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 3a1p_1_C DATA FIRST_RESID 2 DATA SEQUENCE RLVEIGRFGA PYALKGGLRF RGEPVVLHLE RVYVEGHGWR AIEDLYRVGE DATA SEQUENCE ELVVHLAGVT DRTLAEALVG LRVYAEVADL PPLEEGRYYY FALIGLPVYV DATA SEQUENCE EGRQVGEVVD ILDAGAQDVL IIRGVGERLR DRAERLVPLQ APYVRVEEGS DATA SEQUENCE IHVDPIPGLF D 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.219 176.300 -0.134 0.000 0.893 2 R CA 0.000 56.043 56.100 -0.094 0.000 0.921 2 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 3 L N 2.645 123.749 121.223 -0.199 0.000 2.309 3 L HA 0.649 4.988 4.340 -0.000 0.000 0.282 3 L C -0.467 176.308 176.870 -0.158 0.000 1.036 3 L CA -1.269 53.444 54.840 -0.211 0.000 0.806 3 L CB 2.139 43.934 42.059 -0.441 0.000 1.220 3 L HN -0.166 nan 8.230 nan 0.000 0.429 4 V N 2.148 122.005 119.914 -0.094 0.000 2.487 4 V HA 0.220 4.340 4.120 -0.000 0.000 0.298 4 V C -0.025 176.100 176.094 0.052 0.000 1.028 4 V CA -0.795 61.422 62.300 -0.138 0.000 0.860 4 V CB 1.843 33.391 31.823 -0.458 0.000 0.991 4 V HN 0.746 nan 8.190 nan 0.000 0.427 5 E N 3.870 124.085 120.200 0.025 0.000 2.376 5 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 5 E C 0.665 177.162 176.600 -0.171 0.000 1.009 5 E CA -0.029 56.195 56.400 -0.293 0.000 0.902 5 E CB 0.760 30.278 29.700 -0.303 0.000 0.972 5 E HN 0.779 nan 8.360 nan 0.000 0.439 6 I N 1.035 121.495 120.570 -0.184 0.000 4.403 6 I HA 0.529 4.699 4.170 -0.000 0.000 0.331 6 I C 0.607 176.714 176.117 -0.016 0.000 1.327 6 I CA -0.100 61.186 61.300 -0.023 0.000 1.175 6 I CB 0.881 38.928 38.000 0.079 0.000 1.165 6 I HN 0.538 nan 8.210 nan 0.000 0.413 7 G N 1.342 110.023 108.800 -0.199 0.000 2.335 7 G HA2 0.472 4.431 3.960 -0.000 0.000 0.291 7 G HA3 0.472 4.431 3.960 -0.000 0.000 0.291 7 G C -1.865 172.730 174.900 -0.508 0.000 1.261 7 G CA -0.863 43.962 45.100 -0.457 0.000 0.871 7 G HN 0.304 nan 8.290 nan 0.000 0.491 8 R N -1.057 119.054 120.500 -0.649 0.000 2.668 8 R HA 0.630 4.970 4.340 -0.000 0.000 0.272 8 R C -1.477 174.560 176.300 -0.437 0.000 1.019 8 R CA -0.758 55.063 56.100 -0.464 0.000 0.894 8 R CB 1.364 31.495 30.300 -0.282 0.000 1.228 8 R HN 0.297 nan 8.270 nan 0.000 0.460 9 F N 0.995 120.885 119.950 -0.101 0.000 2.399 9 F HA 0.459 4.986 4.527 -0.000 0.000 0.342 9 F C 1.241 176.997 175.800 -0.073 0.000 1.106 9 F CA 0.543 58.510 58.000 -0.055 0.000 1.196 9 F CB 1.514 40.505 39.000 -0.015 0.000 1.163 9 F HN 0.666 nan 8.300 nan 0.000 0.547 10 G N 0.581 109.482 108.800 0.168 0.000 2.782 10 G HA2 0.607 4.567 3.960 -0.000 0.000 0.201 10 G HA3 0.607 4.567 3.960 -0.000 0.000 0.201 10 G C -0.868 174.072 174.900 0.067 0.000 1.374 10 G CA -0.500 44.641 45.100 0.069 0.000 1.039 10 G HN 0.843 nan 8.290 nan 0.000 0.576 11 A N 0.095 122.941 122.820 0.045 0.000 2.445 11 A HA 0.602 4.922 4.320 -0.000 0.000 0.242 11 A C -2.135 175.470 177.584 0.035 0.000 1.075 11 A CA -0.697 51.360 52.037 0.033 0.000 0.777 11 A CB -0.111 18.909 19.000 0.033 0.000 1.013 11 A HN 0.374 nan 8.150 nan 0.000 0.493 12 P HA 0.138 nan 4.420 nan 0.000 0.270 12 P C -1.098 176.244 177.300 0.071 0.000 1.223 12 P CA 0.505 63.600 63.100 -0.008 0.000 0.785 12 P CB 0.201 31.874 31.700 -0.045 0.000 0.923 13 Y N 2.366 122.636 120.300 -0.050 0.000 2.326 13 Y HA 0.545 5.095 4.550 -0.000 0.000 0.331 13 Y C 0.286 176.205 175.900 0.030 0.000 0.962 13 Y CA -0.065 58.039 58.100 0.006 0.000 1.167 13 Y CB 0.476 38.958 38.460 0.036 0.000 1.148 13 Y HN 0.877 nan 8.280 nan 0.000 0.463 14 A N 3.497 125.976 122.820 -0.568 0.000 6.086 14 A HA -0.269 4.050 4.320 -0.000 0.000 0.252 14 A C -0.524 176.958 177.584 -0.170 0.000 2.197 14 A CA 1.163 52.937 52.037 -0.437 0.000 0.706 14 A CB -1.428 17.274 19.000 -0.496 0.000 1.023 14 A HN 0.963 nan 8.150 nan 0.000 0.358 15 L N -0.747 120.418 121.223 -0.097 0.000 3.016 15 L HA 0.340 4.680 4.340 -0.000 0.000 0.267 15 L C 1.433 178.305 176.870 0.003 0.000 1.182 15 L CA 0.679 55.492 54.840 -0.044 0.000 0.997 15 L CB 0.259 42.292 42.059 -0.042 0.000 1.354 15 L HN 0.584 nan 8.230 nan 0.000 0.569 16 K N 0.457 120.891 120.400 0.056 0.000 2.504 16 K HA 0.362 4.682 4.320 -0.000 0.000 0.199 16 K C 1.224 177.910 176.600 0.144 0.000 1.028 16 K CA 0.574 56.939 56.287 0.130 0.000 1.164 16 K CB 0.175 32.810 32.500 0.225 0.000 0.877 16 K HN 0.338 nan 8.250 nan 0.000 0.508 17 G N 0.907 109.722 108.800 0.026 0.000 2.195 17 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 17 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 17 G C 0.480 175.233 174.900 -0.245 0.000 0.984 17 G CA -0.191 44.870 45.100 -0.065 0.000 0.633 17 G HN 0.499 nan 8.290 nan 0.000 0.525 18 G N -0.105 108.480 108.800 -0.359 0.000 2.391 18 G HA2 0.439 4.399 3.960 -0.000 0.000 0.234 18 G HA3 0.439 4.399 3.960 -0.000 0.000 0.234 18 G C -0.035 174.686 174.900 -0.299 0.000 1.284 18 G CA 0.171 44.853 45.100 -0.697 0.000 0.873 18 G HN 0.802 nan 8.290 nan 0.000 0.549 19 L N 2.085 123.104 121.223 -0.340 0.000 2.365 19 L HA 0.424 4.763 4.340 -0.000 0.000 0.273 19 L C 0.717 177.566 176.870 -0.035 0.000 1.000 19 L CA -0.892 53.817 54.840 -0.219 0.000 0.819 19 L CB 2.091 43.836 42.059 -0.524 0.000 1.284 19 L HN 0.509 nan 8.230 nan 0.000 0.418 20 R N 1.963 122.498 120.500 0.059 0.000 2.491 20 R HA 0.217 4.557 4.340 -0.000 0.000 0.283 20 R C -1.035 175.418 176.300 0.255 0.000 1.072 20 R CA -0.087 56.078 56.100 0.109 0.000 1.048 20 R CB 0.720 31.068 30.300 0.080 0.000 0.983 20 R HN 0.289 nan 8.270 nan 0.000 0.450 21 F N 3.483 123.474 119.950 0.068 0.000 2.444 21 F HA 0.360 4.887 4.527 0.000 0.000 0.342 21 F C -0.401 175.387 175.800 -0.021 0.000 1.121 21 F CA -0.855 57.179 58.000 0.057 0.000 0.997 21 F CB 0.942 39.957 39.000 0.025 0.000 1.130 