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 1t6n_1_A DATA FIRST_RESID 45 DATA SEQUENCE SGFRDFLLKP ELLRAIVDCG FEHPSEVQHE CIPQAILGMD VLCQAKSGMG DATA SEQUENCE KTAVFVLATL QQLEPVTGQV SVLVMCHTRE LAFQISKEYE RFSKYMPNVK DATA SEQUENCE VAVFFGGLSI KKDEEVLKKN CPHIVVGTPG RILALARNKS LNLKHIKHFI DATA SEQUENCE LDECDKMLEQ LDMRRDVQEI FRMTPHEKQV MMFSATLSKE IRPVCRKFMQ DATA SEQUENCE DPMEIFV 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.509 174.600 -0.152 0.000 1.055 45 S CA 0.000 58.226 58.200 0.044 0.000 1.107 45 S CB 0.000 63.346 63.200 0.244 0.000 0.593 46 G N 1.719 110.379 108.800 -0.233 0.000 2.526 46 G HA2 0.287 4.248 3.960 0.001 0.000 0.293 46 G HA3 0.287 4.248 3.960 0.001 0.000 0.293 46 G C 0.299 174.870 174.900 -0.548 0.000 0.882 46 G CA 0.025 44.946 45.100 -0.299 0.000 1.656 46 G HN 0.682 nan 8.290 nan 0.000 0.474 47 F N 0.762 120.544 119.950 -0.280 0.000 2.456 47 F HA 0.078 4.606 4.527 0.001 0.000 0.298 47 F C 2.646 178.354 175.800 -0.154 0.000 1.104 47 F CA 0.647 58.527 58.000 -0.200 0.000 1.435 47 F CB 0.319 39.299 39.000 -0.033 0.000 1.078 47 F HN 0.451 nan 8.300 nan 0.000 0.546 48 R N 0.211 120.709 120.500 -0.004 0.000 2.275 48 R HA -0.077 4.264 4.340 0.001 0.000 0.199 48 R C 0.874 177.126 176.300 -0.080 0.000 0.989 48 R CA 0.884 56.981 56.100 -0.006 0.000 1.016 48 R CB -0.169 30.127 30.300 -0.006 0.000 0.918 48 R HN 0.103 nan 8.270 nan 0.000 0.473 49 D N -0.121 120.128 120.400 -0.253 0.000 2.363 49 D HA -0.019 4.621 4.640 0.001 0.000 0.226 49 D C -0.268 175.904 176.300 -0.212 0.000 1.020 49 D CA 0.627 54.465 54.000 -0.270 0.000 0.892 49 D CB 0.047 40.624 40.800 -0.372 0.000 0.900 49 D HN 0.150 nan 8.370 nan 0.000 0.531 50 F N -0.034 119.914 119.950 -0.003 0.000 2.440 50 F HA 0.291 4.818 4.527 0.001 0.000 0.328 50 F C 0.558 176.355 175.800 -0.005 0.000 1.070 50 F CA -1.430 56.562 58.000 -0.013 0.000 1.011 50 F CB 1.343 40.335 39.000 -0.013 0.000 1.226 50 F HN -0.331 nan 8.300 nan 0.000 0.491 51 L N 4.023 125.364 121.223 0.197 0.000 2.399 51 L HA 0.306 4.646 4.340 0.001 0.000 0.257 51 L C -0.734 176.183 176.870 0.078 0.000 1.236 51 L CA 0.395 55.295 54.840 0.100 0.000 1.144 51 L CB -0.976 41.122 42.059 0.065 0.000 1.379 51 L HN 0.363 nan 8.230 nan 0.000 0.414 52 L N 2.384 123.657 121.223 0.084 0.000 2.334 52 L HA 0.485 4.825 4.340 0.001 0.000 0.272 52 L C 0.470 177.356 176.870 0.027 0.000 1.020 52 L CA -1.110 53.759 54.840 0.048 0.000 0.812 52 L CB 1.382 43.474 42.059 0.056 0.000 1.264 52 L HN 0.289 nan 8.230 nan 0.000 0.439 53 K N 1.856 122.264 120.400 0.013 0.000 2.414 53 K HA 0.061 4.382 4.320 0.001 0.000 0.272 53 K C -1.691 174.915 176.600 0.010 0.000 0.993 53 K CA -1.213 55.081 56.287 0.011 0.000 0.964 53 K CB 0.481 32.986 32.500 0.010 0.000 0.925 53 K HN 0.262 nan 8.250 nan 0.000 0.487 54 P HA -0.221 nan 4.420 nan 0.000 0.214 54 P C 0.391 177.687 177.300 -0.007 0.000 1.163 54 P CA 1.460 64.555 63.100 -0.008 0.000 0.889 54 P CB 0.222 31.911 31.700 -0.018 0.000 0.790 55 E N -0.884 119.323 120.200 0.013 0.000 2.160 55 E HA -0.173 4.178 4.350 0.001 0.000 0.195 55 E C 1.852 178.524 176.600 0.119 0.000 0.991 55 E CA 0.795 57.234 56.400 0.065 0.000 0.810 55 E CB -1.238 28.522 29.700 0.100 0.000 0.742 55 E HN 0.152 nan 8.360 nan 0.000 0.466 56 L N 0.006 121.263 121.223 0.057 0.000 2.072 56 L HA 0.006 4.346 4.340 0.001 0.000 0.205 56 L C 1.992 178.856 176.870 -0.010 0.000 1.079 56 L CA 1.206 56.058 54.840 0.020 0.000 0.752 56 L CB -0.523 41.515 42.059 -0.036 0.000 0.906 56 L HN 0.193 nan 8.230 nan 0.000 0.436 57 L N -0.234 120.987 121.223 -0.003 0.000 2.046 57 L HA -0.188 4.153 4.340 0.001 0.000 0.208 57 L C 2.748 179.632 176.870 0.023 0.000 1.077 57 L CA 1.772 56.611 54.840 -0.002 0.000 0.747 57 L CB -0.662 41.406 42.059 0.014 0.000 0.896 57 L HN 0.315 nan 8.230 nan 0.000 0.432 58 R N -0.775 119.746 120.500 0.035 0.000 2.081 58 R HA -0.160 4.181 4.340 0.001 0.000 0.235 58 R C 2.128 178.570 176.300 0.236 0.000 1.131 58 R CA 1.358 57.481 56.100 0.038 0.000 0.960 58 R CB -0.319 29.873 30.300 -0.179 0.000 0.856 58 R HN 0.491 nan 8.270 nan 0.000 0.436 59 A N 0.904 123.928 122.820 0.339 0.000 1.930 59 A HA -0.103 4.217 4.320 0.001 0.000 0.217 59 A C 2.123 179.876 177.584 0.282 0.000 1.175 59 A CA 1.175 53.423 52.037 0.352 0.000 0.627 59 A CB -0.403 18.770 19.000 0.290 0.000 0.815 59 A HN 0.344 nan 8.150 nan 0.000 0.443 60 I N -0.374 120.282 120.570 0.143 0.000 2.226 60 I HA -0.216 3.954 4.170 0.001 0.000 0.245 60 I C 2.321 178.540 176.117 0.171 0.000 1.100 60 I CA 1.113 62.447 61.300 0.057 0.000 1.374 60 I CB -0.295 37.481 38.000 -0.372 0.000 1.057 60 I HN 0.152 nan 8.210 nan 0.000 0.413 61 V N 0.663 120.644 119.914 0.112 0.000 2.343 61 V HA -0.317 3.804 4.120 0.001 0.000 0.247 61 V C 1.927 178.092 176.094 0.119 0.000 1.051 61 V CA 2.152 64.514 62.300 0.103 0.000 1.036 61 V CB -0.692 31.171 31.823 0.067 0.000 0.654 61 V HN 0.382 nan 8.190 nan 0.000 0.451 62 D N -0.876 119.618 120.400 0.157 0.000 2.218 62 D HA -0.139 4.502 4.640 0.001 0.000 0.204 62 D C 1.887 178.243 176.300 0.093 0.000 0.976 62 D CA 1.274 55.356 54.000 0.136 0.000 0.853 62 D CB -0.240 40.675 40.800 0.192 0.000 0.939 62 D HN 0.461 nan 8.370 nan 0.000 0.481 63 C N -0.397 118.997 119.300 0.157 0.000 2.562 63 C HA 0.377 4.837 4.460 0.001 0.000 0.266 63 C C 1.393 176.318 174.990 -0.109 0.000 1.382 63 C CA 0.269 59.341 59.018 0.090 0.000 1.742 63 C CB -1.142 26.838 27.740 0.399 0.000 1.812 63 C HN 0.512 nan 8.230 nan 0.000 0.559 64 G N 0.521 109.315 108.800 -0.010 0.000 2.392 64 G HA2 -0.268 3.693 3.960 0.001 0.000 0.290 64 G HA3 -0.268 3.693 3.960 0.001 0.000 0.290 64 G C -0.049 174.718 174.900 -0.222 0.000 1.032 64 G CA -0.010 45.036 45.100 -0.091 0.000 1.269 64 G HN 0.433 nan 8.290 nan 0.000 0.511 65 F N -0.366 119.568 119.950 -0.028 0.000 2.387 65 F HA 0.271 4.799 4.527 0.001 0.000 0.278 65 F C 1.987 177.855 175.800 0.112 0.000 1.010 65 F CA 0.933 58.950 58.000 0.029 0.000 1.236 65 F CB -0.263 38.616 39.000 -0.201 0.000 1.137 65 F HN 0.533 nan 8.300 nan 0.000 0.604 66 E N -0.386 120.006 120.200 0.319 0.000 3.708 66 E HA -0.303 4.048 4.350 0.001 0.000 0.307 66 E C -0.754 175.728 176.600 -0.197 0.000 0.696 66 E CA 1.253 57.663 56.400 0.018 0.000 1.048 66 E CB -0.919 28.615 29.700 -0.278 0.000 1.556 66 E HN 0.433 nan 8.360 nan 0.000 0.448 67 H N -0.683 118.617 119.070 0.384 0.000 3.177 67 H HA 0.327 4.884 4.556 0.001 0.000 0.314 67 H C -2.541 172.843 175.328 0.094 0.000 1.059 67 H CA -1.692 54.441 56.048 0.141 0.000 1.515 67 H CB 1.549 31.371 29.762 0.101 0.000 1.672 67 H HN 0.025 nan 8.280 nan 0.000 0.514 68 P HA 0.026 nan 4.420 nan 0.000 0.275 68 P C 0.412 177.736 177.300 0.040 0.000 1.228 68 P CA -0.185 62.792 63.100 -0.205 0.000 0.786 68 P CB 0.946 32.404 31.700 -0.404 0.000 0.927 69 S N 0.311 116.081 115.700 0.116 0.000 2.624 69 S HA 0.066 4.537 4.470 0.001 0.000 0.263 69 S C 1.339 175.998 174.600 0.100 0.000 1.287 69 S CA -0.407 57.853 58.200 0.101 0.000 0.990 69 S CB 0.578 63.848 63.200 0.116 0.000 0.950 69 S HN 0.585 nan 8.310 nan 0.000 0.561 70 E N -0.064 120.183 120.200 0.079 0.000 2.097 70 E HA -0.159 4.192 4.350 0.001 0.000 0.196 70 E C 1.681 178.361 176.600 0.134 0.000 1.000 70 E CA 1.502 57.962 56.400 0.101 