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 1y7g_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA 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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 6.042 127.282 121.223 0.028 0.000 2.418 2 L HA 0.436 4.781 4.340 0.008 0.000 0.274 2 L C 1.021 177.904 176.870 0.023 0.000 1.135 2 L CA 0.463 55.327 54.840 0.040 0.000 0.870 2 L CB 1.302 43.405 42.059 0.073 0.000 1.154 2 L HN 0.905 nan 8.230 nan 0.000 0.462 3 S N 3.534 119.243 115.700 0.015 0.000 2.645 3 S HA 0.345 4.819 4.470 0.008 0.000 0.266 3 S C -1.856 172.747 174.600 0.004 0.000 1.258 3 S CA -1.184 57.020 58.200 0.007 0.000 0.990 3 S CB 1.211 64.412 63.200 0.002 0.000 0.967 3 S HN 0.379 nan 8.310 nan 0.000 0.556 4 P HA 0.041 nan 4.420 nan 0.000 0.217 4 P C 1.522 178.817 177.300 -0.008 0.000 1.150 4 P CA 1.685 64.782 63.100 -0.004 0.000 0.832 4 P CB -0.240 31.457 31.700 -0.004 0.000 0.787 5 A N 0.008 122.824 122.820 -0.007 0.000 1.877 5 A HA -0.226 4.099 4.320 0.008 0.000 0.216 5 A C 2.050 179.627 177.584 -0.012 0.000 1.186 5 A CA 2.022 54.053 52.037 -0.010 0.000 0.620 5 A CB -1.480 17.515 19.000 -0.009 0.000 0.822 5 A HN 0.077 nan 8.150 nan 0.000 0.443 6 D N 0.024 120.420 120.400 -0.007 0.000 2.106 6 D HA -0.161 4.484 4.640 0.008 0.000 0.191 6 D C 1.937 178.221 176.300 -0.027 0.000 0.997 6 D CA 1.611 55.608 54.000 -0.005 0.000 0.834 6 D CB -0.322 40.488 40.800 0.016 0.000 0.956 6 D HN 0.506 nan 8.370 nan 0.000 0.448 7 K N 0.070 120.455 120.400 -0.025 0.000 2.103 7 K HA -0.096 4.228 4.320 0.008 0.000 0.207 7 K C 2.203 178.766 176.600 -0.062 0.000 1.048 7 K CA 1.179 57.437 56.287 -0.049 0.000 0.930 7 K CB -0.302 32.183 32.500 -0.025 0.000 0.716 7 K HN 0.097 nan 8.250 nan 0.000 0.444 8 T N 1.514 116.046 114.554 -0.037 0.000 2.701 8 T HA -0.093 4.261 4.350 0.008 0.000 0.263 8 T C 1.617 176.301 174.700 -0.028 0.000 1.040 8 T CA 1.323 63.406 62.100 -0.028 0.000 1.147 8 T CB -0.267 68.591 68.868 -0.017 0.000 0.865 8 T HN 0.191 nan 8.240 nan 0.000 0.426 9 N N 0.973 119.656 118.700 -0.028 0.000 2.061 9 N HA -0.090 4.655 4.740 0.008 0.000 0.193 9 N C 1.953 177.449 175.510 -0.023 0.000 1.030 9 N CA 0.860 53.898 53.050 -0.020 0.000 0.856 9 N CB -0.935 37.540 38.487 -0.020 0.000 1.023 9 N HN 0.175 nan 8.380 nan 0.000 0.424 10 V N 1.425 121.290 119.914 -0.080 0.000 2.261 10 V HA -0.212 3.912 4.120 0.008 0.000 0.246 10 V C 2.121 178.160 176.094 -0.092 0.000 1.047 10 V CA 1.587 63.786 62.300 -0.168 0.000 1.015 10 V CB -0.373 31.175 31.823 -0.457 0.000 0.642 10 V HN 0.334 nan 8.190 nan 0.000 0.446 11 K N 0.048 120.396 120.400 -0.086 0.000 2.147 11 K HA -0.128 4.197 4.320 0.008 0.000 0.205 11 K C 2.238 178.867 176.600 0.048 0.000 1.049 11 K CA 1.371 57.650 56.287 -0.013 0.000 0.936 11 K CB -0.394 32.088 32.500 -0.029 0.000 0.722 11 K HN 0.498 nan 8.250 nan 0.000 0.446 12 A N 1.744 124.582 122.820 0.031 0.000 1.835 12 A HA -0.137 4.187 4.320 0.008 0.000 0.215 12 A C 2.441 180.067 177.584 0.069 0.000 1.199 12 A CA 1.920 53.981 52.037 0.040 0.000 0.615 12 A CB -1.081 17.934 19.000 0.025 0.000 0.838 12 A HN 0.306 nan 8.150 nan 0.000 0.444 13 A N -1.720 121.156 122.820 0.092 0.000 1.903 13 A HA -0.261 4.064 4.320 0.008 0.000 0.219 13 A C 2.184 179.865 177.584 0.162 0.000 1.191 13 A CA 1.666 53.785 52.037 0.137 0.000 0.638 13 A CB -1.053 18.053 19.000 0.177 0.000 0.823 13 A HN 0.841 nan 8.150 nan 0.000 0.451 14 W N 0.496 121.796 121.300 0.001 0.000 2.425 14 W HA -0.083 4.583 4.660 0.009 0.000 0.277 14 W C 2.151 178.674 176.519 0.006 0.000 1.231 14 W CA 1.181 58.530 57.345 0.007 0.000 1.248 14 W CB -0.343 29.093 29.460 -0.040 0.000 1.117 14 W HN 0.423 nan 8.180 nan 0.000 0.568 15 G N 0.897 109.754 108.800 0.096 0.000 2.442 15 G HA2 -0.279 3.686 3.960 0.008 0.000 0.219 15 G HA3 -0.279 3.686 3.960 0.008 0.000 0.219 15 G C 1.607 176.478 174.900 -0.048 0.000 1.141 15 G CA 0.734 45.848 45.100 0.023 0.000 0.763 15 G HN 0.044 nan 8.290 nan 0.000 0.554 16 K N 0.290 120.667 120.400 -0.038 0.000 2.155 16 K HA 0.061 4.386 4.320 0.008 0.000 0.203 16 K C 2.636 179.183 176.600 -0.087 0.000 1.052 16 K CA 0.437 56.705 56.287 -0.032 0.000 0.948 16 K CB -0.627 31.884 32.500 0.018 0.000 0.728 16 K HN 0.280 nan 8.250 nan 0.000 0.448 17 V N 0.803 120.577 119.914 -0.234 0.000 2.287 17 V HA -0.238 3.887 4.120 0.008 0.000 0.248 17 V C 1.885 177.748 176.094 -0.384 0.000 1.053 17 V CA 1.921 63.974 62.300 -0.412 0.000 1.027 17 V CB -1.260 29.985 31.823 -0.963 0.000 0.646 17 V HN 0.594 nan 8.190 nan 0.000 0.447 18 G N 0.169 108.748 108.800 -0.368 0.000 2.672 18 G HA2 -0.377 3.588 3.960 0.008 0.000 0.324 18 G HA3 -0.377 3.588 3.960 0.008 0.000 0.324 18 G C 1.111 175.805 174.900 -0.343 0.000 1.286 18 G CA 0.877 45.812 45.100 -0.276 0.000 1.004 18 G HN 1.287 nan 8.290 nan 0.000 0.548 19 A N -0.659 121.927 