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 2uxc_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 0.000 0.000 0.244 2 G C 0.000 174.939 174.900 0.066 0.000 0.946 2 G CA 0.000 45.128 45.100 0.047 0.000 0.502 3 R N 0.948 121.491 120.500 0.072 0.000 4.712 3 R HA -0.154 4.186 4.340 0.000 0.000 0.137 3 R C 1.044 177.436 176.300 0.152 0.000 0.264 3 R CA 0.689 56.850 56.100 0.102 0.000 0.887 3 R CB -1.832 28.516 30.300 0.080 0.000 1.016 3 R HN 0.856 nan 8.270 nan 0.000 0.307 4 Y N 1.196 121.503 120.300 0.012 0.000 2.729 4 Y HA -0.472 4.078 4.550 0.000 0.000 0.477 4 Y C 0.842 176.747 175.900 0.007 0.000 1.073 4 Y CA 1.872 59.975 58.100 0.005 0.000 2.953 4 Y CB -0.946 37.511 38.460 -0.005 0.000 1.086 4 Y HN 0.598 nan 8.280 nan 0.000 0.604 5 I N 0.246 120.504 120.570 -0.520 0.000 7.634 5 I HA 0.033 4.203 4.170 0.000 0.000 0.126 5 I C 0.199 175.804 176.117 -0.853 0.000 1.842 5 I CA 1.078 62.054 61.300 -0.539 0.000 2.040 5 I CB -1.488 36.380 38.000 -0.220 0.000 3.684 5 I HN 1.140 nan 8.210 nan 0.000 0.170 6 G N 5.804 113.990 108.800 -1.023 0.000 2.342 6 G HA2 0.610 4.570 3.960 0.000 0.000 0.297 6 G HA3 0.610 4.570 3.960 0.000 0.000 0.297 6 G C -3.179 171.556 174.900 -0.274 0.000 1.313 6 G CA -0.722 43.996 45.100 -0.636 0.000 0.830 6 G HN 0.263 nan 8.290 nan 0.000 0.506 7 P HA 0.191 nan 4.420 nan 0.000 0.261 7 P C 0.625 178.014 177.300 0.148 0.000 1.183 7 P CA 0.035 63.161 63.100 0.044 0.000 0.761 7 P CB 1.498 33.226 31.700 0.047 0.000 0.785 8 V N 3.219 123.194 119.914 0.102 0.000 2.490 8 V HA -0.057 4.063 4.120 0.000 0.000 0.238 8 V C 1.711 177.822 176.094 0.030 0.000 1.056 8 V CA 1.060 63.428 62.300 0.114 0.000 1.075 8 V CB -0.611 31.267 31.823 0.092 0.000 0.746 8 V HN 0.553 nan 8.190 nan 0.000 0.479 9 C N 3.226 122.525 119.300 -0.002 0.000 3.849 9 C HA 0.125 4.585 4.460 0.000 0.000 0.555 9 C C 1.882 176.846 174.990 -0.044 0.000 1.046 9 C CA 1.040 60.032 59.018 -0.043 0.000 1.071 9 C CB -2.383 25.327 27.740 -0.050 0.000 1.363 9 C HN 0.667 nan 8.230 nan 0.000 0.633 10 R N -1.077 119.403 120.500 -0.033 0.000 2.599 10 R HA 0.150 4.491 4.340 0.000 0.000 0.248 10 R C 0.983 177.258 176.300 -0.042 0.000 0.970 10 R CA -0.130 55.952 56.100 -0.030 0.000 1.188 10 R CB -0.357 29.948 30.300 0.008 0.000 1.736 10 R HN 0.418 nan 8.270 nan 0.000 0.504 11 L N 0.925 122.117 121.223 -0.052 0.000 2.095 11 L HA 0.029 4.369 4.340 0.000 0.000 0.204 11 L C 2.125 178.934 176.870 -0.102 0.000 1.080 11 L CA 1.102 55.888 54.840 -0.089 0.000 0.759 11 L CB -0.419 41.572 42.059 -0.113 0.000 0.914 11 L HN 0.259 nan 8.230 nan 0.000 0.439 12 C N -0.121 119.114 119.300 -0.109 0.000 2.413 12 C HA -0.129 4.331 4.460 0.000 0.000 0.276 12 C C 2.894 177.815 174.990 -0.117 0.000 1.248 12 C CA 0.440 59.379 59.018 -0.133 0.000 1.742 12 C CB -1.089 26.550 27.740 -0.169 0.000 2.017 12 C HN 0.428 nan 8.230 nan 0.000 0.481 13 R N 0.773 121.208 120.500 -0.107 0.000 2.091 13 R HA -0.158 4.182 4.340 0.000 0.000 0.238 13 R C 2.372 178.637 176.300 -0.058 0.000 1.136 13 R CA 1.722 57.763 56.100 -0.098 0.000 0.959 13 R CB -0.443 29.794 30.300 -0.103 0.000 0.856 13 R HN 0.428 nan 8.270 nan 0.000 0.437 14 R N 1.338 121.806 120.500 -0.054 0.000 2.115 14 R HA -0.085 4.255 4.340 0.000 0.000 0.226 14 R C 1.385 177.647 176.300 -0.063 0.000 1.100 14 R CA 1.456 57.530 56.100 -0.044 0.000 0.980 14 R CB -0.143 30.126 30.300 -0.053 0.000 0.875 14 R HN -0.017 nan 8.270 nan 0.000 0.445 15 E N -0.732 119.418 120.200 -0.084 0.000 2.502 15 E HA 0.170 4.520 4.350 0.000 0.000 0.194 15 E C 1.079 177.631 176.600 -0.079 0.000 1.062 15 E CA 0.803 57.147 56.400 -0.093 0.000 0.867 15 E CB 0.054 29.688 29.700 -0.111 0.000 0.888 15 E HN 0.496 nan 8.360 nan 0.000 0.510 16 G N -0.449 108.311 108.800 -0.067 0.000 2.674 16 G HA2 -0.363 3.597 3.960 0.000 0.000 0.236 16 G HA3 -0.363 3.597 3.960 0.000 0.000 0.236 16 G C 0.547 175.406 174.900 -0.069 0.000 1.178 16 G CA 0.744 45.811 45.100 -0.055 0.000 0.721 16 G HN 0.238 nan 8.290 nan 0.000 0.515 17 V N 1.515 121.382 119.914 -0.079 0.000 2.997 17 V HA 0.521 4.641 4.120 0.000 0.000 0.311 17 V C 0.795 176.804 176.094 -0.141 0.000 1.066 17 V CA -0.252 61.995 62.300 -0.088 0.000 1.039 17 V CB 1.769 33.553 31.823 -0.066 0.000 1.081 17 V HN 0.492 nan 8.190 nan 0.000 0.467 18 K N 2.640 122.926 120.400 -0.190 0.000 2.276 18 K HA 0.467 4.787 4.320 0.000 0.000 0.285 18 K C -1.242 175.099 176.600 -0.431 0.000 1.062 18 K CA -0.374 55.704 56.287 -0.348 0.000 0.918 18 K CB 0.339 32.555 32.500 -0.473 0.000 1.055 18 K HN 0.545 nan 8.250 nan 0.000 0.477 19 L N 5.843 126.838 121.223 -0.379 0.000 2.280 19 L HA 0.286 4.626 4.340 0.000 0.000 0.287 19 L C -0.809 175.851 176.870 -0.351 0.000 1.023 19 L CA -1.057 53.620 54.840 -0.272 0.000 0.819 19 L CB 0.642 42.606 42.059 -0.159 0.000 1.212 19 L HN 0.584 nan 8.230 nan 0.000 0.420 20 Y N 4.747 124.983 120.300 -0.106 0.000 2.620 20 Y HA 0.177 4.727 4.550 0.000 0.000 0.352 20 Y C 0.816 176.672 175.900 -0.072 0.000 1.140 20 Y CA -0.136 57.908 58.100 -0.094 0.000 1.529 20 Y CB 0.076 38.488 38.460 -0.079 0.000 1.321 20 Y HN 0.514 nan 8.280 nan 0.000 0.501 21 L N 2.845 124.074 121.223 0.010 0.000 3.066 21 L HA 0.284 4.624 4.340 0.000 0.000 0.265 21 L C 0.916 177.818 176.870 0.052 0.000 1.232 21 L CA 0.266 55.111 54.840 0.007 0.000 1.031 21 L CB 0.194 42.245 42.059 -0.015 0.000 1.379 21 L HN 0.533 nan 8.230 nan 0.000 0.563 22 K N -0.832 119.629 120.400 0.102 0.000 2.588 22 K HA 0.265 4.585 4.320 0.000 0.000 0.216 22 K C 1.223 177.943 176.600 0.199 0.000 1.382 22 K CA 0.429 56.790 56.287 0.122 0.000 1.008 22 K CB 1.842 34.396 32.500 0.089 0.000 1.138 22 K HN 0.204 nan 8.250 nan 0.000 0.619 23 G N 2.540 111.511 108.800 0.285 0.000 3.099 23 G HA2 -0.425 3.535 3.960 0.000 0.000 0.331 23 G HA3 -0.425 3.535 3.960 0.000 0.000 0.331 23 G C 0.259 175.445 174.900 0.476 0.000 1.216 23 G CA 0.993 46.336 45.100 0.405 0.000 0.977 23 G HN 0.397 nan 8.290 nan 0.000 0.600 24 E N 1.115 121.502 120.200 0.312 0.000 2.447 24 E HA 0.414 4.764 4.350 0.000 0.000 0.259 24 E C 1.428 178.189 176.600 0.267 0.000 1.196 24 E CA 1.138 57.701 56.400 0.271 0.000 0.995 24 E CB 0.253 30.027 29.700 0.124 0.000 0.974 24 E HN 0.985 nan 8.360 nan 0.000 0.465 25 R N 0.821 121.460 120.500 0.231 0.000 2.991 25 R HA -0.267 4.073 4.340 0.000 0.000 0.236 25 R C 1.008 177.394 176.300 0.144 0.000 0.788 25 R CA 1.623 57.816 56.100 0.155 0.000 1.764 25 R CB -2.040 28.318 30.300 0.097 0.000 1.289 25 R HN 0.657 nan 8.270 nan 0.000 0.583 26 C N 0.768 120.159 119.300 0.151 0.000 2.477 26 C HA 0.134 4.594 4.460 0.000 0.000 0.321 26 C C 1.126 176.083 174.990 -0.055 0.000 1.369 26 C CA 0.352 59.370 59.018 -0.000 0.000 1.607 26 C CB -1.571 26.136 27.740 -0.055 0.000 1.632 26 C HN 0.473 nan 8.230 nan 0.000 0.597 27 Y N -0.118 120.260 120.300 0.129 0.000 2.736 27 Y HA 0.113 4.663 4.550 0.000 0.000 0.272 27 Y C 1.901 177.840 175.900 0.065 0.000 1.118 27 Y CA 0.606 58.779 58.100 0.122 0.000 1.248 27 Y CB -0.615 37.901 38.460 0.094 0.000 1.437 27 Y HN 0.196 nan 8.280 nan 0.000 0.481 28 S N 2.139 117.968 115.700 0.214 0.000 2.592 28 S HA 0.011 4.481 4.470 0.000 0.000 0.256 28 S C -2.156 172.487 174.600 0.072 0.000 1.369 28 S CA -0.787 