0.000 0.804 70 E CB -0.270 29.470 29.700 0.067 0.000 0.740 70 E HN 0.548 nan 8.360 nan 0.000 0.454 71 V N 1.102 121.079 119.914 0.105 0.000 2.343 71 V HA -0.282 3.839 4.120 0.001 0.000 0.247 71 V C 2.377 178.528 176.094 0.095 0.000 1.051 71 V CA 2.143 64.499 62.300 0.094 0.000 1.036 71 V CB -0.516 31.368 31.823 0.102 0.000 0.654 71 V HN 0.350 nan 8.190 nan 0.000 0.451 72 Q N -0.826 119.039 119.800 0.109 0.000 2.119 72 Q HA -0.243 4.098 4.340 0.001 0.000 0.201 72 Q C 2.232 178.296 176.000 0.106 0.000 0.972 72 Q CA 1.854 57.703 55.803 0.077 0.000 0.847 72 Q CB -0.313 28.490 28.738 0.108 0.000 0.903 72 Q HN 0.791 nan 8.270 nan 0.000 0.433 73 H N 1.105 120.246 119.070 0.119 0.000 2.387 73 H HA -0.075 4.482 4.556 0.001 0.000 0.299 73 H C 1.252 176.650 175.328 0.116 0.000 1.090 73 H CA 1.681 57.850 56.048 0.202 0.000 1.332 73 H CB 0.281 30.099 29.762 0.094 0.000 1.386 73 H HN 0.234 nan 8.280 nan 0.000 0.516 74 E N -1.579 118.623 120.200 0.003 0.000 2.447 74 E HA 0.038 4.389 4.350 0.001 0.000 0.195 74 E C 1.638 178.188 176.600 -0.082 0.000 1.028 74 E CA 0.422 56.776 56.400 -0.077 0.000 0.876 74 E CB 0.353 30.053 29.700 -0.000 0.000 0.885 74 E HN 0.455 nan 8.360 nan 0.000 0.500 75 C N -0.061 119.198 119.300 -0.069 0.000 2.469 75 C HA 0.191 4.652 4.460 0.001 0.000 0.309 75 C C 2.421 177.336 174.990 -0.125 0.000 1.385 75 C CA -0.284 58.700 59.018 -0.057 0.000 1.890 75 C CB -0.338 27.427 27.740 0.042 0.000 2.245 75 C HN 0.373 nan 8.230 nan 0.000 0.530 76 I N 2.171 122.582 120.570 -0.265 0.000 2.151 76 I HA -0.174 3.996 4.170 0.001 0.000 0.243 76 I C -0.678 175.208 176.117 -0.386 0.000 1.080 76 I CA 1.935 62.969 61.300 -0.444 0.000 1.339 76 I CB -1.689 35.729 38.000 -0.971 0.000 1.039 76 I HN 0.233 nan 8.210 nan 0.000 0.409 77 P HA -0.186 nan 4.420 nan 0.000 0.215 77 P C 1.454 178.695 177.300 -0.098 0.000 1.153 77 P CA 1.504 64.503 63.100 -0.169 0.000 0.853 77 P CB 0.033 31.678 31.700 -0.091 0.000 0.788 78 Q N -1.039 118.708 119.800 -0.089 0.000 2.137 78 Q HA 0.044 4.384 4.340 0.001 0.000 0.198 78 Q C 2.233 178.219 176.000 -0.023 0.000 0.960 78 Q CA 1.414 57.190 55.803 -0.045 0.000 0.847 78 Q CB -0.938 27.775 28.738 -0.042 0.000 0.915 78 Q HN 0.129 nan 8.270 nan 0.000 0.448 79 A N 0.694 123.495 122.820 -0.031 0.000 1.933 79 A HA -0.157 4.164 4.320 0.001 0.000 0.218 79 A C 2.008 179.605 177.584 0.022 0.000 1.175 79 A CA 1.109 53.158 52.037 0.021 0.000 0.628 79 A CB -0.641 18.381 19.000 0.037 0.000 0.814 79 A HN 0.354 nan 8.150 nan 0.000 0.444 80 I N -0.398 120.153 120.570 -0.031 0.000 2.493 80 I HA -0.183 3.988 4.170 0.001 0.000 0.254 80 I C 1.529 177.659 176.117 0.021 0.000 1.160 80 I CA 0.858 62.148 61.300 -0.017 0.000 1.445 80 I CB -0.167 37.801 38.000 -0.054 0.000 1.086 80 I HN 0.251 nan 8.210 nan 0.000 0.433 81 L N 0.511 121.745 121.223 0.018 0.000 2.612 81 L HA 0.190 4.530 4.340 0.001 0.000 0.230 81 L C 1.470 178.369 176.870 0.048 0.000 1.140 81 L CA 0.430 55.287 54.840 0.028 0.000 0.896 81 L CB -0.429 41.639 42.059 0.014 0.000 1.065 81 L HN 0.482 nan 8.230 nan 0.000 0.447 82 G N 0.458 109.303 108.800 0.076 0.000 2.143 82 G HA2 -0.337 3.623 3.960 0.001 0.000 0.249 82 G HA3 -0.337 3.623 3.960 0.001 0.000 0.249 82 G C 0.275 175.218 174.900 0.072 0.000 0.981 82 G CA 0.206 45.366 45.100 0.099 0.000 0.665 82 G HN 0.325 nan 8.290 nan 0.000 0.528 83 M N 1.055 120.687 119.600 0.053 0.000 2.243 83 M HA 0.370 4.851 4.480 0.001 0.000 0.341 83 M C -0.135 176.192 176.300 0.045 0.000 1.130 83 M CA -0.308 55.013 55.300 0.036 0.000 1.162 83 M CB 0.301 32.910 32.600 0.014 0.000 1.497 83 M HN 0.112 nan 8.290 nan 0.000 0.456 84 D N 2.560 122.982 120.400 0.036 0.000 2.362 84 D HA 0.387 5.028 4.640 0.001 0.000 0.242 84 D C -0.952 175.341 176.300 -0.011 0.000 1.132 84 D CA 0.089 54.111 54.000 0.036 0.000 0.907 84 D CB 1.104 41.929 40.800 0.043 0.000 1.195 84 D HN 0.315 nan 8.370 nan 0.000 0.429 85 V N 1.936 121.818 119.914 -0.054 0.000 2.808 85 V HA 0.348 4.468 4.120 0.001 0.000 0.308 85 V C -1.022 174.907 176.094 -0.276 0.000 1.099 85 V CA -0.909 61.296 62.300 -0.158 0.000 0.920 85 V CB 2.244 33.965 31.823 -0.171 0.000 1.014 85 V HN 0.290 nan 8.190 nan 0.000 0.425 86 L N 5.117 126.172 121.223 -0.282 0.000 2.342 86 L HA 0.807 5.148 4.340 0.001 0.000 0.276 86 L C -0.804 175.826 176.870 -0.401 0.000 0.997 86 L CA -0.041 54.630 54.840 -0.282 0.000 0.838 86 L CB 1.153 43.151 42.059 -0.102 0.000 1.224 86 L HN 0.881 nan 8.230 nan 0.000 0.416 87 C N 5.431 124.467 119.300 -0.439 0.000 2.431 87 C HA 0.600 5.061 4.460 0.001 0.000 0.321 87 C C -0.718 174.239 174.990 -0.055 0.000 1.202 87 C CA -0.439 58.396 59.018 -0.304 0.000 1.398 87 C CB 1.285 28.877 27.740 -0.247 0.000 2.047 87 C HN 0.918 nan 8.230 nan 0.000 0.465 88 Q N 4.111 123.913 119.800 0.005 0.000 2.348 88 Q HA 0.708 5.048 4.340 0.001 0.000 0.265 88 Q C -0.863 175.219 176.000 0.137 0.000 0.998 88 Q CA -0.155 55.744 55.803 0.160 0.000 0.831 88 Q CB 1.541 30.473 28.738 0.322 0.000 1.251 88 Q HN 1.006 nan 8.270 nan 0.000 0.456 89 A N 4.119 127.031 122.820 0.153 0.000 2.488 89 A HA 0.581 4.901 4.320 0.001 0.000 0.298 89 A C -1.166 176.490 177.584 0.120 0.000 1.044 89 A CA -0.896 51.221 52.037 0.132 0.000 0.693 89 A CB 1.423 20.509 19.000 0.144 0.000 1.272 89 A HN 0.614 nan 8.150 nan 0.000 0.402 90 K N 0.944 121.402 120.400 0.098 0.000 2.230 90 K HA 0.339 4.660 4.320 0.001 0.000 0.253 90 K C 0.489 177.135 176.600 0.078 0.000 1.008 90 K CA -0.088 56.249 56.287 0.083 0.000 0.910 90 K CB 0.383 32.925 32.500 0.069 0.000 0.994 90 K HN 0.721 nan 8.250 nan 0.000 0.495 91 S N 0.083 115.823 115.700 0.067 0.000 2.558 91 S HA 0.247 4.718 4.470 0.001 0.000 0.288 91 S C 1.322 175.955 174.600 0.056 0.000 1.318 91 S CA 0.692 58.927 58.200 0.058 0.000 1.056 91 S CB 0.196 63.425 63.200 0.048 0.000 0.853 91 S HN 0.772 nan 8.310 nan 0.000 0.505 92 G N 1.935 110.768 108.800 0.056 0.000 2.234 92 G HA2 -0.234 3.726 3.960 0.001 0.000 0.235 92 G HA3 -0.234 3.726 3.960 0.001 0.000 0.235 92 G C 0.739 175.688 174.900 0.081 0.000 0.997 92 G CA 0.209 45.346 45.100 0.061 0.000 0.623 92 G HN 0.554 nan 8.290 nan 0.000 0.514 93 M N 1.042 120.691 119.600 0.082 0.000 2.619 93 M HA 0.249 4.730 4.480 0.001 0.000 0.251 93 M C 1.817 178.178 176.300 0.102 0.000 1.106 93 M CA 1.316 56.673 55.300 0.095 0.000 1.086 93 M CB -1.109 31.547 32.600 0.094 0.000 1.465 93 M HN 1.535 nan 8.290 nan 0.000 0.506 94 G N 1.476 110.325 108.800 0.081 0.000 2.326 94 G HA2 -0.278 3.683 3.960 0.001 0.000 0.286 94 G HA3 -0.278 3.683 3.960 0.001 0.000 0.286 94 G C 0.822 175.694 174.900 -0.046 0.000 1.096 94 G CA 0.491 45.623 45.100 0.053 0.000 1.003 94 G HN 0.457 nan 8.290 nan 0.000 0.503 95 K N -0.778 119.576 120.400 -0.077 0.000 2.057 95 K HA -0.074 4.247 4.320 0.001 0.000 0.206 95 K C 2.679 178.912 176.600 -0.612 0.000 1.050 95 K CA 1.770 57.930 56.287 -0.211 0.000 0.935 95 K CB -0.207 32.272 32.500 -0.035 0.000 0.715 95 K HN 0.391 nan 8.250 nan 0.000 0.439 96 T N 1.290 115.492 114.554 -0.587 0.000 2.684 96 T HA -0.185 4.166 4.350 0.001 0.000 0.267 96 T C 2.020 176.051 174.700 -1.115 0.000 1.036 96 T CA 1.551 62.982 62.100 -1.115 0.000 1.148 96 T CB -0.309 68.215 68.868 -0.573 0.000 0.863 96 T HN 0.352 nan 8.240 nan 0.000 0.436 97 