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 1rps_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 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.120 124.355 121.223 0.020 0.000 2.331 2 L HA 0.536 4.883 4.340 0.011 0.000 0.278 2 L C 0.841 177.719 176.870 0.014 0.000 1.106 2 L CA 0.107 54.965 54.840 0.030 0.000 0.824 2 L CB 1.534 43.627 42.059 0.057 0.000 1.142 2 L HN 0.892 nan 8.230 nan 0.000 0.443 3 S N 2.862 118.567 115.700 0.008 0.000 2.645 3 S HA 0.362 4.839 4.470 0.011 0.000 0.266 3 S C -1.891 172.707 174.600 -0.003 0.000 1.258 3 S CA -1.181 57.019 58.200 0.001 0.000 0.990 3 S CB 1.263 64.462 63.200 -0.002 0.000 0.967 3 S HN 0.383 nan 8.310 nan 0.000 0.556 4 P HA -0.035 nan 4.420 nan 0.000 0.215 4 P C 1.578 178.870 177.300 -0.013 0.000 1.153 4 P CA 1.938 65.032 63.100 -0.010 0.000 0.853 4 P CB -0.282 31.412 31.700 -0.009 0.000 0.788 5 A N -0.178 122.635 122.820 -0.011 0.000 1.933 5 A HA -0.228 4.098 4.320 0.011 0.000 0.218 5 A C 2.007 179.582 177.584 -0.016 0.000 1.175 5 A CA 2.016 54.045 52.037 -0.013 0.000 0.628 5 A CB -1.332 17.661 19.000 -0.011 0.000 0.814 5 A HN 0.110 nan 8.150 nan 0.000 0.444 6 D N -0.113 120.280 120.400 -0.012 0.000 2.097 6 D HA -0.117 4.530 4.640 0.011 0.000 0.197 6 D C 1.925 178.204 176.300 -0.036 0.000 0.984 6 D CA 1.425 55.419 54.000 -0.011 0.000 0.826 6 D CB -0.300 40.506 40.800 0.011 0.000 0.973 6 D HN 0.494 nan 8.370 nan 0.000 0.460 7 K N 0.216 120.595 120.400 -0.036 0.000 2.063 7 K HA -0.096 4.231 4.320 0.011 0.000 0.208 7 K C 2.222 178.780 176.600 -0.070 0.000 1.048 7 K CA 1.270 57.518 56.287 -0.064 0.000 0.928 7 K CB -0.237 32.239 32.500 -0.040 0.000 0.713 7 K HN 0.034 nan 8.250 nan 0.000 0.442 8 T N 1.370 115.898 114.554 -0.042 0.000 2.708 8 T HA -0.096 4.261 4.350 0.011 0.000 0.266 8 T C 1.591 176.273 174.700 -0.030 0.000 1.037 8 T CA 1.335 63.416 62.100 -0.032 0.000 1.146 8 T CB -0.266 68.590 68.868 -0.020 0.000 0.865 8 T HN 0.193 nan 8.240 nan 0.000 0.435 9 N N 0.858 119.540 118.700 -0.030 0.000 2.104 9 N HA -0.069 4.677 4.740 0.011 0.000 0.190 9 N C 1.899 177.393 175.510 -0.027 0.000 1.024 9 N CA 0.759 53.796 53.050 -0.021 0.000 0.853 9 N CB -0.697 37.778 38.487 -0.020 0.000 1.008 9 N HN 0.204 nan 8.380 nan 0.000 0.424 10 V N 1.484 121.348 119.914 -0.083 0.000 2.379 10 V HA -0.138 3.989 4.120 0.011 0.000 0.245 10 V C 2.137 178.176 176.094 -0.092 0.000 1.044 10 V CA 1.326 63.532 62.300 -0.157 0.000 1.036 10 V CB -0.281 31.268 31.823 -0.456 0.000 0.664 10 V HN 0.292 nan 8.190 nan 0.000 0.453 11 K N 0.368 120.715 120.400 -0.089 0.000 2.063 11 K HA -0.165 4.162 4.320 0.011 0.000 0.208 11 K C 2.306 178.937 176.600 0.052 0.000 1.048 11 K CA 1.529 57.808 56.287 -0.013 0.000 0.928 11 K CB -0.454 32.029 32.500 -0.029 0.000 0.713 11 K HN 0.467 nan 8.250 nan 0.000 0.442 12 A N 1.873 124.710 122.820 0.029 0.000 1.841 12 A HA -0.195 4.132 4.320 0.011 0.000 0.216 12 A C 2.468 180.097 177.584 0.076 0.000 1.199 12 A CA 2.203 54.265 52.037 0.043 0.000 0.621 12 A CB -1.124 17.892 19.000 0.026 0.000 0.835 12 A HN 0.341 nan 8.150 nan 0.000 0.445 13 A N -1.789 121.086 122.820 0.091 0.000 1.903 13 A HA -0.275 4.052 4.320 0.011 0.000 0.219 13 A C 2.187 179.875 177.584 0.175 0.000 1.191 13 A CA 1.735 53.852 52.037 0.135 0.000 0.638 13 A CB -1.099 18.001 19.000 0.166 0.000 0.823 13 A HN 0.852 nan 8.150 