 176.870 -0.025 0.000 1.197 12 L CA 0.417 55.247 54.840 -0.017 0.000 0.836 12 L CB 0.285 42.335 42.059 -0.016 0.000 1.105 12 L HN -0.003 nan 8.230 nan 0.000 0.477 13 K N 2.534 122.912 120.400 -0.037 0.000 2.498 13 K HA 0.441 4.761 4.320 0.001 0.000 0.254 13 K C -2.570 173.987 176.600 -0.072 0.000 0.933 13 K CA -1.882 54.378 56.287 -0.045 0.000 0.806 13 K CB 2.548 35.025 32.500 -0.038 0.000 1.301 13 K HN 0.155 nan 8.250 nan 0.000 0.432 14 P HA 0.019 nan 4.420 nan 0.000 0.266 14 P C 0.442 177.670 177.300 -0.121 0.000 1.195 14 P CA 0.899 63.944 63.100 -0.092 0.000 0.768 14 P CB 0.662 32.324 31.700 -0.063 0.000 0.838 15 G N 1.153 109.840 108.800 -0.188 0.000 2.317 15 G HA2 -0.207 3.754 3.960 0.001 0.000 0.227 15 G HA3 -0.207 3.754 3.960 0.001 0.000 0.227 15 G C 0.599 175.263 174.900 -0.392 0.000 1.042 15 G CA -0.286 44.683 45.100 -0.218 0.000 0.623 15 G HN 0.468 nan 8.290 nan 0.000 0.509 16 R N -0.238 120.069 120.500 -0.321 0.000 2.527 16 R HA 0.754 5.095 4.340 0.001 0.000 0.236 16 R C -0.105 175.829 176.300 -0.610 0.000 1.257 16 R CA -0.470 55.447 56.100 -0.305 0.000 1.088 16 R CB -0.466 29.788 30.300 -0.077 0.000 1.396 16 R HN 0.357 nan 8.270 nan 0.000 0.571 17 Y N -1.258 119.033 120.300 -0.014 0.000 2.602 17 Y HA 0.648 5.198 4.550 0.001 0.000 0.342 17 Y C 0.074 175.970 175.900 -0.007 0.000 1.029 17 Y CA -0.898 57.197 58.100 -0.008 0.000 1.080 17 Y CB 1.779 40.233 38.460 -0.011 0.000 1.284 17 Y HN 0.352 nan 8.280 nan 0.000 0.485 18 I N 1.195 121.857 120.570 0.154 0.000 3.006 18 I HA 0.517 4.687 4.170 0.001 0.000 0.306 18 I C -1.777 174.395 176.117 0.092 0.000 1.250 18 I CA -0.875 60.479 61.300 0.089 0.000 0.996 18 I CB 2.075 40.101 38.000 0.042 0.000 1.261 18 I HN 0.537 nan 8.210 nan 0.000 0.442 19 I N 7.041 127.653 120.570 0.069 0.000 2.330 19 I HA 0.427 4.598 4.170 0.001 0.000 0.289 19 I C -0.819 175.330 176.117 0.053 0.000 1.001 19 I CA -0.446 60.894 61.300 0.067 0.000 1.193 19 I CB 1.271 39.308 38.000 0.061 0.000 1.345 19 I HN 0.302 nan 8.210 nan 0.000 0.461 20 I N 5.761 126.364 120.570 0.055 0.000 2.439 20 I HA 0.257 4.428 4.170 0.001 0.000 0.285 20 I C -0.686 175.460 176.117 0.049 0.000 1.021 20 I CA -0.532 60.795 61.300 0.044 0.000 1.091 20 I CB 1.543 39.566 38.000 0.038 0.000 1.242 20 I HN 0.585 nan 8.210 nan 0.000 0.439 21 D N 5.109 125.535 120.400 0.043 0.000 2.705 21 D HA -0.186 4.454 4.640 0.001 0.000 0.240 21 D C 0.085 176.417 176.300 0.054 0.000 1.137 21 D CA 1.006 55.032 54.000 0.043 0.000 0.677 21 D CB -0.694 40.130 40.800 0.040 0.000 1.049 21 D HN 0.811 nan 8.370 nan 0.000 0.427 22 D N -1.602 118.832 120.400 0.057 0.000 3.070 22 D HA -0.252 4.388 4.640 0.001 0.000 0.220 22 D C 0.337 176.696 176.300 0.098 0.000 1.176 22 D CA 1.700 55.741 54.000 0.068 0.000 0.924 22 D CB -0.556 40.277 40.800 0.055 0.000 1.124 22 D HN 0.605 nan 8.370 nan 0.000 0.411 23 E N 1.112 121.374 120.200 0.103 0.000 2.133 23 E HA 0.355 4.705 4.350 0.001 0.000 0.274 23 E C -2.634 174.040 176.600 0.123 0.000 0.930 23 E CA -2.078 54.409 56.400 0.144 0.000 0.770 23 E CB 1.481 31.258 29.700 0.128 0.000 1.104 23 E HN -0.130 nan 8.360 nan 0.000 0.403 24 P HA 0.147 nan 4.420 nan 0.000 0.276 24 P C -0.718 176.619 177.300 0.061 0.000 1.243 24 P CA -0.362 62.786 63.100 0.079 0.000 0.768 24 P CB 0.588 32.308 31.700 0.033 0.000 0.856 25 C N 3.655 123.032 119.300 0.128 0.000 2.712 25 C HA 0.496 4.957 4.460 0.001 0.000 0.308 25 C C 0.527 175.631 174.990 0.189 0.000 1.201 25 C CA -0.742 58.351 59.018 0.125 0.000 1.554 25 C CB 1.658 29.438 27.740 0.066 0.000 2.117 25 C HN 0.601 nan 8.230 nan 0.000 0.480 26 R N 1.828 122.393 120.500 0.109 0.000 2.298 26 R HA 0.505 4.846 4.340 0.001 0.000 0.310 26 R C -0.644 175.559 176.300 -0.162 0.000 1.068 26 R CA -0.248 55.747 56.100 -0.175 0.000 0.957 26 R CB 0.278 30.510 30.300 -0.114 0.000 1.003 26 R HN 0.724 nan 8.270 nan 0.000 0.454 27 I N 5.938 126.370 120.570 -0.230 0.000 2.533 27 I HA -0.069 4.101 4.170 0.001 0.000 0.284 27 I C 1.309 177.356 176.117 -0.117 0.000 1.109 27 I CA 0.029 61.251 61.300 -0.130 0.000 1.412 27 I CB 1.228 39.155 38.000 -0.121 0.000 1.396 27 I HN 0.599 nan 8.210 nan 0.000 0.543 28 V N 1.499 121.370 119.914 -0.070 0.000 3.556 28 V HA 0.401 4.521 4.120 0.001 0.000 0.287 28 V C 0.244 176.314 176.094 -0.040 0.000 1.422 28 V CA -0.043 62.224 