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 3ksv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAANCIFCKI IKGDIPCAKV AETSKALAFM DINPLSRGHM LVIPKEHASC DATA SEQUENCE LHELGMEDAA DVGVLLAKAS RAVAGPDGSM QYNVLQNNGS LAHQEVPHVH DATA SEQUENCE FHIIPKTDEK TGLKIGWDTV KVASDELAED AKRYSEAIAK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 A N 1.357 123.972 122.820 -0.341 0.000 2.014 2 A HA 0.365 4.682 4.320 -0.006 0.000 0.218 2 A C 2.153 179.618 177.584 -0.198 0.000 1.163 2 A CA 1.920 53.642 52.037 -0.525 0.000 0.652 2 A CB -0.205 18.473 19.000 -0.537 0.000 0.808 2 A HN 1.029 nan 8.150 nan 0.000 0.449 3 A N 0.943 123.687 122.820 -0.126 0.000 1.865 3 A HA -0.165 4.152 4.320 -0.006 0.000 0.217 3 A C 1.331 178.882 177.584 -0.057 0.000 1.191 3 A CA 1.653 53.648 52.037 -0.071 0.000 0.623 3 A CB -0.523 18.445 19.000 -0.053 0.000 0.826 3 A HN 0.503 nan 8.150 nan 0.000 0.444 4 N N -0.815 117.854 118.700 -0.051 0.000 2.389 4 N HA 0.126 4.863 4.740 -0.006 0.000 0.237 4 N C -0.598 174.890 175.510 -0.037 0.000 1.148 4 N CA 0.036 53.062 53.050 -0.040 0.000 0.854 4 N CB -0.246 38.224 38.487 -0.029 0.000 1.115 4 N HN 0.394 nan 8.380 nan 0.000 0.492 5 C N 1.634 120.915 119.300 -0.032 0.000 2.223 5 C HA 0.356 4.813 4.460 -0.006 0.000 0.324 5 C C 2.140 177.098 174.990 -0.054 0.000 1.196 5 C CA -1.132 57.892 59.018 0.009 0.000 1.628 5 C CB -1.503 26.335 27.740 0.163 0.000 2.229 5 C HN 0.617 nan 8.230 nan 0.000 0.486 6 I N 2.295 122.755 120.570 -0.183 0.000 2.423 6 I HA -0.049 4.118 4.170 -0.006 0.000 0.254 6 I C 1.265 177.271 176.117 -0.185 0.000 1.151 6 I CA 1.907 63.068 61.300 -0.232 0.000 1.421 6 I CB -0.509 37.294 38.000 -0.328 0.000 1.079 6 I HN 0.505 nan 8.210 nan 0.000 0.431 7 F N 1.184 121.068 119.950 -0.110 0.000 2.234 7 F HA -0.007 4.519 4.527 -0.002 0.000 0.296 7 F C 2.686 178.396 175.800 -0.149 0.000 1.089 7 F CA 0.296 58.170 58.000 -0.209 0.000 1.343 7 F CB -1.339 37.379 39.000 -0.470 0.000 1.040 7 F HN 0.240 nan 8.300 nan 0.000 0.498 8 C N 0.417 119.812 119.300 0.157 0.000 2.425 8 C HA -0.165 4.291 4.460 -0.006 0.000 0.277 8 C C 2.727 177.750 174.990 0.056 0.000 1.280 8 C CA 0.837 59.947 59.018 0.153 0.000 1.744 8 C CB -0.913 26.923 27.740 0.160 0.000 1.989 8 C HN 0.407 nan 8.230 nan 0.000 0.491 9 K N 0.576 120.983 120.400 0.012 0.000 2.026 9 K HA -0.096 4.221 4.320 -0.006 0.000 0.208 9 K C 1.728 178.306 176.600 -0.037 0.000 1.048 9 K CA 1.341 57.615 56.287 -0.022 0.000 0.929 9 K CB -0.273 32.198 32.500 -0.048 0.000 0.713 9 K HN 0.493 nan 8.250 nan 0.000 0.439 10 I N 1.054 121.593 120.570 -0.053 0.000 2.163 10 I HA -0.298 3.868 4.170 -0.006 0.000 0.243 10 I C 2.242 178.317 176.117 -0.070 0.000 1.085 10 I CA 1.336 62.568 61.300 -0.112 0.000 1.347 10 I CB -0.255 37.607 38.000 -0.230 0.000 1.044 10 I HN 0.101 nan 8.210 nan 0.000 0.408 11 I N 0.261 120.825 120.570 -0.010 0.000 2.226 11 I HA -0.276 3.890 4.170 -0.006 0.000 0.245 11 I C 2.441 178.569 176.117 0.019 0.000 1.100 11 I CA 1.247 62.562 61.300 0.025 0.000 1.374 11 I CB -0.279 37.774 38.000 0.087 0.000 1.057 11 I HN -0.018 nan 8.210 nan 0.000 0.413 12 K N 0.127 120.537 120.400 0.016 0.000 2.459 12 K HA 0.234 4.551 4.320 -0.006 0.000 0.193 12 K C 1.275 177.871 176.600 -0.006 0.000 1.030 12 K CA 0.663 56.956 56.287 0.010 0.000 1.026 12 K CB -0.082 32.425 32.500 0.011 0.000 0.809 12 K HN 0.717 nan 8.250 nan 0.000 0.504 13 G N 1.187 109.975 108.800 -0.020 0.000 2.141 13 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.231 13 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.231 13 G C 0.433 175.313 174.900 -0.033 0.000 0.984 13 G CA 0.347 45.430 45.100 -0.029 0.000 0.660 13 G HN 0.448 nan 8.290 nan 0.000 0.525 14 D N -0.124 120.256 120.400 -0.033 0.000 2.277 14 D HA 0.142 4.778 4.640 -0.006 0.000 0.208 14 D C 1.277 177.550 176.300 -0.044 0.000 0.962 14 D CA 0.805 54.784 54.000 -0.034 0.000 0.865 14 D CB 0.585 41.366 40.800 -0.030 0.000 0.939 14 D HN 0.546 nan 8.370 nan 0.000 0.510 15 I N 1.914 122.448 120.570 -0.058 0.000 2.498 15 I HA 0.219 4.386 4.170 -0.006 0.000 0.290 15 I C -2.366 173.698 176.117 -0.088 0.000 1.032 15 I CA -2.147 59.111 61.300 -0.071 0.000 1.073 15 I CB 2.777 40.726 38.000 -0.085 0.000 1.251 15 I HN -0.300 nan 8.210 nan 0.000 0.426 16 P HA 0.273 nan 4.420 nan 0.000 0.277 16 P C -1.051 176.183 177.300 -0.110 0.000 1.240 16 P CA -0.411 62.641 63.100 -0.081 0.000 0.798 16 P CB 1.533 33.201 31.700 -0.054 0.000 0.979 17 C N 1.870 121.096 119.300 -0.122 0.000 3.146 17 C HA 0.578 5.035 4.460 -0.006 0.000 0.405 17 C C -0.341 174.593 174.990 -0.093 0.000 1.012 17 C CA -0.369 58.558 59.018 -0.150 0.000 1.217 17 C CB 0.516 28.052 27.740 -0.340 0.000 1.599 17 C HN 0.788 nan 8.230 nan 0.000 0.567 18 A N 5.051 127.852 122.820 -0.033 0.000 2.491 18 A HA 0.382 4.698 4.320 -0.006 0.000 0.261 18 A C 0.148 177.761 177.584 0.049 0.000 1.101 18 A CA 0.361 52.402 52.037 0.007 0.000 