57.483 58.200 0.117 0.000 0.984 28 S CB 0.304 63.556 63.200 0.087 0.000 0.919 28 S HN 0.001 nan 8.310 nan 0.000 0.576 29 P HA 0.237 nan 4.420 nan 0.000 0.271 29 P C -0.178 177.129 177.300 0.012 0.000 1.535 29 P CA 0.339 63.455 63.100 0.026 0.000 0.820 29 P CB -0.292 31.422 31.700 0.023 0.000 1.606 30 K N -2.576 117.833 120.400 0.015 0.000 2.481 30 K HA 0.120 4.440 4.320 0.000 0.000 0.210 30 K C 1.137 177.726 176.600 -0.018 0.000 1.161 30 K CA -0.000 56.287 56.287 0.001 0.000 1.023 30 K CB -0.321 32.186 32.500 0.012 0.000 0.971 30 K HN 0.077 nan 8.250 nan 0.000 0.577 31 C N 1.611 120.895 119.300 -0.026 0.000 2.470 31 C HA 0.063 4.523 4.460 0.000 0.000 0.301 31 C C 1.731 176.668 174.990 -0.090 0.000 1.512 31 C CA 0.890 59.870 59.018 -0.062 0.000 1.678 31 C CB -2.183 25.495 27.740 -0.102 0.000 1.551 31 C HN 0.623 nan 8.230 nan 0.000 0.602 32 A N -1.088 121.683 122.820 -0.080 0.000 3.292 32 A HA -0.328 3.992 4.320 0.000 0.000 0.241 32 A C 1.576 179.073 177.584 -0.145 0.000 0.569 32 A CA 2.024 53.994 52.037 -0.111 0.000 1.149 32 A CB -1.816 17.113 19.000 -0.118 0.000 1.321 32 A HN 0.493 nan 8.150 nan 0.000 0.679 33 M N -0.548 118.968 119.600 -0.141 0.000 2.629 33 M HA -0.067 4.413 4.480 0.000 0.000 0.257 33 M C 1.490 177.723 176.300 -0.112 0.000 1.071 33 M CA 1.970 57.182 55.300 -0.146 0.000 1.077 33 M CB -1.082 31.423 32.600 -0.158 0.000 1.423 33 M HN 0.634 nan 8.290 nan 0.000 0.508 34 E N 0.909 121.055 120.200 -0.090 0.000 2.057 34 E HA 0.035 4.385 4.350 0.000 0.000 0.190 34 E C 0.677 177.241 176.600 -0.060 0.000 0.969 34 E CA 0.769 57.135 56.400 -0.057 0.000 0.812 34 E CB 0.231 29.910 29.700 -0.035 0.000 0.777 34 E HN 0.488 nan 8.360 nan 0.000 0.455 35 R N 0.098 120.550 120.500 -0.079 0.000 2.352 35 R HA 0.592 4.932 4.340 0.000 0.000 0.304 35 R C -0.846 175.353 176.300 -0.169 0.000 1.104 35 R CA -0.491 55.563 56.100 -0.076 0.000 0.991 35 R CB 0.503 30.780 30.300 -0.038 0.000 1.140 35 R HN -0.096 nan 8.270 nan 0.000 0.540 36 R N 1.372 121.699 120.500 -0.288 0.000 2.694 36 R HA -0.038 4.302 4.340 0.000 0.000 0.274 36 R C -2.569 173.300 176.300 -0.717 0.000 1.051 36 R CA -0.295 55.310 56.100 -0.824 0.000 0.655 36 R CB -1.246 28.620 30.300 -0.724 0.000 1.518 36 R HN 0.466 nan 8.270 nan 0.000 0.362 37 P HA -0.099 nan 4.420 nan 0.000 0.237 37 P C -0.132 177.068 177.300 -0.166 0.000 1.178 37 P CA 0.800 63.768 63.100 -0.220 0.000 0.766 37 P CB -0.000 31.643 31.700 -0.095 0.000 0.876 38 Y N -0.964 119.321 120.300 -0.025 0.000 2.336 38 Y HA 0.454 5.004 4.550 0.000 0.000 0.331 38 Y C -2.248 173.639 175.900 -0.022 0.000 1.211 38 Y CA -4.553 53.535 58.100 -0.021 0.000 1.346 38 Y CB -1.345 37.107 38.460 -0.013 0.000 1.271 38 Y HN -0.158 nan 8.280 nan 0.000 0.538 39 P HA -0.033 nan 4.420 nan 0.000 0.267 39 P C -2.501 174.905 177.300 0.178 0.000 1.195 39 P CA -0.632 62.539 63.100 0.118 0.000 0.773 39 P CB 0.117 31.866 31.700 0.082 0.000 0.837 40 P HA 0.211 nan 4.420 nan 0.000 0.274 40 P C 0.330 177.688 177.300 0.098 0.000 1.246 40 P CA 0.714 63.869 63.100 0.092 0.000 0.795 40 P CB 0.257 31.983 31.700 0.044 0.000 1.006 41 G N 0.733 109.582 108.800 0.081 0.000 2.663 41 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 41 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 41 G C 0.564 175.462 174.900 -0.002 0.000 1.288 41 G CA 0.123 45.257 45.100 0.056 0.000 0.836 41 G HN 0.620 nan 8.290 nan 0.000 0.584 42 Q N -0.744 118.997 119.800 -0.099 0.000 2.515 42 Q HA -0.124 4.217 4.340 0.000 0.000 0.215 42 Q C 1.228 176.910 176.000 -0.530 0.000 0.983 42 Q CA 2.039 57.654 55.803 -0.315 0.000 0.905 42 Q CB -0.153 28.341 28.738 -0.406 0.000 0.961 42 Q HN 0.762 nan 8.270 nan 0.000 0.503 43 H N -2.736 116.325 119.070 -0.015 0.000 3.233 43 H HA 0.180 4.736 4.556 0.000 0.000 0.263 43 H C 1.526 176.827 175.328 -0.045 0.000 1.168 43 H CA 0.470 56.498 56.048 -0.032 0.000 1.159 43 H CB 0.636 30.388 29.762 -0.018 0.000 1.593 43 H HN 0.358 nan 8.280 nan 0.000 0.580 44 G N 1.052 109.880 108.800 0.048 0.000 2.499 44 G HA2 -0.257 3.703 3.960 0.000 0.000 0.221 44 G HA3 -0.257 3.703 3.960 0.000 0.000 0.221 44 G C 1.391 176.216 174.900 -0.125 0.000 1.109 44 G CA 0.657 45.791 45.100 0.058 0.000 0.749 44 G HN 0.395 nan 8.290 nan 0.000 0.568 45 Q N -0.539 119.083 119.800 -0.297 0.000 2.378 45 Q HA 0.144 4.484 4.340 0.000 0.000 0.216 45 Q C 0.759 176.654 176.000 -0.176 0.000 0.892 45 Q CA -0.195 55.362 55.803 -0.410 0.000 0.931 45 Q CB 0.466 28.864 28.738 -0.567 0.000 1.086 45 Q HN 0.360 nan 8.270 nan 0.000 0.528 46 K N 1.716 122.064 120.400 -0.087 0.000 2.285 46 K HA 0.014 4.334 4.320 0.000 0.000 0.255 46 K C 0.293 176.879 176.600 -0.024 0.000 1.000 46 K CA -0.126 56.143 56.287 -0.031 0.000 0.887 46 K CB 0.365 32.886 32.500 0.035 0.000 0.997 46 K HN 0.032 nan 8.250 nan 0.000 0.510 47 R N 0.608 121.099 120.500 -0.015 0.000 2.538 47 R HA 0.030 4.370 4.340 0.000 0.000 0.282 47 R C -0.537 175.760 176.300 -0.006 0.000 1.009 47 R CA -0.027 56.066 56.100 -0.011 0.000 1.063 47 R CB 0.374 30.669 30.300 -0.009 0.000 0.945 47 R HN 0.648 nan 8.270 nan 0.000 0.414 48 A N 4.934 127.752 122.820 -0.004 0.000 2.371 48 A HA 0.284 4.604 4.320 0.000 0.000 0.257 48 A C -0.349 177.233 177.584 -0.004 0.000 1.089 48 A CA -0.298 51.738 52.037 -0.002 0.000 0.794 48 A CB 0.480 19.480 19.000 0.001 0.000 1.029 48 A HN 0.841 nan 8.150 nan 0.000 0.488 49 R N 1.328 121.824 120.500 -0.006 0.000 2.387 49 R HA 0.300 4.640 4.340 0.000 0.000 0.314 49 R C -0.157 176.140 176.300 -0.004 0.000 0.958 49 R CA -1.015 55.081 56.100 -0.006 0.000 0.846 49 R CB 1.294 31.588 30.300 -0.010 0.000 1.147 49 R HN 0.686 nan 8.270 nan 0.000 0.447 50 R N 3.609 124.108 120.500 -0.002 0.000 2.638 50 R HA -0.005 4.335 4.340 0.000 0.000 0.351 50 R C -2.031 174.271 176.300 0.002 0.000 0.871 50 R CA -0.604 55.496 56.100 0.000 0.000 1.091 50 R CB -0.276 30.025 30.300 0.002 0.000 0.900 50 R HN 0.442 nan 8.270 nan 0.000 0.405 51 P HA -0.019 nan 4.420 nan 0.000 0.268 51 P C -0.496 176.812 177.300 0.014 0.000 1.208 51 P CA -0.002 63.099 63.100 0.001 0.000 0.777 51 P CB 0.563 32.254 31.700 -0.014 0.000 0.875 52 S N 0.196 115.915 115.700 0.032 0.000 2.632 52 S HA 0.171 4.641 4.470 0.000 0.000 0.271 52 S C 0.704 175.342 174.600 0.062 0.000 1.260 52 S CA -0.445 57.789 58.200 0.057 0.000 1.010 52 S CB 0.867 64.125 63.200 0.096 0.000 0.965 52 S HN 0.294 nan 8.310 nan 0.000 0.534 53 D N 0.415 120.858 120.400 0.071 0.000 2.133 53 D HA -0.166 4.474 4.640 0.000 0.000 0.192 53 D C 1.422 177.786 176.300 0.108 0.000 1.001 53 D CA 2.013 56.056 54.000 0.072 0.000 0.844 53 D CB -0.487 40.358 40.800 0.074 0.000 0.944 53 D HN 0.733 nan 8.370 nan 0.000 0.447 54 Y N 1.200 121.517 120.300 0.029 0.000 2.128 54 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 54 Y C 2.205 178.143 175.900 0.062 0.000 1.154 54 Y CA 1.701 59.836 58.100 0.060 0.000 1.149 54 Y CB -0.797 37.691 38.460 0.046 0.000 0.976 54 Y HN -0.027 nan 8.280 nan 0.000 0.505 55 A N -0.272 122.519 122.820 -0.049 0.000 1.873 55 A HA -0.236 4.084 4.320 0.000 0.000 0.218 55 A C 2.420 179.893 177.584 -0.185 0.000 1.193 55 A CA 2.718 54.662 52.037 -0.155 0.000 0.629 55 A CB -1.498 17.479 19.000 -0.038 0.000 0.826 55 A HN 0.355 