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 3kks_1_A DATA FIRST_RESID 57 DATA SEQUENCE GSHLWQMDNT HWNKTIIWVA VETNSGLVEA QVIPEETALQ VALCILQLIQ DATA SEQUENCE RYTVLHLHSD NGPCFTAHRI ENLCKYLGIT KTTGIPYNPQ SQGVVERAHR DATA SEQUENCE DLKDRLAAYQ GDCETVEAAL SLALVSLNKK RGGIGGHTPY EIYLESEHTK 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 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 57 G C 0.000 174.767 174.900 -0.222 0.000 0.946 57 G CA 0.000 44.931 45.100 -0.281 0.000 0.502 58 S N 0.084 115.640 115.700 -0.239 0.000 2.526 58 S HA 0.194 4.668 4.470 0.007 0.000 0.220 58 S C 1.040 175.666 174.600 0.043 0.000 1.017 58 S CA 0.724 58.892 58.200 -0.054 0.000 0.930 58 S CB -0.263 62.918 63.200 -0.031 0.000 0.856 58 S HN 0.440 nan 8.310 nan 0.000 0.497 59 H N 0.653 119.732 119.070 0.014 0.000 2.677 59 H HA -0.149 4.411 4.556 0.006 0.000 0.321 59 H C -0.300 175.112 175.328 0.140 0.000 1.171 59 H CA 1.021 57.129 56.048 0.100 0.000 1.139 59 H CB -1.852 28.055 29.762 0.243 0.000 1.515 59 H HN 0.468 nan 8.280 nan 0.000 0.423 60 L N 0.754 121.969 121.223 -0.013 0.000 2.275 60 L HA 0.383 4.727 4.340 0.007 0.000 0.288 60 L C -0.481 176.313 176.870 -0.127 0.000 1.046 60 L CA -0.610 54.200 54.840 -0.051 0.000 0.805 60 L CB 0.485 42.346 42.059 -0.330 0.000 1.193 60 L HN 0.152 nan 8.230 nan 0.000 0.426 61 W N 4.046 125.288 121.300 -0.096 0.000 2.632 61 W HA 0.483 5.147 4.660 0.007 0.000 0.328 61 W C -0.435 176.007 176.519 -0.129 0.000 1.044 61 W CA -0.381 56.901 57.345 -0.105 0.000 1.225 61 W CB 1.441 30.862 29.460 -0.064 0.000 1.396 61 W HN 0.398 nan 8.180 nan 0.000 0.499 62 Q N 4.546 124.382 119.800 0.060 0.000 2.316 62 Q HA 0.662 5.006 4.340 0.007 0.000 0.264 62 Q C -0.560 175.381 176.000 -0.098 0.000 0.987 62 Q CA -0.709 55.087 55.803 -0.013 0.000 0.852 62 Q CB 1.317 30.050 28.738 -0.009 0.000 1.287 62 Q HN 0.620 nan 8.270 nan 0.000 0.448 63 M N 1.596 121.063 119.600 -0.223 0.000 2.598 63 M HA 0.714 5.198 4.480 0.007 0.000 0.317 63 M C -1.339 174.700 176.300 -0.435 0.000 1.179 63 M CA -0.675 54.370 55.300 -0.424 0.000 0.936 63 M CB 2.253 34.607 32.600 -0.410 0.000 1.713 63 M HN 0.392 nan 8.290 nan 0.000 0.460 64 D N 1.032 121.254 120.400 -0.296 0.000 2.623 64 D HA 0.376 5.020 4.640 0.007 0.000 0.241 64 D C -1.586 174.824 176.300 0.183 0.000 1.241 64 D CA -0.549 53.469 54.000 0.031 0.000 0.788 64 D CB 2.012 42.834 40.800 0.036 0.000 1.413 64 D HN 0.634 nan 8.370 nan 0.000 0.429 65 N N 0.403 119.319 118.700 0.360 0.000 2.443 65 N HA 0.527 5.271 4.740 0.007 0.000 0.295 65 N C -0.236 175.369 175.510 0.159 0.000 1.076 65 N CA -0.137 53.060 53.050 0.245 0.000 0.919 65 N CB 2.048 40.658 38.487 0.205 0.000 1.176 65 N HN 0.465 nan 8.380 nan 0.000 0.487 66 T N -1.777 112.821 114.554 0.073 0.000 2.838 66 T HA 0.484 4.838 4.350 0.007 0.000 0.292 66 T C -0.834 173.812 174.700 -0.090 0.000 1.113 66 T CA -0.745 61.425 62.100 0.117 0.000 1.008 66 T CB 1.923 70.922 68.868 0.218 0.000 1.259 66 T HN 0.375 nan 8.240 nan 0.000 0.520 67 H N -0.436 118.749 119.070 0.192 0.000 2.637 67 H HA 0.356 4.916 4.556 0.007 0.000 0.363 67 H C -1.518 173.988 175.328 0.297 0.000 1.131 67 H CA -0.670 55.496 56.048 0.197 0.000 1.183 67 H CB 2.225 32.060 29.762 0.122 0.000 1.637 67 H HN 0.691 nan 8.280 nan 0.000 0.531 68 W N 5.972 127.359 121.300 0.145 0.000 2.563 68 W HA 0.099 4.764 4.660 0.008 0.000 0.301 68 W C -0.956 175.621 176.519 0.095 0.000 1.006 68 W CA -0.377 57.028 57.345 0.100 0.000 1.382 68 W CB 0.532 30.033 29.460 0.069 0.000 1.262 68 W HN 0.812 nan 8.180 nan 0.000 0.403 69 N N 1.689 120.232 118.700 -0.262 0.000 1.210 69 N HA -0.357 4.387 4.740 0.007 0.000 0.127 69 N C 1.159 176.668 175.510 -0.001 0.000 0.844 69 N CA 2.401 55.326 53.050 -0.208 0.000 0.899 69 N CB -1.139 37.170 38.487 -0.296 0.000 1.086 69 N HN 0.501 nan 8.380 nan 0.000 0.588 70 K N 0.453 120.864 120.400 0.018 0.000 2.418 70 K HA 0.103 4.426 4.320 0.007 0.000 0.195 70 K C 1.082 177.759 176.600 0.127 0.000 1.035 70 K CA 1.781 58.112 56.287 0.074 0.000 1.003 70 K CB -1.022 31.504 32.500 0.043 0.000 0.793 70 K HN 0.873 nan 8.250 nan 0.000 0.494 71 T N -0.644 113.997 114.554 0.144 0.000 2.869 71 T HA 0.588 4.942 4.350 0.007 0.000 0.295 71 T C 0.188 174.970 174.700 0.136 0.000 0.987 71 T CA -0.677 61.513 62.100 0.150 0.000 1.109 71 T CB 0.290 69.269 68.868 0.185 0.000 0.932 71 T HN 0.242 nan 8.240 nan 0.000 0.518 72 I N 3.121 123.723 120.570 0.055 0.000 2.396 72 I HA 0.445 4.619 4.170 0.007 0.000 0.292 72 I C -0.017 176.102 176.117 0.003 0.000 0.999 72 I CA -0.947 60.299 61.300 -0.090 0.000 1.310 72 I CB 1.109 39.051 38.000 -0.097 0.000 1.404 72 I HN 0.569 nan 8.210 nan 0.000 0.496 73 I N 4.805 125.374 120.570 -0.002 0.000 2.468 73 I HA 0.173 4.346 4.170 0.007 0.000 0.285 73 I C -0.974 175.230 176.117 0.144 0.000 1.039 73 I CA -0.477 60.873 61.300 0.084 0.000 1.074 73 I CB 1.664 39.701 38.000 0.060 0.000 1.228 73 I HN 0.593 nan 8.210 nan 0.000 0.436 74 W N 8.131 129.443 121.300 0.019 0.000 2.266 74 W HA 0.539 5.203 4.660 0.007 0.000 0.317 74 W C -1.154 175.391 176.519 0.044 0.000 1.310 74 W CA -0.069 57.317 57.345 0.068 0.000 1.207 74 W CB 0.809 30.312 29.460 0.073 0.000 1.199 74 W HN 0.133 nan 8.180 nan 0.000 0.544 75 V N 6.274 125.869 119.914 -0.531 0.000 