0.772 18 A CB 0.130 19.144 19.000 0.022 0.000 1.043 18 A HN 0.810 nan 8.150 nan 0.000 0.501 19 K N 3.505 123.930 120.400 0.042 0.000 2.316 19 K HA 0.327 4.643 4.320 -0.006 0.000 0.289 19 K C 0.378 177.021 176.600 0.072 0.000 1.070 19 K CA -0.402 55.933 56.287 0.079 0.000 0.928 19 K CB 0.705 33.231 32.500 0.043 0.000 1.039 19 K HN 0.425 nan 8.250 nan 0.000 0.480 20 V N 3.154 123.123 119.914 0.091 0.000 2.788 20 V HA 0.051 4.167 4.120 -0.006 0.000 0.251 20 V C 0.490 176.597 176.094 0.021 0.000 1.068 20 V CA 1.409 63.736 62.300 0.045 0.000 1.090 20 V CB -0.063 31.779 31.823 0.032 0.000 0.710 20 V HN 0.902 nan 8.190 nan 0.000 0.467 21 A N -0.596 122.240 122.820 0.026 0.000 2.597 21 A HA 0.718 5.034 4.320 -0.006 0.000 0.292 21 A C -1.076 176.521 177.584 0.021 0.000 1.057 21 A CA -0.496 51.547 52.037 0.010 0.000 0.674 21 A CB 1.646 20.638 19.000 -0.013 0.000 1.278 21 A HN 0.150 nan 8.150 nan 0.000 0.416 22 E N 0.213 120.422 120.200 0.014 0.000 2.304 22 E HA 0.627 4.974 4.350 -0.006 0.000 0.277 22 E C -0.505 176.100 176.600 0.008 0.000 0.898 22 E CA -0.092 56.320 56.400 0.019 0.000 0.764 22 E CB 1.859 31.575 29.700 0.026 0.000 1.216 22 E HN 1.039 nan 8.360 nan 0.000 0.419 23 T N -0.215 114.343 114.554 0.007 0.000 2.807 23 T HA 0.325 4.671 4.350 -0.006 0.000 0.277 23 T C 1.281 175.986 174.700 0.009 0.000 1.006 23 T CA 0.074 62.175 62.100 0.002 0.000 1.006 23 T CB 0.995 69.858 68.868 -0.008 0.000 1.274 23 T HN 0.387 nan 8.240 nan 0.000 0.569 24 S N 0.477 116.181 115.700 0.007 0.000 2.370 24 S HA -0.073 4.394 4.470 -0.006 0.000 0.226 24 S C 1.449 176.060 174.600 0.018 0.000 1.033 24 S CA 0.614 58.821 58.200 0.011 0.000 1.011 24 S CB -0.487 62.717 63.200 0.008 0.000 0.852 24 S HN 0.630 nan 8.310 nan 0.000 0.457 25 K N 1.187 121.597 120.400 0.016 0.000 2.374 25 K HA 0.573 4.889 4.320 -0.006 0.000 0.202 25 K C 0.158 176.778 176.600 0.033 0.000 1.040 25 K CA 0.442 56.743 56.287 0.024 0.000 1.085 25 K CB 1.142 33.651 32.500 0.015 0.000 0.873 25 K HN 0.479 nan 8.250 nan 0.000 0.539 26 A N 0.748 123.584 122.820 0.026 0.000 2.587 26 A HA 0.747 5.063 4.320 -0.006 0.000 0.293 26 A C -1.806 175.795 177.584 0.027 0.000 1.087 26 A CA -0.618 51.435 52.037 0.025 0.000 0.692 26 A CB 1.470 20.466 19.000 -0.007 0.000 1.291 26 A HN 0.089 nan 8.150 nan 0.000 0.407 27 L N 0.190 121.430 121.223 0.028 0.000 2.409 27 L HA 0.883 5.220 4.340 -0.006 0.000 0.262 27 L C -0.159 176.697 176.870 -0.024 0.000 0.992 27 L CA -0.002 54.869 54.840 0.051 0.000 0.817 27 L CB 2.116 44.257 42.059 0.137 0.000 1.350 27 L HN 1.260 nan 8.230 nan 0.000 0.411 28 A N 2.885 125.699 122.820 -0.010 0.000 2.365 28 A HA 0.929 5.245 4.320 -0.006 0.000 0.318 28 A C -1.346 176.249 177.584 0.018 0.000 1.091 28 A CA -0.355 51.596 52.037 -0.144 0.000 0.763 28 A CB 1.008 19.941 19.000 -0.113 0.000 1.248 28 A HN 0.694 nan 8.150 nan 0.000 0.442 29 F N -0.582 119.332 119.950 -0.060 0.000 2.779 29 F HA 0.756 5.277 4.527 -0.010 0.000 0.316 29 F C -0.721 175.063 175.800 -0.028 0.000 1.164 29 F CA -1.605 56.370 58.000 -0.042 0.000 0.924 29 F CB 0.838 39.812 39.000 -0.044 0.000 1.348 29 F HN 0.337 nan 8.300 nan 0.000 0.467 30 M N 1.705 121.458 119.600 0.254 0.000 2.241 30 M HA 0.216 4.693 4.480 -0.006 0.000 0.335 30 M C -0.557 175.850 176.300 0.179 0.000 1.122 30 M CA -0.020 55.365 55.300 0.141 0.000 1.164 30 M CB 0.467 33.131 32.600 0.107 0.000 1.459 30 M HN 0.635 nan 8.290 nan 0.000 0.461 31 D N 2.331 122.749 120.400 0.030 0.000 2.295 31 D HA 0.236 4.873 4.640 -0.006 0.000 0.248 31 D C 0.900 177.193 176.300 -0.012 0.000 1.154 31 D CA -0.272 53.702 54.000 -0.044 0.000 0.857 31 D CB 0.774 41.307 40.800 -0.445 0.000 1.117 31 D HN 0.626 nan 8.370 nan 0.000 0.468 32 I N 0.781 121.375 120.570 0.040 0.000 3.564 32 I HA 0.139 4.306 4.170 -0.006 0.000 0.294 32 I C -0.132 175.993 176.117 0.014 0.000 1.289 32 I CA 0.097 61.414 61.300 0.029 0.000 1.325 32 I CB -0.153 37.865 38.000 0.031 0.000 1.039 32 I HN 0.073 nan 8.210 nan 0.000 0.474 33 N N 2.904 121.604 118.700 -0.001 0.000 2.818 33 N HA 0.336 5.072 4.740 -0.006 0.000 0.301 33 N C -2.562 172.946 175.510 -0.005 0.000 1.821 33 N CA -1.316 51.741 53.050 0.012 0.000 0.930 33 N CB 0.739 39.245 38.487 0.033 0.000 1.263 33 N HN 0.254 nan 8.380 nan 0.000 0.487 34 P HA 0.095 nan 4.420 nan 0.000 0.274 34 P C 0.451 177.882 177.300 0.218 0.000 1.231 34 P CA -0.326 62.821 63.100 0.079 0.000 0.790 34 P CB 1.679 33.443 31.700 0.106 0.000 0.951 35 L N 0.165 121.636 121.223 0.414 0.000 2.446 35 L HA 0.066 4.402 4.340 -0.006 0.000 0.219 35 L C 1.126 178.071 176.870 0.125 0.000 1.116 35 L CA 0.709 55.665 54.840 0.194 0.000 0.844 35 L CB -0.237 41.892 42.059 0.117 0.000 0.970 35 L HN 0.547 nan 8.230 nan 0.000 0.457 36 S N -1.412 114.382 115.700 0.156 0.000 2.588 36 S HA 0.458 4.925 4.470 -0.006 0.000 0.269 36 S C -0.755 173.916 174.600 0.118 0.000 1.157 36 S CA -1.071 57.188 58.200 0.098 