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 1sfi_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.016 0.000 1.063 16 I CA 0.000 61.311 61.300 0.019 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 17 V N 4.197 124.129 119.914 0.030 0.000 2.427 17 V HA 0.702 4.822 4.120 0.000 0.000 0.286 17 V C 1.110 177.216 176.094 0.020 0.000 1.034 17 V CA 0.542 62.855 62.300 0.021 0.000 0.893 17 V CB 1.265 33.104 31.823 0.027 0.000 0.982 17 V HN 1.149 nan 8.190 nan 0.000 0.452 18 G N 3.534 112.340 108.800 0.010 0.000 2.143 18 G HA2 -0.149 3.811 3.960 0.000 0.000 0.248 18 G HA3 -0.149 3.811 3.960 0.000 0.000 0.248 18 G C 0.472 175.391 174.900 0.031 0.000 0.991 18 G CA 0.228 45.331 45.100 0.005 0.000 0.689 18 G HN 1.284 nan 8.290 nan 0.000 0.522 19 G N -0.696 108.126 108.800 0.037 0.000 2.736 19 G HA2 0.862 4.822 3.960 0.000 0.000 0.229 19 G HA3 0.862 4.822 3.960 0.000 0.000 0.229 19 G C -0.338 174.644 174.900 0.137 0.000 1.380 19 G CA -0.325 44.816 45.100 0.069 0.000 1.040 19 G HN 1.286 nan 8.290 nan 0.000 0.568 20 Y N -3.138 117.144 120.300 -0.029 0.000 2.581 20 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 20 Y C -0.114 175.761 175.900 -0.042 0.000 1.036 20 Y CA -1.527 56.556 58.100 -0.030 0.000 1.042 20 Y CB 0.460 38.905 38.460 -0.025 0.000 1.289 20 Y HN 0.406 nan 8.280 nan 0.000 0.471 21 T N 1.677 116.268 114.554 0.062 0.000 2.829 21 T HA 0.044 4.395 4.350 0.000 0.000 0.293 21 T C 0.871 175.559 174.700 -0.020 0.000 0.970 21 T CA -0.064 62.020 62.100 -0.025 0.000 1.168 21 T CB 0.129 69.015 68.868 0.030 0.000 0.911 21 T HN 0.921 nan 8.240 nan 0.000 0.535 22 c N 2.757 121.250 118.600 -0.178 0.000 2.432 22 c HA 0.343 4.914 4.570 0.000 0.000 0.277 22 c C 1.697 175.786 174.090 -0.002 0.000 1.249 22 c CA 0.455 56.697 56.329 -0.145 0.000 1.725 22 c CB -1.643 40.729 42.510 -0.230 0.000 2.028 22 c HN 1.256 nan 8.230 nan 0.000 0.477 23 G N -0.693 108.097 108.800 -0.017 0.000 2.770 23 G HA2 0.416 4.376 3.960 0.000 0.000 0.686 23 G HA3 0.416 4.376 3.960 0.000 0.000 0.686 23 G C -0.521 174.372 174.900 -0.011 0.000 1.180 23 G CA -0.496 44.609 45.100 0.007 0.000 0.767 23 G HN 1.003 nan 8.290 nan 0.000 0.646 24 A N 1.322 124.146 122.820 0.007 0.000 2.548 24 A HA 0.545 4.865 4.320 0.000 0.000 0.247 24 A C 1.356 178.942 177.584 0.003 0.000 1.067 24 A CA 1.169 53.214 52.037 0.013 0.000 0.757 24 A CB -0.491 18.525 19.000 0.027 0.000 0.996 24 A HN 2.203 nan 8.150 nan 0.000 0.504 25 N N 0.299 118.997 118.700 -0.003 0.000 2.708 25 N HA -0.237 4.503 4.740 0.000 0.000 0.251 25 N C 0.761 176.250 175.510 -0.036 0.000 1.123 25 N CA 1.285 54.326 53.050 -0.014 0.000 0.739 25 N CB -1.684 36.808 38.487 0.008 0.000 1.113 25 N HN 0.952 nan 8.380 nan 0.000 0.561 26 T N -4.236 110.286 114.554 -0.052 0.000 3.113 26 T HA 0.171 4.522 4.350 0.000 0.000 0.256 26 T C 0.580 175.221 174.700 -0.099 0.000 1.131 26 T CA 0.506 62.578 62.100 -0.048 0.000 1.074 26 T CB 0.410 69.263 68.868 -0.024 0.000 0.944 26 T HN 0.074 nan 8.240 nan 0.000 0.516 27 V N 3.578 123.368 119.914 -0.206 0.000 2.313 27 V HA 0.299 4.419 4.120 0.000 0.000 0.262 27 V C -1.682 174.097 176.094 -0.525 0.000 1.011 27 V CA -1.595 60.431 62.300 -0.456 0.000 0.858 27 V CB 1.339 32.863 31.823 -0.498 0.000 1.104 27 V HN 0.175 nan 8.190 nan 0.000 0.456 28 P HA -0.104 nan 4.420 nan 0.000 0.229 28 P C 0.960 178.228 177.300 -0.054 0.000 1.160 28 P CA 0.974 64.007 63.100 -0.111 0.000 0.777 28 P CB 0.133 31.838 31.700 0.010 0.000 0.814 29 Y N -1.161 119.163 120.300 0.041 0.000 2.482 29 Y HA 0.368 4.918 4.550 0.001 0.000 0.270 29 Y C 1.195 177.132 175.900 0.061 0.000 1.152 29 Y CA -1.030 57.100 58.100 0.051 0.000 1.292 29 Y CB -1.290 37.196 38.460 0.043 0.000 1.070 29 Y HN -0.152 nan 8.280 nan 0.000 0.528 30 Q N 2.781 122.445 119.800 -0.227 0.000 2.313 30 Q HA 0.412 4.752 4.340 0.000 0.000 0.266 30 Q C -0.431 175.653 176.000 0.140 0.000 0.989 30 Q CA -0.384 55.391 55.803 -0.047 0.000 0.890 30 Q CB 1.175 29.774 28.738 -0.231 0.000 1.200 30 Q HN 0.354 nan 8.270 nan 0.000 0.396 31 V N 0.848 120.885 119.914 0.206 0.000 3.046 31 V HA 0.821 4.941 4.120 0.000 0.000 0.316 31 V C -0.596 175.668 176.094 0.283 0.000 1.104 31 V CA -0.791 61.637 62.300 0.213 0.000 1.006 31 V CB 1.976 33.864 31.823 0.109 0.000 1.058 31 V HN 0.734 nan 8.190 nan 0.000 0.440 32 S N 2.346 118.107 115.700 0.102 0.000 2.475 32 S HA 0.722 5.192 4.470 0.000 0.000 0.298 32 S C -0.687 173.791 174.600 -0.202 0.000 1.119 32 S CA -0.741 57.440 58.200 -0.032 0.000 1.085 32 S CB 0.601 63.587 63.200 -0.357 0.000 1.028 32 S HN 0.763 nan 8.310 nan 0.000 0.489 33 L N 5.227 126.196 121.223 -0.424 0.000 2.282 33 L HA 0.542 4.882 4.340 0.000 0.000 0.288 33 L C 0.550 176.976 176.870 -0.740 0.000 1.033 33 L CA -0.675 53.792 54.840 -0.623 0.000 0.807 33 L CB 1.099 42.627 42.059 -0.885 0.000 1.209 33 L HN 0.670 nan 8.230 nan 0.000 0.423 38 G N 0.623 109.287 108.800 -0.226 0.000 2.157 38 G HA2 -0.094 3.866 3.960 0.000 0.000 0.239 38 G HA3 -0.094 3.866 3.960 0.000 0.000 0.239 38 G C -0.182 174.781 174.900 0.104 0.000 0.982 38 G CA 0.785 45.860 45.100 -0.041 0.000 0.650 38 G HN 2.105 nan 8.290 nan 0.000 0.527 39 Y N -3.257 117.018 120.300 -0.041 0.000 2.661 39 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 39 Y C -0.558 175.348 175.900 0.010 0.000 1.186 39 Y CA -1.517 56.564 58.100 -0.032 0.000 1.137 39 Y CB 0.057 38.497 38.460 -0.033 0.000 1.354 39 Y HN 0.460 nan 8.280 nan 0.000 0.469 40 H N 2.674 121.736 119.070 -0.014 0.000 2.722 40 H HA 0.412 4.969 4.556 0.001 0.000 0.328 40 H C -0.062 175.300 175.328 0.057 0.000 1.067 40 H CA 0.324 56.291 56.048 -0.134 0.000 1.447 40 H CB 0.625 30.257 29.762 -0.217 0.000 1.469 40 H HN 0.660 nan 8.280 nan 0.000 0.544 41 F N 0.810 120.336 119.950 -0.706 0.000 2.876 41 F HA 0.440 4.967 4.527 0.000 0.000 0.344 41 F C -0.536 175.035 175.800 -0.383 0.000 1.029 41 F CA -0.697 57.097 58.000 -0.343 0.000 1.154 41 F CB 0.050 38.950 39.000 -0.167 0.000 1.040 41 F HN 0.461 nan 8.300 nan 0.000 0.576 42 c N 0.535 118.409 118.600 -1.209 0.000 3.312 42 c HA 0.772 5.342 4.570 0.000 0.000 0.332 42 c C 0.617 174.434 174.090 -0.456 0.000 1.340 42 c CA -0.525 55.441 56.329 -0.605 0.000 1.265 42 c CB 1.175 43.395 42.510 -0.484 0.000 1.563 42 c HN 0.706 nan 8.230 nan 0.000 0.471 43 G N -0.189 108.574 108.800 -0.061 0.000 2.613 43 G HA2 0.845 4.805 3.960 0.000 0.000 0.303 43 G HA3 0.845 4.805 3.960 0.000 0.000 0.303 43 G C -0.292 174.620 174.900 0.020 0.000 1.312 43 G CA 0.154 45.313 45.100 0.099 0.000 1.036 43 G HN 1.441 nan 8.290 nan 0.000 0.513 44 G N -1.971 106.881 108.800 0.087 0.000 2.550 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.293 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.293 44 G C -1.472 173.511 174.900 0.138 0.000 1.402 44 G CA -0.266 44.882 45.100 0.079 0.000 0.784 44 G HN 0.881 nan 8.290 nan 0.000 0.482 45 S N -0.628 115.160 115.700 0.148 0.000 2.594 45 S HA 0.501 4.971 4.470 0.000 0.000 0.296 45 S C -0.874 173.834 174.600 0.179 0.000 1.124 45 S CA -0.468 57.856 58.200 0.207 0.000 1.011 45 S CB 1.678 64.986 63.200 0.181 0.000 1.016 45 S HN 0.739 nan 8.310 nan 0.000 0.485 46 L N 5.005 126.351 121.223 0.206 0.000 2.361 46 L HA 0.446 4.786 4.340 0.000 0.000 0.278 46 L C 0.558 