2.577 75 V HA 0.769 4.893 4.120 0.007 0.000 0.303 75 V C -0.241 175.363 176.094 -0.817 0.000 1.042 75 V CA -1.044 60.920 62.300 -0.561 0.000 0.872 75 V CB 1.050 32.620 31.823 -0.422 0.000 0.998 75 V HN 0.723 nan 8.190 nan 0.000 0.423 76 A N 4.357 126.764 122.820 -0.687 0.000 2.343 76 A HA 0.923 5.247 4.320 0.007 0.000 0.316 76 A C -1.073 176.483 177.584 -0.046 0.000 1.104 76 A CA -0.585 51.198 52.037 -0.423 0.000 0.768 76 A CB 1.824 20.548 19.000 -0.460 0.000 1.213 76 A HN 0.696 nan 8.150 nan 0.000 0.456 77 V N 2.309 122.225 119.914 0.004 0.000 2.487 77 V HA 0.356 4.480 4.120 0.007 0.000 0.298 77 V C -0.018 175.901 176.094 -0.292 0.000 1.028 77 V CA -0.708 61.533 62.300 -0.098 0.000 0.860 77 V CB 1.735 33.497 31.823 -0.102 0.000 0.991 77 V HN 0.934 nan 8.190 nan 0.000 0.427 78 E N 2.732 122.458 120.200 -0.789 0.000 2.180 78 E HA 0.107 4.461 4.350 0.007 0.000 0.283 78 E C 1.255 177.496 176.600 -0.599 0.000 1.061 78 E CA 0.301 55.942 56.400 -1.265 0.000 0.861 78 E CB 1.728 30.293 29.700 -1.891 0.000 1.056 78 E HN 0.938 nan 8.360 nan 0.000 0.407 79 T N 2.212 116.499 114.554 -0.446 0.000 2.699 79 T HA -0.260 4.094 4.350 0.007 0.000 0.268 79 T C 1.537 176.102 174.700 -0.224 0.000 1.036 79 T CA 1.746 63.683 62.100 -0.272 0.000 1.147 79 T CB -0.091 68.641 68.868 -0.227 0.000 0.862 79 T HN 0.414 nan 8.240 nan 0.000 0.446 80 N N 1.871 120.421 118.700 -0.250 0.000 2.080 80 N HA -0.108 4.636 4.740 0.007 0.000 0.189 80 N C 2.057 177.478 175.510 -0.150 0.000 1.036 80 N CA 2.073 55.011 53.050 -0.187 0.000 0.846 80 N CB -0.374 37.985 38.487 -0.212 0.000 1.015 80 N HN 0.618 nan 8.380 nan 0.000 0.423 81 S N -1.977 113.625 115.700 -0.164 0.000 2.478 81 S HA 0.236 4.709 4.470 0.007 0.000 0.222 81 S C 1.613 176.151 174.600 -0.103 0.000 1.008 81 S CA 0.636 58.781 58.200 -0.092 0.000 0.928 81 S CB -0.203 62.990 63.200 -0.010 0.000 0.781 81 S HN 0.601 nan 8.310 nan 0.000 0.518 82 G N 1.114 109.810 108.800 -0.173 0.000 2.179 82 G HA2 -0.260 3.703 3.960 0.007 0.000 0.260 82 G HA3 -0.260 3.703 3.960 0.007 0.000 0.260 82 G C -0.018 174.791 174.900 -0.151 0.000 0.977 82 G CA 0.276 45.290 45.100 -0.144 0.000 0.641 82 G HN 0.652 nan 8.290 nan 0.000 0.533 83 L N 1.143 122.245 121.223 -0.202 0.000 2.525 83 L HA 0.426 4.770 4.340 0.007 0.000 0.278 83 L C 0.457 177.210 176.870 -0.195 0.000 1.218 83 L CA -0.144 54.591 54.840 -0.175 0.000 0.878 83 L CB 0.701 42.606 42.059 -0.256 0.000 1.127 83 L HN 0.027 nan 8.230 nan 0.000 0.492 84 V N 4.527 124.389 119.914 -0.088 0.000 2.513 84 V HA 0.494 4.617 4.120 0.007 0.000 0.299 84 V C -0.238 175.848 176.094 -0.013 0.000 1.035 84 V CA -0.755 61.502 62.300 -0.070 0.000 0.889 84 V CB 1.745 33.512 31.823 -0.093 0.000 0.988 84 V HN 0.643 nan 8.190 nan 0.000 0.440 85 E N 2.137 122.337 120.200 0.000 0.000 2.272 85 E HA 0.852 5.206 4.350 0.007 0.000 0.269 85 E C -0.740 175.852 176.600 -0.013 0.000 0.877 85 E CA -0.358 56.063 56.400 0.035 0.000 0.755 85 E CB 2.258 31.979 29.700 0.034 0.000 1.192 85 E HN 0.898 nan 8.360 nan 0.000 0.422 86 A N 2.632 125.487 122.820 0.059 0.000 2.594 86 A HA 0.768 5.092 4.320 0.007 0.000 0.291 86 A C -1.380 176.309 177.584 0.174 0.000 1.105 86 A CA -0.548 51.534 52.037 0.074 0.000 0.694 86 A CB 2.012 20.990 19.000 -0.036 0.000 1.291 86 A HN 0.425 nan 8.150 nan 0.000 0.410 87 Q N -0.167 119.774 119.800 0.235 0.000 2.352 87 Q HA 0.518 4.862 4.340 0.007 0.000 0.270 87 Q C -1.585 174.508 176.000 0.155 0.000 1.006 87 Q CA -0.380 55.533 55.803 0.184 0.000 0.880 87 Q CB 2.319 31.181 28.738 0.206 0.000 1.392 87 Q HN 0.751 nan 8.270 nan 0.000 0.401 88 V N 4.742 124.711 119.914 0.092 0.000 2.614 88 V HA 0.421 4.545 4.120 0.007 0.000 0.291 88 V C 0.237 176.369 176.094 0.065 0.000 1.049 88 V CA -0.037 62.311 62.300 0.080 0.000 1.038 88 V CB 0.371 32.232 31.823 0.064 0.000 0.980 88 V HN 0.713 nan 8.190 nan 0.000 0.481 89 I N 2.121 122.727 120.570 0.060 0.000 2.689 89 I HA 0.535 4.709 4.170 0.007 0.000 0.299 89 I C -2.225 173.906 176.117 0.023 0.000 1.059 89 I CA -2.423 58.894 61.300 0.029 0.000 1.055 89 I CB 1.974 39.988 38.000 0.023 0.000 1.243 89 I HN 0.299 nan 8.210 nan 0.000 0.425 90 P HA -0.108 nan 4.420 nan 0.000 0.216 90 P C -0.682 176.627 177.300 0.015 0.000 1.150 90 P CA 1.453 64.560 63.100 0.012 0.000 0.837 90 P CB 0.113 31.813 31.700 0.001 0.000 0.786 91 E N -2.556 117.647 120.200 0.005 0.000 2.401 91 E HA 0.261 4.615 4.350 0.007 0.000 0.280 91 E C -1.218 175.377 176.600 -0.008 0.000 1.039 91 E CA -0.872 55.533 56.400 0.008 0.000 0.814 91 E CB 0.601 30.303 29.700 0.004 0.000 1.275 91 E HN -0.147 nan 8.360 nan 0.000 0.448 92 E N 1.795 121.991 120.200 -0.006 0.000 1.775 92 E HA 0.128 4.481 4.350 0.007 0.000 0.266 92 E C -0.598 175.960 176.600 -0.070 0.000 1.191 92 E CA 0.203 56.579 56.400 -0.039 0.000 1.048 92 E CB 0.279 29.964 29.700 -0.026 0.000 1.081 92 E HN 0.472 nan 8.360 nan 0.000 0.434 93 T N -2.505 112.003 114.554 -0.077 0.000 2.907 93 T HA 0.535 4.889 4.350 0.007 0.000 0.290 93 T C 1.017 175.658 174.700 -0.097 0.000 1.066 93 T CA -0.538 61.515 62.100 -0.079 0.000 1.012 93 T CB 1.767 70.603 68.868 -0.054 0.000 1.184 93 T HN 0.114 nan 8.240 nan 0.000 0.522 94 A N 0.450 123.223 122.820 -0.079 0.000 1.968 94 A HA 0.103 4.427 4.320 0.007 0.000 0.217 94 A C 2.096 