21 F HN 0.206 nan 8.300 nan 0.000 0.454 22 R N 4.979 125.002 120.500 -0.796 0.000 2.371 22 R HA 0.683 5.023 4.340 -0.000 0.000 0.312 22 R C -0.094 175.643 176.300 -0.938 0.000 0.980 22 R CA -0.505 55.228 56.100 -0.612 0.000 0.867 22 R CB 0.838 30.940 30.300 -0.331 0.000 1.163 22 R HN 0.991 nan 8.270 nan 0.000 0.492 23 G N 1.377 109.729 108.800 -0.746 0.000 2.435 23 G HA2 0.080 4.040 3.960 -0.000 0.000 0.228 23 G HA3 0.080 4.040 3.960 -0.000 0.000 0.228 23 G C -1.329 173.530 174.900 -0.068 0.000 1.198 23 G CA -0.551 44.259 45.100 -0.484 0.000 0.948 23 G HN 0.195 nan 8.290 nan 0.000 0.487 24 E N 0.885 121.144 120.200 0.098 0.000 2.301 24 E HA 0.351 4.701 4.350 -0.000 0.000 0.275 24 E C -1.674 175.045 176.600 0.199 0.000 1.030 24 E CA -1.835 54.639 56.400 0.123 0.000 0.852 24 E CB 1.763 31.515 29.700 0.087 0.000 1.060 24 E HN 0.027 nan 8.360 nan 0.000 0.401 25 P HA -0.138 nan 4.420 nan 0.000 0.222 25 P C 1.354 178.672 177.300 0.029 0.000 1.142 25 P CA 0.481 63.624 63.100 0.072 0.000 0.788 25 P CB 0.310 32.043 31.700 0.056 0.000 0.767 26 V N -0.114 119.858 119.914 0.098 0.000 2.794 26 V HA -0.193 3.927 4.120 -0.000 0.000 0.260 26 V C 2.060 178.161 176.094 0.011 0.000 1.103 26 V CA 1.575 63.954 62.300 0.133 0.000 1.125 26 V CB -0.878 31.058 31.823 0.188 0.000 0.702 26 V HN 0.008 nan 8.190 nan 0.000 0.494 27 V N -0.132 119.731 119.914 -0.086 0.000 2.867 27 V HA -0.171 3.949 4.120 -0.000 0.000 0.260 27 V C 1.999 177.942 176.094 -0.252 0.000 1.099 27 V CA 2.067 64.220 62.300 -0.246 0.000 1.122 27 V CB -0.308 31.130 31.823 -0.641 0.000 0.708 27 V HN 0.631 nan 8.190 nan 0.000 0.490 28 L N -0.526 120.513 121.223 -0.305 0.000 2.465 28 L HA -0.025 4.315 4.340 -0.000 0.000 0.224 28 L C 1.464 178.050 176.870 -0.474 0.000 1.145 28 L CA 1.101 55.695 54.840 -0.410 0.000 0.834 28 L CB -0.497 41.259 42.059 -0.506 0.000 0.944 28 L HN 0.499 nan 8.230 nan 0.000 0.451 29 H N -1.191 117.875 119.070 -0.006 0.000 2.512 29 H HA 0.390 4.945 4.556 -0.000 0.000 0.276 29 H C -0.255 175.079 175.328 0.009 0.000 1.126 29 H CA -0.364 55.690 56.048 0.010 0.000 1.060 29 H CB 0.384 30.165 29.762 0.032 0.000 1.646 29 H HN 0.103 nan 8.280 nan 0.000 0.571 30 L N 0.256 121.505 121.223 0.043 0.000 2.330 30 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 30 L C 1.077 177.962 176.870 0.024 0.000 1.013 30 L CA -0.353 54.512 54.840 0.043 0.000 0.816 30 L CB 2.492 44.569 42.059 0.030 0.000 1.287 30 L HN 0.236 nan 8.230 nan 0.000 0.435 31 E N 1.461 121.680 120.200 0.032 0.000 2.431 31 E HA 0.103 4.453 4.350 -0.000 0.000 0.200 31 E C -0.057 176.567 176.600 0.040 0.000 0.995 31 E CA -0.050 56.364 56.400 0.022 0.000 0.915 31 E CB 0.736 30.440 29.700 0.007 0.000 0.930 31 E HN 0.624 nan 8.360 nan 0.000 0.496 32 R N -0.673 119.873 120.500 0.077 0.000 2.692 32 R HA 0.476 4.816 4.340 -0.000 0.000 0.269 32 R C -1.231 175.252 176.300 0.305 0.000 1.030 32 R CA -0.830 55.368 56.100 0.164 0.000 0.882 32 R CB 1.400 31.778 30.300 0.130 0.000 1.250 32 R HN -0.067 nan 8.270 nan 0.000 0.465 33 V N -1.358 118.783 119.914 0.378 0.000 3.040 33 V HA 0.609 4.728 4.120 -0.000 0.000 0.312 33 V C -1.520 174.759 176.094 0.309 0.000 1.115 33 V CA -1.075 61.443 62.300 0.363 0.000 0.998 33 V CB 1.922 33.843 31.823 0.164 0.000 1.042 33 V HN 0.807 nan 8.190 nan 0.000 0.433 34 Y N 1.843 122.056 120.300 -0.145 0.000 2.342 34 Y HA 0.741 5.290 4.550 -0.000 0.000 0.338 34 Y C -0.373 175.465 175.900 -0.104 0.000 0.965 34 Y CA -0.713 57.085 58.100 -0.504 0.000 1.159 34 Y CB 1.580 39.345 38.460 -1.158 0.000 1.157 34 Y HN 0.644 nan 8.280 nan 0.000 0.486 35 V N 6.803 126.600 119.914 -0.195 0.000 2.407 35 V HA 0.116 4.236 4.120 -0.000 0.000 0.278 35 V C 0.028 176.167 176.094 0.075 0.000 1.037 35 V CA -1.082 61.248 62.300 0.050 0.000 0.900 35 V CB 1.238 33.124 31.823 0.105 0.000 0.983 35 V HN 0.800 nan 8.190 nan 0.000 0.459 36 E N 4.098 124.463 120.200 0.274 0.000 2.820 36 E HA 0.060 4.410 4.350 -0.000 0.000 0.251 36 E C 1.317 178.043 176.600 0.210 0.000 0.944 36 E CA 1.045 57.608 56.400 0.272 0.000 0.955 36 E CB -0.089 29.777 29.700 0.277 0.000 0.904 36 E HN 1.115 nan 8.360 nan 0.000 0.513 37 G N 4.348 113.197 108.800 0.081 0.000 2.184 37 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 37 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 37 G C 0.461 175.160 174.900 -0.335 0.000 0.975 37 G CA 0.792 45.838 45.100 -0.090 0.000 0.642 37 G HN 0.797 nan 8.290 nan 0.000 0.536 38 H N -0.583 118.396 119.070 -0.152 0.000 3.440 38 H HA 0.484 5.039 4.556 -0.000 0.000 0.259 38 H C 1.625 176.744 175.328 -0.349 0.000 1.120 38 H CA 0.954 56.892 56.048 -0.183 0.000 1.191 38 H CB 0.888 30.587 29.762 -0.106 0.000 1.537 38 H HN 1.401 nan 8.280 nan 0.000 0.547 39 G N 0.483 108.865 108.800 -0.697 0.000 2.642 39 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.231 39 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.231 39 G C -0.633 173.725 174.900 -0.902 0.000 1.338 39 G CA -0.444 43.958 45.100 -1.162 0.000 0.883 39 G HN 0.295 nan 8.290 nan 0.000 0.570 40 W N 0.852 121.957 121.300 -0.325 0.000 2.210 40 W HA 0.624 5.284 4.660 -0.000 0.000 0.330 40 W C 0.956 177.451 176.519 -0.040 0.000 1.334 40 W CA -0.083 57.218 57.345 -0.073 0.000 1.227 40 W CB 0.559 30.047 29.460 0.046 0.000 1.178 40 W HN 0.411 nan 8.180 nan 0.000 0.560 41 R N 2.313 122.989 120.500 0.293 0.000 2.522 41 R HA 0.510 4.850 4.340 -0.000 0.000 0.283 41 R C -0.490 175.923 176.300 0.187 0.000 1.074 41 R CA -1.200 55.006 56.100 0.176 0.000 0.925 41 R CB 1.123 31.486 30.300 0.106 0.000 1.205 41 R HN 0.542 nan 8.270 nan 0.000 0.436 42 A N 3.550 126.447 122.820 0.128 0.000 2.351 42 A HA 0.476 4.796 4.320 -0.000 