62.300 -0.055 0.000 1.038 28 V CB -0.251 31.547 31.823 -0.040 0.000 0.850 28 V HN 0.851 nan 8.190 nan 0.000 0.437 29 N N -0.458 118.220 118.700 -0.036 0.000 2.516 29 N HA 0.644 5.384 4.740 0.001 0.000 0.268 29 N C -1.746 173.750 175.510 -0.024 0.000 1.096 29 N CA -0.458 52.576 53.050 -0.026 0.000 0.954 29 N CB 2.290 40.766 38.487 -0.018 0.000 1.676 29 N HN 0.254 nan 8.380 nan 0.000 0.490 30 I N 2.023 122.580 120.570 -0.021 0.000 2.478 30 I HA 0.347 4.518 4.170 0.001 0.000 0.287 30 I C -0.796 175.314 176.117 -0.012 0.000 1.042 30 I CA -0.509 60.780 61.300 -0.017 0.000 1.067 30 I CB 2.238 40.226 38.000 -0.020 0.000 1.233 30 I HN 0.382 nan 8.210 nan 0.000 0.431 31 T N 5.480 120.029 114.554 -0.009 0.000 2.786 31 T HA 0.478 4.828 4.350 0.001 0.000 0.283 31 T C -0.317 174.381 174.700 -0.003 0.000 0.992 31 T CA -0.480 61.617 62.100 -0.005 0.000 0.954 31 T CB 1.933 70.799 68.868 -0.004 0.000 0.934 31 T HN 0.150 nan 8.240 nan 0.000 0.440 32 V N 3.925 123.838 119.914 -0.002 0.000 2.370 32 V HA 0.459 4.579 4.120 0.001 0.000 0.283 32 V C 0.791 176.887 176.094 0.004 0.000 1.023 32 V CA -0.895 61.406 62.300 0.001 0.000 0.857 32 V CB 1.408 33.231 31.823 -0.001 0.000 0.985 32 V HN 1.087 nan 8.190 nan 0.000 0.443 33 S N 3.899 119.604 115.700 0.008 0.000 2.617 33 S HA 0.277 4.748 4.470 0.001 0.000 0.259 33 S C 0.398 175.008 174.600 0.016 0.000 1.301 33 S CA -0.531 57.676 58.200 0.011 0.000 0.984 33 S CB 0.590 63.799 63.200 0.015 0.000 0.954 33 S HN 0.632 nan 8.310 nan 0.000 0.572 34 S N 3.015 118.725 115.700 0.017 0.000 2.525 34 S HA 0.262 4.733 4.470 0.001 0.000 0.285 34 S C -2.129 172.491 174.600 0.033 0.000 1.283 34 S CA -0.575 57.636 58.200 0.019 0.000 1.072 34 S CB -0.379 62.829 63.200 0.014 0.000 0.867 34 S HN 0.577 nan 8.310 nan 0.000 0.492 35 P HA 0.228 nan 4.420 nan 0.000 0.269 35 P C 0.471 177.821 177.300 0.083 0.000 1.209 35 P CA -0.173 62.969 63.100 0.071 0.000 0.776 35 P CB 0.370 32.106 31.700 0.061 0.000 0.876 36 G N 1.437 110.339 108.800 0.169 0.000 2.588 36 G HA2 0.117 4.077 3.960 0.001 0.000 0.281 36 G HA3 0.117 4.077 3.960 0.001 0.000 0.281 36 G C 0.582 175.430 174.900 -0.087 0.000 1.236 36 G CA -0.468 44.648 45.100 0.027 0.000 0.969 36 G HN 0.242 nan 8.290 nan 0.000 0.504 37 K N -0.370 119.846 120.400 -0.307 0.000 2.228 37 K HA -0.127 4.194 4.320 0.001 0.000 0.205 37 K C 1.921 178.455 176.600 -0.111 0.000 1.045 37 K CA 1.974 58.138 56.287 -0.205 0.000 0.931 37 K CB -0.301 32.068 32.500 -0.218 0.000 0.727 37 K HN 0.709 nan 8.250 nan 0.000 0.458 38 H N -3.079 115.991 119.070 -0.000 0.000 2.551 38 H HA 0.346 4.902 4.556 0.000 0.000 0.266 38 H C 1.387 176.714 175.328 -0.001 0.000 0.964 38 H CA 0.288 56.336 56.048 -0.000 0.000 1.180 38 H CB -0.159 29.602 29.762 -0.000 0.000 1.408 38 H HN 0.186 nan 8.280 nan 0.000 0.563 39 G N -0.094 108.907 108.800 0.334 0.000 2.213 39 G HA2 -0.298 3.663 3.960 0.001 0.000 0.226 39 G HA3 -0.298 3.663 3.960 0.001 0.000 0.226 39 G C 0.366 175.321 174.900 0.092 0.000 0.992 39 G CA 0.122 45.311 45.100 0.149 0.000 0.632 39 G HN 0.550 nan 8.290 nan 0.000 0.511 40 S N 0.555 116.274 115.700 0.031 0.000 2.579 40 S HA 0.691 5.161 4.470 0.001 0.000 0.275 40 S C 0.458 175.051 174.600 -0.011 0.000 1.345 40 S CA 0.600 58.689 58.200 -0.185 0.000 1.031 40 S CB 1.673 64.454 63.200 -0.698 0.000 0.892 40 S HN 1.778 nan 8.310 nan 0.000 0.529 41 A N 2.223 125.028 122.820 -0.027 0.000 2.587 41 A HA 0.724 5.045 4.320 0.001 0.000 0.293 41 A C -1.298 176.283 177.584 -0.004 0.000 1.087 41 A CA -0.989 51.055 52.037 0.011 0.000 0.692 41 A CB 1.216 20.225 19.000 0.015 0.000 1.291 41 A HN 0.537 nan 8.150 nan 0.000 0.407 42 K N 0.516 120.921 120.400 0.008 0.000 2.164 42 K HA 0.758 5.078 4.320 0.001 0.000 0.258 42 K C -0.449 176.152 176.600 0.002 0.000 0.951 42 K CA -0.296 55.992 56.287 0.002 0.000 0.844 42 K CB 2.033 34.539 32.500 0.009 0.000 1.099 42 K HN 0.926 nan 8.250 nan 0.000 0.435 43 A N 2.594 125.413 122.820 -0.002 0.000 2.350 43 A HA 0.595 4.915 4.320 0.001 0.000 0.324 43 A C -0.558 177.025 177.584 -0.002 0.000 1.118 43 A CA -0.757 51.279 52.037 -0.003 0.000 0.783 43 A CB 1.011 20.007 19.000 -0.006 0.000 1.236 43 A HN 0.707 nan 8.150 nan 0.000 0.457 44 R N 2.463 122.962 120.500 -0.002 0.000 2.343 44 R HA 0.679 5.019 4.340 0.001 0.000 0.320 44 R C -1.600 174.697 