177.517 176.870 0.147 0.000 1.113 46 L CA 0.294 55.236 54.840 0.169 0.000 0.849 46 L CB 0.138 42.296 42.059 0.165 0.000 1.155 46 L HN 0.812 nan 8.230 nan 0.000 0.452 47 I N 0.959 121.614 120.570 0.142 0.000 4.139 47 I HA 0.448 4.618 4.170 0.000 0.000 0.335 47 I C -0.119 176.063 176.117 0.107 0.000 1.327 47 I CA -0.238 61.124 61.300 0.103 0.000 1.112 47 I CB -0.062 37.990 38.000 0.087 0.000 1.058 47 I HN 0.677 nan 8.210 nan 0.000 0.396 48 N N -0.313 118.475 118.700 0.148 0.000 3.179 48 N HA 0.108 4.848 4.740 0.000 0.000 0.250 48 N C 0.397 175.989 175.510 0.137 0.000 1.507 48 N CA -0.099 53.034 53.050 0.137 0.000 0.883 48 N CB 0.547 39.121 38.487 0.144 0.000 1.435 48 N HN -0.100 nan 8.380 nan 0.000 0.532 49 S N -1.486 114.279 115.700 0.110 0.000 2.474 49 S HA -0.109 4.361 4.470 0.000 0.000 0.235 49 S C 0.653 175.284 174.600 0.051 0.000 0.997 49 S CA 1.058 59.303 58.200 0.075 0.000 0.949 49 S CB -0.491 62.742 63.200 0.055 0.000 0.766 49 S HN 0.626 nan 8.310 nan 0.000 0.517 50 Q N -1.186 118.660 119.800 0.076 0.000 2.189 50 Q HA 0.315 4.655 4.340 0.000 0.000 0.223 50 Q C -1.195 174.651 176.000 -0.257 0.000 0.828 50 Q CA -0.253 55.491 55.803 -0.099 0.000 0.967 50 Q CB 0.626 29.277 28.738 -0.144 0.000 1.139 50 Q HN 0.615 nan 8.270 nan 0.000 0.497 51 W N 0.175 121.485 121.300 0.016 0.000 2.915 51 W HA 0.579 5.239 4.660 -0.000 0.000 0.337 51 W C -0.919 175.618 176.519 0.029 0.000 1.102 51 W CA -0.658 56.696 57.345 0.015 0.000 1.224 51 W CB 1.510 30.971 29.460 0.002 0.000 1.416 51 W HN -0.357 nan 8.180 nan 0.000 0.503 52 V N 3.178 123.259 119.914 0.278 0.000 2.735 52 V HA 0.536 4.656 4.120 0.000 0.000 0.310 52 V C -0.677 175.538 176.094 0.201 0.000 1.061 52 V CA -1.134 61.279 62.300 0.189 0.000 0.913 52 V CB 1.939 33.827 31.823 0.107 0.000 1.005 52 V HN 0.271 nan 8.190 nan 0.000 0.428 53 V N 3.410 123.420 119.914 0.159 0.000 2.427 53 V HA 0.717 4.837 4.120 0.000 0.000 0.286 53 V C 0.214 176.368 176.094 0.100 0.000 1.034 53 V CA 0.246 62.630 62.300 0.140 0.000 0.893 53 V CB 1.573 33.471 31.823 0.125 0.000 0.982 53 V HN 0.978 nan 8.190 nan 0.000 0.452 54 S N 3.055 118.799 115.700 0.073 0.000 2.903 54 S HA 0.891 5.361 4.470 0.000 0.000 0.314 54 S C -0.628 173.957 174.600 -0.025 0.000 1.177 54 S CA 0.074 58.285 58.200 0.018 0.000 0.859 54 S CB 1.746 64.940 63.200 -0.009 0.000 1.265 54 S HN 1.070 nan 8.310 nan 0.000 0.584 55 A N 0.506 123.263 122.820 -0.104 0.000 2.306 55 A HA 0.765 5.085 4.320 0.000 0.000 0.314 55 A C 1.095 178.530 177.584 -0.248 0.000 1.164 55 A CA 0.098 52.028 52.037 -0.178 0.000 0.822 55 A CB 0.589 19.404 19.000 -0.307 0.000 1.130 55 A HN 1.313 nan 8.150 nan 0.000 0.496 56 A N 1.118 123.749 122.820 -0.315 0.000 1.978 56 A HA -0.169 4.151 4.320 0.000 0.000 0.220 56 A C 1.734 179.029 177.584 -0.481 0.000 1.170 56 A CA 1.818 53.548 52.037 -0.511 0.000 0.636 56 A CB -1.006 17.348 19.000 -1.077 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.448 57 H N -2.141 116.740 119.070 -0.316 0.000 2.559 57 H HA -0.009 4.546 4.556 -0.000 0.000 0.273 57 H C 1.334 176.707 175.328 0.074 0.000 1.000 57 H CA 1.197 57.235 56.048 -0.018 0.000 1.195 57 H CB -0.629 29.205 29.762 0.120 0.000 1.368 57 H HN 0.411 nan 8.280 nan 0.000 0.592 58 c N 0.883 119.333 118.600 -0.250 0.000 2.626 58 c HA 0.068 4.638 4.570 0.000 0.000 0.266 58 c C 0.930 175.087 174.090 0.111 0.000 1.317 58 c CA -0.665 55.658 56.329 -0.010 0.000 1.716 58 c CB -2.070 40.392 42.510 -0.080 0.000 1.819 58 c HN 0.565 nan 8.230 nan 0.000 0.578 59 Y N 4.037 124.324 120.300 -0.021 0.000 2.702 59 Y HA 0.303 4.853 4.550 0.000 0.000 0.336 59 Y C 0.495 176.379 175.900 -0.026 0.000 1.235 59 Y CA 0.628 58.726 58.100 -0.004 0.000 1.492 59 Y CB 0.118 38.568 38.460 -0.018 0.000 1.308 59 Y HN 0.486 nan 8.280 nan 0.000 0.589 60 K N 2.182 121.873 120.400 -1.183 0.000 2.642 60 K HA 0.516 4.836 4.320 0.000 0.000 0.290 60 K C -1.398 174.652 176.600 -0.917 0.000 1.006 60 K CA -0.961 54.733 56.287 -0.988 0.000 0.869 60 K CB 0.727 32.877 32.500 -0.583 0.000 1.499 60 K HN 0.464 nan 8.250 nan 0.000 0.403 61 S N -0.398 114.994 115.700 -0.514 0.000 2.614 61 S HA 0.501 4.971 4.470 0.000 0.000 0.265 61 S C 0.777 175.238 174.600 -0.231 0.000 1.303 61 S CA 0.554 58.590 58.200 -0.274 0.000 1.000 61 S CB 0.833 63.955 63.200 -0.130 0.000 0.935 61 S HN 1.209 nan 8.310 nan 0.000 0.551 62 G N 0.883 109.592 108.800 -0.151 0.000 2.198 62 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 62 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 62 G C -0.064 174.759 174.900 -0.128 0.000 1.042 62 G CA -0.219 44.805 45.100 -0.128 0.000 0.791 62 G HN 0.599 nan 8.290 nan 0.000 0.502 63 I N 0.278 120.783 120.570 -0.109 0.000 2.529 63 I HA 0.228 4.399 4.170 0.000 0.000 0.284 63 I C 0.804 176.876 176.117 -0.074 0.000 1.082 63 I CA -0.011 61.257 61.300 -0.052 0.000 1.406 63 I CB 1.343 39.339 38.000 -0.007 0.000 1.405 63 I HN 0.265 nan 8.210 nan 0.000 0.548 64 Q N 5.861 125.601 119.800 -0.100 0.000 2.325 64 Q HA 0.425 4.765 4.340 0.000 0.000 0.262 64 Q C -1.420 174.489 176.000 -0.151 0.000 0.968 64 Q CA -0.686 55.039 55.803 -0.129 0.000 0.877 64 Q CB 1.799 30.430 28.738 -0.178 0.000 1.253 64 Q HN 0.480 nan 8.270 nan 0.000 0.448 65 V N 5.011 124.863 119.914 -0.104 0.000 2.465 65 V HA 0.395 4.516 4.120 0.000 0.000 0.279 65 V C -0.092 175.964 176.094 -0.063 0.000 1.045 65 V CA -0.344 61.902 62.300 -0.090 0.000 0.938 65 V CB 1.313 33.109 31.823 -0.045 0.000 0.986 65 V HN 0.736 nan 8.190 nan 0.000 0.467 66 R N 4.996 125.446 120.500 -0.083 0.000 2.320 66 R HA 0.604 4.944 4.340 0.000 0.000 0.319 66 R C -1.196 175.148 176.300 0.075 0.000 0.969 66 R CA -0.562 55.540 56.100 0.004 0.000 0.857 66 R CB 1.196 31.365 30.300 -0.219 0.000 1.160 66 R HN 0.510 nan 8.270 nan 0.000 0.491 70 E N 0.502 120.803 120.200 0.168 0.000 2.343 70 E HA 0.375 4.725 4.350 0.000 0.000 0.269 70 E C 0.114 176.901 176.600 0.311 0.000 1.047 70 E CA -0.141 56.373 56.400 0.189 0.000 0.874 70 E CB 2.521 32.260 29.700 0.064 0.000 1.033 70 E HN 0.212 nan 8.360 nan 0.000 0.409 71 D N 0.800 121.348 120.400 0.246 0.000 3.137 71 D HA -0.071 4.569 4.640 0.000 0.000 0.236 71 D C -0.052 176.446 176.300 0.329 0.000 1.557 71 D CA -0.103 54.060 54.000 0.272 0.000 1.305 71 D CB 0.231 41.110 40.800 0.131 0.000 1.065 71 D HN 0.238 nan 8.370 nan 0.000 0.290 72 N N 1.286 120.089 118.700 0.171 0.000 2.399 72 N HA 0.055 4.795 4.740 0.000 0.000 0.259 72 N C 1.165 176.689 175.510 0.023 0.000 1.160 72 N CA -0.050 53.075 53.050 0.124 0.000 0.946 72 N CB 0.460 38.991 38.487 0.074 0.000 1.156 72 N HN 0.448 nan 8.380 nan 0.000 0.489 73 I N 0.200 120.698 120.570 -0.120 0.000 3.334 73 I HA 0.033 4.203 4.170 0.000 0.000 0.282 73 I C 0.322 176.351 176.117 -0.146 0.000 1.313 73 I CA 0.540 61.660 61.300 -0.301 0.000 1.396 73 I CB -0.095 37.467 38.000 -0.731 0.000 1.054 73 I HN 0.200 nan 8.210 nan 0.000 0.495 74 N N 0.811 119.475 118.700 -0.060 0.000 2.205 74 N HA 0.265 5.005 4.740 0.000 0.000 0.201 74 N C -0.306 175.209 175.510 0.009 0.000 1.128 74 N CA 0.254 53.291 53.050 -0.021 0.000 0.867 74 N CB 1.889 40.372 38.487 -0.006 0.000 0.996 74 N HN 0.180 nan 8.380 nan 0.000 0.503 75 V N 1.146 121.070 119.914 0.017 0.000 2.709 75 V HA 0.306 4.426 4.120 0.000 0.000 