A N 0.853 123.362 122.820 -0.519 0.000 1.978 97 A HA -0.062 4.259 4.320 0.001 0.000 0.220 97 A C 2.575 179.931 177.584 -0.381 0.000 1.170 97 A CA 1.342 53.195 52.037 -0.305 0.000 0.636 97 A CB -1.030 17.906 19.000 -0.107 0.000 0.810 97 A HN 0.360 nan 8.150 nan 0.000 0.448 98 V N -0.220 119.468 119.914 -0.377 0.000 2.233 98 V HA -0.306 3.815 4.120 0.001 0.000 0.247 98 V C 2.439 178.417 176.094 -0.193 0.000 1.050 98 V CA 2.455 64.617 62.300 -0.231 0.000 1.010 98 V CB -1.158 30.613 31.823 -0.086 0.000 0.637 98 V HN 0.814 nan 8.190 nan 0.000 0.444 99 F N -0.633 119.147 119.950 -0.283 0.000 2.367 99 F HA 0.071 4.599 4.527 0.001 0.000 0.298 99 F C 2.050 177.748 175.800 -0.170 0.000 1.094 99 F CA 0.736 58.647 58.000 -0.149 0.000 1.409 99 F CB -1.495 37.441 39.000 -0.106 0.000 1.064 99 F HN -0.050 nan 8.300 nan 0.000 0.528 100 V N 1.568 121.170 119.914 -0.520 0.000 2.307 100 V HA -0.258 3.863 4.120 0.001 0.000 0.245 100 V C 2.605 178.553 176.094 -0.244 0.000 1.045 100 V CA 1.950 63.922 62.300 -0.545 0.000 1.024 100 V CB -0.687 30.685 31.823 -0.751 0.000 0.651 100 V HN 0.440 nan 8.190 nan 0.000 0.449 101 L N 0.040 121.091 121.223 -0.288 0.000 2.046 101 L HA -0.143 4.198 4.340 0.001 0.000 0.208 101 L C 2.738 179.507 176.870 -0.168 0.000 1.077 101 L CA 1.586 56.242 54.840 -0.306 0.000 0.747 101 L CB -0.830 40.965 42.059 -0.440 0.000 0.896 101 L HN 0.358 nan 8.230 nan 0.000 0.432 102 A N 0.252 122.999 122.820 -0.122 0.000 1.902 102 A HA -0.221 4.099 4.320 0.001 0.000 0.217 102 A C 2.444 179.989 177.584 -0.065 0.000 1.181 102 A CA 2.353 54.352 52.037 -0.064 0.000 0.623 102 A CB -0.971 18.033 19.000 0.006 0.000 0.818 102 A HN 0.536 nan 8.150 nan 0.000 0.443 103 T N -1.937 112.586 114.554 -0.052 0.000 2.904 103 T HA 0.048 4.399 4.350 0.001 0.000 0.267 103 T C 1.824 176.470 174.700 -0.089 0.000 1.059 103 T CA 1.178 63.166 62.100 -0.187 0.000 1.137 103 T CB -0.448 68.396 68.868 -0.039 0.000 0.879 103 T HN 0.270 nan 8.240 nan 0.000 0.467 104 L N 0.598 121.840 121.223 0.031 0.000 2.141 104 L HA -0.030 4.310 4.340 0.001 0.000 0.209 104 L C 3.077 179.941 176.870 -0.011 0.000 1.094 104 L CA 1.275 56.143 54.840 0.047 0.000 0.763 104 L CB -0.521 41.587 42.059 0.083 0.000 0.908 104 L HN 0.314 nan 8.230 nan 0.000 0.437 105 Q N 0.452 120.229 119.800 -0.037 0.000 2.119 105 Q HA -0.215 4.125 4.340 0.001 0.000 0.201 105 Q C 1.960 177.954 176.000 -0.011 0.000 0.972 105 Q CA 1.655 57.441 55.803 -0.029 0.000 0.847 105 Q CB 0.002 28.714 28.738 -0.043 0.000 0.903 105 Q HN 0.491 nan 8.270 nan 0.000 0.433 106 Q N -0.575 119.213 119.800 -0.019 0.000 2.408 106 Q HA 0.184 4.524 4.340 0.001 0.000 0.205 106 Q C -0.097 175.934 176.000 0.053 0.000 0.919 106 Q CA -0.353 55.473 55.803 0.038 0.000 0.932 106 Q CB 0.331 29.140 28.738 0.117 0.000 1.058 106 Q HN 0.308 nan 8.270 nan 0.000 0.517 107 L N 2.420 123.640 121.223 -0.006 0.000 2.601 107 L HA -0.076 4.265 4.340 0.001 0.000 0.277 107 L C -0.213 176.653 176.870 -0.008 0.000 1.219 107 L CA 1.155 55.992 54.840 -0.005 0.000 0.915 107 L CB 0.346 42.379 42.059 -0.044 0.000 1.160 107 L HN 0.237 nan 8.230 nan 0.000 0.494 108 E N 6.154 126.355 120.200 0.002 0.000 3.037 108 E HA 0.252 4.602 4.350 0.001 0.000 0.220 108 E C -2.162 174.404 176.600 -0.055 0.000 1.142 108 E CA -1.573 54.817 56.400 -0.017 0.000 0.888 108 E CB 0.822 30.533 29.700 0.018 0.000 1.329 108 E HN 0.475 nan 8.360 nan 0.000 0.409 109 P HA -0.021 nan 4.420 nan 0.000 0.262 109 P C -0.407 176.840 177.300 -0.089 0.000 1.182 109 P CA 0.111 63.023 63.100 -0.312 0.000 0.761 109 P CB 1.024 32.308 31.700 -0.693 0.000 0.795 110 V N 3.762 123.712 119.914 0.061 0.000 2.482 110 V HA 0.139 4.260 4.120 0.001 0.000 0.295 110 V C 0.501 176.693 176.094 0.162 0.000 1.026 110 V CA -0.533 61.809 62.300 0.070 0.000 0.856 110 V CB 1.672 33.482 31.823 -0.021 0.000 1.001 110 V HN 0.554 nan 8.190 nan 0.000 0.424 111 T N 3.639 118.276 114.554 0.139 0.000 2.905 111 T HA 0.325 4.675 4.350 0.001 0.000 0.299 111 T C 1.282 175.983 174.700 0.001 0.000 1.024 111 T CA 1.419 63.566 62.100 0.079 0.000 1.151 111 T CB 0.428 69.324 68.868 0.046 0.000 0.987 111 T HN 1.584 nan 8.240 nan 0.000 0.535 112 G N 2.399 111.168 108.800 -0.051 0.000 2.148 112 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 112 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 112 G C -0.091 174.796 174.900 -0.022 0.000 0.981 112 G CA 0.444 45.520 45.100 -0.040 0.000 0.670 112 G HN 0.837 nan 8.290 nan 0.000 0.528 113 Q N -0.310 119.479 119.800 -0.020 0.000 2.337 113 Q HA 0.593 4.933 4.340 0.001 0.000 0.270 113 Q C -0.580 175.467 176.000 0.078 0.000 1.043 113 Q CA -0.813 54.995 55.803 0.008 0.000 0.794 113 Q CB 2.312 30.978 28.738 -0.121 0.000 1.281 113 Q HN 0.202 nan 8.270 nan 0.000 0.446 114 V N 3.195 123.179 119.914 0.116 0.000 2.383 114 V HA 0.200 4.320 4.120 0.001 0.000 0.275 114 V C 0.643 176.829 176.094 0.154 0.000 1.036 114 V CA 0.183 62.552 62.300 0.115 0.000 0.889 114 V CB 1.131 33.015 31.823 0.102 0.000 0.985 114 V HN 0.950 nan 8.190 nan 0.000 0.459 115 S N 2.965 118.757 115.700 0.153 0.000 2.603 115 S HA 0.318 4.789 4.470 0.001 0.000 0.232 115 S C -0.011 174.711 174.600 0.203 0.000 1.016 115 S CA -0.282 58.023 58.200 0.175 0.000 0.976 115 S CB 0.588 63.892 63.200 0.172 0.000 0.921 115 S HN 0.390 nan 8.310 nan 0.000 0.516 116 V N 2.290 122.289 119.914 0.141 0.000 2.623 116 V HA 0.645 4.766 4.120 0.001 0.000 0.304 116 V C -1.339 174.785 176.094 0.049 0.000 1.054 116 V CA -0.748 61.631 62.300 0.132 0.000 0.882 116 V CB 1.745 33.605 31.823 0.062 0.000 1.002 116 V HN 0.417 nan 8.190 nan 0.000 0.424 117 L N 6.411 127.658 121.223 0.040 0.000 2.349 117 L HA 0.848 5.189 4.340 0.001 0.000 0.278 117 L C -0.908 175.863 176.870 -0.164 0.000 0.996 117 L CA -0.132 54.676 54.840 -0.054 0.000 0.825 117 L CB 1.909 43.942 42.059 -0.044 0.000 1.243 117 L HN 0.448 nan 8.230 nan 0.000 0.412 118 V N 6.077 125.902 119.914 -0.148 0.000 2.540 118 V HA 0.615 4.735 4.120 0.001 0.000 0.302 118 V C -0.087 175.912 176.094 -0.157 0.000 1.035 118 V CA -0.471 61.717 62.300 -0.188 0.000 0.873 118 V CB 1.711 33.496 31.823 -0.064 0.000 0.992 118 V HN 0.812 nan 8.190 nan 0.000 0.428 119 M N 4.767 124.249 119.600 -0.197 0.000 2.518 119 M HA 0.786 5.266 4.480 0.001 0.000 0.300 119 M C -0.748 175.541 176.300 -0.018 0.000 1.175 119 M CA -0.359 54.885 55.300 -0.093 0.000 0.890 119 M CB 2.374 34.887 32.600 -0.145 0.000 1.710 119 M HN 0.916 nan 8.290 nan 0.000 0.453 120 C N -1.558 117.811 119.300 0.116 0.000 3.336 120 C HA 0.550 5.010 4.460 0.001 0.000 0.339 120 C C 0.804 175.990 174.990 0.325 0.000 1.468 120 C CA -0.576 58.551 59.018 0.183 0.000 1.287 120 C CB 1.351 29.188 27.740 0.161 0.000 1.682 120 C HN 1.075 nan 8.230 nan 0.000 0.451 121 H N 0.755 119.947 119.070 0.203 0.000 2.451 121 H HA 0.228 4.784 4.556 0.001 0.000 0.294 121 H C 1.129 176.679 175.328 0.370 0.000 1.028 121 H CA 1.958 58.149 56.048 0.238 0.000 1.349 121 H CB 0.072 29.913 29.762 0.131 0.000 1.444 121 H HN 0.974 nan 8.280 nan 0.000 0.538 122 T N -2.055 112.588 114.554 0.149 0.000 2.837 122 T HA 0.225 4.576 4.350 0.001 0.000 0.285 122 T C 1.163 175.575 174.700 -0.480 0.000 0.984 122 T CA -0.863 61.197 62.100 -0.067 0.000 1.049 122 T CB 2.150 