122.820 -0.390 0.000 2.259 19 A HA 0.133 4.458 4.320 0.008 0.000 0.212 19 A C 1.665 178.886 177.584 -0.605 0.000 1.178 19 A CA 1.994 53.761 52.037 -0.450 0.000 0.734 19 A CB -0.529 18.212 19.000 -0.432 0.000 0.774 19 A HN 0.718 nan 8.150 nan 0.000 0.481 20 H N -1.484 117.310 119.070 -0.461 0.000 2.586 20 H HA 0.302 4.863 4.556 0.008 0.000 0.273 20 H C 2.255 177.050 175.328 -0.887 0.000 0.997 20 H CA 0.597 56.219 56.048 -0.709 0.000 1.177 20 H CB -0.104 29.024 29.762 -1.057 0.000 1.471 20 H HN 0.530 nan 8.280 nan 0.000 0.538 21 A N 1.329 123.803 122.820 -0.577 0.000 1.927 21 A HA -0.180 4.144 4.320 0.008 0.000 0.220 21 A C 2.743 180.244 177.584 -0.138 0.000 1.185 21 A CA 1.826 53.630 52.037 -0.390 0.000 0.639 21 A CB -1.192 17.688 19.000 -0.200 0.000 0.820 21 A HN 0.456 nan 8.150 nan 0.000 0.451 22 G N -0.372 108.361 108.800 -0.112 0.000 2.446 22 G HA2 -0.250 3.715 3.960 0.008 0.000 0.217 22 G HA3 -0.250 3.715 3.960 0.008 0.000 0.217 22 G C 1.399 176.297 174.900 -0.003 0.000 1.168 22 G CA 1.039 46.120 45.100 -0.030 0.000 0.771 22 G HN 0.709 nan 8.290 nan 0.000 0.551 23 E N -0.351 119.827 120.200 -0.037 0.000 2.110 23 E HA -0.132 4.222 4.350 0.008 0.000 0.193 23 E C 2.267 178.978 176.600 0.185 0.000 0.988 23 E CA 0.977 57.408 56.400 0.052 0.000 0.804 23 E CB -0.219 29.515 29.700 0.057 0.000 0.745 23 E HN 0.527 nan 8.360 nan 0.000 0.458 24 Y N 0.647 120.897 120.300 -0.084 0.000 2.263 24 Y HA 0.038 4.593 4.550 0.008 0.000 0.292 24 Y C 2.549 178.452 175.900 0.005 0.000 1.130 24 Y CA 0.709 58.757 58.100 -0.086 0.000 1.179 24 Y CB -1.256 37.117 38.460 -0.145 0.000 0.998 24 Y HN 0.049 nan 8.280 nan 0.000 0.532 25 G N 0.162 109.071 108.800 0.182 0.000 2.453 25 G HA2 -0.233 3.732 3.960 0.008 0.000 0.215 25 G HA3 -0.233 3.732 3.960 0.008 0.000 0.215 25 G C 2.022 176.974 174.900 0.086 0.000 1.201 25 G CA 1.591 46.769 45.100 0.129 0.000 0.784 25 G HN 0.426 nan 8.290 nan 0.000 0.545 26 A N 0.670 123.542 122.820 0.087 0.000 1.903 26 A HA -0.176 4.149 4.320 0.008 0.000 0.219 26 A C 2.199 179.829 177.584 0.078 0.000 1.191 26 A CA 2.308 54.396 52.037 0.084 0.000 0.638 26 A CB -0.616 18.430 19.000 0.076 0.000 0.823 26 A HN 0.524 nan 8.150 nan 0.000 0.451 27 E N -0.491 119.764 120.200 0.092 0.000 2.106 27 E HA -0.088 4.267 4.350 0.008 0.000 0.192 27 E C 2.138 178.756 176.600 0.030 0.000 0.984 27 E CA 0.910 57.358 56.400 0.080 0.000 0.806 27 E CB -0.240 29.517 29.700 0.095 0.000 0.750 27 E HN 0.567 nan 8.360 nan 0.000 0.458 28 A N 0.850 123.683 122.820 0.021 0.000 1.930 28 A HA -0.124 4.200 4.320 0.008 0.000 0.217 28 A C 2.145 179.666 177.584 -0.104 0.000 1.175 28 A CA 0.911 52.937 52.037 -0.018 0.000 0.627 28 A CB -0.508 18.505 19.000 0.021 0.000 0.815 28 A HN 0.275 nan 8.150 nan 0.000 0.443 29 L N -0.950 120.187 121.223 -0.142 0.000 2.027 29 L HA -0.181 4.164 4.340 0.008 0.000 0.206 29 L C 2.681 179.241 176.870 -0.517 0.000 1.074 29 L CA 1.764 56.346 54.840 -0.430 0.000 0.745 29 L CB -0.506 41.397 42.059 -0.261 0.000 0.898 29 L HN 0.550 nan 8.230 nan 0.000 0.433 30 E N 0.503 120.635 120.200 -0.114 0.000 2.085 30 E HA -0.260 4.095 4.350 0.008 0.000 0.194 30 E C 2.312 178.921 176.600 0.015 0.000 0.994 30 E CA 1.357 57.798 56.400 0.068 0.000 0.801 30 E CB 0.101 29.893 29.700 0.153 0.000 0.743 30 E HN 0.408 nan 8.360 nan 0.000 0.453 31 R N -0.175 120.306 120.500 -0.032 0.000 2.115 31 R HA -0.055 4.290 4.340 0.008 0.000 0.230 31 R C 2.468 178.763 176.300 -0.007 0.000 1.111 31 R CA 1.258 57.346 56.100 -0.021 0.000 0.976 31 R CB -0.264 30.020 30.300 -0.026 0.000 0.870 31 R HN 0.316 nan 8.270 nan 0.000 0.445 32 M N 0.151 119.706 119.600 -0.074 0.000 2.156 32 M HA -0.103 4.381 4.480 0.008 0.000 0.264 32 M C 1.207 177.554 176.300 0.078 0.000 1.067 32 M CA 1.674 56.994 55.300 0.033 0.000 1.131 32 M CB 0.060 32.573 32.600 -0.145 0.000 1.368 32 M HN 0.012 nan 8.290 nan 0.000 0.416 33 F N 0.742 120.741 119.950 0.083 0.000 2.171 33 F HA -0.172 4.359 4.527 0.007 0.000 0.300 33 F C 2.092 177.914 175.800 0.037 0.000 1.090 33 F CA 1.216 59.248 58.000 0.053 0.000 1.293 33 F CB -1.059 37.946 39.000 0.008 0.000 1.013 33 F HN 0.150 nan 8.300 nan 0.000 0.486 34 L N -1.452 119.870 121.223 0.165 0.000 2.095 34 L HA -0.111 4.234 4.340 0.008 0.000 0.204 34 L C 2.327 179.159 176.870 -0.064 0.000 1.080 34 L CA 1.050 55.921 54.840 0.052 0.000 0.759 34 L CB -0.618 41.460 42.059 0.032 0.000 0.914 34 L HN 0.011 nan 8.230 nan 0.000 0.439 35 S N -0.685 114.899 115.700 -0.192 0.000 2.406 35 S HA 0.066 4.540 4.470 0.008 0.000 0.224 35 S C 0.350 174.485 174.600 -0.775 0.000 1.030 35 S CA 0.676 58.525 58.200 -0.586 0.000 0.958 35 S CB 0.060 62.703 63.200 -0.929 0.000 0.811 35 S HN 0.204 nan 8.310 nan 0.000 0.489 36 F N 1.433 121.433 119.950 0.083 0.000 2.550 36 F HA 0.382 4.914 4.527 0.008 0.000 0.348 36 F C -2.143 173.734 