176.300 -0.004 0.000 0.956 44 R CA -0.365 55.734 56.100 -0.001 0.000 0.836 44 R CB 0.649 30.950 30.300 -0.000 0.000 1.151 44 R HN 0.679 nan 8.270 nan 0.000 0.450 45 I N 3.840 124.407 120.570 -0.004 0.000 2.433 45 I HA 0.283 4.454 4.170 0.001 0.000 0.292 45 I C -0.315 175.799 176.117 -0.006 0.000 1.001 45 I CA -0.846 60.449 61.300 -0.008 0.000 1.119 45 I CB 1.955 39.950 38.000 -0.008 0.000 1.289 45 I HN 0.491 nan 8.210 nan 0.000 0.438 46 E N 5.491 125.685 120.200 -0.011 0.000 2.179 46 E HA 0.771 5.121 4.350 0.001 0.000 0.275 46 E C -0.920 175.671 176.600 -0.014 0.000 0.945 46 E CA -0.651 55.744 56.400 -0.008 0.000 0.792 46 E CB 2.481 32.175 29.700 -0.010 0.000 1.125 46 E HN 0.654 nan 8.360 nan 0.000 0.397 47 A N 1.856 124.671 122.820 -0.007 0.000 2.515 47 A HA 0.602 4.922 4.320 0.001 0.000 0.298 47 A C -1.125 176.461 177.584 0.003 0.000 1.059 47 A CA -0.675 51.357 52.037 -0.009 0.000 0.698 47 A CB 1.523 20.523 19.000 -0.000 0.000 1.289 47 A HN 0.276 nan 8.150 nan 0.000 0.404 48 V N 1.566 121.481 119.914 0.002 0.000 2.357 48 V HA 0.556 4.676 4.120 0.001 0.000 0.284 48 V C 1.069 177.176 176.094 0.023 0.000 1.018 48 V CA -0.181 62.125 62.300 0.011 0.000 0.841 48 V CB 1.260 33.084 31.823 0.001 0.000 0.991 48 V HN 1.296 nan 8.190 nan 0.000 0.437 49 G N 4.045 112.862 108.800 0.029 0.000 2.225 49 G HA2 0.147 4.108 3.960 0.001 0.000 0.245 49 G HA3 0.147 4.108 3.960 0.001 0.000 0.245 49 G C 1.069 175.957 174.900 -0.020 0.000 1.249 49 G CA 0.104 45.221 45.100 0.029 0.000 0.919 49 G HN 1.022 nan 8.290 nan 0.000 0.486 50 I N 0.005 120.498 120.570 -0.128 0.000 2.614 50 I HA -0.002 4.169 4.170 0.001 0.000 0.258 50 I C 1.436 177.370 176.117 -0.305 0.000 1.189 50 I CA 0.859 62.004 61.300 -0.259 0.000 1.462 50 I CB -0.225 37.526 38.000 -0.414 0.000 1.092 50 I HN 0.354 nan 8.210 nan 0.000 0.442 51 F N 2.532 122.507 119.950 0.041 0.000 2.298 51 F HA 0.047 4.574 4.527 0.001 0.000 0.282 51 F C 2.101 177.911 175.800 0.017 0.000 1.045 51 F CA 0.847 58.861 58.000 0.023 0.000 1.280 51 F CB -0.863 38.153 39.000 0.027 0.000 1.114 51 F HN 0.186 nan 8.300 nan 0.000 0.546 52 D N -0.930 119.596 120.400 0.210 0.000 2.340 52 D HA 0.143 4.783 4.640 0.001 0.000 0.220 52 D C 1.887 178.230 176.300 0.072 0.000 1.039 52 D CA 0.777 54.850 54.000 0.120 0.000 0.866 52 D CB -0.521 40.341 40.800 0.103 0.000 0.913 52 D HN 0.361 nan 8.370 nan 0.000 0.523 53 G N 0.585 109.418 108.800 0.056 0.000 2.200 53 G HA2 -0.418 3.543 3.960 0.001 0.000 0.268 53 G HA3 -0.418 3.543 3.960 0.001 0.000 0.268 53 G C 0.295 175.211 174.900 0.027 0.000 0.986 53 G CA 0.640 45.758 45.100 0.030 0.000 0.677 53 G HN 0.630 nan 8.290 nan 0.000 0.532 54 K N 0.387 120.809 120.400 0.036 0.000 2.322 54 K HA 0.471 4.792 4.320 0.001 0.000 0.283 54 K C 0.545 177.160 176.600 0.025 0.000 1.042 54 K CA -0.609 55.697 56.287 0.030 0.000 0.958 54 K CB 0.722 33.244 32.500 0.037 0.000 0.984 54 K HN 0.005 nan 8.250 nan 0.000 0.473 55 V N 5.738 125.663 119.914 0.018 0.000 2.488 55 V HA 0.264 4.384 4.120 0.001 0.000 0.277 55 V C 0.190 176.293 176.094 0.015 0.000 1.046 55 V CA -0.233 62.075 62.300 0.013 0.000 0.986 55 V CB 0.804 32.631 31.823 0.008 0.000 0.989 55 V HN 0.792 nan 8.190 nan 0.000 0.475 56 R N 2.818 123.327 120.500 0.015 0.000 2.803 56 R HA 0.756 5.096 4.340 0.001 0.000 0.276 56 R C -0.736 175.570 176.300 0.011 0.000 0.978 56 R CA -0.520 55.590 56.100 0.016 0.000 0.939 56 R CB 2.162 32.476 30.300 0.023 0.000 1.179 56 R HN 0.654 nan 8.270 nan 0.000 0.472 57 S N 2.253 117.959 115.700 0.010 0.000 2.538 57 S HA 0.741 5.212 4.470 0.001 0.000 0.288 57 S C -0.822 173.783 174.600 0.008 0.000 1.108 57 S CA -0.766 57.438 58.200 0.007 0.000 0.971 57 S CB 0.806 64.009 63.200 0.005 0.000 1.041 57 S HN 0.569 nan 8.310 nan 0.000 0.483 58 I N 0.773 121.347 120.570 0.007 0.000 2.969 58 I HA 0.853 5.023 4.170 0.001 0.000 0.307 58 I C -1.600 174.520 176.117 0.005 0.000 1.149 58 I CA -1.166 60.138 61.300 0.007 0.000 1.008 58 I CB 2.171 40.176 38.000 0.009 0.000 1.232 58 I HN 0.340 nan 8.210 nan 0.000 0.435 59 V N 3.553 123.470 119.914 0.005 0.000 2.531 59 V HA 0.658 4.779 4.120 0.001 0.000 0.301 59 V C -0.319 175.777 176.094 0.003 0.000 1.034 59 V CA -0.470 61.832 62.300 0.004 0.000 0.865 59 V CB 1.696 33.521 31.823 0.005 0.000 0.995 59 V HN 0.694 nan 8.190 nan 0.000 