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 1s0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGN AGEFGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SNLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 L N 3.861 125.102 121.223 0.029 0.000 2.265 2 L HA 0.731 5.073 4.340 0.003 0.000 0.288 2 L C 0.667 177.549 176.870 0.019 0.000 1.058 2 L CA 0.207 55.067 54.840 0.033 0.000 0.809 2 L CB 1.678 43.766 42.059 0.048 0.000 1.179 2 L HN 0.600 nan 8.230 nan 0.000 0.429 3 S N 2.276 117.986 115.700 0.016 0.000 2.610 3 S HA 0.386 4.858 4.470 0.003 0.000 0.273 3 S C 1.081 175.683 174.600 0.004 0.000 1.274 3 S CA -0.179 58.027 58.200 0.009 0.000 1.023 3 S CB 1.827 65.032 63.200 0.009 0.000 0.962 3 S HN 0.684 nan 8.310 nan 0.000 0.523 4 A N 1.981 124.800 122.820 -0.000 0.000 2.070 4 A HA 0.189 4.511 4.320 0.003 0.000 0.220 4 A C 2.181 179.761 177.584 -0.007 0.000 1.159 4 A CA 1.483 53.517 52.037 -0.005 0.000 0.656 4 A CB -1.338 17.658 19.000 -0.007 0.000 0.800 4 A HN 1.346 nan 8.150 nan 0.000 0.453 5 A N -0.390 122.428 122.820 -0.003 0.000 2.067 5 A HA -0.015 4.307 4.320 0.003 0.000 0.217 5 A C 1.618 179.199 177.584 -0.004 0.000 1.156 5 A CA 1.320 53.355 52.037 -0.004 0.000 0.683 5 A CB -0.253 18.745 19.000 -0.002 0.000 0.808 5 A HN 0.433 nan 8.150 nan 0.000 0.455 6 D N 0.752 121.152 120.400 0.000 0.000 2.084 6 D HA -0.126 4.516 4.640 0.003 0.000 0.196 6 D C 1.871 178.160 176.300 -0.020 0.000 0.985 6 D CA 1.480 55.481 54.000 0.003 0.000 0.826 6 D CB -0.288 40.526 40.800 0.023 0.000 0.978 6 D HN 0.536 nan 8.370 nan 0.000 0.456 7 K N 0.310 120.697 120.400 -0.022 0.000 2.097 7 K HA -0.067 4.255 4.320 0.003 0.000 0.206 7 K C 2.112 178.682 176.600 -0.050 0.000 1.049 7 K CA 1.102 57.362 56.287 -0.045 0.000 0.933 7 K CB -0.460 32.020 32.500 -0.033 0.000 0.717 7 K HN 0.029 nan 8.250 nan 0.000 0.442 8 T N 1.524 116.060 114.554 -0.030 0.000 2.777 8 T HA -0.098 4.254 4.350 0.003 0.000 0.266 8 T C 1.633 176.320 174.700 -0.021 0.000 1.040 8 T CA 1.252 63.339 62.100 -0.022 0.000 1.141 8 T CB -0.214 68.646 68.868 -0.013 0.000 0.868 8 T HN 0.352 nan 8.240 nan 0.000 0.444 9 N N 0.168 118.855 118.700 -0.021 0.000 2.376 9 N HA 0.002 4.744 4.740 0.003 0.000 0.177 9 N C 1.707 177.209 175.510 -0.012 0.000 1.024 9 N CA 0.334 53.378 53.050 -0.010 0.000 0.893 9 N CB 0.171 38.655 38.487 -0.006 0.000 0.980 9 N HN 0.138 nan 8.380 nan 0.000 0.439 10 V N 1.507 121.385 119.914 -0.059 0.000 2.407 10 V HA -0.141 3.980 4.120 0.003 0.000 0.245 10 V C 1.982 178.034 176.094 -0.070 0.000 1.041 10 V CA 1.440 63.664 62.300 -0.127 0.000 1.040 10 V CB -0.198 31.418 31.823 -0.346 0.000 0.671 10 V HN 0.199 nan 8.190 nan 0.000 0.455 11 K N 0.376 120.738 120.400 -0.062 0.000 2.057 11 K HA -0.101 4.221 4.320 0.003 0.000 0.207 11 K C 2.293 178.929 176.600 0.059 0.000 1.049 11 K CA 1.441 57.725 56.287 -0.005 0.000 0.931 11 K CB -0.385 32.101 32.500 -0.023 0.000 0.714 11 K HN 0.460 nan 8.250 nan 0.000 0.440 12 A N 1.540 124.381 122.820 0.035 0.000 1.858 12 A HA -0.112 4.209 4.320 0.003 0.000 0.216 12 A C 2.379 179.999 177.584 0.060 0.000 1.190 12 A CA 1.919 53.978 52.037 0.037 0.000 0.617 12 A CB -0.731 18.281 19.000 0.021 0.000 0.827 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 A N -2.007 120.863 122.820 0.084 0.000 1.929 13 A HA -0.119 4.203 4.320 0.003 0.000 0.216 13 A C 2.108 179.757 177.584 0.109 0.000 1.176 13 A CA 1.081 53.179 52.037 0.101 0.000 0.628 13 A CB -0.806 18.274 19.000 0.133 0.000 0.816 13 A HN 0.796 nan 8.150 nan 0.000 0.444 14 W N 1.589 122.878 121.300 -0.019 0.000 2.374 14 W HA -0.195 4.466 4.660 0.002 0.000 0.288 14 W C 2.567 179.081 176.519 -0.008 0.000 1.218 14 W CA 1.910 59.247 57.345 -0.012 0.000 1.245 14 W CB -0.127 29.297 29.460 -0.061 0.000 1.126 14 W HN 0.554 nan 8.180 nan 0.000 0.545 15 S N 0.557 116.306 115.700 0.081 0.000 2.440 15 S HA -0.199 4.273 4.470 0.003 0.000 0.238 15 S C 1.580 176.141 174.600 -0.065 0.000 1.010 15 S CA 1.340 59.547 58.200 0.012 0.000 0.972 15 S CB -0.322 62.898 63.200 0.033 0.000 0.774 15 S HN 0.291 nan 8.310 nan 0.000 0.501 16 K N 0.453 120.805 120.400 -0.081 0.000 2.276 16 K HA 0.238 4.560 4.320 0.003 0.000 0.198 16 K C 2.066 178.587 176.600 -0.133 0.000 1.052 16 K CA 0.743 56.988 56.287 -0.069 0.000 0.984 16 K CB -0.517 31.978 32.500 -0.009 0.000 0.836 16 K HN 0.291 nan 8.250 nan 0.000 0.490 17 V N 1.716 121.465 119.914 -0.275 0.000 2.324 17 V HA -0.252 3.870 4.120 0.003 0.000 0.250 17 V C 1.660 177.468 176.094 -0.476 0.000 1.060 17 V CA 2.096 64.123 62.300 -0.455 0.000 1.042 17 V CB -1.353 29.833 31.823 -1.063 0.000 0.650 17 V HN 0.666 nan 8.190 nan 0.000 0.450 18 G N -0.242 108.336 108.800 -0.370 0.000 2.550 18 G HA2 -0.245 3.717 3.960 0.003 0.000 0.277 18 G HA3 -0.245 3.717 3.960 0.003 0.000 0.277 18 G C 0.755 175.494 174.900 -0.270 0.000 1.190 18 G CA 0.132 45.084 