0.000 0.257 42 A C 0.298 177.930 177.584 0.079 0.000 1.087 42 A CA -0.361 51.733 52.037 0.095 0.000 0.798 42 A CB 0.233 19.268 19.000 0.057 0.000 1.033 42 A HN 0.681 nan 8.150 nan 0.000 0.488 43 I N 2.178 122.786 120.570 0.063 0.000 2.291 43 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 43 I C 0.932 177.072 176.117 0.038 0.000 1.064 43 I CA 0.115 61.442 61.300 0.045 0.000 1.269 43 I CB 0.709 38.718 38.000 0.014 0.000 1.418 43 I HN 0.890 nan 8.210 nan 0.000 0.485 44 E N 3.053 123.283 120.200 0.050 0.000 2.072 44 E HA -0.090 4.259 4.350 -0.000 0.000 0.190 44 E C -0.011 176.605 176.600 0.027 0.000 0.982 44 E CA 0.850 57.274 56.400 0.039 0.000 0.803 44 E CB 0.235 29.962 29.700 0.045 0.000 0.755 44 E HN 0.523 nan 8.360 nan 0.000 0.453 45 D N -0.769 119.659 120.400 0.047 0.000 2.736 45 D HA 0.391 5.031 4.640 -0.000 0.000 0.223 45 D C -1.856 174.460 176.300 0.026 0.000 1.231 45 D CA -0.509 53.507 54.000 0.026 0.000 0.818 45 D CB 1.780 42.541 40.800 -0.065 0.000 1.587 45 D HN -0.074 nan 8.370 nan 0.000 0.463 46 L N 3.693 124.914 121.223 -0.003 0.000 2.436 46 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 46 L C -1.680 175.174 176.870 -0.027 0.000 0.974 46 L CA -0.720 54.061 54.840 -0.097 0.000 0.826 46 L CB 1.260 43.262 42.059 -0.095 0.000 1.291 46 L HN 0.570 nan 8.230 nan 0.000 0.406 47 Y N 2.154 122.464 120.300 0.016 0.000 2.638 47 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 47 Y C -1.185 174.684 175.900 -0.052 0.000 1.155 47 Y CA -1.456 56.634 58.100 -0.016 0.000 1.046 47 Y CB 1.031 39.487 38.460 -0.008 0.000 1.303 47 Y HN 0.596 nan 8.280 nan 0.000 0.460 48 R N 1.052 121.685 120.500 0.222 0.000 2.486 48 R HA 0.834 5.174 4.340 -0.000 0.000 0.286 48 R C -1.901 174.455 176.300 0.094 0.000 0.999 48 R CA -0.800 55.361 56.100 0.101 0.000 0.993 48 R CB 1.450 31.782 30.300 0.053 0.000 1.084 48 R HN 0.716 nan 8.270 nan 0.000 0.487 49 V N 4.840 124.752 119.914 -0.003 0.000 2.498 49 V HA 0.386 4.505 4.120 -0.000 0.000 0.283 49 V C 0.730 176.818 176.094 -0.010 0.000 1.015 49 V CA 0.145 62.420 62.300 -0.042 0.000 0.867 49 V CB 0.715 32.391 31.823 -0.245 0.000 1.025 49 V HN 1.194 nan 8.190 nan 0.000 0.441 50 G N 4.687 113.497 108.800 0.016 0.000 2.565 50 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.295 50 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.295 50 G C 0.652 175.561 174.900 0.015 0.000 1.165 50 G CA 0.891 46.004 45.100 0.021 0.000 0.977 50 G HN 0.620 nan 8.290 nan 0.000 0.546 51 E N 1.355 121.563 120.200 0.014 0.000 2.447 51 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 51 E C 0.738 177.343 176.600 0.008 0.000 1.028 51 E CA 0.210 56.617 56.400 0.011 0.000 0.876 51 E CB 0.149 29.855 29.700 0.011 0.000 0.885 51 E HN 0.532 nan 8.360 nan 0.000 0.500 52 E N 0.661 120.862 120.200 0.001 0.000 2.283 52 E HA 0.330 4.679 4.350 -0.000 0.000 0.267 52 E C -0.309 176.283 176.600 -0.014 0.000 1.045 52 E CA -0.350 56.048 56.400 -0.004 0.000 0.884 52 E CB 1.805 31.498 29.700 -0.012 0.000 1.106 52 E HN 0.044 nan 8.360 nan 0.000 0.408 53 L N 1.452 122.680 121.223 0.009 0.000 2.329 53 L HA 0.438 4.777 4.340 -0.000 0.000 0.279 53 L C -0.596 176.236 176.870 -0.063 0.000 1.014 53 L CA -0.996 53.837 54.840 -0.011 0.000 0.814 53 L CB 1.761 43.854 42.059 0.057 0.000 1.257 53 L HN 0.161 nan 8.230 nan 0.000 0.424 54 V N 3.790 123.558 119.914 -0.244 0.000 2.448 54 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 54 V C -0.016 175.828 176.094 -0.417 0.000 1.025 54 V CA -0.643 61.438 62.300 -0.365 0.000 0.859 54 V CB 2.191 33.648 31.823 -0.612 0.000 0.988 54 V HN 0.419 nan 8.190 nan 0.000 0.431 55 V N 4.097 123.878 119.914 -0.222 0.000 2.630 55 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 55 V C -0.411 175.540 176.094 -0.239 0.000 1.046 55 V CA -0.666 61.541 62.300 -0.155 0.000 0.934 55 V CB 1.773 33.601 31.823 0.007 0.000 1.003 55 V HN 0.816 nan 8.190 nan 0.000 0.451 56 H N 4.635 123.626 119.070 -0.131 0.000 2.587 56 H HA 0.530 5.086 4.556 -0.000 0.000 0.325 56 H C -0.942 174.354 175.328 -0.052 0.000 1.012 56 H CA -0.371 55.627 56.048 -0.082 0.000 1.213 56 H CB 1.853 31.595 29.762 -0.033 0.000 1.431 56 H HN 0.404 nan 8.280 nan 0.000 0.492 57 L N 1.664 122.886 121.223 -0.002 0.000 2.334 57 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 57 L C 0.695 177.580 176.870 0.025 0.000 1.020 57 L CA -1.157 53.694 54.840 0.017 0.000 0.812 57 L CB 1.451 43.502 42.059 -0.013 0.000 1.264 57 L HN 0.569 nan 8.230 nan 0.000 0.439 58 A N 1.056 123.900 122.820 0.040 0.000 2.524 58 A HA 0.424 4.744 4.320 -0.000 0.000 0.250 58 A C 1.106 178.702 177.584 0.019 0.000 1.078 58 A CA 0.765 52.824 52.037 0.036 0.000 0.761 58 A CB -0.315 18.712 19.000 0.045 0.000 1.012 58 A HN 1.147 nan 8.150 nan 0.000 0.500 59 G N 0.885 109.693 108.800 0.014 0.000 2.175 59 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 59 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 59 G C 0.122 175.009 174.900 -0.022 0.000 0.982 59 G CA 0.149 45.250 45.100 0.002 0.000 0.641 59 G HN 1.569 nan 8.290 nan 0.000 0.527 60 V N 2.299 122.194 119.914 -0.032 0.000 2.220 60 V HA 0.386 4.506 4.120 -0.000 0.000 0.265 60 V C 1.405 177.485 176.094 -0.024 0.000 1.078 60 V CA 0.524 62.783 62.300 -0.068 0.000 0.872 60 V CB 0.434 32.170 31.823 -0.145 0.000 1.121 60 V HN 0.311 nan 8.190 nan 0.000 0.460 61 T N 2.237 116.787 114.554 -0.007 0.000 2.735 61 T HA -0.011 4.339 4.350 -0.000 0.000 0.256 61 T C 0.642 175.353 174.700 0.018 0.000 1.042 61 T CA 1.369 63.481 62.100 0.021 0.000 1.147 61 T CB 0.056 68.932 68.868 0.015 0.000 0.865 61 T HN 0.853 nan 8.240 nan 0.000 0.421 62 D N -0.810 119.586 120.400 -0.007 0.000 