0.000 0.824 36 S CB 2.169 65.404 63.200 0.058 0.000 1.126 36 S HN 0.035 nan 8.310 nan 0.000 0.464 37 R N 0.591 121.140 120.500 0.081 0.000 2.484 37 R HA 0.494 4.831 4.340 -0.006 0.000 0.293 37 R C 1.492 177.839 176.300 0.078 0.000 1.023 37 R CA 1.695 57.838 56.100 0.073 0.000 1.037 37 R CB -0.624 29.706 30.300 0.049 0.000 0.951 37 R HN 1.961 nan 8.270 nan 0.000 0.418 38 G N 2.649 111.501 108.800 0.086 0.000 2.175 38 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.244 38 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.244 38 G C -0.035 174.938 174.900 0.121 0.000 0.982 38 G CA 0.339 45.485 45.100 0.076 0.000 0.641 38 G HN 0.929 nan 8.290 nan 0.000 0.527 39 H N 1.042 120.136 119.070 0.040 0.000 3.107 39 H HA 0.458 5.009 4.556 -0.007 0.000 0.301 39 H C 1.032 176.390 175.328 0.049 0.000 0.981 39 H CA 0.622 56.706 56.048 0.059 0.000 1.443 39 H CB 0.115 29.929 29.762 0.086 0.000 1.479 39 H HN 0.609 nan 8.280 nan 0.000 0.564 40 M N 4.056 123.862 119.600 0.343 0.000 2.719 40 M HA 0.547 5.024 4.480 -0.006 0.000 0.291 40 M C -1.978 174.364 176.300 0.071 0.000 1.264 40 M CA -1.152 54.216 55.300 0.112 0.000 0.811 40 M CB 2.418 35.021 32.600 0.005 0.000 1.756 40 M HN 0.371 nan 8.290 nan 0.000 0.464 41 L N 1.217 122.305 121.223 -0.225 0.000 2.381 41 L HA 0.814 5.151 4.340 -0.006 0.000 0.268 41 L C -1.283 175.287 176.870 -0.501 0.000 0.997 41 L CA -1.121 53.475 54.840 -0.407 0.000 0.818 41 L CB 2.407 44.025 42.059 -0.735 0.000 1.310 41 L HN 0.546 nan 8.230 nan 0.000 0.416 42 V N 3.916 123.656 119.914 -0.291 0.000 2.444 42 V HA 0.541 4.657 4.120 -0.006 0.000 0.294 42 V C -0.295 175.726 176.094 -0.121 0.000 1.022 42 V CA -0.445 61.723 62.300 -0.219 0.000 0.850 42 V CB 1.924 33.671 31.823 -0.126 0.000 0.992 42 V HN 0.626 nan 8.190 nan 0.000 0.426 43 I N 3.576 124.049 120.570 -0.162 0.000 2.689 43 I HA 0.796 4.962 4.170 -0.006 0.000 0.299 43 I C -2.732 173.432 176.117 0.077 0.000 1.059 43 I CA -2.671 58.607 61.300 -0.037 0.000 1.055 43 I CB 2.886 40.745 38.000 -0.235 0.000 1.243 43 I HN 0.367 nan 8.210 nan 0.000 0.425 44 P HA 0.203 nan 4.420 nan 0.000 0.275 44 P C -0.471 176.975 177.300 0.243 0.000 1.228 44 P CA -0.288 62.904 63.100 0.153 0.000 0.786 44 P CB 1.435 33.199 31.700 0.107 0.000 0.927 45 K N 0.458 120.953 120.400 0.159 0.000 2.097 45 K HA -0.101 4.216 4.320 -0.006 0.000 0.205 45 K C 1.104 177.825 176.600 0.201 0.000 1.050 45 K CA 0.937 57.330 56.287 0.177 0.000 0.938 45 K CB 0.010 32.574 32.500 0.107 0.000 0.718 45 K HN 0.568 nan 8.250 nan 0.000 0.442 46 E N 1.422 121.690 120.200 0.112 0.000 2.414 46 E HA -0.105 4.241 4.350 -0.006 0.000 0.263 46 E C -0.824 175.739 176.600 -0.062 0.000 1.000 46 E CA -0.052 56.378 56.400 0.051 0.000 0.914 46 E CB 0.441 30.144 29.700 0.006 0.000 0.948 46 E HN 0.114 nan 8.360 nan 0.000 0.444 47 H N 2.911 121.908 119.070 -0.122 0.000 3.224 47 H HA 0.320 4.872 4.556 -0.006 0.000 0.265 47 H C -0.962 174.203 175.328 -0.271 0.000 1.461 47 H CA 0.063 55.928 56.048 -0.305 0.000 1.509 47 H CB -0.139 29.593 29.762 -0.050 0.000 1.686 47 H HN 0.428 nan 8.280 nan 0.000 0.514 48 A N 3.443 125.910 122.820 -0.588 0.000 2.276 48 A HA 0.294 4.610 4.320 -0.006 0.000 0.316 48 A C 1.289 178.572 177.584 -0.502 0.000 1.229 48 A CA -0.075 51.718 52.037 -0.406 0.000 0.851 48 A CB 0.957 19.805 19.000 -0.253 0.000 1.165 48 A HN 0.726 nan 8.150 nan 0.000 0.513 49 S N 1.230 116.699 115.700 -0.386 0.000 2.406 49 S HA -0.029 4.437 4.470 -0.006 0.000 0.228 49 S C 0.670 175.167 174.600 -0.171 0.000 1.020 49 S CA 1.188 59.232 58.200 -0.261 0.000 0.965 49 S CB -0.380 62.742 63.200 -0.129 0.000 0.798 49 S HN 0.848 nan 8.310 nan 0.000 0.488 50 C N 0.159 119.312 119.300 -0.246 0.000 2.971 50 C HA 0.557 5.014 4.460 -0.006 0.000 0.310 50 C C 1.246 176.073 174.990 -0.271 0.000 1.285 50 C CA -0.894 57.979 59.018 -0.241 0.000 1.593 50 C CB 1.107 28.686 27.740 -0.269 0.000 2.076 50 C HN 0.474 nan 8.230 nan 0.000 0.472 51 L N 1.428 122.567 121.223 -0.141 0.000 2.131 51 L HA -0.109 4.227 4.340 -0.006 0.000 0.210 51 L C 2.415 179.261 176.870 -0.040 0.000 1.092 51 L CA 2.362 57.167 54.840 -0.059 0.000 0.759 51 L CB -0.861 41.198 42.059 0.001 0.000 0.903 51 L HN 0.960 nan 8.230 nan 0.000 0.435 52 H N -2.725 116.329 119.070 -0.026 0.000 2.559 52 H HA 0.055 4.608 4.556 -0.005 0.000 0.273 52 H C 1.518 176.834 175.328 -0.020 0.000 1.000 52 H CA 1.073 57.107 56.048 -0.024 0.000 1.195 52 H CB -0.387 29.356 29.762 -0.031 0.000 1.368 52 H HN 0.502 nan 8.280 nan 0.000 0.592 53 E N 0.140 120.148 120.200 -0.320 0.000 2.474 53 E HA 0.092 4.438 4.350 -0.006 0.000 0.195 53 E C -0.270 176.267 176.600 -0.105 0.000 1.039 53 E CA -0.347 55.932 56.400 -0.201 0.000 0.881 53 E CB 0.400 29.933 29.700 -0.277 0.000 0.970 53 E HN 0.262 nan 8.360 nan 0.000 0.486 54 L N 1.219 122.394 121.223 -0.080 0.000 2.397 54 L HA 0.249 4.585 4.340 -0.006 0.000 0.271 54 L C 0.632 177.495 