71.005 68.868 -0.022 0.000 0.947 122 T HN 0.317 nan 8.240 nan 0.000 0.472 123 R N 0.874 120.959 120.500 -0.691 0.000 2.081 123 R HA -0.122 4.219 4.340 0.001 0.000 0.235 123 R C 1.753 177.783 176.300 -0.450 0.000 1.131 123 R CA 1.719 57.144 56.100 -1.125 0.000 0.960 123 R CB -0.180 29.886 30.300 -0.389 0.000 0.856 123 R HN 0.771 nan 8.270 nan 0.000 0.436 124 E N 0.666 120.750 120.200 -0.193 0.000 2.058 124 E HA -0.222 4.129 4.350 0.001 0.000 0.194 124 E C 1.739 178.308 176.600 -0.052 0.000 0.997 124 E CA 1.065 57.434 56.400 -0.050 0.000 0.801 124 E CB -0.364 29.314 29.700 -0.036 0.000 0.746 124 E HN 0.199 nan 8.360 nan 0.000 0.450 125 L N 0.372 121.535 121.223 -0.101 0.000 2.093 125 L HA -0.035 4.305 4.340 0.001 0.000 0.208 125 L C 2.029 178.846 176.870 -0.089 0.000 1.085 125 L CA 1.876 56.681 54.840 -0.057 0.000 0.755 125 L CB -0.783 41.270 42.059 -0.011 0.000 0.904 125 L HN 0.119 nan 8.230 nan 0.000 0.435 126 A N -0.879 121.793 122.820 -0.246 0.000 1.908 126 A HA -0.222 4.099 4.320 0.001 0.000 0.218 126 A C 2.120 179.512 177.584 -0.320 0.000 1.181 126 A CA 2.071 53.926 52.037 -0.304 0.000 0.627 126 A CB -1.106 17.558 19.000 -0.561 0.000 0.818 126 A HN 0.487 nan 8.150 nan 0.000 0.445 127 F N -0.414 119.457 119.950 -0.131 0.000 2.367 127 F HA -0.101 4.427 4.527 0.001 0.000 0.298 127 F C 2.715 178.478 175.800 -0.061 0.000 1.094 127 F CA 1.084 59.034 58.000 -0.082 0.000 1.409 127 F CB 0.047 38.989 39.000 -0.096 0.000 1.064 127 F HN 0.173 nan 8.300 nan 0.000 0.528 128 Q N 0.241 120.086 119.800 0.074 0.000 2.123 128 Q HA -0.102 4.239 4.340 0.001 0.000 0.199 128 Q C 2.462 178.451 176.000 -0.018 0.000 0.966 128 Q CA 1.242 57.054 55.803 0.015 0.000 0.845 128 Q CB -0.408 28.324 28.738 -0.010 0.000 0.907 128 Q HN 0.485 nan 8.270 nan 0.000 0.439 129 I N 0.187 120.757 120.570 0.001 0.000 2.226 129 I HA -0.251 3.920 4.170 0.001 0.000 0.245 129 I C 2.527 178.705 176.117 0.101 0.000 1.100 129 I CA 1.093 62.409 61.300 0.027 0.000 1.374 129 I CB -0.278 37.815 38.000 0.154 0.000 1.057 129 I HN 0.110 nan 8.210 nan 0.000 0.413 130 S N 0.608 116.371 115.700 0.106 0.000 2.383 130 S HA -0.238 4.233 4.470 0.001 0.000 0.227 130 S C 2.054 176.716 174.600 0.104 0.000 1.026 130 S CA 1.691 59.977 58.200 0.143 0.000 0.981 130 S CB -0.112 63.121 63.200 0.054 0.000 0.818 130 S HN 0.245 nan 8.310 nan 0.000 0.472 131 K N 1.288 121.715 120.400 0.045 0.000 2.057 131 K HA -0.087 4.233 4.320 0.001 0.000 0.207 131 K C 2.030 178.571 176.600 -0.098 0.000 1.049 131 K CA 1.909 58.187 56.287 -0.016 0.000 0.931 131 K CB -0.480 32.003 32.500 -0.027 0.000 0.714 131 K HN 0.335 nan 8.250 nan 0.000 0.440 132 E N -0.770 119.335 120.200 -0.159 0.000 2.110 132 E HA -0.164 4.187 4.350 0.001 0.000 0.193 132 E C 1.701 178.117 176.600 -0.307 0.000 0.988 132 E CA 1.497 57.687 56.400 -0.351 0.000 0.804 132 E CB -0.298 29.164 29.700 -0.396 0.000 0.745 132 E HN 0.489 nan 8.360 nan 0.000 0.458 133 Y N 0.711 120.949 120.300 -0.103 0.000 2.181 133 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 133 Y C 2.212 178.087 175.900 -0.042 0.000 1.146 133 Y CA 1.633 59.716 58.100 -0.029 0.000 1.164 133 Y CB 0.071 38.528 38.460 -0.005 0.000 0.982 133 Y HN 0.143 nan 8.280 nan 0.000 0.515 134 E N -0.431 119.821 120.200 0.087 0.000 2.072 134 E HA -0.194 4.157 4.350 0.001 0.000 0.191 134 E C 2.290 178.857 176.600 -0.055 0.000 0.985 134 E CA 0.706 57.116 56.400 0.016 0.000 0.801 134 E CB -0.047 29.649 29.700 -0.007 0.000 0.750 134 E HN 0.300 nan 8.360 nan 0.000 0.452 135 R N 0.456 120.863 120.500 -0.154 0.000 2.080 135 R HA -0.122 4.218 4.340 0.001 0.000 0.236 135 R C 2.203 178.426 176.300 -0.129 0.000 1.137 135 R CA 1.373 57.333 56.100 -0.233 0.000 0.943 135 R CB -0.944 29.088 30.300 -0.447 0.000 0.846 135 R HN 0.305 nan 8.270 nan 0.000 0.431 136 F N 1.027 120.933 119.950 -0.074 0.000 2.502 136 F HA -0.080 4.447 4.527 0.001 0.000 0.298 136 F C 1.967 177.744 175.800 -0.039 0.000 1.111 136 F CA 0.612 58.562 58.000 -0.084 0.000 1.445 136 F CB 0.032 38.940 39.000 -0.154 0.000 1.081 136 F HN 0.083 nan 8.300 nan 0.000 0.558 137 S N -0.407 115.380 115.700 0.146 0.000 2.582 137 S HA 0.047 4.518 4.470 0.001 0.000 0.234 137 S C 1.497 176.101 174.600 0.006 0.000 0.961 137 S CA -0.509 57.748 58.200 0.094 0.000 0.953 137 S CB -0.148 63.117 63.200 0.108 0.000 0.800 137 S HN 0.337 nan 8.310 nan 0.000 0.471 138 K N 1.220 121.568 120.400 -0.086 0.000 2.074 138 K HA -0.176 4.144 4.320 0.001 0.000 0.209 138 K C 0.471 176.851 176.600 -0.366 0.000 1.048 138 K CA 1.646 57.754 56.287 -0.297 0.000 0.926 138 K CB -0.269 31.919 32.500 -0.520 0.000 0.713 138 K HN 0.636 nan 8.250 nan 0.000 0.444 139 Y N -0.258 120.066 120.300 0.041 0.000 2.524 139 Y HA 0.245 4.796 4.550 0.001 0.000 0.266 139 Y C 0.042 175.956 175.900 0.024 0.000 1.180 139 Y CA -0.518 57.599 58.100 0.028 0.000 1.244 139 Y CB 0.433 38.908 38.460 0.025 0.000 1.125 139 Y HN -0.094 nan 8.280 nan 0.000 0.524 140 M N 2.003 121.669 119.600 0.111 0.000 2.131 140 M HA 0.327 4.808 4.480 0.001 0.000 0.345 140 M C -2.688 173.642 176.300 0.051 0.000 1.060 140 M CA -1.807 53.538 55.300 0.077 0.000 1.011 140 M CB 0.790 33.427 32.600 0.062 0.000 1.328 140 M HN -0.153 nan 8.290 nan 0.000 0.396 141 P HA 0.089 nan 4.420 nan 0.000 0.268 141 P C 0.075 177.400 177.300 0.042 0.000 1.205 141 P CA 0.401 63.527 63.100 0.042 0.000 0.771 141 P CB 0.437 32.164 31.700 0.044 0.000 0.858 142 N N 0.472 119.202 118.700 0.050 0.000 2.782 142 N HA -0.144 4.597 4.740 0.001 0.000 0.251 142 N C -1.056 174.533 175.510 0.132 0.000 1.101 142 N CA 0.466 53.564 53.050 0.079 0.000 0.764 142 N CB -1.351 37.186 38.487 0.083 0.000 1.122 142 N HN 0.097 nan 8.380 nan 0.000 0.561 143 V N 1.229 121.202 119.914 0.098 0.000 2.385 143 V HA 0.240 4.361 4.120 0.001 0.000 0.269 143 V C 0.543 176.726 176.094 0.148 0.000 1.043 143 V CA -0.092 62.288 62.300 0.133 0.000 0.906 143 V CB 1.215 33.068 31.823 0.050 0.000 0.995 143 V HN 0.096 nan 8.190 nan 0.000 0.467 144 K N 4.216 124.758 120.400 0.236 0.000 2.182 144 K HA 0.785 5.105 4.320 0.001 0.000 0.262 144 K C -1.149 175.427 176.600 -0.040 0.000 0.957 144 K CA -0.639 55.670 56.287 0.038 0.000 0.842 144 K CB 2.326 34.789 32.500 -0.061 0.000 1.099 144 K HN 0.411 nan 8.250 nan 0.000 0.438 145 V N 1.241 121.105 119.914 -0.083 0.000 2.735 145 V HA 0.746 4.867 4.120 0.001 0.000 0.310 145 V C -0.898 175.093 176.094 -0.172 0.000 1.061 145 V CA -0.922 61.282 62.300 -0.160 0.000 0.913 145 V CB 1.787 33.513 31.823 -0.162 0.000 1.005 145 V HN 0.938 nan 8.190 nan 0.000 0.428 146 A N 3.230 125.881 122.820 -0.282 0.000 2.449 146 A HA 0.907 5.228 4.320 0.001 0.000 0.302 146 A C -1.297 175.918 177.584 -0.614 0.000 1.048 146 A CA -0.592 51.192 52.037 -0.421 0.000 0.708 146 A CB 2.066 20.746 19.000 -0.534 0.000 1.274 146 A HN 0.680 nan 8.150 nan 0.000 0.410 147 V N 1.798 121.389 119.914 -0.540 0.000 2.417 147 V HA 0.466 4.586 4.120 0.001 0.000 0.291 147 V C -1.045 174.830 176.094 -0.364 0.000 1.024 147 V CA -0.044 61.965 62.300 -0.484 0.000 0.861 147 V CB 0.848 32.355 31.823 -0.526 0.000 0.985 147 V HN 0.732 nan 8.190 nan 0.000 0.436 148 F N 4.667 124.610 119.950 -0.012 0.000 2.449 148 F HA 0.372 4.899 4.527 0.001 0.000 0.344 148 F C 0.573 176.390 