nan 8.150 nan 0.000 0.447 56 V N -0.189 119.665 119.914 -0.100 0.000 2.231 56 V HA -0.352 3.768 4.120 0.000 0.000 0.248 56 V C 2.654 178.661 176.094 -0.145 0.000 1.054 56 V CA 2.585 64.828 62.300 -0.096 0.000 1.015 56 V CB -0.915 30.882 31.823 -0.044 0.000 0.638 56 V HN 0.567 nan 8.190 nan 0.000 0.444 57 R N -0.482 119.948 120.500 -0.117 0.000 2.103 57 R HA -0.155 4.185 4.340 0.000 0.000 0.242 57 R C 2.361 178.433 176.300 -0.379 0.000 1.142 57 R CA 1.655 57.682 56.100 -0.123 0.000 0.960 57 R CB -0.569 29.772 30.300 0.069 0.000 0.858 57 R HN 0.416 nan 8.270 nan 0.000 0.439 58 L N 0.975 121.887 121.223 -0.519 0.000 2.017 58 L HA -0.193 4.147 4.340 0.000 0.000 0.208 58 L C 2.041 178.541 176.870 -0.617 0.000 1.073 58 L CA 1.841 56.170 54.840 -0.851 0.000 0.745 58 L CB -0.411 41.173 42.059 -0.792 0.000 0.894 58 L HN 0.236 nan 8.230 nan 0.000 0.432 59 R N 0.028 120.292 120.500 -0.394 0.000 2.081 59 R HA -0.222 4.118 4.340 0.000 0.000 0.235 59 R C 2.043 178.182 176.300 -0.269 0.000 1.131 59 R CA 1.522 57.452 56.100 -0.285 0.000 0.960 59 R CB -0.424 29.760 30.300 -0.193 0.000 0.856 59 R HN 0.435 nan 8.270 nan 0.000 0.436 60 E N 1.095 121.143 120.200 -0.254 0.000 2.110 60 E HA -0.165 4.185 4.350 0.000 0.000 0.193 60 E C 1.952 178.420 176.600 -0.221 0.000 0.988 60 E CA 1.248 57.535 56.400 -0.189 0.000 0.804 60 E CB 0.017 29.636 29.700 -0.135 0.000 0.745 60 E HN -0.017 nan 8.360 nan 0.000 0.458 61 K N 0.062 120.236 120.400 -0.377 0.000 2.057 61 K HA -0.140 4.180 4.320 0.000 0.000 0.206 61 K C 1.908 178.277 176.600 -0.385 0.000 1.050 61 K CA 1.197 57.253 56.287 -0.385 0.000 0.935 61 K CB -0.023 31.982 32.500 -0.825 0.000 0.715 61 K HN 0.177 nan 8.250 nan 0.000 0.439 62 Q N 0.817 120.367 119.800 -0.416 0.000 2.170 62 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 62 Q C 2.052 177.883 176.000 -0.281 0.000 0.976 62 Q CA 1.156 56.747 55.803 -0.353 0.000 0.858 62 Q CB -0.090 28.464 28.738 -0.307 0.000 0.907 62 Q HN 0.334 nan 8.270 nan 0.000 0.433 63 K N 0.504 120.771 120.400 -0.221 0.000 1.973 63 K HA -0.088 4.232 4.320 0.000 0.000 0.210 63 K C 2.067 178.597 176.600 -0.118 0.000 1.045 63 K CA 0.562 56.758 56.287 -0.152 0.000 0.937 63 K CB -0.253 32.179 32.500 -0.113 0.000 0.721 63 K HN 0.130 nan 8.250 nan 0.000 0.438 64 L N 1.837 123.009 121.223 -0.085 0.000 2.051 64 L HA -0.238 4.102 4.340 0.000 0.000 0.214 64 L C 2.343 179.173 176.870 -0.067 0.000 1.076 64 L CA 1.857 56.698 54.840 0.002 0.000 0.758 64 L CB -0.694 41.415 42.059 0.083 0.000 0.890 64 L HN 0.337 nan 8.230 nan 0.000 0.433 65 R N -0.360 119.902 120.500 -0.397 0.000 2.161 65 R HA -0.078 4.263 4.340 0.000 0.000 0.213 65 R C 2.223 178.340 176.300 -0.306 0.000 1.055 65 R CA 0.499 56.170 56.100 -0.716 0.000 0.996 65 R CB -0.022 29.361 30.300 -1.529 0.000 0.901 65 R HN 0.343 nan 8.270 nan 0.000 0.456 66 R N 0.086 120.444 120.500 -0.236 0.000 2.235 66 R HA 0.048 4.388 4.340 0.000 0.000 0.213 66 R C 2.053 178.308 176.300 -0.076 0.000 1.059 66 R CA 0.654 56.654 56.100 -0.165 0.000 0.997 66 R CB 0.000 30.183 30.300 -0.194 0.000 0.884 66 R HN 0.281 nan 8.270 nan 0.000 0.462 67 I N -0.468 120.094 120.570 -0.012 0.000 2.163 67 I HA -0.268 3.902 4.170 0.000 0.000 0.240 67 I C 1.213 177.299 176.117 -0.052 0.000 1.081 67 I CA 1.356 62.645 61.300 -0.019 0.000 1.353 67 I CB -0.134 37.883 38.000 0.028 0.000 1.054 67 I HN 0.128 nan 8.210 nan 0.000 0.407 68 Y N 1.203 121.453 120.300 -0.084 0.000 2.578 68 Y HA 0.145 4.695 4.550 0.000 0.000 0.297 68 Y C 1.827 177.708 175.900 -0.032 0.000 1.176 68 Y CA 0.283 58.352 58.100 -0.052 0.000 1.315 68 Y CB -1.012 37.449 38.460 0.001 0.000 1.031 68 Y HN 0.324 nan 8.280 nan 0.000 0.524 69 G N 1.109 109.961 108.800 0.086 0.000 2.321 69 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 69 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 69 G C 0.196 175.147 174.900 0.085 0.000 1.018 69 G CA 0.511 45.648 45.100 0.061 0.000 0.855 69 G HN 0.409 nan 8.290 nan 0.000 0.507 70 I N 0.551 121.177 120.570 0.095 0.000 2.797 70 I HA 0.420 4.590 4.170 0.000 0.000 0.310 70 I C 1.362 177.529 176.117 0.083 0.000 0.990 70 I CA -0.413 60.960 61.300 0.121 0.000 1.228 70 I CB 1.312 39.434 38.000 0.204 0.000 1.406 70 I HN 0.306 nan 8.210 nan 0.000 0.534 71 S N 1.376 117.145 115.700 0.114 0.000 2.593 71 S HA 0.043 4.513 4.470 0.000 0.000 0.269 71 S C 0.750 175.439 174.600 0.147 0.000 1.334 71 S CA -0.439 57.822 58.200 0.103 0.000 1.015 71 S CB 1.453 64.714 63.200 0.102 0.000 0.912 71 S HN 0.719 nan 8.310 nan 0.000 0.541 72 E N 0.961 121.236 120.200 0.125 0.000 2.150 72 E HA -0.114 4.236 4.350 0.000 0.000 0.193 72 E C 1.971 178.705 176.600 0.224 0.000 0.985 72 E CA 1.100 57.619 56.400 0.198 0.000 0.814 72 E CB -0.199 29.592 29.700 0.151 0.000 0.752 72 E HN 0.678 nan 8.360 nan 0.000 0.466 73 R N 0.407 120.996 120.500 0.149 0.000 2.075 73 R HA -0.064 4.276 4.340 0.000 0.000 0.230 73 R C 2.410 178.781 176.300 0.117 0.000 1.140 73 R CA 2.322 58.488 56.100 0.109 0.000 0.928 73 R CB -0.563 29.785 30.300 0.080 0.000 0.834 73 R HN 0.287 nan 8.270 nan 0.000 0.429 74 Q N -1.139 118.741 119.800 0.134 0.000 2.124 74 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 74 Q C 1.994 178.106 176.000 0.185 0.000 0.977 74 Q CA 1.617 57.498 55.803 0.131 0.000 0.850 74 Q CB -0.270 28.546 28.738 0.129 0.000 0.901 74 Q HN 0.286 nan 8.270 nan 0.000 0.429 75 F N 1.589 121.599 119.950 0.100 0.000 2.069 75 F HA -0.262 4.265 4.527 0.000 0.000 0.298 75 F C 2.474 178.379 175.800 0.176 0.000 1.113 75 F CA 1.816 59.919 58.000 0.171 0.000 1.214 75 F CB -0.155 38.947 39.000 0.171 0.000 0.978 75 F HN -0.106 nan 8.300 nan 0.000 0.474 76 R N 1.035 121.597 120.500 0.103 0.000 2.083 76 R HA -0.186 4.155 4.340 0.000 0.000 0.237 76 R C 1.974 178.178 176.300 -0.160 0.000 1.137 76 R CA 1.988 57.984 56.100 -0.175 0.000 0.951 76 R CB -1.093 29.133 30.300 -0.123 0.000 0.851 76 R HN 0.267 nan 8.270 nan 0.000 0.434 77 N N 0.257 118.922 118.700 -0.059 0.000 2.061 77 N HA -0.177 4.563 4.740 0.000 0.000 0.193 77 N C 1.679 177.139 175.510 -0.083 0.000 1.030 77 N CA 1.678 54.693 53.050 -0.059 0.000 0.856 77 N CB -0.347 38.132 38.487 -0.013 0.000 1.023 77 N HN 0.232 nan 8.380 nan 0.000 0.424 78 L N -0.735 120.463 121.223 -0.041 0.000 2.017 78 L HA -0.160 4.180 4.340 0.000 0.000 0.208 78 L C 2.144 178.914 176.870 -0.166 0.000 1.073 78 L CA 1.049 55.891 54.840 0.004 0.000 0.745 78 L CB -0.427 41.747 42.059 0.192 0.000 0.894 78 L HN 0.112 nan 8.230 nan 0.000 0.432 79 F N 0.942 120.504 119.950 -0.646 0.000 2.161 79 F HA -0.250 4.277 4.527 0.000 0.000 0.300 79 F C 2.531 177.968 175.800 -0.605 0.000 1.089 79 F CA 1.611 58.900 58.000 -1.185 0.000 1.282 79 F CB -0.071 38.125 39.000 -1.341 0.000 1.010 79 F HN 0.056 nan 8.300 nan 0.000 0.485 80 E N 0.378 120.334 120.200 -0.407 0.000 2.072 80 E HA -0.251 4.100 4.350 0.000 0.000 0.191 80 E C 2.151 178.554 176.600 -0.329 0.000 0.985 80 E CA 1.366 57.561 56.400 -0.341 0.000 0.801 80 E CB -0.615 28.980 29.700 -0.176 0.000 0.750 80 E HN 0.670 nan 8.360 nan 0.000 0.452 81 E N 0.576 120.623 120.200 -0.254 0.000 2.153 81 E HA -0.149 4.201 4.350 0.000 0.000 0.194 81 E C 1.873 178.344 176.600 -0.215 0.000 0.988 81 E CA 0.997 