176.870 -0.012 0.000 1.148 54 L CA 0.158 54.974 54.840 -0.040 0.000 0.825 54 L CB 0.889 42.942 42.059 -0.010 0.000 1.117 54 L HN -0.086 nan 8.230 nan 0.000 0.456 55 G N 3.531 112.326 108.800 -0.008 0.000 2.544 55 G HA2 0.230 4.186 3.960 -0.006 0.000 0.242 55 G HA3 0.230 4.186 3.960 -0.006 0.000 0.242 55 G C 0.761 175.664 174.900 0.006 0.000 1.247 55 G CA -0.555 44.546 45.100 0.002 0.000 0.840 55 G HN 0.701 nan 8.290 nan 0.000 0.578 56 M N 0.675 120.280 119.600 0.007 0.000 2.117 56 M HA -0.020 4.456 4.480 -0.006 0.000 0.262 56 M C 2.391 178.693 176.300 0.004 0.000 1.065 56 M CA 1.262 56.567 55.300 0.007 0.000 1.114 56 M CB -0.780 31.825 32.600 0.007 0.000 1.361 56 M HN 0.682 nan 8.290 nan 0.000 0.408 57 E N 0.080 120.282 120.200 0.003 0.000 2.106 57 E HA -0.162 4.184 4.350 -0.006 0.000 0.192 57 E C 1.579 178.179 176.600 -0.000 0.000 0.984 57 E CA 1.473 57.874 56.400 0.001 0.000 0.806 57 E CB -0.362 29.340 29.700 0.003 0.000 0.750 57 E HN 0.533 nan 8.360 nan 0.000 0.458 58 D N 0.143 120.545 120.400 0.004 0.000 2.178 58 D HA -0.084 4.553 4.640 -0.006 0.000 0.202 58 D C 1.721 178.023 176.300 0.002 0.000 0.974 58 D CA 1.300 55.303 54.000 0.006 0.000 0.841 58 D CB -0.151 40.655 40.800 0.011 0.000 0.953 58 D HN 0.235 nan 8.370 nan 0.000 0.478 59 A N 0.873 123.695 122.820 0.004 0.000 1.898 59 A HA 0.063 4.380 4.320 -0.006 0.000 0.216 59 A C 2.263 179.833 177.584 -0.023 0.000 1.181 59 A CA 1.693 53.731 52.037 0.002 0.000 0.620 59 A CB -0.832 18.176 19.000 0.013 0.000 0.819 59 A HN 0.228 nan 8.150 nan 0.000 0.442 60 A N -0.059 122.750 122.820 -0.019 0.000 1.877 60 A HA -0.211 4.106 4.320 -0.006 0.000 0.216 60 A C 1.861 179.422 177.584 -0.039 0.000 1.186 60 A CA 2.196 54.217 52.037 -0.027 0.000 0.620 60 A CB -0.735 18.255 19.000 -0.017 0.000 0.822 60 A HN 0.512 nan 8.150 nan 0.000 0.443 61 D N -0.842 119.539 120.400 -0.032 0.000 2.117 61 D HA -0.097 4.539 4.640 -0.006 0.000 0.198 61 D C 1.807 178.071 176.300 -0.060 0.000 0.982 61 D CA 1.346 55.325 54.000 -0.036 0.000 0.828 61 D CB -0.003 40.785 40.800 -0.019 0.000 0.967 61 D HN 0.140 nan 8.370 nan 0.000 0.464 62 V N 0.005 119.877 119.914 -0.070 0.000 2.358 62 V HA -0.076 4.041 4.120 -0.006 0.000 0.246 62 V C 2.493 178.456 176.094 -0.218 0.000 1.047 62 V CA 1.784 64.008 62.300 -0.127 0.000 1.035 62 V CB -0.922 30.843 31.823 -0.097 0.000 0.658 62 V HN 0.354 nan 8.190 nan 0.000 0.452 63 G N -0.191 108.500 108.800 -0.182 0.000 2.440 63 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.218 63 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.218 63 G C 1.680 176.494 174.900 -0.143 0.000 1.154 63 G CA 1.293 46.281 45.100 -0.187 0.000 0.767 63 G HN 0.375 nan 8.290 nan 0.000 0.552 64 V N 0.494 120.347 119.914 -0.102 0.000 2.307 64 V HA -0.098 4.018 4.120 -0.006 0.000 0.245 64 V C 2.671 178.713 176.094 -0.088 0.000 1.045 64 V CA 1.547 63.801 62.300 -0.078 0.000 1.024 64 V CB -0.387 31.403 31.823 -0.054 0.000 0.651 64 V HN 0.335 nan 8.190 nan 0.000 0.449 65 L N -0.398 120.766 121.223 -0.098 0.000 2.083 65 L HA -0.122 4.214 4.340 -0.006 0.000 0.209 65 L C 2.149 178.941 176.870 -0.129 0.000 1.083 65 L CA 1.753 56.533 54.840 -0.100 0.000 0.752 65 L CB -0.809 41.194 42.059 -0.092 0.000 0.899 65 L HN 0.277 nan 8.230 nan 0.000 0.433 66 L N -0.262 120.851 121.223 -0.183 0.000 2.046 66 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 66 L C 2.513 179.304 176.870 -0.132 0.000 1.077 66 L CA 2.107 56.823 54.840 -0.206 0.000 0.747 66 L CB -1.068 40.779 42.059 -0.355 0.000 0.896 66 L HN 0.284 nan 8.230 nan 0.000 0.432 67 A N -0.875 121.879 122.820 -0.108 0.000 1.902 67 A HA -0.219 4.098 4.320 -0.006 0.000 0.217 67 A C 2.326 179.871 177.584 -0.065 0.000 1.181 67 A CA 1.869 53.867 52.037 -0.065 0.000 0.623 67 A CB -0.464 18.505 19.000 -0.052 0.000 0.818 67 A HN 0.491 nan 8.150 nan 0.000 0.443 68 K N -0.340 120.017 120.400 -0.072 0.000 2.025 68 K HA -0.045 4.272 4.320 -0.006 0.000 0.207 68 K C 2.355 178.906 176.600 -0.083 0.000 1.049 68 K CA 1.097 57.344 56.287 -0.066 0.000 0.933 68 K CB -0.347 32.118 32.500 -0.058 0.000 0.714 68 K HN 0.424 nan 8.250 nan 0.000 0.438 69 A N 1.717 124.478 122.820 -0.099 0.000 1.908 69 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 69 A C 2.244 179.724 177.584 -0.173 0.000 1.181 69 A CA 2.298 54.264 52.037 -0.118 0.000 0.627 69 A CB -0.813 18.116 19.000 -0.118 0.000 0.818 69 A HN 0.432 nan 8.150 nan 0.000 0.445 70 S N -0.017 115.569 115.700 -0.189 0.000 2.400 70 S HA -0.230 4.237 4.470 -0.006 0.000 0.232 70 S C 1.964 176.390 174.600 -0.291 0.000 1.025 70 S CA 1.412 59.410 58.200 -0.337 0.000 0.993 70 S CB -0.465 62.656 63.200 -0.132 0.000 0.808 70 S HN 0.629 nan 8.310 nan 0.000 0.478 71 R N 1.355 121.771 120.500 -0.139 0.000 2.092 71 R HA 0.177 4.513 4.340 -0.006 0.000 0.231 71 R C 2.796 179.036 176.300 -0.100 0.000 1.119 71 R CA 1.157 57.204 56.100 -0.087 0.000 0.970 71 R CB -0.756 29.514 30.300 -0.049 0.000 0.864 71 R HN 0.569 nan 8.270 nan 0.000 0.440 72 A N 0.622 123.375 122.820 -0.112 0.000 1.877 72 A HA -0.119 4.198 4.320 -0.006 0.000 0.216 72 A C 2.298 179.810 177.584 -0.120 0.000 1.186 72 A CA 1.430 53.410 52.037 -0.094 0.000 0.620 72 A CB -0.532 18.419 19.000 -0.081 0.000 0.822 72 A HN 0.124 nan 8.150 nan 0.000 0.443 73 V N -0.278 119.511 119.914 -0.208 0.000 2.548 73 V HA -0.161 3.955 4.120 -0.006 0.000 0.249 73 V C 2.930 178.894 176.094 -0.218 0.000 1.055 73 V CA 1.597 63.747 62.300 -0.251 0.000 1.065 73 V CB -0.950 30.626 31.823 -0.413 0.000 0.681 73 V HN 0.604 nan 8.190 nan 0.000 0.462 74 A N -0.746 121.940 122.820 -0.225 0.000 2.067 74 A HA 0.360 4.677 4.320 -0.006 0.000 0.219 74 A C 1.443 179.029 177.584 0.002 0.000 1.158 74 A CA 1.344 53.365 52.037 -0.026 0.000 0.661 74 A CB -0.648 18.386 19.000 0.057 0.000 0.801 74 A HN 1.188 nan 8.150 nan 0.000 0.452 75 G N -2.108 106.675 108.800 -0.028 0.000 2.710 75 G HA2 -0.064 3.893 3.960 -0.006 0.000 0.668 75 G HA3 -0.064 3.893 3.960 -0.006 0.000 0.668 75 G C -1.432 173.465 174.900 -0.006 0.000 1.320 75 G CA -0.288 44.805 45.100 -0.012 0.000 0.860 75 G HN 0.065 nan 8.290 nan 0.000 0.538 76 P HA 0.039 nan 4.420 nan 0.000 0.218 76 P C 1.220 178.521 177.300 0.002 0.000 1.148 76 P CA 2.002 65.101 63.100 -0.002 0.000 0.822 76 P CB 0.036 31.736 31.700 -0.001 0.000 0.784 77 D N -2.669 117.735 120.400 0.006 0.000 2.398 77 D HA 0.140 4.776 4.640 -0.006 0.000 0.210 77 D C 1.237 177.546 176.300 0.015 0.000 1.094 77 D CA 0.327 54.332 54.000 0.009 0.000 0.839 77 D CB -0.719 40.086 40.800 0.008 0.000 0.963 77 D HN 0.155 nan 8.370 nan 0.000 0.506 78 G N 0.730 109.542 108.800 0.021 0.000 2.153 78 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.252 78 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.252 78 G C 0.967 175.898 174.900 0.051 0.000 0.994 78 G CA 0.814 45.937 45.100 0.038 0.000 0.698 78 G HN 0.704 nan 8.290 nan 0.000 0.521 79 S N -1.619 114.106 115.700 0.041 0.000 2.548 79 S HA 0.489 4.955 4.470 -0.006 0.000 0.215 79 S C 1.055 175.687 174.600 0.054 0.000 0.976 79 S CA 0.865 59.087 58.200 0.037 0.000 0.908 79 S CB 0.220 63.433 63.200 0.022 0.000 0.781 79 S HN 0.856 nan 8.310 nan 0.000 0.519 80 M N 3.187 122.837 119.600 0.083 0.000 2.162 80 M HA 0.338 4.814 4.480 -0.006 0.000 0.356 80 M C -0.299 176.125 176.300 0.207 0.000 1.303 80 M CA -0.139 55.228 55.300 0.110 0.000 1.116 80 M CB 0.634 33.289 32.600 0.092 0.000 1.632 80 M HN 0.212 nan 8.290 nan 0.000 0.469 81 Q N 4.184 124.059 119.800 0.125 0.000 2.260 81 Q HA 0.583 4.919 4.340 -0.006 0.000 0.238 81 Q C -1.493 174.602 176.000 0.158 0.000 0.948 81 Q CA -0.333 55.496 55.803 0.044 0.000 0.895 81 Q CB 1.224 29.936 28.738 -0.043 0.000 1.218 81 Q HN 0.793 nan 8.270 nan 0.000 0.470 82 Y N -2.284 117.996 120.300 -0.033 0.000 2.662 82 Y HA 0.474 5.024 4.550 -0.001 0.000 0.334 82 Y C -1.760 174.116 175.900 -0.040 0.000 1.185 82 Y CA -1.384 56.694 58.100 -0.037 0.000 1.074 82 Y CB 1.056 39.498 38.460 -0.029 0.000 1.330 82 Y HN 0.497 nan 8.280 nan 0.000 0.458 83 N N 0.372 119.128 118.700 0.093 0.000 2.314 83 N HA 0.685 5.422 4.740 -0.006 0.000 0.304 83 N C -1.763 173.822 175.510 0.126 0.000 1.073 83 N CA -0.916 52.155 53.050 0.035 0.000 0.822 83 N CB 2.608 41.085 38.487 -0.017 0.000 1.280 83 N HN 0.531 nan 8.380 nan 0.000 0.489 84 V N 2.531 122.525 119.914 0.134 0.000 2.398 84 V HA 0.520 4.637 4.120 -0.006 0.000 0.286 84 V C -0.776 175.411 176.094 0.155 0.000 1.026 84 V CA -0.621 61.790 62.300 0.185 0.000 0.868 84 V CB 1.044 32.997 31.823 0.216 0.000 0.982 84 V HN 0.457 nan 8.190 nan 0.000 0.443 85 L N 4.502 125.825 121.223 0.167 0.000 2.436 85 L HA 0.643 4.980 4.340 -0.006 0.000 0.268 85 L C -0.847 176.058 176.870 0.058 0.000 0.974 85 L CA 0.078 54.974 54.840 0.093 0.000 0.826 85 L CB 1.963 44.035 42.059 0.022 0.000 1.291 85 L HN 0.686 nan 8.230 nan 0.000 0.406 86 Q N 3.936 123.669 119.800 -0.112 0.000 2.274 86 Q HA 0.444 4.781 4.340 -0.006 0.000 0.268 86 Q C -1.846 174.012 176.000 -0.237 0.000 1.015 86 Q CA -0.511 55.063 55.803 -0.382 0.000 0.775 86 Q CB 1.934 30.065 28.738 -1.012 0.000 1.256 86 Q HN 0.738 nan 8.270 nan 0.000 0.442 87 N N 2.875 121.451 118.700 -0.207 0.000 2.405 87 N HA 0.450 5.187 4.740 -0.006 0.000 0.299 87 N C -0.948 174.514 175.510 -0.080 0.000 1.075 87 N CA -0.385 52.615 53.050 -0.084 0.000 0.884 87 N CB 1.068 39.557 38.487 0.003 0.000 1.194 87 N HN 0.457 nan 8.380 nan 0.000 0.491 88 N N 1.010 119.697 118.700 -0.022 0.000 2.664 88 N HA 0.436 5.172 4.740 -0.006 0.000 0.257 88 N C -0.338 175.191 175.510 0.032 0.000 1.108 88 N CA -0.402 52.649 53.050 0.001 0.000 0.822 88 N CB 1.719 40.215 38.487 0.016 0.000 1.199 88 N HN 0.802 nan 8.380 nan 0.000 0.529 89 G N 0.367 109.189 108.800 0.037 0.000 2.674 89 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.686 89 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.686 