0.308 75 V C -0.070 176.042 176.094 0.030 0.000 1.062 75 V CA -0.852 61.463 62.300 0.025 0.000 0.901 75 V CB 2.929 34.766 31.823 0.024 0.000 1.003 75 V HN -0.280 nan 8.190 nan 0.000 0.425 76 V N 4.421 124.349 119.914 0.023 0.000 2.387 76 V HA 0.203 4.323 4.120 0.000 0.000 0.260 76 V C 0.954 177.042 176.094 -0.009 0.000 1.054 76 V CA 0.307 62.608 62.300 0.001 0.000 0.967 76 V CB 0.593 32.401 31.823 -0.024 0.000 1.036 76 V HN 1.021 nan 8.190 nan 0.000 0.481 77 E N 3.455 123.651 120.200 -0.006 0.000 2.389 77 E HA 0.268 4.618 4.350 0.000 0.000 0.199 77 E C 1.583 178.175 176.600 -0.014 0.000 0.978 77 E CA 0.647 57.046 56.400 -0.002 0.000 0.912 77 E CB 0.745 30.456 29.700 0.017 0.000 0.907 77 E HN 0.980 nan 8.360 nan 0.000 0.494 78 G N 1.238 110.018 108.800 -0.033 0.000 2.205 78 G HA2 -0.155 3.805 3.960 0.000 0.000 0.180 78 G HA3 -0.155 3.805 3.960 0.000 0.000 0.180 78 G C 0.461 175.340 174.900 -0.034 0.000 1.004 78 G CA -0.191 44.886 45.100 -0.038 0.000 0.670 78 G HN 0.123 nan 8.290 nan 0.000 0.496 79 N N 0.395 119.080 118.700 -0.025 0.000 2.170 79 N HA 0.150 4.890 4.740 0.000 0.000 0.222 79 N C -0.198 175.300 175.510 -0.020 0.000 1.218 79 N CA 0.027 53.068 53.050 -0.014 0.000 0.889 79 N CB 0.872 39.365 38.487 0.010 0.000 1.083 79 N HN 0.485 nan 8.380 nan 0.000 0.520 80 E N 1.223 121.388 120.200 -0.059 0.000 2.373 80 E HA 0.150 4.501 4.350 0.000 0.000 0.267 80 E C -0.246 176.269 176.600 -0.141 0.000 1.032 80 E CA 0.468 56.818 56.400 -0.083 0.000 0.889 80 E CB 0.833 30.398 29.700 -0.224 0.000 0.984 80 E HN 0.058 nan 8.360 nan 0.000 0.425 81 Q N 2.082 121.863 119.800 -0.032 0.000 2.309 81 Q HA 0.354 4.694 4.340 0.000 0.000 0.270 81 Q C -1.215 174.892 176.000 0.178 0.000 1.023 81 Q CA -0.635 55.159 55.803 -0.014 0.000 0.758 81 Q CB 1.160 29.909 28.738 0.018 0.000 1.247 81 Q HN 0.382 nan 8.270 nan 0.000 0.455 82 F N 3.551 123.479 119.950 -0.035 0.000 2.385 82 F HA 0.521 5.048 4.527 -0.000 0.000 0.360 82 F C 0.050 175.824 175.800 -0.044 0.000 1.122 82 F CA -1.218 56.755 58.000 -0.045 0.000 1.090 82 F CB 0.521 39.492 39.000 -0.049 0.000 1.150 82 F HN 0.335 nan 8.300 nan 0.000 0.472 83 I N 2.015 122.659 120.570 0.124 0.000 2.499 83 I HA 0.253 4.423 4.170 0.000 0.000 0.288 83 I C 0.002 176.115 176.117 -0.007 0.000 1.048 83 I CA -0.618 60.706 61.300 0.040 0.000 1.062 83 I CB 2.071 40.077 38.000 0.011 0.000 1.238 83 I HN 0.318 nan 8.210 nan 0.000 0.426 84 S N 3.770 119.458 115.700 -0.020 0.000 2.572 84 S HA 0.376 4.846 4.470 0.000 0.000 0.279 84 S C 0.384 174.946 174.600 -0.064 0.000 1.341 84 S CA -0.639 57.535 58.200 -0.045 0.000 1.043 84 S CB 1.034 64.210 63.200 -0.039 0.000 0.887 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 2.097 124.875 122.820 -0.070 0.000 2.440 85 A HA 0.388 4.708 4.320 0.000 0.000 0.251 85 A C 1.229 178.764 177.584 -0.082 0.000 1.089 85 A CA -0.191 51.797 52.037 -0.083 0.000 0.779 85 A CB 0.116 19.079 19.000 -0.061 0.000 1.022 85 A HN 0.915 nan 8.150 nan 0.000 0.492 86 S N 1.521 117.151 115.700 -0.115 0.000 2.483 86 S HA 0.203 4.674 4.470 0.000 0.000 0.221 86 S C 0.478 175.036 174.600 -0.072 0.000 1.030 86 S CA 0.269 58.413 58.200 -0.093 0.000 0.925 86 S CB 0.022 63.154 63.200 -0.114 0.000 0.795 86 S HN 0.660 nan 8.310 nan 0.000 0.511 87 K N 0.921 121.266 120.400 -0.091 0.000 2.513 87 K HA 0.585 4.905 4.320 0.000 0.000 0.251 87 K C -1.624 174.995 176.600 0.031 0.000 0.939 87 K CA -0.307 55.967 56.287 -0.022 0.000 0.793 87 K CB 2.274 34.752 32.500 -0.036 0.000 1.241 87 K HN -0.019 nan 8.250 nan 0.000 0.431 88 S N 2.940 118.719 115.700 0.131 0.000 2.774 88 S HA 0.456 4.926 4.470 0.000 0.000 0.297 88 S C -0.524 174.222 174.600 0.243 0.000 1.143 88 S CA -0.641 57.685 58.200 0.211 0.000 1.090 88 S CB 0.313 63.668 63.200 0.258 0.000 1.019 88 S HN 0.417 nan 8.310 nan 0.000 0.482 89 I N 3.356 124.061 120.570 0.225 0.000 2.359 89 I HA 0.336 4.506 4.170 0.000 0.000 0.284 89 I C -0.261 175.982 176.117 0.210 0.000 1.018 89 I CA -0.770 60.646 61.300 0.193 0.000 1.173 89 I CB 1.330 39.459 38.000 0.215 0.000 1.326 89 I HN 0.226 nan 8.210 nan 0.000 0.462 90 V N 5.522 125.492 119.914 0.093 0.000 2.649 90 V HA 0.075 4.195 4.120 0.000 0.000 0.292 90 V C 0.709 176.901 176.094 0.163 0.000 1.055 90 V CA -0.428 61.913 62.300 0.068 0.000 1.023 90 V CB 1.010 32.781 31.823 -0.088 0.000 0.992 90 V HN 0.599 nan 8.190 nan 0.000 0.480 91 H N 6.461 125.535 119.070 0.006 0.000 3.001 91 H HA 0.036 4.592 4.556 0.000 0.000 0.334 91 H C -1.707 173.627 175.328 0.011 0.000 1.034 91 H CA -0.997 54.974 56.048 -0.128 0.000 1.420 91 H CB 1.626 31.117 29.762 -0.451 0.000 1.405 91 H HN 0.397 nan 8.280 nan 0.000 0.593 92 P HA -0.075 nan 4.420 nan 0.000 0.219 92 P C 0.692 178.070 177.300 0.131 0.000 1.146 92 P CA 1.142 64.252 63.100 0.017 0.000 0.808 92 P CB 0.408 32.090 31.700 -0.030 0.000 0.779 93 S N -2.495 113.407 115.700 0.336 0.000 2.582 93 S HA 0.094 4.565 4.470 0.000 0.000 0.234 93 S C 0.135 174.841 174.600 0.176 0.000 0.961 93 S CA -0.556 57.787 58.200 0.239 0.000 0.953 93 S CB -0.822 62.506 63.200 0.213 0.000 0.800 93 S HN 0.119 nan 8.310 nan 0.000 0.471 94 Y N 4.044 124.395 120.300 0.084 0.000 2.721 94 Y HA 0.161 4.712 4.550 0.000 0.000 0.329 94 Y C 0.161 176.058 175.900 -0.004 0.000 1.211 94 Y CA -0.459 57.644 58.100 0.004 0.000 1.512 94 Y CB 0.108 38.579 38.460 0.017 0.000 1.249 94 Y HN 0.068 nan 8.280 nan 0.000 0.549 95 N N 3.838 122.223 118.700 -0.524 0.000 2.444 95 N HA 0.061 4.801 4.740 0.000 0.000 0.262 95 N C 0.264 175.249 175.510 -0.875 0.000 0.974 95 N CA 0.279 52.993 53.050 -0.559 0.000 0.933 95 N CB 1.325 39.652 38.487 -0.267 0.000 1.137 95 N HN 0.765 nan 8.380 nan 0.000 0.498 96 S N 2.947 118.152 115.700 -0.825 0.000 2.555 96 S HA 0.018 4.488 4.470 0.000 0.000 0.230 96 S C 0.961 175.381 174.600 -0.300 0.000 0.978 96 S CA 0.409 58.261 58.200 -0.580 0.000 0.934 96 S CB 0.104 63.146 63.200 -0.263 0.000 0.766 96 S HN 0.500 nan 8.310 nan 0.000 0.533 97 N N 1.785 120.319 118.700 -0.276 0.000 2.436 97 N HA 0.022 4.762 4.740 0.000 0.000 0.178 97 N C 1.903 177.254 175.510 -0.265 0.000 1.026 97 N CA 1.868 54.785 53.050 -0.221 0.000 0.880 97 N CB -0.585 37.802 38.487 -0.168 0.000 1.061 97 N HN 0.745 nan 8.380 nan 0.000 0.434 98 T N -1.030 113.368 114.554 -0.260 0.000 3.067 98 T HA 0.193 4.543 4.350 0.000 0.000 0.257 98 T C 1.090 175.603 174.700 -0.312 0.000 1.105 98 T CA 0.143 62.081 62.100 -0.271 0.000 1.104 98 T CB -0.010 68.754 68.868 -0.174 0.000 0.925 98 T HN 0.208 nan 8.240 nan 0.000 0.498 99 L N -0.403 120.663 121.223 -0.261 0.000 4.496 99 L HA -0.170 4.171 4.340 0.000 0.000 0.419 99 L C 0.188 177.084 176.870 0.044 0.000 1.139 99 L CA 0.181 54.962 54.840 -0.099 0.000 0.975 99 L CB -2.668 39.248 42.059 -0.239 0.000 2.099 99 L HN 0.363 nan 8.230 nan 0.000 0.818 100 N N 2.071 120.761 118.700 -0.016 0.000 2.513 100 N HA 0.154 4.894 4.740 0.000 0.000 0.268 100 N C 0.758 176.310 175.510 0.070 0.000 1.180 100 N CA 0.662 53.735 53.050 0.038 0.000 0.948 100 N CB 0.310 38.793 38.487 -0.007 0.000 1.083 100 N HN 0.255 nan 8.380 nan 0.000 0.455 101 N N 0.877 119.608 118.700 0.052 0.000 2.783 101 N HA -0.217 4.523 4.740 0.000 0.000 0.247 101 N C -1.303 174.173 175.510 -0.057 0.000 1.089 101 N CA 0.443 53.427 53.050 -0.110 0.000 0.690 101 N CB -1.216 37.087 38.487 -0.308 0.000 0.991 101 N HN 0.655 nan 8.380 nan 0.000 0.552 102 D N 1.360 121.778 120.400 0.030 0.000 2.545 102 D HA 0.394 5.035 4.640 0.000 0.000 0.227 102 D C 0.030 176.234 176.300 -0.159 0.000 1.150 102 D CA 0.113 54.129 54.000 0.027 0.000 1.046 102 D CB -0.241 40.685 40.800 0.210 0.000 1.098 102 D HN 0.504 nan 8.370 nan 0.000 0.502 103 I N 1.966 122.378 120.570 -0.265 0.000 2.752 103 I HA 0.412 4.582 4.170 0.000 0.000 0.295 103 I C -1.789 174.282 176.117 -0.078 0.000 1.219 103 I CA -0.916 60.252 61.300 -0.220 0.000 1.030 103 I CB 1.781 39.520 38.000 -0.435 0.000 1.259 103 I HN 0.114 nan 8.210 nan 0.000 0.423 104 M N 7.148 126.770 119.600 0.037 0.000 2.446 104 M HA 0.547 5.027 4.480 0.000 0.000 0.294 104 M C -2.236 174.199 176.300 0.225 0.000 1.158 104 M CA -0.725 54.663 55.300 0.146 0.000 0.899 104 M CB 1.937 34.585 32.600 0.080 0.000 1.687 104 M HN 0.453 nan 8.290 nan 0.000 0.455 105 L N 5.089 126.489 121.223 0.296 0.000 2.322 105 L HA 0.619 4.960 4.340 0.000 0.000 0.281 105 L C -0.873 176.210 176.870 0.355 0.000 1.014 105 L CA -0.284 54.754 54.840 0.329 0.000 0.815 105 L CB 1.688 43.913 42.059 0.277 0.000 1.247 105 L HN 0.665 nan 8.230 nan 0.000 0.421 106 I N 3.034 123.783 120.570 0.300 0.000 2.406 106 I HA 0.357 4.527 4.170 0.000 0.000 0.290 106 I C 0.001 176.043 176.117 -0.125 0.000 0.999 106 I CA -0.703 60.661 61.300 0.106 0.000 1.124 106 I CB 1.676 39.705 38.000 0.047 0.000 1.289 106 I HN 0.494 nan 8.210 nan 0.000 0.441 107 K N 6.989 127.088 120.400 -0.501 0.000 2.201 107 K HA 0.534 4.854 4.320 0.000 0.000 0.278 107 K C -0.856 175.436 176.600 -0.513 0.000 1.027 107 K CA -0.565 55.083 56.287 -1.064 0.000 0.909 107 K CB 0.957 32.681 32.500 -1.293 0.000 1.062 107 K HN 0.548 nan 8.250 nan 0.000 0.465 108 L N 4.652 125.610 121.223 -0.442 0.000 2.397 108 L HA 0.134 4.474 4.340 0.000 0.000 0.271 108 L C 1.605 178.350 176.870 -0.208 0.000 1.148 108 L CA -0.094 54.603 54.840 -0.237 0.000 0.825 108 L CB 0.936 42.897 42.059 -0.164 0.000 1.117 108 L HN 0.800 nan 8.230 nan 0.000 0.456 109 K N 1.302 121.622 120.400 -0.133 0.000 2.147 109 K HA -0.105 4.215 4.320 0.000 0.000 0.205 109 K C 0.506 177.056 176.600 -0.082 0.000 1.049 109 K CA 1.158 57.385 56.287 -0.100 0.000 0.936 109 K CB 0.258 32.718 32.500 -0.066 0.000 0.722 109 K HN 0.768 nan 8.250 nan 0.000 0.446 110 S N -1.311 114.346 115.700 -0.071 0.000 2.595 110 S HA 0.679 5.149 4.470 0.000 0.000 0.281 110 S C -0.784 173.785 174.600 -0.052 0.000 1.117 110 S CA -0.964 57.205 58.200 -0.052 0.000 0.873 110 S CB 1.885 65.066 63.200 -0.032 0.000 1.108 110 S HN 0.199 nan 8.310 nan 0.000 0.477 111 A N 1.096 123.895 122.820 -0.035 0.000 2.425 111 A HA 0.712 5.032 4.320 0.000 0.000 0.249 111 A C 0.737 178.316 177.584 -0.009 0.000 1.084 111 A CA -0.113 51.911 52.037 -0.022 0.000 0.781 111 A CB -0.479 18.518 19.000 -0.003 0.000 1.019 111 A HN 1.637 nan 8.150 nan 0.000 0.490 112 A N 1.893 124.714 122.820 0.002 0.000 2.386 112 A HA 0.522 4.842 4.320 0.000 0.000 0.248 112 A C 0.620 178.215 177.584 0.017 0.000 1.082 112 A CA -0.095 51.951 52.037 0.014 0.000 0.789 112 A CB 0.022 19.040 19.000 0.029 0.000 1.025 112 A HN 0.896 nan 8.150 nan 0.000 0.490 113 S N 0.969 116.679 115.700 0.015 0.000 2.430 113 S HA 0.441 4.911 4.470 0.000 0.000 0.289 113 S C -0.473 174.140 174.600 0.023 0.000 1.143 113 S CA -0.372 57.837 58.200 0.015 0.000 1.067 113 S CB 0.044 63.248 63.200 0.006 0.000 0.964 113 S HN 0.445 nan 8.310 nan 0.000 0.485 114 L N 4.896 126.136 121.223 0.028 0.000 2.325 114 L HA 0.620 4.960 4.340 0.000 0.000 0.279 114 L C 0.493 177.381 176.870 0.030 0.000 1.054 114 L CA 0.090 54.951 54.840 0.035 0.000 0.804 114 L CB 0.730 42.815 42.059 0.043 0.000 1.200 114 L HN 0.829 nan 8.230 nan 0.000 0.436 115 N N -1.049 117.670 118.700 0.032 0.000 3.575 115 N HA 0.141 4.881 4.740 0.000 0.000 0.343 115 N C 0.388 175.918 175.510 0.032 0.000 1.574 115 N CA 0.043 53.109 53.050 0.027 0.000 0.832 115 N CB -0.089 38.410 38.487 0.020 0.000 2.151 115 N HN 0.204 nan 8.380 nan 0.000 0.552 116 S N -0.730 114.987 115.700 0.027 0.000 2.406 116 S HA 0.025 4.495 4.470 0.000 0.000 0.228 116 S C 1.279 175.898 174.600 0.031 0.000 1.020 116 S CA 0.631 58.849 58.200 0.030 0.000 0.965 116 S CB -0.329 62.886 63.200 0.025 0.000 0.798 116 S HN 0.526 nan 8.310 nan 0.000 0.488 117 R N 0.070 120.585 120.500 0.026 0.000 2.254 117 R HA 0.326 4.666 4.340 0.000 0.000 0.195 117 R C -0.539 175.778 176.300 0.029 0.000 0.957 117 R CA 0.268 56.381 56.100 0.022 0.000 1.024 117 R CB 0.387 30.699 30.300 0.019 0.000 0.952 117 R HN 0.271 nan 8.270 nan 0.000 0.484 118 V N 1.083 121.020 119.914 0.039 0.000 2.409 118 V HA 0.656 4.776 4.120 0.000 0.000 0.290 118 V C -0.688 175.446 176.094 0.066 0.000 1.017 118 V CA -0.722 61.609 62.300 0.052 0.000 0.841 118 V CB 1.402 33.253 31.823 0.048 0.000 1.003 118 V HN 0.212 nan 8.190 nan 0.000 0.426 119 A N 3.534 126.411 122.820 0.095 0.000 2.606 119 A HA 0.914 5.234 4.320 0.000 0.000 0.293 119 A C -0.210 177.467 177.584 0.155 0.000 1.082 119 A CA -0.356 51.747 52.037 0.109 0.000 0.685 119 A CB 1.995 21.061 19.000 0.110 0.000 1.284 119 A HN 0.962 nan 8.150 nan 0.000 0.408 120 S N 0.096 115.870 115.700 0.122 0.000 2.632 120 S HA 0.684 5.155 4.470 0.000 0.000 0.271 120 S C -0.200 174.447 174.600 0.079 0.000 1.260 120 S CA -0.329 57.941 58.200 0.116 0.000 1.010 120 S CB 1.038 64.288 63.200 0.083 0.000 0.965 120 S HN 1.424 nan 8.310 nan 0.000 0.534 121 I N 1.230 121.798 120.570 -0.002 0.000 2.441 121 I HA 0.467 4.637 4.170 0.000 0.000 0.295 121 I C -0.036 176.014 176.117 -0.111 0.000 0.994 121 I CA -0.125 61.065 61.300 -0.184 0.000 1.144 121 I CB 1.787 39.424 38.000 -0.605 0.000 1.314 121 I HN 0.777 nan 8.210 nan 0.000 0.445 122 S N 6.505 122.147 115.700 -0.098 0.000 2.585 122 S HA 0.446 4.917 4.470 0.000 0.000 0.273 122 S C -0.079 174.489 174.600 -0.053 0.000 1.339 122 S CA -0.495 57.672 58.200 -0.055 0.000 1.028 122 S CB 0.387 63.561 63.200 -0.043 0.000 0.906 122 S HN 0.492 nan 8.310 nan 0.000 0.528 123 L N 3.325 124.534 121.223 -0.023 0.000 2.418 123 L HA 0.360 4.700 4.340 0.000 0.000 0.265 123 L C -1.991 174.875 176.870 -0.008 0.000 1.143 123 L CA -2.131 52.707 54.840 -0.005 0.000 0.809 123 L CB 0.190 42.258 42.059 0.015 0.000 1.124 123 L HN 0.380 nan 8.230 nan 0.000 0.456 124 P HA 0.099 nan 4.420 nan 0.000 0.269 124 P C -0.544 176.753 177.300 -0.005 0.000 1.215 124 P CA -0.307 62.788 63.100 -0.009 0.000 0.780 124 P CB 0.508 32.205 31.700 -0.006 0.000 0.898 128 c N 2.085 120.651 118.600 -0.055 0.000 2.656 128 c HA 0.823 5.393 4.570 0.000 0.000 0.391 128 c C 1.567 175.590 174.090 -0.112 0.000 1.300 128 c CA 0.367 56.644 56.329 -0.088 0.000 2.302 128 c CB -0.108 42.350 42.510 -0.086 0.000 2.655 128 c HN 1.131 nan 8.230 nan 0.000 0.656 129 A N 2.294 125.011 122.820 -0.173 0.000 2.257 129 A HA 0.684 5.004 4.320 0.000 0.000 0.289 129 A C 0.252 177.735 177.584 -0.170 0.000 1.095 129 A CA -0.111 51.822 52.037 -0.172 0.000 0.836 129 A CB 0.347 19.218 19.000 -0.216 0.000 1.111 129 A HN 0.864 nan 8.150 nan 0.000 0.497 133 G N 0.780 109.555 108.800 -0.041 0.000 2.213 133 G HA2 -0.091 3.870 3.960 0.000 0.000 0.236 133 G HA3 -0.091 3.870 3.960 