45.100 -0.247 0.000 0.971 18 G HN 1.130 nan 8.290 nan 0.000 0.559 19 G N -0.063 108.597 108.800 -0.234 0.000 3.189 19 G HA2 0.292 4.253 3.960 0.003 0.000 0.225 19 G HA3 0.292 4.253 3.960 0.003 0.000 0.225 19 G C 1.105 175.813 174.900 -0.320 0.000 1.159 19 G CA 1.108 46.087 45.100 -0.203 0.000 0.763 19 G HN 0.539 nan 8.290 nan 0.000 0.549 20 N N 1.567 119.947 118.700 -0.533 0.000 2.512 20 N HA -0.030 4.712 4.740 0.003 0.000 0.183 20 N C 2.374 177.283 175.510 -1.002 0.000 1.073 20 N CA 0.775 53.277 53.050 -0.914 0.000 0.911 20 N CB -0.093 37.553 38.487 -1.403 0.000 0.964 20 N HN 0.297 nan 8.380 nan 0.000 0.447 21 A N 0.864 123.295 122.820 -0.650 0.000 1.971 21 A HA -0.163 4.159 4.320 0.003 0.000 0.222 21 A C 2.368 179.892 177.584 -0.100 0.000 1.182 21 A CA 2.070 53.944 52.037 -0.273 0.000 0.649 21 A CB -1.275 17.728 19.000 0.004 0.000 0.818 21 A HN 0.357 nan 8.150 nan 0.000 0.458 22 G N 0.047 108.766 108.800 -0.134 0.000 2.480 22 G HA2 -0.247 3.715 3.960 0.003 0.000 0.216 22 G HA3 -0.247 3.715 3.960 0.003 0.000 0.216 22 G C 1.375 176.248 174.900 -0.044 0.000 1.200 22 G CA 1.070 46.133 45.100 -0.063 0.000 0.782 22 G HN 0.760 nan 8.290 nan 0.000 0.554 23 E N -0.346 119.791 120.200 -0.104 0.000 2.230 23 E HA 0.059 4.411 4.350 0.003 0.000 0.192 23 E C 2.142 178.844 176.600 0.169 0.000 0.987 23 E CA 0.199 56.602 56.400 0.005 0.000 0.841 23 E CB -0.158 29.529 29.700 -0.021 0.000 0.783 23 E HN 0.347 nan 8.360 nan 0.000 0.481 24 F N 2.030 121.899 119.950 -0.135 0.000 2.022 24 F HA 0.009 4.538 4.527 0.003 0.000 0.293 24 F C 2.703 178.469 175.800 -0.057 0.000 1.142 24 F CA 1.170 59.088 58.000 -0.137 0.000 1.177 24 F CB -1.504 37.396 39.000 -0.166 0.000 0.982 24 F HN 0.134 nan 8.300 nan 0.000 0.473 25 G N -0.008 108.920 108.800 0.214 0.000 2.869 25 G HA2 -0.392 3.570 3.960 0.003 0.000 0.236 25 G HA3 -0.392 3.570 3.960 0.003 0.000 0.236 25 G C 1.617 176.553 174.900 0.060 0.000 1.134 25 G CA 1.932 47.098 45.100 0.111 0.000 0.748 25 G HN 0.583 nan 8.290 nan 0.000 0.644 26 A N -0.324 122.529 122.820 0.056 0.000 2.275 26 A HA 0.398 4.720 4.320 0.003 0.000 0.212 26 A C 1.945 179.554 177.584 0.042 0.000 1.201 26 A CA 1.424 53.488 52.037 0.046 0.000 0.843 26 A CB -0.102 18.925 19.000 0.045 0.000 0.873 26 A HN 0.601 nan 8.150 nan 0.000 0.492 27 E N 0.132 120.362 120.200 0.049 0.000 2.102 27 E HA 0.055 4.407 4.350 0.003 0.000 0.190 27 E C 2.027 178.621 176.600 -0.010 0.000 0.971 27 E CA 0.723 57.145 56.400 0.036 0.000 0.821 27 E CB -0.172 29.564 29.700 0.060 0.000 0.777 27 E HN 0.440 nan 8.360 nan 0.000 0.460 28 A N 1.518 124.327 122.820 -0.019 0.000 1.986 28 A HA -0.170 4.152 4.320 0.003 0.000 0.220 28 A C 2.173 179.681 177.584 -0.127 0.000 1.171 28 A CA 1.132 53.134 52.037 -0.057 0.000 0.640 28 A CB -0.663 18.322 19.000 -0.025 0.000 0.811 28 A HN 0.327 nan 8.150 nan 0.000 0.451 29 L N -1.287 119.852 121.223 -0.140 0.000 2.027 29 L HA -0.201 4.141 4.340 0.003 0.000 0.206 29 L C 2.622 179.258 176.870 -0.391 0.000 1.074 29 L CA 1.847 56.486 54.840 -0.335 0.000 0.745 29 L CB -0.590 41.379 42.059 -0.151 0.000 0.898 29 L HN 0.526 nan 8.230 nan 0.000 0.433 30 E N 0.355 120.517 120.200 -0.064 0.000 2.005 30 E HA -0.255 4.097 4.350 0.003 0.000 0.198 30 E C 2.291 178.906 176.600 0.025 0.000 1.010 30 E CA 1.522 57.973 56.400 0.084 0.000 0.825 30 E CB 0.009 29.767 29.700 0.097 0.000 0.769 30 E HN 0.266 nan 8.360 nan 0.000 0.456 31 R N -0.043 120.451 120.500 -0.009 0.000 2.178 31 R HA -0.256 4.086 4.340 0.003 0.000 0.257 31 R C 2.478 178.801 176.300 0.037 0.000 1.163 31 R CA 1.948 58.049 56.100 0.002 0.000 0.981 31 R CB -0.618 29.670 30.300 -0.020 0.000 0.878 31 R HN 0.400 nan 8.270 nan 0.000 0.454 32 M N -0.043 119.527 119.600 -0.051 0.000 2.175 32 M HA -0.113 4.368 4.480 0.003 0.000 0.264 32 M C 1.436 177.812 176.300 0.128 0.000 1.063 32 M CA 1.623 56.950 55.300 0.046 0.000 1.119 32 M CB 0.071 32.518 32.600 -0.255 0.000 1.377 32 M HN -0.003 nan 8.290 nan 0.000 0.415 33 F N 0.099 120.135 119.950 0.144 0.000 2.163 33 F HA -0.155 4.374 4.527 0.004 0.000 0.297 33 F C 2.012 177.874 175.800 0.104 0.000 1.094 33 F CA 0.787 58.864 58.000 0.127 0.000 1.290 33 F CB -1.123 37.931 39.000 0.089 0.000 1.017 33 F HN 0.064 nan 8.300 nan 0.000 0.483 34 L N -0.047 121.338 121.223 0.271 0.000 1.955 34 L HA -0.137 4.205 4.340 0.003 0.000 0.213 34 L C 2.680 179.576 176.870 0.043 0.000 1.072 34 L CA 2.331 57.250 54.840 0.131 0.000 0.755 34 L CB -2.095 40.005 42.059 0.068 0.000 0.888 34 L HN 0.238 nan 8.230 nan 0.000 0.432 35 G N -2.352 106.426 108.800 -0.037 0.000 2.511 35 G HA2 -0.120 3.842 3.960 0.003 0.000 0.217 35 G HA3 -0.120 3.842 3.960 0.003 0.000 0.217 35 G C 0.152 174.676 174.900 -0.628 0.000 1.133 35 G CA -0.044 44.868 45.100 -0.315 0.000 0.792 35 G HN 0.292 nan 8.290 nan 0.000 0.539 36 F N 0.042 120.040 119.950 0.081 0.000 2.686 36 F HA 