175.800 0.129 0.000 1.219 36 F CA -2.261 55.793 58.000 0.090 0.000 1.203 36 F CB 1.131 40.178 39.000 0.079 0.000 1.436 36 F HN -0.053 nan 8.300 nan 0.000 0.541 37 P HA -0.171 nan 4.420 nan 0.000 0.223 37 P C 1.627 179.043 177.300 0.194 0.000 1.144 37 P CA 1.496 64.707 63.100 0.184 0.000 0.783 37 P CB -0.194 31.570 31.700 0.106 0.000 0.771 38 T N -3.034 111.642 114.554 0.203 0.000 3.007 38 T HA -0.112 4.243 4.350 0.008 0.000 0.270 38 T C 1.668 176.511 174.700 0.238 0.000 1.107 38 T CA 1.787 63.992 62.100 0.175 0.000 1.118 38 T CB -1.665 67.294 68.868 0.153 0.000 0.889 38 T HN 0.257 nan 8.240 nan 0.000 0.506 39 T N -0.188 114.564 114.554 0.331 0.000 3.035 39 T HA 0.090 4.445 4.350 0.008 0.000 0.268 39 T C 1.741 176.783 174.700 0.572 0.000 1.109 39 T CA 0.434 62.808 62.100 0.457 0.000 1.119 39 T CB -0.414 68.687 68.868 0.389 0.000 0.900 39 T HN 0.474 nan 8.240 nan 0.000 0.503 40 K N 1.432 122.068 120.400 0.394 0.000 2.365 40 K HA -0.037 4.288 4.320 0.008 0.000 0.199 40 K C 2.601 179.308 176.600 0.177 0.000 1.045 40 K CA 1.416 57.848 56.287 0.241 0.000 0.962 40 K CB -0.471 32.056 32.500 0.044 0.000 0.759 40 K HN 0.664 nan 8.250 nan 0.000 0.469 41 T N -1.421 113.184 114.554 0.084 0.000 2.897 41 T HA -0.189 4.166 4.350 0.008 0.000 0.271 41 T C 1.475 176.013 174.700 -0.270 0.000 1.084 41 T CA 1.034 63.052 62.100 -0.137 0.000 1.123 41 T CB -0.340 68.376 68.868 -0.253 0.000 0.865 41 T HN 0.220 nan 8.240 nan 0.000 0.496 42 Y N -0.090 120.229 120.300 0.031 0.000 2.482 42 Y HA 0.424 4.979 4.550 0.008 0.000 0.270 42 Y C 0.467 176.056 175.900 -0.519 0.000 1.152 42 Y CA -0.808 57.141 58.100 -0.252 0.000 1.292 42 Y CB 0.183 38.398 38.460 -0.408 0.000 1.070 42 Y HN 0.255 nan 8.280 nan 0.000 0.528 43 F N -0.175 119.757 119.950 -0.031 0.000 2.749 43 F HA 0.337 4.869 4.527 0.008 0.000 0.380 43 F C -1.717 174.029 175.800 -0.091 0.000 1.365 43 F CA -2.314 55.547 58.000 -0.232 0.000 1.186 43 F CB 0.360 39.001 39.000 -0.599 0.000 1.080 43 F HN -0.131 nan 8.300 nan 0.000 0.513 44 P HA -0.229 nan 4.420 nan 0.000 0.218 44 P C 1.210 178.633 177.300 0.206 0.000 1.148 44 P CA 1.795 64.977 63.100 0.137 0.000 0.822 44 P CB -0.153 31.594 31.700 0.078 0.000 0.784 45 H N -2.520 116.614 119.070 0.107 0.000 2.547 45 H HA 0.226 4.786 4.556 0.007 0.000 0.266 45 H C 0.475 176.009 175.328 0.343 0.000 0.988 45 H CA -0.563 55.591 56.048 0.176 0.000 1.147 45 H CB -1.269 28.591 29.762 0.163 0.000 1.365 45 H HN 0.152 nan 8.280 nan 0.000 0.589 46 F N 1.234 121.027 119.950 -0.262 0.000 2.440 46 F HA 0.199 4.730 4.527 0.006 0.000 0.328 46 F C 0.319 176.034 175.800 -0.141 0.000 1.070 46 F CA -1.387 56.468 58.000 -0.242 0.000 1.011 46 F CB 1.523 40.370 39.000 -0.254 0.000 1.226 46 F HN -0.007 nan 8.300 nan 0.000 0.491 47 D N 2.799 123.196 120.400 -0.004 0.000 2.396 47 D HA 0.200 4.844 4.640 0.008 0.000 0.225 47 D C 0.136 176.412 176.300 -0.040 0.000 1.121 47 D CA -0.022 53.957 54.000 -0.034 0.000 0.853 47 D CB 0.573 41.337 40.800 -0.060 0.000 1.043 47 D HN 0.415 nan 8.370 nan 0.000 0.500 48 L N 2.549 123.732 121.223 -0.068 0.000 2.629 48 L HA 0.101 4.446 4.340 0.008 0.000 0.230 48 L C 1.000 177.849 176.870 -0.035 0.000 1.151 48 L CA -0.285 54.470 54.840 -0.142 0.000 0.924 48 L CB -0.614 41.224 42.059 -0.369 0.000 1.137 48 L HN 0.323 nan 8.230 nan 0.000 0.457 49 S N -1.710 113.985 115.700 -0.008 0.000 2.579 49 S HA 0.014 4.489 4.470 0.008 0.000 0.275 49 S C 0.062 174.700 174.600 0.064 0.000 1.345 49 S CA -0.526 57.695 58.200 0.035 0.000 1.031 49 S CB 0.554 63.765 63.200 0.019 0.000 0.892 49 S HN 0.331 nan 8.310 nan 0.000 0.529 50 H N 1.236 120.323 119.070 0.028 0.000 3.107 50 H HA 0.373 4.934 4.556 0.008 0.000 0.301 50 H C 1.562 176.906 175.328 0.027 0.000 0.981 50 H CA 1.472 57.543 56.048 0.037 0.000 1.443 50 H CB -0.400 29.381 29.762 0.031 0.000 1.479 50 H HN 1.223 nan 8.280 nan 0.000 0.564 51 G N 3.370 111.817 108.800 -0.589 0.000 2.143 51 G HA2 -0.315 3.650 3.960 0.008 0.000 0.249 51 G HA3 -0.315 3.650 3.960 0.008 0.000 0.249 51 G C 0.383 175.173 174.900 -0.183 0.000 0.981 51 G CA 0.420 45.251 45.100 -0.449 0.000 0.665 51 G HN 1.105 nan 8.290 nan 0.000 0.528 52 S N -0.017 115.612 115.700 -0.118 0.000 2.537 52 S HA 0.580 5.055 4.470 0.008 0.000 0.286 52 S C 1.778 176.324 174.600 -0.091 0.000 1.299 52 S CA 0.619 58.767 58.200 -0.087 0.000 1.067 52 S CB 1.556 64.713 63.200 -0.072 0.000 0.864 52 S HN 1.768 nan 8.310 nan 0.000 0.494 53 A N 3.488 126.249 122.820 -0.099 0.000 2.015 53 A HA -0.075 4.250 4.320 0.008 0.000 0.219 53 A C 2.289 179.795 177.584 -0.131 0.000 1.163 53 A CA 1.393 53.375 52.037 -0.092 0.000 0.646 53 A CB -0.680 18.273 19.000 -0.078 0.000 0.806 53 A HN 0.953 nan 8.150 nan 0.000 0.448 54 Q N -0.679 118.978 119.800 -0.237 0.000 2.079 54 Q HA -0.088 4.257 4.340 0.008 0.000 0.200 54 Q C 2.102 177.908 176.000 -0.324 0.000 0.974 54 Q CA 1.545 57.051 55.803 -0.494 0.000 0.840 54 Q CB -0.169 27.992 28.738 -0.962 0.000 0.898 54 Q HN 0.512 nan 8.270 nan 0.000 0.430 55 V N 1.029 120.878 119.914 -0.108 0.000 2.358 55 V HA -0.246 3.879 4.120 0.008 0.000 0.246 55 V C 2.042 178.222 176.094 0.144 0.000 1.047 55 V CA 1.637 64.033 62.300 0.160 0.000 1.035 55 V CB -0.365 31.578 31.823 0.201 0.000 0.658 55 V HN 0.273 nan 8.190 nan 0.000 0.452 56 K N 0.222 120.650 120.400 0.047 0.000 2.002 56 K HA -0.129 4.196 4.320 0.008 0.000 0.209 56 K C 2.281 178.917 176.600 0.061 0.000 1.048 56 K CA 1.576 57.886 56.287 0.039 0.000 0.930 56 K CB -0.751 31.747 32.500 -0.003 0.000 0.714 56 K HN 0.541 nan 8.250 nan 0.000 0.438 57 G N 0.343 109.172 108.800 0.048 0.000 2.446 57 G HA2 -0.324 3.640 3.960 0.008 0.000 0.217 57 G HA3 -0.324 3.640 3.960 0.008 0.000 0.217 57 G C 1.335 176.328 174.900 0.154 0.000 1.168 57 G CA 1.456 46.598 45.100 0.071 0.000 0.771 57 G HN 0.376 nan 8.290 nan 0.000 0.551 58 H N 0.817 119.977 119.070 0.149 0.000 2.387 58 H HA 0.019 4.579 4.556 0.007 0.000 0.299 58 H C 2.660 178.105 175.328 0.195 0.000 1.090 58 H CA 1.770 57.977 56.048 0.264 0.000 1.332 58 H CB -0.556 29.510 29.762 0.507 0.000 1.386 58 H HN 0.242 nan 8.280 nan 0.000 0.516 59 G N 0.572 109.444 108.800 0.119 0.000 2.440 59 G HA2 -0.299 3.665 3.960 0.008 0.000 0.218 59 G HA3 -0.299 3.665 3.960 0.008 0.000 0.218 59 G C 1.740 176.653 174.900 0.022 0.000 1.154 59 G CA 0.752 45.880 45.100 0.046 0.000 0.767 59 G HN 0.389 nan 8.290 nan 0.000 0.552 60 K N 0.475 120.898 120.400 0.037 0.000 2.002 60 K HA -0.109 4.216 4.320 0.008 0.000 0.209 60 K C 2.546 179.167 176.600 0.036 0.000 1.048 60 K CA 1.540 57.849 56.287 0.037 0.000 0.930 60 K CB -0.235 32.286 32.500 0.036 0.000 0.714 60 K HN 0.156 nan 8.250 nan 0.000 0.438 61 K N 0.191 120.605 120.400 0.024 0.000 2.034 61 K HA -0.176 4.149 4.320 0.008 0.000 0.214 61 K C 2.013 178.611 176.600 -0.004 0.000 1.051 61 K CA 1.956 58.257 56.287 0.024 0.000 0.931 61 K CB -0.228 32.303 32.500 0.052 0.000 0.715 61 K HN -0.005 nan 8.250 nan 0.000 0.446 62 V N 0.656 120.516 119.914 -0.091 0.000 2.343 62 V HA -0.266 3.859 4.120 0.008 0.000 0.247 62 V C 2.230 178.355 176.094 0.053 0.000 1.051 62 V CA 1.992 64.261 62.300 -0.052 0.000 1.036 62 V CB -0.764 30.978 31.823 -0.135 0.000 0.654 62 V HN 0.439 nan 8.190 nan 0.000 0.451 63 A N 0.165 123.047 122.820 0.103 0.000 1.865 63 A HA -0.284 4.041 4.320 0.008 0.000 0.217 63 A C 1.986 179.715 177.584 0.242 0.000 1.191 63 A CA 2.219 54.404 52.037 0.246 0.000 0.623 63 A CB -0.807 18.319 19.000 0.210 0.000 0.826 63 A HN 0.523 nan 8.150 nan 0.000 0.444 64 D N 0.001 120.492 120.400 0.151 0.000 2.133 64 D HA -0.107 4.538 4.640 0.008 0.000 0.195 64 D C 2.164 178.527 176.300 0.104 0.000 0.997 64 D CA 1.740 55.817 54.000 0.129 0.000 0.840 64 D CB -0.421 40.431 40.800 0.087 0.000 0.947 64 D HN 0.446 nan 8.370 nan 0.000 0.452 65 A N 0.175 123.039 122.820 0.072 0.000 1.969 65 A HA -0.071 4.254 4.320 0.008 0.000 0.218 65 A C 2.334 179.921 177.584 0.005 0.000 1.169 65 A CA 0.689 52.749 52.037 0.039 0.000 0.635 65 A CB -0.606 18.417 19.000 0.038 0.000 0.810 65 A HN 0.212 nan 8.150 nan 0.000 0.445 66 L N -0.841 120.372 121.223 -0.018 0.000 2.056 66 L HA -0.157 4.188 4.340 0.008 0.000 0.207 66 L C 2.806 179.525 176.870 -0.252 0.000 1.078 66 L CA 1.749 56.490 54.840 -0.164 0.000 0.749 66 L CB -0.868 41.031 42.059 -0.267 0.000 0.901 66 L HN 0.351 nan 8.230 nan 0.000 0.433 67 T N -0.490 114.004 114.554 -0.100 0.000 2.652 67 T HA -0.240 4.115 4.350 0.008 0.000 0.267 67 T C 1.659 176.394 174.700 0.059 0.000 1.039 67 T CA 2.020 64.147 62.100 0.046 0.000 1.153 67 T CB -0.375 68.679 68.868 0.310 0.000 0.863 67 T HN 0.300 nan 8.240 nan 0.000 0.428 68 N N 1.164 119.922 118.700 0.096 0.000 2.205 68 N HA -0.065 4.680 4.740 0.008 0.000 0.186 68 N C 1.735 177.371 175.510 0.210 0.000 1.015 68 N CA 1.412 54.555 53.050 0.156 0.000 0.862 68 N CB -0.323 38.210 38.487 0.077 0.000 0.986 68 N HN 0.386 nan 8.380 nan 0.000 0.429 69 A N -0.428 122.457 122.820 0.108 0.000 1.930 69 A HA 0.035 4.360 4.320 0.008 0.000 0.215 69 A C 2.332 180.039 177.584 0.206 0.000 1.176 69 A CA 1.142 53.267 52.037 0.147 0.000 0.632 69 A CB -0.594 18.453 19.000 0.078 0.000 0.819 69 A HN 0.162 nan 8.150 nan 0.000 0.445 70 V N 0.090 120.051 119.914 0.078 0.000 2.343 70 V HA -0.235 3.889 4.120 0.008 0.000 0.247 70 V C 3.032 179.107 176.094 -0.032 0.000 1.051 70 V CA 1.868 64.109 62.300 -0.100 0.000 1.036 70 V CB -1.260 30.381 31.823 -0.304 0.000 0.654 70 V HN 0.579 nan 8.190 nan 0.000 0.451 71 A N -0.416 122.409 122.820 0.008 0.000 1.972 71 A HA -0.201 4.124 4.320 0.008 0.000 0.219 71 A C 1.564 178.980 177.584 -0.280 0.000 1.169 71 A CA 1.810 53.791 52.037 -0.092 0.000 0.635 71 A CB -0.573 18.398 19.000 -0.049 0.000 0.810 