57.286 56.400 -0.185 0.000 0.811 81 E CB 0.044 29.674 29.700 -0.118 0.000 0.746 81 E HN 0.173 nan 8.360 nan 0.000 0.466 82 A N 0.283 122.914 122.820 -0.314 0.000 1.897 82 A HA -0.089 4.231 4.320 0.000 0.000 0.215 82 A C 2.350 179.723 177.584 -0.352 0.000 1.181 82 A CA 1.396 53.256 52.037 -0.294 0.000 0.620 82 A CB -0.437 18.374 19.000 -0.315 0.000 0.821 82 A HN 0.262 nan 8.150 nan 0.000 0.443 83 S N 0.146 115.524 115.700 -0.537 0.000 2.370 83 S HA -0.183 4.287 4.470 0.000 0.000 0.226 83 S C 1.928 176.386 174.600 -0.238 0.000 1.033 83 S CA 1.809 59.757 58.200 -0.420 0.000 1.011 83 S CB -0.254 62.666 63.200 -0.468 0.000 0.852 83 S HN 0.646 nan 8.310 nan 0.000 0.457 84 K N 1.070 121.341 120.400 -0.214 0.000 2.097 84 K HA 0.014 4.334 4.320 0.000 0.000 0.205 84 K C 0.655 177.188 176.600 -0.110 0.000 1.050 84 K CA 0.669 56.872 56.287 -0.140 0.000 0.938 84 K CB -0.021 32.404 32.500 -0.125 0.000 0.718 84 K HN 0.249 nan 8.250 nan 0.000 0.442 85 K N 2.065 122.395 120.400 -0.116 0.000 2.286 85 K HA 0.038 4.358 4.320 0.000 0.000 0.256 85 K C -0.006 176.552 176.600 -0.071 0.000 0.999 85 K CA 0.321 56.559 56.287 -0.082 0.000 0.908 85 K CB 0.373 32.828 32.500 -0.075 0.000 0.981 85 K HN 0.029 nan 8.250 nan 0.000 0.500 86 K N 0.439 120.809 120.400 -0.050 0.000 2.218 86 K HA 0.327 4.647 4.320 0.000 0.000 0.276 86 K C 0.197 176.775 176.600 -0.035 0.000 1.022 86 K CA -0.052 56.211 56.287 -0.039 0.000 0.946 86 K CB 0.964 33.447 32.500 -0.028 0.000 1.000 86 K HN 0.840 nan 8.250 nan 0.000 0.468 87 G N 0.149 108.930 108.800 -0.031 0.000 2.640 87 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 87 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 87 G C -0.727 174.157 174.900 -0.026 0.000 1.229 87 G CA -1.221 43.865 45.100 -0.023 0.000 0.796 87 G HN 0.366 nan 8.290 nan 0.000 0.654 88 V N 2.494 122.400 119.914 -0.013 0.000 2.613 88 V HA -0.016 4.104 4.120 0.000 0.000 0.289 88 V C 2.255 178.345 176.094 -0.007 0.000 0.985 88 V CA 1.613 63.910 62.300 -0.005 0.000 1.181 88 V CB -0.018 31.810 31.823 0.009 0.000 0.883 88 V HN 1.037 nan 8.190 nan 0.000 0.465 89 T N 5.135 119.672 114.554 -0.030 0.000 2.653 89 T HA -0.233 4.117 4.350 0.000 0.000 0.268 89 T C 1.974 176.699 174.700 0.042 0.000 1.035 89 T CA 1.909 63.971 62.100 -0.064 0.000 1.154 89 T CB -0.465 68.315 68.868 -0.147 0.000 0.862 89 T HN 0.930 nan 8.240 nan 0.000 0.441 90 G N 1.600 110.457 108.800 0.094 0.000 2.599 90 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 90 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 90 G C 1.930 176.917 174.900 0.146 0.000 1.193 90 G CA 2.031 47.231 45.100 0.166 0.000 0.778 90 G HN 0.662 nan 8.290 nan 0.000 0.589 91 S N 0.353 116.097 115.700 0.073 0.000 2.344 91 S HA -0.135 4.335 4.470 0.000 0.000 0.217 91 S C 2.294 176.913 174.600 0.032 0.000 1.033 91 S CA 1.763 59.983 58.200 0.033 0.000 1.017 91 S CB -0.947 62.258 63.200 0.009 0.000 0.941 91 S HN 0.197 nan 8.310 nan 0.000 0.430 92 V N 2.071 122.004 119.914 0.031 0.000 2.277 92 V HA -0.280 3.840 4.120 0.000 0.000 0.255 92 V C 2.102 178.242 176.094 0.077 0.000 1.074 92 V CA 2.582 64.897 62.300 0.026 0.000 1.058 92 V CB -1.202 30.619 31.823 -0.002 0.000 0.656 92 V HN 0.580 nan 8.190 nan 0.000 0.449 93 F N -0.181 119.717 119.950 -0.087 0.000 2.069 93 F HA -0.234 4.293 4.527 0.000 0.000 0.298 93 F C 2.247 177.997 175.800 -0.083 0.000 1.113 93 F CA 1.725 59.668 58.000 -0.096 0.000 1.214 93 F CB -0.049 38.924 39.000 -0.044 0.000 0.978 93 F HN 0.054 nan 8.300 nan 0.000 0.474 94 L N 0.128 121.257 121.223 -0.157 0.000 2.191 94 L HA -0.181 4.159 4.340 0.000 0.000 0.212 94 L C 2.684 179.449 176.870 -0.174 0.000 1.103 94 L CA 1.071 55.751 54.840 -0.267 0.000 0.769 94 L CB -1.233 40.749 42.059 -0.128 0.000 0.908 94 L HN 0.359 nan 8.230 nan 0.000 0.438 95 G N -0.172 108.570 108.800 -0.096 0.000 2.414 95 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 95 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 95 G C 1.443 176.329 174.900 -0.023 0.000 1.188 95 G CA 0.277 45.340 45.100 -0.061 0.000 0.783 95 G HN 0.098 nan 8.290 nan 0.000 0.537 96 L N 0.529 121.736 121.223 -0.027 0.000 2.012 96 L HA 0.012 4.352 4.340 0.000 0.000 0.210 96 L C 2.928 179.771 176.870 -0.046 0.000 1.073 96 L CA 1.045 55.876 54.840 -0.016 0.000 0.748 96 L CB -0.905 41.166 42.059 0.021 0.000 0.891 96 L HN 0.170 nan 8.230 nan 0.000 0.431 97 L N -0.955 120.162 121.223 -0.177 0.000 1.990 97 L HA -0.252 4.088 4.340 0.000 0.000 0.213 97 L C 2.422 179.330 176.870 0.063 0.000 1.072 97 L CA 1.343 56.028 54.840 -0.260 0.000 0.755 97 L CB -0.414 41.162 42.059 -0.805 0.000 0.889 97 L HN 0.240 nan 8.230 nan 0.000 0.432 98 E N -0.402 119.863 120.200 0.109 0.000 2.463 98 E HA -0.121 4.229 4.350 0.000 0.000 0.201 98 E C 1.730 178.493 176.600 0.271 0.000 1.045 98 E CA 0.607 57.150 56.400 0.238 0.000 0.872 98 E CB 0.047 29.782 29.700 0.057 0.000 0.797 98 E HN 0.265 nan 8.360 nan 0.000 0.538 99 S N -0.513 115.279 115.700 0.153 0.000 2.540 99 S HA 0.206 4.676 4.470 0.000 0.000 0.218 99 S C 0.376 174.988 174.600 0.020 0.000 0.977 99 S CA -0.354 57.864 58.200 0.030 0.000 0.918 99 S CB 0.231 63.379 63.200 -0.087 0.000 0.806 99 S HN 0.126 nan 8.310 nan 0.000 0.496 100 R N 1.496 122.062 120.500 0.110 0.000 2.489 100 R HA 0.101 4.441 4.340 0.000 0.000 0.287 100 R C 1.245 177.639 176.300 0.157 0.000 1.053 100 R CA -0.302 55.873 56.100 0.126 0.000 1.036 100 R CB 0.251 30.647 30.300 0.159 0.000 0.966 100 R HN 0.131 nan 8.270 nan 0.000 0.432 101 L N 4.323 125.648 121.223 0.171 0.000 1.978 101 L HA -0.304 4.036 4.340 0.000 0.000 0.218 101 L C 1.911 178.880 176.870 0.165 0.000 1.075 101 L CA 2.420 57.364 54.840 0.172 0.000 0.767 101 L CB -0.597 41.566 42.059 0.174 0.000 0.890 101 L HN 0.821 nan 8.230 nan 0.000 0.434 102 D N -1.128 119.363 120.400 0.152 0.000 2.172 102 D HA -0.303 4.337 4.640 0.000 0.000 0.196 102 D C 1.807 178.209 176.300 0.170 0.000 0.999 102 D CA 1.906 55.994 54.000 0.146 0.000 0.856 102 D CB -0.915 39.955 40.800 0.117 0.000 0.934 102 D HN 0.632 nan 8.370 nan 0.000 0.453 103 N N 0.379 119.187 118.700 0.180 0.000 2.080 103 N HA -0.145 4.595 4.740 0.000 0.000 0.189 103 N C 1.873 177.545 175.510 0.269 0.000 1.036 103 N CA 2.014 55.180 53.050 0.194 0.000 0.846 103 N CB -0.248 38.374 38.487 0.226 0.000 1.015 103 N HN 0.060 nan 8.380 nan 0.000 0.423 104 V N 0.126 120.200 119.914 0.267 0.000 2.380 104 V HA -0.196 3.924 4.120 0.000 0.000 0.251 104 V C 2.297 178.474 176.094 0.138 0.000 1.063 104 V CA 1.382 63.845 62.300 0.271 0.000 1.055 104 V CB -0.576 31.429 31.823 0.303 0.000 0.657 104 V HN 0.240 nan 8.190 nan 0.000 0.455 105 V N -0.929 119.077 119.914 0.154 0.000 2.594 105 V HA -0.283 3.837 4.120 0.000 0.000 0.253 105 V C 2.110 178.247 176.094 0.073 0.000 1.069 105 V CA 2.401 64.777 62.300 0.127 0.000 1.082 105 V CB -0.698 31.268 31.823 0.239 0.000 0.680 105 V HN 0.753 nan 8.190 nan 0.000 0.469 106 Y N 0.701 121.014 120.300 0.021 0.000 2.243 106 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 106 Y C 2.622 178.496 175.900 -0.043 0.000 1.124 106 Y CA 1.219 59.323 58.100 0.006 0.000 1.159 106 Y CB -0.078 38.395 38.460 0.022 0.000 1.008 106 Y HN 0.000 nan 8.280 nan 0.000 0.527 