0.374 4.908 4.527 0.012 0.000 0.365 36 F C -2.068 173.819 175.800 0.145 0.000 1.196 36 F CA -2.317 55.737 58.000 0.091 0.000 1.198 36 F CB 2.363 41.403 39.000 0.066 0.000 1.454 36 F HN -0.120 nan 8.300 nan 0.000 0.539 37 P HA -0.046 nan 4.420 nan 0.000 0.231 37 P C 1.825 179.269 177.300 0.240 0.000 1.168 37 P CA 0.854 64.107 63.100 0.254 0.000 0.779 37 P CB 0.241 32.038 31.700 0.161 0.000 0.844 38 T N -0.159 114.531 114.554 0.226 0.000 2.814 38 T HA -0.223 4.129 4.350 0.003 0.000 0.264 38 T C 1.641 176.512 174.700 0.286 0.000 1.050 38 T CA 2.390 64.621 62.100 0.219 0.000 1.147 38 T CB -0.916 68.079 68.868 0.212 0.000 0.833 38 T HN 0.368 nan 8.240 nan 0.000 0.498 39 T N -0.881 113.880 114.554 0.345 0.000 3.043 39 T HA 0.115 4.466 4.350 0.003 0.000 0.263 39 T C 1.715 176.750 174.700 0.559 0.000 1.094 39 T CA 0.346 62.698 62.100 0.421 0.000 1.127 39 T CB -0.080 68.995 68.868 0.343 0.000 0.905 39 T HN 0.429 nan 8.240 nan 0.000 0.490 40 K N 1.003 121.655 120.400 0.420 0.000 2.283 40 K HA -0.018 4.304 4.320 0.003 0.000 0.202 40 K C 2.208 178.916 176.600 0.180 0.000 1.048 40 K CA 1.147 57.560 56.287 0.210 0.000 0.948 40 K CB -0.677 31.849 32.500 0.044 0.000 0.742 40 K HN 0.273 nan 8.250 nan 0.000 0.458 41 T N 0.742 115.408 114.554 0.187 0.000 2.836 41 T HA -0.191 4.161 4.350 0.003 0.000 0.268 41 T C 0.889 175.571 174.700 -0.031 0.000 1.080 41 T CA 1.499 63.639 62.100 0.067 0.000 1.128 41 T CB -0.221 68.695 68.868 0.081 0.000 0.839 41 T HN 0.329 nan 8.240 nan 0.000 0.507 42 Y N -1.768 118.480 120.300 -0.086 0.000 2.481 42 Y HA 0.362 4.913 4.550 0.002 0.000 0.247 42 Y C 0.264 175.755 175.900 -0.682 0.000 1.151 42 Y CA -0.503 57.401 58.100 -0.327 0.000 1.238 42 Y CB 0.809 39.051 38.460 -0.362 0.000 1.179 42 Y HN 0.127 nan 8.280 nan 0.000 0.524 43 F N -0.420 119.508 119.950 -0.037 0.000 2.623 43 F HA 0.345 4.872 4.527 0.000 0.000 0.361 43 F C -2.083 173.535 175.800 -0.303 0.000 1.469 43 F CA -1.973 55.786 58.000 -0.403 0.000 1.126 43 F CB 0.630 39.380 39.000 -0.416 0.000 1.221 43 F HN -0.095 nan 8.300 nan 0.000 0.536 44 P HA -0.180 nan 4.420 nan 0.000 0.217 44 P C 1.441 178.793 177.300 0.087 0.000 1.150 44 P CA 1.560 64.684 63.100 0.040 0.000 0.832 44 P CB -0.153 31.578 31.700 0.051 0.000 0.787 45 H N -2.449 116.614 119.070 -0.011 0.000 2.563 45 H HA 0.135 4.693 4.556 0.002 0.000 0.272 45 H C 0.333 175.834 175.328 0.289 0.000 1.005 45 H CA -0.178 55.919 56.048 0.081 0.000 1.171 45 H CB -1.291 28.502 29.762 0.051 0.000 1.351 45 H HN 0.193 nan 8.280 nan 0.000 0.602 46 F N 1.406 121.234 119.950 -0.203 0.000 2.422 46 F HA 0.187 4.716 4.527 0.003 0.000 0.333 46 F C 0.229 175.942 175.800 -0.144 0.000 1.095 46 F CA -1.393 56.487 58.000 -0.199 0.000 1.038 46 F CB 1.627 40.462 39.000 -0.275 0.000 1.156 46 F HN -0.023 nan 8.300 nan 0.000 0.483 47 D N 2.948 123.327 120.400 -0.034 0.000 2.317 47 D HA 0.171 4.813 4.640 0.003 0.000 0.252 47 D C 0.197 176.413 176.300 -0.141 0.000 1.174 47 D CA -0.047 53.900 54.000 -0.089 0.000 0.866 47 D CB 1.104 41.841 40.800 -0.105 0.000 1.127 47 D HN 0.216 nan 8.370 nan 0.000 0.467 48 L N 2.682 123.812 121.223 -0.155 0.000 2.640 48 L HA 0.153 4.495 4.340 0.003 0.000 0.230 48 L C 0.994 177.768 176.870 -0.161 0.000 1.123 48 L CA 0.231 54.951 54.840 -0.201 0.000 0.900 48 L CB -1.220 40.667 42.059 -0.288 0.000 1.146 48 L HN 0.428 nan 8.230 nan 0.000 0.484 49 S N -1.560 114.001 115.700 -0.232 0.000 2.626 49 S HA 0.039 4.511 4.470 0.003 0.000 0.257 49 S C 0.984 175.455 174.600 -0.215 0.000 1.288 49 S CA 0.068 57.998 58.200 -0.450 0.000 0.980 49 S CB 0.223 63.162 63.200 -0.435 0.000 0.975 49 S HN 0.478 nan 8.310 nan 0.000 0.577 50 H N -0.534 118.536 119.070 -0.000 0.000 2.536 50 H HA 0.368 4.925 4.556 0.002 0.000 0.276 50 H C 1.028 176.363 175.328 0.011 0.000 1.019 50 H CA 0.103 56.158 56.048 0.012 0.000 1.159 50 H CB 0.155 29.924 29.762 0.011 0.000 1.373 50 H HN 0.751 nan 8.280 nan 0.000 0.584 51 G N 0.346 109.181 108.800 0.057 0.000 5.648 51 G HA2 -0.079 3.883 3.960 0.003 0.000 0.192 51 G HA3 -0.079 3.883 3.960 0.003 0.000 0.192 51 G C -0.450 174.441 174.900 -0.015 0.000 0.694 51 G CA -0.531 44.587 45.100 0.030 0.000 0.654 51 G HN 0.208 nan 8.290 nan 0.000 0.324 52 S N 0.549 116.217 115.700 -0.052 0.000 2.931 52 S HA 0.208 4.680 4.470 0.003 0.000 0.342 52 S C 1.902 176.445 174.600 -0.096 0.000 1.220 52 S CA 0.797 58.940 58.200 -0.095 0.000 1.045 52 S CB 0.588 63.704 63.200 -0.141 0.000 0.758 52 S HN 1.298 nan 8.310 nan 0.000 0.508 53 A N 4.808 127.570 122.820 -0.097 0.000 2.121 53 A HA -0.070 4.251 4.320 0.003 0.000 0.218 53 A C 2.147 179.644 177.584 -0.144 0.000 1.154 53 A CA 1.359 53.341 52.037 -0.091 0.000 0.679 53 A CB -0.397 18.564 19.000 -0.066 0.000 0.795 53 A HN 0.964 nan 8.150 nan 0.000 0.458 54 Q N -0.549 119.094 119.800 -0.263 0.000 2.119 54 Q HA -0.096 4.245 4.340 0.003 0.000 