0.424 60 K N 4.088 124.488 120.400 0.000 0.000 2.532 60 K HA 0.549 4.869 4.320 0.001 0.000 0.265 60 K C -3.069 173.527 176.600 -0.006 0.000 0.948 60 K CA -2.116 54.170 56.287 -0.002 0.000 0.842 60 K CB 2.644 35.143 32.500 -0.002 0.000 1.392 60 K HN 0.234 nan 8.250 nan 0.000 0.436 61 P HA 0.037 nan 4.420 nan 0.000 0.269 61 P C 0.712 177.999 177.300 -0.021 0.000 1.209 61 P CA 0.156 63.244 63.100 -0.020 0.000 0.776 61 P CB 0.589 32.272 31.700 -0.028 0.000 0.876 62 T N 0.439 114.979 114.554 -0.025 0.000 3.007 62 T HA -0.086 4.264 4.350 0.001 0.000 0.270 62 T C 1.387 176.072 174.700 -0.024 0.000 1.107 62 T CA 1.846 63.933 62.100 -0.021 0.000 1.118 62 T CB -0.600 68.256 68.868 -0.020 0.000 0.889 62 T HN 0.476 nan 8.240 nan 0.000 0.506 63 S N -0.121 115.560 115.700 -0.032 0.000 2.575 63 S HA 0.588 5.058 4.470 0.001 0.000 0.215 63 S C 0.860 175.447 174.600 -0.022 0.000 0.966 63 S CA -0.085 58.097 58.200 -0.030 0.000 0.911 63 S CB 0.014 63.189 63.200 -0.043 0.000 0.780 63 S HN 0.558 nan 8.310 nan 0.000 0.514 64 A N 1.333 124.142 122.820 -0.018 0.000 2.272 64 A HA 0.611 4.931 4.320 0.001 0.000 0.275 64 A C 0.043 177.622 177.584 -0.007 0.000 1.096 64 A CA -0.595 51.435 52.037 -0.012 0.000 0.822 64 A CB 0.392 19.386 19.000 -0.010 0.000 1.088 64 A HN 0.513 nan 8.150 nan 0.000 0.495 65 E N -0.839 119.359 120.200 -0.004 0.000 2.207 65 E HA 0.524 4.875 4.350 0.001 0.000 0.270 65 E C -0.816 175.786 176.600 0.004 0.000 0.927 65 E CA -0.769 55.631 56.400 -0.000 0.000 0.799 65 E CB 2.051 31.752 29.700 0.001 0.000 1.172 65 E HN 0.622 nan 8.360 nan 0.000 0.404 66 V N -1.308 118.610 119.914 0.007 0.000 3.074 66 V HA 0.511 4.632 4.120 0.001 0.000 0.314 66 V C -0.737 175.368 176.094 0.017 0.000 1.117 66 V CA -1.134 61.173 62.300 0.012 0.000 1.014 66 V CB 2.076 33.906 31.823 0.013 0.000 1.057 66 V HN 0.466 nan 8.190 nan 0.000 0.438 67 D N 2.027 122.440 120.400 0.022 0.000 2.256 67 D HA 0.553 5.194 4.640 0.001 0.000 0.250 67 D C -0.043 176.279 176.300 0.036 0.000 1.093 67 D CA 0.219 54.235 54.000 0.027 0.000 0.882 67 D CB 1.810 42.627 40.800 0.029 0.000 1.185 67 D HN 0.964 nan 8.370 nan 0.000 0.437 68 V N -0.171 119.766 119.914 0.037 0.000 2.823 68 V HA 0.737 4.858 4.120 0.001 0.000 0.312 68 V C -2.828 173.291 176.094 0.043 0.000 1.072 68 V CA -2.309 60.022 62.300 0.052 0.000 0.937 68 V CB 2.503 34.357 31.823 0.051 0.000 1.013 68 V HN 0.310 nan 8.190 nan 0.000 0.430 69 P HA 0.534 nan 4.420 nan 0.000 0.288 69 P C -0.752 176.530 177.300 -0.031 0.000 1.267 69 P CA -0.410 62.698 63.100 0.012 0.000 0.815 69 P CB 1.660 33.365 31.700 0.007 0.000 0.989 70 I N 4.116 124.661 120.570 -0.041 0.000 2.315 70 I HA 0.342 4.512 4.170 0.001 0.000 0.291 70 I C 0.565 176.611 176.117 -0.118 0.000 1.006 70 I CA -0.776 60.480 61.300 -0.074 0.000 1.265 70 I CB 0.826 38.797 38.000 -0.048 0.000 1.387 70 I HN 0.131 nan 8.210 nan 0.000 0.475 71 I N 5.685 126.129 120.570 -0.211 0.000 2.359 71 I HA 0.290 4.460 4.170 0.001 0.000 0.294 71 I C -0.318 175.622 176.117 -0.296 0.000 0.987 71 I CA -0.462 60.665 61.300 -0.288 0.000 1.225 71 I CB 1.263 38.941 38.000 -0.536 0.000 1.366 71 I HN 0.474 nan 8.210 nan 0.000 0.466 72 D N 6.464 126.727 120.400 -0.229 0.000 2.256 72 D HA 0.355 4.995 4.640 0.001 0.000 0.246 72 D C -0.665 175.464 176.300 -0.286 0.000 1.042 72 D CA -0.596 53.271 54.000 -0.221 0.000 0.841 72 D CB 2.288 43.012 40.800 -0.126 0.000 1.223 72 D HN 0.367 nan 8.370 nan 0.000 0.470 73 K N 2.360 122.573 120.400 -0.312 0.000 2.235 73 K HA 0.480 4.801 4.320 0.001 0.000 0.266 73 K C -0.156 176.261 176.600 -0.306 0.000 0.980 73 K CA -0.562 55.552 56.287 -0.288 0.000 0.849 73 K CB 2.170 34.521 32.500 -0.248 0.000 1.098 73 K HN 0.179 nan 8.250 nan 0.000 0.445 74 K N 0.752 120.838 120.400 -0.524 0.000 2.439 74 K HA 0.474 4.794 4.320 0.001 0.000 0.260 74 K C -0.854 175.437 176.600 -0.517 0.000 1.032 74 K CA -0.897 55.052 56.287 -0.564 0.000 0.882 74 K CB 2.252 34.308 32.500 -0.740 0.000 1.420 74 K HN 0.365 nan 8.250 nan 0.000 0.455 75 T N 0.436 114.869 114.554 -0.202 0.000 2.887 75 T HA 0.786 5.136 4.350 0.001 0.000 0.288 75 T C -1.276 173.550 174.700 0.211 0.000 1.021 75 T CA -0.646 61.465 62.100 0.018 0.000 1.000 75 T CB 1.727 70.608 68.868 0.022 0.000 1.034 75 T HN 0.686 nan 8.240 nan 0.000 0.467 76 A N 1.955 124.925 122.820 