2.592 62 D HA 0.401 5.041 4.640 -0.000 0.000 0.259 62 D C 1.040 177.318 176.300 -0.037 0.000 1.144 62 D CA -0.969 53.024 54.000 -0.012 0.000 1.080 62 D CB 0.854 41.647 40.800 -0.011 0.000 1.225 62 D HN -0.140 nan 8.370 nan 0.000 0.619 63 R N -0.943 119.535 120.500 -0.037 0.000 2.081 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 63 R C 1.554 177.824 176.300 -0.050 0.000 1.131 63 R CA 1.887 57.957 56.100 -0.049 0.000 0.960 63 R CB -0.584 29.690 30.300 -0.043 0.000 0.856 63 R HN 0.601 nan 8.270 nan 0.000 0.436 64 T N 1.468 116.000 114.554 -0.038 0.000 2.720 64 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 64 T C 1.738 176.412 174.700 -0.043 0.000 1.037 64 T CA 1.358 63.438 62.100 -0.033 0.000 1.144 64 T CB -0.119 68.736 68.868 -0.022 0.000 0.864 64 T HN 0.202 nan 8.240 nan 0.000 0.444 65 L N 0.454 121.647 121.223 -0.050 0.000 2.201 65 L HA -0.021 4.318 4.340 -0.000 0.000 0.212 65 L C 2.913 179.716 176.870 -0.112 0.000 1.105 65 L CA 0.975 55.775 54.840 -0.066 0.000 0.775 65 L CB -0.537 41.487 42.059 -0.058 0.000 0.913 65 L HN 0.251 nan 8.230 nan 0.000 0.440 66 A N -0.334 122.411 122.820 -0.124 0.000 1.935 66 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 66 A C 2.163 179.659 177.584 -0.147 0.000 1.178 66 A CA 1.137 53.065 52.037 -0.182 0.000 0.640 66 A CB -0.301 18.592 19.000 -0.178 0.000 0.825 66 A HN 0.304 nan 8.150 nan 0.000 0.447 67 E N 0.748 120.894 120.200 -0.090 0.000 2.130 67 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 67 E C 1.873 178.446 176.600 -0.046 0.000 0.998 67 E CA 1.595 57.962 56.400 -0.056 0.000 0.806 67 E CB -0.440 29.239 29.700 -0.036 0.000 0.738 67 E HN 0.495 nan 8.360 nan 0.000 0.459 68 A N -0.072 122.715 122.820 -0.056 0.000 2.015 68 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 68 A C 2.051 179.605 177.584 -0.050 0.000 1.163 68 A CA 1.189 53.206 52.037 -0.033 0.000 0.646 68 A CB -0.390 18.594 19.000 -0.026 0.000 0.806 68 A HN 0.341 nan 8.150 nan 0.000 0.448 69 L N -0.101 121.051 121.223 -0.118 0.000 2.567 69 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 69 L C 0.152 177.049 176.870 0.045 0.000 1.119 69 L CA -0.395 54.385 54.840 -0.101 0.000 0.871 69 L CB -0.192 41.703 42.059 -0.274 0.000 1.036 69 L HN 0.020 nan 8.230 nan 0.000 0.459 70 V N 1.673 121.594 119.914 0.011 0.000 2.644 70 V HA 0.076 4.195 4.120 -0.000 0.000 0.305 70 V C 1.495 177.639 176.094 0.083 0.000 1.053 70 V CA 1.371 63.707 62.300 0.060 0.000 1.186 70 V CB 0.100 31.935 31.823 0.020 0.000 0.895 70 V HN 0.683 nan 8.190 nan 0.000 0.490 71 G N 3.711 112.570 108.800 0.098 0.000 2.205 71 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 71 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 71 G C 0.090 175.022 174.900 0.054 0.000 0.980 71 G CA 0.151 45.283 45.100 0.053 0.000 0.632 71 G HN 0.579 nan 8.290 nan 0.000 0.533 72 L N 0.881 122.172 121.223 0.114 0.000 2.371 72 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 72 L C 1.328 178.191 176.870 -0.011 0.000 1.124 72 L CA -0.798 54.105 54.840 0.104 0.000 0.816 72 L CB 0.649 42.821 42.059 0.189 0.000 1.129 72 L HN 0.132 nan 8.230 nan 0.000 0.448 73 R N 1.447 121.932 120.500 -0.026 0.000 2.543 73 R HA 0.367 4.707 4.340 -0.000 0.000 0.277 73 R C -0.898 175.254 176.300 -0.247 0.000 1.074 73 R CA -0.456 55.526 56.100 -0.196 0.000 1.076 73 R CB 1.012 31.200 30.300 -0.187 0.000 0.993 73 R HN 0.314 nan 8.270 nan 0.000 0.459 74 V N 4.175 123.823 119.914 -0.443 0.000 2.459 74 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 74 V C -0.838 175.038 176.094 -0.363 0.000 1.029 74 V CA -0.705 61.418 62.300 -0.296 0.000 0.874 74 V CB 0.997 32.641 31.823 -0.298 0.000 0.985 74 V HN 0.582 nan 8.190 nan 0.000 0.438 75 Y N 1.904 122.190 120.300 -0.023 0.000 2.630 75 Y HA 0.875 5.425 4.550 -0.001 0.000 0.337 75 Y C 0.355 176.252 175.900 -0.005 0.000 1.051 75 Y CA -0.797 57.275 58.100 -0.047 0.000 1.121 75 Y CB 2.068 40.452 38.460 -0.126 0.000 1.299 75 Y HN 0.743 nan 8.280 nan 0.000 0.498 76 A N 0.552 123.474 122.820 0.171 0.000 2.515 76 A HA 0.653 4.972 4.320 -0.000 0.000 0.296 76 A C -1.432 176.252 177.584 0.167 0.000 1.094 76 A CA -0.823 51.331 52.037 0.194 0.000 0.718 76 A CB 1.600 20.662 19.000 0.104 0.000 1.307 76 A HN 0.639 nan 8.150 nan 0.000 0.408 77 E N 0.640 121.004 120.200 0.273 0.000 2.289 77 E HA 0.392 4.742 4.350 -0.000 0.000 0.278 77 E C 0.783 177.398 176.600 0.025 0.000 1.032 77 E CA -0.109 56.396 56.400 0.174 0.000 0.854 77 E CB 1.059 30.882 29.700 0.206 0.000 1.046 77 E HN 0.365 nan 8.360 nan 0.000 0.409 78 V N 4.627 124.503 119.914 -0.063 0.000 2.317 78 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 78 V C 2.030 178.133 176.094 0.014 0.000 1.065 78 V CA 2.538 64.783 62.300 -0.092 0.000 1.049 78 V CB -0.972 30.794 31.823 -0.096 0.000 0.651 78 V HN 0.853 nan 8.190 nan 0.000 0.450 79 A N -0.595 122.242 122.820 0.028 0.000 2.125 79 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 79 A C 1.834 179.441 177.584 0.038 0.000 1.156 79 A CA 1.810 53.871 52.037 0.039 0.000 0.671 79 A CB -0.434 18.581 19.000 0.024 0.000 0.794 79 A HN 0.596 nan 8.150 nan 0.000 0.459 80 D N -0.520 119.901 120.400 0.036 0.000 2.327 80 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 80 D C 0.598 176.936 176.300 0.064 0.000 0.989 80 D CA 0.056 54.081 54.000 0.042 0.000 0.873 80 D CB -0.161 40.666 40.800 0.045 0.000 0.955 80 D HN 0.397 nan 8.370 nan 0.000 0.515 81 L N 3.152 124.408 121.223 0.056 0.000 2.514 81 L HA 0.073 4.413 4.340 -0.000 0.000 0.280 81 L C -1.827 175.137 176.870 0.156 0.000 1.223 81 L CA -1.049 53.837 54.840 0.078 0.000 0.864 81 L CB -0.275 41.738 42.059 -0.076 0.000 1.118 81 L HN -0.116 nan 