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 2e6c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.132 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 R N 1.677 122.269 120.500 0.153 0.000 2.514 2 R HA 0.863 5.203 4.340 0.000 0.000 0.301 2 R C -1.307 175.111 176.300 0.198 0.000 0.962 2 R CA -0.581 55.665 56.100 0.243 0.000 0.882 2 R CB 2.088 32.569 30.300 0.301 0.000 1.143 2 R HN 0.658 nan 8.270 nan 0.000 0.452 3 I N 3.500 124.187 120.570 0.195 0.000 2.498 3 I HA 0.280 4.450 4.170 0.000 0.000 0.290 3 I C -1.038 175.155 176.117 0.126 0.000 1.032 3 I CA -1.135 60.234 61.300 0.115 0.000 1.073 3 I CB 2.009 40.031 38.000 0.037 0.000 1.251 3 I HN 0.295 nan 8.210 nan 0.000 0.426 4 L N 8.017 129.304 121.223 0.107 0.000 2.282 4 L HA 0.627 4.967 4.340 0.000 0.000 0.288 4 L C -0.826 176.047 176.870 0.005 0.000 1.033 4 L CA -0.219 54.676 54.840 0.092 0.000 0.807 4 L CB 1.510 43.655 42.059 0.143 0.000 1.209 4 L HN 0.338 nan 8.230 nan 0.000 0.423 5 V N 4.688 124.555 119.914 -0.078 0.000 2.495 5 V HA 0.757 4.877 4.120 0.000 0.000 0.298 5 V C 0.097 176.101 176.094 -0.150 0.000 1.031 5 V CA -0.290 61.918 62.300 -0.154 0.000 0.871 5 V CB 1.555 33.193 31.823 -0.307 0.000 0.988 5 V HN 0.936 nan 8.190 nan 0.000 0.432 6 T N 3.236 117.716 114.554 -0.122 0.000 2.681 6 T HA 0.680 5.030 4.350 0.000 0.000 0.296 6 T C -1.422 173.208 174.700 -0.117 0.000 1.157 6 T CA -0.402 61.634 62.100 -0.106 0.000 1.025 6 T CB 1.961 70.820 68.868 -0.016 0.000 1.441 6 T HN 0.984 nan 8.240 nan 0.000 0.504 7 N N 0.092 118.738 118.700 -0.090 0.000 3.449 7 N HA 0.319 5.060 4.740 0.000 0.000 0.312 7 N C -0.529 174.964 175.510 -0.028 0.000 1.557 7 N CA -0.365 52.643 53.050 -0.070 0.000 0.864 7 N CB 0.772 39.188 38.487 -0.118 0.000 1.799 7 N HN 0.572 nan 8.380 nan 0.000 0.554 8 D N -1.788 118.606 120.400 -0.010 0.000 2.455 8 D HA 0.201 4.841 4.640 0.000 0.000 0.228 8 D C 0.073 176.399 176.300 0.044 0.000 1.070 8 D CA 0.348 54.363 54.000 0.025 0.000 0.881 8 D CB 0.216 41.028 40.800 0.020 0.000 1.087 8 D HN 0.440 nan 8.370 nan 0.000 0.498 9 D N 0.209 120.626 120.400 0.029 0.000 2.347 9 D HA 0.207 4.847 4.640 0.000 0.000 0.215 9 D C 1.102 177.436 176.300 0.056 0.000 0.976 9 D CA 1.122 55.153 54.000 0.051 0.000 0.884 9 D CB 0.400 41.231 40.800 0.053 0.000 0.915 9 D HN 0.349 nan 8.370 nan 0.000 0.526 10 G N 0.563 109.373 108.800 0.017 0.000 2.570 10 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 10 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 10 G C 0.297 175.152 174.900 -0.075 0.000 1.257 10 G CA -0.418 44.691 45.100 0.015 0.000 0.846 10 G HN 0.100 nan 8.290 nan 0.000 0.627 11 I N 0.026 120.491 120.570 -0.174 0.000 2.850 11 I HA 0.081 4.251 4.170 0.000 0.000 0.266 11 I C 1.821 177.762 176.117 -0.294 0.000 1.257 11 I CA 1.407 62.490 61.300 -0.361 0.000 1.465 11 I CB -0.215 37.425 38.000 -0.600 0.000 1.091 11 I HN 0.519 nan 8.210 nan 0.000 0.467 12 Y N -1.174 119.217 120.300 0.152 0.000 2.457 12 Y HA 0.287 4.838 4.550 0.001 0.000 0.263 12 Y C 1.564 177.605 175.900 0.234 0.000 1.164 12 Y CA -0.099 58.148 58.100 0.245 0.000 1.274 12 Y CB -0.208 38.354 38.460 0.171 0.000 1.097 12 Y HN -0.019 nan 8.280 nan 0.000 0.523 13 S N 3.153 118.977 115.700 0.207 0.000 2.516 13 S HA 0.034 4.504 4.470 0.000 0.000 0.282 13 S C -1.127 173.549 174.600 0.127 0.000 1.286 13 S CA -1.320 56.962 58.200 0.137 0.000 1.066 13 S CB 0.747 63.964 63.200 0.027 0.000 0.884 13 S HN 0.125 nan 8.310 nan 0.000 0.491 14 P HA -0.026 nan 4.420 nan 0.000 0.220 14 P C 1.511 178.612 177.300 -0.332 0.000 1.148 14 P CA 1.290 64.449 63.100 0.098 0.000 0.803 14 P CB -0.337 31.492 31.700 0.215 0.000 0.782 15 G N 0.597 109.162 108.800 -0.392 0.000 2.432 15 G HA2 -0.235 3.726 3.960 0.000 0.000 0.219 15 G HA3 -0.235 3.726 3.960 0.000 0.000 0.219 15 G C 1.523 176.110 174.900 -0.522 0.000 1.135 15 G CA 0.562 45.241 45.100 -0.702 0.000 0.767 15 G HN 0.260 nan 8.290 nan 0.000 0.550 16 L N -0.626 120.334 121.223 -0.438 0.000 2.027 16 L HA 0.092 4.432 4.340 0.000 0.000 0.206 16 L C 2.476 178.897 176.870 -0.749 0.000 1.074 16 L CA 1.564 56.032 54.840 -0.621 0.000 0.745 16 L CB -0.603 40.973 42.059 -0.804 0.000 0.898 16 L HN 0.401 nan 8.230 nan 0.000 0.433 17 W N -0.678 120.484 121.300 -0.230 0.000 2.519 17 W HA 0.066 4.727 4.660 0.000 0.000 0.266 17 W C 2.453 178.845 176.519 -0.211 0.000 1.253 17 W CA 0.788 58.022 57.345 -0.186 0.000 1.274 17 W CB -0.527 28.896 29.460 -0.062 0.000 1.114 17 W HN 0.262 nan 8.180 nan 0.000 0.596 18 A N 0.177 122.867 122.820 -0.216 0.000 1.898 18 A HA -0.147 4.174 4.320 0.000 0.000 0.216 18 A C 1.910 179.364 177.584 -0.216 0.000 1.181 18 A CA 1.400 53.299 52.037 -0.231 0.000 0.620 18 A CB -0.902 17.745 19.000 -0.589 0.000 0.819 18 A HN 0.241 nan 8.150 nan 0.000 0.442 19 L N -0.175 120.847 121.223 -0.334 0.000 2.056 19 L HA -0.021 4.319 4.340 0.000 0.000 0.207 19 L C 2.652 179.321 176.870 -0.334 0.000 1.078 19 L CA 2.083 56.707 54.840 -0.360 0.000 0.749 19 L CB -0.818 40.989 42.059 -0.421 0.000 0.901 19 L HN 0.343 nan 8.230 nan 0.000 0.433 20 A N -0.902 121.675 122.820 -0.405 0.000 1.902 20 A HA -0.228 4.092 4.320 0.000 0.000 0.217 20 A C 2.327 179.660 177.584 -0.418 0.000 1.181 20 A CA 1.767 53.464 52.037 -0.566 0.000 0.623 20 A CB -0.717 17.779 19.000 -0.839 0.000 0.818 20 A HN 0.542 nan 8.150 nan 0.000 0.443 21 E N 0.372 120.502 120.200 -0.117 0.000 2.072 21 E HA -0.123 4.227 4.350 0.000 0.000 0.191 21 E C 2.208 178.855 176.600 0.078 0.000 0.985 21 E CA 1.278 57.768 56.400 0.150 0.000 0.801 21 E CB -0.352 29.468 29.700 0.200 0.000 0.750 21 E HN 0.452 nan 8.360 nan 0.000 0.452 22 A N 1.290 124.118 122.820 0.013 0.000 1.902 22 A HA -0.068 4.252 4.320 0.000 0.000 0.217 22 A C 2.437 180.105 177.584 0.139 0.000 1.181 22 A CA 2.160 54.231 52.037 0.058 0.000 0.623 22 A CB -0.715 18.286 19.000 0.002 0.000 0.818 22 A HN 0.347 nan 8.150 nan 0.000 0.443 23 A N 0.327 123.166 122.820 0.031 0.000 1.969 23 A HA -0.048 4.273 4.320 0.000 0.000 0.218 23 A C 2.374 180.053 177.584 0.159 0.000 1.169 23 A CA 2.014 54.109 52.037 0.097 0.000 0.635 23 A CB -0.911 18.039 19.000 -0.083 0.000 0.810 23 A HN 1.045 nan 8.150 nan 0.000 0.445 24 S N -0.656 115.096 115.700 0.087 0.000 2.507 24 S HA -0.136 4.335 4.470 0.000 0.000 0.235 24 S C 1.437 176.072 174.600 0.058 0.000 0.988 24 S CA 1.061 59.332 58.200 0.118 0.000 0.944 24 S CB -0.288 63.083 63.200 0.285 0.000 0.762 24 S HN 0.567 nan 8.310 nan 0.000 0.526 25 Q N -0.164 119.643 119.800 0.010 0.000 2.472 25 Q HA 0.219 4.559 4.340 0.000 0.000 0.208 25 Q C 0.485 176.223 176.000 -0.436 0.000 0.958 25 Q CA 0.661 56.321 55.803 -0.237 0.000 0.932 25 Q CB -0.358 28.150 28.738 -0.384 0.000 1.007 25 Q HN 0.780 nan 8.270 nan 0.000 0.508 26 F N -1.009 118.945 119.950 0.007 0.000 2.746 26 F HA 0.427 4.955 4.527 0.000 0.000 0.313 26 F C 1.168 176.980 175.800 0.021 0.000 1.095 26 F CA 0.189 58.199 58.000 0.017 0.000 1.224 26 F CB 1.200 40.216 39.000 0.026 0.000 1.060 26 F HN -0.019 nan 8.300 nan 0.000 0.584 27 G N -0.124 108.769 108.800 0.155 0.000 2.340 27 G HA2 0.267 4.228 3.960 0.000 0.000 0.299 27 G HA3 0.267 4.228 3.960 0.000 0.000 0.299 27 G C -1.622 173.299 174.900 0.035 0.000 1.291 27 G CA -1.037 44.123 45.100 0.100 0.000 0.841 27 G HN -0.040 nan 8.290 nan 0.000 0.500 28 E N -0.320 119.885 120.200 0.009 0.000 2.290 28 E HA 0.430 4.780 4.350 0.000 0.000 0.277 28 E C -0.413 175.969 176.600 -0.363 0.000 1.035 28 E CA -0.340 55.972 56.400 -0.147 0.000 0.873 28 E CB 2.090 31.761 29.700 -0.048 0.000 1.029 28 E HN 0.234 nan 8.360 nan 0.000 0.419 29 V N 4.594 124.207 119.914 -0.502 0.000 2.483 29 V HA 0.412 4.532 4.120 0.000 0.000 0.295 29 V C -0.663 174.871 176.094 -0.932 0.000 1.035 29 V CA -0.579 61.402 62.300 -0.532 0.000 0.896 29 V CB 0.430 32.032 31.823 -0.369 0.000 0.986 29 V HN 0.498 nan 8.190 nan 0.000 0.447 30 F N 2.809 122.571 119.950 -0.312 0.000 2.565 30 F