0.251 0.000 2.581 76 A HA 0.777 5.098 4.320 0.001 0.000 0.290 76 A C -1.632 176.025 177.584 0.120 0.000 1.119 76 A CA -0.812 51.353 52.037 0.213 0.000 0.670 76 A CB 1.638 20.776 19.000 0.229 0.000 1.280 76 A HN 0.667 nan 8.150 nan 0.000 0.425 77 Q N 0.372 120.220 119.800 0.079 0.000 2.312 77 Q HA 0.608 4.948 4.340 0.001 0.000 0.263 77 Q C -1.317 174.697 176.000 0.023 0.000 0.995 77 Q CA -0.679 55.151 55.803 0.045 0.000 0.853 77 Q CB 1.857 30.614 28.738 0.031 0.000 1.300 77 Q HN 0.627 nan 8.270 nan 0.000 0.448 78 V N 6.330 126.253 119.914 0.016 0.000 2.479 78 V HA 0.012 4.132 4.120 0.001 0.000 0.281 78 V C 0.958 177.048 176.094 -0.007 0.000 1.031 78 V CA 0.608 62.910 62.300 0.002 0.000 1.038 78 V CB 0.242 32.066 31.823 0.002 0.000 0.981 78 V HN 0.792 nan 8.190 nan 0.000 0.478 79 I N 2.215 122.773 120.570 -0.019 0.000 4.139 79 I HA 0.757 4.927 4.170 0.001 0.000 0.335 79 I C 0.585 176.686 176.117 -0.027 0.000 1.327 79 I CA 0.061 61.344 61.300 -0.029 0.000 1.112 79 I CB 0.549 38.517 38.000 -0.054 0.000 1.058 79 I HN 0.520 nan 8.210 nan 0.000 0.396 80 A N 1.632 124.438 122.820 -0.023 0.000 2.555 80 A HA 0.790 5.110 4.320 0.001 0.000 0.297 80 A C -1.277 176.297 177.584 -0.017 0.000 1.060 80 A CA -0.345 51.680 52.037 -0.021 0.000 0.710 80 A CB 1.154 20.139 19.000 -0.026 0.000 1.282 80 A HN 0.229 nan 8.150 nan 0.000 0.399 81 I N 1.524 122.086 120.570 -0.013 0.000 2.545 81 I HA 0.568 4.738 4.170 0.001 0.000 0.292 81 I C 0.009 176.120 176.117 -0.011 0.000 1.040 81 I CA -0.407 60.886 61.300 -0.011 0.000 1.068 81 I CB 2.644 40.639 38.000 -0.009 0.000 1.251 81 I HN 0.635 nan 8.210 nan 0.000 0.424 82 T N 5.008 119.556 114.554 -0.011 0.000 2.926 82 T HA 0.340 4.691 4.350 0.001 0.000 0.289 82 T C -1.953 172.742 174.700 -0.008 0.000 1.054 82 T CA -1.205 60.889 62.100 -0.010 0.000 1.015 82 T CB 2.204 71.065 68.868 -0.012 0.000 1.167 82 T HN 0.317 nan 8.240 nan 0.000 0.526 83 P HA 0.006 nan 4.420 nan 0.000 0.218 83 P C -0.015 177.281 177.300 -0.006 0.000 1.148 83 P CA 1.188 64.285 63.100 -0.006 0.000 0.822 83 P CB 0.177 31.874 31.700 -0.005 0.000 0.784 84 D N -3.055 117.341 120.400 -0.007 0.000 2.500 84 D HA 0.060 4.700 4.640 0.001 0.000 0.217 84 D C 0.467 176.762 176.300 -0.009 0.000 1.159 84 D CA 0.255 54.250 54.000 -0.007 0.000 0.828 84 D CB 0.352 41.148 40.800 -0.007 0.000 1.039 84 D HN 0.191 nan 8.370 nan 0.000 0.512 85 T N -2.690 111.858 114.554 -0.010 0.000 2.841 85 T HA 0.685 5.035 4.350 0.001 0.000 0.296 85 T C -1.293 173.399 174.700 -0.013 0.000 1.166 85 T CA -0.954 61.139 62.100 -0.013 0.000 1.007 85 T CB 2.080 70.938 68.868 -0.016 0.000 1.253 85 T HN -0.159 nan 8.240 nan 0.000 0.511 86 V N 0.665 120.570 119.914 -0.015 0.000 2.760 86 V HA 0.690 4.810 4.120 0.001 0.000 0.309 86 V C -1.496 174.588 176.094 -0.018 0.000 1.077 86 V CA -0.522 61.769 62.300 -0.015 0.000 0.910 86 V CB 1.817 33.633 31.823 -0.013 0.000 1.008 86 V HN 1.201 nan 8.190 nan 0.000 0.424 87 Q N 5.884 125.672 119.800 -0.020 0.000 2.340 87 Q HA 0.694 5.035 4.340 0.001 0.000 0.268 87 Q C -1.177 174.812 176.000 -0.019 0.000 1.031 87 Q CA -0.734 55.056 55.803 -0.022 0.000 0.804 87 Q CB 2.048 30.765 28.738 -0.036 0.000 1.286 87 Q HN 0.907 nan 8.270 nan 0.000 0.448 88 I N 0.466 121.036 120.570 -0.001 0.000 2.846 88 I HA 0.708 4.878 4.170 0.001 0.000 0.307 88 I C -1.243 174.905 176.117 0.051 0.000 1.053 88 I CA -1.206 60.100 61.300 0.011 0.000 1.050 88 I CB 2.417 40.403 38.000 -0.023 0.000 1.239 88 I HN 0.745 nan 8.210 nan 0.000 0.439 89 M N 3.523 123.147 119.600 0.041 0.000 2.446 89 M HA 0.355 4.836 4.480 0.001 0.000 0.294 89 M C -1.912 174.443 176.300 0.091 0.000 1.158 89 M CA -0.494 54.817 55.300 0.019 0.000 0.899 89 M CB 2.356 34.879 32.600 -0.127 0.000 1.687 89 M HN 0.758 nan 8.290 nan 0.000 0.455 90 D N 4.578 125.067 120.400 0.150 0.000 2.365 90 D HA 0.147 4.787 4.640 0.001 0.000 0.237 90 D C 0.684 177.035 176.300 0.086 0.000 1.190 90 D CA -0.197 53.909 54.000 0.177 0.000 0.867 90 D CB 1.103 42.059 40.800 0.260 0.000 1.050 90 D HN 0.704 nan 8.370 nan 0.000 0.491 91 M N 3.175 122.816 119.600 0.069 0.000 2.144 91 M HA -0.168 4.312 4.480 0.001 0.000 0.260 91 M C 1.546 177.906 176.300 0.101 0.000 1.067 91 M CA 1.602 56.935 55.300 0.055 0.000 1.095 91 M CB -0.265 32.366 32.600 0.052 0.000 1.365 91 M HN 0.374 nan 8.290 