89 G C 0.638 175.553 174.900 0.026 0.000 1.195 89 G CA -0.144 44.977 45.100 0.035 0.000 0.776 89 G HN 0.378 nan 8.290 nan 0.000 0.654 90 S N 0.467 116.176 115.700 0.014 0.000 2.428 90 S HA -0.020 4.447 4.470 -0.006 0.000 0.230 90 S C 2.339 176.895 174.600 -0.072 0.000 1.014 90 S CA 1.734 59.929 58.200 -0.008 0.000 0.957 90 S CB -0.037 63.161 63.200 -0.003 0.000 0.784 90 S HN 1.326 nan 8.310 nan 0.000 0.499 91 L N 1.611 122.794 121.223 -0.065 0.000 2.201 91 L HA 0.313 4.649 4.340 -0.006 0.000 0.212 91 L C 2.318 179.108 176.870 -0.132 0.000 1.105 91 L CA 1.378 56.153 54.840 -0.109 0.000 0.775 91 L CB -0.764 41.262 42.059 -0.055 0.000 0.913 91 L HN 0.449 nan 8.230 nan 0.000 0.440 92 A N -2.518 120.285 122.820 -0.029 0.000 2.370 92 A HA 0.109 4.426 4.320 -0.006 0.000 0.238 92 A C 0.408 178.118 177.584 0.211 0.000 1.289 92 A CA 0.101 52.192 52.037 0.090 0.000 0.885 92 A CB -0.824 18.216 19.000 0.066 0.000 0.961 92 A HN 0.674 nan 8.150 nan 0.000 0.499 93 H N -1.733 117.349 119.070 0.019 0.000 3.109 93 H HA -0.163 4.390 4.556 -0.006 0.000 0.245 93 H C 0.382 175.746 175.328 0.061 0.000 1.187 93 H CA 1.054 57.121 56.048 0.032 0.000 1.136 93 H CB -1.483 28.290 29.762 0.019 0.000 1.243 93 H HN 0.818 nan 8.280 nan 0.000 0.328 94 Q N 1.034 120.915 119.800 0.135 0.000 2.288 94 Q HA 0.160 4.496 4.340 -0.006 0.000 0.258 94 Q C 1.011 177.103 176.000 0.155 0.000 0.957 94 Q CA 0.077 55.970 55.803 0.151 0.000 0.919 94 Q CB 1.244 30.043 28.738 0.101 0.000 1.185 94 Q HN 0.535 nan 8.270 nan 0.000 0.408 95 E N 2.871 123.198 120.200 0.211 0.000 2.182 95 E HA 0.077 4.423 4.350 -0.006 0.000 0.195 95 E C -0.374 176.288 176.600 0.104 0.000 0.933 95 E CA 0.207 56.689 56.400 0.135 0.000 0.940 95 E CB 0.671 30.448 29.700 0.128 0.000 0.945 95 E HN 0.518 nan 8.360 nan 0.000 0.477 96 V N 4.596 124.574 119.914 0.106 0.000 2.508 96 V HA 0.109 4.225 4.120 -0.006 0.000 0.281 96 V C -2.096 174.105 176.094 0.177 0.000 1.041 96 V CA -0.842 61.461 62.300 0.004 0.000 1.016 96 V CB 1.028 32.639 31.823 -0.352 0.000 0.984 96 V HN 0.300 nan 8.190 nan 0.000 0.478 97 P HA 0.129 nan 4.420 nan 0.000 0.228 97 P C -0.418 176.972 177.300 0.149 0.000 1.748 97 P CA 0.424 63.619 63.100 0.159 0.000 0.909 97 P CB -0.447 31.340 31.700 0.145 0.000 1.882 98 H N -1.015 118.132 119.070 0.127 0.000 2.947 98 H HA 0.307 4.859 4.556 -0.006 0.000 0.354 98 H C -0.741 174.747 175.328 0.266 0.000 1.085 98 H CA -0.875 55.215 56.048 0.070 0.000 1.253 98 H CB 1.681 31.594 29.762 0.252 0.000 1.757 98 H HN -0.301 nan 8.280 nan 0.000 0.523 99 V N 6.380 126.429 119.914 0.226 0.000 2.557 99 V HA 0.018 4.135 4.120 -0.006 0.000 0.301 99 V C 0.003 176.281 176.094 0.306 0.000 1.026 99 V CA 0.751 63.141 62.300 0.150 0.000 1.137 99 V CB -0.313 31.520 31.823 0.017 0.000 0.917 99 V HN 0.740 nan 8.190 nan 0.000 0.484 100 H N 3.752 122.787 119.070 -0.058 0.000 2.966 100 H HA 0.410 4.962 4.556 -0.007 0.000 0.347 100 H C -1.503 173.660 175.328 -0.276 0.000 1.048 100 H CA -1.337 54.606 56.048 -0.175 0.000 1.295 100 H CB 0.654 30.239 29.762 -0.295 0.000 1.744 100 H HN 0.356 nan 8.280 nan 0.000 0.513 101 F N 3.415 123.272 119.950 -0.156 0.000 2.411 101 F HA 0.205 4.730 4.527 -0.002 0.000 0.355 101 F C 1.114 176.843 175.800 -0.117 0.000 1.117 101 F CA -0.304 57.631 58.000 -0.108 0.000 1.139 101 F CB 0.700 39.661 39.000 -0.065 0.000 1.120 101 F HN 0.433 nan 8.300 nan 0.000 0.493 102 H N 4.767 123.923 119.070 0.143 0.000 2.610 102 H HA 0.312 4.865 4.556 -0.005 0.000 0.336 102 H C -0.522 174.871 175.328 0.108 0.000 1.087 102 H CA -0.250 55.903 56.048 0.176 0.000 1.405 102 H CB 1.425 31.291 29.762 0.172 0.000 1.460 102 H HN 0.349 nan 8.280 nan 0.000 0.538 103 I N 4.951 125.629 120.570 0.179 0.000 2.390 103 I HA 0.211 4.378 4.170 -0.006 0.000 0.283 103 I C 0.036 176.152 176.117 -0.002 0.000 1.016 103 I CA 0.005 61.355 61.300 0.083 0.000 1.151 103 I CB 0.683 38.682 38.000 -0.003 0.000 1.293 103 I HN 0.340 nan 8.210 nan 0.000 0.458 104 I N 7.972 128.509 120.570 -0.056 0.000 2.382 104 I HA 0.392 4.559 4.170 -0.006 0.000 0.285 104 I C -2.323 173.787 176.117 -0.012 0.000 1.007 104 I CA -1.934 59.241 61.300 -0.208 0.000 1.142 104 I CB 1.413 39.190 38.000 -0.372 0.000 1.289 104 I HN 0.250 nan 8.210 nan 0.000 0.453 105 P HA 0.001 nan 4.420 nan 0.000 0.265 105 P C -0.678 176.649 177.300 0.046 0.000 1.193 105 P CA -0.227 62.916 63.100 0.072 0.000 0.765 105 P CB 0.532 32.264 31.700 0.053 0.000 0.823 106 K N 1.897 122.330 120.400 0.055 0.000 2.478 106 K HA 0.230 4.546 4.320 -0.006 0.000 0.236 106 K C 0.869 177.482 176.600 0.021 0.000 1.021 106 K CA -0.131 56.167 56.287 0.019 0.000 1.010 106 K CB -0.434 32.062 32.500 -0.006 0.000 1.331 106 K HN 0.292 nan 8.250 nan 0.000 0.470 107 T N 0.872 115.438 114.554 0.021 0.000 3.054 107 T HA 0.104 4.450 4.350 -0.006 0.000 0.259 107 T C -0.124 174.582 174.700 0.011 0.000 1.092 107 T