HA 0.731 5.258 4.527 0.000 0.000 0.313 30 F C -0.196 175.329 175.800 -0.459 0.000 1.091 30 F CA -0.996 56.624 58.000 -0.633 0.000 0.915 30 F CB 2.080 40.256 39.000 -1.374 0.000 1.208 30 F HN 0.138 nan 8.300 nan 0.000 0.453 31 V N 2.000 121.828 119.914 -0.143 0.000 2.555 31 V HA 0.873 4.993 4.120 0.000 0.000 0.302 31 V C -0.692 175.560 176.094 0.264 0.000 1.038 31 V CA -0.823 61.465 62.300 -0.020 0.000 0.887 31 V CB 1.651 33.393 31.823 -0.136 0.000 0.991 31 V HN 0.913 nan 8.190 nan 0.000 0.434 32 A N 3.679 126.615 122.820 0.194 0.000 2.446 32 A HA 0.941 5.262 4.320 0.000 0.000 0.282 32 A C -0.457 177.177 177.584 0.084 0.000 1.102 32 A CA -0.034 52.154 52.037 0.252 0.000 0.737 32 A CB 1.345 20.525 19.000 0.300 0.000 1.212 32 A HN 1.433 nan 8.150 nan 0.000 0.434 33 A N 3.713 126.559 122.820 0.044 0.000 2.498 33 A HA 1.008 5.328 4.320 0.000 0.000 0.298 33 A C -3.112 174.483 177.584 0.018 0.000 1.075 33 A CA -1.933 50.089 52.037 -0.024 0.000 0.714 33 A CB 1.398 20.308 19.000 -0.149 0.000 1.299 33 A HN 0.520 nan 8.150 nan 0.000 0.407 34 P HA 0.028 nan 4.420 nan 0.000 0.269 34 P C -0.171 177.173 177.300 0.073 0.000 1.215 34 P CA 0.162 63.301 63.100 0.065 0.000 0.780 34 P CB 0.802 32.546 31.700 0.073 0.000 0.898 35 D N -0.071 120.401 120.400 0.119 0.000 2.269 35 D HA -0.055 4.585 4.640 0.000 0.000 0.208 35 D C 0.502 176.898 176.300 0.160 0.000 0.963 35 D CA 1.235 55.327 54.000 0.152 0.000 0.864 35 D CB 0.578 41.492 40.800 0.191 0.000 0.936 35 D HN 0.367 nan 8.370 nan 0.000 0.505 44 A N 1.244 124.119 122.820 0.092 0.000 2.252 44 A HA 0.595 4.915 4.320 0.000 0.000 0.305 44 A C 0.508 178.110 177.584 0.030 0.000 1.097 44 A CA -0.483 51.582 52.037 0.047 0.000 0.849 44 A CB 0.590 19.605 19.000 0.024 0.000 1.142 44 A HN 0.190 nan 8.150 nan 0.000 0.499 45 I N 0.919 121.499 120.570 0.017 0.000 2.588 45 I HA 0.059 4.230 4.170 0.000 0.000 0.283 45 I C 0.329 176.439 176.117 -0.011 0.000 1.119 45 I CA 0.304 61.617 61.300 0.022 0.000 1.419 45 I CB 0.967 38.995 38.000 0.047 0.000 1.394 45 I HN 0.551 nan 8.210 nan 0.000 0.562 46 T N 7.409 121.946 114.554 -0.029 0.000 2.761 46 T HA 0.274 4.625 4.350 0.000 0.000 0.296 46 T C 1.130 175.765 174.700 -0.108 0.000 0.934 46 T CA -0.155 61.883 62.100 -0.105 0.000 1.091 46 T CB 0.480 69.275 68.868 -0.123 0.000 0.896 46 T HN 0.564 nan 8.240 nan 0.000 0.515 47 I N 0.400 120.892 120.570 -0.130 0.000 4.456 47 I HA 0.406 4.576 4.170 0.000 0.000 0.329 47 I C 2.067 178.117 176.117 -0.111 0.000 1.313 47 I CA -0.287 60.958 61.300 -0.091 0.000 1.205 47 I CB -0.165 37.805 38.000 -0.050 0.000 1.179 47 I HN 0.559 nan 8.210 nan 0.000 0.419 48 A N 2.271 124.976 122.820 -0.191 0.000 1.933 48 A HA -0.050 4.270 4.320 0.000 0.000 0.218 48 A C 1.126 178.660 177.584 -0.083 0.000 1.175 48 A CA 1.649 53.592 52.037 -0.157 0.000 0.628 48 A CB -0.747 18.136 19.000 -0.195 0.000 0.814 48 A HN 0.815 nan 8.150 nan 0.000 0.444 49 H N -2.846 116.223 119.070 -0.002 0.000 2.966 49 H HA 0.577 5.133 4.556 0.000 0.000 0.330 49 H C -3.289 172.031 175.328 -0.013 0.000 1.292 49 H CA -1.989 54.056 56.048 -0.005 0.000 1.127 49 H CB 0.642 30.405 29.762 0.002 0.000 1.863 49 H HN 0.068 nan 8.280 nan 0.000 0.543 50 P HA 0.207 nan 4.420 nan 0.000 0.281 50 P C -0.389 176.995 177.300 0.140 0.000 1.249 50 P CA -0.541 62.618 63.100 0.100 0.000 0.810 50 P CB 1.997 33.717 31.700 0.033 0.000 1.008 51 V N 3.444 123.392 119.914 0.056 0.000 2.472 51 V HA 0.348 4.468 4.120 0.000 0.000 0.290 51 V C 0.873 176.940 176.094 -0.045 0.000 1.037 51 V CA -0.756 61.569 62.300 0.042 0.000 0.908 51 V CB 1.235 33.070 31.823 0.021 0.000 0.985 51 V HN 0.514 nan 8.190 nan 0.000 0.454 52 R N 2.703 123.168 120.500 -0.057 0.000 2.500 52 R HA 0.858 5.198 4.340 0.000 0.000 0.277 52 R C -0.341 175.764 176.300 -0.325 0.000 1.026 52 R CA -0.401 55.572 56.100 -0.213 0.000 1.058 52 R CB 1.567 31.783 30.300 -0.140 0.000 1.078 52 R HN 0.834 nan 8.270 nan 0.000 0.509 53 A N 2.116 124.581 122.820 -0.591 0.000 2.488 53 A HA 0.664 4.984 4.320 0.000 0.000 0.298 53 A C -1.784 175.495 177.584 -0.508 0.000 1.044 53 A CA -0.727 51.075 52.037 -0.392 0.000 0.693 53 A CB 1.236 20.112 19.000 -0.207 0.000 1.272 53 A HN 0.619 nan 8.150 nan 0.000 0.402 54 Y N 0.683 121.173 120.300 0.316 0.000 2.477 54 Y HA 0.558 5.108 4.550 0.000 0.000 0.347 54 Y C -2.572 173.480 175.900 0.253 0.000 0.981 54 Y CA -2.681 55.589 58.100 0.283 0.000 1.033 54 Y CB 1.760 40.330 38.460 0.182 0.000 1.245 54 Y HN 0.432 nan 8.280 nan 0.000 0.455 55 P HA 0.005 nan 4.420 nan 0.000 0.268 55 P C -0.982 176.351 177.300 0.056 0.000 1.204 55 P CA 0.391 63.382 63.100 -0.182 0.000 0.768 55 P CB 0.282 31.912 31.700 -0.117 0.000 0.842 56 H N 4.270 123.317 119.070 -0.038 0.000 2.481 56 H HA 0.444 5.001 4.556 0.000 0.000 0.333 56 H C -2.301 173.055 175.328 0.047 0.000 1.066 56 H CA -2.207 53.874 56.048 0.055 0.000 1.209 56 H CB 0.895 30.722 29.762 0.109 0.000 1.445 56 H HN 0.284 nan 8.280 nan 0.000 0.488 57 P HA 0.163 nan 4.420 nan 0.000 0.279 57 P C -0.903 176.178 177.300 -0.365 0.000 1.252 57 P CA -0.657 62.269 63.100 -0.290 0.000 0.811 57 P CB 1.404 32.972 31.700 -0.220 0.000 1.035 58 S N 1.283 116.904 115.700 -0.132 0.000 2.541 58 S HA 0.601 5.071 4.470 0.000 0.000 0.283 58 S C -1.891 172.575 174.600 -0.223 0.000 1.196 58 S CA -1.132 56.940 58.200 -0.214 0.000 1.062 58 S CB 0.336 63.496 63.200 -0.067 0.000 1.009 58 S HN 0.392 nan 8.310 nan 0.000 0.502 59 P HA 0.188 nan 4.420 nan 0.000 0.274 59 P C 0.946 178.082 177.300 -0.273 0.000 1.256 59 P CA -0.748 62.176 63.100 -0.292 0.000 0.795 59 P CB 0.594 32.043 31.700 -0.419 0.000 1.038 60 L N 1.254 122.401 121.223 -0.127 0.000 2.012 60 L HA -0.202 4.138 4.340 0.000 0.000 0.210 60 L C 2.431 179.259 176.870 -0.071 0.000 1.073 60 L CA 1.972 56.776 54.840 -0.060 0.000 0.748 60 L CB -1.471 40.603 42.059 0.025 0.000 0.891 60 L HN 0.547 nan 8.230 nan 0.000 0.431 61 H N -1.629 117.411 119.070 -0.050 0.000 2.556 61 H HA 0.399 4.955 4.556 0.000 0.000 0.268 61 H C 0.416 175.714 175.328 -0.050 0.000 0.996 61 H CA 0.339 56.363 56.048 -0.041 0.000 1.157 61 H CB -0.466 29.281 29.762 -0.025 0.000 1.355 61 H HN 0.422 nan 8.280 nan 0.000 0.597 62 A N 1.755 124.307 122.820 -0.447 0.000 2.354 62 A HA 0.598 4.918 4.320 0.000 0.000 0.321 62 A C -2.488 174.946 177.584 -0.250 0.000 1.125 62 A CA -1.797 50.047 52.037 -0.322 0.000 0.799 62 A CB 1.045 19.774 19.000 -0.452 0.000 1.293 62 A HN 0.133 nan 8.150 nan 0.000 0.452 63 P HA 0.171 nan 4.420 nan 0.000 0.272 63 P C -0.628 176.366 177.300 -0.510 0.000 1.230 63 P CA -0.003 62.880 63.100 -0.362 0.000 0.788 63 P CB 0.283 31.713 31.700 -0.450 0.000 0.949 64 H N 2.128 120.879 119.070 -0.532 0.000 2.502 64 H HA 0.343 4.899 4.556 0.000 0.000 0.327 64 H C -1.177 173.802 175.328 -0.582 0.000 1.099 64 H CA -0.155 55.631 56.048 -0.435 0.000 1.323 64 H CB 0.287 29.905 29.762 -0.240 0.000 1.450 64 H HN 0.202 nan 8.280 nan 0.000 0.502 65 F N 4.550 124.044 119.950 -0.760 0.000 2.539 65 F HA 0.297 4.824 4.527 0.000 0.000 0.318 65 F C -2.113 173.362 175.800 -0.541 0.000 1.135 65 F CA -2.491 55.239 58.000 -0.450 0.000 0.915 65 F CB 1.675 40.615 39.000 -0.101 0.000 1.176 65 F HN 0.459 nan 8.300 nan 0.000 0.440 66 P HA 0.344 nan 4.420 nan 0.000 0.264 66 P C -0.994 176.456 177.300 0.251 0.000 1.193 66 P CA 0.218 63.442 63.100 0.207 0.000 0.763 66 P CB 0.722 32.695 31.700 0.456 0.000 0.810 67 A N 3.263 126.257 122.820 0.291 0.000 2.594 67 A HA 0.734 5.055 4.320 0.000 0.000 0.295 67 A C -1.924 175.796 177.584 0.227 0.000 1.071 67 A CA -0.409 51.866 52.037 0.397 0.000 0.685 67 A CB 1.123 20.396 19.000 0.455 0.000 1.285 67 A HN 0.381 nan 8.150 nan 0.000 0.405 68 Y N 0.233 120.768 120.300 0.392 0.000 2.477 68 Y HA 0.591 5.142 4.550 0.000 0.000 0.347 68 Y C 0.443 176.462 175.900 0.199 0.000 0.981 68 Y CA -0.545 57.723 58.100 0.280 0.000 1.033 68 Y CB 2.178 40.744 38.460 0.176 0.000 1.245 68 Y HN 0.683 nan 