0.201 54 Q C 2.044 177.806 176.000 -0.396 0.000 0.972 54 Q CA 1.541 57.063 55.803 -0.467 0.000 0.847 54 Q CB -0.285 27.870 28.738 -0.971 0.000 0.903 54 Q HN 0.520 nan 8.270 nan 0.000 0.433 55 V N 0.924 120.669 119.914 -0.282 0.000 2.358 55 V HA -0.240 3.882 4.120 0.003 0.000 0.246 55 V C 2.089 178.189 176.094 0.009 0.000 1.047 55 V CA 1.638 63.886 62.300 -0.087 0.000 1.035 55 V CB -0.434 31.385 31.823 -0.006 0.000 0.658 55 V HN 0.205 nan 8.190 nan 0.000 0.452 56 K N 0.743 121.128 120.400 -0.026 0.000 2.052 56 K HA -0.264 4.057 4.320 0.003 0.000 0.215 56 K C 2.188 178.794 176.600 0.009 0.000 1.053 56 K CA 2.074 58.356 56.287 -0.007 0.000 0.934 56 K CB -0.814 31.672 32.500 -0.023 0.000 0.717 56 K HN 0.467 nan 8.250 nan 0.000 0.450 57 A N -0.463 122.354 122.820 -0.005 0.000 1.902 57 A HA -0.223 4.099 4.320 0.003 0.000 0.217 57 A C 2.065 179.713 177.584 0.106 0.000 1.181 57 A CA 2.077 54.134 52.037 0.033 0.000 0.623 57 A CB -0.779 18.226 19.000 0.007 0.000 0.818 57 A HN 0.484 nan 8.150 nan 0.000 0.443 58 H N -0.707 118.363 119.070 -0.001 0.000 2.268 58 H HA 0.070 4.627 4.556 0.001 0.000 0.304 58 H C 2.301 177.673 175.328 0.073 0.000 1.064 58 H CA 1.780 57.878 56.048 0.085 0.000 1.316 58 H CB -0.785 29.063 29.762 0.143 0.000 1.386 58 H HN 0.333 nan 8.280 nan 0.000 0.496 59 G N 0.247 109.052 108.800 0.008 0.000 2.532 59 G HA2 -0.389 3.573 3.960 0.003 0.000 0.222 59 G HA3 -0.389 3.573 3.960 0.003 0.000 0.222 59 G C 1.703 176.586 174.900 -0.029 0.000 1.102 59 G CA 1.369 46.456 45.100 -0.022 0.000 0.742 59 G HN 0.470 nan 8.290 nan 0.000 0.577 60 K N 0.425 120.810 120.400 -0.024 0.000 2.044 60 K HA -0.001 4.321 4.320 0.003 0.000 0.204 60 K C 2.518 179.103 176.600 -0.024 0.000 1.049 60 K CA 0.977 57.255 56.287 -0.015 0.000 0.945 60 K CB -0.102 32.394 32.500 -0.007 0.000 0.724 60 K HN 0.009 nan 8.250 nan 0.000 0.440 61 K N 0.710 121.076 120.400 -0.057 0.000 2.032 61 K HA -0.180 4.142 4.320 0.003 0.000 0.218 61 K C 2.158 178.712 176.600 -0.077 0.000 1.054 61 K CA 1.831 58.073 56.287 -0.075 0.000 0.941 61 K CB -1.007 31.408 32.500 -0.142 0.000 0.720 61 K HN 0.102 nan 8.250 nan 0.000 0.449 62 V N 0.909 120.730 119.914 -0.156 0.000 2.324 62 V HA -0.217 3.904 4.120 0.003 0.000 0.250 62 V C 2.507 178.620 176.094 0.031 0.000 1.060 62 V CA 2.283 64.541 62.300 -0.068 0.000 1.042 62 V CB -1.172 30.597 31.823 -0.091 0.000 0.650 62 V HN 0.530 nan 8.190 nan 0.000 0.450 63 G N -1.086 107.750 108.800 0.060 0.000 2.471 63 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 63 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 63 G C 1.215 176.208 174.900 0.155 0.000 1.125 63 G CA 0.800 45.994 45.100 0.157 0.000 0.775 63 G HN 0.492 nan 8.290 nan 0.000 0.548 64 D N 0.596 121.040 120.400 0.074 0.000 2.162 64 D HA 0.106 4.748 4.640 0.003 0.000 0.205 64 D C 2.800 179.128 176.300 0.046 0.000 0.964 64 D CA 0.941 54.978 54.000 0.062 0.000 0.847 64 D CB -0.192 40.626 40.800 0.030 0.000 0.988 64 D HN 0.241 nan 8.370 nan 0.000 0.480 65 A N 0.775 123.610 122.820 0.026 0.000 1.873 65 A HA -0.102 4.220 4.320 0.003 0.000 0.215 65 A C 2.361 179.933 177.584 -0.020 0.000 1.186 65 A CA 0.827 52.864 52.037 0.000 0.000 0.616 65 A CB -0.803 18.203 19.000 0.009 0.000 0.823 65 A HN 0.186 nan 8.150 nan 0.000 0.442 66 L N -0.887 120.329 121.223 -0.011 0.000 1.990 66 L HA -0.223 4.119 4.340 0.003 0.000 0.213 66 L C 2.880 179.630 176.870 -0.200 0.000 1.072 66 L CA 2.047 56.835 54.840 -0.087 0.000 0.755 66 L CB -0.982 41.059 42.059 -0.029 0.000 0.889 66 L HN 0.356 nan 8.230 nan 0.000 0.432 67 T N 0.148 114.666 114.554 -0.059 0.000 2.708 67 T HA -0.193 4.159 4.350 0.003 0.000 0.266 67 T C 1.892 176.574 174.700 -0.029 0.000 1.037 67 T CA 1.164 63.254 62.100 -0.016 0.000 1.146 67 T CB -0.261 68.742 68.868 0.225 0.000 0.865 67 T HN 0.176 nan 8.240 nan 0.000 0.435 68 L N 1.527 122.746 121.223 -0.006 0.000 2.010 68 L HA -0.232 4.110 4.340 0.003 0.000 0.219 68 L C 2.665 179.523 176.870 -0.018 0.000 1.077 68 L CA 2.708 57.528 54.840 -0.034 0.000 0.773 68 L CB -1.520 40.476 42.059 -0.106 0.000 0.892 68 L HN 0.320 nan 8.230 nan 0.000 0.436 69 A N -0.746 122.055 122.820 -0.032 0.000 1.948 69 A HA -0.180 4.142 4.320 0.003 0.000 0.220 69 A C 2.311 179.934 177.584 0.064 0.000 1.177 69 A CA 2.068 54.131 52.037 0.043 0.000 0.636 69 A CB -0.931 18.131 19.000 0.102 0.000 0.815 69 A HN 0.419 nan 8.150 nan 0.000 0.449 70 V N -0.036 119.830 119.914 -0.079 0.000 2.407 70 V HA -0.209 3.913 4.120 0.003 0.000 0.248 70 V C 2.817 178.883 176.094 -0.046 0.000 1.055 70 V CA 1.869 64.038 62.300 -0.219 0.000 1.049 70 V CB -1.623 29.944 31.823 -0.428 0.000 0.662 70 V HN 0.619 nan 8.190 nan 0.000 0.455 71 G N -0.630 108.217 108.800 0.078 0.000 2.469 71 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 71 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 71 G C 0.995 175.924 