107 R N 0.623 121.137 120.500 0.024 0.000 2.120 107 R HA -0.066 4.274 4.340 0.000 0.000 0.234 107 R C 1.989 178.106 176.300 -0.304 0.000 1.123 107 R CA 1.197 57.238 56.100 -0.098 0.000 0.975 107 R CB -0.911 29.463 30.300 0.124 0.000 0.866 107 R HN 0.444 nan 8.270 nan 0.000 0.446 108 L N -0.315 120.677 121.223 -0.386 0.000 2.599 108 L HA 0.103 4.443 4.340 0.000 0.000 0.230 108 L C 1.215 177.740 176.870 -0.575 0.000 1.141 108 L CA 0.592 55.068 54.840 -0.606 0.000 0.877 108 L CB -0.155 41.259 42.059 -1.075 0.000 1.009 108 L HN 0.371 nan 8.230 nan 0.000 0.447 109 G N -0.815 107.731 108.800 -0.423 0.000 2.184 109 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 109 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 109 G C 0.608 175.486 174.900 -0.035 0.000 0.975 109 G CA 0.247 45.191 45.100 -0.259 0.000 0.642 109 G HN 0.238 nan 8.290 nan 0.000 0.536 110 F N 1.019 120.939 119.950 -0.051 0.000 2.449 110 F HA 0.432 4.959 4.527 0.000 0.000 0.299 110 F C 1.702 177.505 175.800 0.004 0.000 1.092 110 F CA 0.734 58.727 58.000 -0.013 0.000 1.446 110 F CB -0.456 38.554 39.000 0.017 0.000 1.084 110 F HN 0.710 nan 8.300 nan 0.000 0.567 111 A N -1.547 121.368 122.820 0.159 0.000 2.594 111 A HA 0.580 4.900 4.320 0.000 0.000 0.295 111 A C 0.622 178.256 177.584 0.085 0.000 1.071 111 A CA -0.459 51.659 52.037 0.134 0.000 0.685 111 A CB 0.564 19.675 19.000 0.186 0.000 1.285 111 A HN -0.145 nan 8.150 nan 0.000 0.405 112 V N 1.038 121.017 119.914 0.108 0.000 2.220 112 V HA -0.094 4.026 4.120 0.000 0.000 0.246 112 V C 1.608 177.876 176.094 0.290 0.000 1.049 112 V CA 2.536 64.912 62.300 0.125 0.000 1.003 112 V CB -0.790 31.108 31.823 0.124 0.000 0.634 112 V HN 1.101 nan 8.190 nan 0.000 0.444 113 S N -0.980 114.908 115.700 0.314 0.000 2.747 113 S HA 0.434 4.904 4.470 0.000 0.000 0.300 113 S C 0.718 175.500 174.600 0.304 0.000 1.121 113 S CA -0.760 57.644 58.200 0.339 0.000 0.995 113 S CB 1.884 65.187 63.200 0.171 0.000 1.113 113 S HN 0.232 nan 8.310 nan 0.000 0.547 114 R N 0.018 120.508 120.500 -0.016 0.000 2.090 114 R HA 0.099 4.439 4.340 0.000 0.000 0.228 114 R C 2.496 178.817 176.300 0.035 0.000 1.110 114 R CA 0.782 56.831 56.100 -0.085 0.000 0.973 114 R CB -0.279 29.830 30.300 -0.318 0.000 0.869 114 R HN 0.640 nan 8.270 nan 0.000 0.440 115 R N 0.681 121.203 120.500 0.037 0.000 2.081 115 R HA -0.176 4.164 4.340 0.000 0.000 0.235 115 R C 2.389 178.737 176.300 0.080 0.000 1.131 115 R CA 1.577 57.710 56.100 0.055 0.000 0.960 115 R CB -0.130 30.201 30.300 0.052 0.000 0.856 115 R HN 0.272 nan 8.270 nan 0.000 0.436 116 Q N -0.124 119.742 119.800 0.108 0.000 2.079 116 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 116 Q C 1.912 177.996 176.000 0.141 0.000 0.974 116 Q CA 1.558 57.436 55.803 0.125 0.000 0.840 116 Q CB -0.044 28.776 28.738 0.136 0.000 0.898 116 Q HN 0.369 nan 8.270 nan 0.000 0.430 117 A N 1.117 124.036 122.820 0.164 0.000 1.972 117 A HA -0.204 4.116 4.320 0.000 0.000 0.219 117 A C 2.078 179.740 177.584 0.130 0.000 1.169 117 A CA 1.384 53.528 52.037 0.178 0.000 0.635 117 A CB -0.594 18.542 19.000 0.226 0.000 0.810 117 A HN 0.385 nan 8.150 nan 0.000 0.446 118 R N -0.671 119.886 120.500 0.094 0.000 2.070 118 R HA -0.171 4.169 4.340 0.000 0.000 0.233 118 R C 2.424 178.726 176.300 0.003 0.000 1.137 118 R CA 1.773 57.905 56.100 0.053 0.000 0.945 118 R CB -0.370 29.955 30.300 0.042 0.000 0.845 118 R HN 0.686 nan 8.270 nan 0.000 0.430 119 Q N 0.380 120.182 119.800 0.003 0.000 2.135 119 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 119 Q C 2.171 178.152 176.000 -0.032 0.000 0.981 119 Q CA 1.349 57.101 55.803 -0.084 0.000 0.856 119 Q CB -0.013 28.770 28.738 0.075 0.000 0.902 119 Q HN 0.438 nan 8.270 nan 0.000 0.425 120 L N -0.321 120.977 121.223 0.125 0.000 2.275 120 L HA -0.151 4.189 4.340 0.000 0.000 0.215 120 L C 2.123 179.049 176.870 0.093 0.000 1.119 120 L CA 0.451 55.423 54.840 0.219 0.000 0.790 120 L CB -0.114 42.084 42.059 0.233 0.000 0.919 120 L HN 0.133 nan 8.230 nan 0.000 0.443 121 V N -1.195 118.734 119.914 0.026 0.000 2.426 121 V HA -0.080 4.040 4.120 0.000 0.000 0.242 121 V C 2.540 178.588 176.094 -0.078 0.000 1.036 121 V CA 0.900 63.197 62.300 -0.004 0.000 1.044 121 V CB -0.440 31.398 31.823 0.026 0.000 0.688 121 V HN 0.328 nan 8.190 nan 0.000 0.462 122 R N 0.025 120.435 120.500 -0.149 0.000 2.127 122 R HA -0.133 4.207 4.340 0.000 0.000 0.238 122 R C 1.808 177.970 176.300 -0.230 0.000 1.134 122 R CA 1.253 57.221 56.100 -0.219 0.000 0.975 122 R CB -0.557 29.532 30.300 -0.350 0.000 0.865 122 R HN 0.596 nan 8.270 nan 0.000 0.447 123 H N -0.999 117.977 119.070 -0.156 0.000 2.538 123 H HA 0.170 4.726 4.556 0.000 0.000 0.286 123 H C 1.222 176.235 175.328 -0.525 0.000 1.035 123 H CA 0.538 56.385 56.048 -0.335 0.000 1.169 123 H CB 0.109 29.629 29.762 -0.404 0.000 1.417 123 H HN 0.404 nan 8.280 nan 0.000 0.567 124 G N 1.188 109.865 108.800 -0.206 0.000 2.175 124 G HA2 -0.364 3.596 3.960 0.000 0.000 0.265 124 G HA3 -0.364 3.596 3.960 0.000 0.000 0.265 124 G C 0.862 175.695 174.900 -0.113 0.000 0.979 124 G CA 0.651 45.662 45.100 -0.148 0.000 0.663 124 G HN 0.503 nan 8.290 nan 0.000 0.533 125 H N -0.438 118.659 119.070 0.045 0.000 2.567 125 H HA 0.167 4.723 4.556 0.000 0.000 0.276 125 H C 1.403 176.717 175.328 -0.023 0.000 1.016 125 H CA 0.893 56.947 56.048 0.010 0.000 1.186 125 H CB 0.180 29.959 29.762 0.027 0.000 1.351 125 H HN 0.376 nan 8.280 nan 0.000 0.605 126 I N 0.242 120.851 120.570 0.064 0.000 2.648 126 I HA 0.240 4.410 4.170 0.000 0.000 0.304 126 I C 0.605 176.716 176.117 -0.010 0.000 1.009 126 I CA -0.448 60.871 61.300 0.033 0.000 1.114 126 I CB 2.187 40.230 38.000 0.070 0.000 1.293 126 I HN -0.165 nan 8.210 nan 0.000 0.449 127 T N 4.465 119.009 114.554 -0.016 0.000 2.928 127 T HA 0.565 4.915 4.350 0.000 0.000 0.296 127 T C -1.186 173.490 174.700 -0.040 0.000 1.000 127 T CA -0.318 61.758 62.100 -0.039 0.000 0.989 127 T CB 1.159 70.009 68.868 -0.030 0.000 1.005 127 T HN 0.232 nan 8.240 nan 0.000 0.442 128 V N 6.874 126.727 119.914 -0.103 0.000 2.370 128 V HA 0.389 4.509 4.120 0.000 0.000 0.279 128 V C 0.438 176.500 176.094 -0.054 0.000 1.029 128 V CA -0.722 61.512 62.300 -0.110 0.000 0.870 128 V CB 1.172 32.807 31.823 -0.314 0.000 0.984 128 V HN 1.076 nan 8.190 nan 0.000 0.451 129 N N 4.370 123.069 118.700 -0.001 0.000 2.708 129 N HA -0.247 4.493 4.740 0.000 0.000 0.249 129 N C 1.198 176.712 175.510 0.006 0.000 1.097 129 N CA 1.406 54.466 53.050 0.016 0.000 0.710 129 N CB -1.110 37.393 38.487 0.028 0.000 1.032 129 N HN 1.444 nan 8.380 nan 0.000 0.551 130 G N -1.676 107.122 108.800 -0.003 0.000 2.225 130 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 130 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 130 G C 0.185 175.077 174.900 -0.014 0.000 0.988 130 G CA 0.657 45.754 45.100 -0.006 0.000 0.625 130 G HN 0.471 nan 8.290 nan 0.000 0.527 131 R N 0.378 120.864 120.500 -0.024 0.000 2.474 131 R HA 0.684 5.024 4.340 0.000 0.000 0.295 131 R C 0.613 176.881 176.300 -0.053 0.000 0.980 131 R CA -0.841 55.242 56.100 -0.028 0.000 0.934 131 R CB 0.794 31.082 30.300 -0.020 0.000 1.101 131 R HN 0.448 nan 8.270 nan 0.000 0.469 132 R N 1.363 121.837 120.500 -0.042 0.000 2.543 132 R HA 0.307 4.647 4.340 0.000 0.000 0.277 132 R C -1.031 175.223 176.300 -0.077 0.000 1.074 132 R CA -0.015 56.054 56.100 -0.053 0.000 1.076 132 R CB 0.559 30.839 30.300 -0.033 0.000 0.993 132 R HN 0.338 nan 8.270 nan 0.000 0.459 133 V N 4.867 124.718 119.914 -0.106 0.000 2.488 133 V HA 0.099 4.219 4.120 0.000 0.000 0.293 133 V C -0.829 175.220 176.094 -0.074 0.000 1.027 133 V CA -0.666 61.554 62.300 -0.133 0.000 0.862 133 V CB 1.595 33.197 31.823 -0.369 0.000 1.008 133 V HN 1.005 nan 8.190 nan 0.000 0.428 134 D N 3.778 124.159 120.400 -0.030 0.000 2.491 134 D HA 0.221 4.861 4.640 0.000 0.000 0.228 134 D C -0.039 176.264 176.300 0.005 0.000 1.183 134 D CA -0.067 53.919 54.000 -0.024 0.000 0.827 134 D CB 0.172 40.955 40.800 -0.029 0.000 0.989 134 D HN 0.428 nan 8.370 nan 0.000 0.494 135 L N 0.427 121.677 121.223 0.046 0.000 2.277 135 L HA 0.380 4.720 4.340 0.000 0.000 0.284 135 L C -1.671 175.265 176.870 0.110 0.000 1.028 135 L CA -2.027 52.865 54.840 0.087 0.000 0.835 135 L CB 1.871 44.015 42.059 0.142 0.000 1.215 135 L HN -0.243 nan 8.230 nan 0.000 0.425 136 P HA -0.175 nan 4.420 nan 0.000 0.220 136 P C 1.214 178.586 177.300 0.119 0.000 1.144 136 P CA 1.074 64.228 63.100 0.090 0.000 0.800 136 P CB 0.260 31.999 31.700 0.066 0.000 0.772 137 S N -3.544 112.225 115.700 0.115 0.000 2.556 137 S HA 0.005 4.475 4.470 0.000 0.000 0.216 137 S C 0.535 175.197 174.600 0.103 0.000 0.970 137 S CA -0.618 57.642 58.200 0.102 0.000 0.912 137 S CB -1.325 61.919 63.200 0.072 0.000 0.790 137 S HN 0.103 nan 8.310 nan 0.000 0.504 138 Y N 3.774 124.085 120.300 0.017 0.000 2.881 138 Y HA 0.022 4.572 4.550 0.000 0.000 0.335 138 Y C 0.645 176.534 175.900 -0.018 0.000 1.263 138 Y CA -0.240 57.861 58.100 0.001 0.000 1.572 138 Y CB 0.381 38.844 38.460 0.004 0.000 1.237 138 Y HN 0.199 nan 8.280 nan 0.000 0.568 139 R N 6.319 126.574 120.500 -0.408 0.000 2.210 139 R HA 0.364 4.704 4.340 0.000 0.000 0.338 139 R C -1.344 174.819 176.300 -0.228 0.000 1.062 139 R CA -0.557 55.394 56.100 -0.249 0.000 0.902 139 R CB 0.229 30.384 30.300 -0.243 0.000 1.050 139 R HN 0.622 nan 8.270 nan 0.000 0.461 140 V N 5.872 125.727 119.914 -0.098 0.000 2.572 140 V HA 0.175 4.295 4.120 0.000 0.000 0.291 140 V C 0.801 176.608 176.094 -0.478 0.000 1.039 140 V CA 0.177 62.365 62.300 -0.186 0.000 1.055 140 V CB 0.865 32.462 31.823 -0.377 0.000 0.969 140 V HN 0.781 nan 8.190 nan 0.000 0.482 141 R N 4.289 124.656 120.500 -0.222 0.000 2.787 141 R HA 0.443 4.783 4.340 0.000 0.000 0.271 141 R C -2.691 173.674 176.300 0.109 0.000 0.993 141 R CA -2.129 53.908 56.100 -0.105 0.000 0.993 141 R CB 1.495 31.793 30.300 -0.003 0.000 1.155 141 R HN 0.402 nan 8.270 nan 0.000 0.486 142 P HA -0.014 nan 4.420 nan 0.000 0.263 142 P C 0.407 177.856 177.300 0.248 0.000 1.195 142 P CA 1.064 64.427 63.100 0.437 0.000 0.762 142 P CB 0.601 32.483 31.700 0.302 0.000 0.799 143 G N 2.538 111.483 108.800 0.242 0.000 2.284 143 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 143 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 143 G C -0.117 174.872 174.900 0.148 0.000 1.009 143 G CA -0.416 44.777 45.100 0.155 0.000 0.625 143 G HN 0.506 nan 8.290 nan 0.000 0.501 144 D N 1.363 121.867 120.400 0.173 0.000 2.455 144 D HA 0.450 5.090 4.640 0.000 0.000 0.241 144 D C 0.379 176.770 176.300 0.151 0.000 1.138 144 D CA 0.417 54.502 54.000 0.142 0.000 0.877 144 D CB 0.966 41.846 40.800 0.134 0.000 1.187 144 D HN 0.472 nan 8.370 nan 0.000 0.451 145 E N 2.374 122.640 120.200 0.111 0.000 2.081 145 E HA 0.280 4.630 4.350 0.000 0.000 0.276 145 E C -0.945 175.723 176.600 0.112 0.000 0.950 145 E CA -0.796 55.671 56.400 0.111 0.000 0.776 145 E CB 0.473 30.223 29.700 0.083 0.000 1.094 145 E HN 0.237 nan 8.360 nan 0.000 0.402 146 I N 3.871 124.537 120.570 0.160 0.000 2.395 146 I HA 0.418 4.588 4.170 0.000 0.000 0.289 146 I C 0.411 176.697 176.117 0.282 0.000 1.023 146 I CA 0.127 61.545 61.300 0.197 0.000 1.350 146 I CB 1.403 39.549 38.000 0.243 0.000 1.409 146 I HN 0.621 nan 8.210 nan 0.000 0.507 147 A N 5.040 127.959 122.820 0.164 0.000 2.548 147 A HA 0.938 5.258 4.320 0.000 0.000 0.282 147 A C -1.334 176.141 177.584 -0.182 0.000 1.288 147 A CA -0.584 51.461 52.037 0.012 0.000 0.748 147 A CB 1.194 20.190 19.000 -0.008 0.000 1.339 147 A HN 0.315 nan 8.150 nan 0.000 0.475 148 V N 0.464 120.210 119.914 -0.280 0.000 2.487 148 V HA 0.637 4.757 4.120 0.000 0.000 0.298 148 V C 0.596 176.617 176.094 -0.121 0.000 1.028 148 V CA -0.459 61.685 62.300 -0.259 0.000 0.860 148 V CB 0.955 32.545 31.823 -0.388 0.000 0.991 148 V HN 1.392 nan 8.190 nan 0.000 0.427 149 A N 2.771 125.558 122.820 -0.054 0.000 2.546 149 A HA 0.231 4.551 4.320 0.000 0.000 0.243 149 A C 1.288 178.853 177.584 -0.031 0.000 1.063 149 A CA -0.022 52.001 52.037 -0.023 0.000 0.757 149 A CB -0.050 18.960 19.000 0.017 0.000 0.991 149 A HN 0.974 nan 8.150 nan 0.000 0.503 150 E N 1.993 122.174 120.200 -0.031 0.000 2.095 150 E HA -0.268 4.082 4.350 0.000 0.000 0.212 150 E C 1.642 178.226 176.600 -0.027 0.000 1.044 150 E CA 2.496 58.877 56.400 -0.033 0.000 0.857 150 E CB -0.254 29.432 29.700 -0.023 0.000 0.764 150 E HN 0.781 nan 8.360 nan 0.000 0.462 151 K N -0.164 120.230 120.400 -0.010 0.000 2.218 151 K HA -0.062 4.258 4.320 0.000 0.000 0.205 151 K C 2.075 178.672 176.600 -0.006 0.000 1.046 151 K CA 1.433 57.719 56.287 -0.001 0.000 0.933 151 K CB -0.247 32.263 32.500 0.017 0.000 0.728 151 K HN -0.028 nan 8.250 nan 0.000 0.454 152 S N 0.003 115.699 115.700 -0.007 0.000 2.486 152 S HA 0.063 4.533 4.470 0.000 0.000 0.220 152 S C 1.730 176.271 174.600 -0.099 0.000 1.011 152 S CA 0.064 58.233 58.200 -0.051 0.000 0.921 152 S CB 0.041 63.245 63.200 0.007 0.000 0.785 152 S HN 0.284 nan 8.310 nan 0.000 0.517 153 R N 2.491 122.941 120.500 -0.083 0.000 2.133 153 R HA -0.099 4.241 4.340 0.000 0.000 0.247 153 R C 0.740 176.991 176.300 -0.082 0.000 1.151 153 R CA 1.629 57.672 56.100 -0.095 0.000 0.971 153 R CB -0.249 30.004 30.300 -0.078 0.000 0.866 153 R HN 0.281 nan 8.270 nan 0.000 0.447 154 N N 0.462 119.120 118.700 -0.069 0.000 2.370 154 N HA 0.022 4.762 4.740 0.000 0.000 0.198 154 N C -0.345 175.124 175.510 -0.069 0.000 1.156 154 N CA 0.197 53.212 53.050 -0.059 0.000 0.839 154 N CB 0.269 38.729 38.487 -0.045 0.000 0.989 154 N HN 0.219 nan 8.380 nan 0.000 0.468 155 L N 1.294 122.460 121.223 -0.096 0.000 2.410 155 L HA 0.030 4.370 4.340 0.000 0.000 0.273 155 L C 1.978 178.796 176.870 -0.087 0.000 1.152 155 L CA -0.032 54.740 54.840 -0.113 0.000 0.855 155 L CB 0.922 42.865 42.059 -0.195 0.000 1.129 155 L HN 0.142 nan 8.230 nan 0.000 0.463 156 E N 2.869 123.028 120.200 -0.068 0.000 2.136 156 E HA -0.274 4.076 4.350 0.000 0.000 0.202 156 E C 1.925 178.498 176.600 -0.046 0.000 1.019 156 E CA 1.637 58.007 56.400 -0.049 0.000 0.819 156 E CB 0.083 29.760 29.700 -0.039 0.000 0.739 156 E HN 0.714 nan 8.360 nan 0.000 0.458 157 L N 0.524 121.715 121.223 -0.054 0.000 2.027 157 L HA -0.163 4.177 4.340 0.000 0.000 0.206 157 L C 2.442 179.290 176.870 -0.036 0.000 1.074 157 L CA 1.209 56.027 54.840 -0.037 0.000 0.745 157 L CB -0.190 41.847 42.059 -0.036 0.000 0.898 157 L HN 0.286 nan 8.230 nan 0.000 0.433 