8.280 nan 0.000 0.455 69 R N 1.933 122.651 120.500 0.364 0.000 2.265 69 R HA 0.634 4.974 4.340 0.000 0.000 0.319 69 R C -1.381 175.088 176.300 0.283 0.000 1.006 69 R CA -0.791 55.459 56.100 0.249 0.000 0.880 69 R CB 1.277 31.744 30.300 0.278 0.000 1.077 69 R HN 0.326 nan 8.270 nan 0.000 0.454 70 V N 4.006 124.031 119.914 0.186 0.000 2.448 70 V HA 0.297 4.418 4.120 0.000 0.000 0.295 70 V C 0.596 176.774 176.094 0.140 0.000 1.025 70 V CA -0.833 61.545 62.300 0.130 0.000 0.859 70 V CB 1.683 33.557 31.823 0.086 0.000 0.988 70 V HN 0.706 nan 8.190 nan 0.000 0.431 71 R N 3.535 124.121 120.500 0.144 0.000 4.164 71 R HA 0.487 4.827 4.340 0.000 0.000 0.195 71 R C 0.482 176.853 176.300 0.119 0.000 1.712 71 R CA 0.051 56.245 56.100 0.155 0.000 1.457 71 R CB 0.310 30.723 30.300 0.188 0.000 1.387 71 R HN 0.912 nan 8.270 nan 0.000 0.785 72 G N -0.414 108.451 108.800 0.107 0.000 2.706 72 G HA2 0.193 4.153 3.960 0.000 0.000 0.307 72 G HA3 0.193 4.153 3.960 0.000 0.000 0.307 72 G C -0.474 174.483 174.900 0.094 0.000 1.307 72 G CA -0.550 44.610 45.100 0.099 0.000 0.790 72 G HN 0.184 nan 8.290 nan 0.000 0.503 73 T N -1.439 113.168 114.554 0.087 0.000 2.816 73 T HA 0.474 4.824 4.350 0.000 0.000 0.282 73 T C -1.687 173.072 174.700 0.099 0.000 0.993 73 T CA -1.049 61.113 62.100 0.103 0.000 0.994 73 T CB 1.893 70.821 68.868 0.101 0.000 1.025 73 T HN 0.095 nan 8.240 nan 0.000 0.529 74 P HA 0.010 nan 4.420 nan 0.000 0.218 74 P C 1.599 178.940 177.300 0.067 0.000 1.149 74 P CA 1.367 64.511 63.100 0.073 0.000 0.817 74 P CB -0.294 31.437 31.700 0.052 0.000 0.785 75 A N -0.187 122.676 122.820 0.073 0.000 1.930 75 A HA -0.208 4.112 4.320 0.000 0.000 0.217 75 A C 1.972 179.608 177.584 0.087 0.000 1.175 75 A CA 1.910 53.982 52.037 0.059 0.000 0.627 75 A CB -1.345 17.680 19.000 0.040 0.000 0.815 75 A HN 0.083 nan 8.150 nan 0.000 0.443 76 D N -0.316 120.130 120.400 0.077 0.000 2.117 76 D HA -0.128 4.512 4.640 0.000 0.000 0.197 76 D C 2.013 178.355 176.300 0.069 0.000 0.987 76 D CA 1.387 55.428 54.000 0.068 0.000 0.829 76 D CB -0.634 40.198 40.800 0.054 0.000 0.961 76 D HN 0.455 nan 8.370 nan 0.000 0.460 77 C N 0.220 119.564 119.300 0.074 0.000 2.413 77 C HA -0.078 4.383 4.460 0.000 0.000 0.277 77 C C 2.929 177.980 174.990 0.102 0.000 1.265 77 C CA 0.175 59.240 59.018 0.079 0.000 1.752 77 C CB -0.818 26.967 27.740 0.074 0.000 1.998 77 C HN 0.169 nan 8.230 nan 0.000 0.489 78 V N 1.323 121.312 119.914 0.124 0.000 2.270 78 V HA -0.180 3.940 4.120 0.000 0.000 0.245 78 V C 2.746 178.961 176.094 0.202 0.000 1.043 78 V CA 2.211 64.615 62.300 0.174 0.000 1.014 78 V CB -1.327 30.609 31.823 0.189 0.000 0.645 78 V HN 0.577 nan 8.190 nan 0.000 0.447 79 A N -0.235 122.731 122.820 0.243 0.000 1.883 79 A HA -0.220 4.100 4.320 0.000 0.000 0.217 79 A C 2.170 179.755 177.584 0.001 0.000 1.186 79 A CA 2.234 54.357 52.037 0.144 0.000 0.624 79 A CB -0.625 18.483 19.000 0.180 0.000 0.822 79 A HN 0.428 nan 8.150 nan 0.000 0.444 80 L N -0.026 121.197 121.223 0.001 0.000 2.056 80 L HA 0.047 4.388 4.340 0.000 0.000 0.207 80 L C 2.459 179.281 176.870 -0.079 0.000 1.078 80 L CA 2.204 57.002 54.840 -0.070 0.000 0.749 80 L CB -1.262 40.738 42.059 -0.098 0.000 0.901 80 L HN 0.316 nan 8.230 nan 0.000 0.433 81 G N -0.437 108.372 108.800 0.016 0.000 2.440 81 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 81 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 81 G C 1.620 176.576 174.900 0.095 0.000 1.154 81 G CA 1.064 46.241 45.100 0.127 0.000 0.767 81 G HN 0.426 nan 8.290 nan 0.000 0.552 82 L N -0.425 120.824 121.223 0.044 0.000 2.131 82 L HA -0.092 4.248 4.340 0.000 0.000 0.210 82 L C 2.626 179.449 176.870 -0.079 0.000 1.092 82 L CA 1.231 56.060 54.840 -0.019 0.000 0.759 82 L CB -0.492 41.510 42.059 -0.095 0.000 0.903 82 L HN 0.383 nan 8.230 nan 0.000 0.435 83 H N 0.706 119.660 119.070 -0.194 0.000 2.343 83 H HA -0.071 4.486 4.556 0.000 0.000 0.303 83 H C 2.245 177.406 175.328 -0.279 0.000 1.068 83 H CA 1.302 57.218 56.048 -0.221 0.000 1.359 83 H CB 0.212 29.841 29.762 -0.222 0.000 1.402 83 H HN 0.264 nan 8.280 nan 0.000 0.515 84 L N -0.401 120.559 121.223 -0.438 0.000 2.217 84 L HA -0.080 4.260 4.340 0.000 0.000 0.211 84 L C 1.395 177.849 176.870 -0.693 0.000 1.107 84 L CA 0.921 55.336 54.840 -0.709 0.000 0.783 84 L CB -0.155 41.252 42.059 -1.087 0.000 0.919 84 L HN 0.202 nan 8.230 nan 0.000 0.442 85 F N -0.987 118.813 119.950 -0.250 0.000 2.746 85 F HA 0.310 4.837 4.527 0.000 0.000 0.320 85 F C 1.660 177.213 175.800 -0.412 0.000 1.097 85 F CA -0.666 57.079 58.000 -0.426 0.000 1.195 85 F CB -0.064 38.586 39.000 -0.583 0.000 1.056 85 F HN -0.094 nan 8.300 nan 0.000 0.562 86 G N 2.912 111.635 108.800 -0.128 0.000 2.568 86 G HA2 0.223 4.183 3.960 0.000 0.000 0.231 86 G HA3 0.223 4.183 3.960 0.000 0.000 0.231 86 G C -2.090 172.744 174.900 -0.111 0.000 1.261 86 G CA -0.536 44.496 45.100 -0.113 0.000 0.855 86 G HN -0.030 nan 8.290 nan 0.000 0.576 87 P HA 0.476 nan 4.420 nan 0.000 0.282 87 P C -0.902 176.388 177.300 -0.017 0.000 1.259 87 P CA -0.499 62.573 63.100 -0.047 0.000 0.826 87 P CB 1.920 33.600 31.700 -0.032 0.000 1.064 88 V N 1.857 121.773 119.914 0.003 0.000 2.680 88 V HA 0.192 4.312 4.120 0.000 0.000 0.309 88 V C 0.743 176.860 176.094 0.038 0.000 1.052 88 V CA -0.273 62.054 62.300 0.046 0.000 0.908 88 V CB 1.955 33.819 31.823 0.069 0.000 1.001 88 V HN 0.577 nan 8.190 nan 0.000 0.431 89 D N 1.978 122.410 120.400 0.053 0.000 2.324 89 D HA 0.163 4.803 4.640 0.000 0.000 0.212 89 D C -0.027 176.276 176.300 0.005 0.000 0.984 89 D CA 0.660 54.677 54.000 0.028 0.000 0.885 89 D CB 1.335 42.164 40.800 0.047 0.000 0.996 89 D HN 0.235 nan 8.370 nan 0.000 0.505 90 L N 0.797 122.039 121.223 0.032 0.000 2.422 90 L HA 0.397 4.737 4.340 0.000 0.000 0.264 90 L C -1.588 175.310 176.870 0.046 0.000 0.984 90 L CA -0.798 54.051 54.840 0.016 0.000 0.819 90 L CB 2.582 44.671 42.059 0.050 0.000 1.330 90 L HN -0.349 nan 8.230 nan 0.000 0.410 91 V N 5.598 125.537 119.914 0.043 0.000 2.444 91 V HA 0.541 4.661 4.120 0.000 0.000 0.294 91 V C -0.455 175.692 176.094 0.089 0.000 1.022 91 V CA -0.464 61.876 62.300 0.066 0.000 0.850 91 V CB 1.612 33.480 31.823 0.075 0.000 0.992 91 V HN 0.603 nan 8.190 nan 0.000 0.426 92 L N 3.615 124.884 121.223 0.076 0.000 2.341 92 L HA 0.657 4.997 4.340 0.000 0.000 0.278 92 L C -0.069 176.844 176.870 0.071 0.000 1.005 92 L CA -0.255 54.659 54.840 0.124 0.000 0.818 92 L CB 2.078 44.167 42.059 0.050 0.000 1.259 92 L HN 0.617 nan 8.230 nan 0.000 0.418 93 S N 1.532 117.316 115.700 0.141 0.000 2.519 93 S HA 0.925 5.395 4.470 0.000 0.000 0.309 93 S C -0.093 174.575 174.600 0.112 0.000 1.100 93 S CA 0.295 58.537 58.200 0.070 0.000 1.059 93 S CB 1.391 64.620 63.200 0.047 0.000 1.008 93 S HN 1.009 nan 8.310 nan 0.000 0.478 94 G N 2.215 111.019 108.800 0.006 0.000 2.270 94 G HA2 0.009 3.969 3.960 0.000 0.000 0.268 94 G HA3 0.009 3.969 3.960 0.000 0.000 0.268 94 G C -1.360 173.467 174.900 -0.122 0.000 1.312 94 G CA -0.384 44.724 45.100 0.014 0.000 1.050 94 G HN 0.977 nan 8.290 nan 0.000 0.474 95 V N 1.567 121.408 119.914 -0.123 0.000 2.470 95 V HA 0.354 4.475 4.120 0.000 0.000 0.276 95 V C 0.901 177.044 176.094 0.082 0.000 1.040 95 V CA -0.093 62.240 62.300 0.054 0.000 1.008 95 V CB 0.859 32.762 31.823 0.133 0.000 0.990 95 V HN 0.768 nan 8.190 nan 0.000 0.477 96 N N 4.407 123.171 118.700 0.106 0.000 2.492 96 N HA 0.152 4.892 4.740 0.000 0.000 0.260 96 N C -0.401 175.183 175.510 0.124 0.000 1.215 96 N CA -0.109 52.993 53.050 0.087 0.000 0.923 96 N CB 0.507 39.032 38.487 0.063 0.000 1.092 96 N HN 0.613 nan 8.380 nan 0.000 0.448 97 L N 2.962 124.255 121.223 0.117 0.000 2.358 97 L HA 0.525 4.866 4.340 0.000 0.000 0.274 97 L C 0.704 177.624 176.870 0.084 0.000 1.136 97 L CA -0.548 54.367 54.840 0.126 0.000 0.970 97 L CB -0.391 41.748 42.059 0.132 0.000 1.314 97 L HN 0.749 nan 8.230 nan 0.000 0.427 