174.900 0.048 0.000 1.150 71 G CA 1.142 46.343 45.100 0.168 0.000 0.763 71 G HN 0.672 nan 8.290 nan 0.000 0.561 72 H N -0.574 118.481 119.070 -0.024 0.000 2.467 72 H HA 0.409 4.967 4.556 0.003 0.000 0.275 72 H C 1.798 177.124 175.328 -0.005 0.000 1.131 72 H CA -0.514 55.528 56.048 -0.011 0.000 0.989 72 H CB 0.171 29.931 29.762 -0.004 0.000 1.696 72 H HN 0.175 nan 8.280 nan 0.000 0.574 73 L N -0.266 120.991 121.223 0.058 0.000 2.187 73 L HA -0.184 4.158 4.340 0.003 0.000 0.213 73 L C 1.373 178.264 176.870 0.036 0.000 1.100 73 L CA 1.269 56.136 54.840 0.045 0.000 0.765 73 L CB 0.055 42.107 42.059 -0.011 0.000 0.904 73 L HN 0.345 nan 8.230 nan 0.000 0.437 74 D N -0.782 119.625 120.400 0.012 0.000 2.249 74 D HA -0.083 4.559 4.640 0.003 0.000 0.205 74 D C 0.507 176.818 176.300 0.018 0.000 0.962 74 D CA 0.968 54.970 54.000 0.003 0.000 0.860 74 D CB 0.138 40.926 40.800 -0.021 0.000 0.955 74 D HN 0.265 nan 8.370 nan 0.000 0.505 75 D N 0.085 120.510 120.400 0.042 0.000 2.513 75 D HA 0.149 4.791 4.640 0.003 0.000 0.295 75 D C 0.927 177.276 176.300 0.082 0.000 1.202 75 D CA -0.169 53.864 54.000 0.055 0.000 0.849 75 D CB 0.087 40.921 40.800 0.056 0.000 1.116 75 D HN -0.113 nan 8.370 nan 0.000 0.502 76 L N 1.749 123.007 121.223 0.059 0.000 2.131 76 L HA 0.155 4.497 4.340 0.003 0.000 0.206 76 L C -0.634 176.244 176.870 0.014 0.000 1.087 76 L CA 0.511 55.380 54.840 0.048 0.000 0.767 76 L CB -0.917 41.165 42.059 0.038 0.000 0.917 76 L HN 0.286 nan 8.230 nan 0.000 0.441 77 P HA -0.133 nan 4.420 nan 0.000 0.219 77 P C 1.494 178.789 177.300 -0.007 0.000 1.146 77 P CA 1.582 64.674 63.100 -0.013 0.000 0.808 77 P CB -0.090 31.601 31.700 -0.016 0.000 0.779 78 G N 0.023 108.830 108.800 0.012 0.000 2.404 78 G HA2 -0.105 3.857 3.960 0.003 0.000 0.213 78 G HA3 -0.105 3.857 3.960 0.003 0.000 0.213 78 G C 1.678 176.580 174.900 0.004 0.000 1.189 78 G CA 0.724 45.834 45.100 0.016 0.000 0.796 78 G HN 0.270 nan 8.290 nan 0.000 0.532 79 A N 0.693 123.517 122.820 0.007 0.000 1.927 79 A HA 0.004 4.326 4.320 0.003 0.000 0.220 79 A C 2.008 179.537 177.584 -0.092 0.000 1.185 79 A CA 1.362 53.347 52.037 -0.087 0.000 0.639 79 A CB -0.424 18.499 19.000 -0.128 0.000 0.820 79 A HN 0.384 nan 8.150 nan 0.000 0.451 80 L N -0.963 120.232 121.223 -0.048 0.000 2.928 80 L HA 0.201 4.543 4.340 0.003 0.000 0.246 80 L C 1.825 178.686 176.870 -0.016 0.000 1.239 80 L CA -0.033 54.789 54.840 -0.029 0.000 1.035 80 L CB 0.027 42.068 42.059 -0.029 0.000 1.360 80 L HN 0.270 nan 8.230 nan 0.000 0.529 81 S N 1.759 117.448 115.700 -0.018 0.000 2.344 81 S HA -0.172 4.300 4.470 0.003 0.000 0.217 81 S C 2.036 176.631 174.600 -0.008 0.000 1.033 81 S CA 2.019 60.209 58.200 -0.016 0.000 1.017 81 S CB -0.131 63.061 63.200 -0.013 0.000 0.941 81 S HN 0.764 nan 8.310 nan 0.000 0.430 82 N N 1.309 120.008 118.700 -0.002 0.000 2.096 82 N HA -0.200 4.542 4.740 0.003 0.000 0.195 82 N C 1.611 177.131 175.510 0.016 0.000 1.017 82 N CA 1.494 54.547 53.050 0.006 0.000 0.870 82 N CB -0.675 37.815 38.487 0.005 0.000 1.024 82 N HN 0.378 nan 8.380 nan 0.000 0.434 83 L N 0.587 121.832 121.223 0.036 0.000 2.477 83 L HA 0.184 4.526 4.340 0.003 0.000 0.220 83 L C 2.586 179.557 176.870 0.168 0.000 1.106 83 L CA 0.679 55.577 54.840 0.097 0.000 0.851 83 L CB -0.861 41.276 42.059 0.128 0.000 0.994 83 L HN 0.198 nan 8.230 nan 0.000 0.462 84 S N -0.663 115.076 115.700 0.065 0.000 2.368 84 S HA -0.197 4.274 4.470 0.003 0.000 0.224 84 S C 1.676 176.266 174.600 -0.018 0.000 1.029 84 S CA 1.605 59.808 58.200 0.005 0.000 0.988 84 S CB -0.134 63.030 63.200 -0.059 0.000 0.838 84 S HN 0.537 nan 8.310 nan 0.000 0.462 85 D N 0.629 121.023 120.400 -0.009 0.000 2.103 85 D HA -0.125 4.517 4.640 0.003 0.000 0.190 85 D C 1.927 178.245 176.300 0.029 0.000 0.997 85 D CA 1.377 55.389 54.000 0.021 0.000 0.833 85 D CB -0.370 40.449 40.800 0.032 0.000 0.961 85 D HN 0.321 nan 8.370 nan 0.000 0.447 86 L N -0.170 121.037 121.223 -0.027 0.000 2.042 86 L HA -0.186 4.155 4.340 0.003 0.000 0.210 86 L C 1.779 178.545 176.870 -0.173 0.000 1.076 86 L CA 2.038 56.801 54.840 -0.127 0.000 0.749 86 L CB -0.684 41.235 42.059 -0.233 0.000 0.893 86 L HN 0.215 nan 8.230 nan 0.000 0.432 87 H N -1.177 117.946 119.070 0.087 0.000 2.384 87 H HA 0.243 4.802 4.556 0.005 0.000 0.300 87 H C 2.059 177.453 175.328 0.111 0.000 1.057 87 H CA 1.033 57.170 56.048 0.149 0.000 1.370 87 H CB -0.283 29.635 29.762 0.260 0.000 1.417 87 H HN 0.463 nan 8.280 nan 0.000 0.527 88 A N 0.540 123.367 122.820 0.012 0.000 1.826 88 A HA -0.177 4.145 4.320 0.003 0.000 0.214 88 A C 1.995 179.615 177.584 0.060 0.000 1.212 88 A CA 1.756 53.592 52.037 -0.334 0.000 0.605 88 A CB -0.680 17.940 19.000 -0.633 0.000 0.861 88 A HN 0.381 nan 8.150 nan 0.000 0.447 89 H N -0.251 118.788 119.070 -0.052 0.000 2.268 89 H HA 0.017 4.575 4.556 0.002 0.000 0.304 89 H C 2.096 