175.800 0.028 0.000 1.180 148 F CA -0.339 57.673 58.000 0.019 0.000 1.209 148 F CB 0.876 39.871 39.000 -0.009 0.000 1.440 148 F HN 0.460 nan 8.300 nan 0.000 0.526 149 F N 1.232 121.230 119.950 0.080 0.000 2.749 149 F HA 0.426 4.953 4.527 0.001 0.000 0.300 149 F C 1.078 176.918 175.800 0.067 0.000 1.103 149 F CA 0.249 58.266 58.000 0.027 0.000 1.342 149 F CB 0.823 39.795 39.000 -0.046 0.000 1.098 149 F HN 0.350 nan 8.300 nan 0.000 0.586 150 G N 0.619 109.514 108.800 0.158 0.000 2.244 150 G HA2 0.286 4.247 3.960 0.001 0.000 0.236 150 G HA3 0.286 4.247 3.960 0.001 0.000 0.236 150 G C -0.414 174.567 174.900 0.135 0.000 1.632 150 G CA -0.505 44.647 45.100 0.087 0.000 1.231 150 G HN 0.557 nan 8.290 nan 0.000 0.635 151 G N 0.496 109.367 108.800 0.118 0.000 2.452 151 G HA2 0.719 4.679 3.960 0.001 0.000 0.324 151 G HA3 0.719 4.679 3.960 0.001 0.000 0.324 151 G C 0.431 175.367 174.900 0.060 0.000 1.214 151 G CA -1.022 44.142 45.100 0.108 0.000 0.947 151 G HN 0.748 nan 8.290 nan 0.000 0.478 152 L N 1.241 122.493 121.223 0.048 0.000 2.529 152 L HA 0.229 4.569 4.340 0.001 0.000 0.287 152 L C 1.112 177.995 176.870 0.021 0.000 1.241 152 L CA 0.581 55.438 54.840 0.028 0.000 0.857 152 L CB 0.773 42.847 42.059 0.025 0.000 1.113 152 L HN 0.816 nan 8.230 nan 0.000 0.504 153 S N 2.038 117.742 115.700 0.006 0.000 3.373 153 S HA -0.140 4.330 4.470 0.001 0.000 0.728 153 S C 0.347 174.936 174.600 -0.018 0.000 0.612 153 S CA 0.283 58.481 58.200 -0.004 0.000 1.473 153 S CB -0.667 62.535 63.200 0.004 0.000 0.990 153 S HN 0.686 nan 8.310 nan 0.000 0.936 154 I N 4.503 125.051 120.570 -0.037 0.000 2.928 154 I HA -0.025 4.146 4.170 0.001 0.000 0.266 154 I C 1.953 178.019 176.117 -0.085 0.000 1.234 154 I CA 0.636 61.892 61.300 -0.073 0.000 1.483 154 I CB -0.149 37.806 38.000 -0.076 0.000 1.097 154 I HN 0.542 nan 8.210 nan 0.000 0.455 155 K N 1.277 121.645 120.400 -0.052 0.000 2.103 155 K HA -0.197 4.124 4.320 0.001 0.000 0.207 155 K C 1.885 178.460 176.600 -0.042 0.000 1.048 155 K CA 1.340 57.600 56.287 -0.045 0.000 0.930 155 K CB -0.357 32.128 32.500 -0.025 0.000 0.716 155 K HN 0.426 nan 8.250 nan 0.000 0.444 156 K N 0.741 121.125 120.400 -0.026 0.000 2.097 156 K HA -0.138 4.183 4.320 0.001 0.000 0.206 156 K C 1.641 178.234 176.600 -0.012 0.000 1.049 156 K CA 1.493 57.779 56.287 -0.000 0.000 0.933 156 K CB -0.062 32.456 32.500 0.030 0.000 0.717 156 K HN 0.092 nan 8.250 nan 0.000 0.442 157 D N 0.885 121.225 120.400 -0.100 0.000 2.144 157 D HA -0.120 4.521 4.640 0.001 0.000 0.200 157 D C 1.693 177.820 176.300 -0.287 0.000 0.978 157 D CA 1.057 54.875 54.000 -0.304 0.000 0.833 157 D CB -0.088 40.289 40.800 -0.705 0.000 0.961 157 D HN 0.285 nan 8.370 nan 0.000 0.470 158 E N 0.608 120.689 120.200 -0.197 0.000 2.110 158 E HA -0.196 4.155 4.350 0.001 0.000 0.193 158 E C 1.954 178.521 176.600 -0.055 0.000 0.988 158 E CA 0.778 57.102 56.400 -0.127 0.000 0.804 158 E CB -0.037 29.607 29.700 -0.092 0.000 0.745 158 E HN 0.399 nan 8.360 nan 0.000 0.458 159 E N 0.811 120.993 120.200 -0.030 0.000 2.077 159 E HA -0.176 4.175 4.350 0.001 0.000 0.193 159 E C 2.094 178.711 176.600 0.029 0.000 0.989 159 E CA 1.047 57.448 56.400 0.002 0.000 0.800 159 E CB 0.175 29.880 29.700 0.010 0.000 0.746 159 E HN 0.039 nan 8.360 nan 0.000 0.452 160 V N 1.153 121.105 119.914 0.064 0.000 2.343 160 V HA -0.254 3.867 4.120 0.001 0.000 0.247 160 V C 2.437 178.599 176.094 0.113 0.000 1.051 160 V CA 1.503 63.876 62.300 0.121 0.000 1.036 160 V CB -0.393 31.585 31.823 0.259 0.000 0.654 160 V HN 0.342 nan 8.190 nan 0.000 0.451 161 L N -0.494 120.795 121.223 0.110 0.000 2.131 161 L HA -0.179 4.162 4.340 0.001 0.000 0.210 161 L C 2.520 179.412 176.870 0.037 0.000 1.092 161 L CA 1.482 56.375 54.840 0.088 0.000 0.759 161 L CB -0.404 41.681 42.059 0.043 0.000 0.903 161 L HN 0.251 nan 8.230 nan 0.000 0.435 162 K N 0.216 120.628 120.400 0.019 0.000 2.098 162 K HA -0.056 4.264 4.320 0.001 0.000 0.203 162 K C 1.904 178.509 176.600 0.008 0.000 1.051 162 K CA 1.277 57.569 56.287 0.009 0.000 0.957 162 K CB 0.202 32.702 32.500 0.000 0.000 0.738 162 K HN 0.076 nan 8.250 nan 0.000 0.447 163 K N -1.042 119.365 120.400 0.012 0.000 2.334 163 K HA 0.109 4.429 4.320 0.001 0.000 0.195 163 K C 0.181 176.784 176.600 0.005 0.000 1.045 163 K CA 0.479 56.771 56.287 0.009 0.000 1.004 163 K CB 0.411 32.918 32.500 0.011 0.000 0.837 163 K HN -0.034 nan 8.250 nan 0.000 0.510 164 N N 0.655 119.359 118.700 0.007 0.000 2.651 164 N HA 0.034 4.775 4.740 0.001 0.000 0.277 164 N C -1.528 173.967 175.510 -0.025 0.000 1.787 164 N CA -0.401 52.643 53.050 -0.009 0.000 0.818 164 N CB 0.267 38.755 38.487 0.001 0.000 1.316 164 N HN 0.050 nan 8.380 nan 0.000 0.503 165 C N 3.135 122.414 119.300 -0.034 0.000 2.419 165 C HA 0.147 4.608 4.460 0.001 0.000 0.398 165 C C -1.636 173.266 174.990 -0.146 0.000 1.498 165 C CA -0.765 58.224 59.018 -0.048 0.000 1.494 165 C CB -0.512 27.201 27.740 -0.044 0.000 2.485 165 C HN 0.490 nan 8.230 nan 0.000 0.608 166 P HA 0.205 nan 4.420 nan 0.000 0.276 166 P C 0.242 177.407 177.300 -0.225 0.000 1.252 166 P CA 0.077 63.063 63.100 -0.190 0.000 0.802 166 P CB 0.604 32.227 31.700 -0.128 0.000 1.035 167 H N 0.006 119.043 119.070 -0.056 0.000 2.486 167 H HA 0.307 4.863 4.556 0.001 0.000 0.287 167 H C 0.589 175.867 175.328 -0.083 0.000 1.010 167 H CA 0.755 56.773 56.048 -0.050 0.000 1.324 167 H CB 0.452 30.183 29.762 -0.051 0.000 1.446 167 H HN 0.272 nan 8.280 nan 0.000 0.537 168 I N 1.444 121.981 120.570 -0.055 0.000 2.436 168 I HA 0.215 4.385 4.170 0.001 0.000 0.289 168 I C -0.684 175.303 176.117 -0.217 0.000 1.010 168 I CA -0.591 60.590 61.300 -0.198 0.000 1.098 168 I CB 2.838 40.538 38.000 -0.500 0.000 1.266 168 I HN -0.290 nan 8.210 nan 0.000 0.434 169 V N 7.038 126.855 119.914 -0.162 0.000 2.495 169 V HA 0.511 4.632 4.120 0.001 0.000 0.298 169 V C -0.294 175.704 176.094 -0.161 0.000 1.031 169 V CA -0.664 61.522 62.300 -0.190 0.000 0.871 169 V CB 2.201 33.989 31.823 -0.058 0.000 0.988 169 V HN 0.398 nan 8.190 nan 0.000 0.432 170 V N 3.719 123.508 119.914 -0.210 0.000 2.487 170 V HA 1.015 5.136 4.120 0.001 0.000 0.298 170 V C 0.447 176.490 176.094 -0.084 0.000 1.028 170 V CA 0.164 62.394 62.300 -0.117 0.000 0.860 170 V CB 1.280 33.040 31.823 -0.106 0.000 0.991 170 V HN 1.103 nan 8.190 nan 0.000 0.427 171 G N 1.991 110.803 108.800 0.019 0.000 2.490 171 G HA2 0.536 4.497 3.960 0.001 0.000 0.308 171 G HA3 0.536 4.497 3.960 0.001 0.000 0.308 171 G C -1.128 173.758 174.900 -0.023 0.000 1.286 171 G CA -0.186 44.966 45.100 0.086 0.000 0.825 171 G HN 0.611 nan 8.290 nan 0.000 0.479 172 T N 0.502 114.868 114.554 -0.313 0.000 2.829 172 T HA 0.570 4.921 4.350 0.001 0.000 0.282 172 T C -1.291 173.282 174.700 -0.211 0.000 0.990 172 T CA -1.485 60.321 62.100 -0.490 0.000 1.028 172 T CB 1.588 69.818 68.868 -1.064 0.000 0.951 172 T HN 0.104 nan 8.240 nan 0.000 0.460 173 P HA -0.143 nan 4.420 nan 0.000 0.217 173 P C 1.505 178.782 177.300 -0.038 0.000 1.162 173 P CA 1.637 64.712 63.100 -0.041 0.000 0.901 173 P CB -0.144 31.552 31.700 -0.008 0.000 0.793 174 G N -0.567 108.193 108.800 -0.066 0.000 2.491 174 G HA2 -0.318 3.643 3.960 0.001 0.000 0.218 174 G HA3 -0.318 3.643 3.960 0.001 0.000 0.218 