0.000 0.000 0.236 133 G C 0.506 175.383 174.900 -0.038 0.000 0.991 133 G CA 0.585 45.664 45.100 -0.036 0.000 0.629 133 G HN 1.640 nan 8.290 nan 0.000 0.517 134 T N 1.234 115.758 114.554 -0.049 0.000 2.901 134 T HA 0.450 4.800 4.350 0.000 0.000 0.301 134 T C 0.362 175.038 174.700 -0.041 0.000 1.012 134 T CA 0.453 62.526 62.100 -0.046 0.000 1.135 134 T CB 1.517 70.347 68.868 -0.064 0.000 0.936 134 T HN 0.468 nan 8.240 nan 0.000 0.539 135 Q N 1.588 121.374 119.800 -0.023 0.000 2.288 135 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 135 Q C -1.060 174.936 176.000 -0.007 0.000 0.932 135 Q CA -0.141 55.658 55.803 -0.008 0.000 0.902 135 Q CB 0.378 29.125 28.738 0.015 0.000 1.203 135 Q HN 0.785 nan 8.270 nan 0.000 0.415 136 c N 2.678 121.275 118.600 -0.004 0.000 2.913 136 c HA 0.681 5.251 4.570 0.000 0.000 0.322 136 c C -1.176 172.927 174.090 0.022 0.000 1.292 136 c CA -0.994 55.334 56.329 -0.003 0.000 1.649 136 c CB 1.285 43.777 42.510 -0.029 0.000 2.139 136 c HN 0.854 nan 8.230 nan 0.000 0.475 137 L N 2.280 123.521 121.223 0.031 0.000 2.305 137 L HA 0.712 5.052 4.340 0.000 0.000 0.284 137 L C -0.808 176.074 176.870 0.020 0.000 1.013 137 L CA 0.016 54.884 54.840 0.047 0.000 0.819 137 L CB 0.388 42.495 42.059 0.081 0.000 1.227 137 L HN 0.563 nan 8.230 nan 0.000 0.417 138 I N 4.164 124.728 120.570 -0.010 0.000 2.441 138 I HA 0.665 4.835 4.170 0.000 0.000 0.295 138 I C -0.244 175.839 176.117 -0.056 0.000 0.994 138 I CA -0.367 60.917 61.300 -0.026 0.000 1.144 138 I CB 1.953 39.932 38.000 -0.034 0.000 1.314 138 I HN 0.746 nan 8.210 nan 0.000 0.445 139 S N 3.050 118.713 115.700 -0.063 0.000 2.607 139 S HA 1.002 5.472 4.470 0.000 0.000 0.273 139 S C -0.541 173.952 174.600 -0.178 0.000 1.148 139 S CA -0.714 57.381 58.200 -0.175 0.000 0.833 139 S CB 2.451 65.501 63.200 -0.249 0.000 1.130 139 S HN 1.154 nan 8.310 nan 0.000 0.470 140 G N -0.490 108.115 108.800 -0.325 0.000 2.320 140 G HA2 0.374 4.334 3.960 0.000 0.000 0.297 140 G HA3 0.374 4.334 3.960 0.000 0.000 0.297 140 G C -1.559 173.126 174.900 -0.359 0.000 1.344 140 G CA -0.815 44.123 45.100 -0.269 0.000 0.851 140 G HN 0.648 nan 8.290 nan 0.000 0.567 141 W N 1.319 122.574 121.300 -0.076 0.000 3.015 141 W HA 0.419 5.078 4.660 -0.000 0.000 0.429 141 W C 1.018 177.543 176.519 0.009 0.000 0.976 141 W CA -0.166 57.090 57.345 -0.148 0.000 2.086 141 W CB 0.848 30.015 29.460 -0.489 0.000 1.125 141 W HN 0.807 nan 8.180 nan 0.000 0.721 142 G N 1.159 110.118 108.800 0.264 0.000 2.616 142 G HA2 -0.058 3.903 3.960 0.000 0.000 0.268 142 G HA3 -0.058 3.903 3.960 0.000 0.000 0.268 142 G C 0.102 175.165 174.900 0.273 0.000 1.213 142 G CA -0.430 44.866 45.100 0.326 0.000 0.926 142 G HN -0.035 nan 8.290 nan 0.000 0.523 143 N N -0.746 118.100 118.700 0.244 0.000 2.293 143 N HA -0.052 4.688 4.740 0.000 0.000 0.253 143 N C 1.497 177.003 175.510 -0.006 0.000 1.248 143 N CA 0.897 53.932 53.050 -0.025 0.000 0.845 143 N CB 0.820 39.264 38.487 -0.073 0.000 1.073 143 N HN 0.501 nan 8.380 nan 0.000 0.464 144 T N -0.554 113.971 114.554 -0.048 0.000 3.105 144 T HA 0.246 4.596 4.350 0.000 0.000 0.253 144 T C 0.275 174.957 174.700 -0.030 0.000 1.047 144 T CA 0.040 62.127 62.100 -0.022 0.000 0.944 144 T CB 0.057 68.917 68.868 -0.013 0.000 1.016 144 T HN 0.340 nan 8.240 nan 0.000 0.544 145 K N 1.336 121.705 120.400 -0.051 0.000 2.259 145 K HA 0.461 4.781 4.320 0.000 0.000 0.252 145 K C 0.734 177.321 176.600 -0.021 0.000 0.936 145 K CA -0.339 55.925 56.287 -0.039 0.000 0.810 145 K CB 1.864 34.330 32.500 -0.057 0.000 1.143 145 K HN 0.133 nan 8.250 nan 0.000 0.427 146 S N -0.210 115.486 115.700 -0.007 0.000 2.528 146 S HA 0.002 4.472 4.470 0.000 0.000 0.219 146 S C 0.637 175.240 174.600 0.004 0.000 0.985 146 S CA -0.043 58.161 58.200 0.006 0.000 0.914 146 S CB 0.241 63.449 63.200 0.013 0.000 0.776 146 S HN 0.342 nan 8.310 nan 0.000 0.526 147 S N -0.096 115.601 115.700 -0.006 0.000 2.677 147 S HA 0.627 5.097 4.470 0.000 0.000 0.283 147 S C 0.040 174.629 174.600 -0.019 0.000 1.159 147 S CA 0.226 58.423 58.200 -0.006 0.000 1.001 147 S CB 0.631 63.830 63.200 -0.002 0.000 1.032 147 S HN 1.475 nan 8.310 nan 0.000 0.487 148 G N 2.788 111.576 108.800 -0.020 0.000 2.660 148 G HA2 0.042 4.002 3.960 0.000 0.000 0.215 148 G HA3 0.042 4.002 3.960 0.000 0.000 0.215 148 G C -0.355 174.503 174.900 -0.070 0.000 1.345 148 G CA -0.161 44.919 45.100 -0.034 0.000 0.877 148 G HN 1.879 nan 8.290 nan 0.000 0.549 149 T N -3.365 111.124 114.554 -0.108 0.000 2.916 149 T HA 0.791 5.141 4.350 0.000 0.000 0.298 149 T C -0.470 174.063 174.700 -0.278 0.000 1.031 149 T CA 0.394 62.350 62.100 -0.241 0.000 0.993 149 T CB 1.985 70.698 68.868 -0.257 0.000 1.045 149 T HN 2.182 nan 8.240 nan 0.000 0.454 150 S N 1.930 117.389 115.700 -0.402 0.000 2.689 150 S HA 0.542 5.013 4.470 0.000 0.000 0.274 150 S C -1.896 172.521 174.600 -0.306 0.000 1.176 150 S CA -0.746 57.297 58.200 -0.261 0.000 1.014 150 S CB 0.434 63.569 63.200 -0.109 0.000 1.071 150 S HN 0.627 nan 8.310 nan 0.000 0.478 151 Y N 4.784 125.117 120.300 0.055 0.000 2.328 151 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 151 Y C -1.577 174.363 175.900 0.067 0.000 1.008 151 Y CA -1.817 56.326 58.100 0.071 0.000 1.129 151 Y CB 0.813 39.322 38.460 0.082 0.000 1.185 151 Y HN 0.491 nan 8.280 nan 0.000 0.476 152 P HA 0.146 nan 4.420 nan 0.000 0.276 152 P C -0.413 177.005 177.300 0.196 0.000 1.244 152 P CA -0.243 62.957 63.100 0.167 0.000 0.801 152 P CB 1.841 33.619 31.700 0.129 0.000 1.006 153 D N -0.250 120.241 120.400 0.152 0.000 2.201 153 D HA 0.001 4.641 4.640 0.000 0.000 0.209 153 D C 0.900 177.348 176.300 0.246 0.000 0.961 153 D CA 0.992 55.077 54.000 0.141 0.000 0.861 153 D CB 0.097 40.951 40.800 0.090 0.000 0.997 153 D HN 0.293 nan 8.370 nan 0.000 0.486 154 V N -0.384 119.660 119.914 0.217 0.000 2.966 154 V HA 0.424 4.544 4.120 0.000 0.000 0.317 154 V C 0.075 176.204 176.094 0.057 0.000 1.070 154 V CA -1.262 61.170 62.300 0.221 0.000 1.008 154 V CB 1.703 33.583 31.823 0.094 0.000 1.070 154 V HN -0.103 nan 8.190 nan 0.000 0.457 155 L N 2.975 124.110 121.223 -0.147 0.000 2.453 155 L HA 0.412 4.752 4.340 0.000 0.000 0.272 155 L C 0.144 176.745 176.870 -0.449 0.000 1.182 155 L CA 0.655 55.058 54.840 -0.729 0.000 0.858 155 L CB -0.039 41.559 42.059 -0.768 0.000 1.120 155 L HN 0.746 nan 8.230 nan 0.000 0.474 156 K N 4.081 124.194 120.400 -0.479 0.000 2.203 156 K HA 0.526 4.846 4.320 0.000 0.000 0.251 156 K C -1.049 175.299 176.600 -0.420 0.000 0.944 156 K CA -0.413 55.659 56.287 -0.358 0.000 0.829 156 K CB 1.694 34.059 32.500 -0.225 0.000 1.125 156 K HN 0.623 nan 8.250 nan 0.000 0.430 157 c N 1.627 119.884 118.600 -0.572 0.000 2.667 157 c HA 0.722 5.292 4.570 0.000 0.000 0.323 157 c C -0.928 172.863 174.090 -0.498 0.000 1.214 157 c CA -0.797 55.157 56.329 -0.624 0.000 1.721 157 c CB 1.419 43.342 42.510 -0.979 0.000 2.275 157 c HN 0.778 nan 8.230 nan 0.000 0.491 158 L N 2.121 123.234 121.223 -0.183 0.000 2.526 158 L HA 0.552 4.892 4.340 0.000 0.000 0.263 158 L C -1.093 175.863 176.870 0.144 0.000 0.943 158 L CA -0.204 54.671 54.840 0.058 0.000 0.859 158 L CB 1.223 43.319 42.059 0.062 0.000 1.313 158 L HN 0.597 nan 8.230 nan 0.000 0.406 159 K N 3.516 124.066 120.400 0.250 