CA 0.611 62.723 62.100 0.020 0.000 1.121 107 T CB 0.056 68.938 68.868 0.024 0.000 0.912 107 T HN 0.536 nan 8.240 nan 0.000 0.489 108 D N -0.703 119.701 120.400 0.006 0.000 2.717 108 D HA 0.174 4.811 4.640 -0.006 0.000 0.223 108 D C 0.190 176.489 176.300 -0.002 0.000 1.240 108 D CA -0.331 53.671 54.000 0.004 0.000 0.801 108 D CB 2.027 42.832 40.800 0.009 0.000 1.556 108 D HN 0.168 nan 8.370 nan 0.000 0.462 109 E N 1.126 121.324 120.200 -0.004 0.000 2.110 109 E HA -0.187 4.160 4.350 -0.006 0.000 0.193 109 E C 1.658 178.257 176.600 -0.002 0.000 0.988 109 E CA 1.362 57.758 56.400 -0.006 0.000 0.804 109 E CB 0.113 29.809 29.700 -0.006 0.000 0.745 109 E HN 0.464 nan 8.360 nan 0.000 0.458 110 K N 1.364 121.765 120.400 0.002 0.000 2.426 110 K HA 0.033 4.350 4.320 -0.006 0.000 0.193 110 K C 1.097 177.703 176.600 0.009 0.000 1.028 110 K CA 1.161 57.452 56.287 0.006 0.000 1.047 110 K CB -0.045 32.460 32.500 0.008 0.000 0.821 110 K HN 0.291 nan 8.250 nan 0.000 0.513 111 T N -5.066 109.493 114.554 0.008 0.000 2.831 111 T HA 0.643 4.990 4.350 -0.006 0.000 0.287 111 T C 0.865 175.568 174.700 0.007 0.000 1.070 111 T CA 0.306 62.414 62.100 0.013 0.000 1.010 111 T CB 1.351 70.231 68.868 0.021 0.000 1.264 111 T HN 1.549 nan 8.240 nan 0.000 0.532 112 G N 0.312 109.118 108.800 0.010 0.000 2.645 112 G HA2 -0.006 3.951 3.960 -0.006 0.000 0.239 112 G HA3 -0.006 3.951 3.960 -0.006 0.000 0.239 112 G C -0.590 174.293 174.900 -0.028 0.000 1.331 112 G CA -0.224 44.869 45.100 -0.011 0.000 0.890 112 G HN 1.385 nan 8.290 nan 0.000 0.572 113 L N 0.688 121.879 121.223 -0.052 0.000 2.410 113 L HA 0.591 4.928 4.340 -0.006 0.000 0.273 113 L C 0.529 177.377 176.870 -0.037 0.000 1.152 113 L CA 0.377 55.181 54.840 -0.059 0.000 0.855 113 L CB 0.409 42.422 42.059 -0.077 0.000 1.129 113 L HN 0.535 nan 8.230 nan 0.000 0.463 114 K N 6.807 127.188 120.400 -0.032 0.000 2.358 114 K HA 0.557 4.874 4.320 -0.006 0.000 0.260 114 K C -1.059 175.535 176.600 -0.010 0.000 0.956 114 K CA -0.423 55.855 56.287 -0.016 0.000 0.834 114 K CB 1.796 34.290 32.500 -0.009 0.000 1.102 114 K HN 0.529 nan 8.250 nan 0.000 0.431 115 I N 1.509 122.091 120.570 0.019 0.000 2.509 115 I HA 0.311 4.478 4.170 -0.006 0.000 0.293 115 I C 0.152 176.331 176.117 0.103 0.000 1.020 115 I CA -0.812 60.528 61.300 0.066 0.000 1.088 115 I CB 2.153 40.223 38.000 0.117 0.000 1.267 115 I HN 0.713 nan 8.210 nan 0.000 0.430 116 G N 5.668 114.528 108.800 0.100 0.000 2.335 116 G HA2 0.221 4.177 3.960 -0.006 0.000 0.314 116 G HA3 0.221 4.177 3.960 -0.006 0.000 0.314 116 G C -1.090 173.904 174.900 0.157 0.000 1.129 116 G CA -0.271 44.892 45.100 0.106 0.000 0.912 116 G HN 0.687 nan 8.290 nan 0.000 0.443 117 W N 4.556 125.849 121.300 -0.013 0.000 2.286 117 W HA 0.296 4.953 4.660 -0.006 0.000 0.296 117 W C -1.220 175.296 176.519 -0.006 0.000 0.911 117 W CA -0.665 56.674 57.345 -0.010 0.000 1.761 117 W CB 0.944 30.396 29.460 -0.013 0.000 1.820 117 W HN 0.416 nan 8.180 nan 0.000 0.403 118 D N 3.043 123.370 120.400 -0.121 0.000 2.427 118 D HA 0.085 4.721 4.640 -0.006 0.000 0.226 118 D C 0.765 176.961 176.300 -0.173 0.000 1.076 118 D CA 0.194 54.146 54.000 -0.079 0.000 0.849 118 D CB 1.782 42.557 40.800 -0.042 0.000 1.052 118 D HN 0.070 nan 8.370 nan 0.000 0.515 119 T N -1.294 113.190 114.554 -0.117 0.000 2.828 119 T HA 0.478 4.824 4.350 -0.006 0.000 0.290 119 T C 0.509 175.165 174.700 -0.074 0.000 1.019 119 T CA -0.658 61.367 62.100 -0.124 0.000 1.031 119 T CB 1.450 70.302 68.868 -0.027 0.000 1.001 119 T HN 0.156 nan 8.240 nan 0.000 0.531 120 V N -2.968 116.902 119.914 -0.072 0.000 2.960 120 V HA 0.978 5.095 4.120 -0.006 0.000 0.315 120 V C 0.027 176.103 176.094 -0.030 0.000 1.087 120 V CA -1.306 60.965 62.300 -0.048 0.000 0.982 120 V CB 0.770 32.559 31.823 -0.056 0.000 1.039 120 V HN 1.325 nan 8.190 nan 0.000 0.437 121 K N 1.420 121.807 120.400 -0.022 0.000 2.276 121 K HA 0.732 5.048 4.320 -0.006 0.000 0.283 121 K C -0.617 175.971 176.600 -0.019 0.000 1.044 121 K CA -0.162 56.116 56.287 -0.015 0.000 0.944 121 K CB 1.019 33.513 32.500 -0.011 0.000 1.012 121 K HN 1.097 nan 8.250 nan 0.000 0.472 122 V N 1.226 121.129 119.914 -0.017 0.000 2.680 122 V HA 0.744 4.860 4.120 -0.006 0.000 0.309 122 V C 0.450 176.533 176.094 -0.018 0.000 1.052 122 V CA -1.179 61.108 62.300 -0.021 0.000 0.908 122 V CB 1.654 33.461 31.823 -0.026 0.000 1.001 122 V HN 1.137 nan 8.190 nan 0.000 0.431 123 A N 2.333 125.140 122.820 -0.021 0.000 2.304 123 A HA 0.535 4.852 4.320 -0.006 0.000 0.271 123 A C 1.510 179.082 177.584 -0.021 0.000 1.091 123 A CA 0.367 52.392 52.037 -0.018 0.000 0.812 123 A CB 0.624 19.613 19.000 -0.019 0.000 1.056 123 A HN 1.291 nan 8.150 nan 0.000 0.489 124 S N 0.569 116.259 115.700 -0.017 0.000 2.370 124 S HA -0.234 4.232 4.470 -0.006 0.000 0.226 124 S C 1.347 175.933 174.600 -0.023 0.000 1.033 124 S CA 1.812 60.001 58.200 -0.017 0.000 1.011 124 S CB -0.675 62.517 63.200 -0.012 0.000 0.852 124 S HN 0.855 nan 8.310 nan 0.000 0.457 125 D N 1.780 122.166 120.400 -0.023 0.000 2.123 125 D HA -0.210 4.427 4.640 -0.006 0.000 0.196 125 D C 1.719 177.996 176.300 -0.038 0.000 0.992 125 D CA 1.698 55.681 54.000 -0.027 0.000 0.833 125 D CB -0.845 39.941 40.800 -0.023 0.000 0.954 125 D HN 0.687 nan 8.370 nan 0.000 0.455 126 E N 0.157 120.333 120.200 -0.041 0.000 2.106 126 E HA -0.027 4.320 4.350 -0.006 0.000 0.192 126 E C 2.473 179.028 176.600 -0.075 0.000 0.984 126 E CA 0.368 56.735 56.400 -0.056 0.000 0.806 126 E CB -0.097 29.574 29.700 -0.049 0.000 0.750 126 E HN 0.302 nan 8.360 nan 0.000 0.458 127 L N 0.540 121.726 121.223 -0.061 0.000 2.083 127 L HA -0.179 4.158 4.340 -0.006 0.000 0.209 127 L C 2.529 179.354 176.870 -0.076 0.000 1.083 127 L CA 0.960 55.759 54.840 -0.067 0.000 0.752 127 L CB -0.382 41.655 42.059 -0.038 0.000 0.899 127 L HN 0.166 nan 8.230 nan 0.000 0.433 128 A N -0.334 122.451 122.820 -0.058 0.000 1.897 128 A HA -0.237 4.080 4.320 -0.006 0.000 0.215 128 A C 2.221 179.763 177.584 -0.069 0.000 1.181 128 A CA 1.615 53.622 52.037 -0.051 0.000 0.620 128 A CB -0.435 18.545 19.000 -0.034 0.000 0.821 128 A HN 0.444 nan 8.150 nan 0.000 0.443 129 E N 0.036 120.189 120.200 -0.078 0.000 2.038 129 E HA -0.255 4.091 4.350 -0.006 0.000 0.195 129 E C 1.301 177.811 176.600 -0.150 0.000 1.000 129 E CA 1.620 57.966 56.400 -0.090 0.000 0.803 129 E CB -0.134 29.519 29.700 -0.078 0.000 0.750 129 E HN 0.534 nan 8.360 nan 0.000 0.448 130 D N 0.111 120.378 120.400 -0.223 0.000 2.144 130 D HA -0.142 4.495 4.640 -0.006 0.000 0.199 130 D C 1.797 177.820 176.300 -0.461 0.000 0.984 130 D CA 1.323 55.050 54.000 -0.455 0.000 0.834 130 D CB -0.387 40.102 40.800 -0.520 0.000 0.955 130 D HN 0.322 nan 8.370 nan 0.000 0.465 131 A N 0.899 123.586 122.820 -0.221 0.000 1.930 131 A HA -0.196 4.121 4.320 -0.006 0.000 0.217 131 A C 2.083 179.650 177.584 -0.028 0.000 1.175 131 A CA 1.672 53.657 52.037 -0.085 0.000 0.627 131 A CB -0.434 18.544 19.000 -0.035 0.000 0.815 131 A HN 0.174 nan 8.150 nan 0.000 0.443 132 K N -0.325 120.047 120.400 -0.047 0.000 2.002 132 K HA -0.185 4.131 4.320 -0.006 0.000 0.209 132 K C 2.351 178.956 176.600 0.008 0.000 1.048 132 K CA 1.545 57.823 56.287 -0.014 0.000 0.930 132 K CB -0.233 32.253 32.500 -0.023 0.000 0.714 132 K HN 0.419 nan 8.250 nan 0.000 0.438 133 R N -0.639 119.848 120.500 -0.021 0.000 2.080 133 R HA -0.185 4.152 4.340 -0.006 0.000 0.236 133 R C 2.209 178.605 176.300 0.160 0.000 1.137 133 R CA 1.758 57.877 56.100 0.032 0.000 0.943 133 R CB -0.410 29.881 30.300 -0.015 0.000 0.846 133 R HN 0.245 nan 8.270 nan 0.000 0.431 134 Y N 0.905 121.202 120.300 -0.005 0.000 2.128 134 Y HA -0.200 4.347 4.550 -0.005 0.000 0.284 134 Y C 2.878 178.779 175.900 0.001 0.000 1.154 134 Y CA 1.406 59.504 58.100 -0.003 0.000 1.149 134 Y CB -1.074 37.386 38.460 -0.001 0.000 0.976 134 Y HN 0.329 nan 8.280 nan 0.000 0.505 135 S N -0.382 115.420 115.700 0.171 0.000 2.383 135 S HA -0.168 4.299 4.470 -0.006 0.000 0.227 135 S C 1.742 176.381 174.600 0.065 0.000 1.026 135 S CA 1.283 59.539 58.200 0.094 0.000 0.981 135 S CB -0.492 62.749 63.200 0.067 0.000 0.818 135 S HN 0.540 nan 8.310 nan 0.000 0.472 136 E N 1.690 121.927 120.200 0.061 0.000 2.077 136 E HA -0.026 4.321 4.350 -0.006 0.000 0.193 136 E C 2.473 179.099 176.600 0.043 0.000 0.989 136 E CA 0.996 57.422 56.400 0.043 0.000 0.800 136 E CB -0.438 29.283 29.700 0.035 0.000 0.746 136 E HN 0.720 nan 8.360 nan 0.000 0.452 137 A N 1.125 123.980 122.820 0.058 0.000 1.902 137 A HA -0.182 4.134 4.320 -0.006 0.000 0.217 137 A C 2.156 179.754 177.584 0.024 0.000 1.181 137 A CA 1.190 53.252 52.037 0.041 0.000 0.623 137 A CB -0.542 18.487 19.000 0.049 0.000 0.818 137 A HN 0.141 nan 8.150 nan 0.000 0.443 138 I N -0.397 120.189 120.570 0.027 0.000 2.353 138 I HA -0.193 3.973 4.170 -0.006 0.000 0.248 138 I C 2.891 179.019 176.117 0.018 0.000 1.119 138 I CA 0.847 62.156 61.300 0.015 0.000 1.417 138 I CB -0.273 37.736 38.000 0.014 0.000 1.078 138 I HN 0.328 nan 8.210 nan 0.000 0.421 139 A N 1.677 124.512 122.820 0.024 0.000 1.978 139 A HA -0.229 4.088 4.320 -0.006 0.000 0.220 139 A C 2.148 179.741 177.584 0.016 0.000 1.170 139 A CA 1.905 53.954 52.037 0.020 0.000 0.636 139 A CB -0.559 18.454 19.000 0.022 0.000 0.810 139 A HN 0.585 nan 8.150 nan 0.000 0.448 140 K N -0.704 119.707 120.400 0.017 0.000 2.417 140 K HA 0.356 4.672 4.320 -0.006 0.000 0.196 140 K C 0.192 176.800 176.600 0.014 0.000 1.023 140 K CA -0.261 56.035 56.287 0.015 0.000 1.122 140 K CB -0.145 32.364 32.500 0.015 0.000 0.850 140 K HN 0.443 nan 8.250 nan 0.000 0.521 141 I N 0.000 120.578 120.570 0.013 0.000 2.984 141 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 141 I CA 0.000 61.308 61.300 0.013 0.000 1.566 141 I CB 0.000 38.007 38.000 0.012 0.000 1.214 141 I HN 0.000 nan 8.210 nan 0.000 0.494