179.648 177.584 -0.054 0.000 1.169 94 A CA 0.685 52.686 52.037 -0.060 0.000 0.638 94 A CB -0.826 18.154 19.000 -0.034 0.000 0.812 94 A HN 0.797 nan 8.150 nan 0.000 0.446 95 L N -0.617 120.572 121.223 -0.056 0.000 2.027 95 L HA -0.169 4.175 4.340 0.007 0.000 0.206 95 L C 2.332 179.151 176.870 -0.085 0.000 1.074 95 L CA 2.109 56.915 54.840 -0.058 0.000 0.745 95 L CB -0.959 41.072 42.059 -0.047 0.000 0.898 95 L HN 0.371 nan 8.230 nan 0.000 0.433 96 Q N -0.219 119.525 119.800 -0.094 0.000 2.050 96 Q HA -0.136 4.208 4.340 0.007 0.000 0.202 96 Q C 2.357 178.228 176.000 -0.215 0.000 0.980 96 Q CA 1.549 57.276 55.803 -0.127 0.000 0.840 96 Q CB -0.915 27.765 28.738 -0.096 0.000 0.898 96 Q HN 0.427 nan 8.270 nan 0.000 0.424 97 V N 1.539 121.337 119.914 -0.194 0.000 2.324 97 V HA -0.300 3.824 4.120 0.007 0.000 0.250 97 V C 2.395 178.327 176.094 -0.270 0.000 1.060 97 V CA 1.896 64.042 62.300 -0.257 0.000 1.042 97 V CB -1.145 30.670 31.823 -0.013 0.000 0.650 97 V HN 0.363 nan 8.190 nan 0.000 0.450 98 A N -0.551 122.183 122.820 -0.144 0.000 1.902 98 A HA -0.169 4.155 4.320 0.007 0.000 0.217 98 A C 2.112 179.600 177.584 -0.160 0.000 1.181 98 A CA 1.731 53.704 52.037 -0.106 0.000 0.623 98 A CB -0.533 18.436 19.000 -0.052 0.000 0.818 98 A HN 0.407 nan 8.150 nan 0.000 0.443 99 L N -0.409 120.704 121.223 -0.183 0.000 2.046 99 L HA -0.180 4.164 4.340 0.007 0.000 0.208 99 L C 2.717 179.420 176.870 -0.278 0.000 1.077 99 L CA 1.466 56.198 54.840 -0.180 0.000 0.747 99 L CB -1.266 40.702 42.059 -0.151 0.000 0.896 99 L HN 0.525 nan 8.230 nan 0.000 0.432 100 C N -0.749 118.256 119.300 -0.492 0.000 2.429 100 C HA -0.163 4.301 4.460 0.007 0.000 0.277 100 C C 2.784 177.344 174.990 -0.716 0.000 1.262 100 C CA 0.481 58.995 59.018 -0.840 0.000 1.733 100 C CB -0.733 25.888 27.740 -1.866 0.000 2.010 100 C HN 0.463 nan 8.230 nan 0.000 0.483 101 I N 0.391 120.650 120.570 -0.519 0.000 2.226 101 I HA -0.208 3.966 4.170 0.007 0.000 0.245 101 I C 2.391 178.433 176.117 -0.125 0.000 1.100 101 I CA 1.479 62.660 61.300 -0.199 0.000 1.374 101 I CB -0.439 37.524 38.000 -0.063 0.000 1.057 101 I HN 0.337 nan 8.210 nan 0.000 0.413 102 L N 0.005 121.156 121.223 -0.120 0.000 2.083 102 L HA -0.230 4.114 4.340 0.007 0.000 0.209 102 L C 2.765 179.592 176.870 -0.072 0.000 1.083 102 L CA 1.243 56.042 54.840 -0.067 0.000 0.752 102 L CB -0.538 41.493 42.059 -0.047 0.000 0.899 102 L HN 0.329 nan 8.230 nan 0.000 0.433 103 Q N -0.529 119.211 119.800 -0.100 0.000 2.079 103 Q HA -0.209 4.135 4.340 0.007 0.000 0.200 103 Q C 2.297 178.278 176.000 -0.032 0.000 0.974 103 Q CA 1.360 57.124 55.803 -0.065 0.000 0.840 103 Q CB -0.305 28.392 28.738 -0.069 0.000 0.898 103 Q HN 0.372 nan 8.270 nan 0.000 0.430 104 L N 0.701 121.901 121.223 -0.037 0.000 2.017 104 L HA -0.137 4.207 4.340 0.007 0.000 0.208 104 L C 2.118 178.951 176.870 -0.062 0.000 1.073 104 L CA 1.278 56.102 54.840 -0.027 0.000 0.745 104 L CB -0.520 41.491 42.059 -0.080 0.000 0.894 104 L HN 0.180 nan 8.230 nan 0.000 0.432 105 I N -0.333 120.190 120.570 -0.078 0.000 2.614 105 I HA -0.256 3.918 4.170 0.007 0.000 0.258 105 I C 2.328 178.418 176.117 -0.045 0.000 1.189 105 I CA 1.302 62.563 61.300 -0.064 0.000 1.462 105 I CB -0.630 37.335 38.000 -0.059 0.000 1.092 105 I HN 0.622 nan 8.210 nan 0.000 0.442 106 Q N 0.759 120.530 119.800 -0.048 0.000 2.083 106 Q HA -0.178 4.166 4.340 0.007 0.000 0.198 106 Q C 2.101 178.051 176.000 -0.083 0.000 0.969 106 Q CA 1.313 57.084 55.803 -0.054 0.000 0.838 106 Q CB 0.074 28.783 28.738 -0.049 0.000 0.900 106 Q HN 0.442 nan 8.270 nan 0.000 0.436 107 R N -1.541 118.884 120.500 -0.124 0.000 2.140 107 R HA 0.107 4.451 4.340 0.007 0.000 0.213 107 R C 0.160 176.182 176.300 -0.464 0.000 1.059 107 R CA 0.491 56.395 56.100 -0.326 0.000 1.000 107 R CB 0.331 30.353 30.300 -0.463 0.000 0.910 107 R HN 0.171 nan 8.270 nan 0.000 0.455 108 Y N -0.647 119.630 120.300 -0.038 0.000 2.773 108 Y HA 0.335 4.888 4.550 0.005 0.000 0.323 108 Y C 0.139 176.087 175.900 0.079 0.000 1.183 108 Y CA -1.169 56.977 58.100 0.077 0.000 1.144 108 Y CB 1.195 39.654 38.460 -0.001 0.000 1.340 108 Y HN -0.333 nan 8.280 nan 0.000 0.531 109 T N 2.054 116.872 114.554 0.441 0.000 2.744 109 T HA 0.532 4.886 4.350 0.007 0.000 0.291 109 T C -1.049 173.832 174.700 0.301 0.000 0.957 109 T CA -0.486 61.713 62.100 0.164 0.000 1.002 109 T CB 0.286 69.039 68.868 -0.191 0.000 0.919 109 T HN 0.303 nan 8.240 nan 0.000 0.468 110 V N 5.586 125.586 119.914 0.144 0.000 2.409 110 V HA 0.269 4.393 4.120 0.007 0.000 0.290 110 V C -0.111 176.089 176.094 0.176 0.000 1.017 110 V CA -0.600 61.810 62.300 0.183 0.000 0.841 110 V CB 1.474 33.253 31.823 -0.073 0.000 1.003 110 V HN 0.662 nan 8.190 nan 0.000 0.426 111 L N 2.930 124.319 121.223 0.278 0.000 2.515 111 L HA 0.402 4.746 4.340 0.007 0.000 0.223 111 L C 0.602 177.605 176.870 0.222 0.000 1.079 111 L CA 0.933 55.894 54.840 0.202 0.000 0.857 111 L CB -0.503 41.687 42.059 0.218 0.000 1.050 111 L HN 0.763 nan 8.230 nan 0.000 0.476 112 H N -0.970 118.190 119.070 0.150 0.000 2.947 112 H HA 0.506 5.066 4.556 0.007 0.000 0.354 112 H C -1.668 173.723 175.328 0.106 0.000 1.085 112 H CA -0.837 55.263 56.048 0.086 0.000 1.253 112 H CB 1.912 31.682 29.762 0.013 0.000 1.757 112 H HN -0.139 nan 