98 G N 0.726 109.567 108.800 0.069 0.000 2.326 98 G HA2 0.041 4.001 3.960 0.000 0.000 0.478 98 G HA3 0.041 4.001 3.960 0.000 0.000 0.478 98 G C -0.574 174.349 174.900 0.038 0.000 1.551 98 G CA -0.472 44.658 45.100 0.049 0.000 0.946 98 G HN 0.471 nan 8.290 nan 0.000 0.671 99 S N -0.225 115.488 115.700 0.022 0.000 2.600 99 S HA 0.578 5.048 4.470 0.000 0.000 0.265 99 S C 0.278 174.875 174.600 -0.004 0.000 1.325 99 S CA -0.068 58.135 58.200 0.005 0.000 1.002 99 S CB 1.371 64.569 63.200 -0.004 0.000 0.921 99 S HN 0.753 nan 8.310 nan 0.000 0.554 100 N N 0.723 119.409 118.700 -0.024 0.000 2.725 100 N HA 0.425 5.165 4.740 0.000 0.000 0.248 100 N C -1.545 173.928 175.510 -0.063 0.000 1.402 100 N CA -0.154 52.868 53.050 -0.045 0.000 0.766 100 N CB 0.732 39.191 38.487 -0.046 0.000 1.223 100 N HN 0.481 nan 8.380 nan 0.000 0.515 101 L N 0.006 121.188 121.223 -0.067 0.000 2.333 101 L HA 0.743 5.083 4.340 0.000 0.000 0.269 101 L C 1.445 178.277 176.870 -0.063 0.000 1.010 101 L CA -0.666 54.144 54.840 -0.050 0.000 0.818 101 L CB 1.504 43.553 42.059 -0.016 0.000 1.306 101 L HN 0.467 nan 8.230 nan 0.000 0.430 102 G N 1.213 110.013 108.800 -0.001 0.000 2.685 102 G HA2 -0.459 3.502 3.960 0.000 0.000 0.329 102 G HA3 -0.459 3.502 3.960 0.000 0.000 0.329 102 G C 0.788 175.734 174.900 0.076 0.000 1.271 102 G CA 1.291 46.431 45.100 0.068 0.000 1.003 102 G HN 1.136 nan 8.290 nan 0.000 0.549 103 H N 0.386 119.555 119.070 0.165 0.000 2.489 103 H HA 0.199 4.755 4.556 0.000 0.000 0.293 103 H C 2.156 177.590 175.328 0.177 0.000 1.066 103 H CA 1.822 57.986 56.048 0.193 0.000 1.305 103 H CB -0.367 29.434 29.762 0.064 0.000 1.386 103 H HN 0.696 nan 8.280 nan 0.000 0.551 104 E N 0.712 120.579 120.200 -0.555 0.000 2.265 104 E HA -0.095 4.255 4.350 0.000 0.000 0.196 104 E C 1.806 178.356 176.600 -0.083 0.000 0.996 104 E CA 1.045 57.275 56.400 -0.283 0.000 0.832 104 E CB -0.087 29.455 29.700 -0.263 0.000 0.756 104 E HN 0.632 nan 8.360 nan 0.000 0.491 105 I N -0.224 120.296 120.570 -0.083 0.000 2.454 105 I HA -0.243 3.927 4.170 0.000 0.000 0.254 105 I C 1.664 177.685 176.117 -0.160 0.000 1.156 105 I CA 1.025 62.246 61.300 -0.131 0.000 1.433 105 I CB -0.261 37.626 38.000 -0.188 0.000 1.082 105 I HN 0.237 nan 8.210 nan 0.000 0.432 106 W N 0.586 121.724 121.300 -0.271 0.000 2.355 106 W HA -0.162 4.498 4.660 0.000 0.000 0.309 106 W C 2.305 178.671 176.519 -0.254 0.000 1.206 106 W CA 1.281 58.432 57.345 -0.324 0.000 1.284 106 W CB -0.669 28.474 29.460 -0.528 0.000 1.145 106 W HN 0.216 nan 8.180 nan 0.000 0.502 107 H N -1.690 117.543 119.070 0.273 0.000 2.526 107 H HA 0.181 4.737 4.556 0.001 0.000 0.274 107 H C 0.719 176.117 175.328 0.117 0.000 0.999 107 H CA 0.071 56.249 56.048 0.217 0.000 1.157 107 H CB 0.106 29.981 29.762 0.188 0.000 1.407 107 H HN -0.211 nan 8.280 nan 0.000 0.568 108 S N 0.706 116.430 115.700 0.039 0.000 2.481 108 S HA 0.162 4.633 4.470 0.000 0.000 0.276 108 S C 1.650 176.004 174.600 -0.409 0.000 1.247 108 S CA -0.341 57.794 58.200 -0.109 0.000 1.053 108 S CB 0.770 63.915 63.200 -0.091 0.000 0.925 108 S HN 0.543 nan 8.310 nan 0.000 0.491 109 G N 3.671 112.101 108.800 -0.617 0.000 2.448 109 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 109 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 109 G C 1.268 175.998 174.900 -0.283 0.000 1.135 109 G CA 0.941 45.548 45.100 -0.822 0.000 0.784 109 G HN 0.707 nan 8.290 nan 0.000 0.543 110 T N 1.012 115.470 114.554 -0.161 0.000 2.708 110 T HA -0.124 4.226 4.350 0.000 0.000 0.266 110 T C 2.556 177.206 174.700 -0.083 0.000 1.037 110 T CA 1.340 63.394 62.100 -0.076 0.000 1.146 110 T CB -0.278 68.571 68.868 -0.031 0.000 0.865 110 T HN 0.060 nan 8.240 nan 0.000 0.435 111 V N 1.751 121.596 119.914 -0.115 0.000 2.427 111 V HA -0.143 3.978 4.120 0.000 0.000 0.248 111 V C 2.896 178.920 176.094 -0.118 0.000 1.051 111 V CA 1.524 63.754 62.300 -0.116 0.000 1.048 111 V CB -1.259 30.479 31.823 -0.141 0.000 0.666 111 V HN 0.527 nan 8.190 nan 0.000 0.456 112 A N 0.205 122.934 122.820 -0.152 0.000 1.917 112 A HA -0.204 4.116 4.320 0.000 0.000 0.219 112 A C 2.439 179.981 177.584 -0.068 0.000 1.182 112 A CA 2.349 54.320 52.037 -0.111 0.000 0.633 112 A CB -0.798 18.127 19.000 -0.125 0.000 0.819 112 A HN 0.585 nan 8.150 nan 0.000 0.448 113 A N -0.276 122.511 122.820 -0.055 0.000 1.877 113 A HA 0.170 4.490 4.320 0.000 0.000 0.216 113 A C 2.538 180.117 177.584 -0.008 0.000 1.186 113 A CA 2.159 54.188 52.037 -0.015 0.000 0.620 113 A CB -1.086 17.915 19.000 0.001 0.000 0.822 113 A HN 1.101 nan 8.150 nan 0.000 0.443 114 A N -0.058 122.754 122.820 -0.012 0.000 1.877 114 A HA -0.203 4.117 4.320 0.000 0.000 0.216 114 A C 2.137 179.719 177.584 -0.004 0.000 1.186 114 A CA 2.177 54.218 52.037 0.007 0.000 0.620 114 A CB -0.526 18.472 19.000 -0.002 0.000 0.822 114 A HN 0.575 nan 8.150 nan 0.000 0.443 115 K N -0.897 119.474 120.400 -0.048 0.000 2.063 115 K HA -0.273 4.047 4.320 0.000 0.000 0.208 115 K C 2.270 178.833 176.600 -0.062 0.000 1.048 115 K CA 1.882 58.136 56.287 -0.056 0.000 0.928 115 K CB -0.172 32.268 32.500 -0.100 0.000 0.713 115 K HN 0.405 nan 8.250 nan 0.000 0.442 116 Q N 0.192 119.923 119.800 -0.114 0.000 2.096 116 Q HA -0.092 4.249 4.340 0.000 0.000 0.204 116 Q C 1.885 177.703 176.000 -0.303 0.000 0.982 116 Q CA 2.237 57.877 55.803 -0.271 0.000 0.850 116 Q CB -0.808 27.809 28.738 -0.202 0.000 0.901 116 Q HN 0.458 nan 8.270 nan 0.000 0.422 117 G N -1.011 107.761 108.800 -0.047 0.000 2.418 117 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 117 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 117 G C 1.327 176.254 174.900 0.045 0.000 1.158 117 G CA 0.882 46.027 45.100 0.074 0.000 0.771 117 G HN 0.503 nan 8.290 nan 0.000 0.545 118 Y N 0.846 121.089 120.300 -0.096 0.000 2.200 118 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 118 Y C 2.633 178.472 175.900 -0.101 0.000 1.137 118 Y CA 1.111 59.154 58.100 -0.095 0.000 1.163 118 Y CB -0.095 38.306 38.460 -0.098 0.000 0.988 118 Y HN 0.091 nan 8.280 nan 0.000 0.518 119 L N -1.226 119.962 121.223 -0.058 0.000 2.187 119 L HA -0.239 4.101 4.340 0.000 0.000 0.213 119 L C 1.317 178.095 176.870 -0.154 0.000 1.100 119 L CA 0.867 55.609 54.840 -0.163 0.000 0.765 119 L CB -0.463 41.420 42.059 -0.293 0.000 0.904 119 L HN 0.194 nan 8.230 nan 0.000 0.437 120 F N -0.130 119.782 119.950 -0.065 0.000 2.773 120 F HA 0.234 4.762 4.527 0.000 0.000 0.304 120 F C 1.776 177.502 175.800 -0.124 0.000 1.129 120 F CA 0.241 58.196 58.000 -0.075 0.000 1.378 120 F CB -0.592 38.380 39.000 -0.045 0.000 1.095 120 F HN 0.142 nan 8.300 nan 0.000 0.565 121 G N 0.311 109.071 108.800 -0.067 0.000 2.141 121 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 121 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 121 G C 0.179 174.959 174.900 -0.200 0.000 0.982 121 G CA 0.077 45.066 45.100 -0.185 0.000 0.662 121 G HN 0.291 nan 8.290 nan 0.000 0.527 122 L N 0.281 121.411 121.223 -0.154 0.000 2.365 122 L HA 0.713 5.054 4.340 0.000 0.000 0.267 122 L C 0.868 177.622 176.870 -0.194 0.000 1.033 122 L CA -0.976 53.786 54.840 -0.129 0.000 0.802 122 L CB 1.555 43.596 42.059 -0.029 0.000 1.267 122 L HN 0.091 nan 8.230 nan 0.000 0.457 123 S N 0.021 115.560 115.700 -0.268 0.000 2.601 123 S HA 0.736 5.207 4.470 0.000 0.000 0.271 123 S C -0.256 174.119 174.600 -0.375 0.000 1.305 123 S CA -0.479 57.376 58.200 -0.575 0.000 1.022 123 S CB 1.493 64.026 63.200 -1.112 0.000 0.940 123 S HN 0.675 nan 8.310 nan 0.000 0.525 124 A N 0.964 123.594 122.820 -0.317 0.000 2.612 124 A HA 0.872 5.192 4.320 0.000 0.000 0.293 124 A C -1.352 176.348 177.584 0.193 0.000 1.075 124 A CA -0.507 51.535 52.037 0.007 0.000 0.680 124 A CB 1.252 20.287 19.000 0.058 0.000 1.279 124 A HN 1.196 nan 8.150 nan 0.000 0.411 125 A N -0.121 122.824 122.820 0.208 0.000 2.574 125 A HA 0.930 5.250 4.320 0.000 0.000 0.297 125 A C -0.422 177.208 177.584 