174 G C 1.826 176.694 174.900 -0.052 0.000 1.180 174 G CA 1.236 46.306 45.100 -0.051 0.000 0.774 174 G HN 0.180 nan 8.290 nan 0.000 0.562 175 R N 0.467 120.919 120.500 -0.080 0.000 2.075 175 R HA 0.055 4.396 4.340 0.001 0.000 0.232 175 R C 2.513 178.789 176.300 -0.041 0.000 1.126 175 R CA 0.839 56.901 56.100 -0.064 0.000 0.963 175 R CB -0.688 29.575 30.300 -0.062 0.000 0.858 175 R HN 0.329 nan 8.270 nan 0.000 0.435 176 I N 0.805 121.368 120.570 -0.011 0.000 2.163 176 I HA -0.239 3.932 4.170 0.001 0.000 0.243 176 I C 2.126 178.254 176.117 0.019 0.000 1.085 176 I CA 0.983 62.302 61.300 0.030 0.000 1.347 176 I CB -1.193 36.835 38.000 0.046 0.000 1.044 176 I HN 0.236 nan 8.210 nan 0.000 0.408 177 L N 1.498 122.731 121.223 0.017 0.000 2.046 177 L HA -0.110 4.230 4.340 0.001 0.000 0.208 177 L C 2.581 179.453 176.870 0.003 0.000 1.077 177 L CA 2.177 57.032 54.840 0.025 0.000 0.747 177 L CB -0.934 41.144 42.059 0.030 0.000 0.896 177 L HN 0.182 nan 8.230 nan 0.000 0.432 178 A N -0.450 122.360 122.820 -0.017 0.000 1.883 178 A HA -0.182 4.138 4.320 0.001 0.000 0.217 178 A C 2.261 179.819 177.584 -0.043 0.000 1.186 178 A CA 2.094 54.113 52.037 -0.030 0.000 0.624 178 A CB -0.947 18.028 19.000 -0.042 0.000 0.822 178 A HN 0.514 nan 8.150 nan 0.000 0.444 179 L N -0.918 120.267 121.223 -0.064 0.000 2.093 179 L HA -0.160 4.181 4.340 0.001 0.000 0.208 179 L C 3.058 179.902 176.870 -0.043 0.000 1.085 179 L CA 0.946 55.734 54.840 -0.088 0.000 0.755 179 L CB -0.526 41.442 42.059 -0.153 0.000 0.904 179 L HN 0.440 nan 8.230 nan 0.000 0.435 180 A N 0.183 122.995 122.820 -0.014 0.000 1.873 180 A HA -0.173 4.147 4.320 0.001 0.000 0.215 180 A C 2.401 179.984 177.584 -0.002 0.000 1.186 180 A CA 1.284 53.324 52.037 0.005 0.000 0.616 180 A CB -0.423 18.595 19.000 0.029 0.000 0.823 180 A HN 0.284 nan 8.150 nan 0.000 0.442 181 R N 0.304 120.803 120.500 -0.003 0.000 2.096 181 R HA -0.134 4.207 4.340 0.001 0.000 0.235 181 R C 1.560 177.853 176.300 -0.011 0.000 1.127 181 R CA 1.545 57.643 56.100 -0.004 0.000 0.968 181 R CB -0.461 29.838 30.300 -0.002 0.000 0.861 181 R HN 0.924 nan 8.270 nan 0.000 0.440 182 N N 0.475 119.163 118.700 -0.020 0.000 2.383 182 N HA -0.008 4.733 4.740 0.001 0.000 0.192 182 N C -0.164 175.333 175.510 -0.022 0.000 1.141 182 N CA 0.031 53.068 53.050 -0.023 0.000 0.851 182 N CB 0.311 38.779 38.487 -0.032 0.000 0.976 182 N HN -0.008 nan 8.380 nan 0.000 0.465 183 K N -1.249 119.140 120.400 -0.018 0.000 3.500 183 K HA -0.170 4.151 4.320 0.001 0.000 0.313 183 K C 0.655 177.246 176.600 -0.015 0.000 1.338 183 K CA 0.780 57.059 56.287 -0.014 0.000 0.963 183 K CB -1.586 30.907 32.500 -0.011 0.000 1.267 183 K HN 0.199 nan 8.250 nan 0.000 0.448 184 S N 0.257 115.939 115.700 -0.030 0.000 2.383 184 S HA -0.070 4.400 4.470 0.001 0.000 0.227 184 S C 0.625 175.213 174.600 -0.021 0.000 1.026 184 S CA 0.742 58.919 58.200 -0.038 0.000 0.981 184 S CB 0.041 63.194 63.200 -0.079 0.000 0.818 184 S HN 0.319 nan 8.310 nan 0.000 0.472 185 L N 3.211 124.425 121.223 -0.015 0.000 2.262 185 L HA 0.477 4.817 4.340 0.001 0.000 0.288 185 L C -0.622 176.266 176.870 0.031 0.000 1.035 185 L CA -0.469 54.384 54.840 0.023 0.000 0.820 185 L CB 0.609 42.686 42.059 0.030 0.000 1.204 185 L HN -0.102 nan 8.230 nan 0.000 0.424 186 N N 5.136 123.864 118.700 0.047 0.000 2.408 186 N HA 0.184 4.925 4.740 0.001 0.000 0.257 186 N C 0.152 175.684 175.510 0.037 0.000 1.064 186 N CA -0.024 53.047 53.050 0.035 0.000 0.952 186 N CB 0.827 39.353 38.487 0.065 0.000 1.093 186 N HN 0.794 nan 8.380 nan 0.000 0.490 187 L N 3.265 124.488 121.223 0.000 0.000 2.667 187 L HA 0.196 4.537 4.340 0.001 0.000 0.232 187 L C 1.435 178.262 176.870 -0.071 0.000 1.138 187 L CA 0.082 54.926 54.840 0.006 0.000 0.921 187 L CB 0.146 42.225 42.059 0.034 0.000 1.180 187 L HN 0.384 nan 8.230 nan 0.000 0.487 188 K N -0.478 119.802 120.400 -0.201 0.000 2.555 188 K HA -0.001 4.320 4.320 0.001 0.000 0.193 188 K C 0.707 177.019 176.600 -0.480 0.000 1.032 188 K CA 0.548 56.621 56.287 -0.356 0.000 1.004 188 K CB 0.077 32.310 32.500 -0.445 0.000 0.804 188 K HN 0.403 nan 8.250 nan 0.000 0.496 189 H N -0.214 118.863 119.070 0.011 0.000 2.923 189 H HA 0.154 4.711 4.556 0.001 0.000 0.268 189 H C 0.138 175.485 175.328 0.031 0.000 1.148 189 H CA -0.437 55.622 56.048 0.019 0.000 1.146 189 H CB 0.614 30.395 29.762 0.033 0.000 1.607 189 H HN -0.031 nan 8.280 nan 0.000 0.566 190 I N 2.203 122.834 120.570 0.101 0.000 2.662 190 I HA -0.095 4.076 4.170 0.001 0.000 0.285 190 I C 1.178 177.323 176.117 0.048 0.000 1.161 190 I CA 0.504 61.866 61.300 0.104 0.000 1.415 190 I CB 0.818 38.889 38.000 0.119 0.000 1.385 190 I HN -0.010 nan 8.210 nan 0.000 0.552 191 K N 5.329 125.745 120.400 0.027 0.000 2.373 191 K HA 0.198 4.518 4.320 0.001 0.000 0.200 191 K C -0.026 176.241 176.600 -0.555 0.000 1.054 191 K CA 0.314 56.480 56.287 -0.202 0.000 1.065 191 K CB 0.549 32.942 32.500 -0.180 0.000 0.886 191 K HN 0.542 nan 8.250 nan 0.000 0.546 192 H N -0.708 118.439 119.070 0.130 0.000 3.018 192 H HA 0.214 4.771 4.556 0.001 0.000 0.334 192 H C -1.530 173.909 175.328 0.185 0.000 0.983 192 H CA -0.706 55.432 56.048 0.151 0.000 1.363 192 H CB 0.992 30.831 29.762 0.129 0.000 1.668 192 H HN -0.126 nan 8.280 nan 0.000 0.513 193 F N 4.586 124.611 119.950 0.126 0.000 2.375 193 F HA 0.497 5.024 4.527 0.001 0.000 0.361 193 F C -0.939 174.906 175.800 0.074 0.000 1.117 193 F CA -0.593 57.468 58.000 0.101 0.000 1.037 193 F CB 0.472 39.554 39.000 0.137 0.000 1.192 193 F HN 0.352 nan 8.300 nan 0.000 0.452 194 I N 6.868 127.296 120.570 -0.238 0.000 2.498 194 I HA 0.406 4.576 4.170 0.001 0.000 0.290 194 I C -1.140 174.763 176.117 -0.358 0.000 1.032 194 I CA -0.700 60.459 61.300 -0.236 0.000 1.073 194 I CB 2.050 39.825 38.000 -0.375 0.000 1.251 194 I HN 0.385 nan 8.210 nan 0.000 0.426 195 L N 4.835 125.936 121.223 -0.204 0.000 2.362 195 L HA 0.578 4.919 4.340 0.001 0.000 0.275 195 L C -1.072 175.783 176.870 -0.027 0.000 0.998 195 L CA -0.583 54.165 54.840 -0.152 0.000 0.820 195 L CB 1.943 43.931 42.059 -0.118 0.000 1.270 195 L HN 0.502 nan 8.230 nan 0.000 0.415 196 D N 1.990 122.389 120.400 -0.002 0.000 2.342 196 D HA 0.255 4.896 4.640 0.001 0.000 0.243 196 D C -0.118 176.259 176.300 0.127 0.000 1.019 196 D CA -0.127 53.950 54.000 0.128 0.000 0.864 196 D CB 1.629 42.518 40.800 0.149 0.000 1.315 196 D HN 0.598 nan 8.370 nan 0.000 0.468 197 E N 1.058 121.349 120.200 0.152 0.000 2.513 197 E HA -0.271 4.080 4.350 0.001 0.000 0.257 197 E C 1.306 177.953 176.600 0.079 0.000 1.098 197 E CA 0.513 56.987 56.400 0.123 0.000 0.752 197 E CB -2.033 27.759 29.700 0.154 0.000 1.324 197 E HN 0.650 nan 8.360 nan 0.000 0.403 198 C N -0.606 118.735 119.300 0.069 0.000 2.411 198 C HA -0.190 4.271 4.460 0.001 0.000 0.279 198 C C 2.311 177.301 174.990 -0.001 0.000 1.288 198 C CA 1.131 60.159 59.018 0.017 0.000 1.764 198 C CB -0.519 27.221 27.740 -0.000 0.000 1.974 198 C HN 0.651 nan 8.230 nan 0.000 0.498 199 D N 1.398 121.807 120.400 0.014 0.000 2.117 199 D HA -0.164 4.476 4.640 0.001 0.000 0.198 199 D C 1.770 178.045 176.300 -0.042 0.000 0.982 199 D CA 1.313 55.312 54.000 -0.002 0.000 0.828 199 D CB -0.559 40.249 40.800 0.014 0.000 0.967 199 D HN 0.373 nan 