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 3ivq_1_B DATA FIRST_RESID 26 DATA SEQUENCE SGKVVKFSYM WTINNFSFCR EEMGEVIKSS TFSSGXXXKL KWCLRVNPKG DATA SEQUENCE LDEESKDYLS LYLLLVSCPK SEVRAKFKFS ILNAKGEETK AMESQRAYRF DATA SEQUENCE VQGKDWGFKK FIRRDFLLDE ANGLLPDDKL TLFCEVSVVQ D 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.611 174.600 0.018 0.000 1.055 26 S CA 0.000 58.210 58.200 0.016 0.000 1.107 26 S CB 0.000 63.211 63.200 0.018 0.000 0.593 27 G N 2.490 111.303 108.800 0.021 0.000 3.110 27 G HA2 0.079 4.037 3.960 -0.003 0.000 0.506 27 G HA3 0.079 4.037 3.960 -0.003 0.000 0.506 27 G C -0.989 173.929 174.900 0.029 0.000 1.077 27 G CA -0.133 44.981 45.100 0.024 0.000 0.960 27 G HN 0.631 nan 8.290 nan 0.000 0.434 28 K N 0.831 121.254 120.400 0.038 0.000 2.502 28 K HA 0.591 4.909 4.320 -0.003 0.000 0.257 28 K C -0.353 176.285 176.600 0.064 0.000 0.938 28 K CA -1.087 55.230 56.287 0.050 0.000 0.819 28 K CB 3.033 35.565 32.500 0.054 0.000 1.333 28 K HN 0.244 nan 8.250 nan 0.000 0.434 29 V N 2.598 122.561 119.914 0.082 0.000 2.405 29 V HA 0.013 4.131 4.120 -0.003 0.000 0.264 29 V C 0.928 177.105 176.094 0.139 0.000 1.048 29 V CA -0.034 62.333 62.300 0.111 0.000 0.966 29 V CB 1.124 33.020 31.823 0.122 0.000 1.015 29 V HN 0.676 nan 8.190 nan 0.000 0.477 30 V N 5.685 125.666 119.914 0.113 0.000 3.354 30 V HA 0.204 4.322 4.120 -0.003 0.000 0.258 30 V C 0.730 176.874 176.094 0.083 0.000 1.159 30 V CA 1.121 63.477 62.300 0.094 0.000 1.125 30 V CB -0.398 31.462 31.823 0.061 0.000 0.774 30 V HN 0.985 nan 8.190 nan 0.000 0.464 31 K N 0.134 120.600 120.400 0.110 0.000 2.597 31 K HA 0.526 4.844 4.320 -0.003 0.000 0.282 31 K C -1.321 175.376 176.600 0.161 0.000 0.975 31 K CA -0.763 55.546 56.287 0.036 0.000 0.867 31 K CB 1.858 34.344 32.500 -0.024 0.000 1.465 31 K HN 0.069 nan 8.250 nan 0.000 0.417 32 F N -2.050 117.879 119.950 -0.036 0.000 2.719 32 F HA 0.656 5.181 4.527 -0.003 0.000 0.309 32 F C -1.719 174.021 175.800 -0.100 0.000 1.138 32 F CA -0.810 57.165 58.000 -0.041 0.000 0.943 32 F CB 1.929 40.922 39.000 -0.011 0.000 1.304 32 F HN 0.425 nan 8.300 nan 0.000 0.445 33 S N 1.353 117.099 115.700 0.077 0.000 2.532 33 S HA 0.520 4.989 4.470 -0.003 0.000 0.299 33 S C -2.045 172.445 174.600 -0.184 0.000 1.105 33 S CA -0.597 57.472 58.200 -0.218 0.000 1.018 33 S CB 1.455 64.461 63.200 -0.325 0.000 1.021 33 S HN 0.736 nan 8.310 nan 0.000 0.483 34 Y N 3.341 123.345 120.300 -0.492 0.000 2.341 34 Y HA 0.640 5.188 4.550 -0.002 0.000 0.338 34 Y C -0.563 175.026 175.900 -0.519 0.000 0.965 34 Y CA -0.914 56.874 58.100 -0.520 0.000 1.108 34 Y CB 1.232 39.199 38.460 -0.823 0.000 1.180 34 Y HN 0.717 nan 8.280 nan 0.000 0.458 35 M N 7.208 126.361 119.600 -0.745 0.000 2.205 35 M HA 0.364 4.842 4.480 -0.003 0.000 0.344 35 M C -2.197 173.843 176.300 -0.433 0.000 1.085 35 M CA -0.495 54.593 55.300 -0.353 0.000 1.001 35 M CB 0.987 33.571 32.600 -0.028 0.000 1.626 35 M HN 0.840 nan 8.290 nan 0.000 0.442 36 W N 5.391 126.487 121.300 -0.338 0.000 2.647 36 W HA 0.521 5.180 4.660 -0.002 0.000 0.328 36 W C -1.658 174.817 176.519 -0.073 0.000 1.018 36 W CA -0.447 56.756 57.345 -0.236 0.000 1.245 36 W CB 1.683 31.102 29.460 -0.067 0.000 1.356 36 W HN 0.591 nan 8.180 nan 0.000 0.443 37 T N 7.408 121.956 114.554 -0.010 0.000 2.794 37 T HA 0.566 4.915 4.350 -0.003 0.000 0.280 37 T C -0.274 174.247 174.700 -0.298 0.000 0.987 37 T CA -0.336 61.663 62.100 -0.168 0.000 0.993 37 T CB 0.742 69.581 68.868 -0.049 0.000 0.939 37 T HN 0.214 nan 8.240 nan 0.000 0.449 38 I N 4.158 124.512 120.570 -0.362 0.000 2.355 38 I HA 0.313 4.482 4.170 -0.003 0.000 0.288 38 I C 0.166 176.252 176.117 -0.052 0.000 0.999 38 I CA -0.925 60.229 61.300 -0.244 0.000 1.163 38 I CB 1.123 38.953 38.000 -0.284 0.000 1.316 38 I HN 0.465 nan 8.210 nan 0.000 0.454 39 N N 4.687 123.386 118.700 -0.002 0.000 2.483 39 N HA 0.171 4.909 4.740 -0.003 0.000 0.269 39 N C -0.070 175.470 175.510 0.050 0.000 1.209 39 N CA -0.271 52.789 53.050 0.016 0.000 0.969 39 N CB 0.557 39.042 38.487 -0.003 0.000 1.173 39 N HN 0.511 nan 8.380 nan 0.000 0.475 40 N N 0.083 118.803 118.700 0.034 0.000 2.699 40 N HA -0.243 4.495 4.740 -0.003 0.000 0.256 40 N C 0.251 175.872 175.510 0.183 0.000 0.993 40 N CA 0.071 53.143 53.050 0.037 0.000 0.759 40 N CB -1.149 37.246 38.487 -0.154 0.000 0.906 40 N HN 0.468 nan 8.380 nan 0.000 0.541 41 F N 1.524 121.508 119.950 0.056 0.000 2.095 41 F HA -0.238 4.286 4.527 -0.003 0.000 0.298 41 F C 2.394 178.249 175.800 0.093 0.000 1.104 41 F CA 1.901 59.926 58.000 0.040 0.000 1.232 41 F CB -0.428 38.565 39.000 -0.013 0.000 0.987 41 F HN 0.367 nan 8.300 nan 0.000 0.475 42 S N -0.891 114.852 115.700 0.071 0.000 2.500 42 S HA -0.187 4.281 4.470 -0.003 0.000 0.239 42 S C 1.555 176.061 174.600 -0.156 0.000 0.989 42 S