158 I N -0.677 119.853 120.570 -0.067 0.000 2.423 158 I HA -0.280 3.890 4.170 0.000 0.000 0.254 158 I C 2.609 178.697 176.117 -0.048 0.000 1.151 158 I CA 0.563 61.824 61.300 -0.065 0.000 1.421 158 I CB -0.368 37.563 38.000 -0.116 0.000 1.079 158 I HN 0.312 nan 8.210 nan 0.000 0.431 159 R N 0.884 121.356 120.500 -0.046 0.000 2.060 159 R HA -0.081 4.259 4.340 0.000 0.000 0.225 159 R C 2.192 178.479 176.300 -0.022 0.000 1.155 159 R CA 1.289 57.368 56.100 -0.035 0.000 0.930 159 R CB -1.006 29.272 30.300 -0.036 0.000 0.829 159 R HN 0.432 nan 8.270 nan 0.000 0.433 160 Q N 0.661 120.449 119.800 -0.021 0.000 2.156 160 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 160 Q C 1.857 177.850 176.000 -0.012 0.000 0.995 160 Q CA 1.882 57.675 55.803 -0.016 0.000 0.877 160 Q CB -0.311 28.419 28.738 -0.014 0.000 0.920 160 Q HN 0.285 nan 8.270 nan 0.000 0.416 161 N N 0.575 119.274 118.700 -0.003 0.000 2.051 161 N HA -0.091 4.649 4.740 0.000 0.000 0.192 161 N C 1.590 177.113 175.510 0.021 0.000 1.049 161 N CA 0.949 54.006 53.050 0.012 0.000 0.845 161 N CB -0.348 38.160 38.487 0.036 0.000 1.031 161 N HN 0.129 nan 8.380 nan 0.000 0.425 162 L N 0.607 121.850 121.223 0.033 0.000 2.275 162 L HA -0.126 4.214 4.340 0.000 0.000 0.215 162 L C 2.063 178.942 176.870 0.015 0.000 1.119 162 L CA 0.854 55.725 54.840 0.052 0.000 0.790 162 L CB -0.092 41.994 42.059 0.044 0.000 0.919 162 L HN 0.201 nan 8.230 nan 0.000 0.443 163 E N 0.415 120.613 120.200 -0.004 0.000 2.028 163 E HA -0.185 4.165 4.350 0.000 0.000 0.190 163 E C 2.043 178.630 176.600 -0.023 0.000 0.984 163 E CA 1.447 57.838 56.400 -0.015 0.000 0.800 163 E CB -0.188 29.501 29.700 -0.019 0.000 0.758 163 E HN 0.345 nan 8.360 nan 0.000 0.448 164 A N 0.302 123.105 122.820 -0.028 0.000 2.245 164 A HA -0.138 4.182 4.320 0.000 0.000 0.217 164 A C 1.834 179.385 177.584 -0.055 0.000 1.171 164 A CA 1.360 53.370 52.037 -0.045 0.000 0.688 164 A CB -0.476 18.493 19.000 -0.052 0.000 0.781 164 A HN 0.300 nan 8.150 nan 0.000 0.479 165 M N -0.475 119.101 119.600 -0.041 0.000 2.495 165 M HA 0.124 4.604 4.480 0.000 0.000 0.237 165 M C 0.175 176.447 176.300 -0.046 0.000 1.131 165 M CA 0.349 55.618 55.300 -0.051 0.000 1.032 165 M CB -0.497 32.084 32.600 -0.031 0.000 1.513 165 M HN 0.222 nan 8.290 nan 0.000 0.488 166 K N 0.794 121.172 120.400 -0.036 0.000 2.472 166 K HA 0.148 4.468 4.320 0.000 0.000 0.280 166 K C 1.085 177.660 176.600 -0.042 0.000 1.028 166 K CA 0.643 56.910 56.287 -0.033 0.000 1.045 166 K CB 0.013 32.497 32.500 -0.028 0.000 0.902 166 K HN 0.499 nan 8.250 nan 0.000 0.478 167 G N 2.613 111.389 108.800 -0.041 0.000 2.233 167 G HA2 -0.347 3.613 3.960 0.000 0.000 0.270 167 G HA3 -0.347 3.613 3.960 0.000 0.000 0.270 167 G C 0.080 174.946 174.900 -0.056 0.000 1.011 167 G CA 0.521 45.594 45.100 -0.045 0.000 0.762 167 G HN 0.633 nan 8.290 nan 0.000 0.511 168 R N -0.394 120.066 120.500 -0.067 0.000 2.474 168 R HA 0.536 4.876 4.340 0.000 0.000 0.295 168 R C 0.184 176.426 176.300 -0.097 0.000 0.980 168 R CA -0.881 55.168 56.100 -0.084 0.000 0.934 168 R CB 0.510 30.753 30.300 -0.095 0.000 1.101 168 R HN 0.043 nan 8.270 nan 0.000 0.469 169 K N 1.179 121.518 120.400 -0.101 0.000 2.258 169 K HA 0.255 4.575 4.320 0.000 0.000 0.264 169 K C -0.857 175.649 176.600 -0.158 0.000 1.007 169 K CA -0.156 56.062 56.287 -0.115 0.000 0.941 169 K CB 1.334 33.776 32.500 -0.096 0.000 0.966 169 K HN 0.218 nan 8.250 nan 0.000 0.480 170 V N 1.320 121.119 119.914 -0.191 0.000 2.789 170 V HA 0.512 4.632 4.120 0.000 0.000 0.311 170 V C -0.008 175.866 176.094 -0.366 0.000 1.073 170 V CA -0.873 61.259 62.300 -0.280 0.000 0.921 170 V CB 2.054 33.702 31.823 -0.291 0.000 1.009 170 V HN 0.877 nan 8.190 nan 0.000 0.426 171 G N 5.731 114.198 108.800 -0.555 0.000 2.349 171 G HA2 0.091 4.051 3.960 0.000 0.000 0.232 171 G HA3 0.091 4.051 3.960 0.000 0.000 0.232 171 G C -1.120 173.340 174.900 -0.733 0.000 1.240 171 G CA -0.103 44.496 45.100 -0.835 0.000 0.870 171 G HN 0.650 nan 8.290 nan 0.000 0.528 172 P HA -0.140 nan 4.420 nan 0.000 0.219 172 P C 1.271 178.490 177.300 -0.136 0.000 1.146 172 P CA 1.751 64.765 63.100 -0.145 0.000 0.808 172 P CB -0.020 31.700 31.700 0.032 0.000 0.779 173 W N -0.620 120.597 121.300 -0.138 0.000 3.256 173 W HA 0.386 5.046 4.660 0.000 0.000 0.269 173 W C 0.285 176.631 176.519 -0.289 0.000 1.310 173 W CA -0.351 56.861 57.345 -0.222 0.000 1.673 173 W CB -0.840 28.452 29.460 -0.280 0.000 1.115 173 W HN -0.241 nan 8.180 nan 0.000 0.686 174 L N 1.601 122.340 121.223 -0.806 0.000 2.216 174 L HA 0.749 5.089 4.340 0.000 0.000 0.260 174 L C 0.032 176.694 176.870 -0.347 0.000 1.036 174 L CA -1.270 53.220 54.840 -0.584 0.000 0.914 174 L CB 1.766 43.389 42.059 -0.726 0.000 1.501 174 L HN -0.070 nan 8.230 nan 0.000 0.485 175 S N 1.005 116.557 115.700 -0.246 0.000 2.596 175 S HA 0.450 4.920 4.470 0.000 0.000 0.305 175 S C -1.350 173.184 174.600 -0.110 0.000 1.086 175 S CA -0.931 57.172 58.200 -0.162 0.000 0.909 175 S CB 0.603 63.739 63.200 -0.107 0.000 1.106 175 S HN 0.713 nan 8.310 nan 0.000 0.450 176 L N 0.445 121.607 121.223 -0.100 0.000 2.410 176 L HA 0.904 5.244 4.340 0.000 0.000 0.270 176 L C -1.087 175.779 176.870 -0.006 0.000 0.983 176 L CA -0.643 54.173 54.840 -0.040 0.000 0.822 176 L CB 1.906 43.922 42.059 -0.070 0.000 1.285 176 L HN 0.682 nan 8.230 nan 0.000 0.409 177 D N 3.302 123.722 120.400 0.033 0.000 2.441 177 D HA 0.195 4.835 4.640 0.000 0.000 0.221 177 D C 0.949 177.278 176.300 0.050 0.000 1.156 177 D CA -0.364 53.653 54.000 0.027 0.000 0.896 177 D CB 1.429 42.246 40.800 0.027 0.000 1.028 177 D HN 0.422 nan 8.370 nan 0.000 0.509 178 V N 3.878 123.813 119.914 0.035 0.000 2.324 178 V HA -0.286 3.834 4.120 0.000 0.000 0.250 178 V C 2.206 178.318 176.094 0.030 0.000 1.060 178 V CA 1.984 64.312 62.300 0.047 0.000 1.042 178 V CB -0.592 31.241 31.823 0.017 0.000 0.650 178 V HN 0.599 nan 8.190 nan 0.000 0.450 179 E N 0.428 120.635 120.200 0.012 0.000 2.000 179 E HA -0.201 4.149 4.350 0.000 0.000 0.199 179 E C 2.246 178.843 176.600 -0.005 0.000 1.011 179 E CA 1.429 57.829 56.400 -0.000 0.000 0.836 179 E CB -0.665 29.032 29.700 -0.004 0.000 0.778 179 E HN 0.613 nan 8.360 nan 0.000 0.462 180 G N 0.334 109.134 108.800 0.000 0.000 2.653 180 G HA2 -0.169 3.791 3.960 0.000 0.000 0.212 180 G HA3 -0.169 3.791 3.960 0.000 0.000 0.212 180 G C 0.663 175.552 174.900 -0.018 0.000 1.138 180 G CA 0.531 45.626 45.100 -0.007 0.000 0.782 180 G HN 0.246 nan 8.290 nan 0.000 0.535 181 M N -1.336 118.262 119.600 -0.003 0.000 2.461 181 M HA -0.164 4.316 4.480 0.000 0.000 0.203 181 M C -0.131 176.171 176.300 0.002 0.000 0.428 181 M CA 0.908 56.186 55.300 -0.037 0.000 0.509 181 M CB -1.631 30.859 32.600 -0.183 0.000 1.851 181 M HN 0.271 nan 8.290 nan 0.000 0.834 182 K N -0.060 120.416 120.400 0.127 0.000 2.211 182 K HA 0.893 5.213 4.320 0.000 0.000 0.237 182 K C 0.461 177.223 176.600 0.271 0.000 1.002 182 K CA -0.415 55.978 56.287 0.177 0.000 0.885 182 K CB 2.017 34.570 32.500 0.088 0.000 1.136 182 K HN 0.259 nan 8.250 nan 0.000 0.448 183 G N 0.769 109.702 108.800 0.223 0.000 2.755 183 G HA2 0.332 4.292 3.960 0.000 0.000 0.297 183 G HA3 0.332 4.292 3.960 0.000 0.000 0.297 183 G C -1.639 173.322 174.900 0.102 0.000 1.441 183 G CA -0.609 44.562 45.100 0.119 0.000 0.964 183 G HN 0.252 nan 8.290 nan 0.000 0.540 184 K N 0.785 121.219 120.400 0.057 0.000 2.270 184 K HA 0.373 4.693 4.320 0.000 0.000 0.255 184 K C -1.429 175.239 176.600 0.113 0.000 0.936 184 K CA -0.881 55.463 56.287 0.096 0.000 0.809 184 K CB 2.619 35.158 32.500 0.064 0.000 1.131 184 K HN 0.374 nan 8.250 nan 0.000 0.427 185 F N 5.217 125.204 119.950 0.062 0.000 2.462 185 F HA 0.123 4.650 4.527 0.000 0.000 0.354 185 F C 1.020 176.889 175.800 0.116 0.000 1.192 185 F CA -0.252 57.816 58.000 0.113 0.000 1.173 185 F CB -0.060 39.030 39.000 0.150 0.000 1.402 185 F HN 0.529 nan 8.300 nan 0.000 0.595 186 L N 2.697 123.856 121.223 -0.107 0.000 2.017 186 L HA -0.081 4.259 4.340 0.000 0.000 0.208 186 L C 0.984 177.846 176.870 -0.015 0.000 1.073 186 L CA 1.142 55.958 54.840 -0.040 0.000 0.745 186 L CB -0.366 41.653 42.059 -0.068 0.000 0.894 186 L HN 0.498 nan 8.230 nan 0.000 0.432 187 R N -1.618 118.790 120.500 -0.153 0.000 2.774 187 R HA 0.365 4.705 4.340 0.000 0.000 0.279 187 R C -1.779 174.432 176.300 -0.149 0.000 1.022 187 R CA -0.702 55.380 56.100 -0.031 0.000 0.855 187 R CB 0.430 30.750 30.300 0.033 0.000 1.279 187 R HN -0.070 nan 8.270 nan 0.000 0.485 188 L N 4.198 125.456 121.223 0.059 0.000 2.513 188 L HA 0.291 4.632 4.340 0.000 0.000 0.272 188 L C -1.507 175.253 176.870 -0.184 0.000 1.187 188 L CA -1.295 53.560 54.840 0.025 0.000 0.895 188 L CB 0.372 42.482 42.059 0.085 0.000 1.147 188 L HN 0.511 nan 8.230 nan 0.000 0.483 189 P HA 0.058 nan 4.420 nan 0.000 0.271 189 P C -1.008 176.106 177.300 -0.309 0.000 1.218 189 P CA -0.340 62.372 63.100 -0.648 0.000 0.780 189 P CB 0.966 31.754 31.700 -1.520 0.000 0.901 190 D N 1.731 122.021 120.400 -0.183 0.000 2.387 190 D HA 0.096 4.736 4.640 0.000 0.000 0.251 190 D C 1.382 177.622 176.300 -0.101 0.000 1.141 190 D CA -0.353 53.590 54.000 -0.096 0.000 0.987 190 D CB 0.969 41.747 40.800 -0.036 0.000 1.116 190 D HN 0.260 nan 8.370 nan 0.000 0.491 191 R N 0.941 121.408 120.500 -0.055 0.000 2.096 191 R HA -0.201 4.139 4.340 0.000 0.000 0.240 191 R C 1.547 177.832 176.300 -0.026 0.000 1.139 191 R CA 1.754 57.833 56.100 -0.036 0.000 0.952 191 R CB -0.390 29.905 30.300 -0.007 0.000 0.854 191 R HN 0.316 nan 8.270 nan 0.000 0.436 192 E N 0.478 120.672 120.200 -0.010 0.000 2.160 192 E HA -0.164 4.186 4.350 0.000 0.000 0.195 192 E C 1.452 178.068 176.600 0.025 0.000 0.991 192 E CA 1.584 57.990 56.400 0.011 0.000 0.810 192 E CB -0.281 29.430 29.700 0.017 0.000 0.742 192 E HN 0.395 nan 8.360 nan 0.000 0.466 193 D N -0.727 119.677 120.400 0.008 0.000 2.219 193 D HA -0.088 4.552 4.640 0.000 0.000 0.205 193 D C 0.128 176.469 176.300 0.069 0.000 0.970 193 D CA 0.549 54.591 54.000 0.070 0.000 0.851 193 D CB 0.215 41.031 40.800 0.026 0.000 0.943 193 D HN 0.085 nan 8.370 nan 0.000 0.488 194 L N -0.165 121.040 121.223 -0.030 0.000 2.344 194 L HA 0.543 4.883 4.340 0.000 0.000 0.272 194 L C 0.317 177.212 176.870 0.042 0.000 1.035 194 L CA -0.795 54.047 54.840 0.005 0.000 0.807 194 L CB 1.265 43.293 42.059 -0.052 0.000 1.237 194 L HN -0.243 nan 8.230 nan 0.000 0.442 195 A N 3.718 126.577 122.820 0.065 0.000 3.370 195 A HA 0.578 4.898 4.320 0.000 0.000 0.295 195 A C -0.565 177.058 177.584 0.064 0.000 1.030 195 A CA -0.376 51.696 52.037 0.059 0.000 0.883 195 A CB 0.012 19.049 19.000 0.061 0.000 1.191 195 A HN 0.556 nan 8.150 nan 0.000 0.507 196 L N 1.178 122.439 121.223 0.063 0.000 2.343 196 L HA 0.467 4.807 4.340 0.000 0.000 0.275 196 L C -1.512 175.391 176.870 0.055 0.000 1.056 196 L CA -2.051 52.831 54.840 0.071 0.000 0.804 196 L CB 1.290 43.402 42.059 0.088 0.000 1.203 196 L HN 0.300 nan 8.230 nan 0.000 0.440 197 P HA 0.060 nan 4.420 nan 0.000 0.262 197 P C -0.678 176.632 177.300 0.017 0.000 1.647 197 P CA 0.277 63.394 63.100 0.028 0.000 0.865 197 P CB -0.030 31.681 31.700 0.018 0.000 1.834 198 V N 1.243 121.174 119.914 0.029 0.000 2.686 198 V HA 0.239 4.359 4.120 0.000 0.000 0.306 198 V C 0.130 176.244 176.094 0.034 0.000 1.065 198 V CA -0.767 61.549 62.300 0.027 0.000 0.894 198 V CB 2.342 34.191 31.823 0.044 0.000 1.004 198 V HN 0.193 nan 8.190 nan 0.000 0.424 199 N N 3.681 122.397 118.700 0.027 0.000 2.767 199 N HA 0.104 4.844 4.740 0.000 0.000 0.238 199 N C 1.266 176.809 175.510 0.054 0.000 1.083 199 N CA -0.391 52.679 53.050 0.034 0.000 0.964 199 N CB 0.747 39.246 38.487 0.021 0.000 1.252 199 N HN 0.829 nan 8.380 nan 0.000 0.512 200 E N 2.051 122.300 120.200 0.081 0.000 2.331 200 E HA -0.265 4.085 4.350 0.000 0.000 0.199 200 E C 0.981 177.666 176.600 0.141 0.000 1.008 200 E CA 0.994 57.475 56.400 0.136 0.000 0.843 200 E CB 0.044 29.848 29.700 0.173 0.000 0.761 200 E HN 0.615 nan 8.360 nan 0.000 0.507 201 Q N 0.868 120.728 119.800 0.100 0.000 2.084 201 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 201 Q C 2.475 178.524 176.000 0.082 0.000 0.978 201 Q CA 0.897 56.757 55.803 0.094 0.000 0.844 201 Q CB -0.293 28.485 28.738 0.067 0.000 0.898 201 Q HN 0.439 nan 8.270 nan 0.000 0.426 202 L N -0.347 120.909 121.223 0.055 0.000 2.131 202 L HA -0.174 4.166 4.340 0.000 0.000 0.210 202 L C 2.340 179.225 176.870 0.025 0.000 1.092 202 L CA 0.629 55.488 54.840 0.031 0.000 0.759 202 L CB -0.385 41.673 42.059 -0.002 0.000 0.903 202 L HN 0.043 nan 8.230 nan 0.000 0.435 203 V N 0.024 119.959 119.914 0.035 0.000 2.283 203 V HA -0.273 3.847 4.120 0.000 0.000 0.243 203 V C 2.324 178.401 176.094 -0.028 0.000 1.039 203 V CA 1.612 63.904 62.300 -0.013 0.000 1.016 203 V CB -0.224 31.671 31.823 0.121 0.000 0.650 203 V HN 0.289 nan 8.190 nan 0.000 0.449 204 I N 0.049 120.701 120.570 0.136 0.000 2.194 204 I HA -0.322 3.848 4.170 0.000 0.000 0.246 204 I C 2.585 178.786 176.117 0.139 0.000 1.093 204 I CA 1.848 63.298 61.300 0.250 0.000 1.355 204 I CB -0.366 37.810 38.000 0.294 0.000 1.046 204 I HN 0.457 nan 8.210 nan 0.000 0.413 205 E N 0.171 120.426 120.200 0.092 0.000 2.077 205 E HA -0.259 4.091 4.350 0.000 0.000 0.193 205 E C 2.088 178.711 176.600 0.039 0.000 0.989 205 E CA 1.318 57.760 56.400 0.069 0.000 0.800 205 E CB -0.234 29.506 29.700 0.065 0.000 0.746 205 E HN 0.423 nan 8.360 nan 0.000 0.452 206 F N 0.560 120.408 119.950 -0.170 0.000 2.161 206 F HA -0.229 4.298 4.527 0.000 0.000 0.300 206 F C 1.340 176.985 175.800 -0.259 0.000 1.089 206 F CA 1.457 59.303 58.000 -0.258 0.000 1.282 206 F CB -0.143 38.572 39.000 -0.475 0.000 1.010 206 F HN 0.011 nan 8.300 nan 0.000 0.485 207 Y N -0.715 119.488 120.300 -0.163 0.000 2.537 207 Y HA 0.104 4.654 4.550 0.000 0.000 0.303 207 Y C 1.705 177.535 175.900 -0.116 0.000 1.176 207 Y CA -0.101 57.834 58.100 -0.275 0.000 1.273 207 Y CB -0.069 38.049 38.460 -0.571 0.000 1.110 207 Y HN -0.004 nan 8.280 nan 0.000 0.518 208 S N -1.151 114.562 115.700 0.022 0.000 2.524 208 S HA 0.084 4.554 4.470 0.000 0.000 0.222 208 S C 1.064 175.654 174.600 -0.018 0.000 1.040 208 S CA -0.494 57.729 58.200 0.038 0.000 0.915 208 S CB 0.353 63.586 63.200 0.056 0.000 0.831 208 S HN 0.350 nan 8.310 nan 0.000 0.492 209 R N 0.000 120.454 120.500 -0.077 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 209 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535