8.280 nan 0.000 0.523 113 L N 4.593 126.089 121.223 0.456 0.000 2.341 113 L HA 0.377 4.721 4.340 0.007 0.000 0.278 113 L C -1.172 175.866 176.870 0.280 0.000 1.005 113 L CA -0.349 54.659 54.840 0.279 0.000 0.818 113 L CB 1.210 43.383 42.059 0.190 0.000 1.259 113 L HN 0.770 nan 8.230 nan 0.000 0.418 114 H N 2.321 121.383 119.070 -0.012 0.000 2.747 114 H HA 0.913 5.473 4.556 0.006 0.000 0.371 114 H C -0.805 174.444 175.328 -0.132 0.000 1.161 114 H CA 0.239 56.249 56.048 -0.064 0.000 1.167 114 H CB 1.850 31.489 29.762 -0.205 0.000 1.732 114 H HN 0.737 nan 8.280 nan 0.000 0.544 115 S N 1.827 117.085 115.700 -0.738 0.000 2.683 115 S HA 0.296 4.770 4.470 0.007 0.000 0.269 115 S C -1.334 172.971 174.600 -0.493 0.000 1.165 115 S CA -0.766 57.062 58.200 -0.619 0.000 0.840 115 S CB 0.741 63.440 63.200 -0.834 0.000 1.169 115 S HN 0.729 nan 8.310 nan 0.000 0.490 116 D N 0.072 120.337 120.400 -0.225 0.000 2.451 116 D HA 0.373 5.017 4.640 0.007 0.000 0.259 116 D C 0.314 176.668 176.300 0.090 0.000 1.201 116 D CA -0.688 53.293 54.000 -0.030 0.000 1.028 116 D CB -0.032 40.808 40.800 0.066 0.000 1.095 116 D HN 0.424 nan 8.370 nan 0.000 0.539 117 N N -1.410 117.348 118.700 0.097 0.000 2.501 117 N HA 0.156 4.900 4.740 0.007 0.000 0.195 117 N C 0.287 175.880 175.510 0.138 0.000 1.213 117 N CA 0.081 53.196 53.050 0.108 0.000 0.864 117 N CB -0.366 38.163 38.487 0.071 0.000 0.999 117 N HN 0.541 nan 8.380 nan 0.000 0.454 118 G N 0.667 109.599 108.800 0.221 0.000 2.391 118 G HA2 -0.021 3.943 3.960 0.007 0.000 0.234 118 G HA3 -0.021 3.943 3.960 0.007 0.000 0.234 118 G C -1.364 173.565 174.900 0.048 0.000 1.284 118 G CA -0.830 44.348 45.100 0.129 0.000 0.873 118 G HN 0.155 nan 8.290 nan 0.000 0.549 119 P HA -0.128 nan 4.420 nan 0.000 0.215 119 P C 2.126 179.377 177.300 -0.081 0.000 1.153 119 P CA 1.814 64.890 63.100 -0.041 0.000 0.853 119 P CB 0.017 31.688 31.700 -0.048 0.000 0.788 120 C N -3.993 115.182 119.300 -0.208 0.000 2.511 120 C HA 0.153 4.617 4.460 0.007 0.000 0.277 120 C C 1.787 176.642 174.990 -0.226 0.000 1.451 120 C CA -0.196 58.662 59.018 -0.266 0.000 1.735 120 C CB -2.422 25.085 27.740 -0.387 0.000 1.704 120 C HN 0.023 nan 8.230 nan 0.000 0.571 121 F N 1.799 121.782 119.950 0.055 0.000 2.717 121 F HA 0.184 4.715 4.527 0.007 0.000 0.297 121 F C 2.298 178.128 175.800 0.050 0.000 1.113 121 F CA 0.970 59.010 58.000 0.068 0.000 1.319 121 F CB -0.556 38.486 39.000 0.069 0.000 1.097 121 F HN 0.350 nan 8.300 nan 0.000 0.595 122 T N -2.496 112.166 114.554 0.180 0.000 3.054 122 T HA 0.571 4.925 4.350 0.007 0.000 0.255 122 T C 0.891 175.623 174.700 0.053 0.000 1.035 122 T CA 0.123 62.292 62.100 0.114 0.000 0.941 122 T CB -0.353 68.565 68.868 0.083 0.000 1.026 122 T HN 0.052 nan 8.240 nan 0.000 0.533 123 A N 1.163 124.002 122.820 0.032 0.000 2.466 123 A HA 0.256 4.579 4.320 0.007 0.000 0.238 123 A C 1.023 178.641 177.584 0.058 0.000 1.074 123 A CA 0.001 52.028 52.037 -0.017 0.000 0.774 123 A CB -0.169 18.825 19.000 -0.010 0.000 1.015 123 A HN 0.645 nan 8.150 nan 0.000 0.498 124 H N 0.206 119.295 119.070 0.031 0.000 2.457 124 H HA -0.179 4.381 4.556 0.006 0.000 0.297 124 H C 2.243 177.588 175.328 0.029 0.000 1.092 124 H CA 1.675 57.741 56.048 0.030 0.000 1.309 124 H CB 0.179 29.952 29.762 0.020 0.000 1.382 124 H HN 0.780 nan 8.280 nan 0.000 0.535 125 R N 1.120 121.704 120.500 0.141 0.000 2.094 125 R HA -0.148 4.196 4.340 0.007 0.000 0.239 125 R C 1.788 178.138 176.300 0.083 0.000 1.137 125 R CA 1.763 57.911 56.100 0.080 0.000 0.943 125 R CB -0.401 29.924 30.300 0.042 0.000 0.850 125 R HN 0.208 nan 8.270 nan 0.000 0.433 126 I N 0.715 121.342 120.570 0.095 0.000 2.353 126 I HA -0.089 4.085 4.170 0.007 0.000 0.248 126 I C 2.131 178.319 176.117 0.119 0.000 1.119 126 I CA 1.318 62.684 61.300 0.110 0.000 1.417 126 I CB -1.270 36.817 38.000 0.145 0.000 1.078 126 I HN 0.289 nan 8.210 nan 0.000 0.421 127 E N 1.098 121.376 120.200 0.131 0.000 2.051 127 E HA -0.187 4.167 4.350 0.007 0.000 0.192 127 E C 1.950 178.611 176.600 0.102 0.000 0.991 127 E CA 1.200 57.675 56.400 0.125 0.000 0.799 127 E CB 0.012 29.807 29.700 0.159 0.000 0.748 127 E HN 0.386 nan 8.360 nan 0.000 0.449 128 N N 0.129 118.886 118.700 0.096 0.000 2.270 128 N HA -0.121 4.623 4.740 0.007 0.000 0.181 128 N C 1.683 177.261 175.510 0.114 0.000 1.016 128 N CA 0.469 53.565 53.050 0.077 0.000 0.870 128 N CB -0.230 38.282 38.487 0.043 0.000 0.979 128 N HN 0.118 nan 8.380 nan 0.000 0.431 129 L N 0.873 122.165 121.223 0.115 0.000 2.046 129 L HA -0.093 4.251 4.340 0.007 0.000 0.208 129 L C 2.005 178.971 176.870 0.159 0.000 1.077 129 L CA 1.567 56.501 54.840 0.157 0.000 0.747 129 L CB -0.879 41.246 42.059 0.110 0.000 0.896 129 L HN 0.119 nan 8.230 nan 0.000 0.432 130 C N -0.433 118.932 119.300 0.110 0.000 2.435 130 C HA -0.099 4.364 4.460 0.007 0.000 0.279 130 C C 2.650 177.676 174.990 0.060 0.000 1.321 130 C CA 0.762 59.826 59.018 0.077 0.000 1.752 130 C CB -0.855 26.931 27.740 0.078 0.000 1.959 130 C HN 0.517 nan 8.230 nan 0.000 0.500 131 K N -0.262 120.186 120.400 0.080 0.000 2.057 131 K HA -0.158 4.166 4.320 0.007 0.000 0.206 131 K C 1.965 178.615 176.600 0.084 0.000 1.050 131 K CA 1.439 57.766 56.287 0.066 0.000 0.935 131 K CB -0.381 32.159 32.500 0.068 0.000 0.715 