CA 0.888 59.036 58.200 -0.086 0.000 0.951 42 S CB -1.227 61.989 63.200 0.027 0.000 0.759 42 S HN 0.311 nan 8.310 nan 0.000 0.523 43 F N 1.212 121.069 119.950 -0.155 0.000 2.727 43 F HA 0.378 4.903 4.527 -0.004 0.000 0.302 43 F C 1.094 176.815 175.800 -0.132 0.000 1.097 43 F CA -1.796 56.137 58.000 -0.112 0.000 1.330 43 F CB -0.577 38.388 39.000 -0.058 0.000 1.084 43 F HN 0.130 nan 8.300 nan 0.000 0.578 44 C N 2.670 121.926 119.300 -0.073 0.000 2.523 44 C HA -0.024 4.434 4.460 -0.003 0.000 0.406 44 C C 2.216 177.158 174.990 -0.080 0.000 1.449 44 C CA -0.273 58.686 59.018 -0.098 0.000 1.588 44 C CB -0.530 27.067 27.740 -0.239 0.000 2.514 44 C HN 0.562 nan 8.230 nan 0.000 0.606 45 R N 1.505 121.993 120.500 -0.020 0.000 2.236 45 R HA 0.007 4.345 4.340 -0.003 0.000 0.208 45 R C 0.034 176.324 176.300 -0.016 0.000 1.036 45 R CA 0.389 56.479 56.100 -0.015 0.000 1.001 45 R CB -0.110 30.197 30.300 0.011 0.000 0.896 45 R HN 0.621 nan 8.270 nan 0.000 0.464 46 E N 2.630 122.825 120.200 -0.009 0.000 2.529 46 E HA -0.031 4.317 4.350 -0.003 0.000 0.259 46 E C -0.520 176.078 176.600 -0.004 0.000 0.966 46 E CA 0.634 57.039 56.400 0.008 0.000 0.937 46 E CB 0.433 30.152 29.700 0.032 0.000 0.923 46 E HN 0.279 nan 8.360 nan 0.000 0.468 47 E N 1.576 121.781 120.200 0.008 0.000 2.302 47 E HA 0.254 4.603 4.350 -0.003 0.000 0.255 47 E C 0.196 176.812 176.600 0.026 0.000 1.099 47 E CA -1.065 55.339 56.400 0.006 0.000 0.929 47 E CB 0.766 30.470 29.700 0.005 0.000 1.203 47 E HN 0.481 nan 8.360 nan 0.000 0.459 48 M N 0.940 120.558 119.600 0.030 0.000 2.226 48 M HA -0.105 4.374 4.480 -0.003 0.000 0.352 48 M C 0.786 177.116 176.300 0.051 0.000 1.226 48 M CA 1.944 57.273 55.300 0.049 0.000 0.943 48 M CB -0.304 32.324 32.600 0.047 0.000 1.805 48 M HN 0.866 nan 8.290 nan 0.000 0.465 49 G N 3.427 112.267 108.800 0.067 0.000 2.267 49 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.257 49 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.257 49 G C -0.027 174.905 174.900 0.053 0.000 0.998 49 G CA 0.585 45.719 45.100 0.058 0.000 0.620 49 G HN 0.744 nan 8.290 nan 0.000 0.529 50 E N -0.297 119.937 120.200 0.055 0.000 2.349 50 E HA 0.575 4.924 4.350 -0.003 0.000 0.265 50 E C -0.341 176.308 176.600 0.082 0.000 1.064 50 E CA -0.128 56.305 56.400 0.056 0.000 0.886 50 E CB 2.385 32.112 29.700 0.045 0.000 1.036 50 E HN 0.335 nan 8.360 nan 0.000 0.413 51 V N 3.510 123.477 119.914 0.088 0.000 2.914 51 V HA 0.481 4.599 4.120 -0.003 0.000 0.314 51 V C -1.138 175.047 176.094 0.152 0.000 1.084 51 V CA -0.630 61.746 62.300 0.127 0.000 0.963 51 V CB 1.615 33.506 31.823 0.114 0.000 1.025 51 V HN 0.504 nan 8.190 nan 0.000 0.432 52 I N 5.904 126.606 120.570 0.220 0.000 2.378 52 I HA 0.498 4.667 4.170 -0.003 0.000 0.291 52 I C -0.307 176.052 176.117 0.402 0.000 0.992 52 I CA -0.641 60.833 61.300 0.289 0.000 1.154 52 I CB 1.696 39.882 38.000 0.309 0.000 1.315 52 I HN 0.696 nan 8.210 nan 0.000 0.448 53 K N 4.521 125.106 120.400 0.308 0.000 2.208 53 K HA 0.705 5.024 4.320 -0.003 0.000 0.247 53 K C -0.318 176.323 176.600 0.069 0.000 0.953 53 K CA -0.677 55.717 56.287 0.179 0.000 0.837 53 K CB 1.883 34.427 32.500 0.073 0.000 1.131 53 K HN 0.589 nan 8.250 nan 0.000 0.431 54 S N 0.612 116.063 115.700 -0.415 0.000 2.738 54 S HA 0.321 4.789 4.470 -0.003 0.000 0.284 54 S C -0.081 174.386 174.600 -0.222 0.000 1.146 54 S CA -0.724 57.072 58.200 -0.672 0.000 0.997 54 S CB 0.799 62.984 63.200 -1.692 0.000 1.081 54 S HN 0.783 nan 8.310 nan 0.000 0.553 55 S N 0.930 116.567 115.700 -0.105 0.000 2.564 55 S HA 0.375 4.844 4.470 -0.003 0.000 0.278 55 S C 0.502 175.122 174.600 0.034 0.000 1.333 55 S CA -0.364 57.842 58.200 0.011 0.000 1.048 55 S CB -0.227 63.020 63.200 0.079 0.000 0.900 55 S HN 1.096 nan 8.310 nan 0.000 0.505 56 T N 0.649 115.193 114.554 -0.016 0.000 2.926 56 T HA 0.491 4.839 4.350 -0.003 0.000 0.307 56 T C -0.284 174.412 174.700 -0.008 0.000 1.059 56 T CA -0.678 61.359 62.100 -0.105 0.000 1.122 56 T CB -0.434 68.340 68.868 -0.158 0.000 0.972 56 T HN 0.743 nan 8.240 nan 0.000 0.545 57 F N -0.092 119.725 119.950 -0.222 0.000 2.588 57 F HA 0.811 5.337 4.527 -0.002 0.000 0.314 57 F C -0.091 175.622 175.800 -0.144 0.000 1.069 57 F CA -1.399 56.477 58.000 -0.207 0.000 0.931 57 F CB 1.325 40.105 39.000 -0.367 0.000 1.260 57 F HN 0.849 nan 8.300 nan 0.000 0.465 58 S N 0.732 116.395 115.700 -0.063 0.000 2.715 58 S HA 0.969 5.437 4.470 -0.003 0.000 0.307 58 S C -0.734 173.735 174.600 -0.218 0.000 1.119 58 S CA -0.049 58.070 58.200 -0.134 0.000 0.937 58 S CB 1.576 64.707 63.200 -0.115 0.000 1.150 58 S HN 1.668 nan 8.310 nan 0.000 0.521 59 S N -1.085 114.498 115.700 -0.196 0.000 2.578 59 S HA 0.824 5.292 4.470 -0.003 0.000 0.272 59 S C 0.024 174.590 174.600 -0.057 0.000 1.145 59 S CA -0.296 57.774 58.200 -0.216 0.000 0.835 59 S CB 0.497 63.384 63.200 -0.522 0.000 1.104 59 S HN 2.722 nan 8.310 nan 0.000 0.458 65 L N 2.374 123.522 121.223 -0.126 0.000 2.375 65 L HA 0.583 4.921 4.340 -0.003 0.000 0.268 65 L C 0.036 176.710 176.870 -0.327 0.000 1.058 65 L CA -0.604 54.082 54.840 -0.256 0.000 0.803 65 L CB 1.408 43.340 42.059 -0.210 0.000 1.212 65 L HN 0.650 nan 8.230 nan 0.000 0.451 66 K N 0.994 121.066 120.400 -0.546 0.000 2.482 66 K HA 0.510 4.828 4.320 -0.003 0.000 0.251 66 K C -1.844 174.349 176.600 -0.678 0.000 0.936 66 K CA -0.415 55.590 56.287 -0.470 0.000 0.791 66 K CB 1.729 34.036 32.500 -0.323 0.000 1.213 66 K HN 0.388 nan 8.250 nan 0.000 0.428 67 W N 2.605 123.492 121.300 -0.690 0.000 3.040 67 W HA 0.662 5.320 4.660 -0.002 0.000 0.344 67 W C -0.747 175.054 176.519 -1.196 0.000 1.201 67 W CA -0.572 56.236 57.345 -0.896 0.000 1.119 67 W CB 1.288 30.109 29.460 -1.065 0.000 1.478 67 W HN 0.684 nan 8.180 nan 0.000 0.586 68 C N -0.020 118.969 119.300 -0.518 0.000 3.284 68 C HA 0.800 5.258 4.460 -0.003 0.000 0.338 68 C C -1.426 173.563 174.990 -0.001 0.000 1.237 68 C CA -1.109 57.750 59.018 -0.265 0.000 1.276 68 C CB 0.162 27.797 27.740 -0.174 0.000 1.601 68 C HN 0.715 nan 8.230 nan 0.000 0.494 69 L N 2.196 123.443 121.223 0.040 0.000 2.334 69 L HA 0.744 5.082 4.340 -0.003 0.000 0.275 69 L C 0.301 177.211 176.870 0.067 0.000 1.036 69 L CA -0.529 54.372 54.840 0.101 0.000 0.807 69 L CB 1.326 43.486 42.059 0.168 0.000 1.231 69 L HN 0.777 nan 8.230 nan 0.000 0.438 70 R N 1.371 121.995 120.500 0.206 0.000 2.621 70 R HA 0.741 5.079 4.340 -0.003 0.000 0.292 70 R C -1.485 175.011 176.300 0.326 0.000 0.969 70 R CA -0.691 55.562 56.100 0.255 0.000 0.887 70 R CB 2.836 33.254 30.300 0.197 0.000 1.180 70 R HN 0.331 nan 8.270 nan 0.000 0.450 71 V N 2.500 122.627 119.914 0.355 0.000 2.760 71 V HA 0.426 4.545 4.120 -0.003 0.000 0.309 71 V C -1.539 174.706 176.094 0.251 0.000 1.077 71 V CA -0.839 61.627 62.300 0.277 0.000 0.910 71 V CB 2.369 34.343 31.823 0.253 0.000 1.008 71 V HN 0.806 nan 8.190 nan 0.000 0.424 72 N N 8.169 127.010 118.700 0.235 0.000 2.621 72 N HA 0.437 5.175 4.740 -0.003 0.000 0.237 72 N C -2.066 173.565 175.510 0.202 0.000 0.997 72 N CA -1.358 51.814 53.050 0.204 0.000 0.918 72 N CB 1.815 40.431 38.487 0.216 0.000 1.122 72 N HN 0.503 nan 8.380 nan 0.000 0.510 73 P HA -0.183 nan 4.420 nan 0.000 0.219 73 P C -0.195 177.187 177.300 0.136 0.000 1.146 73 P CA 1.319 64.536 63.100 0.195 0.000 0.808 73 P CB 0.348 32.063 31.700 0.024 0.000 0.779 74 K N 0.111 120.569 120.400 0.098 0.000 3.045 74 K HA 0.437 4.755 4.320 -0.003 0.000 0.211 74 K C 0.291 176.961 176.600 0.118 0.000 1.141 74 K CA -0.142 56.195 56.287 0.083 0.000 1.036 74 K CB 0.552 33.072 32.500 0.032 0.000 0.851 74 K HN 0.107 nan 8.250 nan 0.000 0.462 75 G N 1.205 110.106 108.800 0.167 0.000 2.750 75 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.686 75 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.686 75 G C 0.153 175.151 174.900 0.163 0.000 1.395 75 G CA -0.481 44.732 45.100 0.188 0.000 0.918 75 G HN 0.299 nan 8.290 nan 0.000 0.594 76 L N 0.577 121.912 121.223 0.186 0.000 2.156 76 L HA 0.343 4.681 4.340 -0.003 0.000 0.208 76 L C 1.026 177.958 176.870 0.103 0.000 1.095 76 L CA 2.753 57.687 54.840 0.155 0.000 0.770 76 L CB -0.422 41.755 42.059 0.197 0.000 0.914 76 L HN 1.154 nan 8.230 nan 0.000 0.439 77 D N -4.542 115.923 120.400 0.108 0.000 2.738 77 D HA 0.092 4.730 4.640 -0.003 0.000 0.308 77 D C 0.581 176.934 176.300 0.088 0.000 1.311 77 D CA -0.225 53.824 54.000 0.082 0.000 0.799 77 D CB 0.229 41.069 40.800 0.065 0.000 1.332 77 D HN -0.189 nan 8.370 nan 0.000 0.441 78 E N 0.212 120.453 120.200 0.070 0.000 2.136 78 E HA -0.331 4.017 4.350 -0.003 0.000 0.208 78 E C 1.488 178.139 176.600 0.084 0.000 1.035 78 E CA 2.418 58.859 56.400 0.068 0.000 0.838 78 E CB -0.073 29.659 29.700 0.052 0.000 0.748 78 E HN 0.582 nan 8.360 nan 0.000 0.459 79 E N -0.637 119.612 120.200 0.082 0.000 2.110 79 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 79 E C 0.881 177.552 176.600 0.119 0.000 0.988 79 E CA 1.412 57.863 56.400 0.086 0.000 0.804 79 E CB -0.107 29.634 29.700 0.068 0.000 0.745 79 E HN 0.324 nan 8.360 nan 0.000 0.458 80 S N 0.064 115.845 115.700 0.135 0.000 2.573 80 S HA 0.123 4.591 4.470 -0.003 0.000 0.244 80 S C 1.096 175.851 174.600 0.259 0.000 0.984 80 S CA -0.403 57.916 58.200 0.198 0.000 1.001 80 S CB 0.171 63.465 63.200 0.156 0.000 0.788 80 S HN 0.265 nan 8.310 nan 0.000 0.456 81 K N 0.870 121.390 120.400 0.200 0.000 2.280 81 K HA -0.039 4.279 4.320 -0.003 0.000 0.202 81 K C 0.179 176.861 176.600 0.138 0.000 1.047 81 K CA 1.266 57.643 56.287 0.149 0.000 0.942 81 K CB -0.245 32.314 32.500 0.099 0.000 0.739 81 K HN 0.225 nan 8.250 nan 0.000 0.457 82 D N -0.351 120.149 