0.000 2.227 159 K HA 0.884 5.204 4.320 0.000 0.000 0.280 159 K C -0.876 175.862 176.600 0.231 0.000 1.041 159 K CA 0.186 56.592 56.287 0.198 0.000 0.905 159 K CB 1.654 34.264 32.500 0.184 0.000 1.068 159 K HN 0.742 nan 8.250 nan 0.000 0.470 160 A N 4.466 127.356 122.820 0.116 0.000 2.520 160 A HA 0.607 4.927 4.320 0.000 0.000 0.298 160 A C -2.813 174.714 177.584 -0.094 0.000 1.051 160 A CA -1.557 50.483 52.037 0.005 0.000 0.690 160 A CB 1.318 20.330 19.000 0.019 0.000 1.281 160 A HN 0.486 nan 8.150 nan 0.000 0.402 161 P HA 0.507 nan 4.420 nan 0.000 0.282 161 P C -0.569 176.677 177.300 -0.091 0.000 1.259 161 P CA -0.405 62.620 63.100 -0.125 0.000 0.826 161 P CB 0.926 32.541 31.700 -0.141 0.000 1.064 162 I N 1.741 122.287 120.570 -0.040 0.000 2.533 162 I HA 0.096 4.266 4.170 0.000 0.000 0.284 162 I C 0.863 176.985 176.117 0.008 0.000 1.109 162 I CA -0.188 61.124 61.300 0.020 0.000 1.412 162 I CB -0.013 37.944 38.000 -0.071 0.000 1.396 162 I HN 0.087 nan 8.210 nan 0.000 0.543 163 L N 5.233 126.493 121.223 0.061 0.000 2.416 163 L HA 0.354 4.694 4.340 0.000 0.000 0.262 163 L C 0.753 177.649 176.870 0.043 0.000 1.093 163 L CA -0.688 54.171 54.840 0.032 0.000 0.801 163 L CB 1.240 43.321 42.059 0.037 0.000 1.191 163 L HN 0.669 nan 8.230 nan 0.000 0.459 164 S N -1.085 114.630 115.700 0.025 0.000 2.579 164 S HA 0.013 4.483 4.470 0.000 0.000 0.275 164 S C 0.469 175.098 174.600 0.048 0.000 1.345 164 S CA -0.605 57.610 58.200 0.025 0.000 1.031 164 S CB 1.049 64.258 63.200 0.015 0.000 0.892 164 S HN 0.585 nan 8.310 nan 0.000 0.529 165 D N 1.420 121.850 120.400 0.049 0.000 2.178 165 D HA -0.089 4.551 4.640 0.000 0.000 0.201 165 D C 2.261 178.596 176.300 0.059 0.000 0.980 165 D CA 1.724 55.763 54.000 0.066 0.000 0.842 165 D CB -0.467 40.368 40.800 0.059 0.000 0.948 165 D HN 0.738 nan 8.370 nan 0.000 0.472 166 S N -0.722 115.003 115.700 0.041 0.000 2.383 166 S HA -0.135 4.335 4.470 0.000 0.000 0.227 166 S C 2.091 176.712 174.600 0.035 0.000 1.026 166 S CA 1.423 59.644 58.200 0.036 0.000 0.981 166 S CB -0.301 62.914 63.200 0.024 0.000 0.818 166 S HN 0.112 nan 8.310 nan 0.000 0.472 167 S N 0.226 115.945 115.700 0.032 0.000 2.382 167 S HA -0.133 4.337 4.470 0.000 0.000 0.228 167 S C 2.130 176.751 174.600 0.036 0.000 1.027 167 S CA 1.128 59.342 58.200 0.024 0.000 0.991 167 S CB -1.140 62.072 63.200 0.019 0.000 0.823 167 S HN 0.741 nan 8.310 nan 0.000 0.469 168 c N 1.523 120.163 118.600 0.067 0.000 2.429 168 c HA 0.055 4.625 4.570 0.000 0.000 0.277 168 c C 2.594 176.767 174.090 0.138 0.000 1.262 168 c CA 1.174 57.570 56.329 0.111 0.000 1.733 168 c CB -1.231 41.353 42.510 0.124 0.000 2.010 168 c HN 0.635 nan 8.230 nan 0.000 0.483 169 K N 0.292 120.757 120.400 0.108 0.000 2.155 169 K HA -0.060 4.260 4.320 0.000 0.000 0.203 169 K C 2.194 178.840 176.600 0.077 0.000 1.052 169 K CA 1.535 57.889 56.287 0.111 0.000 0.948 169 K CB -0.202 32.349 32.500 0.086 0.000 0.728 169 K HN 0.407 nan 8.250 nan 0.000 0.448 170 S N 0.944 116.668 115.700 0.039 0.000 2.402 170 S HA -0.104 4.366 4.470 0.000 0.000 0.229 170 S C 2.038 176.617 174.600 -0.035 0.000 1.021 170 S CA 1.120 59.325 58.200 0.008 0.000 0.974 170 S CB -0.075 63.125 63.200 -0.000 0.000 0.800 170 S HN 0.414 nan 8.310 nan 0.000 0.484 171 A N 0.020 122.795 122.820 -0.075 0.000 1.929 171 A HA 0.091 4.411 4.320 0.000 0.000 0.216 171 A C 0.359 177.693 177.584 -0.417 0.000 1.176 171 A CA 0.869 52.738 52.037 -0.280 0.000 0.628 171 A CB -0.231 18.546 19.000 -0.372 0.000 0.816 171 A HN 0.515 nan 8.150 nan 0.000 0.444 172 Y N -0.346 119.994 120.300 0.066 0.000 2.584 172 Y HA 0.344 4.894 4.550 -0.000 0.000 0.358 172 Y C -2.751 173.213 175.900 0.107 0.000 1.028 172 Y CA -3.338 54.834 58.100 0.121 0.000 1.148 172 Y CB 0.386 38.973 38.460 0.212 0.000 1.126 172 Y HN 0.104 nan 8.280 nan 0.000 0.658 173 P HA 0.111 nan 4.420 nan 0.000 0.263 173 P C 1.050 178.421 177.300 0.118 0.000 1.195 173 P CA 1.314 64.482 63.100 0.115 0.000 0.762 173 P CB 0.805 32.545 31.700 0.066 0.000 0.799 174 G N 3.059 111.919 108.800 0.100 0.000 2.184 174 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 174 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 174 G C 0.693 175.638 174.900 0.075 0.000 0.975 174 G CA 0.203 45.345 45.100 0.071 0.000 0.642 174 G HN 0.577 nan 8.290 nan 0.000 0.536 175 Q N -0.876 119.006 119.800 0.137 0.000 2.214 175 Q HA 0.346 4.686 4.340 0.000 0.000 0.229 175 Q C 0.509 176.639 176.000 0.217 0.000 0.835 175 Q CA -0.202 55.679 55.803 0.129 0.000 0.953 175 Q CB 1.020 29.858 28.738 0.166 0.000 1.131 175 Q HN 0.485 nan 8.270 nan 0.000 0.501 176 I N 2.751 123.452 120.570 0.218 0.000 2.301 176 I HA 0.123 4.293 4.170 0.000 0.000 0.292 176 I C 0.918 177.119 176.117 0.140 0.000 1.046 176 I CA 0.116 61.539 61.300 0.205 0.000 1.282 176 I CB 0.439 38.549 38.000 0.183 0.000 1.409 176 I HN 0.062 nan 8.210 nan 0.000 0.484 177 T N 1.721 116.356 114.554 0.135 0.000 2.849 177 T HA 0.218 4.568 4.350 0.000 0.000 0.276 177 T C 1.288 176.045 174.700 0.095 0.000 0.971 177 T CA -0.128 62.028 62.100 0.094 0.000 0.949 177 T CB 1.140 70.054 68.868 0.076 0.000 1.093 177 T HN 0.571 nan 8.240 nan 0.000 0.545 178 S N 0.052 115.792 115.700 0.067 0.000 2.515 178 S HA -0.032 4.438 4.470 0.000 0.000 0.231 178 S C 1.010 175.657 174.600 0.078 0.000 0.987 178 S CA 0.107 58.342 58.200 0.059 0.000 0.936 178 S CB -0.606 62.607 63.200 0.023 0.000 0.766 178 S HN 0.695 nan 8.310 nan 0.000 0.528 179 N N 0.983 119.745 118.700 0.104 0.000 2.251 179 N HA 0.377 5.118 4.740 0.000 0.000 0.217 179 N C -0.519 175.126 175.510 0.225 0.000 1.124 179 N CA 0.236 53.386 53.050 0.166 0.000 0.843 179 N CB 0.287 38.888 38.487 0.189 0.000 1.024 179 N HN 0.539 nan 8.380 nan 0.000 0.501 180 M N 0.291 120.014 119.600 0.204 0.000 2.572 180 M HA 0.470 4.950 4.480 0.000 0.000 0.299 180 M C -1.216 175.237 176.300 0.255 0.000 1.205 180 M CA -1.024 54.383 55.300 0.178 0.000 0.876 180 M CB 2.513 35.191 32.600 0.130 0.000 1.728 180 M HN -0.050 nan 8.290 nan 0.000 0.458 181 F N -0.971 119.019 119.950 0.066 0.000 2.626 181 F HA 0.845 5.371 4.527 -0.000 0.000 0.311 181 F C -1.437 174.403 175.800 0.066 0.000 1.088 181 F CA -1.275 56.761 58.000 0.060 0.000 0.949 181 F CB 0.819 39.855 39.000 0.061 0.000 1.322 181 F HN 0.483 nan 8.300 nan 0.000 0.461 182 c N 2.117 120.831 118.600 0.190 0.000 2.366 182 c HA 0.911 5.481 4.570 0.000 0.000 0.345 182 c C 0.078 174.323 174.090 0.257 0.000 1.209 182 c CA -0.106 56.288 56.329 0.109 0.000 2.050 182 c CB 0.454 43.021 42.510 0.095 0.000 2.359 182 c HN 1.028 nan 8.230 nan 0.000 0.527 183 A N 2.793 125.751 122.820 0.231 0.000 2.499 183 A HA 0.653 4.973 4.320 0.000 0.000 0.280 183 A C -1.214 176.411 177.584 0.068 0.000 1.135 183 A CA -0.377 51.734 52.037 0.124 0.000 0.744 183 A CB 0.228 19.235 19.000 0.012 0.000 1.213 183 A HN 0.783 nan 8.150 nan 0.000 0.434 184 Y N 1.283 121.617 120.300 0.057 0.000 2.316 184 Y HA 0.422 4.973 4.550 0.002 0.000 0.324 184 Y C 1.246 177.162 175.900 0.028 0.000 1.267 184 Y CA -0.277 57.846 58.100 0.038 0.000 1.311 184 Y CB 1.033 39.513 38.460 0.034 0.000 1.267 184 Y HN 0.556 nan 8.280 nan 0.000 0.516 185 L N 0.907 122.220 121.223 0.150 0.000 2.638 185 L HA 0.055 4.396 4.340 0.000 0.000 0.232 185 