71 A HN 0.754 nan 8.150 nan 0.000 0.446 72 H N -1.932 117.150 119.070 0.020 0.000 2.481 72 H HA 0.355 4.919 4.556 0.012 0.000 0.273 72 H C 1.011 176.361 175.328 0.036 0.000 1.145 72 H CA -0.064 55.997 56.048 0.023 0.000 0.964 72 H CB 0.205 29.978 29.762 0.019 0.000 1.722 72 H HN 0.118 nan 8.280 nan 0.000 0.573 73 V N 0.175 120.149 119.914 0.100 0.000 2.568 73 V HA -0.235 3.889 4.120 0.008 0.000 0.253 73 V C 1.345 177.491 176.094 0.086 0.000 1.072 73 V CA 2.068 64.436 62.300 0.113 0.000 1.084 73 V CB 0.036 31.884 31.823 0.042 0.000 0.676 73 V HN 0.575 nan 8.190 nan 0.000 0.469 74 D N -0.718 119.718 120.400 0.059 0.000 2.289 74 D HA -0.016 4.628 4.640 0.008 0.000 0.207 74 D C 0.819 177.152 176.300 0.055 0.000 0.966 74 D CA 0.971 54.998 54.000 0.044 0.000 0.868 74 D CB 0.196 41.010 40.800 0.022 0.000 0.943 74 D HN 0.505 nan 8.370 nan 0.000 0.514 75 D N -0.429 120.023 120.400 0.086 0.000 2.952 75 D HA 0.146 4.791 4.640 0.008 0.000 0.373 75 D C 1.451 177.792 176.300 0.067 0.000 1.360 75 D CA -0.103 53.942 54.000 0.076 0.000 0.788 75 D CB 0.063 40.924 40.800 0.102 0.000 1.192 75 D HN -0.159 nan 8.370 nan 0.000 0.462 76 M N 0.086 119.718 119.600 0.052 0.000 2.082 76 M HA -0.084 4.400 4.480 0.008 0.000 0.258 76 M C -0.765 175.521 176.300 -0.025 0.000 1.069 76 M CA 1.890 57.200 55.300 0.017 0.000 1.102 76 M CB -1.266 31.332 32.600 -0.003 0.000 1.336 76 M HN 0.114 nan 8.290 nan 0.000 0.404 77 P HA -0.135 nan 4.420 nan 0.000 0.216 77 P C 0.660 177.941 177.300 -0.032 0.000 1.153 77 P CA 1.523 64.602 63.100 -0.036 0.000 0.858 77 P CB -0.153 31.530 31.700 -0.028 0.000 0.789 78 N N -1.143 117.544 118.700 -0.022 0.000 2.173 78 N HA -0.017 4.727 4.740 0.008 0.000 0.184 78 N C 1.745 177.218 175.510 -0.062 0.000 1.025 78 N CA 1.076 54.110 53.050 -0.027 0.000 0.852 78 N CB -0.718 37.765 38.487 -0.007 0.000 0.998 78 N HN -0.055 nan 8.380 nan 0.000 0.427 79 A N 0.154 122.918 122.820 -0.092 0.000 2.019 79 A HA -0.024 4.301 4.320 0.008 0.000 0.219 79 A C 1.379 178.883 177.584 -0.133 0.000 1.164 79 A CA 1.089 53.002 52.037 -0.206 0.000 0.644 79 A CB -0.385 18.427 19.000 -0.313 0.000 0.805 79 A HN 0.277 nan 8.150 nan 0.000 0.449 80 L N 0.087 121.263 121.223 -0.079 0.000 2.910 80 L HA 0.082 4.427 4.340 0.008 0.000 0.252 80 L C 2.128 178.978 176.870 -0.033 0.000 1.195 80 L CA 0.486 55.293 54.840 -0.056 0.000 1.003 80 L CB 0.057 42.075 42.059 -0.068 0.000 1.328 80 L HN 0.457 nan 8.230 nan 0.000 0.540 81 S N 1.189 116.871 115.700 -0.029 0.000 2.368 81 S HA -0.323 4.152 4.470 0.008 0.000 0.226 81 S C 2.207 176.814 174.600 0.010 0.000 1.044 81 S CA 1.448 59.642 58.200 -0.011 0.000 1.062 81 S CB -0.366 62.829 63.200 -0.007 0.000 0.931 81 S HN 0.411 nan 8.310 nan 0.000 0.440 82 A N 1.627 124.457 122.820 0.016 0.000 1.883 82 A HA 0.048 4.373 4.320 0.008 0.000 0.217 82 A C 2.357 179.979 177.584 0.063 0.000 1.186 82 A CA 1.724 53.783 52.037 0.036 0.000 0.624 82 A CB -0.984 18.035 19.000 0.031 0.000 0.822 82 A HN 0.509 nan 8.150 nan 0.000 0.444 83 L N 0.054 121.322 121.223 0.073 0.000 2.093 83 L HA -0.128 4.217 4.340 0.008 0.000 0.208 83 L C 2.786 179.771 176.870 0.191 0.000 1.085 83 L CA 1.961 56.895 54.840 0.156 0.000 0.755 83 L CB -0.227 41.898 42.059 0.110 0.000 0.904 83 L HN 0.373 nan 8.230 nan 0.000 0.435 84 S N -0.965 114.774 115.700 0.065 0.000 2.402 84 S HA -0.157 4.318 4.470 0.008 0.000 0.229 84 S C 1.511 176.115 174.600 0.007 0.000 1.021 84 S CA 1.051 59.268 58.200 0.027 0.000 0.974 84 S CB -0.333 62.849 63.200 -0.030 0.000 0.800 84 S HN 0.430 nan 8.310 nan 0.000 0.484 85 D N 1.634 122.033 120.400 -0.002 0.000 2.075 85 D HA -0.045 4.600 4.640 0.008 0.000 0.196 85 D C 2.002 178.257 176.300 -0.076 0.000 0.985 85 D CA 0.746 54.714 54.000 -0.053 0.000 0.834 85 D CB -0.628 40.210 40.800 0.063 0.000 0.987 85 D HN 0.253 nan 8.370 nan 0.000 0.452 86 L N 0.695 121.931 121.223 0.022 0.000 1.997 86 L HA -0.260 4.084 4.340 0.008 0.000 0.216 86 L C 2.097 178.913 176.870 -0.089 0.000 1.074 86 L CA 2.068 56.898 54.840 -0.015 0.000 0.763 86 L CB -0.811 41.251 42.059 0.005 0.000 0.890 86 L HN 0.106 nan 8.230 nan 0.000 0.434 87 H N -0.432 118.637 119.070 -0.001 0.000 2.321 87 H HA 0.007 4.567 4.556 0.005 0.000 0.300 87 H C 2.187 177.415 175.328 -0.165 0.000 1.087 87 H CA 1.723 57.806 56.048 0.057 0.000 1.319 87 H CB -0.541 29.392 29.762 0.285 0.000 1.379 87 H HN 0.549 nan 8.280 nan 0.000 0.501 88 A N 0.390 123.076 122.820 -0.223 0.000 1.898 88 A HA -0.160 4.165 4.320 0.008 0.000 0.216 88 A C 1.428 178.672 177.584 -0.566 0.000 1.181 88 A CA 1.741 53.354 52.037 -0.707 0.000 0.620 88 A CB -0.203 18.418 19.000 -0.631 0.000 0.819 88 A HN 0.491 nan 8.150 nan 0.000 0.442 89 H N -1.961 117.014 119.070 -0.158 0.000 2.750 89 H HA 0.216 4.774 4.556 0.003 0.000 0.263 89 H C 1.681 176.945 175.328 -0.106 0.000 0.964 89 H CA 