120.400 0.165 0.000 2.342 82 D HA 0.104 4.742 4.640 -0.003 0.000 0.221 82 D C -0.570 175.630 176.300 -0.166 0.000 1.101 82 D CA 0.204 54.188 54.000 -0.026 0.000 0.837 82 D CB 0.126 40.841 40.800 -0.141 0.000 0.938 82 D HN 0.188 nan 8.370 nan 0.000 0.508 83 Y N -0.243 120.113 120.300 0.092 0.000 2.602 83 Y HA 0.394 4.942 4.550 -0.002 0.000 0.342 83 Y C -0.250 175.737 175.900 0.145 0.000 1.029 83 Y CA -1.425 56.743 58.100 0.114 0.000 1.080 83 Y CB 1.549 40.075 38.460 0.110 0.000 1.284 83 Y HN -0.257 nan 8.280 nan 0.000 0.485 84 L N 1.215 122.655 121.223 0.361 0.000 2.312 84 L HA 0.588 4.926 4.340 -0.003 0.000 0.281 84 L C -0.580 176.464 176.870 0.289 0.000 1.070 84 L CA 0.156 55.181 54.840 0.309 0.000 0.805 84 L CB 1.021 43.270 42.059 0.316 0.000 1.174 84 L HN 0.549 nan 8.230 nan 0.000 0.434 85 S N 5.438 121.267 115.700 0.214 0.000 2.472 85 S HA 0.755 5.223 4.470 -0.003 0.000 0.303 85 S C -1.100 173.458 174.600 -0.070 0.000 1.099 85 S CA -0.465 57.803 58.200 0.113 0.000 1.077 85 S CB 1.465 64.837 63.200 0.287 0.000 1.031 85 S HN 0.562 nan 8.310 nan 0.000 0.487 86 L N 3.824 124.749 121.223 -0.497 0.000 2.409 86 L HA 0.658 4.996 4.340 -0.003 0.000 0.272 86 L C -2.011 174.241 176.870 -1.029 0.000 0.980 86 L CA -0.421 54.004 54.840 -0.692 0.000 0.826 86 L CB 0.911 42.350 42.059 -1.034 0.000 1.268 86 L HN 0.692 nan 8.230 nan 0.000 0.407 87 Y N 4.180 124.373 120.300 -0.177 0.000 2.576 87 Y HA 0.676 5.224 4.550 -0.003 0.000 0.346 87 Y C -0.885 175.112 175.900 0.162 0.000 1.018 87 Y CA -1.043 57.059 58.100 0.003 0.000 1.050 87 Y CB 2.033 40.495 38.460 0.004 0.000 1.280 87 Y HN 0.506 nan 8.280 nan 0.000 0.474 88 L N 3.448 124.860 121.223 0.315 0.000 2.298 88 L HA 0.639 4.978 4.340 -0.003 0.000 0.284 88 L C -1.678 175.360 176.870 0.280 0.000 1.013 88 L CA -0.671 54.292 54.840 0.205 0.000 0.824 88 L CB 0.924 42.871 42.059 -0.188 0.000 1.221 88 L HN 0.619 nan 8.230 nan 0.000 0.418 89 L N 5.409 126.766 121.223 0.223 0.000 2.295 89 L HA 0.527 4.866 4.340 -0.003 0.000 0.285 89 L C -0.954 176.023 176.870 0.178 0.000 1.035 89 L CA -0.448 54.502 54.840 0.184 0.000 0.806 89 L CB 1.555 43.645 42.059 0.050 0.000 1.214 89 L HN 0.723 nan 8.230 nan 0.000 0.426 90 L N 6.062 127.337 121.223 0.088 0.000 2.283 90 L HA 0.274 4.612 4.340 -0.003 0.000 0.287 90 L C 0.495 177.187 176.870 -0.296 0.000 1.073 90 L CA 0.390 55.022 54.840 -0.348 0.000 0.822 90 L CB 1.157 43.021 42.059 -0.326 0.000 1.186 90 L HN 0.645 nan 8.230 nan 0.000 0.436 91 V N 2.988 122.676 119.914 -0.376 0.000 2.407 91 V HA 0.079 4.197 4.120 -0.003 0.000 0.245 91 V C 0.854 176.788 176.094 -0.267 0.000 1.041 91 V CA 1.349 63.486 62.300 -0.271 0.000 1.040 91 V CB -0.462 31.203 31.823 -0.263 0.000 0.671 91 V HN 0.965 nan 8.190 nan 0.000 0.455 92 S N -1.401 114.086 115.700 -0.355 0.000 2.565 92 S HA 0.556 5.024 4.470 -0.003 0.000 0.274 92 S C -0.932 173.473 174.600 -0.326 0.000 1.144 92 S CA -0.677 57.355 58.200 -0.279 0.000 0.849 92 S CB 1.415 64.492 63.200 -0.204 0.000 1.103 92 S HN 0.640 nan 8.310 nan 0.000 0.455 93 C N -0.119 119.040 119.300 -0.235 0.000 3.236 93 C HA 0.851 5.309 4.460 -0.003 0.000 0.312 93 C C -2.258 172.657 174.990 -0.125 0.000 1.374 93 C CA -1.432 57.465 59.018 -0.203 0.000 1.455 93 C CB 0.539 28.159 27.740 -0.200 0.000 1.834 93 C HN 0.654 nan 8.230 nan 0.000 0.460 94 P HA 0.063 nan 4.420 nan 0.000 0.215 94 P C 0.263 177.535 177.300 -0.048 0.000 1.157 94 P CA 1.297 64.358 63.100 -0.064 0.000 0.856 94 P CB 0.174 31.844 31.700 -0.049 0.000 0.786 95 K N -0.607 119.771 120.400 -0.038 0.000 2.627 95 K HA 0.219 4.537 4.320 -0.003 0.000 0.269 95 K C 1.612 178.198 176.600 -0.023 0.000 1.029 95 K CA 0.252 56.526 56.287 -0.022 0.000 1.026 95 K CB -0.088 32.408 32.500 -0.007 0.000 1.350 95 K HN -0.114 nan 8.250 nan 0.000 0.506 96 S N -0.431 115.264 115.700 -0.008 0.000 2.481 96 S HA -0.115 4.353 4.470 -0.003 0.000 0.231 96 S C 0.063 174.670 174.600 0.011 0.000 0.996 96 S CA 0.723 58.921 58.200 -0.003 0.000 0.942 96 S CB -0.587 62.616 63.200 0.006 0.000 0.768 96 S HN 0.646 nan 8.310 nan 0.000 0.520 97 E N -1.620 118.595 120.200 0.024 0.000 2.432 97 E HA 0.679 5.028 4.350 -0.003 0.000 0.279 97 E C -1.890 174.759 176.600 0.081 0.000 1.099 97 E CA -1.217 55.221 56.400 0.064 0.000 0.859 97 E CB 1.282 31.042 29.700 0.100 0.000 1.402 97 E HN -0.051 nan 8.360 nan 0.000 0.451 98 V N 0.276 120.286 119.914 0.160 0.000 2.760 98 V HA 0.622 4.740 4.120 -0.003 0.000 0.309 98 V C -1.072 175.230 176.094 0.347 0.000 1.077 98 V CA -0.812 61.605 62.300 0.195 0.000 0.910 98 V CB 1.904 33.797 31.823 0.116 0.000 1.008 98 V HN 0.606 nan 8.190 nan 0.000 0.424 99 R N 2.826 123.498 120.500 0.286 0.000 2.229 99 R HA 0.842 5.181 4.340 -0.003 0.000 0.332 99 R C -0.537 175.959 176.300 0.328 0.000 0.989 99 R CA 0.022 56.307 56.100 