nan 0.000 0.406 92 E N -1.269 118.992 120.200 0.103 0.000 2.033 92 E HA -0.053 4.297 4.350 0.001 0.000 0.189 92 E C 2.078 178.755 176.600 0.128 0.000 0.979 92 E CA 1.829 58.292 56.400 0.105 0.000 0.802 92 E CB -0.668 29.081 29.700 0.082 0.000 0.763 92 E HN 0.629 nan 8.360 nan 0.000 0.449 93 T N -2.912 111.721 114.554 0.133 0.000 3.067 93 T HA -0.105 4.245 4.350 0.001 0.000 0.261 93 T C 0.681 175.502 174.700 0.201 0.000 1.110 93 T CA 0.581 62.763 62.100 0.136 0.000 1.113 93 T CB -0.263 68.680 68.868 0.125 0.000 0.917 93 T HN 0.259 nan 8.240 nan 0.000 0.499 94 Y N 1.062 121.374 120.300 0.021 0.000 4.929 94 Y HA -0.235 4.316 4.550 0.001 0.000 0.253 94 Y C 0.119 175.988 175.900 -0.051 0.000 0.946 94 Y CA 0.489 58.585 58.100 -0.007 0.000 1.905 94 Y CB -1.919 36.532 38.460 -0.014 0.000 1.400 94 Y HN 0.498 nan 8.280 nan 0.000 0.531 95 E N 0.891 121.091 120.200 0.000 0.000 2.398 95 E HA 0.363 4.714 4.350 0.001 0.000 0.263 95 E C 0.666 177.038 176.600 -0.380 0.000 1.046 95 E CA 0.652 56.931 56.400 -0.202 0.000 0.908 95 E CB 0.638 30.208 29.700 -0.217 0.000 0.963 95 E HN 0.340 nan 8.360 nan 0.000 0.431 96 T N -0.495 113.716 114.554 -0.572 0.000 2.893 96 T HA 0.653 5.003 4.350 0.001 0.000 0.291 96 T C -0.856 173.382 174.700 -0.771 0.000 1.028 96 T CA -0.866 60.938 62.100 -0.493 0.000 0.995 96 T CB 0.595 69.295 68.868 -0.279 0.000 1.051 96 T HN 0.237 nan 8.240 nan 0.000 0.470 97 F N 0.438 120.294 119.950 -0.157 0.000 2.539 97 F HA 0.641 5.168 4.527 0.001 0.000 0.318 97 F C 0.193 175.903 175.800 -0.149 0.000 1.135 97 F CA -0.878 57.020 58.000 -0.171 0.000 0.915 97 F CB 2.196 41.027 39.000 -0.282 0.000 1.176 97 F HN 0.760 nan 8.300 nan 0.000 0.440 98 E N 2.871 123.087 120.200 0.026 0.000 2.248 98 E HA 0.792 5.142 4.350 0.001 0.000 0.267 98 E C -1.588 175.004 176.600 -0.013 0.000 0.877 98 E CA -0.855 55.541 56.400 -0.006 0.000 0.759 98 E CB 2.461 32.142 29.700 -0.031 0.000 1.182 98 E HN 0.551 nan 8.360 nan 0.000 0.418 99 V N 0.483 120.385 119.914 -0.020 0.000 3.159 99 V HA 0.706 4.826 4.120 0.001 0.000 0.308 99 V C -2.800 173.281 176.094 -0.023 0.000 1.190 99 V CA -2.342 59.940 62.300 -0.030 0.000 1.037 99 V CB 1.560 33.364 31.823 -0.032 0.000 1.060 99 V HN 0.586 nan 8.190 nan 0.000 0.437 100 P HA 0.444 nan 4.420 nan 0.000 0.275 100 P C 0.950 178.248 177.300 -0.004 0.000 1.228 100 P CA -0.168 62.924 63.100 -0.013 0.000 0.786 100 P CB 1.415 33.106 31.700 -0.014 0.000 0.927 101 I N 1.525 122.093 120.570 -0.003 0.000 2.361 101 I HA -0.220 3.950 4.170 0.001 0.000 0.251 101 I C 1.929 178.050 176.117 0.006 0.000 1.133 101 I CA 1.726 63.026 61.300 -0.000 0.000 1.413 101 I CB -0.553 37.445 38.000 -0.003 0.000 1.073 101 I HN 0.424 nan 8.210 nan 0.000 0.424 102 D N 0.028 120.433 120.400 0.009 0.000 2.269 102 D HA -0.146 4.495 4.640 0.001 0.000 0.208 102 D C 1.710 178.029 176.300 0.032 0.000 0.963 102 D CA 1.817 55.825 54.000 0.015 0.000 0.864 102 D CB -0.411 40.397 40.800 0.012 0.000 0.936 102 D HN 0.409 nan 8.370 nan 0.000 0.505 103 T N -4.448 110.131 114.554 0.041 0.000 2.955 103 T HA 0.304 4.655 4.350 0.001 0.000 0.251 103 T C 1.845 176.626 174.700 0.135 0.000 1.002 103 T CA 0.304 62.456 62.100 0.086 0.000 0.970 103 T CB 0.098 69.009 68.868 0.073 0.000 1.091 103 T HN 0.157 nan 8.240 nan 0.000 0.495 104 G N 0.940 109.784 108.800 0.074 0.000 3.088 104 G HA2 0.484 4.444 3.960 0.001 0.000 0.217 104 G HA3 0.484 4.444 3.960 0.001 0.000 0.217 104 G C -0.089 174.848 174.900 0.062 0.000 1.159 104 G CA -0.066 45.086 45.100 0.086 0.000 0.760 104 G HN 0.453 nan 8.290 nan 0.000 0.550 105 V N 0.706 120.640 119.914 0.034 0.000 2.638 105 V HA 0.688 4.809 4.120 0.001 0.000 0.306 105 V C 0.327 176.404 176.094 -0.028 0.000 1.052 105 V CA -1.402 60.895 62.300 -0.005 0.000 0.885 105 V CB 1.476 33.294 31.823 -0.009 0.000 0.999 105 V HN 0.308 nan 8.190 nan 0.000 0.424 106 A N 2.496 125.273 122.820 -0.072 0.000 2.540 106 A HA 0.132 4.453 4.320 0.001 0.000 0.239 106 A C 1.225 178.775 177.584 -0.058 0.000 1.061 106 A CA 0.088 52.069 52.037 -0.094 0.000 0.758 106 A CB -0.092 18.819 19.000 -0.148 0.000 0.991 106 A HN 0.941 nan 8.150 nan 0.000 0.502 107 D N 2.040 122.412 120.400 -0.047 0.000 2.149 107 D HA -0.202 4.438 4.640 0.001 0.000 0.194 107 D C 1.479 177.760 176.300 -0.031 0.000 1.001 107 D CA 2.185 56.167 54.000 -0.031 0.000 0.849 107 D CB -0.024 40.761 40.800 -0.026 0.000 0.939 107 D HN 0.779 nan 8.370 nan 0.000 0.449 108 E N 0.503 120.679 120.200 -0.040 0.000 2.130 108 E HA -0.154 4.197 4.350 0.001 0.000 0.196 108 E C 2.088 178.670 176.600 -0.030 0.000 0.998 108 E CA 0.793 57.172 56.400 -0.035 0.000 0.806 108 E CB -0.314 29.361 29.700 -0.042 0.000 0.738 108 E HN 0.607 nan 8.360 nan 0.000 0.459 109 I N -3.203 117.345 120.570 -0.036 0.000 4.025 109 I HA 0.267 4.437 4.170 0.001 0.000 0.336 109 I C 1.298 177.402 176.117 -0.022 0.000 1.390 109 I CA -0.403 60.880 61.300 -0.028 0.000 1.099 109 I CB 0.381 38.362 38.000 -0.032 0.000 1.049 109 I HN -0.186 nan 8.210 nan 0.000 0.394 110 R N 1.922 122.410 120.500 -0.021 0.000 2.140 110 R HA -0.239 4.101 4.340 0.001 0.000 0.250 110 R C 0.603 176.897 176.300 -0.011 0.000 1.150 110 R CA 2.097 58.188 56.100 -0.015 0.000 0.966 110 R CB -0.628 29.664 30.300 -0.012 0.000 0.869 110 R HN 0.506 nan 8.270 nan 0.000 0.445 111 D N -0.678 119.716 120.400 -0.011 0.000 2.593 111 D HA 0.078 4.719 4.640 0.001 0.000 0.241 111 D C 0.511 176.806 176.300 -0.008 0.000 1.257 111 D CA -0.003 53.992 54.000 -0.008 0.000 0.828 111 D CB 0.468 41.264 40.800 -0.007 0.000 1.049 111 D HN 0.133 nan 8.370 nan 0.000 0.490 112 Q N -0.439 119.356 119.800 -0.009 0.000 2.217 112 Q HA 0.260 4.600 4.340 0.001 0.000 0.217 112 Q C 0.074 176.071 176.000 -0.006 0.000 0.844 112 Q CA -0.098 55.700 55.803 -0.007 0.000 0.957 112 Q CB 1.382 30.115 28.738 -0.009 0.000 1.127 112 Q HN 0.284 nan 8.270 nan 0.000 0.503 113 L N 1.694 122.913 121.223 -0.006 0.000 2.380 113 L HA 0.307 4.647 4.340 0.001 0.000 0.273 113 L C -0.010 176.858 176.870 -0.003 0.000 1.138 113 L CA 0.206 55.043 54.840 -0.004 0.000 0.832 113 L CB 0.559 42.614 42.059 -0.006 0.000 1.124 113 L HN -0.063 nan 8.230 nan 0.000 0.454 114 K N 3.072 123.471 120.400 -0.001 0.000 2.502 114 K HA 0.281 4.601 4.320 0.001 0.000 0.257 114 K C -0.927 175.673 176.600 -0.000 0.000 0.938 114 K CA -0.725 55.561 56.287 -0.001 0.000 0.819 114 K CB 2.168 34.668 32.500 0.000 0.000 1.333 114 K HN 0.693 nan 8.250 nan 0.000 0.434 115 E N 1.241 121.440 120.200 -0.002 0.000 2.373 115 E HA 0.310 4.661 4.350 0.001 0.000 0.267 115 E C 0.495 177.095 176.600 0.001 0.000 1.032 115 E CA 0.266 56.665 56.400 -0.002 0.000 0.889 115 E CB 0.697 30.394 29.700 -0.005 0.000 0.984 115 E HN 0.825 nan 8.360 nan 0.000 0.425 116 G N 2.971 111.773 108.800 0.003 0.000 2.232 116 G HA2 -0.263 3.698 3.960 0.001 0.000 0.226 116 G HA3 -0.263 3.698 3.960 0.001 0.000 0.226 116 G C 0.308 175.214 174.900 0.011 0.000 0.996 116 G CA -0.000 45.103 45.100 0.006 0.000 0.626 116 G HN 0.816 nan 8.290 nan 0.000 0.509 117 I N -0.677 119.899 120.570 0.011 0.000 2.532 117 I HA 0.661 4.831 4.170 0.001 0.000 0.292 117 I C -0.424 175.707 176.117 0.023 0.000 1.014 117 I CA -1.119 60.190 61.300 0.015 0.000 1.340 117 I CB 0.959 38.966 38.000 0.011 0.000 1.422 117 I HN -0.079 nan 8.210 nan 0.000 0.528 118 N N 5.119 123.836 118.700 0.028 0.000 2.479 118 N HA 0.490 5.231 4.740 0.001 0.000 0.285 118 N C -0.499 175.037 175.510 0.043 0.000 1.075 118 N CA -0.337 52.737 53.050 0.040 0.000 0.967 118 N CB 2.163 40.673 38.487 0.039 0.000 1.137 118 N HN 0.645 nan 8.380 nan 0.000 0.472 119 V N -1.296 118.657 119.914 0.065 0.000 3.001 119 V HA 0.549 4.669 4.120 0.001 0.000 0.314 119 V C -0.104 176.049 176.094 0.097 0.000 1.099 119 V CA -1.053 61.288 62.300 0.068 0.000 0.989 119 V CB 2.265 34.127 31.823 0.065 0.000 1.040 119 V HN 0.643 nan 8.190 nan 0.000 0.434 120 E N 2.191 122.432 120.200 0.068 0.000 2.174 120 E HA 0.502 4.852 4.350 0.001 0.000 0.282 120 E C -1.586 175.073 176.600 0.099 0.000 0.992 120 E CA -0.642 55.792 56.400 0.056 0.000 0.803 120 E CB 1.336 31.072 29.700 0.061 0.000 1.090 120 E HN 0.866 nan 8.360 nan 0.000 0.396 121 Y N 2.127 122.455 120.300 0.046 0.000 2.524 121 Y HA 0.677 5.227 4.550 0.001 0.000 0.344 121 Y C -1.378 174.666 175.900 0.240 0.000 1.012 121 Y CA -1.385 56.736 58.100 0.034 0.000 1.068 121 Y CB 0.810 39.225 38.460 -0.074 0.000 1.249 121 Y HN 0.339 nan 8.280 nan 0.000 0.468 122 W N 1.869 123.187 121.300 0.029 0.000 2.570 122 W HA 0.566 5.226 4.660 0.001 0.000 0.337 122 W C -0.726 175.843 176.519 0.084 0.000 1.067 122 W CA -1.129 56.184 57.345 -0.053 0.000 1.229 122 W CB 1.804 31.217 