8.370 nan 0.000 0.464 200 K N 0.238 120.594 120.400 -0.073 0.000 2.152 200 K HA -0.028 4.293 4.320 0.001 0.000 0.206 200 K C 2.311 178.769 176.600 -0.236 0.000 1.048 200 K CA 0.833 56.995 56.287 -0.209 0.000 0.933 200 K CB -0.346 31.954 32.500 -0.333 0.000 0.721 200 K HN 0.408 nan 8.250 nan 0.000 0.447 201 M N 0.073 119.607 119.600 -0.110 0.000 2.160 201 M HA -0.021 4.459 4.480 0.001 0.000 0.264 201 M C 2.167 178.452 176.300 -0.026 0.000 1.073 201 M CA 1.280 56.554 55.300 -0.043 0.000 1.142 201 M CB -0.275 32.327 32.600 0.003 0.000 1.358 201 M HN -0.047 nan 8.290 nan 0.000 0.422 202 L N 0.364 121.572 121.223 -0.024 0.000 2.313 202 L HA -0.102 4.239 4.340 0.001 0.000 0.214 202 L C 2.431 179.307 176.870 0.009 0.000 1.119 202 L CA 0.782 55.624 54.840 0.004 0.000 0.809 202 L CB -0.752 41.312 42.059 0.009 0.000 0.933 202 L HN 0.424 nan 8.230 nan 0.000 0.449 203 E N 0.461 120.653 120.200 -0.013 0.000 2.347 203 E HA -0.142 4.208 4.350 0.001 0.000 0.196 203 E C 0.471 177.066 176.600 -0.009 0.000 1.008 203 E CA 0.299 56.693 56.400 -0.011 0.000 0.852 203 E CB 0.005 29.691 29.700 -0.023 0.000 0.783 203 E HN 0.534 nan 8.360 nan 0.000 0.505 204 Q N 1.024 120.816 119.800 -0.013 0.000 2.331 204 Q HA 0.165 4.506 4.340 0.001 0.000 0.257 204 Q C 0.538 176.547 176.000 0.016 0.000 0.957 204 Q CA -0.448 55.355 55.803 -0.000 0.000 0.923 204 Q CB 1.815 30.552 28.738 -0.002 0.000 1.212 204 Q HN 0.163 nan 8.270 nan 0.000 0.443 205 L N 4.173 125.407 121.223 0.018 0.000 2.051 205 L HA -0.285 4.055 4.340 0.001 0.000 0.214 205 L C 1.716 178.604 176.870 0.030 0.000 1.076 205 L CA 2.439 57.294 54.840 0.024 0.000 0.758 205 L CB -0.272 41.798 42.059 0.018 0.000 0.890 205 L HN 0.766 nan 8.230 nan 0.000 0.433 206 D N -1.225 119.192 120.400 0.029 0.000 2.123 206 D HA -0.288 4.353 4.640 0.001 0.000 0.200 206 D C 2.178 178.501 176.300 0.038 0.000 0.976 206 D CA 1.816 55.835 54.000 0.031 0.000 0.831 206 D CB -0.674 40.143 40.800 0.028 0.000 0.974 206 D HN 0.518 nan 8.370 nan 0.000 0.469 207 M N -0.091 119.532 119.600 0.040 0.000 2.200 207 M HA -0.045 4.435 4.480 0.001 0.000 0.265 207 M C 2.484 178.816 176.300 0.054 0.000 1.066 207 M CA 0.883 56.210 55.300 0.045 0.000 1.127 207 M CB 0.128 32.757 32.600 0.048 0.000 1.379 207 M HN -0.093 nan 8.290 nan 0.000 0.420 208 R N -0.006 120.527 120.500 0.055 0.000 2.080 208 R HA -0.168 4.172 4.340 0.001 0.000 0.236 208 R C 2.156 178.523 176.300 0.111 0.000 1.137 208 R CA 1.592 57.742 56.100 0.084 0.000 0.943 208 R CB -0.165 30.183 30.300 0.081 0.000 0.846 208 R HN 0.296 nan 8.270 nan 0.000 0.431 209 R N 0.762 121.311 120.500 0.082 0.000 2.091 209 R HA -0.129 4.212 4.340 0.001 0.000 0.238 209 R C 1.792 178.149 176.300 0.095 0.000 1.136 209 R CA 1.616 57.764 56.100 0.080 0.000 0.959 209 R CB -0.746 29.586 30.300 0.053 0.000 0.856 209 R HN 0.379 nan 8.270 nan 0.000 0.437 210 D N 0.106 120.555 120.400 0.083 0.000 2.097 210 D HA -0.106 4.534 4.640 0.001 0.000 0.195 210 D C 2.022 178.400 176.300 0.132 0.000 0.989 210 D CA 0.900 54.951 54.000 0.085 0.000 0.827 210 D CB -0.195 40.638 40.800 0.056 0.000 0.966 210 D HN -0.052 nan 8.370 nan 0.000 0.456 211 V N 0.715 120.716 119.914 0.144 0.000 2.392 211 V HA -0.265 3.855 4.120 0.001 0.000 0.249 211 V C 2.371 178.661 176.094 0.328 0.000 1.059 211 V CA 1.649 64.078 62.300 0.215 0.000 1.051 211 V CB -0.480 31.415 31.823 0.121 0.000 0.658 211 V HN 0.247 nan 8.190 nan 0.000 0.455 212 Q N -0.515 119.461 119.800 0.294 0.000 2.079 212 Q HA -0.232 4.108 4.340 0.001 0.000 0.200 212 Q C 2.352 178.504 176.000 0.255 0.000 0.974 212 Q CA 1.698 57.688 55.803 0.312 0.000 0.840 212 Q CB -0.151 28.693 28.738 0.177 0.000 0.898 212 Q HN 0.699 nan 8.270 nan 0.000 0.430 213 E N 0.710 121.020 120.200 0.184 0.000 2.106 213 E HA -0.170 4.181 4.350 0.001 0.000 0.192 213 E C 1.871 178.569 176.600 0.164 0.000 0.984 213 E CA 0.675 57.160 56.400 0.141 0.000 0.806 213 E CB 0.053 29.811 29.700 0.097 0.000 0.750 213 E HN 0.328 nan 8.360 nan 0.000 0.458 214 I N 0.287 120.984 120.570 0.212 0.000 2.202 214 I HA -0.237 3.933 4.170 0.001 0.000 0.242 214 I C 2.230 178.505 176.117 0.264 0.000 1.091 214 I CA 0.816 62.259 61.300 0.238 0.000 1.368 214 I CB -0.315 37.863 38.000 0.297 0.000 1.058 214 I HN 0.168 nan 8.210 nan 0.000 0.410 215 F N 2.222 122.245 119.950 0.122 0.000 2.091 215 F HA -0.311 4.217 4.527 0.001 0.000 0.299 215 F C 2.682 178.445 175.800 -0.061 0.000 1.103 215 F CA 1.956 59.871 58.000 -0.142 0.000 1.228 215 F CB -0.245 38.682 39.000 -0.122 0.000 0.984 215 F HN -0.097 nan 8.300 nan 0.000 0.477 216 R N 0.532 121.134 120.500 0.169 0.000 2.200 216 R HA -0.146 4.195 4.340 0.001 0.000 0.234 216 R C 1.687 177.979 176.300 -0.013 0.000 1.127 216 R CA 1.890 58.039 56.100 0.081 0.000 0.989 216 R CB -0.696 29.674 30.300 0.116 0.000 0.869 216 R HN 0.434 nan 8.270 nan 0.000 0.459 217 M N 0.388 119.981 119.600 -0.012 0.000 2.556 217 M HA 0.061 4.541 4.480 0.001 0.000 0.245 217 M C 0.327 176.579 176.300 -0.079 0.000 1.128 217 M CA 0.646 55.928 55.300 -0.030 0.000 1.069 217 M CB 0.221 32.828 32.600 0.012 0.000 1.469 217 M HN 0.172 nan 8.290 nan 0.000 0.494 218 T N -1.587 112.880 114.554 -0.145 0.000 2.927 218 T HA 0.482 4.832 4.350 0.001 0.000 0.281 218 T C -2.664 171.913 174.700 -0.205 0.000 0.998 218 T CA -1.969 60.029 62.100 -0.169 0.000 1.019 218 T CB 1.020 69.770 68.868 -0.196 0.000 1.061 218 T HN -0.157 nan 8.240 nan 0.000 0.518 219 P HA 0.204 nan 4.420 nan 0.000 0.269 219 P C 0.508 177.764 177.300 -0.073 0.000 1.215 219 P CA -0.225 62.792 63.100 -0.137 0.000 0.780 219 P CB 0.320 31.963 31.700 -0.095 0.000 0.898 220 H N -0.280 118.696 119.070 -0.156 0.000 2.403 220 H HA -0.065 4.492 4.556 0.001 0.000 0.298 220 H C 0.588 175.859 175.328 -0.095 0.000 1.059 220 H CA 0.333 56.300 56.048 -0.136 0.000 1.363 220 H CB 0.364 30.076 29.762 -0.082 0.000 1.410 220 H HN 0.396 nan 8.280 nan 0.000 0.528 221 E N 2.106 122.337 120.200 0.052 0.000 1.814 221 E HA 0.074 4.425 4.350 0.001 0.000 0.264 221 E C -0.740 175.843 176.600 -0.028 0.000 1.179 221 E CA -0.261 56.146 56.400 0.011 0.000 0.972 221 E CB -0.262 29.441 29.700 0.005 0.000 1.077 221 E HN 0.436 nan 8.360 nan 0.000 0.417 222 K N 1.949 122.328 120.400 -0.035 0.000 2.579 222 K HA 0.314 4.634 4.320 0.001 0.000 0.284 222 K C -1.025 175.555 176.600 -0.033 0.000 0.990 222 K CA -1.108 55.134 56.287 -0.075 0.000 0.880 222 K CB 0.852 33.309 32.500 -0.071 0.000 1.488 222 K HN 0.199 nan 8.250 nan 0.000 0.425 223 Q N 1.577 121.338 119.800 -0.065 0.000 2.243 223 Q HA 0.416 4.757 4.340 0.001 0.000 0.252 223 Q C -1.387 174.706 176.000 0.156 0.000 0.909 223 Q CA -0.825 55.008 55.803 0.051 0.000 0.922 223 Q CB 1.618 30.415 28.738 0.100 0.000 1.215 223 Q HN 0.473 nan 8.270 nan 0.000 0.427 224 V N 5.681 125.703 119.914 0.179 0.000 2.444 224 V HA 0.498 4.619 4.120 0.001 0.000 0.294 224 V C -0.410 175.779 176.094 0.159 0.000 1.022 224 V CA -0.499 61.951 62.300 0.251 0.000 0.850 224 V CB 1.609 33.602 31.823 0.284 0.000 0.992 224 V HN 0.897 nan 8.190 nan 0.000 0.426 225 M N 5.726 125.413 119.600 0.146 0.000 2.457 225 M HA 0.680 5.161 4.480 0.001 0.000 0.300 225 M C -1.086 175.171 176.300 -0.071 0.000 1.141 225 M CA -0.353 54.949 55.300 0.003 0.000 0.901 225 M