131 K HN 0.594 nan 8.250 nan 0.000 0.439 132 Y N 1.429 121.733 120.300 0.006 0.000 2.224 132 Y HA -0.114 4.440 4.550 0.007 0.000 0.289 132 Y C 1.352 177.253 175.900 0.001 0.000 1.146 132 Y CA 1.301 59.402 58.100 0.001 0.000 1.182 132 Y CB -0.109 38.351 38.460 -0.001 0.000 0.983 132 Y HN -0.077 nan 8.280 nan 0.000 0.524 133 L N 0.138 121.216 121.223 -0.242 0.000 2.612 133 L HA 0.236 4.580 4.340 0.007 0.000 0.230 133 L C 1.421 178.192 176.870 -0.165 0.000 1.140 133 L CA 0.450 55.104 54.840 -0.309 0.000 0.896 133 L CB -0.711 41.261 42.059 -0.145 0.000 1.065 133 L HN 0.432 nan 8.230 nan 0.000 0.447 134 G N 1.595 110.331 108.800 -0.106 0.000 2.338 134 G HA2 -0.289 3.675 3.960 0.007 0.000 0.296 134 G HA3 -0.289 3.675 3.960 0.007 0.000 0.296 134 G C -0.055 174.828 174.900 -0.029 0.000 1.040 134 G CA 0.091 45.157 45.100 -0.058 0.000 1.004 134 G HN 0.353 nan 8.290 nan 0.000 0.509 135 I N 0.641 121.204 120.570 -0.011 0.000 2.378 135 I HA 0.268 4.442 4.170 0.007 0.000 0.291 135 I C 0.671 176.785 176.117 -0.004 0.000 0.992 135 I CA -0.768 60.540 61.300 0.013 0.000 1.154 135 I CB 1.840 39.863 38.000 0.038 0.000 1.315 135 I HN 0.040 nan 8.210 nan 0.000 0.448 136 T N 6.109 120.629 114.554 -0.056 0.000 2.870 136 T HA 0.144 4.498 4.350 0.007 0.000 0.300 136 T C -0.109 174.500 174.700 -0.153 0.000 0.989 136 T CA -0.129 61.857 62.100 -0.190 0.000 1.139 136 T CB 0.466 69.068 68.868 -0.443 0.000 0.920 136 T HN 0.462 nan 8.240 nan 0.000 0.537 137 K N 2.530 122.902 120.400 -0.047 0.000 2.324 137 K HA 0.583 4.907 4.320 0.007 0.000 0.253 137 K C -0.433 176.257 176.600 0.151 0.000 0.932 137 K CA -0.642 55.702 56.287 0.095 0.000 0.799 137 K CB 1.239 33.799 32.500 0.101 0.000 1.154 137 K HN 0.773 nan 8.250 nan 0.000 0.425 138 T N -0.689 114.046 114.554 0.302 0.000 2.865 138 T HA 0.633 4.987 4.350 0.007 0.000 0.294 138 T C -0.525 174.325 174.700 0.249 0.000 1.119 138 T CA -0.660 61.664 62.100 0.372 0.000 1.007 138 T CB 1.873 71.131 68.868 0.649 0.000 1.225 138 T HN 0.444 nan 8.240 nan 0.000 0.515 139 T N -0.612 114.066 114.554 0.207 0.000 2.841 139 T HA 0.743 5.097 4.350 0.007 0.000 0.296 139 T C 0.009 174.772 174.700 0.105 0.000 1.166 139 T CA 0.078 62.173 62.100 -0.008 0.000 1.007 139 T CB 1.273 70.163 68.868 0.037 0.000 1.253 139 T HN 1.956 nan 8.240 nan 0.000 0.511 140 G N 1.891 110.692 108.800 0.002 0.000 2.884 140 G HA2 -0.139 3.825 3.960 0.007 0.000 0.261 140 G HA3 -0.139 3.825 3.960 0.007 0.000 0.261 140 G C -0.271 174.752 174.900 0.204 0.000 1.025 140 G CA -0.784 44.375 45.100 0.098 0.000 1.228 140 G HN 0.790 nan 8.290 nan 0.000 0.558 141 I N 2.382 123.040 120.570 0.147 0.000 2.752 141 I HA 0.153 4.327 4.170 0.007 0.000 0.287 141 I C -0.675 175.528 176.117 0.143 0.000 1.188 141 I CA -1.168 60.270 61.300 0.231 0.000 1.427 141 I CB 0.446 38.506 38.000 0.101 0.000 1.365 141 I HN 0.303 nan 8.210 nan 0.000 0.585 142 P HA 0.203 nan 4.420 nan 0.000 0.297 142 P C -0.223 177.145 177.300 0.113 0.000 1.307 142 P CA -0.280 62.903 63.100 0.139 0.000 0.773 142 P CB 0.793 32.523 31.700 0.050 0.000 1.265 143 Y N 0.125 120.314 120.300 -0.185 0.000 2.333 143 Y HA 0.182 4.735 4.550 0.006 0.000 0.287 143 Y C 0.112 175.904 175.900 -0.181 0.000 1.149 143 Y CA 0.825 58.700 58.100 -0.376 0.000 1.193 143 Y CB 0.060 38.158 38.460 -0.604 0.000 1.175 143 Y HN 0.490 nan 8.280 nan 0.000 0.518 144 N N -1.350 117.317 118.700 -0.056 0.000 2.308 144 N HA 0.318 5.062 4.740 0.007 0.000 0.283 144 N C -2.674 172.819 175.510 -0.029 0.000 1.105 144 N CA -1.792 51.205 53.050 -0.090 0.000 0.840 144 N CB 2.054 40.491 38.487 -0.085 0.000 1.633 144 N HN -0.215 nan 8.380 nan 0.000 0.476 145 P HA -0.292 nan 4.420 nan 0.000 0.218 145 P C 0.999 178.288 177.300 -0.018 0.000 1.165 145 P CA 1.762 64.848 63.100 -0.024 0.000 0.922 145 P CB 0.182 31.866 31.700 -0.028 0.000 0.794 146 Q N -0.989 118.798 119.800 -0.021 0.000 2.124 146 Q HA -0.090 4.254 4.340 0.007 0.000 0.202 146 Q C 2.302 178.287 176.000 -0.024 0.000 0.977 146 Q CA 1.485 57.275 55.803 -0.022 0.000 0.850 146 Q CB -0.950 27.773 28.738 -0.025 0.000 0.901 146 Q HN 0.296 nan 8.270 nan 0.000 0.429 147 S N 1.199 116.888 115.700 -0.019 0.000 2.368 147 S HA -0.176 4.298 4.470 0.007 0.000 0.224 147 S C 1.903 176.488 174.600 -0.024 0.000 1.029 147 S CA 1.235 59.417 58.200 -0.030 0.000 0.988 147 S CB -0.138 63.050 63.200 -0.019 0.000 0.838 147 S HN 0.266 nan 8.310 nan 0.000 0.462 148 Q N 1.333 121.128 119.800 -0.008 0.000 2.181 148 Q HA -0.033 4.310 4.340 0.007 0.000 0.205 148 Q C 1.976 177.968 176.000 -0.013 0.000 0.980 148 Q CA 1.740 57.540 55.803 -0.005 0.000 0.862 148 Q CB -1.039 27.701 28.738 0.003 0.000 0.905 148 Q HN 0.510 nan 8.270 nan 0.000 0.429 149 G N -0.706 108.085 108.800 -0.014 0.000 2.453 149 G HA2 -0.215 3.749 3.960 0.007 0.000 0.215 149 G HA3 -0.215 3.749 3.960 0.007 0.000 0.215 149 G C 1.448 176.340 174.900 -0.013 0.000 1.201 149 G CA 1.078 46.170 45.100 -0.013 0.000 0.784 149 G HN 0.304 nan 8.290 nan 0.000 0.545 150 V N 0.668 120.568 119.914 -0.023 0.000 2.282 150 V HA -0.219 3.905 4.120 0.007 0.000 0.249 150 V C 3.067 179.153 176.094 -0.013 0.000 1.057 150 V CA 1.744 64.026 62.300 -0.029 0.000 1.032 150 V CB -0.719 31.070 31.823 -0.056 0.000 0.645 150 V HN 0.240 nan 8.190 nan 0.000 0.447 