177.444 175.328 0.033 0.000 1.064 89 H CA 1.896 57.948 56.048 0.007 0.000 1.316 89 H CB -0.214 29.537 29.762 -0.019 0.000 1.386 89 H HN 0.422 nan 8.280 nan 0.000 0.496 90 K N 0.122 120.545 120.400 0.038 0.000 2.002 90 K HA -0.070 4.252 4.320 0.003 0.000 0.209 90 K C 2.151 178.752 176.600 0.001 0.000 1.048 90 K CA 1.534 57.792 56.287 -0.049 0.000 0.930 90 K CB -0.126 32.338 32.500 -0.060 0.000 0.714 90 K HN 0.250 nan 8.250 nan 0.000 0.438 91 L N 0.008 121.267 121.223 0.061 0.000 2.416 91 L HA 0.119 4.460 4.340 0.003 0.000 0.216 91 L C 0.216 177.194 176.870 0.180 0.000 1.098 91 L CA -0.035 54.862 54.840 0.094 0.000 0.840 91 L CB -0.031 42.106 42.059 0.130 0.000 0.981 91 L HN 0.165 nan 8.230 nan 0.000 0.462 92 R N 0.729 121.387 120.500 0.264 0.000 2.837 92 R HA -0.137 4.205 4.340 0.003 0.000 0.264 92 R C -0.795 175.776 176.300 0.451 0.000 0.906 92 R CA -0.165 56.170 56.100 0.392 0.000 0.711 92 R CB -1.513 28.942 30.300 0.257 0.000 1.701 92 R HN 0.015 nan 8.270 nan 0.000 0.514 93 V N 2.249 122.527 119.914 0.607 0.000 2.427 93 V HA 0.008 4.130 4.120 0.003 0.000 0.268 93 V C 0.930 177.334 176.094 0.516 0.000 1.046 93 V CA -0.331 62.327 62.300 0.595 0.000 0.970 93 V CB 1.197 33.241 31.823 0.369 0.000 1.001 93 V HN 0.371 nan 8.190 nan 0.000 0.476 94 D N 8.874 129.518 120.400 0.406 0.000 2.472 94 D HA 0.016 4.658 4.640 0.003 0.000 0.248 94 D C -0.936 175.540 176.300 0.293 0.000 1.174 94 D CA -1.625 52.513 54.000 0.230 0.000 0.883 94 D CB 1.522 42.435 40.800 0.190 0.000 1.149 94 D HN 0.292 nan 8.370 nan 0.000 0.488 95 P HA -0.154 nan 4.420 nan 0.000 0.223 95 P C 1.504 178.994 177.300 0.316 0.000 1.144 95 P CA 0.325 63.651 63.100 0.378 0.000 0.783 95 P CB 0.417 32.202 31.700 0.143 0.000 0.771 96 V N 0.935 120.941 119.914 0.154 0.000 2.809 96 V HA -0.127 3.995 4.120 0.003 0.000 0.256 96 V C 2.124 178.223 176.094 0.009 0.000 1.080 96 V CA 1.359 63.699 62.300 0.067 0.000 1.102 96 V CB -1.170 30.672 31.823 0.032 0.000 0.705 96 V HN 0.174 nan 8.190 nan 0.000 0.475 97 N N -0.191 118.498 118.700 -0.019 0.000 2.520 97 N HA -0.095 4.647 4.740 0.003 0.000 0.185 97 N C 1.447 176.756 175.510 -0.334 0.000 1.068 97 N CA 1.136 54.051 53.050 -0.225 0.000 0.911 97 N CB -0.196 38.051 38.487 -0.401 0.000 0.961 97 N HN 0.486 nan 8.380 nan 0.000 0.446 98 F N 1.138 121.007 119.950 -0.135 0.000 2.615 98 F HA 0.105 4.626 4.527 -0.011 0.000 0.297 98 F C 2.276 177.999 175.800 -0.128 0.000 1.124 98 F CA 0.524 58.445 58.000 -0.132 0.000 1.451 98 F CB 0.176 39.109 39.000 -0.111 0.000 1.103 98 F HN -0.109 nan 8.300 nan 0.000 0.569 99 K N 0.066 120.482 120.400 0.027 0.000 2.305 99 K HA 0.067 4.389 4.320 0.003 0.000 0.199 99 K C 1.693 178.223 176.600 -0.117 0.000 1.047 99 K CA 0.598 56.869 56.287 -0.027 0.000 0.976 99 K CB 0.095 32.569 32.500 -0.043 0.000 0.765 99 K HN 0.286 nan 8.250 nan 0.000 0.474 100 L N -0.075 121.000 121.223 -0.246 0.000 2.221 100 L HA -0.048 4.293 4.340 0.003 0.000 0.202 100 L C 2.037 178.768 176.870 -0.232 0.000 1.074 100 L CA 0.053 54.633 54.840 -0.433 0.000 0.795 100 L CB -0.350 41.217 42.059 -0.820 0.000 0.960 100 L HN 0.076 nan 8.230 nan 0.000 0.458 101 L N 0.090 121.183 121.223 -0.217 0.000 1.990 101 L HA -0.220 4.122 4.340 0.003 0.000 0.213 101 L C 2.672 179.509 176.870 -0.057 0.000 1.072 101 L CA 1.759 56.510 54.840 -0.149 0.000 0.755 101 L CB -0.922 41.029 42.059 -0.180 0.000 0.889 101 L HN 0.133 nan 8.230 nan 0.000 0.432 102 S N -1.408 114.277 115.700 -0.026 0.000 2.378 102 S HA -0.355 4.116 4.470 0.003 0.000 0.229 102 S C 1.950 176.600 174.600 0.082 0.000 1.052 102 S CA 1.841 60.057 58.200 0.028 0.000 1.084 102 S CB -0.524 62.702 63.200 0.044 0.000 0.950 102 S HN 0.777 nan 8.310 nan 0.000 0.440 103 H N 0.427 119.484 119.070 -0.022 0.000 2.270 103 H HA -0.076 4.489 4.556 0.015 0.000 0.299 103 H C 2.231 177.565 175.328 0.010 0.000 1.077 103 H CA 2.004 58.060 56.048 0.013 0.000 1.294 103 H CB -0.962 28.809 29.762 0.014 0.000 1.371 103 H HN 0.408 nan 8.280 nan 0.000 0.491 104 C N 0.542 119.834 119.300 -0.014 0.000 2.389 104 C HA -0.127 4.335 4.460 0.003 0.000 0.294 104 C C 2.677 177.595 174.990 -0.120 0.000 1.318 104 C CA 0.891 59.839 59.018 -0.115 0.000 1.822 104 C CB -1.408 26.314 27.740 -0.030 0.000 1.938 104 C HN 0.579 nan 8.230 nan 0.000 0.531 105 L N -0.473 120.713 121.223 -0.062 0.000 2.357 105 L HA 0.209 4.551 4.340 0.003 0.000 0.211 105 L C 2.159 178.999 176.870 -0.049 0.000 1.075 105 L CA 1.369 56.197 54.840 -0.020 0.000 0.830 105 L CB -0.953 41.142 42.059 0.060 0.000 0.996 105 L HN 0.275 nan 8.230 nan 0.000 0.467 106 L N -1.052 120.139 121.223 -0.052 0.000 2.056 106 L HA -0.173 4.169 4.340 0.003 0.000 0.207 106 L C 2.390 179.025 176.870 -0.391 0.000 1.078 106 L CA 1.191 55.957 54.840 -0.123 0.000 0.749 106 L CB -0.622 41.438 42.059 0.002 0.000 0.901 106 L HN 0.198 nan 8.230 nan 0.000 0.433 107 S N -0.698 114.790 115.700 -0.354 0.000 2.382 107 S HA -0.174 4.298 4.470 0.003 0.000 0.228 107 S C 1.997 176.381 174.600 -0.360 0.000 1.027 107 S CA 1.827 59.795 58.200 -0.388 0.000 0.991 107 S CB -0.324 62.640 63.200 -0.394 0.000 0.823 107 S HN 0.439 nan 8.310 nan 0.000 0.469 108 T N 2.768 117.146 114.554 -0.292 0.000 2.708 108 T HA -0.007 4.345 4.350 0.003 0.000 0.266 108 T C 1.712 176.167 174.700 -0.408 0.000 1.037 108 T CA 0.875 62.808 62.100 -0.279 0.000 1.146 108 T CB -0.398 68.339 68.868 -0.219 0.000 0.865 108 T HN 0.087 nan 8.240 nan 0.000 0.435 109 L N 1.532 122.500 121.223 -0.425 0.000 1.971 109 L HA -0.077 4.264 4.340 0.003 0.000 0.215 109 L C 2.896 179.449 176.870 -0.529 0.000 1.072 109 L CA 1.976 56.550 54.840 -0.443 0.000 0.758 109 L CB -1.581 40.315 42.059 -0.272 0.000 0.889 109 L HN 0.275 nan 8.230 nan 0.000 0.433 110 A N -1.361 120.917 122.820 -0.904 0.000 2.032 110 A HA -0.194 4.128 4.320 0.003 0.000 0.221 110 A C 2.476 179.834 177.584 -0.376 0.000 1.165 110 A CA 1.930 53.529 52.037 -0.730 0.000 0.645 110 A CB -0.914 17.614 19.000 -0.786 0.000 0.807 110 A HN 0.271 nan 8.150 nan 0.000 0.453 111 V N -1.062 118.627 119.914 -0.374 0.000 2.453 111 V HA -0.159 3.963 4.120 0.003 0.000 0.247 111 V C 2.075 177.948 176.094 -0.370 0.000 1.048 111 V CA 1.847 63.926 62.300 -0.369 0.000 1.049 111 V CB -0.702 30.859 31.823 -0.437 0.000 0.672 111 V HN 0.699 nan 8.190 nan 0.000 0.457 112 H N -1.756 117.128 119.070 -0.309 0.000 2.622 112 H HA 0.367 4.925 4.556 0.002 0.000 0.269 112 H C 0.518 175.772 175.328 -0.122 0.000 0.977 112 H CA 0.259 56.163 56.048 -0.239 0.000 1.179 112 H CB 1.087 30.574 29.762 -0.459 0.000 1.458 112 H HN 0.211 nan 8.280 nan 0.000 0.531 113 L N 1.648 122.865 121.223 -0.011 0.000 2.745 113 L HA 0.171 4.513 4.340 0.003 0.000 0.296 113 L C -2.220 174.690 176.870 0.067 0.000 1.362 113 L CA -0.740 54.129 54.840 0.049 0.000 0.724 113 L CB 1.658 43.761 42.059 0.072 0.000 1.069 113 L HN -0.026 nan 8.230 nan 0.000 0.535 114 P HA 0.037 nan 4.420 nan 0.000 0.226 114 P C 1.098 178.455 177.300 0.094 0.000 1.161 114 P CA 0.738 63.866 63.100 0.046 0.000 0.804 114 P CB 0.451 32.148 31.700 -0.005 0.000 0.829 115 N N 0.062 118.807 118.700 0.074 0.000 2.171 115 N HA -0.087 4.655 4.740 0.003 0.000 0.184 115 N C 1.217 176.778 175.510 0.084 0.000 1.021 115 N CA 1.171 54.261 53.050 0.067 0.000 0.854 115 N CB -0.406 38.109 38.487 0.048 0.000 0.994 115 N HN 0.228 nan 8.380 nan 0.000 0.426 116 D N -0.349 120.115 120.400 0.107 0.000 2.271 116 D HA -0.060 4.582 4.640 0.003 0.000 0.206 116 D C 0.172 176.556 176.300 0.141 0.000 0.967 116 D CA 0.083 54.146 54.000 0.106 0.000 0.867 116 D CB -0.036 40.825 40.800 0.101 0.000 0.960 116 D HN 0.100 nan 8.370 nan 0.000 0.509 117 F N 3.422 123.388 119.950 0.028 0.000 2.651 117 F HA 0.032 4.559 4.527 -0.001 0.000 0.369 117 F C 0.868 176.712 175.800 0.073 0.000 1.187 117 F CA -0.358 57.665 58.000 0.039 0.000 1.335 117 F CB -0.605 38.402 39.000 0.012 0.000 1.707 117 F HN -0.268 nan 8.300 nan 0.000 0.637 118 T N 0.873 115.378 114.554 -0.082 0.000 2.828 118 T HA 0.246 4.598 4.350 0.003 0.000 0.290 118 T C -1.603 173.019 174.700 -0.130 0.000 1.019 118 T CA -1.603 60.467 62.100 -0.050 0.000 1.031 118 T CB 1.223 70.075 68.868 -0.027 0.000 1.001 118 T HN 0.067 nan 8.240 nan 0.000 0.531 119 P HA -0.114 nan 4.420 nan 0.000 0.214 119 P C 1.859 179.118 177.300 -0.069 0.000 1.163 119 P CA 1.896 64.953 63.100 -0.072 0.000 0.889 119 P CB -0.506 31.161 31.700 -0.055 0.000 0.790 120 A N -0.776 122.013 122.820 -0.053 0.000 1.954 120 A HA -0.256 4.066 4.320 0.003 0.000 0.222 120 A C 2.397 179.954 177.584 -0.045 0.000 1.199 120 A CA 2.591 54.605 52.037 -0.039 0.000 0.657 120 A CB -1.827 17.155 19.000 -0.029 0.000 0.823 120 A HN 0.140 nan 8.150 nan 0.000 0.463 121 V N -1.545 118.314 119.914 -0.092 0.000 2.878 121 V HA -0.124 3.998 4.120 0.003 0.000 0.250 121 V C 2.219 178.192 176.094 -0.201 0.000 1.075 121 V CA 1.857 64.090 62.300 -0.112 0.000 1.096 121 V CB -0.744 31.000 31.823 -0.131 0.000 0.724 121 V HN 0.873 nan 8.190 nan 0.000 0.467 122 H N 0.406 119.201 119.070 -0.459 0.000 2.326 122 H HA -0.093 4.463 4.556 -0.001 0.000 0.301 122 H C 2.199 177.438 175.328 -0.149 0.000 1.081 122 H CA 1.707 57.416 56.048 -0.564 0.000 1.334 122 H CB 0.122 29.572 29.762 -0.521 0.000 1.385 122 H HN 0.395 nan 8.280 nan 0.000 0.504 123 A N -0.144 122.766 122.820 0.149 0.000 1.897 123 A HA -0.111 4.211 4.320 0.003 0.000 0.215 123 A C 2.503 180.154 177.584 0.111 0.000 1.181 123 A CA 1.340 53.456 52.037 0.132 0.000 0.620 123 A CB -0.680 18.345 19.000 0.042 0.000 0.821 123 A HN 0.494 nan 8.150 nan 0.000 0.443 124 S N -0.067 115.675 115.700 0.071 0.000 2.387 124 S HA -0.160 4.312 4.470 0.003 0.000 0.230 124 S C 1.652 176.349 174.600 0.163 0.000 1.035 124 S CA 1.515 59.767 58.200 0.086 0.000 1.014 124 S CB -0.340 