0.077 0.000 1.062 125 A CA 0.103 52.217 52.037 0.129 0.000 0.686 125 A CB 1.244 20.333 19.000 0.147 0.000 1.285 125 A HN 2.539 nan 8.150 nan 0.000 0.403 126 A N 0.916 123.672 122.820 -0.107 0.000 2.337 126 A HA 0.891 5.211 4.320 0.000 0.000 0.329 126 A C -1.264 176.182 177.584 -0.231 0.000 1.146 126 A CA -0.328 51.689 52.037 -0.034 0.000 0.800 126 A CB 0.403 19.366 19.000 -0.061 0.000 1.220 126 A HN 0.831 nan 8.150 nan 0.000 0.472 127 F N 0.763 120.710 119.950 -0.003 0.000 2.540 127 F HA 0.682 5.209 4.527 0.000 0.000 0.317 127 F C 0.483 176.292 175.800 0.015 0.000 1.104 127 F CA -0.120 57.887 58.000 0.012 0.000 0.913 127 F CB 2.745 41.759 39.000 0.023 0.000 1.170 127 F HN 0.489 nan 8.300 nan 0.000 0.450 128 S N 1.216 117.017 115.700 0.168 0.000 2.556 128 S HA 0.727 5.197 4.470 0.000 0.000 0.271 128 S C -1.683 172.979 174.600 0.104 0.000 1.135 128 S CA -0.818 57.452 58.200 0.116 0.000 0.858 128 S CB 2.427 65.654 63.200 0.046 0.000 1.114 128 S HN 0.516 nan 8.310 nan 0.000 0.468 129 V N 3.605 123.575 119.914 0.093 0.000 2.623 129 V HA 0.671 4.791 4.120 0.000 0.000 0.304 129 V C -2.643 173.462 176.094 0.019 0.000 1.054 129 V CA -2.343 59.985 62.300 0.047 0.000 0.882 129 V CB 2.219 34.071 31.823 0.048 0.000 1.002 129 V HN 0.723 nan 8.190 nan 0.000 0.424 130 P HA 0.165 nan 4.420 nan 0.000 0.275 130 P C 0.301 177.588 177.300 -0.021 0.000 1.228 130 P CA -0.239 62.853 63.100 -0.013 0.000 0.786 130 P CB 1.368 33.050 31.700 -0.030 0.000 0.927 131 L N 2.415 123.634 121.223 -0.007 0.000 2.049 131 L HA -0.019 4.322 4.340 0.000 0.000 0.203 131 L C 0.973 177.828 176.870 -0.024 0.000 1.074 131 L CA 1.125 55.958 54.840 -0.012 0.000 0.749 131 L CB -2.452 39.612 42.059 0.008 0.000 0.907 131 L HN 0.561 nan 8.230 nan 0.000 0.439 132 N N 0.422 119.110 118.700 -0.019 0.000 2.699 132 N HA -0.242 4.498 4.740 0.000 0.000 0.256 132 N C 1.096 176.591 175.510 -0.026 0.000 0.993 132 N CA 0.111 53.146 53.050 -0.025 0.000 0.759 132 N CB -1.028 37.434 38.487 -0.041 0.000 0.906 132 N HN 0.640 nan 8.380 nan 0.000 0.541 133 G N -0.515 108.275 108.800 -0.017 0.000 2.498 133 G HA2 -0.379 3.581 3.960 0.000 0.000 0.229 133 G HA3 -0.379 3.581 3.960 0.000 0.000 0.229 133 G C 0.038 174.927 174.900 -0.018 0.000 1.156 133 G CA 0.782 45.873 45.100 -0.016 0.000 0.680 133 G HN 0.675 nan 8.290 nan 0.000 0.512 134 E N 0.792 120.975 120.200 -0.028 0.000 2.285 134 E HA 0.661 5.011 4.350 0.000 0.000 0.254 134 E C -0.353 176.226 176.600 -0.035 0.000 1.011 134 E CA -0.647 55.735 56.400 -0.030 0.000 0.873 134 E CB 1.829 31.505 29.700 -0.040 0.000 1.229 134 E HN 0.504 nan 8.360 nan 0.000 0.422 135 V N 1.911 121.803 119.914 -0.037 0.000 2.481 135 V HA 0.276 4.397 4.120 0.000 0.000 0.286 135 V C -1.907 174.122 176.094 -0.107 0.000 1.042 135 V CA -1.608 60.666 62.300 -0.042 0.000 0.928 135 V CB 0.812 32.628 31.823 -0.011 0.000 0.986 135 V HN 0.657 nan 8.190 nan 0.000 0.462 136 P HA 0.114 nan 4.420 nan 0.000 0.268 136 P C -0.938 176.085 177.300 -0.461 0.000 1.204 136 P CA -0.008 62.855 63.100 -0.394 0.000 0.768 136 P CB 0.753 32.088 31.700 -0.609 0.000 0.842 137 D N 2.220 122.399 120.400 -0.368 0.000 2.443 137 D HA 0.147 4.787 4.640 0.000 0.000 0.221 137 D C 0.316 176.488 176.300 -0.213 0.000 1.097 137 D CA -0.632 53.249 54.000 -0.199 0.000 0.865 137 D CB -0.147 40.605 40.800 -0.080 0.000 1.034 137 D HN 0.061 nan 8.370 nan 0.000 0.511 138 F N 2.346 122.338 119.950 0.070 0.000 2.502 138 F HA 0.068 4.595 4.527 0.000 0.000 0.298 138 F C 2.372 178.222 175.800 0.083 0.000 1.111 138 F CA 0.663 58.711 58.000 0.079 0.000 1.445 138 F CB -0.328 38.720 39.000 0.080 0.000 1.081 138 F HN 0.522 nan 8.300 nan 0.000 0.558 139 A N 0.109 123.047 122.820 0.196 0.000 1.897 139 A HA 0.016 4.337 4.320 0.000 0.000 0.215 139 A C 2.589 180.246 177.584 0.122 0.000 1.181 139 A CA 1.609 53.732 52.037 0.143 0.000 0.620 139 A CB -1.420 17.642 19.000 0.103 0.000 0.821 139 A HN 0.366 nan 8.150 nan 0.000 0.443 140 G N -0.555 108.307 108.800 0.103 0.000 2.421 140 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 140 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 140 G C 1.479 176.505 174.900 0.211 0.000 1.143 140 G CA 0.818 45.992 45.100 0.122 0.000 0.784 140 G HN 0.408 nan 8.290 nan 0.000 0.541 141 L N -0.264 121.075 121.223 0.194 0.000 2.313 141 L HA 0.131 4.471 4.340 0.000 0.000 0.214 141 L C 2.790 179.846 176.870 0.311 0.000 1.119 141 L CA 0.321 55.334 54.840 0.289 0.000 0.809 141 L CB -0.224 41.951 42.059 0.193 0.000 0.933 141 L HN 0.189 nan 8.230 nan 0.000 0.449 142 R N 0.834 121.473 120.500 0.230 0.000 2.113 142 R HA -0.212 4.128 4.340 0.000 0.000 0.244 142 R C -0.504 175.862 176.300 0.111 0.000 1.142 142 R CA 2.096 58.297 56.100 0.167 0.000 0.953 142 R CB -1.161 29.215 30.300 0.127 0.000 0.860 142 R HN 0.204 nan 8.270 nan 0.000 0.438 143 P HA -0.160 nan 4.420 nan 0.000 0.215 143 P C 0.298 177.506 177.300 -0.153 0.000 1.153 143 P CA 1.518 64.539 63.100 -0.133 0.000 0.853 143 P CB -0.216 31.301 31.700 -0.305 0.000 0.788 144 W N -1.023 120.322 121.300 0.075 0.000 2.436 144 W HA 0.024 4.684 4.660 0.001 0.000 0.284 144 W C 2.183 178.766 176.519 0.106 0.000 1.225 144 W CA 0.281 57.678 57.345 0.087 0.000 1.271 144 W CB -0.998 28.519 29.460 0.094 0.000 1.114 144 W HN -0.124 nan 8.180 nan 0.000 0.559 145 L N -0.248 121.151 121.223 0.293 0.000 2.027 145 L HA -0.214 4.126 4.340 0.000 0.000 0.206 145 L C 2.289 179.248 176.870 0.148 0.000 1.074 145 L CA 1.167 56.121 54.840 0.189 0.000 0.745 145 L CB -0.963 41.147 42.059 0.086 0.000 0.898 145 L HN 0.040 nan 8.230 nan 0.000 0.433 146 L N -0.678 120.635 121.223 0.150 0.000 2.046 146 L HA -0.212 4.128 4.340 0.000 0.000 0.208 146 L C 2.807 179.780 176.870 0.172 0.000 1.077 146 L CA 1.318 56.291 54.840 0.222 0.000 0.747 146 L CB -0.528 41.621 42.059 0.149 0.000 0.896 146 L HN 0.209 nan 8.230 nan 0.000 0.432 147 R N -0.664 119.874 120.500 0.064 0.000 2.081 147 R HA -0.118 4.222 4.340 0.000 0.000 0.235 147 R C 2.331 178.593 176.300 -0.063 0.000 1.131 147 R CA 1.857 57.949 56.100 -0.014 0.000 0.960 147 R CB -0.567 29.687 30.300 -0.077 0.000 0.856 147 R HN 0.312 nan 8.270 nan 0.000 0.436 148 T N 1.438 116.005 114.554 0.021 0.000 2.777 148 T HA -0.073 4.278 4.350 0.000 0.000 0.266 148 T C 1.837 176.505 174.700 -0.053 0.000 1.040 148 T CA 0.990 63.077 62.100 -0.021 0.000 1.141 148 T CB -0.124 68.894 68.868 0.249 0.000 0.868 148 T HN 0.116 nan 8.240 nan 0.000 0.444 149 L N 0.818 122.021 121.223 -0.034 0.000 2.083 149 L HA -0.091 4.249 4.340 0.000 0.000 0.209 149 L C 2.889 179.535 176.870 -0.373 0.000 1.083 149 L CA 1.086 55.764 54.840 -0.270 0.000 0.752 149 L CB -0.478 41.226 42.059 -0.591 0.000 0.899 149 L HN 0.200 nan 8.230 nan 0.000 0.433 150 E N -0.282 119.820 120.200 -0.164 0.000 2.077 150 E HA -0.171 4.180 4.350 0.000 0.000 0.193 150 E C 2.170 178.718 176.600 -0.087 0.000 0.989 150 E CA 1.829 58.214 56.400 -0.025 0.000 0.800 150 E CB -0.353 29.394 29.700 0.078 0.000 0.746 150 E HN 0.473 nan 8.360 nan 0.000 0.452 151 T N 2.182 116.640 114.554 -0.161 0.000 2.708 151 T HA -0.093 4.257 4.350 0.000 0.000 0.266 151 T C 2.191 176.828 174.700 -0.104 0.000 1.037 151 T CA 0.859 62.860 62.100 -0.165 0.000 1.146 151 T CB -0.281 68.334 68.868 -0.421 0.000 0.865 151 T HN 0.083 nan 8.240 nan 0.000 0.435 152 L N 0.579 121.696 121.223 -0.177 0.000 2.042 152 L HA -0.029 4.312 4.340 0.000 0.000 0.210 152 L C 2.290 178.973 176.870 -0.312 0.000 1.076 152 L CA 1.167 55.808 54.840 -0.332 0.000 0.749 152 L CB -0.670 41.203 42.059 -0.309 0.000 0.893 152 L HN 0.254 nan 8.230 nan 0.000 0.432 153 L N -0.434 120.716 121.223 -0.122 0.000 2.622 153 L HA -0.066 4.274 4.340 0.000 0.000 0.233 153 L C 2.177 179.079 176.870 0.053 0.000 1.156 153 L CA 0.257 55.109 54.840 0.020 0.000 0.866 153 L CB -0.381 41.666 42.059 -0.021 0.000 0.980 153 L HN 0.261 nan 8.230 nan 0.000 0.448 154 R N -0.637 119.870 120.500 0.011 