0.308 0.000 0.842 99 R CB 1.334 31.739 30.300 0.175 0.000 1.119 99 R HN 0.997 nan 8.270 nan 0.000 0.456 100 A N 3.620 126.714 122.820 0.458 0.000 2.520 100 A HA 0.535 4.853 4.320 -0.003 0.000 0.298 100 A C -1.143 176.662 177.584 0.368 0.000 1.051 100 A CA -0.918 51.317 52.037 0.330 0.000 0.690 100 A CB 1.315 20.448 19.000 0.222 0.000 1.281 100 A HN 0.610 nan 8.150 nan 0.000 0.402 101 K N 0.423 120.921 120.400 0.164 0.000 2.098 101 K HA 0.731 5.050 4.320 -0.003 0.000 0.261 101 K C -1.041 175.586 176.600 0.046 0.000 0.987 101 K CA -0.170 56.160 56.287 0.071 0.000 0.916 101 K CB 1.158 33.642 32.500 -0.025 0.000 1.039 101 K HN 0.670 nan 8.250 nan 0.000 0.455 102 F N -1.201 118.690 119.950 -0.098 0.000 2.654 102 F HA 0.559 5.084 4.527 -0.003 0.000 0.308 102 F C -1.229 174.445 175.800 -0.210 0.000 1.108 102 F CA -1.192 56.644 58.000 -0.274 0.000 0.957 102 F CB 1.516 40.270 39.000 -0.409 0.000 1.309 102 F HN 0.278 nan 8.300 nan 0.000 0.446 103 K N 2.537 122.871 120.400 -0.110 0.000 2.507 103 K HA 0.616 4.934 4.320 -0.003 0.000 0.251 103 K C -2.356 174.246 176.600 0.004 0.000 0.943 103 K CA -0.496 55.789 56.287 -0.004 0.000 0.794 103 K CB 1.475 33.989 32.500 0.023 0.000 1.188 103 K HN 0.626 nan 8.250 nan 0.000 0.428 104 F N 1.700 121.875 119.950 0.375 0.000 2.450 104 F HA 0.513 5.039 4.527 -0.003 0.000 0.332 104 F C 0.356 176.379 175.800 0.372 0.000 1.093 104 F CA -0.133 58.026 58.000 0.266 0.000 1.003 104 F CB 2.103 41.138 39.000 0.058 0.000 1.151 104 F HN 0.655 nan 8.300 nan 0.000 0.474 105 S N 2.295 118.342 115.700 0.579 0.000 2.615 105 S HA 0.809 5.277 4.470 -0.003 0.000 0.269 105 S C -1.318 173.540 174.600 0.430 0.000 1.161 105 S CA -0.931 57.581 58.200 0.520 0.000 0.817 105 S CB 1.471 64.873 63.200 0.335 0.000 1.131 105 S HN 0.414 nan 8.310 nan 0.000 0.467 106 I N 1.072 121.827 120.570 0.309 0.000 2.530 106 I HA 0.408 4.576 4.170 -0.003 0.000 0.297 106 I C -0.881 175.278 176.117 0.069 0.000 1.011 106 I CA -1.022 60.391 61.300 0.189 0.000 1.107 106 I CB 1.780 39.879 38.000 0.165 0.000 1.285 106 I HN 0.506 nan 8.210 nan 0.000 0.436 107 L N 5.672 126.908 121.223 0.021 0.000 2.255 107 L HA 0.280 4.618 4.340 -0.003 0.000 0.289 107 L C 0.011 176.858 176.870 -0.038 0.000 1.046 107 L CA -0.686 54.124 54.840 -0.051 0.000 0.816 107 L CB 0.531 42.548 42.059 -0.070 0.000 1.197 107 L HN 0.682 nan 8.230 nan 0.000 0.427 108 N N 2.739 121.416 118.700 -0.038 0.000 2.317 108 N HA 0.139 4.877 4.740 -0.003 0.000 0.245 108 N C 1.026 176.513 175.510 -0.039 0.000 1.294 108 N CA 0.155 53.185 53.050 -0.034 0.000 0.924 108 N CB 0.677 39.151 38.487 -0.023 0.000 1.186 108 N HN 0.523 nan 8.380 nan 0.000 0.495 109 A N 0.158 122.955 122.820 -0.038 0.000 1.903 109 A HA -0.258 4.061 4.320 -0.003 0.000 0.219 109 A C 1.628 179.193 177.584 -0.032 0.000 1.191 109 A CA 1.922 53.938 52.037 -0.035 0.000 0.638 109 A CB -0.856 18.123 19.000 -0.034 0.000 0.823 109 A HN 0.796 nan 8.150 nan 0.000 0.451 110 K N -0.281 120.100 120.400 -0.031 0.000 2.911 110 K HA 0.277 4.595 4.320 -0.003 0.000 0.239 110 K C 0.761 177.339 176.600 -0.038 0.000 1.090 110 K CA 0.524 56.793 56.287 -0.030 0.000 1.225 110 K CB -1.128 31.357 32.500 -0.025 0.000 1.087 110 K HN 0.639 nan 8.250 nan 0.000 0.464 111 G N 1.626 110.399 108.800 -0.044 0.000 2.361 111 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.294 111 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.294 111 G C -0.650 174.201 174.900 -0.080 0.000 1.004 111 G CA 0.694 45.758 45.100 -0.060 0.000 0.870 111 G HN 0.615 nan 8.290 nan 0.000 0.510 112 E N -0.532 119.623 120.200 -0.075 0.000 2.227 112 E HA 0.463 4.811 4.350 -0.003 0.000 0.268 112 E C -0.151 176.391 176.600 -0.097 0.000 0.907 112 E CA -0.892 55.458 56.400 -0.084 0.000 0.786 112 E CB 1.764 31.432 29.700 -0.052 0.000 1.191 112 E HN 0.340 nan 8.360 nan 0.000 0.411 113 E N 1.383 121.510 120.200 -0.121 0.000 2.338 113 E HA 0.176 4.524 4.350 -0.003 0.000 0.272 113 E C -0.871 175.710 176.600 -0.031 0.000 1.029 113 E CA 0.201 56.536 56.400 -0.109 0.000 0.872 113 E CB 1.158 30.770 29.700 -0.146 0.000 1.015 113 E HN 0.399 nan 8.360 nan 0.000 0.417 114 T N 2.263 116.825 114.554 0.014 0.000 2.762 114 T HA 0.205 4.553 4.350 -0.003 0.000 0.301 114 T C -1.264 173.470 174.700 0.058 0.000 1.299 114 T CA -0.632 61.485 62.100 0.028 0.000 1.005 114 T CB 0.757 69.639 68.868 0.024 0.000 1.377 114 T HN 0.477 nan 8.240 nan 0.000 0.504 115 K N -0.341 120.063 120.400 0.006 0.000 3.077 115 K HA -0.125 4.193 4.320 -0.003 0.000 0.264 115 K C 0.098 176.694 176.600 -0.007 0.000 1.008 115 K CA 0.899 57.141 56.287 -0.074 0.000 0.740 115 K CB -2.580 29.835 32.500 -0.141 0.000 1.273 115 K HN 0.969 nan 8.250 nan 0.000 0.477 116 A N 0.668 123.529 122.820 0.070 0.000 2.401 116 A HA 0.575 4.893 4.320 -0.003 0.000 0.259 116 