8.230 nan 0.000 0.494 82 P HA 0.212 nan 4.420 nan 0.000 0.276 82 P C -2.535 174.877 177.300 0.186 0.000 1.235 82 P CA -1.332 61.844 63.100 0.126 0.000 0.772 82 P CB 0.285 31.996 31.700 0.019 0.000 0.871 83 P HA 0.147 nan 4.420 nan 0.000 0.269 83 P C -0.110 177.185 177.300 -0.008 0.000 1.209 83 P CA 0.249 63.399 63.100 0.083 0.000 0.776 83 P CB 0.414 32.138 31.700 0.041 0.000 0.876 84 L N 1.490 122.664 121.223 -0.083 0.000 2.387 84 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 84 L C 1.389 178.165 176.870 -0.158 0.000 1.059 84 L CA -0.910 53.822 54.840 -0.180 0.000 0.801 84 L CB 0.361 42.217 42.059 -0.338 0.000 1.223 84 L HN 0.452 nan 8.230 nan 0.000 0.456 85 E N 0.248 120.353 120.200 -0.159 0.000 2.421 85 E HA 0.077 4.427 4.350 -0.000 0.000 0.253 85 E C -0.613 175.879 176.600 -0.180 0.000 1.277 85 E CA -0.749 55.571 56.400 -0.134 0.000 0.968 85 E CB 0.532 30.168 29.700 -0.108 0.000 1.040 85 E HN 0.391 nan 8.360 nan 0.000 0.512 86 E N -0.650 119.466 120.200 -0.141 0.000 2.384 86 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 86 E C 0.576 177.063 176.600 -0.189 0.000 1.012 86 E CA 1.443 57.751 56.400 -0.152 0.000 0.901 86 E CB 0.311 29.959 29.700 -0.086 0.000 0.967 86 E HN 0.754 nan 8.360 nan 0.000 0.435 87 G N 4.077 112.716 108.800 -0.267 0.000 2.176 87 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 87 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 87 G C 0.129 174.806 174.900 -0.372 0.000 0.979 87 G CA 0.333 45.298 45.100 -0.225 0.000 0.641 87 G HN 0.507 nan 8.290 nan 0.000 0.530 88 R N -0.948 119.178 120.500 -0.623 0.000 2.740 88 R HA 0.741 5.081 4.340 -0.000 0.000 0.282 88 R C -1.023 174.750 176.300 -0.879 0.000 0.969 88 R CA -0.726 55.062 56.100 -0.521 0.000 0.918 88 R CB 1.410 31.527 30.300 -0.305 0.000 1.175 88 R HN 0.236 nan 8.270 nan 0.000 0.464 89 Y N -0.222 119.990 120.300 -0.148 0.000 2.588 89 Y HA 0.326 4.876 4.550 0.000 0.000 0.343 89 Y C -0.775 175.006 175.900 -0.198 0.000 1.065 89 Y CA -1.025 56.973 58.100 -0.170 0.000 1.038 89 Y CB 1.309 39.712 38.460 -0.095 0.000 1.297 89 Y HN 0.410 nan 8.280 nan 0.000 0.467 90 Y N 0.909 121.205 120.300 -0.008 0.000 2.304 90 Y HA 0.081 4.630 4.550 -0.001 0.000 0.328 90 Y C 0.704 176.544 175.900 -0.100 0.000 1.123 90 Y CA -0.264 57.754 58.100 -0.137 0.000 1.218 90 Y CB 0.486 38.611 38.460 -0.558 0.000 1.207 90 Y HN 0.651 nan 8.280 nan 0.000 0.495 91 Y N 2.335 122.664 120.300 0.049 0.000 2.062 91 Y HA -0.387 4.163 4.550 -0.000 0.000 0.276 91 Y C 2.226 178.135 175.900 0.016 0.000 1.189 91 Y CA 1.774 59.901 58.100 0.044 0.000 1.130 91 Y CB -1.102 37.425 38.460 0.112 0.000 0.959 91 Y HN 0.784 nan 8.280 nan 0.000 0.499 92 F N -0.734 119.401 119.950 0.308 0.000 2.307 92 F HA -0.019 4.507 4.527 -0.001 0.000 0.301 92 F C 2.048 177.936 175.800 0.147 0.000 1.076 92 F CA 0.747 58.854 58.000 0.178 0.000 1.383 92 F CB -1.130 37.943 39.000 0.123 0.000 1.055 92 F HN -0.064 nan 8.300 nan 0.000 0.526 93 A N 1.104 123.658 122.820 -0.444 0.000 1.970 93 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 93 A C 2.251 179.804 177.584 -0.053 0.000 1.170 93 A CA 1.222 53.145 52.037 -0.191 0.000 0.645 93 A CB -0.796 18.048 19.000 -0.260 0.000 0.816 93 A HN 0.518 nan 8.150 nan 0.000 0.447 94 L N -0.556 120.623 121.223 -0.073 0.000 2.168 94 L HA 0.194 4.534 4.340 -0.000 0.000 0.203 94 L C 0.486 177.326 176.870 -0.050 0.000 1.078 94 L CA 0.070 54.853 54.840 -0.095 0.000 0.780 94 L CB -0.361 41.603 42.059 -0.159 0.000 0.939 94 L HN 0.200 nan 8.230 nan 0.000 0.451 95 I N 1.016 121.582 120.570 -0.007 0.000 2.662 95 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 95 I C 1.240 177.380 176.117 0.039 0.000 1.161 95 I CA 1.070 62.381 61.300 0.019 0.000 1.415 95 I CB 0.423 38.466 38.000 0.072 0.000 1.385 95 I HN 0.417 nan 8.210 nan 0.000 0.552 96 G N 5.290 114.098 108.800 0.013 0.000 2.278 96 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.210 96 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.210 96 G C 0.200 175.099 174.900 -0.001 0.000 1.000 96 G CA -0.675 44.434 45.100 0.016 0.000 0.635 96 G HN 0.431 nan 8.290 nan 0.000 0.495 97 L N 3.480 124.696 121.223 -0.012 0.000 2.456 97 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 97 L C -1.312 175.529 176.870 -0.049 0.000 1.189 97 L CA -1.554 53.276 54.840 -0.018 0.000 0.846 97 L CB 0.510 42.550 42.059 -0.031 0.000 1.111 97 L HN 0.095 nan 8.230 nan 0.000 0.475 98 P HA 0.118 nan 4.420 nan 0.000 0.275 98 P C -0.917 176.260 177.300 -0.206 0.000 1.228 98 P CA -0.260 62.741 63.100 -0.164 0.000 0.786 98 P CB 1.497 33.094 31.700 -0.172 0.000 0.927 99 V N 4.073 123.793 119.914 -0.323 0.000 2.417 99 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 99 V C -0.356 175.505 176.094 -0.389 0.000 1.024 99 V CA -0.328 61.822 62.300 -0.249 0.000 0.861 99 V CB 0.586 32.315 31.823 -0.155 0.000 0.985 99 V HN 0.431 nan 8.190 nan 0.000 0.436 100 Y N 2.814 122.951 120.300 -0.270 0.000 2.549 100 Y HA 0.784 5.335 4.550 0.001 0.000 0.339 100 Y C -0.063 175.800 175.900 -0.061 0.000 1.053 100 Y CA -1.131 56.863 58.100 -0.176 0.000 1.105 100 Y CB 2.210 40.573 38.460 -0.162 0.000 1.258 100 Y HN 0.306 nan 8.280 nan 0.000 0.478 101 V N 1.860 121.866 119.914 0.153 0.000 2.567 101 V HA 0.265 4.384 4.120 -0.000 0.000 0.298 101 V C -0.694 175.476 176.094 0.127 0.000 1.047 101 V CA -1.212 61.162 62.300 0.124 0.000 0.880 101 V CB 1.487 33.327 31.823 0.029 0.000 1.009 101 V HN 0.843 nan 8.190 nan 0.000 0.429 102 E N 3.438 123.719 120.200 0.135 0.000 2.586 102 E HA -0.263 4.087 4.350 -0.000 0.000 0.259 102 E C 1.276 177.937 176.600 0.101 0.000 1.107 102 E CA 1.324 57.782 56.400 0.096 0.000 0.754 102 E CB -1.392 28.347 29.700 0.065 0.000 1.335 102 E HN 1.742 nan 8.360 nan 0.000 0.411 103 G N -0.335 108.556 108.800 0.152 0.000 2.179 103 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.260 103 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.260 103 G C 0.252 175.293 174.900 0.235 0.000 0.977 103 G CA 0.593 45.774 45.100 0.135 0.000 0.641 103 G HN 0.293 nan 8.290 nan 0.000 0.533 104 R N 0.303 120.944 120.500 0.236 0.000 2.445 104 R HA 0.469 4.808 4.340 -0.000 0.000 0.308 104 R C 0.201 176.555 176.300 0.090 0.000 0.961 104 R CA -0.699 55.501 56.100 0.166 0.000 0.862 104 R CB 1.354 31.683 30.300 0.048 0.000 1.144 104 R HN 0.384 nan 8.270 nan 0.000 0.447 105 Q N 2.348 122.084 119.800 -0.107 0.000 2.286 105 Q HA 0.093 4.433 4.340 -0.000 0.000 0.267 105 Q C 0.567 176.369 176.000 -0.331 0.000 1.028 105 Q CA -0.158 55.309 55.803 -0.560 0.000 0.901 105 Q CB 1.030 29.382 28.738 -0.643 0.000 1.183 105 Q HN 0.668 nan 8.270 nan 0.000 0.392 106 V N 0.766 120.465 119.914 -0.357 0.000 3.645 106 V HA 0.619 4.739 4.120 -0.000 0.000 0.275 106 V C 0.448 176.360 176.094 -0.304 0.000 1.356 106 V CA 0.716 62.827 62.300 -0.314 0.000 1.051 106 V CB 0.352 31.930 31.823 -0.409 0.000 0.828 106 V HN 0.731 nan 8.190 nan 0.000 0.441 107 G N 0.072 108.687 108.800 -0.308 0.000 2.490 107 G HA2 0.569 4.529 3.960 -0.000 0.000 0.308 107 G HA3 0.569 4.529 3.960 -0.000 0.000 0.308 107 G C -1.874 172.904 174.900 -0.204 0.000 1.286 107 G CA 0.037 45.002 45.100 -0.225 0.000 0.825 107 G HN 0.419 nan 8.290 nan 0.000 0.479 108 E N -0.450 119.671 120.200 -0.133 0.000 2.311 108 E HA 0.461 4.811 4.350 -0.000 0.000 0.281 108 E C -1.214 175.348 176.600 -0.064 0.000 0.905 108 E CA -0.692 55.647 56.400 -0.102 0.000 0.778 108 E CB 2.447 32.096 29.700 -0.085 0.000 1.240 108 E HN 0.357 nan 8.360 nan 0.000 0.410 109 V N 5.006 124.886 119.914 -0.057 0.000 2.450 109 V HA 0.005 4.125 4.120 -0.000 0.000 0.281 109 V C 1.228 177.306 176.094 -0.027 0.000 1.019 109 V CA 0.473 62.747 62.300 -0.043 0.000 1.062 109 V CB 0.695 32.484 31.823 -0.056 0.000 0.979 109 V HN 0.651 nan 8.190 nan 0.000 0.477 110 V N 0.382 120.285 119.914 -0.018 0.000 3.661 110 V HA 0.489 4.609 4.120 -0.000 0.000 0.271 110 V C 0.239 176.337 176.094 0.007 0.000 1.315 110 V CA 0.462 62.761 62.300 -0.003 0.000 1.072 110 V CB 0.385 32.206 31.823 -0.003 0.000 0.830 110 V HN 0.815 nan 8.190 nan 0.000 0.443 111 D N -1.173 119.222 120.400 -0.007 0.000 2.807 111 D HA 0.493 5.133 4.640 -0.000 0.000 0.279 111 D C -1.711 174.557 176.300 -0.054 0.000 1.247 111 D CA -0.370 53.630 54.000 0.000 0.000 0.749 111 D CB 1.691 42.504 40.800 0.022 0.000 1.264 111 D HN 0.129 nan 8.370 nan 0.000 0.421 112 I N 1.481 122.009 120.570 -0.071 0.000 2.533 112 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 112 I C -0.996 175.112 176.117 -0.015 0.000 1.056 112 I CA -1.101 60.079 61.300 -0.200 0.000 1.057 112 I CB 2.002 39.559 38.000 -0.738 0.000 1.240 112 I HN 0.286 nan 8.210 nan 0.000 0.423 113 L N 5.776 126.997 121.223 -0.003 0.000 2.282 113 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 113 L C -0.248 176.685 176.870 0.105 0.000 1.033 113 L CA 0.089 54.969 54.840 0.067 0.000 0.807 113 L CB 1.099 43.177 42.059 0.033 0.000 1.209 113 L HN 0.445 nan 8.230 nan 0.000 0.423 114 D N 4.282 124.779 120.400 0.162 0.000 2.422 114 D HA 0.250 4.890 4.640 -0.000 0.000 0.227 114 D C 0.475 176.825 176.300 0.083 0.000 1.190 114 D CA 0.198 54.293 54.000 0.159 0.000 0.905 114 D CB 1.485 42.373 40.800 0.147 0.000 1.034 114 D HN 0.723 nan 8.370 nan 0.000 0.507 115 A N 2.618 125.475 122.820 0.063 0.000 2.251 115 A HA 0.496 4.816 4.320 -0.000 0.000 0.209 115 A C 1.450 179.054 177.584 0.032 0.000 1.187 115 A CA 0.782 52.842 52.037 0.038 0.000 0.823 115 A CB -0.014 19.001 19.000 0.025 0.000 0.846 115 A HN 0.776 nan 8.150 nan 0.000 0.486 116 G N -0.787 108.036 108.800 0.040 0.000 3.662 116 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.251 116 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.251 116 G C 1.483 176.400 174.900 0.028 0.000 1.815 116 G CA 0.592 45.710 45.100 0.030 0.000 1.373 116 G HN 1.281 nan 8.290 nan 0.000 0.571 117 A N 0.436 123.267 122.820 0.020 0.000 2.014 117 A HA 0.456 4.776 4.320 -0.000 0.000 0.218 117 A C 1.260 178.854 177.584 0.015 0.000 1.163 117 A CA 2.260 54.306 52.037 0.015 0.000 0.652 117 A CB -0.153 18.852 19.000 0.008 0.000 0.808 117 A HN 0.704 nan 8.150 nan 0.000 0.449 118 Q N -0.630 119.181 119.800 0.018 0.000 2.528 118 Q HA 0.395 4.735 4.340 -0.000 0.000 0.289 118 Q C -1.802 174.215 176.000 0.029 0.000 1.091 118 Q CA -0.939 54.872 55.803 0.014 0.000 0.797 118 Q CB 1.595 30.330 28.738 -0.005 0.000 1.466 118 Q HN 0.293 nan 8.270 nan 0.000 0.436 119 D N 1.171 121.582 120.400 0.018 0.000 2.278 119 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 119 D C -0.961 175.315 176.300 -0.040 0.000 1.052 119 D CA -0.292 53.713 54.000 0.009 0.000 0.834 119 D CB 2.372 43.169 40.800 -0.006 0.000 1.194 119 D HN 0.089 nan 8.370 nan 0.000 0.481 120 V N 3.450 123.339 119.914 -0.041 0.000 2.347 120 V HA 0.231 4.350 4.120 -0.000 0.000 0.280 120 V C 0.538 176.590 176.094 -0.070 0.000 1.021 120 V CA -0.758 61.516 62.300 -0.044 0.000 0.847 120 V CB 1.308 33.121 31.823 -0.017 0.000 0.990 120 V HN 0.350 nan 8.190 nan 0.000 0.444 121 L N 5.931 127.112 121.223 -0.069 0.000 2.416 121 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 121 L C -0.176 176.678 176.870 -0.027 0.000 1.161 121 L CA 0.102 54.900 54.840 -0.071 0.000 0.845 121 L CB 0.591 42.618 42.059 -0.053 0.000 1.119 121 L HN 0.473 nan 8.230 nan 0.000 0.464 122 I N 5.004 125.558 120.570 -0.028 0.000 2.354 122 