29.460 -0.078 0.000 1.355 122 W HN 0.662 nan 8.180 nan 0.000 0.555 123 E N 1.337 121.669 120.200 0.221 0.000 2.256 123 E HA 0.612 4.962 4.350 0.001 0.000 0.268 123 E C -1.426 175.246 176.600 0.119 0.000 0.877 123 E CA -0.426 56.096 56.400 0.203 0.000 0.757 123 E CB 2.047 31.853 29.700 0.177 0.000 1.183 123 E HN 0.207 nan 8.360 nan 0.000 0.418 124 T N 5.072 119.728 114.554 0.170 0.000 3.159 124 T HA 0.329 4.679 4.350 0.001 0.000 0.343 124 T C -0.487 174.308 174.700 0.159 0.000 1.364 124 T CA -0.345 61.824 62.100 0.114 0.000 1.102 124 T CB 0.138 69.038 68.868 0.054 0.000 1.263 124 T HN 0.759 nan 8.240 nan 0.000 0.477 125 L N 3.354 124.640 121.223 0.105 0.000 3.843 125 L HA -0.249 4.091 4.340 0.001 0.000 0.411 125 L C 1.375 178.296 176.870 0.085 0.000 1.205 125 L CA 0.808 55.706 54.840 0.097 0.000 0.945 125 L CB -2.012 40.121 42.059 0.124 0.000 1.929 125 L HN 1.310 nan 8.230 nan 0.000 0.934 126 G N -0.920 107.933 108.800 0.089 0.000 2.179 126 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 126 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 126 G C 0.396 175.340 174.900 0.072 0.000 0.977 126 G CA 0.704 45.852 45.100 0.080 0.000 0.641 126 G HN 0.485 nan 8.290 nan 0.000 0.533 127 R N -0.115 120.427 120.500 0.071 0.000 2.787 127 R HA 0.783 5.123 4.340 0.001 0.000 0.271 127 R C 0.386 176.768 176.300 0.137 0.000 0.993 127 R CA -0.447 55.644 56.100 -0.016 0.000 0.993 127 R CB 1.459 31.548 30.300 -0.352 0.000 1.155 127 R HN 0.542 nan 8.270 nan 0.000 0.486 128 I N -1.783 118.834 120.570 0.079 0.000 2.846 128 I HA 0.693 4.863 4.170 0.001 0.000 0.307 128 I C -1.060 175.231 176.117 0.290 0.000 1.053 128 I CA -1.033 60.385 61.300 0.196 0.000 1.050 128 I CB 2.237 40.213 38.000 -0.040 0.000 1.239 128 I HN 0.317 nan 8.210 nan 0.000 0.439 129 K N 4.355 124.946 120.400 0.319 0.000 2.565 129 K HA 0.566 4.887 4.320 0.001 0.000 0.249 129 K C -1.595 175.053 176.600 0.080 0.000 0.958 129 K CA -0.371 56.051 56.287 0.224 0.000 0.806 129 K CB 1.554 34.166 32.500 0.185 0.000 1.194 129 K HN 0.739 nan 8.250 nan 0.000 0.434 130 I N 6.455 127.043 120.570 0.030 0.000 2.436 130 I HA 0.042 4.212 4.170 0.001 0.000 0.289 130 I C 0.886 176.940 176.117 -0.106 0.000 1.083 130 I CA -0.208 61.096 61.300 0.007 0.000 1.372 130 I CB 0.834 38.835 38.000 0.002 0.000 1.408 130 I HN 0.639 nan 8.210 nan 0.000 0.516 131 M N 5.701 125.188 119.600 -0.188 0.000 2.657 131 M HA 0.177 4.658 4.480 0.001 0.000 0.262 131 M C 0.659 176.848 176.300 -0.185 0.000 1.213 131 M CA 1.032 56.130 55.300 -0.336 0.000 1.182 131 M CB -0.276 31.877 32.600 -0.744 0.000 1.303 131 M HN 0.621 nan 8.290 nan 0.000 0.501 132 R N -0.585 119.860 120.500 -0.092 0.000 2.733 132 R HA 0.679 5.019 4.340 0.001 0.000 0.272 132 R C -1.459 174.835 176.300 -0.010 0.000 1.029 132 R CA -0.734 55.339 56.100 -0.045 0.000 0.888 132 R CB 1.199 31.481 30.300 -0.029 0.000 1.251 132 R HN -0.010 nan 8.270 nan 0.000 0.464 133 I N 2.016 122.583 120.570 -0.004 0.000 2.353 133 I HA 0.295 4.465 4.170 0.001 0.000 0.293 133 I C 0.130 176.255 176.117 0.012 0.000 0.992 133 I CA -1.081 60.223 61.300 0.007 0.000 1.268 133 I CB 1.558 39.560 38.000 0.003 0.000 1.387 133 I HN 0.390 nan 8.210 nan 0.000 0.478 134 K N 3.988 124.400 120.400 0.019 0.000 2.326 134 K HA 0.220 4.540 4.320 0.001 0.000 0.275 134 K C 1.029 177.638 176.600 0.015 0.000 1.018 134 K CA 0.552 56.850 56.287 0.019 0.000 0.962 134 K CB 0.747 33.261 32.500 0.023 0.000 0.953 134 K HN 0.990 nan 8.250 nan 0.000 0.475 135 G N 1.389 110.197 108.800 0.013 0.000 2.245 135 G HA2 -0.389 3.572 3.960 0.001 0.000 0.264 135 G HA3 -0.389 3.572 3.960 0.001 0.000 0.264 135 G C 0.130 175.036 174.900 0.009 0.000 0.985 135 G CA 0.716 45.823 45.100 0.011 0.000 0.625 135 G HN 0.806 nan 8.290 nan 0.000 0.536 136 E N -1.164 119.042 120.200 0.009 0.000 2.313 136 E HA 0.121 4.472 4.350 0.001 0.000 0.190 136 E C 0.538 177.140 176.600 0.003 0.000 1.406 136 E CA 1.192 57.596 56.400 0.006 0.000 0.668 136 E CB -1.298 28.405 29.700 0.006 0.000 1.135 136 E HN 2.399 nan 8.360 nan 0.000 0.375 137 G N 0.000 108.802 108.800 0.003 0.000 5.446 137 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 137 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 137 G CA 0.000 45.101 45.100 0.002 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925