A C 0.400 178.049 177.584 0.108 0.000 1.103 116 A CA -0.001 52.141 52.037 0.174 0.000 0.789 116 A CB 0.394 19.471 19.000 0.128 0.000 1.035 116 A HN 0.349 nan 8.150 nan 0.000 0.491 117 M N 2.433 122.177 119.600 0.241 0.000 2.263 117 M HA 0.313 4.791 4.480 -0.003 0.000 0.295 117 M C -0.776 175.645 176.300 0.201 0.000 1.028 117 M CA -0.115 55.181 55.300 -0.007 0.000 0.921 117 M CB 2.164 34.523 32.600 -0.402 0.000 1.601 117 M HN 0.903 nan 8.290 nan 0.000 0.440 118 E N 1.473 121.727 120.200 0.090 0.000 2.288 118 E HA 0.544 4.893 4.350 -0.003 0.000 0.268 118 E C -0.843 175.772 176.600 0.025 0.000 0.885 118 E CA -1.002 55.443 56.400 0.076 0.000 0.767 118 E CB 1.847 31.539 29.700 -0.013 0.000 1.220 118 E HN 0.544 nan 8.360 nan 0.000 0.427 119 S N 2.393 117.882 115.700 -0.353 0.000 2.485 119 S HA 0.041 4.509 4.470 -0.003 0.000 0.312 119 S C 0.820 175.312 174.600 -0.180 0.000 1.102 119 S CA -0.545 57.419 58.200 -0.394 0.000 1.066 119 S CB 0.803 63.307 63.200 -1.161 0.000 1.102 119 S HN 0.608 nan 8.310 nan 0.000 0.519 120 Q N 2.260 122.029 119.800 -0.050 0.000 2.118 120 Q HA -0.212 4.126 4.340 -0.003 0.000 0.211 120 Q C 1.214 177.191 176.000 -0.040 0.000 0.998 120 Q CA 1.594 57.373 55.803 -0.039 0.000 0.872 120 Q CB -0.295 28.432 28.738 -0.017 0.000 0.925 120 Q HN 0.904 nan 8.270 nan 0.000 0.414 121 R N -0.065 120.418 120.500 -0.028 0.000 2.607 121 R HA 0.641 4.980 4.340 -0.003 0.000 0.261 121 R C -0.863 175.428 176.300 -0.016 0.000 1.051 121 R CA -0.262 55.800 56.100 -0.064 0.000 1.110 121 R CB 0.814 31.018 30.300 -0.159 0.000 1.158 121 R HN -0.065 nan 8.270 nan 0.000 0.543 122 A N 1.702 124.508 122.820 -0.024 0.000 2.309 122 A HA 0.333 4.651 4.320 -0.003 0.000 0.290 122 A C -1.102 176.496 177.584 0.023 0.000 1.206 122 A CA -0.562 51.531 52.037 0.094 0.000 0.850 122 A CB -0.052 19.004 19.000 0.093 0.000 1.118 122 A HN 0.638 nan 8.150 nan 0.000 0.523 123 Y N 0.825 121.165 120.300 0.067 0.000 2.354 123 Y HA 0.384 4.933 4.550 -0.003 0.000 0.322 123 Y C 1.143 177.120 175.900 0.129 0.000 1.253 123 Y CA -0.213 57.792 58.100 -0.158 0.000 1.272 123 Y CB 1.003 38.987 38.460 -0.793 0.000 1.255 123 Y HN 0.704 nan 8.280 nan 0.000 0.500 124 R N 3.052 123.673 120.500 0.202 0.000 2.220 124 R HA 0.257 4.595 4.340 -0.003 0.000 0.340 124 R C -1.854 174.742 176.300 0.494 0.000 1.076 124 R CA -0.123 56.175 56.100 0.329 0.000 0.920 124 R CB -0.275 30.147 30.300 0.204 0.000 1.062 124 R HN 0.510 nan 8.270 nan 0.000 0.469 125 F N 4.503 124.713 119.950 0.434 0.000 2.420 125 F HA 0.295 4.820 4.527 -0.003 0.000 0.342 125 F C 0.249 176.110 175.800 0.101 0.000 1.113 125 F CA -0.572 57.617 58.000 0.315 0.000 1.059 125 F CB 1.851 41.046 39.000 0.325 0.000 1.128 125 F HN 0.208 nan 8.300 nan 0.000 0.475 126 V N 0.500 120.515 119.914 0.168 0.000 2.769 126 V HA 0.456 4.574 4.120 -0.003 0.000 0.312 126 V C -0.353 175.728 176.094 -0.021 0.000 1.061 126 V CA -1.298 61.031 62.300 0.048 0.000 0.931 126 V CB 1.603 33.434 31.823 0.014 0.000 1.010 126 V HN 0.718 nan 8.190 nan 0.000 0.433 127 Q N 1.870 121.630 119.800 -0.066 0.000 2.520 127 Q HA 0.278 4.616 4.340 -0.003 0.000 0.320 127 Q C 1.283 177.224 176.000 -0.098 0.000 1.104 127 Q CA 1.560 57.297 55.803 -0.109 0.000 1.062 127 Q CB 0.024 28.697 28.738 -0.107 0.000 1.005 127 Q HN 1.637 nan 8.270 nan 0.000 0.390 128 G N 2.806 111.541 108.800 -0.109 0.000 2.163 128 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.213 128 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.213 128 G C -0.083 174.750 174.900 -0.112 0.000 0.991 128 G CA 0.158 45.197 45.100 -0.103 0.000 0.653 128 G HN 0.498 nan 8.290 nan 0.000 0.518 129 K N 0.698 121.032 120.400 -0.109 0.000 2.328 129 K HA 0.597 4.915 4.320 -0.003 0.000 0.246 129 K C -0.969 175.545 176.600 -0.143 0.000 0.955 129 K CA -0.354 55.816 56.287 -0.194 0.000 0.817 129 K CB 1.445 33.768 32.500 -0.294 0.000 1.208 129 K HN 0.179 nan 8.250 nan 0.000 0.432 130 D N 0.578 120.807 120.400 -0.285 0.000 2.450 130 D HA 0.478 5.116 4.640 -0.003 0.000 0.238 130 D C -1.220 174.826 176.300 -0.423 0.000 1.020 130 D CA -0.444 53.487 54.000 -0.115 0.000 1.010 130 D CB 0.630 41.440 40.800 0.017 0.000 1.342 130 D HN 0.502 nan 8.370 nan 0.000 0.530 131 W N -0.950 120.374 121.300 0.040 0.000 3.127 131 W HA 0.658 5.316 4.660 -0.003 0.000 0.330 131 W C 0.161 176.602 176.519 -0.130 0.000 1.187 131 W CA -0.708 56.541 57.345 -0.160 0.000 1.198 131 W CB 2.884 32.037 29.460 -0.511 0.000 1.408 131 W HN 0.809 nan 8.180 nan 0.000 0.529 132 G N 0.369 109.285 108.800 0.193 0.000 2.348 132 G HA2 0.507 4.465 3.960 -0.003 0.000 0.296 132 G HA3 0.507 4.465 3.960 -0.003 0.000 0.296 132 G C -2.396 172.216 174.900 -0.480 0.000 1.258 132 G CA -0.983 43.954 45.100 -0.272 0.000 0.868 132 G HN 0.158 nan 8.290 nan 0.000 0.488 133 F N 1.021 