CB 2.689 35.373 32.600 0.140 0.000 1.687 225 M HN 0.467 nan 8.290 nan 0.000 0.449 226 M N 2.229 121.635 119.600 -0.324 0.000 2.457 226 M HA 0.666 5.146 4.480 0.001 0.000 0.300 226 M C -1.698 174.325 176.300 -0.461 0.000 1.141 226 M CA -0.356 54.819 55.300 -0.208 0.000 0.901 226 M CB 2.495 35.028 32.600 -0.112 0.000 1.687 226 M HN 0.508 nan 8.290 nan 0.000 0.449 227 F N -0.054 119.911 119.950 0.026 0.000 2.599 227 F HA 0.819 5.347 4.527 0.001 0.000 0.311 227 F C 0.005 175.850 175.800 0.075 0.000 1.076 227 F CA -0.757 57.288 58.000 0.075 0.000 0.937 227 F CB 2.286 41.375 39.000 0.149 0.000 1.282 227 F HN 0.541 nan 8.300 nan 0.000 0.460 228 S N -0.399 115.463 115.700 0.269 0.000 2.597 228 S HA 0.620 5.090 4.470 0.001 0.000 0.274 228 S C -0.083 174.618 174.600 0.168 0.000 1.132 228 S CA 0.078 58.389 58.200 0.186 0.000 0.835 228 S CB 1.186 64.463 63.200 0.129 0.000 1.092 228 S HN 0.938 nan 8.310 nan 0.000 0.457 229 A N 1.446 124.346 122.820 0.134 0.000 2.072 229 A HA 0.342 4.663 4.320 0.001 0.000 0.216 229 A C 0.931 178.578 177.584 0.105 0.000 1.156 229 A CA 1.471 53.577 52.037 0.116 0.000 0.701 229 A CB -0.476 18.580 19.000 0.094 0.000 0.816 229 A HN 1.402 nan 8.150 nan 0.000 0.458 230 T N -2.062 112.550 114.554 0.096 0.000 2.937 230 T HA 0.652 5.003 4.350 0.001 0.000 0.297 230 T C -0.981 173.764 174.700 0.075 0.000 0.991 230 T CA -0.445 61.702 62.100 0.078 0.000 0.990 230 T CB 1.022 69.922 68.868 0.053 0.000 0.991 230 T HN 0.066 nan 8.240 nan 0.000 0.440 231 L N 3.667 124.936 121.223 0.078 0.000 2.401 231 L HA 0.452 4.792 4.340 0.001 0.000 0.263 231 L C 0.818 177.683 176.870 -0.009 0.000 1.004 231 L CA -0.905 53.971 54.840 0.060 0.000 0.881 231 L CB 1.640 43.783 42.059 0.139 0.000 1.219 231 L HN 0.991 nan 8.230 nan 0.000 0.441 232 S N 1.590 117.281 115.700 -0.015 0.000 2.580 232 S HA 0.149 4.620 4.470 0.001 0.000 0.266 232 S C 1.172 175.727 174.600 -0.076 0.000 1.354 232 S CA -0.512 57.664 58.200 -0.040 0.000 1.008 232 S CB 1.095 64.280 63.200 -0.024 0.000 0.898 232 S HN 0.450 nan 8.310 nan 0.000 0.555 233 K N 1.132 121.479 120.400 -0.089 0.000 2.147 233 K HA -0.106 4.215 4.320 0.001 0.000 0.205 233 K C 2.045 178.601 176.600 -0.074 0.000 1.049 233 K CA 1.771 57.992 56.287 -0.110 0.000 0.936 233 K CB -0.614 31.829 32.500 -0.095 0.000 0.722 233 K HN 0.927 nan 8.250 nan 0.000 0.446 234 E N 0.365 120.537 120.200 -0.048 0.000 2.152 234 E HA -0.132 4.219 4.350 0.001 0.000 0.192 234 E C 1.716 178.304 176.600 -0.020 0.000 0.983 234 E CA 0.565 56.947 56.400 -0.031 0.000 0.818 234 E CB 0.052 29.739 29.700 -0.022 0.000 0.758 234 E HN 0.090 nan 8.360 nan 0.000 0.467 235 I N 0.674 121.234 120.570 -0.017 0.000 3.030 235 I HA -0.010 4.160 4.170 0.001 0.000 0.270 235 I C 1.919 178.045 176.117 0.014 0.000 1.211 235 I CA 0.473 61.774 61.300 0.003 0.000 1.479 235 I CB -0.035 37.969 38.000 0.007 0.000 1.105 235 I HN -0.018 nan 8.210 nan 0.000 0.447 236 R N 0.845 121.341 120.500 -0.006 0.000 2.083 236 R HA -0.149 4.192 4.340 0.001 0.000 0.237 236 R C -0.426 175.894 176.300 0.034 0.000 1.137 236 R CA 1.972 58.081 56.100 0.016 0.000 0.951 236 R CB -1.906 28.357 30.300 -0.063 0.000 0.851 236 R HN 0.347 nan 8.270 nan 0.000 0.434 237 P HA -0.092 nan 4.420 nan 0.000 0.218 237 P C 1.267 178.580 177.300 0.023 0.000 1.149 237 P CA 0.965 64.070 63.100 0.009 0.000 0.817 237 P CB 0.088 31.782 31.700 -0.011 0.000 0.785 238 V N -0.778 119.160 119.914 0.039 0.000 2.407 238 V HA -0.270 3.851 4.120 0.001 0.000 0.248 238 V C 2.445 178.651 176.094 0.186 0.000 1.055 238 V CA 1.896 64.243 62.300 0.079 0.000 1.049 238 V CB -1.446 30.426 31.823 0.082 0.000 0.662 238 V HN 0.217 nan 8.190 nan 0.000 0.455 239 C N -0.278 119.110 119.300 0.146 0.000 2.446 239 C HA -0.095 4.366 4.460 0.001 0.000 0.277 239 C C 2.828 177.940 174.990 0.202 0.000 1.275 239 C CA 0.607 59.722 59.018 0.163 0.000 1.727 239 C CB -1.149 26.636 27.740 0.075 0.000 2.010 239 C HN 0.484 nan 8.230 nan 0.000 0.486 240 R N 1.078 121.646 120.500 0.113 0.000 2.193 240 R HA -0.101 4.240 4.340 0.001 0.000 0.229 240 R C 2.008 178.321 176.300 0.021 0.000 1.110 240 R CA 0.906 57.047 56.100 0.069 0.000 0.988 240 R CB -0.233 30.094 30.300 0.045 0.000 0.871 240 R HN 0.628 nan 8.270 nan 0.000 0.458 241 K N -0.250 120.133 120.400 -0.027 0.000 2.360 241 K HA -0.106 4.215 4.320 0.001 0.000 0.201 241 K C 0.913 177.263 176.600 -0.416 0.000 1.046 241 K CA 1.026 57.171 56.287 -0.237 0.000 0.945 241 K CB 0.041 32.324 32.500 -0.363 0.000 0.750 241 K HN 0.150 nan 8.250 nan 0.000 0.464 242 F N 0.088 119.871 119.950 -0.278 0.000 2.727 242 F HA 0.232 4.760 4.527 0.001 0.000 0.302 242 F C 0.794 176.500 175.800 -0.156 0.000 1.097 242 F CA -0.057 57.660 58.000 -0.472 0.000 1.330 242 F CB 0.020 38.654 39.000 -0.610 0.000 1.084 242 F HN -0.147 nan 8.300 nan 0.000 0.578 243 M N -0.600 119.045 119.600 0.076 0.000 2.777 243 M HA 0.423 4.903 4.480 0.001 0.000 0.307 243 M C -0.762 175.560 176.300 0.037 0.000 1.228 243 M CA -0.618 54.730 55.300 0.080 0.000 0.871 243 M CB 1.877 34.517 32.600 0.067 0.000 1.721 243 M HN -0.206 nan 8.290 nan 0.000 0.487 244 Q N 1.056 120.878 119.800 0.038 0.000 2.339 244 Q HA 0.190 4.531 4.340 0.001 0.000 0.268 244 Q C -1.225 174.784 176.000 0.014 0.000 1.027 244 Q CA -0.539 55.275 55.803 0.017 0.000 0.759 244 Q CB 1.324 30.073 28.738 0.018 0.000 1.244 244 Q HN 0.677 nan 8.270 nan 0.000 0.464 245 D N 3.089 123.494 120.400 0.007 0.000 2.859 245 D HA -0.147 4.494 4.640 0.001 0.000 0.215 245 D C -2.152 174.151 176.300 0.005 0.000 1.253 245 D CA 0.180 54.183 54.000 0.006 0.000 0.673 245 D CB 0.124 40.926 40.800 0.004 0.000 0.941 245 D HN 0.262 nan 8.370 nan 0.000 0.394 246 P HA 0.070 nan 4.420 nan 0.000 0.276 246 P C 0.188 177.472 177.300 -0.026 0.000 1.244 246 P CA -0.761 62.334 63.100 -0.009 0.000 0.801 246 P CB 0.830 32.525 31.700 -0.009 0.000 1.006 247 M N 1.854 121.425 119.600 -0.047 0.000 2.217 247 M HA 0.165 4.646 4.480 0.001 0.000 0.354 247 M C -0.393 175.832 176.300 -0.126 0.000 1.225 247 M CA 0.432 55.691 55.300 -0.069 0.000 1.137 247 M CB 0.151 32.710 32.600 -0.068 0.000 1.576 247 M HN 0.370 nan 8.290 nan 0.000 0.461 248 E N 4.796 124.903 120.200 -0.156 0.000 2.266 248 E HA 0.613 4.964 4.350 0.001 0.000 0.268 248 E C -1.297 175.012 176.600 -0.486 0.000 0.879 248 E CA -0.691 55.507 56.400 -0.338 0.000 0.762 248 E CB 3.181 32.778 29.700 -0.171 0.000 1.199 248 E HN 0.745 nan 8.360 nan 0.000 0.422 249 I N 2.929 123.000 120.570 -0.832 0.000 2.610 249 I HA 0.369 4.540 4.170 0.001 0.000 0.289 249 I C -1.920 173.714 176.117 -0.805 0.000 1.163 249 I CA -0.668 60.272 61.300 -0.601 0.000 1.044 249 I CB 0.912 38.760 38.000 -0.254 0.000 1.251 249 I HN 0.477 nan 8.210 nan 0.000 0.424 250 F N 6.754 126.716 119.950 0.020 0.000 2.507 250 F HA 0.753 5.281 4.527 0.001 0.000 0.328 250 F C -0.376 175.443 175.800 0.032 0.000 1.136 250 F CA -0.691 57.324 58.000 0.025 0.000 0.930 250 F CB 1.793 40.802 39.000 0.016 0.000 1.166 250 F HN 0.042 nan 8.300 nan 0.000 0.436 251 V N 0.000 120.024 119.914 0.183 0.000 2.409 251 V HA 0.000 4.121 4.120 0.001 0.000 0.244 251 V CA 0.000 62.376 62.300 0.126 0.000 1.235 251 V CB 0.000 31.877 31.823 0.089 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556