1.057 57.032 56.048 -0.123 0.000 1.205 89 H CB 0.337 30.056 29.762 -0.072 0.000 1.454 89 H HN 0.569 nan 8.280 nan 0.000 0.503 90 K N 0.819 121.203 120.400 -0.027 0.000 2.344 90 K HA 0.138 4.463 4.320 0.008 0.000 0.229 90 K C 1.910 178.455 176.600 -0.091 0.000 1.112 90 K CA -0.034 56.223 56.287 -0.051 0.000 0.850 90 K CB 0.263 32.734 32.500 -0.050 0.000 1.311 90 K HN -0.031 nan 8.250 nan 0.000 0.448 91 L N 1.168 122.307 121.223 -0.139 0.000 2.012 91 L HA -0.077 4.267 4.340 0.008 0.000 0.210 91 L C 0.694 177.527 176.870 -0.061 0.000 1.073 91 L CA 1.284 56.034 54.840 -0.150 0.000 0.748 91 L CB -0.477 41.396 42.059 -0.310 0.000 0.891 91 L HN 0.381 nan 8.230 nan 0.000 0.431 92 R N -0.611 119.835 120.500 -0.090 0.000 3.416 92 R HA -0.144 4.201 4.340 0.008 0.000 0.263 92 R C -0.514 175.865 176.300 0.131 0.000 1.053 92 R CA -0.161 55.888 56.100 -0.086 0.000 0.705 92 R CB -2.050 28.205 30.300 -0.075 0.000 1.124 92 R HN 0.122 nan 8.270 nan 0.000 0.444 93 V N 0.878 120.885 119.914 0.155 0.000 2.655 93 V HA -0.022 4.103 4.120 0.008 0.000 0.300 93 V C 1.239 177.502 176.094 0.281 0.000 1.044 93 V CA 0.019 62.262 62.300 -0.096 0.000 1.095 93 V CB 1.052 32.664 31.823 -0.351 0.000 0.952 93 V HN 0.193 nan 8.190 nan 0.000 0.485 94 D N 5.654 126.191 120.400 0.228 0.000 2.425 94 D HA 0.084 4.729 4.640 0.008 0.000 0.247 94 D C -1.593 174.842 176.300 0.225 0.000 1.147 94 D CA -1.369 52.798 54.000 0.278 0.000 0.879 94 D CB 1.946 42.895 40.800 0.249 0.000 1.179 94 D HN 0.262 nan 8.370 nan 0.000 0.456 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C 1.499 178.877 177.300 0.130 0.000 1.146 95 P CA 0.554 63.697 63.100 0.072 0.000 0.820 95 P CB 0.315 31.928 31.700 -0.144 0.000 0.778 96 V N -0.505 119.459 119.914 0.084 0.000 2.490 96 V HA -0.261 3.863 4.120 0.008 0.000 0.250 96 V C 1.758 177.861 176.094 0.014 0.000 1.061 96 V CA 2.054 64.377 62.300 0.038 0.000 1.064 96 V CB -1.484 30.358 31.823 0.031 0.000 0.670 96 V HN 0.186 nan 8.190 nan 0.000 0.461 97 N N -0.185 118.523 118.700 0.013 0.000 2.289 97 N HA -0.106 4.639 4.740 0.008 0.000 0.184 97 N C 1.581 176.985 175.510 -0.176 0.000 1.016 97 N CA 1.129 54.117 53.050 -0.103 0.000 0.872 97 N CB -0.308 38.067 38.487 -0.186 0.000 0.973 97 N HN 0.450 nan 8.380 nan 0.000 0.433 98 F N 1.541 121.422 119.950 -0.115 0.000 2.134 98 F HA -0.097 4.435 4.527 0.007 0.000 0.299 98 F C 1.980 177.713 175.800 -0.111 0.000 1.097 98 F CA 1.015 58.941 58.000 -0.123 0.000 1.264 98 F CB -0.129 38.771 39.000 -0.166 0.000 1.001 98 F HN -0.003 nan 8.300 nan 0.000 0.479 99 K N 0.336 120.759 120.400 0.039 0.000 2.209 99 K HA -0.124 4.200 4.320 0.008 0.000 0.204 99 K C 1.847 178.391 176.600 -0.093 0.000 1.048 99 K CA 1.293 57.566 56.287 -0.024 0.000 0.940 99 K CB -0.456 32.014 32.500 -0.049 0.000 0.729 99 K HN 0.344 nan 8.250 nan 0.000 0.451 100 L N 0.864 121.965 121.223 -0.204 0.000 2.095 100 L HA -0.059 4.286 4.340 0.008 0.000 0.204 100 L C 2.473 179.270 176.870 -0.122 0.000 1.080 100 L CA 0.626 55.236 54.840 -0.384 0.000 0.759 100 L CB -0.479 41.179 42.059 -0.669 0.000 0.914 100 L HN 0.167 nan 8.230 nan 0.000 0.439 101 L N -0.468 120.701 121.223 -0.091 0.000 2.093 101 L HA -0.178 4.167 4.340 0.008 0.000 0.208 101 L C 2.667 179.547 176.870 0.017 0.000 1.085 101 L CA 1.286 56.101 54.840 -0.042 0.000 0.755 101 L CB -0.075 41.932 42.059 -0.087 0.000 0.904 101 L HN 0.272 nan 8.230 nan 0.000 0.435 102 S N -1.003 114.717 115.700 0.033 0.000 2.353 102 S HA -0.293 4.181 4.470 0.008 0.000 0.222 102 S C 1.782 176.449 174.600 0.112 0.000 1.035 102 S CA 1.685 59.928 58.200 0.072 0.000 1.025 102 S CB -0.469 62.770 63.200 0.066 0.000 0.902 102 S HN 0.650 nan 8.310 nan 0.000 0.440 103 H N 0.525 119.615 119.070 0.033 0.000 2.319 103 H HA -0.107 4.453 4.556 0.008 0.000 0.299 103 H C 2.122 177.500 175.328 0.082 0.000 1.092 103 H CA 1.984 58.074 56.048 0.070 0.000 1.302 103 H CB -0.766 29.031 29.762 0.059 0.000 1.373 103 H HN 0.377 nan 8.280 nan 0.000 0.497 104 C N -0.010 119.285 119.300 -0.009 0.000 2.419 104 C HA -0.050 4.415 4.460 0.008 0.000 0.281 104 C C 2.718 177.664 174.990 -0.073 0.000 1.336 104 C CA 0.488 59.470 59.018 -0.060 0.000 1.770 104 C CB -1.154 26.622 27.740 0.060 0.000 1.929 104 C HN 0.542 nan 8.230 nan 0.000 0.509 105 L N 0.152 121.369 121.223 -0.011 0.000 2.072 105 L HA 0.014 4.359 4.340 0.008 0.000 0.205 105 L C 2.333 179.215 176.870 0.020 0.000 1.079 105 L CA 1.590 56.461 54.840 0.052 0.000 0.752 105 L CB -1.017 41.112 42.059 0.117 0.000 0.906 105 L HN 0.297 nan 8.230 nan 0.000 0.436 106 L N -1.849 119.367 121.223 -0.011 0.000 1.976 106 L HA -0.235 4.109 4.340 0.008 0.000 0.209 106 L C 2.458 179.133 176.870 -0.326 0.000 1.071 106 L CA 1.122 55.927 54.840 -0.058 0.000 0.746 106 L CB -0.763 41.321 42.059 0.041 0.000 0.890 106 L HN 0.042 nan 8.230 nan 0.000 0.432 107 V