120.884 119.950 -0.146 0.000 2.427 133 F HA 0.581 5.107 4.527 -0.003 0.000 0.348 133 F C 1.255 176.950 175.800 -0.174 0.000 1.125 133 F CA -0.890 57.096 58.000 -0.024 0.000 0.989 133 F CB 2.353 41.467 39.000 0.190 0.000 1.165 133 F HN 0.525 nan 8.300 nan 0.000 0.442 134 K N 1.894 122.383 120.400 0.149 0.000 2.148 134 K HA -0.006 4.313 4.320 -0.003 0.000 0.204 134 K C 0.119 176.771 176.600 0.087 0.000 1.050 134 K CA 1.251 57.638 56.287 0.167 0.000 0.942 134 K CB 0.214 32.843 32.500 0.215 0.000 0.724 134 K HN 0.517 nan 8.250 nan 0.000 0.446 135 K N 0.269 120.667 120.400 -0.003 0.000 2.961 135 K HA 0.081 4.399 4.320 -0.003 0.000 0.187 135 K C -0.150 176.474 176.600 0.039 0.000 1.110 135 K CA -0.364 55.761 56.287 -0.269 0.000 0.968 135 K CB 0.421 32.368 32.500 -0.922 0.000 1.287 135 K HN -0.009 nan 8.250 nan 0.000 0.578 136 F N 1.514 121.513 119.950 0.081 0.000 2.113 136 F HA 0.122 4.647 4.527 -0.003 0.000 0.297 136 F C 0.506 176.382 175.800 0.128 0.000 1.103 136 F CA 0.831 58.882 58.000 0.085 0.000 1.248 136 F CB 0.377 39.422 39.000 0.075 0.000 0.999 136 F HN 0.206 nan 8.300 nan 0.000 0.475 137 I N -0.554 120.126 120.570 0.184 0.000 2.841 137 I HA 0.265 4.433 4.170 -0.003 0.000 0.298 137 I C -0.769 175.479 176.117 0.219 0.000 1.304 137 I CA -0.956 60.389 61.300 0.076 0.000 1.019 137 I CB 1.600 39.560 38.000 -0.067 0.000 1.282 137 I HN -0.279 nan 8.210 nan 0.000 0.432 138 R N 4.847 125.360 120.500 0.023 0.000 2.401 138 R HA 0.280 4.618 4.340 -0.003 0.000 0.299 138 R C 0.892 177.181 176.300 -0.018 0.000 1.064 138 R CA -0.061 55.891 56.100 -0.246 0.000 1.000 138 R CB 0.853 30.990 30.300 -0.271 0.000 0.973 138 R HN 0.648 nan 8.270 nan 0.000 0.438 139 R N 1.632 122.110 120.500 -0.035 0.000 2.083 139 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 139 R C 1.641 177.965 176.300 0.039 0.000 1.137 139 R CA 2.069 58.202 56.100 0.056 0.000 0.951 139 R CB -0.185 30.143 30.300 0.047 0.000 0.851 139 R HN 0.772 nan 8.270 nan 0.000 0.434 140 D N 0.365 120.764 120.400 -0.002 0.000 2.149 140 D HA -0.256 4.382 4.640 -0.003 0.000 0.194 140 D C 1.790 178.117 176.300 0.046 0.000 1.001 140 D CA 1.350 55.355 54.000 0.008 0.000 0.849 140 D CB -0.582 40.213 40.800 -0.009 0.000 0.939 140 D HN 0.221 nan 8.370 nan 0.000 0.449 141 F N 1.018 120.930 119.950 -0.064 0.000 2.098 141 F HA -0.023 4.503 4.527 -0.002 0.000 0.294 141 F C 2.330 178.113 175.800 -0.028 0.000 1.107 141 F CA 0.525 58.495 58.000 -0.051 0.000 1.234 141 F CB -0.506 38.452 39.000 -0.069 0.000 1.002 141 F HN -0.069 nan 8.300 nan 0.000 0.472 142 L N 0.733 121.945 121.223 -0.017 0.000 1.990 142 L HA -0.223 4.115 4.340 -0.003 0.000 0.213 142 L C 2.167 178.981 176.870 -0.094 0.000 1.072 142 L CA 1.934 56.728 54.840 -0.076 0.000 0.755 142 L CB -1.111 40.990 42.059 0.070 0.000 0.889 142 L HN 0.255 nan 8.230 nan 0.000 0.432 143 L N -0.663 120.554 121.223 -0.009 0.000 2.191 143 L HA -0.159 4.179 4.340 -0.003 0.000 0.212 143 L C 0.751 177.589 176.870 -0.052 0.000 1.103 143 L CA 0.654 55.501 54.840 0.011 0.000 0.769 143 L CB -0.730 41.343 42.059 0.023 0.000 0.908 143 L HN 0.330 nan 8.230 nan 0.000 0.438 144 D N 1.169 121.496 120.400 -0.122 0.000 2.367 144 D HA -0.049 4.589 4.640 -0.003 0.000 0.255 144 D C 0.973 177.178 176.300 -0.157 0.000 1.300 144 D CA 0.184 54.105 54.000 -0.131 0.000 0.959 144 D CB 0.746 41.452 40.800 -0.157 0.000 1.064 144 D HN 0.253 nan 8.370 nan 0.000 0.509 145 E N 2.194 122.339 120.200 -0.091 0.000 2.333 145 E HA -0.224 4.125 4.350 -0.003 0.000 0.200 145 E C 1.626 178.168 176.600 -0.097 0.000 1.010 145 E CA 0.696 57.047 56.400 -0.081 0.000 0.841 145 E CB 0.170 29.849 29.700 -0.035 0.000 0.757 145 E HN 0.570 nan 8.360 nan 0.000 0.508 146 A N 1.427 124.185 122.820 -0.102 0.000 2.067 146 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 146 A C 1.591 179.102 177.584 -0.121 0.000 1.158 146 A CA 0.789 52.773 52.037 -0.088 0.000 0.661 146 A CB -0.118 18.842 19.000 -0.067 0.000 0.801 146 A HN 0.141 nan 8.150 nan 0.000 0.452 147 N N -0.180 118.389 118.700 -0.220 0.000 2.521 147 N HA 0.050 4.788 4.740 -0.003 0.000 0.188 147 N C 1.175 176.573 175.510 -0.187 0.000 1.146 147 N CA 0.973 53.844 53.050 -0.298 0.000 0.893 147 N CB -0.012 37.982 38.487 -0.821 0.000 0.975 147 N HN 0.621 nan 8.380 nan 0.000 0.451 148 G N 0.764 109.485 108.800 -0.132 0.000 2.179 148 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 148 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 148 G C 0.602 175.455 174.900 -0.079 0.000 1.010 148 G CA 0.340 45.390 45.100 -0.083 0.000 0.736 148 G HN 0.415 nan 8.290 nan 0.000 0.513 149 L N -1.257 119.899 121.223 -0.111 0.000 2.693 149 L HA 0.464 4.802 4.340 -0.003 0.000 0.235 149 L C 1.254 178.070 176.870 -0.089 0.000 1.127 149 L CA 0.098 54.885 54.840 -0.089 0.000 0.914 149 L CB 