151 V N -0.249 119.661 119.914 -0.007 0.000 2.343 151 V HA -0.216 3.908 4.120 0.007 0.000 0.247 151 V C 2.608 178.754 176.094 0.086 0.000 1.051 151 V CA 1.928 64.252 62.300 0.040 0.000 1.036 151 V CB -0.661 31.167 31.823 0.009 0.000 0.654 151 V HN 0.572 nan 8.190 nan 0.000 0.451 152 E N 0.160 120.370 120.200 0.017 0.000 2.051 152 E HA -0.241 4.113 4.350 0.007 0.000 0.192 152 E C 2.325 178.957 176.600 0.054 0.000 0.991 152 E CA 1.371 57.776 56.400 0.009 0.000 0.799 152 E CB -0.371 29.323 29.700 -0.009 0.000 0.748 152 E HN 0.544 nan 8.360 nan 0.000 0.449 153 R N 0.788 121.309 120.500 0.035 0.000 2.081 153 R HA -0.109 4.235 4.340 0.007 0.000 0.235 153 R C 2.262 178.584 176.300 0.038 0.000 1.131 153 R CA 1.409 57.526 56.100 0.029 0.000 0.960 153 R CB -0.184 30.121 30.300 0.009 0.000 0.856 153 R HN 0.136 nan 8.270 nan 0.000 0.436 154 A N 0.498 123.342 122.820 0.041 0.000 1.902 154 A HA -0.193 4.131 4.320 0.007 0.000 0.217 154 A C 1.936 179.520 177.584 0.000 0.000 1.181 154 A CA 1.510 53.550 52.037 0.006 0.000 0.623 154 A CB -0.905 18.083 19.000 -0.021 0.000 0.818 154 A HN 0.500 nan 8.150 nan 0.000 0.443 155 H N -1.441 117.609 119.070 -0.034 0.000 2.387 155 H HA -0.083 4.477 4.556 0.007 0.000 0.299 155 H C 2.402 177.725 175.328 -0.009 0.000 1.090 155 H CA 1.488 57.521 56.048 -0.024 0.000 1.332 155 H CB 0.040 29.797 29.762 -0.010 0.000 1.386 155 H HN 0.315 nan 8.280 nan 0.000 0.516 156 R N 1.249 121.820 120.500 0.119 0.000 2.066 156 R HA -0.106 4.238 4.340 0.007 0.000 0.232 156 R C 1.333 177.651 176.300 0.029 0.000 1.131 156 R CA 1.328 57.472 56.100 0.073 0.000 0.955 156 R CB -0.285 30.049 30.300 0.058 0.000 0.851 156 R HN 0.325 nan 8.270 nan 0.000 0.432 157 D N 0.853 121.259 120.400 0.010 0.000 2.178 157 D HA -0.164 4.480 4.640 0.007 0.000 0.201 157 D C 1.837 178.110 176.300 -0.044 0.000 0.980 157 D CA 0.677 54.669 54.000 -0.014 0.000 0.842 157 D CB -0.201 40.591 40.800 -0.013 0.000 0.948 157 D HN 0.136 nan 8.370 nan 0.000 0.472 158 L N 1.088 122.270 121.223 -0.070 0.000 2.056 158 L HA -0.111 4.233 4.340 0.007 0.000 0.207 158 L C 1.838 178.597 176.870 -0.185 0.000 1.078 158 L CA 1.736 56.500 54.840 -0.127 0.000 0.749 158 L CB -0.217 41.735 42.059 -0.178 0.000 0.901 158 L HN -0.154 nan 8.230 nan 0.000 0.433 159 K N -0.574 119.746 120.400 -0.133 0.000 2.148 159 K HA -0.139 4.185 4.320 0.007 0.000 0.204 159 K C 1.666 178.192 176.600 -0.123 0.000 1.050 159 K CA 1.342 57.531 56.287 -0.163 0.000 0.942 159 K CB -0.213 32.341 32.500 0.091 0.000 0.724 159 K HN 0.369 nan 8.250 nan 0.000 0.446 160 D N 0.393 120.762 120.400 -0.052 0.000 2.117 160 D HA -0.094 4.550 4.640 0.007 0.000 0.198 160 D C 1.989 178.234 176.300 -0.093 0.000 0.982 160 D CA 0.885 54.867 54.000 -0.030 0.000 0.828 160 D CB 0.047 40.835 40.800 -0.019 0.000 0.967 160 D HN 0.040 nan 8.370 nan 0.000 0.464 161 R N 0.231 120.662 120.500 -0.115 0.000 2.092 161 R HA -0.036 4.308 4.340 0.007 0.000 0.231 161 R C 2.198 178.421 176.300 -0.128 0.000 1.119 161 R CA 0.196 56.225 56.100 -0.119 0.000 0.970 161 R CB -0.923 29.390 30.300 0.023 0.000 0.864 161 R HN 0.209 nan 8.270 nan 0.000 0.440 162 L N 0.902 121.970 121.223 -0.258 0.000 2.017 162 L HA -0.072 4.272 4.340 0.007 0.000 0.208 162 L C 2.365 179.123 176.870 -0.187 0.000 1.073 162 L CA 1.923 56.491 54.840 -0.453 0.000 0.745 162 L CB -1.215 40.068 42.059 -1.294 0.000 0.894 162 L HN 0.151 nan 8.230 nan 0.000 0.432 163 A N -1.142 121.647 122.820 -0.052 0.000 1.978 163 A HA -0.149 4.175 4.320 0.007 0.000 0.220 163 A C 2.421 180.063 177.584 0.097 0.000 1.170 163 A CA 1.873 54.081 52.037 0.284 0.000 0.636 163 A CB -0.771 18.399 19.000 0.285 0.000 0.810 163 A HN 0.459 nan 8.150 nan 0.000 0.448 164 A N -1.482 121.290 122.820 -0.080 0.000 1.874 164 A HA 0.078 4.401 4.320 0.007 0.000 0.214 164 A C 2.016 179.493 177.584 -0.179 0.000 1.189 164 A CA 1.339 53.250 52.037 -0.211 0.000 0.615 164 A CB -0.672 18.052 19.000 -0.461 0.000 0.830 164 A HN 0.525 nan 8.150 nan 0.000 0.443 165 Y N 1.171 121.476 120.300 0.009 0.000 2.457 165 Y HA -0.125 4.428 4.550 0.005 0.000 0.292 165 Y C 2.704 178.627 175.900 0.038 0.000 1.125 165 Y CA 0.917 59.022 58.100 0.008 0.000 1.254 165 Y CB -0.596 37.850 38.460 -0.025 0.000 1.012 165 Y HN 0.656 nan 8.280 nan 0.000 0.555 166 Q N -0.703 119.224 119.800 0.212 0.000 2.135 166 Q HA -0.134 4.210 4.340 0.007 0.000 0.204 166 Q C 2.222 178.318 176.000 0.160 0.000 0.981 166 Q CA 1.703 57.633 55.803 0.212 0.000 0.856 166 Q CB -0.959 27.976 28.738 0.328 0.000 0.902 166 Q HN 0.388 nan 8.270 nan 0.000 0.425 167 G N 0.350 109.231 108.800 0.135 0.000 2.744 167 G HA2 -0.115 3.849 3.960 0.007 0.000 0.211 167 G HA3 -0.115 3.849 3.960 0.007 0.000 0.211 167 G C 0.507 175.460 174.900 0.089 0.000 1.143 167 G CA 0.544 45.702 45.100 0.096 0.000 0.788 167 G HN 0.297 nan 8.290 nan 0.000 0.534 168 D N -0.736 119.733 120.400 0.115 0.000 2.379 168 D HA 0.154 4.798 4.640 0.007 0.000 0.208 168 D C 0.632 176.982 176.300 0.084 0.000 1.065 168 D CA 0.096 54.160 54.000 0.106 0.000 0.848 168 D CB 0.548 41.442 40.800 0.157 0.000 0.949 168 D HN 0.198 nan 8.370 nan 0.000 0.509 169 C N 0.022 119.374 119.300 0.086 0.000 2.667 169 C HA 0.363 4.827 4.460 0.007 0.000 0.323 169 C C 1.772 176.798 174.990 0.059 0.000 1.214 169 