0.000 2.334 154 R HA 0.209 4.549 4.340 0.000 0.000 0.212 154 R C 0.266 176.585 176.300 0.033 0.000 0.897 154 R CA -0.284 55.838 56.100 0.035 0.000 1.056 154 R CB 0.147 30.463 30.300 0.028 0.000 1.046 154 R HN 0.125 nan 8.270 nan 0.000 0.513 155 L N 2.205 123.428 121.223 -0.001 0.000 2.467 155 L HA 0.047 4.387 4.340 0.000 0.000 0.270 155 L C 0.954 177.894 176.870 0.116 0.000 1.205 155 L CA 0.147 54.984 54.840 -0.004 0.000 0.828 155 L CB 0.252 42.200 42.059 -0.185 0.000 1.101 155 L HN 0.085 nan 8.230 nan 0.000 0.479 156 E N 3.296 123.552 120.200 0.094 0.000 2.384 156 E HA 0.090 4.440 4.350 0.000 0.000 0.266 156 E C -0.583 176.144 176.600 0.212 0.000 1.012 156 E CA -0.297 56.172 56.400 0.115 0.000 0.901 156 E CB 0.537 30.274 29.700 0.062 0.000 0.967 156 E HN 0.418 nan 8.360 nan 0.000 0.435 157 R N 3.857 124.463 120.500 0.177 0.000 2.598 157 R HA 0.432 4.772 4.340 0.000 0.000 0.279 157 R C -1.882 174.463 176.300 0.074 0.000 0.984 157 R CA -1.638 54.558 56.100 0.159 0.000 0.999 157 R CB 0.896 31.256 30.300 0.099 0.000 1.114 157 R HN 0.541 nan 8.270 nan 0.000 0.493 158 P HA 0.282 nan 4.420 nan 0.000 0.279 158 P C -1.242 176.201 177.300 0.238 0.000 1.252 158 P CA -0.348 62.750 63.100 -0.004 0.000 0.811 158 P CB 0.697 32.291 31.700 -0.176 0.000 1.035 159 F N -0.239 119.883 119.950 0.285 0.000 2.620 159 F HA 0.733 5.261 4.527 0.000 0.000 0.320 159 F C -1.595 174.295 175.800 0.151 0.000 1.069 159 F CA -1.699 56.424 58.000 0.205 0.000 0.953 159 F CB 1.142 40.206 39.000 0.108 0.000 1.322 159 F HN 0.144 nan 8.300 nan 0.000 0.479 160 L N 2.754 124.092 121.223 0.191 0.000 2.491 160 L HA 0.780 5.120 4.340 0.000 0.000 0.267 160 L C -1.850 175.054 176.870 0.057 0.000 0.971 160 L CA -0.523 54.293 54.840 -0.039 0.000 0.857 160 L CB 1.604 43.291 42.059 -0.621 0.000 1.226 160 L HN 0.634 nan 8.230 nan 0.000 0.408 161 V N 3.862 123.863 119.914 0.146 0.000 2.656 161 V HA 0.554 4.675 4.120 0.000 0.000 0.307 161 V C -0.593 175.456 176.094 -0.076 0.000 1.051 161 V CA -0.737 61.600 62.300 0.060 0.000 0.893 161 V CB 2.112 34.000 31.823 0.108 0.000 0.999 161 V HN 0.764 nan 8.190 nan 0.000 0.426 162 N N 2.917 121.553 118.700 -0.106 0.000 2.437 162 N HA 0.546 5.287 4.740 0.000 0.000 0.259 162 N C -1.119 174.264 175.510 -0.212 0.000 0.983 162 N CA -0.164 52.788 53.050 -0.164 0.000 0.937 162 N CB 1.587 39.996 38.487 -0.129 0.000 1.122 162 N HN 0.431 nan 8.380 nan 0.000 0.499 163 V N 3.575 123.294 119.914 -0.324 0.000 2.417 163 V HA 0.469 4.590 4.120 0.000 0.000 0.291 163 V C -0.475 175.514 176.094 -0.175 0.000 1.024 163 V CA -0.856 61.248 62.300 -0.326 0.000 0.861 163 V CB 1.325 32.769 31.823 -0.631 0.000 0.985 163 V HN 0.671 nan 8.190 nan 0.000 0.436 164 N N 3.979 122.610 118.700 -0.115 0.000 2.354 164 N HA 0.737 5.477 4.740 0.000 0.000 0.287 164 N C -1.411 174.072 175.510 -0.045 0.000 1.016 164 N CA -0.465 52.552 53.050 -0.054 0.000 0.871 164 N CB 1.924 40.375 38.487 -0.060 0.000 1.299 164 N HN 0.491 nan 8.380 nan 0.000 0.482 165 L N 3.442 124.663 121.223 -0.004 0.000 2.313 165 L HA 0.621 4.961 4.340 0.000 0.000 0.283 165 L C -2.063 174.750 176.870 -0.095 0.000 1.013 165 L CA -1.723 53.093 54.840 -0.040 0.000 0.816 165 L CB 1.338 43.424 42.059 0.044 0.000 1.236 165 L HN 0.398 nan 8.230 nan 0.000 0.419 166 P HA 0.153 nan 4.420 nan 0.000 0.274 166 P C 0.869 178.056 177.300 -0.188 0.000 1.256 166 P CA -0.434 62.555 63.100 -0.185 0.000 0.795 166 P CB 1.096 32.647 31.700 -0.248 0.000 1.038 167 L N -0.270 120.854 121.223 -0.164 0.000 2.079 167 L HA -0.102 4.238 4.340 0.000 0.000 0.210 167 L C 1.384 178.159 176.870 -0.159 0.000 1.081 167 L CA 1.721 56.469 54.840 -0.153 0.000 0.752 167 L CB -0.418 41.563 42.059 -0.130 0.000 0.896 167 L HN 0.353 nan 8.230 nan 0.000 0.433 168 R N -0.327 120.059 120.500 -0.191 0.000 2.607 168 R HA 0.297 4.637 4.340 0.000 0.000 0.278 168 R C -2.471 173.638 176.300 -0.319 0.000 1.637 168 R CA -1.584 54.407 56.100 -0.182 0.000 1.325 168 R CB 1.120 31.354 30.300 -0.109 0.000 1.211 168 R HN -0.056 nan 8.270 nan 0.000 0.565 169 P HA 0.079 nan 4.420 nan 0.000 0.274 169 P C -0.134 176.710 177.300 -0.761 0.000 1.231 169 P CA -0.375 62.173 63.100 -0.921 0.000 0.790 169 P CB 0.887 31.598 31.700 -1.650 0.000 0.951 170 K N 0.424 120.503 120.400 -0.534 0.000 2.440 170 K HA 0.511 4.831 4.320 0.000 0.000 0.207 170 K C 0.520 177.215 176.600 0.158 0.000 1.112 170 K CA -0.331 55.885 56.287 -0.117 0.000 1.036 170 K CB 0.530 32.923 32.500 -0.178 0.000 0.935 170 K HN 0.521 nan 8.250 nan 0.000 0.564 171 G N 0.691 109.539 108.800 0.080 0.000 2.428 171 G HA2 0.403 4.363 3.960 0.000 0.000 0.304 171 G HA3 0.403 4.363 3.960 0.000 0.000 0.304 171 G C -2.332 172.820 174.900 0.420 0.000 1.303 171 G CA -0.885 44.513 45.100 0.497 0.000 0.825 171 G HN 0.102 nan 8.290 nan 0.000 0.484 172 F N 0.046 120.110 119.950 0.190 0.000 2.556 172 F HA 0.857 5.384 4.527 0.000 0.000 0.314 172 F C -1.283 174.435 175.800 -0.137 0.000 1.106 172 F CA -0.964 57.049 58.000 0.021 0.000 0.911 172 F CB 1.808 40.823 39.000 0.025 0.000 1.190 172 F HN 0.416 nan 8.300 nan 0.000 0.448 173 L N 5.069 125.720 121.223 -0.953 0.000 2.431 173 L HA 0.331 4.671 4.340 0.000 0.000 0.266 173 L C -1.439 174.891 176.870 -0.900 0.000 0.978 173 L CA -0.671 53.744 54.840 -0.708 0.000 0.822 173 L CB 2.125 43.948 42.059 -0.393 0.000 1.310 173 L HN 0.703 nan 8.230 nan 0.000 0.409 174 W N 2.242 123.294 121.300 -0.414 0.000 2.238 174 W HA 0.438 5.099 4.660 0.000 0.000 0.321 174 W C 0.599 177.004 176.519 -0.190 0.000 1.293 174 W CA 0.154 57.343 57.345 -0.259 0.000 1.204 174 W CB 1.572 30.985 29.460 -0.080 0.000 1.167 174 W HN 0.433 nan 8.180 nan 0.000 0.553 175 T N 0.567 115.173 114.554 0.086 0.000 2.865 175 T HA 0.723 5.073 4.350 0.000 0.000 0.294 175 T C -0.597 174.131 174.700 0.047 0.000 1.119 175 T CA -1.426 60.697 62.100 0.038 0.000 1.007 175 T CB 1.876 70.740 68.868 -0.007 0.000 1.225 175 T HN 0.548 nan 8.240 nan 0.000 0.515 176 R N 0.536 121.049 120.500 0.022 0.000 2.720 176 R HA 0.564 4.904 4.340 0.000 0.000 0.272 176 R C -0.203 176.105 176.300 0.014 0.000 0.991 176 R CA -1.020 55.086 56.100 0.011 0.000 1.010 176 R CB 1.233 31.532 30.300 -0.002 0.000 1.141 176 R HN 0.804 nan 8.270 nan 0.000 0.494 177 Q N 1.601 121.406 119.800 0.007 0.000 2.330 177 Q HA 0.023 4.363 4.340 0.000 0.000 0.279 177 Q C -0.602 175.427 176.000 0.049 0.000 1.024 177 Q CA 0.059 55.874 55.803 0.019 0.000 0.900 177 Q CB 0.993 29.734 28.738 0.006 0.000 1.221 177 Q HN 0.648 nan 8.270 nan 0.000 0.396 178 S N 2.685 118.428 115.700 0.073 0.000 2.528 178 S HA 0.294 4.765 4.470 0.000 0.000 0.277 178 S C -0.753 173.925 174.600 0.131 0.000 1.297 178 S CA -0.621 57.637 58.200 0.098 0.000 1.052 178 S CB 0.482 63.754 63.200 0.120 0.000 0.917 178 S HN 0.469 nan 8.310 nan 0.000 0.492 179 V N 7.234 127.219 119.914 0.120 0.000 2.380 179 V HA 0.430 4.550 4.120 0.000 0.000 0.272 179 V C 0.017 176.188 176.094 0.129 0.000 1.011 179 V CA -0.637 61.751 62.300 0.145 0.000 0.826 179 V CB 0.768 32.660 31.823 0.115 0.000 1.040 179 V HN 0.834 nan 8.190 nan 0.000 0.441 180 R N 2.070 122.674 120.500 0.173 0.000 2.720 180 R HA 0.873 5.213 4.340 0.000 0.000 0.272 180 R C 0.052 176.449 176.300 0.161 0.000 0.991 180 R CA -0.507 55.658 56.100 0.108 0.000 1.010 180 R CB 2.183 32.496 30.300 0.021 0.000 1.141 180 R HN 0.691 nan 8.270 nan 0.000 0.494 181 A N 1.517 124.381 122.820 0.074 0.000 2.302 181 A HA 0.489 4.809 4.320 0.000 0.000 0.285 181 A C -1.218 176.412 177.584 0.077 0.000 1.105 181 A CA -0.143 51.960 52.037 0.109 0.000 0.816 181 A CB 0.384 19.410 19.000 0.042 0.000 1.067 181 A HN 0.566 nan 8.150 nan 0.000 0.489 182 Y N -0.475 119.799 120.300 -0.044 0.000 2.549 182 Y HA 0.491 5.042 4.550 0.000 0.000 0.339 182 Y C 0.370 176.248 175.900 -0.035 0.000 1.053 182 Y CA -0.698 57.374 58.100 -0.047 0.000 1.105 182 Y CB 1.727 40.136 38.460 -0.085 0.000 1.258 182 Y HN 0.744 nan 8.280 