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 122 I C -0.202 175.918 176.117 0.005 0.000 1.007 122 I CA -0.277 61.023 61.300 -0.000 0.000 1.167 122 I CB 1.273 39.272 38.000 -0.001 0.000 1.320 122 I HN 0.453 nan 8.210 nan 0.000 0.458 123 I N 5.874 126.463 120.570 0.032 0.000 2.354 123 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 123 I C 0.126 176.248 176.117 0.010 0.000 0.989 123 I CA -0.795 60.519 61.300 0.023 0.000 1.188 123 I CB 1.605 39.644 38.000 0.066 0.000 1.342 123 I HN 0.483 nan 8.210 nan 0.000 0.457 124 R N 5.112 125.599 120.500 -0.021 0.000 2.207 124 R HA 0.479 4.818 4.340 -0.000 0.000 0.334 124 R C -0.011 176.252 176.300 -0.061 0.000 1.013 124 R CA -0.267 55.816 56.100 -0.030 0.000 0.858 124 R CB 0.876 31.159 30.300 -0.029 0.000 1.094 124 R HN 0.758 nan 8.270 nan 0.000 0.457 125 G N 2.357 111.120 108.800 -0.061 0.000 2.594 125 G HA2 0.396 4.356 3.960 -0.000 0.000 0.243 125 G HA3 0.396 4.356 3.960 -0.000 0.000 0.243 125 G C -0.759 174.085 174.900 -0.092 0.000 1.229 125 G CA -0.014 45.028 45.100 -0.098 0.000 0.843 125 G HN 0.692 nan 8.290 nan 0.000 0.578 126 V N -0.321 119.524 119.914 -0.115 0.000 2.577 126 V HA 1.015 5.134 4.120 -0.000 0.000 0.303 126 V C 0.234 176.273 176.094 -0.092 0.000 1.042 126 V CA 0.094 62.335 62.300 -0.099 0.000 0.872 126 V CB 1.141 32.895 31.823 -0.115 0.000 0.998 126 V HN 1.807 nan 8.190 nan 0.000 0.423 127 G N 2.912 111.672 108.800 -0.068 0.000 2.321 127 G HA2 0.388 4.348 3.960 -0.000 0.000 0.296 127 G HA3 0.388 4.348 3.960 -0.000 0.000 0.296 127 G C -0.426 174.450 174.900 -0.041 0.000 1.287 127 G CA 0.101 45.167 45.100 -0.057 0.000 0.846 127 G HN 0.616 nan 8.290 nan 0.000 0.508 128 E N -0.330 119.850 120.200 -0.034 0.000 2.030 128 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 128 E C 0.658 177.244 176.600 -0.023 0.000 0.974 128 E CA 0.236 56.621 56.400 -0.025 0.000 0.807 128 E CB 0.000 29.688 29.700 -0.021 0.000 0.771 128 E HN 0.200 nan 8.360 nan 0.000 0.451 129 R N 1.461 121.947 120.500 -0.023 0.000 2.623 129 R HA -0.023 4.317 4.340 -0.000 0.000 0.271 129 R C 1.243 177.531 176.300 -0.020 0.000 1.043 129 R CA -0.003 56.085 56.100 -0.019 0.000 1.083 129 R CB 0.233 30.522 30.300 -0.018 0.000 0.974 129 R HN 0.145 nan 8.270 nan 0.000 0.436 130 L N 3.173 124.387 121.223 -0.015 0.000 2.191 130 L HA -0.099 4.240 4.340 -0.000 0.000 0.212 130 L C 2.338 179.200 176.870 -0.014 0.000 1.103 130 L CA 1.708 56.540 54.840 -0.014 0.000 0.769 130 L CB -0.366 41.687 42.059 -0.010 0.000 0.908 130 L HN 0.592 nan 8.230 nan 0.000 0.438 131 R N -0.596 119.897 120.500 -0.012 0.000 2.148 131 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 131 R C 1.328 177.620 176.300 -0.015 0.000 1.103 131 R CA 1.581 57.676 56.100 -0.009 0.000 0.983 131 R CB -0.222 30.074 30.300 -0.007 0.000 0.874 131 R HN 0.472 nan 8.270 nan 0.000 0.451 132 D N -0.013 120.371 120.400 -0.026 0.000 2.347 132 D HA -0.068 4.571 4.640 -0.000 0.000 0.215 132 D C 0.965 177.235 176.300 -0.050 0.000 0.976 132 D CA 0.687 54.660 54.000 -0.044 0.000 0.884 132 D CB 0.075 40.843 40.800 -0.053 0.000 0.915 132 D HN 0.256 nan 8.370 nan 0.000 0.526 133 R N 0.590 121.069 120.500 -0.035 0.000 2.426 133 R HA 0.320 4.659 4.340 -0.000 0.000 0.263 133 R C 0.612 176.900 176.300 -0.020 0.000 0.961 133 R CA -0.294 55.785 56.100 -0.034 0.000 1.086 133 R CB 0.657 30.939 30.300 -0.029 0.000 1.186 133 R HN -0.018 nan 8.270 nan 0.000 0.537 134 A N 1.414 124.228 122.820 -0.010 0.000 2.366 134 A HA 0.074 4.394 4.320 -0.000 0.000 0.250 134 A C -0.121 177.472 177.584 0.015 0.000 1.099 134 A CA -0.129 51.911 52.037 0.006 0.000 0.794 134 A CB 0.348 19.358 19.000 0.018 0.000 1.056 134 A HN 0.223 nan 8.150 nan 0.000 0.499 135 E N 0.246 120.461 120.200 0.024 0.000 2.146 135 E HA 0.353 4.703 4.350 -0.000 0.000 0.282 135 E C -0.669 175.967 176.600 0.061 0.000 0.989 135 E CA -0.580 55.840 56.400 0.033 0.000 0.799 135 E CB 0.599 30.312 29.700 0.022 0.000 1.088 135 E HN 0.434 nan 8.360 nan 0.000 0.397 136 R N 2.963 123.522 120.500 0.098 0.000 2.711 136 R HA 0.493 4.833 4.340 -0.000 0.000 0.284 136 R C -0.988 175.371 176.300 0.099 0.000 0.968 136 R CA -1.103 55.083 56.100 0.142 0.000 0.924 136 R CB 0.908 31.422 30.300 0.358 0.000 1.162 136 R HN 0.366 nan 8.270 nan 0.000 0.465 137 L N 1.544 122.793 121.223 0.043 0.000 2.329 137 L HA 0.597 4.936 4.340 -0.000 0.000 0.279 137 L C -0.435 176.427 176.870 -0.013 0.000 1.014 137 L CA -0.678 54.172 54.840 0.016 0.000 0.814 137 L CB 1.989 44.050 42.059 0.003 0.000 1.257 137 L HN 0.219 nan 8.230 nan 0.000 0.424 138 V N 3.143 123.057 119.914 0.001 0.000 2.733 138 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 138 V C -2.485 173.601 176.094 -0.013 0.000 1.084 138 V CA -1.576 60.725 62.300 0.002 0.000 0.905 138 V CB 2.354 34.200 31.823 0.039 0.000 1.010 138 V HN 0.532 nan 8.190 nan 0.000 0.424 139 P HA 0.160 nan 4.420 nan 0.000 0.271 139 P C 0.602 177.836 177.300 -0.109 0.000 1.233 139 P CA -0.147 62.914 63.100 -0.064 0.000 0.764 139 P CB 0.933 32.592 31.700 -0.067 0.000 0.825 140 L N 4.631 125.803 121.223 -0.086 0.000 2.012 140 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 140 L C 1.545 178.356 176.870 -0.098 0.000 1.073 140 L CA 2.172 56.959 54.840 -0.089 0.000 0.748 140 L CB -1.055 40.961 42.059 -0.072 0.000 0.891 140 L HN 0.268 nan 8.230 nan 0.000 0.431 141 Q N 0.742 120.491 119.800 -0.085 0.000 2.515 141 Q HA 0.268 4.608 4.340 -0.000 0.000 0.214 141 Q C 0.544 176.453 176.000 -0.152 0.000 0.971 141 Q CA 0.609 56.363 55.803 -0.083 0.000 0.952 141 Q CB -0.739 27.970 28.738 -0.048 0.000 0.999 141 Q HN 0.591 nan 8.270 nan 0.000 0.524 142 A N 1.636 124.293 122.820 -0.272 0.000 2.407 