0.444 42.447 42.059 -0.094 0.000 1.193 149 L HN 0.190 nan 8.230 nan 0.000 0.502 150 L N 2.468 123.645 121.223 -0.077 0.000 2.783 150 L HA 0.313 4.651 4.340 -0.003 0.000 0.265 150 L C -2.275 174.580 176.870 -0.026 0.000 1.398 150 L CA -1.345 53.466 54.840 -0.048 0.000 0.802 150 L CB 1.050 43.104 42.059 -0.009 0.000 1.126 150 L HN -0.117 nan 8.230 nan 0.000 0.529 151 P HA 0.009 nan 4.420 nan 0.000 0.263 151 P C -0.348 176.944 177.300 -0.013 0.000 1.195 151 P CA 0.424 63.510 63.100 -0.024 0.000 0.762 151 P CB 0.744 32.427 31.700 -0.029 0.000 0.799 152 D N 1.696 122.092 120.400 -0.006 0.000 2.811 152 D HA -0.214 4.424 4.640 -0.003 0.000 0.231 152 D C 0.520 176.826 176.300 0.010 0.000 1.157 152 D CA 1.905 55.904 54.000 -0.003 0.000 0.716 152 D CB -1.761 39.032 40.800 -0.012 0.000 1.077 152 D HN 0.639 nan 8.370 nan 0.000 0.428 153 D N -1.270 119.149 120.400 0.032 0.000 2.945 153 D HA -0.228 4.410 4.640 -0.003 0.000 0.225 153 D C -0.709 175.640 176.300 0.082 0.000 1.158 153 D CA 1.253 55.301 54.000 0.080 0.000 0.805 153 D CB -0.608 40.259 40.800 0.111 0.000 1.098 153 D HN 0.501 nan 8.370 nan 0.000 0.426 154 K N 0.127 120.541 120.400 0.023 0.000 2.235 154 K HA 0.546 4.864 4.320 -0.003 0.000 0.266 154 K C -0.378 176.178 176.600 -0.074 0.000 0.980 154 K CA -1.087 55.194 56.287 -0.009 0.000 0.849 154 K CB 1.969 34.453 32.500 -0.026 0.000 1.098 154 K HN 0.095 nan 8.250 nan 0.000 0.445 155 L N 2.102 123.231 121.223 -0.157 0.000 2.272 155 L HA 0.369 4.708 4.340 -0.003 0.000 0.289 155 L C -0.940 175.780 176.870 -0.250 0.000 1.032 155 L CA 0.389 55.046 54.840 -0.305 0.000 0.810 155 L CB 1.618 43.247 42.059 -0.716 0.000 1.205 155 L HN 0.523 nan 8.230 nan 0.000 0.422 156 T N 6.721 121.184 114.554 -0.152 0.000 2.791 156 T HA 0.550 4.898 4.350 -0.003 0.000 0.288 156 T C -0.255 174.450 174.700 0.008 0.000 0.999 156 T CA -0.285 61.771 62.100 -0.072 0.000 0.952 156 T CB 0.525 69.383 68.868 -0.017 0.000 0.938 156 T HN 0.450 nan 8.240 nan 0.000 0.444 157 L N 3.004 124.258 121.223 0.051 0.000 2.334 157 L HA 0.673 5.012 4.340 -0.003 0.000 0.275 157 L C -0.780 176.291 176.870 0.335 0.000 1.036 157 L CA -1.000 53.945 54.840 0.175 0.000 0.807 157 L CB 1.237 43.375 42.059 0.132 0.000 1.231 157 L HN 0.489 nan 8.230 nan 0.000 0.438 158 F N 1.655 121.704 119.950 0.165 0.000 2.507 158 F HA 0.484 5.009 4.527 -0.002 0.000 0.325 158 F C -0.485 175.451 175.800 0.226 0.000 1.116 158 F CA -0.864 57.225 58.000 0.148 0.000 0.930 158 F CB 1.630 40.693 39.000 0.104 0.000 1.146 158 F HN 0.357 nan 8.300 nan 0.000 0.447 159 C N 5.951 125.239 119.300 -0.021 0.000 2.381 159 C HA 0.553 5.011 4.460 -0.003 0.000 0.328 159 C C -0.921 173.896 174.990 -0.288 0.000 1.190 159 C CA -0.383 58.593 59.018 -0.070 0.000 1.369 159 C CB 0.051 27.822 27.740 0.052 0.000 2.029 159 C HN 0.888 nan 8.230 nan 0.000 0.448 160 E N 4.088 124.130 120.200 -0.264 0.000 2.113 160 E HA 0.501 4.849 4.350 -0.003 0.000 0.273 160 E C -0.951 175.382 176.600 -0.444 0.000 0.924 160 E CA -0.361 55.845 56.400 -0.324 0.000 0.764 160 E CB 1.855 31.480 29.700 -0.125 0.000 1.104 160 E HN 0.556 nan 8.360 nan 0.000 0.406 161 V N 2.799 122.232 119.914 -0.802 0.000 2.384 161 V HA 0.250 4.369 4.120 -0.003 0.000 0.287 161 V C -0.296 175.407 176.094 -0.651 0.000 1.020 161 V CA -0.668 61.113 62.300 -0.864 0.000 0.850 161 V CB 1.732 32.674 31.823 -1.468 0.000 0.987 161 V HN 0.587 nan 8.190 nan 0.000 0.436 162 S N 3.938 119.456 115.700 -0.303 0.000 2.448 162 S HA 0.456 4.924 4.470 -0.003 0.000 0.320 162 S C -0.218 174.366 174.600 -0.026 0.000 1.071 162 S CA -0.497 57.624 58.200 -0.132 0.000 1.113 162 S CB 1.443 64.601 63.200 -0.071 0.000 0.972 162 S HN 0.455 nan 8.310 nan 0.000 0.465 163 V N 4.794 124.736 119.914 0.046 0.000 2.408 163 V HA 0.107 4.225 4.120 -0.003 0.000 0.267 163 V C 1.113 177.273 176.094 0.110 0.000 1.047 163 V CA -0.113 62.269 62.300 0.137 0.000 0.937 163 V CB 0.919 32.872 31.823 0.216 0.000 0.999 163 V HN 0.812 nan 8.190 nan 0.000 0.472 164 V N 3.588 123.572 119.914 0.117 0.000 2.649 164 V HA 0.068 4.186 4.120 -0.003 0.000 0.248 164 V C 0.570 176.716 176.094 0.088 0.000 1.054 164 V CA 1.016 63.370 62.300 0.089 0.000 1.073 164 V CB -0.021 31.852 31.823 0.084 0.000 0.699 164 V HN 0.894 nan 8.190 nan 0.000 0.463 165 Q N -0.316 119.550 119.800 0.111 0.000 2.364 165 Q HA 0.328 4.667 4.340 -0.003 0.000 0.257 165 Q C -1.673 174.387 176.000 0.100 0.000 0.956 165 Q CA -0.358 55.500 55.803 0.091 0.000 0.924 165 Q CB 1.889 30.673 28.738 0.077 0.000 1.413 165 Q HN 0.460 nan 8.270 nan 0.000 0.418 166 D N 0.000 120.446 120.400 0.076 0.000 6.856 166 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 166 D CA 0.000 54.035 54.000 0.058 0.000 0.868 166 D CB 0.000 40.827 40.800 0.045 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683