nan 0.000 0.478 183 E N 0.843 121.091 120.200 0.081 0.000 2.151 183 E HA 0.469 4.819 4.350 0.000 0.000 0.275 183 E C -0.284 176.364 176.600 0.081 0.000 0.936 183 E CA -0.692 55.738 56.400 0.051 0.000 0.777 183 E CB 0.980 30.689 29.700 0.014 0.000 1.108 183 E HN 0.903 nan 8.360 nan 0.000 0.401 184 G N 2.113 110.948 108.800 0.057 0.000 2.442 184 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 184 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 184 G C -0.673 174.273 174.900 0.077 0.000 1.263 184 G CA -0.282 44.850 45.100 0.054 0.000 0.846 184 G HN 0.352 nan 8.290 nan 0.000 0.555 185 V N 2.311 122.295 119.914 0.116 0.000 2.567 185 V HA 0.371 4.491 4.120 0.000 0.000 0.298 185 V C -0.495 175.735 176.094 0.226 0.000 1.047 185 V CA -0.651 61.733 62.300 0.140 0.000 0.880 185 V CB 1.788 33.687 31.823 0.126 0.000 1.009 185 V HN 0.578 nan 8.190 nan 0.000 0.429 186 V N 6.075 126.127 119.914 0.229 0.000 2.487 186 V HA 0.543 4.663 4.120 0.000 0.000 0.298 186 V C -0.552 175.699 176.094 0.261 0.000 1.028 186 V CA -0.562 61.934 62.300 0.327 0.000 0.860 186 V CB 2.178 34.194 31.823 0.323 0.000 0.991 186 V HN 0.736 nan 8.190 nan 0.000 0.427 187 I N 7.660 128.405 120.570 0.292 0.000 2.411 187 I HA 0.559 4.729 4.170 0.000 0.000 0.284 187 I C -2.669 173.567 176.117 0.199 0.000 1.012 187 I CA -2.508 58.933 61.300 0.235 0.000 1.119 187 I CB 2.375 40.508 38.000 0.221 0.000 1.261 187 I HN 0.417 nan 8.210 nan 0.000 0.448 188 P HA 0.380 nan 4.420 nan 0.000 0.269 188 P C -0.244 176.823 177.300 -0.389 0.000 1.215 188 P CA 0.032 63.005 63.100 -0.212 0.000 0.780 188 P CB 0.845 32.463 31.700 -0.137 0.000 0.898 189 G N 0.406 108.650 108.800 -0.928 0.000 2.687 189 G HA2 0.590 4.551 3.960 0.000 0.000 0.291 189 G HA3 0.590 4.551 3.960 0.000 0.000 0.291 189 G C -1.793 172.321 174.900 -1.311 0.000 1.420 189 G CA -0.588 43.828 45.100 -1.140 0.000 0.796 189 G HN 0.418 nan 8.290 nan 0.000 0.485 190 E N 0.132 119.858 120.200 -0.791 0.000 2.308 190 E HA 0.329 4.679 4.350 0.000 0.000 0.275 190 E C -1.333 175.342 176.600 0.126 0.000 0.890 190 E CA -0.864 55.351 56.400 -0.308 0.000 0.754 190 E CB 2.431 32.027 29.700 -0.175 0.000 1.207 190 E HN 0.671 nan 8.360 nan 0.000 0.426 191 D N 1.828 122.385 120.400 0.263 0.000 2.377 191 D HA 0.089 4.729 4.640 0.000 0.000 0.245 191 D C -1.472 174.883 176.300 0.092 0.000 1.196 191 D CA -1.654 52.473 54.000 0.210 0.000 0.962 191 D CB 0.276 41.133 40.800 0.096 0.000 1.127 191 D HN 0.093 nan 8.370 nan 0.000 0.471 192 P HA -0.174 nan 4.420 nan 0.000 0.219 192 P C 0.894 178.207 177.300 0.021 0.000 1.144 192 P CA 1.136 64.258 63.100 0.037 0.000 0.806 192 P CB 0.003 31.719 31.700 0.027 0.000 0.771 193 M N -1.976 117.634 119.600 0.017 0.000 2.505 193 M HA 0.262 4.742 4.480 0.000 0.000 0.230 193 M C 1.439 177.740 176.300 0.002 0.000 1.153 193 M CA 0.401 55.705 55.300 0.006 0.000 0.997 193 M CB -1.207 31.394 32.600 0.002 0.000 1.606 193 M HN 0.125 nan 8.290 nan 0.000 0.481 194 G N 1.365 110.167 108.800 0.003 0.000 2.184 194 G HA2 -0.297 3.664 3.960 0.000 0.000 0.264 194 G HA3 -0.297 3.664 3.960 0.000 0.000 0.264 194 G C 0.373 175.256 174.900 -0.029 0.000 0.975 194 G CA 0.091 45.181 45.100 -0.016 0.000 0.642 194 G HN 0.448 nan 8.290 nan 0.000 0.536 195 R N 1.782 122.276 120.500 -0.010 0.000 2.442 195 R HA 0.377 4.717 4.340 0.000 0.000 0.291 195 R C -1.914 174.363 176.300 -0.040 0.000 1.069 195 R CA -0.932 55.158 56.100 -0.016 0.000 1.022 195 R CB 0.648 30.951 30.300 0.005 0.000 0.976 195 R HN 0.246 nan 8.270 nan 0.000 0.443 196 P HA 0.114 nan 4.420 nan 0.000 0.274 196 P C -1.065 176.088 177.300 -0.245 0.000 1.231 196 P CA 0.003 62.937 63.100 -0.276 0.000 0.790 196 P CB 0.670 32.209 31.700 -0.268 0.000 0.951 197 F N -0.614 118.999 119.950 -0.562 0.000 2.831 197 F HA 0.676 5.203 4.527 -0.001 0.000 0.318 197 F C -2.091 173.160 175.800 -0.915 0.000 1.174 197 F CA -1.461 56.183 58.000 -0.594 0.000 0.918 197 F CB 0.727 39.447 39.000 -0.467 0.000 1.364 197 F HN 0.158 nan 8.300 nan 0.000 0.475 198 Y N -0.153 120.128 120.300 -0.033 0.000 2.477 198 Y HA 0.527 5.078 4.550 0.001 0.000 0.347 198 Y C -1.498 174.183 175.900 -0.366 0.000 0.981 198 Y CA -1.189 56.776 58.100 -0.226 0.000 1.033 198 Y CB 1.917 40.230 38.460 -0.245 0.000 1.245 198 Y HN 0.678 nan 8.280 nan 0.000 0.455 199 W N 2.968 124.260 121.300 -0.015 0.000 2.469 199 W HA 0.642 5.302 4.660 -0.001 0.000 0.320 199 W C -1.210 175.235 176.519 -0.124 0.000 1.086 199 W CA -0.626 56.670 57.345 -0.082 0.000 1.211 199 W CB 1.045 30.552 29.460 0.079 0.000 1.298 199 W HN 0.315 nan 8.180 nan 0.000 0.525 200 F N 2.293 122.477 119.950 0.389 0.000 2.436 200 F HA 0.599 5.126 4.527 0.001 0.000 0.340 200 F C 0.588 176.503 175.800 0.192 0.000 1.113 200 F CA -1.173 56.964 58.000 0.228 0.000 1.022 200 F CB 1.691 40.780 39.000 0.148 0.000 1.128 200 F HN 0.427 nan 8.300 nan 0.000 0.466 201 A N 4.328 127.350 122.820 0.336 0.000 3.410 201 A HA 0.393 4.713 4.320 0.000 0.000 0.276 201 A C -2.782 174.910 177.584 0.179 0.000 0.995 201 A CA -1.271 50.892 52.037 0.211 0.000 0.934 201 A CB -0.376 18.707 19.000 0.138 0.000 1.191 201 A HN 0.362 nan 8.150 nan 0.000 0.511 202 P HA 0.357 nan 4.420 nan 0.000 0.271 202 P C -0.624 176.833 177.300 0.263 0.000 1.218 202 P CA 0.162 63.380 63.100 0.196 0.000 0.780 202 P CB 0.799 32.586 31.700 0.146 0.000 0.901 203 R N 1.969 122.592 120.500 0.205 0.000 2.725 203 R HA 0.633 4.973 4.340 0.000 0.000 0.277 203 R C -2.862 173.225 176.300 -0.355 0.000 0.987 203 R CA -2.519 53.600 56.100 0.031 0.000 0.901 203 R CB 1.286 31.587 30.300 0.002 0.000 1.207 203 R HN 0.219 nan 8.270 nan 0.000 0.463 204 P HA 0.010 nan 4.420 nan 0.000 0.269 204 P C 0.377 177.441 177.300 -0.393 0.000 1.215 204 P CA -0.282 62.236 63.100 -0.970 0.000 0.780 204 P CB 1.039 32.326 31.700 -0.689 0.000 0.898 205 L N 0.858 121.910 121.223 -0.286 0.000 2.179 205 L HA -0.020 4.320 4.340 0.000 0.000 0.208 205 L C 1.481 178.294 176.870 -0.094 0.000 1.096 205 L CA 1.421 56.179 54.840 -0.137 0.000 0.779 205 L CB -0.522 41.485 42.059 -0.086 0.000 0.922 205 L HN 0.534 nan 8.230 nan 0.000 0.443 206 K N -0.644 119.700 120.400 -0.093 0.000 2.372 206 K HA 0.466 4.787 4.320 0.000 0.000 0.251 206 K C -0.880 175.697 176.600 -0.037 0.000 1.055 206 K CA -0.904 55.354 56.287 -0.049 0.000 0.879 206 K CB 1.320 33.803 32.500 -0.030 0.000 1.384 206 K HN -0.199 nan 8.250 nan 0.000 0.465 207 E N 0.327 120.526 120.200 -0.003 0.000 2.349 207 E HA 0.296 4.646 4.350 0.000 0.000 0.262 207 E C -0.382 176.252 176.600 0.056 0.000 1.088 207 E CA -0.785 55.633 56.400 0.030 0.000 0.899 207 E CB 1.109 30.841 29.700 0.054 0.000 1.044 207 E HN 0.613 nan 8.360 nan 0.000 0.420 208 A N 2.664 125.543 122.820 0.099 0.000 2.540 208 A HA -0.043 4.277 4.320 0.000 0.000 0.239 208 A C 0.120 177.783 177.584 0.131 0.000 1.061 208 A CA 0.144 52.261 52.037 0.132 0.000 0.758 208 A CB 0.026 19.141 19.000 0.191 0.000 0.991 208 A HN 0.545 nan 8.150 nan 0.000 0.502 209 E N 1.296 121.519 120.200 0.039 0.000 2.366 209 E HA 0.117 4.467 4.350 0.000 0.000 0.266 209 E C 0.065 176.490 176.600 -0.292 0.000 1.051 209 E CA -0.357 55.987 56.400 -0.093 0.000 0.884 209 E CB 0.798 30.443 29.700 -0.090 0.000 1.006 209 E HN 0.775 nan 8.360 nan 0.000 0.417 210 E N 0.527 120.320 120.200 -0.678 0.000 2.415 210 E HA 0.068 4.418 4.350 0.000 0.000 0.263 210 E C 0.614 176.735 176.600 -0.797 0.000 0.995 210 E CA 0.796 56.288 56.400 -1.513 0.000 0.915 210 E CB 0.176 29.071 29.700 -1.341 0.000 0.951 210 E HN 0.718 nan 8.360 nan 0.000 0.449 211 G N 3.091 111.504 108.800 -0.644 0.000 2.213 211 G HA2 -0.280 3.680 3.960 0.000 0.000 0.226 211 G HA3 -0.280 3.680 3.960 0.000 0.000 0.226 211 G C 0.363 175.244 174.900 -0.031 0.000 0.992 211 G CA 0.256 45.222 45.100 -0.224 0.000 0.632 211 G HN 0.842 nan 8.290 nan 0.000 0.511 212 T N -0.574 113.997 114.554 0.028 0.000 2.847 212 T HA 0.504 4.854 4.350 0.000 0.000 0.279 212 