C CA -0.813 58.241 59.018 0.060 0.000 1.721 169 C CB 2.613 30.385 27.740 0.052 0.000 2.275 169 C HN 0.129 nan 8.230 nan 0.000 0.491 170 E N 0.175 120.401 120.200 0.044 0.000 2.158 170 E HA -0.049 4.305 4.350 0.007 0.000 0.191 170 E C 0.814 177.444 176.600 0.050 0.000 0.982 170 E CA 1.087 57.512 56.400 0.042 0.000 0.823 170 E CB 0.237 29.955 29.700 0.030 0.000 0.766 170 E HN 0.878 nan 8.360 nan 0.000 0.468 171 T N -2.923 111.660 114.554 0.049 0.000 2.912 171 T HA 0.294 4.648 4.350 0.007 0.000 0.288 171 T C 1.091 175.833 174.700 0.071 0.000 1.030 171 T CA -0.877 61.256 62.100 0.055 0.000 1.020 171 T CB 2.000 70.891 68.868 0.038 0.000 1.056 171 T HN -0.219 nan 8.240 nan 0.000 0.480 172 V N 1.766 121.734 119.914 0.091 0.000 2.548 172 V HA -0.098 4.026 4.120 0.007 0.000 0.249 172 V C 2.819 178.947 176.094 0.058 0.000 1.055 172 V CA 1.773 64.141 62.300 0.113 0.000 1.065 172 V CB -0.860 31.066 31.823 0.170 0.000 0.681 172 V HN 0.956 nan 8.190 nan 0.000 0.462 173 E N 1.817 122.044 120.200 0.045 0.000 2.110 173 E HA -0.195 4.159 4.350 0.007 0.000 0.193 173 E C 2.234 178.834 176.600 -0.001 0.000 0.988 173 E CA 1.640 58.053 56.400 0.022 0.000 0.804 173 E CB -0.596 29.118 29.700 0.023 0.000 0.745 173 E HN 0.546 nan 8.360 nan 0.000 0.458 174 A N 1.860 124.680 122.820 -0.000 0.000 1.929 174 A HA 0.156 4.480 4.320 0.007 0.000 0.216 174 A C 2.488 180.041 177.584 -0.050 0.000 1.176 174 A CA 1.682 53.703 52.037 -0.026 0.000 0.628 174 A CB -0.519 18.472 19.000 -0.015 0.000 0.816 174 A HN 0.335 nan 8.150 nan 0.000 0.444 175 A N -0.435 122.378 122.820 -0.012 0.000 1.930 175 A HA 0.004 4.328 4.320 0.007 0.000 0.217 175 A C 2.086 179.638 177.584 -0.054 0.000 1.175 175 A CA 1.640 53.677 52.037 -0.000 0.000 0.627 175 A CB -0.526 18.517 19.000 0.072 0.000 0.815 175 A HN 0.632 nan 8.150 nan 0.000 0.443 176 L N -0.188 120.998 121.223 -0.061 0.000 2.056 176 L HA -0.065 4.278 4.340 0.007 0.000 0.207 176 L C 2.474 179.296 176.870 -0.081 0.000 1.078 176 L CA 2.461 57.251 54.840 -0.083 0.000 0.749 176 L CB -0.767 41.257 42.059 -0.057 0.000 0.901 176 L HN 0.273 nan 8.230 nan 0.000 0.433 177 S N -0.379 115.273 115.700 -0.079 0.000 2.359 177 S HA -0.155 4.318 4.470 0.007 0.000 0.224 177 S C 1.925 176.433 174.600 -0.152 0.000 1.035 177 S CA 1.767 59.914 58.200 -0.087 0.000 1.018 177 S CB -0.455 62.699 63.200 -0.077 0.000 0.876 177 S HN 0.469 nan 8.310 nan 0.000 0.448 178 L N 0.917 121.983 121.223 -0.260 0.000 2.141 178 L HA -0.100 4.244 4.340 0.007 0.000 0.209 178 L C 2.716 179.335 176.870 -0.419 0.000 1.094 178 L CA 1.055 55.598 54.840 -0.495 0.000 0.763 178 L CB -0.647 40.844 42.059 -0.946 0.000 0.908 178 L HN 0.320 nan 8.230 nan 0.000 0.437 179 A N 0.092 122.805 122.820 -0.178 0.000 1.930 179 A HA -0.127 4.197 4.320 0.007 0.000 0.217 179 A C 2.228 179.812 177.584 0.000 0.000 1.175 179 A CA 1.277 53.354 52.037 0.066 0.000 0.627 179 A CB -0.494 18.525 19.000 0.031 0.000 0.815 179 A HN 0.362 nan 8.150 nan 0.000 0.443 180 L N -0.901 120.293 121.223 -0.048 0.000 2.131 180 L HA -0.090 4.254 4.340 0.007 0.000 0.206 180 L C 2.456 179.312 176.870 -0.022 0.000 1.087 180 L CA 0.616 55.438 54.840 -0.029 0.000 0.767 180 L CB -0.432 41.616 42.059 -0.018 0.000 0.917 180 L HN 0.211 nan 8.230 nan 0.000 0.441 181 V N -0.856 119.024 119.914 -0.058 0.000 2.343 181 V HA -0.305 3.819 4.120 0.007 0.000 0.247 181 V C 2.725 178.798 176.094 -0.036 0.000 1.051 181 V CA 2.048 64.306 62.300 -0.071 0.000 1.036 181 V CB -0.281 31.473 31.823 -0.115 0.000 0.654 181 V HN 0.489 nan 8.190 nan 0.000 0.451 182 S N -0.376 115.321 115.700 -0.004 0.000 2.356 182 S HA -0.143 4.331 4.470 0.007 0.000 0.223 182 S C 1.948 176.574 174.600 0.044 0.000 1.032 182 S CA 1.705 59.941 58.200 0.060 0.000 1.005 182 S CB -0.293 63.021 63.200 0.190 0.000 0.867 182 S HN 0.509 nan 8.310 nan 0.000 0.449 183 L N 1.290 122.533 121.223 0.032 0.000 2.056 183 L HA -0.065 4.279 4.340 0.007 0.000 0.207 183 L C 2.262 179.149 176.870 0.029 0.000 1.078 183 L CA 1.183 56.035 54.840 0.020 0.000 0.749 183 L CB -0.614 41.443 42.059 -0.003 0.000 0.901 183 L HN 0.341 nan 8.230 nan 0.000 0.433 184 N N -0.070 118.653 118.700 0.038 0.000 2.368 184 N HA -0.049 4.695 4.740 0.007 0.000 0.176 184 N C 1.358 176.927 175.510 0.098 0.000 1.021 184 N CA 0.918 54.019 53.050 0.085 0.000 0.888 184 N CB 0.225 38.787 38.487 0.126 0.000 0.995 184 N HN 0.365 nan 8.380 nan 0.000 0.437 185 K N -0.101 120.312 120.400 0.023 0.000 2.440 185 K HA 0.251 4.575 4.320 0.007 0.000 0.207 185 K C 0.396 177.002 176.600 0.009 0.000 1.112 185 K CA 0.105 56.388 56.287 -0.007 0.000 1.036 185 K CB 1.012 33.433 32.500 -0.131 0.000 0.935 185 K HN -0.067 nan 8.250 nan 0.000 0.564 186 K N 1.812 122.224 120.400 0.020 0.000 2.537 186 K HA 0.144 4.468 4.320 0.007 0.000 0.206 186 K C -0.423 176.197 176.600 0.033 0.000 1.041 186 K CA -0.192 56.110 56.287 0.026 0.000 1.090 186 K CB 0.638 33.156 32.500 0.030 0.000 0.833 186 K HN 0.070 nan 8.250 nan 0.000 0.493 187 R N -0.815 119.707 120.500 0.038 0.000 2.626 187 R HA 0.549 4.893 4.340 0.007 0.000 0.274 187 R C -0.777 175.548 176.300 0.043 0.000 1.031 187 R CA -0.893 55.227 56.100 0.033 0.000 0.898 187 R CB 1.375 31.691 30.300 0.027 0.000 1.222 187 R HN 0.036 nan 8.270 nan 0.000 0.455 188 G N -0.399 