L C 1.853 178.768 176.870 0.075 0.000 1.099 185 L CA 0.194 55.080 54.840 0.077 0.000 0.883 185 L CB 0.027 42.109 42.059 0.038 0.000 1.136 185 L HN 0.714 nan 8.230 nan 0.000 0.492 186 E N 1.263 121.526 120.200 0.104 0.000 2.481 186 E HA 0.043 4.393 4.350 0.000 0.000 0.195 186 E C 0.675 177.302 176.600 0.045 0.000 1.047 186 E CA 0.797 57.235 56.400 0.062 0.000 0.867 186 E CB 0.260 29.991 29.700 0.051 0.000 0.858 186 E HN 0.213 nan 8.360 nan 0.000 0.513 187 G N 1.842 110.681 108.800 0.066 0.000 3.292 187 G HA2 -0.193 3.767 3.960 0.000 0.000 0.636 187 G HA3 -0.193 3.767 3.960 0.000 0.000 0.636 187 G C -0.733 174.176 174.900 0.016 0.000 1.069 187 G CA -0.144 44.983 45.100 0.045 0.000 0.890 187 G HN 0.215 nan 8.290 nan 0.000 0.427 188 K N 0.446 120.850 120.400 0.007 0.000 6.265 188 K HA 0.017 4.337 4.320 0.000 0.000 0.828 188 K C -0.609 176.095 176.600 0.173 0.000 2.300 188 K CA 1.111 57.423 56.287 0.042 0.000 1.674 188 K CB -0.288 32.143 32.500 -0.114 0.000 2.471 188 K HN 1.005 nan 8.250 nan 0.000 0.229 189 D N -0.106 120.378 120.400 0.140 0.000 2.764 189 D HA 0.262 4.902 4.640 0.000 0.000 0.293 189 D C -1.071 175.305 176.300 0.127 0.000 1.287 189 D CA 0.171 54.266 54.000 0.157 0.000 0.768 189 D CB 1.324 42.195 40.800 0.118 0.000 1.288 189 D HN 0.341 nan 8.370 nan 0.000 0.426 190 S N -0.540 115.248 115.700 0.147 0.000 2.669 190 S HA 0.784 5.254 4.470 0.000 0.000 0.270 190 S C 0.095 174.749 174.600 0.091 0.000 1.225 190 S CA -0.454 57.821 58.200 0.125 0.000 0.991 190 S CB 1.609 64.918 63.200 0.182 0.000 0.987 190 S HN 0.700 nan 8.310 nan 0.000 0.552 191 c N -0.065 118.595 118.600 0.101 0.000 3.292 191 c HA 0.537 5.107 4.570 0.000 0.000 0.369 191 c C -1.381 172.799 174.090 0.150 0.000 1.664 191 c CA -0.501 55.890 56.329 0.103 0.000 1.204 191 c CB 0.784 43.343 42.510 0.082 0.000 1.978 191 c HN 1.000 nan 8.230 nan 0.000 0.435 192 Q N 0.683 120.583 119.800 0.167 0.000 2.263 192 Q HA 0.430 4.770 4.340 0.000 0.000 0.289 192 Q C 0.931 177.120 176.000 0.314 0.000 1.061 192 Q CA 2.067 58.007 55.803 0.228 0.000 0.927 192 Q CB 0.286 29.161 28.738 0.229 0.000 1.154 192 Q HN 1.510 nan 8.270 nan 0.000 0.378 193 G N 2.589 111.565 108.800 0.294 0.000 2.213 193 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 193 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 193 G C 0.461 175.577 174.900 0.361 0.000 0.992 193 G CA 0.115 45.424 45.100 0.348 0.000 0.632 193 G HN 0.617 nan 8.290 nan 0.000 0.511 194 D N 0.895 121.452 120.400 0.262 0.000 2.346 194 D HA 0.205 4.845 4.640 0.000 0.000 0.206 194 D C 1.362 177.768 176.300 0.176 0.000 1.001 194 D CA 0.629 54.756 54.000 0.212 0.000 0.871 194 D CB 0.145 41.041 40.800 0.160 0.000 0.943 194 D HN 0.316 nan 8.370 nan 0.000 0.518 195 S N -0.475 115.333 115.700 0.180 0.000 2.573 195 S HA 0.238 4.708 4.470 0.000 0.000 0.297 195 S C 1.545 176.175 174.600 0.051 0.000 1.280 195 S CA 1.017 59.317 58.200 0.166 0.000 1.061 195 S CB 0.669 64.035 63.200 0.276 0.000 0.812 195 S HN 0.507 nan 8.310 nan 0.000 0.500 196 G N 2.575 111.394 108.800 0.031 0.000 2.268 196 G HA2 -0.206 3.754 3.960 0.000 0.000 0.240 196 G HA3 -0.206 3.754 3.960 0.000 0.000 0.240 196 G C 0.497 175.432 174.900 0.059 0.000 1.010 196 G CA 0.104 45.200 45.100 -0.006 0.000 0.618 196 G HN 1.142 nan 8.290 nan 0.000 0.516 197 G N 1.106 109.963 108.800 0.096 0.000 2.653 197 G HA2 0.558 4.518 3.960 0.000 0.000 0.265 197 G HA3 0.558 4.518 3.960 0.000 0.000 0.265 197 G C -1.895 173.084 174.900 0.131 0.000 1.237 197 G CA -0.077 45.094 45.100 0.117 0.000 0.946 197 G HN 0.407 nan 8.290 nan 0.000 0.522 198 P HA 0.337 nan 4.420 nan 0.000 0.281 198 P C -0.856 176.498 177.300 0.090 0.000 1.249 198 P CA -0.420 62.769 63.100 0.149 0.000 0.810 198 P CB 1.892 33.767 31.700 0.293 0.000 1.008 199 V N 3.293 123.237 119.914 0.050 0.000 2.357 199 V HA 0.197 4.317 4.120 0.000 0.000 0.281 199 V C 0.136 176.238 176.094 0.013 0.000 1.015 199 V CA -0.638 61.648 62.300 -0.025 0.000 0.827 199 V CB 1.760 33.505 31.823 -0.130 0.000 1.018 199 V HN 0.259 nan 8.190 nan 0.000 0.432 200 V N 4.215 124.136 119.914 0.012 0.000 2.398 200 V HA 0.475 4.595 4.120 0.000 0.000 0.286 200 V C -0.191 175.894 176.094 -0.015 0.000 1.026 200 V CA -0.279 62.008 62.300 -0.023 0.000 0.868 200 V CB 1.639 33.433 31.823 -0.048 0.000 0.982 200 V HN 0.972 nan 8.190 nan 0.000 0.443 201 c N 2.777 121.356 118.600 -0.035 0.000 2.396 201 c HA 0.529 5.099 4.570 0.000 0.000 0.321 201 c C 0.955 175.022 174.090 -0.039 0.000 1.233 201 c CA -0.798 55.509 56.329 -0.037 0.000 1.440 201 c CB 0.649 43.122 42.510 -0.062 0.000 2.110 201 c HN 1.013 nan 8.230 nan 0.000 0.473 202 S N 1.140 116.826 115.700 -0.025 0.000 3.581 202 S HA -0.142 4.328 4.470 0.000 0.000 0.354 202 S C 1.217 175.802 174.600 -0.026 0.000 1.059 202 S CA 1.626 59.813 58.200 -0.023 0.000 1.060 202 S CB -1.582 61.601 63.200 -0.029 0.000 0.908 202 S HN 2.480 nan 8.310 nan 0.000 0.475 203 G N -0.683 108.101 108.800 -0.027 0.000 2.155 203 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 203 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 203 G C 0.003 174.858 174.900 -0.075 0.000 0.983 203 G CA 0.896 45.972 45.100 -0.041 0.000 0.676 203 G HN 0.592 nan 8.290 nan 0.000 0.528 210 Q N 2.061 121.881 119.800 0.033 0.000 2.373 210 Q HA 0.481 4.821 4.340 0.000 0.000 0.210 210 Q C 0.654 176.811 176.000 0.260 0.000 0.913 210 Q CA 0.861 56.704 55.803 0.067 0.000 0.911 210 Q CB 1.604 30.304 28.738 -0.064 0.000 1.040 210 Q HN 0.740 nan 8.270 nan 0.000 0.521 211 G N 0.182 109.150 108.800 0.281 0.000 2.642 211 G HA2 0.682 4.643 3.960 0.000 0.000 0.293 211 G HA3 0.682 4.643 3.960 0.000 0.000 0.293 211 G C -1.260 173.751 174.900 0.184 0.000 1.341 211 G CA -0.561 44.744 45.100 0.341 0.000 0.916 211 G HN 0.015 nan 8.290 nan 0.000 0.474 212 I N 0.794 121.477 120.570 0.189 0.000 2.466 212 I HA 0.241 4.411 4.170 0.000 0.000 0.289 212 I C -0.040 176.216 176.117 0.231 0.000 1.026 212 I CA -1.056 60.342 61.300 0.163 0.000 1.078 212 I CB 2.349 40.407 38.000 0.095 0.000 1.249 212 I HN 0.114 nan 8.210 nan 0.000 0.429 213 V N 5.162 125.232 119.914 0.260 0.000 2.493 213 V HA -0.022 4.098 4.120 0.000 0.000 0.292 213 V C 0.827 176.977 176.094 0.093 0.000 1.016 213 V CA 0.820 63.250 62.300 0.217 0.000 1.097 213 V CB 0.825 32.776 31.823 0.213 0.000 0.947 213 V HN 0.985 nan 8.190 nan 0.000 0.479 214 S N 5.011 120.657 115.700 -0.090 0.000 3.334 214 S HA 0.347 4.817 4.470 0.000 0.000 0.224 214 S C -0.036 174.637 174.600 0.120 0.000 0.959 214 S CA -0.001 58.275 58.200 0.127 0.000 0.815 214 S CB 0.548 63.819 63.200 0.119 0.000 0.861 214 S HN 0.867 nan 8.310 nan 0.000 0.596 215 W N 0.124 121.257 121.300 -0.279 0.000 2.961 215 W HA 0.667 5.327 4.660 0.001 0.000 0.368 215 W C -0.424 175.910 176.519 -0.308 0.000 1.213 215 W CA -0.494 56.691 57.345 -0.267 0.000 1.173 215 W CB 0.353 29.653 29.460 -0.266 0.000 1.487 215 W HN 0.616 nan 8.180 nan 0.000 0.585 216 G N 0.163 109.024 108.800 0.103 0.000 2.356 216 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 216 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 216 G C -1.856 173.188 174.900 0.240 0.000 1.423 216 G CA -0.176 44.898 45.100 -0.042 0.000 0.806 216 G HN 0.700 nan 8.290 nan 0.000 0.527 220 c N 