62.888 63.200 0.046 0.000 0.836 124 S HN 0.342 nan 8.310 nan 0.000 0.466 125 L N 1.559 122.886 121.223 0.173 0.000 2.376 125 L HA 0.035 4.376 4.340 0.003 0.000 0.219 125 L C 1.840 178.883 176.870 0.288 0.000 1.133 125 L CA 1.326 56.341 54.840 0.291 0.000 0.816 125 L CB -1.020 41.199 42.059 0.268 0.000 0.933 125 L HN 0.268 nan 8.230 nan 0.000 0.449 126 D N -1.200 119.329 120.400 0.215 0.000 2.120 126 D HA -0.151 4.490 4.640 0.003 0.000 0.202 126 D C 1.946 178.327 176.300 0.135 0.000 0.972 126 D CA 0.781 54.889 54.000 0.180 0.000 0.837 126 D CB 0.323 41.249 40.800 0.211 0.000 0.989 126 D HN -0.070 nan 8.370 nan 0.000 0.469 127 K N 0.213 120.698 120.400 0.141 0.000 2.147 127 K HA -0.132 4.190 4.320 0.003 0.000 0.205 127 K C 1.956 178.640 176.600 0.140 0.000 1.049 127 K CA 0.607 56.961 56.287 0.113 0.000 0.936 127 K CB -0.910 31.653 32.500 0.105 0.000 0.722 127 K HN 0.328 nan 8.250 nan 0.000 0.446 128 F N 1.533 121.494 119.950 0.019 0.000 2.128 128 F HA -0.030 4.502 4.527 0.009 0.000 0.295 128 F C 1.734 177.525 175.800 -0.014 0.000 1.100 128 F CA 1.104 59.100 58.000 -0.007 0.000 1.260 128 F CB -0.455 38.539 39.000 -0.009 0.000 1.009 128 F HN -0.134 nan 8.300 nan 0.000 0.476 129 L N -0.420 120.570 121.223 -0.387 0.000 2.291 129 L HA -0.122 4.220 4.340 0.003 0.000 0.214 129 L C 2.370 179.102 176.870 -0.231 0.000 1.120 129 L CA 1.021 55.569 54.840 -0.487 0.000 0.799 129 L CB -0.743 41.208 42.059 -0.181 0.000 0.925 129 L HN 0.163 nan 8.230 nan 0.000 0.446 130 S N -0.796 114.843 115.700 -0.101 0.000 2.377 130 S HA -0.107 4.365 4.470 0.003 0.000 0.223 130 S C 2.200 176.742 174.600 -0.096 0.000 1.030 130 S CA 1.115 59.273 58.200 -0.070 0.000 0.970 130 S CB 0.063 63.254 63.200 -0.016 0.000 0.830 130 S HN 0.304 nan 8.310 nan 0.000 0.473 131 S N 1.452 117.108 115.700 -0.074 0.000 2.370 131 S HA -0.093 4.379 4.470 0.003 0.000 0.226 131 S C 2.011 176.532 174.600 -0.133 0.000 1.033 131 S CA 1.042 59.202 58.200 -0.067 0.000 1.011 131 S CB -0.483 62.721 63.200 0.007 0.000 0.852 131 S HN 0.299 nan 8.310 nan 0.000 0.457 132 V N 1.462 121.232 119.914 -0.242 0.000 2.453 132 V HA -0.184 3.938 4.120 0.003 0.000 0.252 132 V C 2.235 178.196 176.094 -0.222 0.000 1.068 132 V CA 1.958 64.096 62.300 -0.270 0.000 1.070 132 V CB -0.667 30.853 31.823 -0.505 0.000 0.664 132 V HN 0.441 nan 8.190 nan 0.000 0.461 133 S N -1.362 114.206 115.700 -0.220 0.000 2.478 133 S HA -0.087 4.384 4.470 0.003 0.000 0.222 133 S C 1.973 176.359 174.600 -0.357 0.000 1.008 133 S CA 1.150 59.171 58.200 -0.298 0.000 0.928 133 S CB 0.006 63.078 63.200 -0.214 0.000 0.781 133 S HN 0.670 nan 8.310 nan 0.000 0.518 134 T N 2.357 116.779 114.554 -0.219 0.000 2.698 134 T HA -0.047 4.304 4.350 0.003 0.000 0.260 134 T C 2.007 176.598 174.700 -0.181 0.000 1.044 134 T CA 1.222 63.217 62.100 -0.175 0.000 1.149 134 T CB -0.519 68.286 68.868 -0.106 0.000 0.864 134 T HN 0.171 nan 8.240 nan 0.000 0.419 135 V N 1.795 121.620 119.914 -0.149 0.000 2.418 135 V HA -0.181 3.941 4.120 0.003 0.000 0.258 135 V C 2.237 178.225 176.094 -0.177 0.000 1.088 135 V CA 1.534 63.753 62.300 -0.134 0.000 1.091 135 V CB -0.685 31.076 31.823 -0.105 0.000 0.669 135 V HN 0.469 nan 8.190 nan 0.000 0.461 136 L N 0.098 121.165 121.223 -0.259 0.000 2.592 136 L HA 0.057 4.399 4.340 0.003 0.000 0.227 136 L C 1.704 178.323 176.870 -0.419 0.000 1.127 136 L CA 1.355 56.022 54.840 -0.289 0.000 0.884 136 L CB -0.160 41.719 42.059 -0.299 0.000 1.065 136 L HN 0.646 nan 8.230 nan 0.000 0.457 137 T N -6.282 108.022 114.554 -0.416 0.000 3.170 137 T HA 0.003 4.355 4.350 0.003 0.000 0.288 137 T C 1.555 176.109 174.700 -0.243 0.000 0.992 137 T CA 0.443 62.310 62.100 -0.388 0.000 0.909 137 T CB 0.362 69.137 68.868 -0.156 0.000 1.133 137 T HN 0.129 nan 8.240 nan 0.000 0.530 138 S N 1.606 117.184 115.700 -0.203 0.000 2.423 138 S HA -0.027 4.444 4.470 0.003 0.000 0.231 138 S C 1.833 176.350 174.600 -0.139 0.000 1.014 138 S CA 0.457 58.583 58.200 -0.123 0.000 0.965 138 S CB -0.458 62.681 63.200 -0.101 0.000 0.785 138 S HN 0.262 nan 8.310 nan 0.000 0.495 139 K N 0.116 120.373 120.400 -0.238 0.000 2.589 139 K HA 0.043 4.364 4.320 0.003 0.000 0.192 139 K C 0.456 176.913 176.600 -0.239 0.000 1.029 139 K CA 0.406 56.546 56.287 -0.246 0.000 1.031 139 K CB -0.171 32.170 32.500 -0.264 0.000 0.821 139 K HN 0.722 nan 8.250 nan 0.000 0.502 140 Y N -0.624 119.646 120.300 -0.048 0.000 2.333 140 Y HA 0.133 4.684 4.550 0.002 0.000 0.287 140 Y C 1.578 177.456 175.900 -0.036 0.000 1.149 140 Y CA -0.517 57.564 58.100 -0.032 0.000 1.193 140 Y CB -0.204 38.247 38.460 -0.015 0.000 1.175 140 Y HN -0.132 nan 8.280 nan 0.000 0.518 141 R N 0.000 120.568 120.500 0.113 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.123 56.100 0.038 0.000 0.921 141 R CB 0.000 30.308 30.300 0.014 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535