108.422 108.800 0.034 0.000 2.568 188 G HA2 0.608 4.572 3.960 0.007 0.000 0.313 188 G HA3 0.608 4.572 3.960 0.007 0.000 0.313 188 G C -0.445 174.466 174.900 0.018 0.000 1.227 188 G CA -0.327 44.796 45.100 0.038 0.000 0.979 188 G HN 0.662 nan 8.290 nan 0.000 0.486 189 G N -1.158 107.648 108.800 0.010 0.000 2.560 189 G HA2 0.421 4.385 3.960 0.007 0.000 0.212 189 G HA3 0.421 4.385 3.960 0.007 0.000 0.212 189 G C -0.232 174.642 174.900 -0.043 0.000 2.038 189 G CA -0.373 44.722 45.100 -0.009 0.000 0.728 189 G HN 0.561 nan 8.290 nan 0.000 0.784 190 I N 1.007 121.535 120.570 -0.070 0.000 2.404 190 I HA 0.488 4.662 4.170 0.007 0.000 0.293 190 I C 1.048 177.009 176.117 -0.259 0.000 0.992 190 I CA 0.366 61.599 61.300 -0.111 0.000 1.149 190 I CB 1.847 39.805 38.000 -0.071 0.000 1.315 190 I HN 0.760 nan 8.210 nan 0.000 0.446 191 G N 4.052 112.677 108.800 -0.290 0.000 2.148 191 G HA2 -0.231 3.733 3.960 0.007 0.000 0.254 191 G HA3 -0.231 3.733 3.960 0.007 0.000 0.254 191 G C 1.016 175.610 174.900 -0.509 0.000 0.981 191 G CA 0.314 45.100 45.100 -0.523 0.000 0.670 191 G HN 1.462 nan 8.290 nan 0.000 0.528 192 G N -1.138 107.523 108.800 -0.231 0.000 2.180 192 G HA2 -0.336 3.628 3.960 0.007 0.000 0.263 192 G HA3 -0.336 3.628 3.960 0.007 0.000 0.263 192 G C 0.228 175.158 174.900 0.050 0.000 0.989 192 G CA 1.133 46.193 45.100 -0.068 0.000 0.692 192 G HN 1.382 nan 8.290 nan 0.000 0.526 193 H N 1.380 120.462 119.070 0.020 0.000 2.767 193 H HA 0.403 4.960 4.556 0.003 0.000 0.316 193 H C 1.284 176.637 175.328 0.041 0.000 1.059 193 H CA 0.059 56.125 56.048 0.030 0.000 1.461 193 H CB 0.648 30.423 29.762 0.021 0.000 1.475 193 H HN 0.377 nan 8.280 nan 0.000 0.531 194 T N 0.988 115.655 114.554 0.189 0.000 2.899 194 T HA 0.032 4.386 4.350 0.007 0.000 0.295 194 T C -1.724 173.067 174.700 0.153 0.000 1.033 194 T CA -1.895 60.294 62.100 0.147 0.000 1.084 194 T CB 1.301 70.263 68.868 0.156 0.000 0.979 194 T HN 0.311 nan 8.240 nan 0.000 0.532 195 P HA -0.102 nan 4.420 nan 0.000 0.217 195 P C 1.004 178.400 177.300 0.160 0.000 1.148 195 P CA 0.856 64.018 63.100 0.103 0.000 0.828 195 P CB -0.162 31.576 31.700 0.064 0.000 0.783 196 Y N 1.036 121.385 120.300 0.081 0.000 2.200 196 Y HA -0.189 4.363 4.550 0.003 0.000 0.290 196 Y C 2.056 178.043 175.900 0.145 0.000 1.137 196 Y CA 1.646 59.823 58.100 0.128 0.000 1.163 196 Y CB -0.484 38.037 38.460 0.101 0.000 0.988 196 Y HN 0.006 nan 8.280 nan 0.000 0.518 197 E N 0.003 120.316 120.200 0.188 0.000 2.106 197 E HA -0.185 4.169 4.350 0.007 0.000 0.192 197 E C 2.233 178.805 176.600 -0.047 0.000 0.984 197 E CA 1.518 57.946 56.400 0.047 0.000 0.806 197 E CB -0.195 29.528 29.700 0.037 0.000 0.750 197 E HN 0.524 nan 8.360 nan 0.000 0.458 198 I N 0.431 121.001 120.570 0.000 0.000 2.179 198 I HA -0.293 3.881 4.170 0.007 0.000 0.242 198 I C 2.471 178.565 176.117 -0.039 0.000 1.088 198 I CA 1.246 62.532 61.300 -0.024 0.000 1.357 198 I CB -0.318 37.695 38.000 0.022 0.000 1.051 198 I HN 0.151 nan 8.210 nan 0.000 0.409 199 Y N 1.653 121.891 120.300 -0.104 0.000 2.145 199 Y HA -0.295 4.258 4.550 0.005 0.000 0.286 199 Y C 2.380 178.240 175.900 -0.066 0.000 1.145 199 Y CA 1.714 59.760 58.100 -0.091 0.000 1.148 199 Y CB -0.358 38.053 38.460 -0.082 0.000 0.981 199 Y HN 0.083 nan 8.280 nan 0.000 0.507 200 L N 0.802 121.952 121.223 -0.123 0.000 2.079 200 L HA -0.181 4.163 4.340 0.007 0.000 0.210 200 L C 2.160 178.944 176.870 -0.143 0.000 1.081 200 L CA 2.469 57.208 54.840 -0.169 0.000 0.752 200 L CB -0.952 40.996 42.059 -0.184 0.000 0.896 200 L HN 0.328 nan 8.230 nan 0.000 0.433 201 E N -0.257 119.866 120.200 -0.128 0.000 2.047 201 E HA -0.177 4.177 4.350 0.007 0.000 0.191 201 E C 2.343 178.903 176.600 -0.066 0.000 0.987 201 E CA 1.528 57.884 56.400 -0.074 0.000 0.799 201 E CB -0.394 29.245 29.700 -0.103 0.000 0.752 201 E HN 0.719 nan 8.360 nan 0.000 0.449 202 S N -0.212 115.396 115.700 -0.154 0.000 2.399 202 S HA -0.199 4.275 4.470 0.007 0.000 0.231 202 S C 2.030 176.564 174.600 -0.110 0.000 1.022 202 S CA 1.329 59.428 58.200 -0.168 0.000 0.983 202 S CB -0.320 62.706 63.200 -0.289 0.000 0.803 202 S HN 0.255 nan 8.310 nan 0.000 0.480 203 E N 1.386 121.478 120.200 -0.181 0.000 2.046 203 E HA -0.152 4.202 4.350 0.007 0.000 0.190 203 E C 1.952 178.533 176.600 -0.031 0.000 0.982 203 E CA 1.500 57.830 56.400 -0.117 0.000 0.800 203 E CB -0.624 28.943 29.700 -0.223 0.000 0.756 203 E HN 0.799 nan 8.360 nan 0.000 0.449 204 H N -0.478 118.535 119.070 -0.095 0.000 2.352 204 H HA -0.104 4.458 4.556 0.009 0.000 0.299 204 H C 1.880 177.181 175.328 -0.045 0.000 1.097 204 H CA 2.659 58.670 56.048 -0.061 0.000 1.311 204 H CB -0.497 29.227 29.762 -0.062 0.000 1.377 204 H HN 0.310 nan 8.280 nan 0.000 0.504 205 T N -2.167 112.305 114.554 -0.137 0.000 3.072 205 T HA -0.066 4.288 4.350 0.007 0.000 0.266 205 T C 1.087 175.707 174.700 -0.134 0.000 1.127 205 T CA 0.583 62.582 62.100 -0.168 0.000 1.107 205 T CB -0.021 68.810 68.868 -0.062 0.000 0.910 205 T HN 0.377 nan 8.240 nan 0.000 0.513 206 K N 0.000 120.344 120.400 -0.093 0.000 2.780 206 K HA 0.000 4.324 4.320 0.007 0.000 0.191 206 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 206 K CB 0.000 32.520 32.500 0.034 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543