1.014 119.652 118.600 0.064 0.000 3.290 220 c HA 0.809 5.379 4.570 0.000 0.000 0.206 220 c C -0.460 173.664 174.090 0.056 0.000 1.639 220 c CA -0.696 55.669 56.329 0.059 0.000 1.408 220 c CB -1.004 41.538 42.510 0.053 0.000 2.197 220 c HN 0.598 nan 8.230 nan 0.000 0.508 221 Q N 0.314 120.145 119.800 0.053 0.000 2.898 221 Q HA 0.113 4.454 4.340 0.000 0.000 0.228 221 Q C -1.306 174.713 176.000 0.033 0.000 1.012 221 Q CA -0.308 55.518 55.803 0.039 0.000 0.972 221 Q CB 0.811 29.573 28.738 0.040 0.000 2.038 221 Q HN 0.568 nan 8.270 nan 0.000 0.497 222 K N 1.285 121.698 120.400 0.022 0.000 2.524 222 K HA 0.036 4.356 4.320 0.000 0.000 0.279 222 K C 0.166 176.762 176.600 -0.006 0.000 0.993 222 K CA 0.723 57.019 56.287 0.015 0.000 1.030 222 K CB 0.022 32.527 32.500 0.009 0.000 0.891 222 K HN 0.704 nan 8.250 nan 0.000 0.488 223 N N 0.688 119.380 118.700 -0.013 0.000 2.778 223 N HA -0.175 4.565 4.740 0.000 0.000 0.249 223 N C -1.051 174.383 175.510 -0.126 0.000 1.069 223 N CA 0.894 53.911 53.050 -0.055 0.000 0.831 223 N CB -0.312 38.136 38.487 -0.064 0.000 1.142 223 N HN 0.397 nan 8.380 nan 0.000 0.573 224 K N 0.222 120.573 120.400 -0.083 0.000 2.624 224 K HA 0.318 4.638 4.320 0.000 0.000 0.200 224 K C -2.509 174.120 176.600 0.047 0.000 1.036 224 K CA -1.418 54.798 56.287 -0.119 0.000 1.029 224 K CB 1.384 33.869 32.500 -0.024 0.000 1.317 224 K HN 0.111 nan 8.250 nan 0.000 0.555 225 P HA 0.113 nan 4.420 nan 0.000 0.274 225 P C 0.400 177.742 177.300 0.071 0.000 1.256 225 P CA -0.271 62.886 63.100 0.095 0.000 0.795 225 P CB 0.832 32.575 31.700 0.072 0.000 1.038 226 G N -0.243 108.562 108.800 0.009 0.000 2.483 226 G HA2 0.408 4.368 3.960 0.000 0.000 0.248 226 G HA3 0.408 4.368 3.960 0.000 0.000 0.248 226 G C -0.614 173.940 174.900 -0.577 0.000 1.248 226 G CA -0.341 44.593 45.100 -0.278 0.000 0.838 226 G HN 0.342 nan 8.290 nan 0.000 0.566 227 V N 1.765 121.000 119.914 -1.133 0.000 2.459 227 V HA 0.495 4.615 4.120 0.000 0.000 0.295 227 V C -0.970 174.304 176.094 -1.366 0.000 1.029 227 V CA -0.611 60.935 62.300 -1.257 0.000 0.874 227 V CB 1.048 31.695 31.823 -1.960 0.000 0.985 227 V HN 0.643 nan 8.190 nan 0.000 0.438 228 Y N 0.627 120.513 120.300 -0.689 0.000 2.499 228 Y HA 0.485 5.035 4.550 -0.000 0.000 0.347 228 Y C 0.727 176.390 175.900 -0.395 0.000 0.987 228 Y CA -0.881 56.861 58.100 -0.598 0.000 1.044 228 Y CB 1.945 39.800 38.460 -1.008 0.000 1.245 228 Y HN 0.536 nan 8.280 nan 0.000 0.461 229 T N 2.474 117.033 114.554 0.009 0.000 2.870 229 T HA 0.063 4.414 4.350 0.000 0.000 0.300 229 T C 0.010 174.881 174.700 0.284 0.000 0.989 229 T CA -0.461 61.711 62.100 0.121 0.000 1.139 229 T CB 0.149 69.053 68.868 0.060 0.000 0.920 229 T HN 0.389 nan 8.240 nan 0.000 0.537 230 K N 3.931 124.573 120.400 0.403 0.000 2.171 230 K HA 0.214 4.534 4.320 0.000 0.000 0.274 230 K C 0.994 177.845 176.600 0.418 0.000 1.110 230 K CA -0.339 56.245 56.287 0.494 0.000 0.952 230 K CB -0.100 32.645 32.500 0.408 0.000 1.309 230 K HN 0.383 nan 8.250 nan 0.000 0.414 231 V N 3.464 123.594 119.914 0.360 0.000 2.469 231 V HA -0.336 3.784 4.120 0.000 0.000 0.251 231 V C 2.300 178.552 176.094 0.263 0.000 1.064 231 V CA 1.844 64.339 62.300 0.325 0.000 1.066 231 V CB -0.991 30.957 31.823 0.210 0.000 0.667 231 V HN 1.015 nan 8.190 nan 0.000 0.461 232 c N 0.395 119.082 118.600 0.145 0.000 2.409 232 c HA -0.080 4.490 4.570 0.000 0.000 0.284 232 c C 2.220 176.329 174.090 0.031 0.000 1.354 232 c CA 0.599 56.968 56.329 0.066 0.000 1.787 232 c CB -1.670 40.842 42.510 0.003 0.000 1.900 232 c HN 0.580 nan 8.230 nan 0.000 0.520 233 N N -0.025 118.667 118.700 -0.013 0.000 2.463 233 N HA 0.047 4.787 4.740 0.000 0.000 0.181 233 N C 0.639 175.916 175.510 -0.389 0.000 1.078 233 N CA 0.959 53.862 53.050 -0.246 0.000 0.902 233 N CB -0.344 37.886 38.487 -0.428 0.000 0.970 233 N HN 0.758 nan 8.380 nan 0.000 0.451 234 Y N -0.953 119.408 120.300 0.101 0.000 2.531 234 Y HA 0.265 4.815 4.550 0.000 0.000 0.249 234 Y C 1.763 177.802 175.900 0.231 0.000 1.168 234 Y CA -0.289 57.925 58.100 0.191 0.000 1.226 234 Y CB 0.268 38.849 38.460 0.202 0.000 1.177 234 Y HN -0.215 nan 8.280 nan 0.000 0.527 235 V N -0.755 119.293 119.914 0.223 0.000 2.332 235 V HA -0.300 3.820 4.120 0.000 0.000 0.248 235 V C 2.083 178.254 176.094 0.128 0.000 1.055 235 V CA 2.506 64.898 62.300 0.154 0.000 1.038 235 V CB -0.631 31.242 31.823 0.084 0.000 0.651 235 V HN 0.365 nan 8.190 nan 0.000 0.450 236 S N -1.575 114.198 115.700 0.122 0.000 2.383 236 S HA -0.240 4.230 4.470 0.000 0.000 0.227 236 S C 1.493 176.172 174.600 0.132 0.000 1.026 236 S CA 1.677 59.931 58.200 0.091 0.000 0.981 236 S CB -0.450 62.797 63.200 0.079 0.000 0.818 236 S HN 0.803 nan 8.310 nan 0.000 0.472 237 W N 2.171 123.505 121.300 0.058 0.000 2.388 237 W HA 0.008 4.668 4.660 -0.000 0.000 0.294 237 W C 1.568 178.102 176.519 0.025 0.000 1.212 237 W CA 0.773 58.162 57.345 0.074 0.000 1.271 237 W CB -0.347 29.238 29.460 0.208 0.000 1.126 237 W HN 0.176 nan 8.180 nan 0.000 0.535 238 I N 1.067 121.696 120.570 0.098 0.000 2.142 238 I HA -0.356 3.814 4.170 0.000 0.000 0.240 238 I C 2.442 178.347 176.117 -0.353 0.000 1.078 238 I CA 1.803 62.991 61.300 -0.187 0.000 1.343 238 I CB -0.606 37.416 38.000 0.036 0.000 1.046 238 I HN -0.097 nan 8.210 nan 0.000 0.405 239 K N -0.007 120.274 120.400 -0.198 0.000 2.063 239 K HA -0.264 4.056 4.320 0.000 0.000 0.208 239 K C 2.188 178.632 176.600 -0.260 0.000 1.048 239 K CA 1.413 57.574 56.287 -0.209 0.000 0.928 239 K CB -0.223 32.214 32.500 -0.106 0.000 0.713 239 K HN 0.155 nan 8.250 nan 0.000 0.442 240 Q N 0.686 120.334 119.800 -0.254 0.000 2.123 240 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 240 Q C 1.766 177.546 176.000 -0.367 0.000 0.966 240 Q CA 1.794 57.445 55.803 -0.253 0.000 0.845 240 Q CB -0.298 28.330 28.738 -0.183 0.000 0.907 240 Q HN 0.216 nan 8.270 nan 0.000 0.439 241 T N 0.511 114.708 114.554 -0.595 0.000 2.821 241 T HA -0.045 4.305 4.350 0.000 0.000 0.267 241 T C 1.762 176.093 174.700 -0.616 0.000 1.046 241 T CA 1.268 62.969 62.100 -0.664 0.000 1.139 241 T CB -0.166 68.051 68.868 -1.084 0.000 0.871 241 T HN 0.240 nan 8.240 nan 0.000 0.454 242 I N 1.330 121.429 120.570 -0.785 0.000 2.202 242 I HA -0.149 4.021 4.170 0.000 0.000 0.242 242 I C 2.913 178.796 176.117 -0.390 0.000 1.091 242 I CA 1.051 61.786 61.300 -0.942 0.000 1.368 242 I CB -0.438 36.955 38.000 -1.013 0.000 1.058 242 I HN 0.186 nan 8.210 nan 0.000 0.410 243 A N 0.435 123.085 122.820 -0.285 0.000 2.019 243 A HA -0.194 4.126 4.320 0.000 0.000 0.219 243 A C 2.304 179.834 177.584 -0.090 0.000 1.164 243 A CA 2.071 54.022 52.037 -0.145 0.000 0.644 243 A CB -0.608 18.315 19.000 -0.128 0.000 0.805 243 A HN 0.537 nan 8.150 nan 0.000 0.449 244 S N -1.348 114.283 115.700 -0.115 0.000 2.556 244 S HA 0.196 4.667 4.470 0.000 0.000 0.216 244 S C 0.484 175.081 174.600 -0.005 0.000 0.970 244 S CA -0.525 57.640 58.200 -0.058 0.000 0.912 244 S CB -0.094 63.058 63.200 -0.080 0.000 0.790 244 S HN 0.495 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.725 118.700 0.042 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.153 53.050 0.172 0.000 0.885 245 N CB 0.000 38.662 38.487 0.291 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667