N -0.253 119.459 119.914 -0.337 0.000 2.278 107 V HA -0.361 3.763 4.120 0.008 0.000 0.251 107 V C 2.569 178.458 176.094 -0.341 0.000 1.062 107 V CA 2.567 64.644 62.300 -0.371 0.000 1.038 107 V CB -1.027 30.585 31.823 -0.351 0.000 0.646 107 V HN 0.525 nan 8.190 nan 0.000 0.447 108 T N 0.163 114.576 114.554 -0.236 0.000 2.746 108 T HA -0.113 4.241 4.350 0.008 0.000 0.267 108 T C 1.864 176.423 174.700 -0.234 0.000 1.039 108 T CA 1.547 63.537 62.100 -0.183 0.000 1.142 108 T CB -0.275 68.541 68.868 -0.087 0.000 0.866 108 T HN 0.306 nan 8.240 nan 0.000 0.444 109 L N 0.706 121.790 121.223 -0.232 0.000 2.027 109 L HA -0.059 4.285 4.340 0.008 0.000 0.206 109 L C 3.132 179.758 176.870 -0.407 0.000 1.074 109 L CA 1.219 55.939 54.840 -0.201 0.000 0.745 109 L CB -0.803 41.267 42.059 0.019 0.000 0.898 109 L HN 0.243 nan 8.230 nan 0.000 0.433 110 A N 0.298 122.599 122.820 -0.865 0.000 1.917 110 A HA -0.256 4.069 4.320 0.008 0.000 0.219 110 A C 2.430 179.704 177.584 -0.517 0.000 1.182 110 A CA 2.052 53.422 52.037 -1.113 0.000 0.633 110 A CB -0.774 17.366 19.000 -1.433 0.000 0.819 110 A HN 0.437 nan 8.150 nan 0.000 0.448 111 A N -2.486 120.049 122.820 -0.476 0.000 2.119 111 A HA -0.067 4.258 4.320 0.008 0.000 0.217 111 A C 1.873 179.115 177.584 -0.570 0.000 1.153 111 A CA 1.420 53.175 52.037 -0.470 0.000 0.692 111 A CB -0.538 18.152 19.000 -0.517 0.000 0.799 111 A HN 0.693 nan 8.150 nan 0.000 0.458 112 H N -1.888 116.980 119.070 -0.337 0.000 2.927 112 H HA 0.330 4.891 4.556 0.008 0.000 0.255 112 H C 0.011 175.242 175.328 -0.162 0.000 0.974 112 H CA 0.294 56.154 56.048 -0.313 0.000 1.199 112 H CB 0.506 29.885 29.762 -0.638 0.000 1.447 112 H HN 0.303 nan 8.280 nan 0.000 0.467 113 L N 3.171 124.380 121.223 -0.023 0.000 2.892 113 L HA 0.193 4.538 4.340 0.008 0.000 0.251 113 L C -1.663 175.245 176.870 0.062 0.000 1.339 113 L CA -1.368 53.500 54.840 0.047 0.000 0.900 113 L CB 1.292 43.413 42.059 0.103 0.000 1.246 113 L HN -0.048 nan 8.230 nan 0.000 0.524 114 P HA -0.297 nan 4.420 nan 0.000 0.213 114 P C 1.562 178.909 177.300 0.079 0.000 1.176 114 P CA 2.009 65.129 63.100 0.033 0.000 0.919 114 P CB 0.370 32.066 31.700 -0.005 0.000 0.791 115 A N 0.047 122.901 122.820 0.057 0.000 1.917 115 A HA -0.230 4.094 4.320 0.008 0.000 0.219 115 A C 2.090 179.719 177.584 0.074 0.000 1.182 115 A CA 2.282 54.352 52.037 0.055 0.000 0.633 115 A CB -1.343 17.680 19.000 0.038 0.000 0.819 115 A HN 0.201 nan 8.150 nan 0.000 0.448 116 E N -1.460 118.797 120.200 0.095 0.000 2.358 116 E HA 0.045 4.400 4.350 0.008 0.000 0.195 116 E C 0.522 177.207 176.600 0.142 0.000 1.010 116 E CA 0.131 56.593 56.400 0.104 0.000 0.856 116 E CB -0.220 29.544 29.700 0.107 0.000 0.795 116 E HN 0.571 nan 8.360 nan 0.000 0.504 117 F N 2.535 122.495 119.950 0.017 0.000 2.705 117 F HA 0.095 4.626 4.527 0.007 0.000 0.355 117 F C 0.519 176.341 175.800 0.037 0.000 1.172 117 F CA -0.448 57.562 58.000 0.017 0.000 1.332 117 F CB -0.607 38.379 39.000 -0.024 0.000 1.621 117 F HN -0.184 nan 8.300 nan 0.000 0.605 118 T N -0.228 114.262 114.554 -0.106 0.000 2.766 118 T HA 0.209 4.564 4.350 0.008 0.000 0.295 118 T C -1.477 173.103 174.700 -0.200 0.000 1.024 118 T CA -1.430 60.612 62.100 -0.097 0.000 1.018 118 T CB 1.194 70.035 68.868 -0.045 0.000 1.002 118 T HN 0.089 nan 8.240 nan 0.000 0.532 119 P HA -0.036 nan 4.420 nan 0.000 0.215 119 P C 1.612 178.846 177.300 -0.110 0.000 1.153 119 P CA 1.654 64.702 63.100 -0.086 0.000 0.853 119 P CB -0.306 31.369 31.700 -0.042 0.000 0.788 120 A N -0.840 121.928 122.820 -0.087 0.000 1.930 120 A HA -0.112 4.212 4.320 0.008 0.000 0.217 120 A C 2.279 179.815 177.584 -0.080 0.000 1.175 120 A CA 1.532 53.526 52.037 -0.071 0.000 0.627 120 A CB -1.575 17.397 19.000 -0.046 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.519 119.327 119.914 -0.113 0.000 2.548 121 V HA -0.252 3.872 4.120 0.008 0.000 0.249 121 V C 2.344 178.347 176.094 -0.151 0.000 1.055 121 V CA 2.091 64.325 62.300 -0.110 0.000 1.065 121 V CB -1.068 30.698 31.823 -0.096 0.000 0.681 121 V HN 0.850 nan 8.190 nan 0.000 0.462 122 H N 0.472 119.252 119.070 -0.484 0.000 2.293 122 H HA -0.182 4.379 4.556 0.008 0.000 0.300 122 H C 2.297 177.537 175.328 -0.145 0.000 1.082 122 H CA 1.477 57.200 56.048 -0.541 0.000 1.308 122 H CB 0.081 29.434 29.762 -0.682 0.000 1.375 122 H HN 0.400 nan 8.280 nan 0.000 0.495 123 A N 0.222 123.015 122.820 -0.046 0.000 1.908 123 A HA -0.201 4.124 4.320 0.008 0.000 0.218 123 A C 2.598 180.199 177.584 0.027 0.000 1.181 123 A CA 1.967 53.970 52.037 -0.056 0.000 0.627 123 A CB -0.871 18.074 19.000 -0.092 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.445 124 S N -0.274 115.444 115.700 0.030 0.000 2.356 124 S HA -0.080 4.395 4.470 0.008 0.000 0.223 124 S C 1.859 176.536 174.600 0.128 0.000 1.032 124 S CA 1.405 59.638 58.200 0.055 