142 A HA 0.255 4.575 4.320 -0.000 0.000 0.248 142 A C -1.308 176.013 177.584 -0.439 0.000 1.082 142 A CA -1.142 50.601 52.037 -0.491 0.000 0.785 142 A CB 0.173 18.543 19.000 -1.050 0.000 1.020 142 A HN 0.092 nan 8.150 nan 0.000 0.489 143 P HA -0.156 nan 4.420 nan 0.000 0.221 143 P C 0.582 177.835 177.300 -0.078 0.000 1.150 143 P CA 1.437 64.456 63.100 -0.136 0.000 0.800 143 P CB -0.173 31.505 31.700 -0.036 0.000 0.787 144 Y N -1.437 118.869 120.300 0.011 0.000 2.477 144 Y HA 0.394 4.944 4.550 0.000 0.000 0.303 144 Y C 0.379 176.301 175.900 0.037 0.000 1.202 144 Y CA -0.802 57.311 58.100 0.021 0.000 1.282 144 Y CB -0.902 37.564 38.460 0.011 0.000 1.071 144 Y HN -0.349 nan 8.280 nan 0.000 0.510 145 V N 2.537 122.419 119.914 -0.054 0.000 2.417 145 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 145 V C -0.430 175.679 176.094 0.024 0.000 1.024 145 V CA -1.039 61.269 62.300 0.013 0.000 0.861 145 V CB 1.677 33.453 31.823 -0.078 0.000 0.985 145 V HN 0.337 nan 8.190 nan 0.000 0.436 146 R N 3.458 124.007 120.500 0.081 0.000 2.437 146 R HA 0.732 5.071 4.340 -0.000 0.000 0.310 146 R C -1.690 174.658 176.300 0.080 0.000 0.955 146 R CA -0.429 55.718 56.100 0.079 0.000 0.851 146 R CB 1.931 32.292 30.300 0.101 0.000 1.161 146 R HN 0.537 nan 8.270 nan 0.000 0.446 147 V N 4.796 124.719 119.914 0.015 0.000 2.370 147 V HA 0.341 4.460 4.120 -0.000 0.000 0.283 147 V C -0.111 175.980 176.094 -0.005 0.000 1.023 147 V CA -0.620 61.641 62.300 -0.066 0.000 0.857 147 V CB 1.333 32.964 31.823 -0.319 0.000 0.985 147 V HN 0.783 nan 8.190 nan 0.000 0.443 148 E N 2.736 122.961 120.200 0.043 0.000 2.405 148 E HA 0.296 4.646 4.350 -0.000 0.000 0.249 148 E C 1.124 177.744 176.600 0.034 0.000 1.028 148 E CA -0.547 55.887 56.400 0.057 0.000 0.897 148 E CB 1.084 30.844 29.700 0.100 0.000 1.262 148 E HN 0.803 nan 8.360 nan 0.000 0.442 149 E N -0.174 120.056 120.200 0.049 0.000 2.085 149 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 149 E C 0.918 177.546 176.600 0.046 0.000 0.994 149 E CA 1.335 57.767 56.400 0.053 0.000 0.801 149 E CB -0.049 29.683 29.700 0.054 0.000 0.743 149 E HN 0.455 nan 8.360 nan 0.000 0.453 150 G N 0.664 109.495 108.800 0.052 0.000 4.379 150 G HA2 0.339 4.299 3.960 -0.000 0.000 0.290 150 G HA3 0.339 4.299 3.960 -0.000 0.000 0.290 150 G C -0.520 174.422 174.900 0.070 0.000 1.065 150 G CA 0.176 45.309 45.100 0.055 0.000 0.833 150 G HN 0.331 nan 8.290 nan 0.000 0.512 151 S N -0.754 114.983 115.700 0.062 0.000 2.611 151 S HA 0.650 5.120 4.470 -0.000 0.000 0.270 151 S C -1.559 173.039 174.600 -0.004 0.000 1.131 151 S CA -0.842 57.395 58.200 0.062 0.000 0.826 151 S CB 1.372 64.648 63.200 0.127 0.000 1.095 151 S HN 0.158 nan 8.310 nan 0.000 0.461 152 I N 1.983 122.487 120.570 -0.110 0.000 2.498 152 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 152 I C -0.821 175.142 176.117 -0.256 0.000 1.032 152 I CA -0.603 60.638 61.300 -0.098 0.000 1.073 152 I CB 1.941 39.900 38.000 -0.069 0.000 1.251 152 I HN 0.671 nan 8.210 nan 0.000 0.426 153 H N 5.361 124.488 119.070 0.094 0.000 2.489 153 H HA 0.527 5.083 4.556 0.000 0.000 0.343 153 H C -1.053 174.353 175.328 0.130 0.000 1.086 153 H CA -0.696 55.424 56.048 0.121 0.000 1.198 153 H CB 2.673 32.473 29.762 0.064 0.000 1.490 153 H HN 0.181 nan 8.280 nan 0.000 0.504 154 V N 2.811 122.874 119.914 0.250 0.000 2.487 154 V HA 0.030 4.150 4.120 -0.000 0.000 0.298 154 V C 0.140 176.396 176.094 0.270 0.000 1.028 154 V CA -0.796 61.677 62.300 0.288 0.000 0.860 154 V CB 2.144 34.199 31.823 0.386 0.000 0.991 154 V HN 0.707 nan 8.190 nan 0.000 0.427 155 D N 6.836 127.384 120.400 0.247 0.000 2.500 155 D HA 0.249 4.889 4.640 -0.000 0.000 0.219 155 D C -2.183 174.164 176.300 0.078 0.000 1.137 155 D CA -1.680 52.417 54.000 0.161 0.000 0.946 155 D CB 1.308 42.196 40.800 0.148 0.000 1.022 155 D HN 0.310 nan 8.370 nan 0.000 0.518 156 P HA -0.007 nan 4.420 nan 0.000 0.260 156 P C 0.361 177.561 177.300 -0.167 0.000 1.185 156 P CA -0.033 63.055 63.100 -0.019 0.000 0.763 156 P CB 0.282 32.112 31.700 0.217 0.000 0.776 157 I N 2.086 122.423 120.570 -0.388 0.000 2.612 157 I HA 0.464 4.634 4.170 -0.000 0.000 0.295 157 I C -2.363 173.628 176.117 -0.210 0.000 1.011 157 I CA -3.347 57.755 61.300 -0.331 0.000 1.326 157 I CB -0.089 37.616 38.000 -0.491 0.000 1.427 157 I HN 0.067 nan 8.210 nan 0.000 0.537 158 P HA 0.059 nan 4.420 nan 0.000 0.256 158 P C 0.722 177.966 177.300 -0.094 0.000 1.173 158 P CA 1.346 64.395 63.100 -0.084 0.000 0.768 158 P CB 0.297 31.960 31.700 -0.062 0.000 0.758 159 G N 2.581 111.339 108.800 -0.071 0.000 2.195 159 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 159 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 159 G C 0.706 175.537 174.900 -0.116 0.000 0.984 159 G CA 0.194 45.253 45.100 -0.068 0.000 0.633 159 G HN 0.542 nan 8.290 nan 0.000 0.525 160 L N -0.476 120.617 121.223 -0.216 0.000 2.083 160 L HA 0.358 4.698 4.340 -0.000 0.000 0.209 160 L C 1.814 178.409 176.870 -0.459 0.000 1.083 160 L CA 2.188 56.788 54.840 -0.401 0.000 0.752 160 L CB -0.356 41.326 42.059 -0.629 0.000 0.899 160 L HN 0.236 nan 8.230 nan 0.000 0.433 161 F N -1.109 118.821 119.950 -0.033 0.000 2.668 161 F HA 0.285 4.810 4.527 -0.002 0.000 0.301 161 F C 0.721 176.508 175.800 -0.022 0.000 1.106 161 F CA -1.284 56.702 58.000 -0.023 0.000 1.289 161 F CB -0.496 38.491 39.000 -0.022 0.000 1.006 161 F HN -0.001 nan 8.300 nan 0.000 0.535 162 D N 0.000 120.456 120.400 0.093 0.000 6.856 162 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 162 D CA 0.000 54.034 54.000 0.056 0.000 0.868 162 D CB 0.000 40.810 40.800 0.017 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683