T C 1.443 176.231 174.700 0.147 0.000 0.984 212 T CA 0.673 62.822 62.100 0.083 0.000 0.988 212 T CB 1.494 70.413 68.868 0.086 0.000 1.040 212 T HN 0.254 nan 8.240 nan 0.000 0.528 213 D N 0.573 121.023 120.400 0.083 0.000 2.117 213 D HA -0.193 4.447 4.640 0.000 0.000 0.197 213 D C 1.965 178.310 176.300 0.076 0.000 0.987 213 D CA 1.095 55.126 54.000 0.053 0.000 0.829 213 D CB -0.395 40.407 40.800 0.003 0.000 0.961 213 D HN 0.642 nan 8.370 nan 0.000 0.460 214 R N -1.008 119.552 120.500 0.100 0.000 2.092 214 R HA -0.092 4.248 4.340 0.000 0.000 0.231 214 R C 2.182 178.555 176.300 0.121 0.000 1.119 214 R CA 1.231 57.386 56.100 0.092 0.000 0.970 214 R CB -0.495 29.869 30.300 0.106 0.000 0.864 214 R HN 0.349 nan 8.270 nan 0.000 0.440 215 W N 0.765 122.069 121.300 0.006 0.000 2.379 215 W HA -0.127 4.533 4.660 0.000 0.000 0.307 215 W C 2.026 178.568 176.519 0.038 0.000 1.200 215 W CA 1.966 59.321 57.345 0.017 0.000 1.297 215 W CB -0.415 29.057 29.460 0.020 0.000 1.140 215 W HN 0.169 nan 8.180 nan 0.000 0.507 216 A N 0.461 123.455 122.820 0.290 0.000 1.859 216 A HA -0.282 4.039 4.320 0.000 0.000 0.217 216 A C 2.147 179.702 177.584 -0.047 0.000 1.198 216 A CA 3.342 55.481 52.037 0.170 0.000 0.629 216 A CB -1.758 17.348 19.000 0.177 0.000 0.830 216 A HN 0.672 nan 8.150 nan 0.000 0.446 217 V N -2.377 117.493 119.914 -0.073 0.000 2.490 217 V HA -0.034 4.086 4.120 0.000 0.000 0.250 217 V C 2.464 178.422 176.094 -0.227 0.000 1.061 217 V CA 2.027 64.240 62.300 -0.145 0.000 1.064 217 V CB -1.388 30.373 31.823 -0.104 0.000 0.670 217 V HN 0.603 nan 8.190 nan 0.000 0.461 218 A N -0.620 122.059 122.820 -0.235 0.000 2.067 218 A HA -0.145 4.175 4.320 0.000 0.000 0.219 218 A C 2.064 179.404 177.584 -0.407 0.000 1.158 218 A CA 1.778 53.651 52.037 -0.274 0.000 0.661 218 A CB -0.528 18.333 19.000 -0.232 0.000 0.801 218 A HN 0.589 nan 8.150 nan 0.000 0.452 219 Q N -1.713 117.747 119.800 -0.567 0.000 2.425 219 Q HA 0.270 4.611 4.340 0.000 0.000 0.204 219 Q C 1.176 176.667 176.000 -0.848 0.000 0.933 219 Q CA 0.864 56.236 55.803 -0.719 0.000 0.939 219 Q CB 0.194 28.411 28.738 -0.869 0.000 1.044 219 Q HN 0.934 nan 8.270 nan 0.000 0.513 220 G N -1.029 107.372 108.800 -0.665 0.000 2.144 220 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 220 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 220 G C -0.335 174.141 174.900 -0.708 0.000 0.988 220 G CA -0.231 44.480 45.100 -0.648 0.000 0.659 220 G HN 0.190 nan 8.290 nan 0.000 0.522 221 F N 0.281 120.062 119.950 -0.282 0.000 2.422 221 F HA 0.647 5.175 4.527 0.001 0.000 0.333 221 F C 0.967 176.599 175.800 -0.279 0.000 1.095 221 F CA -1.249 56.590 58.000 -0.269 0.000 1.038 221 F CB 1.612 40.491 39.000 -0.200 0.000 1.156 221 F HN -0.042 nan 8.300 nan 0.000 0.483 222 V N 2.018 121.885 119.914 -0.079 0.000 2.655 222 V HA 0.125 4.245 4.120 0.000 0.000 0.300 222 V C 0.254 176.201 176.094 -0.246 0.000 1.044 222 V CA 0.034 62.268 62.300 -0.110 0.000 1.095 222 V CB 1.098 32.969 31.823 0.080 0.000 0.952 222 V HN 0.795 nan 8.190 nan 0.000 0.485 223 S N 4.273 119.832 115.700 -0.235 0.000 2.451 223 S HA 0.786 5.257 4.470 0.000 0.000 0.301 223 S C -0.357 174.026 174.600 -0.362 0.000 1.116 223 S CA -0.152 57.866 58.200 -0.303 0.000 1.093 223 S CB 1.240 64.353 63.200 -0.145 0.000 1.017 223 S HN 1.149 nan 8.310 nan 0.000 0.482 224 A N 4.094 126.610 122.820 -0.506 0.000 2.332 224 A HA 0.676 4.996 4.320 0.000 0.000 0.300 224 A C -0.374 177.158 177.584 -0.086 0.000 1.153 224 A CA -0.654 51.142 52.037 -0.402 0.000 0.764 224 A CB 1.180 19.704 19.000 -0.794 0.000 1.174 224 A HN 0.714 nan 8.150 nan 0.000 0.467 225 T N 5.603 120.153 114.554 -0.007 0.000 2.786 225 T HA 0.591 4.941 4.350 0.000 0.000 0.283 225 T C -2.833 171.920 174.700 0.088 0.000 0.992 225 T CA -1.166 60.976 62.100 0.070 0.000 0.954 225 T CB 1.497 70.357 68.868 -0.013 0.000 0.934 225 T HN 0.527 nan 8.240 nan 0.000 0.440 226 P HA 0.357 nan 4.420 nan 0.000 0.280 226 P C -0.820 176.451 177.300 -0.049 0.000 1.244 226 P CA -0.478 62.649 63.100 0.045 0.000 0.784 226 P CB 0.969 32.662 31.700 -0.012 0.000 0.913 227 L N 3.738 124.895 121.223 -0.110 0.000 2.334 227 L HA 0.574 4.914 4.340 0.000 0.000 0.272 227 L C 1.021 177.761 176.870 -0.217 0.000 1.020 227 L CA -1.088 53.649 54.840 -0.171 0.000 0.812 227 L CB 1.469 43.403 42.059 -0.210 0.000 1.264 227 L HN 0.388 nan 8.230 nan 0.000 0.439 228 R N 1.434 121.817 120.500 -0.195 0.000 2.668 228 R HA 0.541 4.882 4.340 0.000 0.000 0.279 228 R C 0.101 176.287 176.300 -0.189 0.000 0.976 228 R CA -0.838 55.158 56.100 -0.173 0.000 0.978 228 R CB 1.253 31.486 30.300 -0.112 0.000 1.133 228 R HN 0.520 nan 8.270 nan 0.000 0.484 229 L N -0.463 120.678 121.223 -0.138 0.000 2.416 229 L HA 0.137 4.478 4.340 0.000 0.000 0.216 229 L C 0.242 177.066 176.870 -0.077 0.000 1.098 229 L CA 0.294 55.070 54.840 -0.107 0.000 0.840 229 L CB 0.088 42.132 42.059 -0.025 0.000 0.981 229 L HN 0.754 nan 8.230 nan 0.000 0.462 230 D N 1.023 121.389 120.400 -0.055 0.000 2.352 230 D HA 0.090 4.730 4.640 0.000 0.000 0.245 230 D C 0.885 177.167 176.300 -0.031 0.000 1.224 230 D CA 0.166 54.148 54.000 -0.029 0.000 0.879 230 D CB 1.139 41.930 40.800 -0.014 0.000 1.057 230 D HN 0.084 nan 8.370 nan 0.000 0.491 231 L N 2.578 123.796 121.223 -0.010 0.000 2.599 231 L HA 0.035 4.375 4.340 0.000 0.000 0.230 231 L C 0.937 177.841 176.870 0.057 0.000 1.141 231 L CA 0.235 55.095 54.840 0.032 0.000 0.877 231 L CB -0.260 41.855 42.059 0.093 0.000 1.009 231 L HN 0.234 nan 8.230 nan 0.000 0.447 232 T N 0.466 115.039 114.554 0.033 0.000 2.902 232 T HA -0.047 4.303 4.350 0.000 0.000 0.301 232 T C 0.220 174.937 174.700 0.029 0.000 1.012 232 T CA 0.011 62.130 62.100 0.031 0.000 1.151 232 T CB 0.799 69.678 68.868 0.019 0.000 0.946 232 T HN 0.028 nan 8.240 nan 0.000 0.542 233 D N 3.145 123.564 120.400 0.032 0.000 2.479 233 D HA 0.036 4.676 4.640 0.000 0.000 0.218 233 D C 1.442 177.752 176.300 0.017 0.000 1.131 233 D CA -0.706 53.310 54.000 0.028 0.000 0.916 233 D CB 0.524 41.343 40.800 0.032 0.000 1.022 233 D HN 0.595 nan 8.370 nan 0.000 0.515 234 E N 2.107 122.315 120.200 0.012 0.000 2.333 234 E HA -0.205 4.146 4.350 0.000 0.000 0.198 234 E C 1.035 177.639 176.600 0.006 0.000 1.007 234 E CA 1.144 57.549 56.400 0.008 0.000 0.845 234 E CB -0.775 28.928 29.700 0.004 0.000 0.766 234 E HN 0.448 nan 8.360 nan 0.000 0.507 235 T N -1.384 113.174 114.554 0.007 0.000 3.113 235 T HA 0.063 4.413 4.350 0.000 0.000 0.263 235 T C 1.410 176.113 174.700 0.005 0.000 1.143 235 T CA 0.192 62.295 62.100 0.005 0.000 1.090 235 T CB -0.173 68.698 68.868 0.005 0.000 0.922 235 T HN 0.165 nan 8.240 nan 0.000 0.521 236 R N -0.004 120.501 120.500 0.007 0.000 2.659 236 R HA 0.431 4.771 4.340 0.000 0.000 0.418 236 R C 0.976 177.279 176.300 0.006 0.000 1.076 236 R CA -0.171 55.933 56.100 0.006 0.000 1.093 236 R CB 0.149 30.454 30.300 0.008 0.000 1.400 236 R HN 0.326 nan 8.270 nan 0.000 0.583 237 L N 0.297 121.523 121.223 0.006 0.000 2.313 237 L HA -0.041 4.299 4.340 0.000 0.000 0.214 237 L C 0.615 177.487 176.870 0.004 0.000 1.119 237 L CA 1.434 56.277 54.840 0.005 0.000 0.809 237 L CB 0.153 42.215 42.059 0.005 0.000 0.933 237 L HN 0.164 nan 8.230 nan 0.000 0.449 238 Q N 0.427 120.228 119.800 0.003 0.000 2.928 238 Q HA 0.249 4.589 4.340 0.000 0.000 0.353 238 Q C -2.092 173.909 176.000 0.001 0.000 0.870 238 Q CA -1.314 54.490 55.803 0.002 0.000 0.963 238 Q CB 0.815 29.553 28.738 0.001 0.000 1.419 238 Q HN 0.139 nan 8.270 nan 0.000 0.396 239 P HA -0.027 nan 4.420 nan 0.000 0.270 239 P C 0.039 177.339 177.300 0.000 0.000 1.227 239 P CA 0.045 63.145 63.100 0.001 0.000 0.788 239 P CB 1.145 32.846 31.700 0.001 0.000 0.926 240 T N 0.000 114.554 114.554 -0.000 0.000 3.816 240 T HA 0.000 4.350 4.350 0.000 0.000 0.228 240 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 240 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658