0.000 1.005 124 S CB -0.475 62.736 63.200 0.017 0.000 0.867 124 S HN 0.495 nan 8.310 nan 0.000 0.449 125 L N 1.090 122.404 121.223 0.152 0.000 2.042 125 L HA -0.193 4.151 4.340 0.008 0.000 0.210 125 L C 2.379 179.428 176.870 0.299 0.000 1.076 125 L CA 1.502 56.496 54.840 0.256 0.000 0.749 125 L CB -0.542 41.683 42.059 0.277 0.000 0.893 125 L HN 0.291 nan 8.230 nan 0.000 0.432 126 D N 0.033 120.581 120.400 0.246 0.000 2.084 126 D HA -0.196 4.449 4.640 0.008 0.000 0.194 126 D C 2.195 178.575 176.300 0.133 0.000 0.990 126 D CA 1.355 55.476 54.000 0.202 0.000 0.826 126 D CB 0.143 41.061 40.800 0.197 0.000 0.971 126 D HN 0.058 nan 8.370 nan 0.000 0.453 127 K N -0.850 119.622 120.400 0.120 0.000 2.063 127 K HA -0.165 4.159 4.320 0.008 0.000 0.208 127 K C 2.107 178.767 176.600 0.099 0.000 1.048 127 K CA 1.090 57.427 56.287 0.084 0.000 0.928 127 K CB -0.376 32.171 32.500 0.079 0.000 0.713 127 K HN 0.205 nan 8.250 nan 0.000 0.442 128 F N 1.763 121.715 119.950 0.003 0.000 2.075 128 F HA -0.173 4.358 4.527 0.007 0.000 0.297 128 F C 1.772 177.555 175.800 -0.028 0.000 1.113 128 F CA 1.369 59.358 58.000 -0.018 0.000 1.218 128 F CB -0.331 38.659 39.000 -0.018 0.000 0.984 128 F HN -0.106 nan 8.300 nan 0.000 0.472 129 L N -0.004 121.150 121.223 -0.114 0.000 2.083 129 L HA -0.177 4.168 4.340 0.008 0.000 0.209 129 L C 2.810 179.568 176.870 -0.187 0.000 1.083 129 L CA 1.101 55.812 54.840 -0.216 0.000 0.752 129 L CB -1.222 40.839 42.059 0.003 0.000 0.899 129 L HN 0.280 nan 8.230 nan 0.000 0.433 130 A N -0.330 122.433 122.820 -0.095 0.000 1.883 130 A HA -0.206 4.119 4.320 0.008 0.000 0.217 130 A C 2.502 179.993 177.584 -0.154 0.000 1.186 130 A CA 2.198 54.179 52.037 -0.093 0.000 0.624 130 A CB -0.643 18.331 19.000 -0.043 0.000 0.822 130 A HN 0.411 nan 8.150 nan 0.000 0.444 131 S N -0.391 115.208 115.700 -0.169 0.000 2.382 131 S HA -0.112 4.362 4.470 0.008 0.000 0.228 131 S C 1.816 176.259 174.600 -0.262 0.000 1.027 131 S CA 1.315 59.408 58.200 -0.179 0.000 0.991 131 S CB -0.490 62.636 63.200 -0.122 0.000 0.823 131 S HN 0.319 nan 8.310 nan 0.000 0.469 132 V N 1.790 121.469 119.914 -0.391 0.000 2.407 132 V HA -0.147 3.978 4.120 0.008 0.000 0.248 132 V C 2.435 178.334 176.094 -0.324 0.000 1.055 132 V CA 1.760 63.818 62.300 -0.403 0.000 1.049 132 V CB -0.802 30.681 31.823 -0.567 0.000 0.662 132 V HN 0.435 nan 8.190 nan 0.000 0.455 133 S N -0.437 115.085 115.700 -0.295 0.000 2.368 133 S HA -0.188 4.286 4.470 0.008 0.000 0.224 133 S C 2.102 176.411 174.600 -0.485 0.000 1.029 133 S CA 1.901 59.879 58.200 -0.371 0.000 0.988 133 S CB -0.380 62.697 63.200 -0.205 0.000 0.838 133 S HN 0.676 nan 8.310 nan 0.000 0.462 134 T N 2.200 116.556 114.554 -0.329 0.000 2.684 134 T HA -0.077 4.278 4.350 0.008 0.000 0.267 134 T C 1.945 176.470 174.700 -0.291 0.000 1.036 134 T CA 1.315 63.242 62.100 -0.287 0.000 1.148 134 T CB -0.483 68.271 68.868 -0.189 0.000 0.863 134 T HN 0.172 nan 8.240 nan 0.000 0.436 135 V N 1.606 121.364 119.914 -0.260 0.000 2.295 135 V HA -0.111 4.013 4.120 0.008 0.000 0.246 135 V C 2.487 178.431 176.094 -0.251 0.000 1.049 135 V CA 1.451 63.623 62.300 -0.213 0.000 1.024 135 V CB -0.654 31.065 31.823 -0.173 0.000 0.648 135 V HN 0.461 nan 8.190 nan 0.000 0.447 136 L N 0.611 121.615 121.223 -0.365 0.000 2.265 136 L HA -0.100 4.245 4.340 0.008 0.000 0.215 136 L C 2.141 178.740 176.870 -0.453 0.000 1.117 136 L CA 1.941 56.529 54.840 -0.421 0.000 0.782 136 L CB -0.699 41.022 42.059 -0.563 0.000 0.914 136 L HN 0.638 nan 8.230 nan 0.000 0.441 137 T N -5.707 108.482 114.554 -0.608 0.000 3.132 137 T HA 0.056 4.411 4.350 0.008 0.000 0.274 137 T C 1.602 176.098 174.700 -0.339 0.000 1.011 137 T CA 0.333 61.979 62.100 -0.755 0.000 0.899 137 T CB 0.249 68.401 68.868 -1.193 0.000 1.089 137 T HN 0.258 nan 8.240 nan 0.000 0.543 138 S N 1.996 117.583 115.700 -0.188 0.000 2.428 138 S HA 0.035 4.510 4.470 0.008 0.000 0.230 138 S C 1.438 176.038 174.600 -0.001 0.000 1.014 138 S CA 0.243 58.386 58.200 -0.095 0.000 0.957 138 S CB -0.457 62.687 63.200 -0.094 0.000 0.784 138 S HN 0.588 nan 8.310 nan 0.000 0.499 139 K N -0.140 120.292 120.400 0.053 0.000 2.493 139 K HA 0.317 4.641 4.320 0.008 0.000 0.207 139 K C 0.330 176.995 176.600 0.109 0.000 1.033 139 K CA -0.245 56.079 56.287 0.062 0.000 1.161 139 K CB -0.084 32.413 32.500 -0.005 0.000 0.873 139 K HN 0.391 nan 8.250 nan 0.000 0.491 140 Y N 1.821 122.078 120.300 -0.072 0.000 2.242 140 Y HA -0.209 4.345 4.550 0.006 0.000 0.291 140 Y C 1.032 176.940 175.900 0.013 0.000 1.137 140 Y CA 0.726 58.801 58.100 -0.041 0.000 1.181 140 Y CB 0.360 38.792 38.460 -0.046 0.000 0.989 140 Y HN 0.150 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.591 120.500 0.152 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.350 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535