nan 0.000 0.451 14 W N 0.465 121.766 121.300 0.002 0.000 2.425 14 W HA -0.086 4.582 4.660 0.013 0.000 0.277 14 W C 2.162 178.693 176.519 0.019 0.000 1.231 14 W CA 1.158 58.513 57.345 0.017 0.000 1.248 14 W CB -0.344 29.100 29.460 -0.027 0.000 1.117 14 W HN 0.429 nan 8.180 nan 0.000 0.568 15 G N 0.968 109.843 108.800 0.125 0.000 2.442 15 G HA2 -0.287 3.680 3.960 0.011 0.000 0.219 15 G HA3 -0.287 3.680 3.960 0.011 0.000 0.219 15 G C 1.641 176.525 174.900 -0.028 0.000 1.141 15 G CA 0.798 45.923 45.100 0.043 0.000 0.763 15 G HN 0.112 nan 8.290 nan 0.000 0.554 16 K N 0.180 120.569 120.400 -0.017 0.000 2.031 16 K HA 0.034 4.361 4.320 0.011 0.000 0.205 16 K C 2.644 179.210 176.600 -0.058 0.000 1.049 16 K CA 0.736 57.015 56.287 -0.013 0.000 0.939 16 K CB -0.776 31.743 32.500 0.032 0.000 0.717 16 K HN 0.232 nan 8.250 nan 0.000 0.438 17 V N 1.079 120.907 119.914 -0.143 0.000 2.277 17 V HA -0.321 3.806 4.120 0.011 0.000 0.253 17 V C 1.915 177.815 176.094 -0.322 0.000 1.067 17 V CA 2.157 64.296 62.300 -0.269 0.000 1.047 17 V CB -1.440 29.968 31.823 -0.693 0.000 0.649 17 V HN 0.676 nan 8.190 nan 0.000 0.447 18 G N -0.134 108.465 108.800 -0.334 0.000 2.651 18 G HA2 -0.365 3.601 3.960 0.011 0.000 0.315 18 G HA3 -0.365 3.601 3.960 0.011 0.000 0.315 18 G C 1.063 175.783 174.900 -0.300 0.000 1.258 18 G CA 0.919 45.869 45.100 -0.251 0.000 1.002 18 G HN 1.377 nan 8.290 nan 0.000 0.551 19 A N -0.985 121.635 122.820 -0.334 0.000 2.239 19 A HA 0.178 4.505 4.320 0.011 0.000 0.209 19 A C 1.695 179.002 177.584 -0.461 0.000 1.171 19 A CA 1.854 53.675 52.037 -0.359 0.000 0.768 19 A CB -0.444 18.345 19.000 -0.352 0.000 0.790 19 A HN 0.690 nan 8.150 nan 0.000 0.478 20 H N -0.927 117.880 119.070 -0.438 0.000 2.539 20 H HA 0.298 4.861 4.556 0.011 0.000 0.269 20 H C 2.199 177.005 175.328 -0.870 0.000 0.980 20 H CA 0.540 56.170 56.048 -0.697 0.000 1.152 20 H CB -0.129 29.026 29.762 -1.011 0.000 1.407 20 H HN 0.548 nan 8.280 nan 0.000 0.564 21 A N 0.896 123.417 122.820 -0.498 0.000 1.883 21 A HA -0.149 4.178 4.320 0.011 0.000 0.217 21 A C 2.785 180.281 177.584 -0.147 0.000 1.186 21 A CA 1.730 53.551 52.037 -0.359 0.000 0.624 21 A CB -1.153 17.737 19.000 -0.184 0.000 0.822 21 A HN 0.449 nan 8.150 nan 0.000 0.444 22 G N -0.505 108.235 108.800 -0.101 0.000 2.476 22 G HA2 -0.266 3.701 3.960 0.011 0.000 0.218 22 G HA3 -0.266 3.701 3.960 0.011 0.000 0.218 22 G C 1.424 176.317 174.900 -0.012 0.000 1.164 22 G CA 1.136 46.222 45.100 -0.023 0.000 0.768 22 G HN 0.687 nan 8.290 nan 0.000 0.560 23 E N -0.510 119.647 120.200 -0.073 0.000 2.077 23 E HA -0.118 4.239 4.350 0.011 0.000 0.193 23 E C 2.291 178.969 176.600 0.129 0.000 0.989 23 E CA 0.931 57.331 56.400 -0.001 0.000 0.800 23 E CB -0.189 29.487 29.700 -0.040 0.000 0.746 23 E HN 0.519 nan 8.360 nan 0.000 0.452 24 Y N 0.412 120.652 120.300 -0.100 0.000 2.314 24 Y HA -0.011 4.546 4.550 0.011 0.000 0.293 24 Y C 2.513 178.414 175.900 0.001 0.000 1.129 24 Y CA 0.840 58.883 58.100 -0.094 0.000 1.201 24 Y CB -1.260 37.113 38.460 -0.146 0.000 0.999 24 Y HN 0.060 nan 8.280 nan 0.000 0.541 25 G N -0.005 108.904 108.800 0.181 0.000 2.459 25 G HA2 -0.251 3.716 3.960 0.011 0.000 0.217 25 G HA3 -0.251 3.716 3.960 0.011 0.000 0.217 25 G C 1.993 176.951 174.900 0.097 0.000 1.183 25 G CA 1.456 46.639 45.100 0.138 0.000 0.776 25 G HN 0.448 nan 8.290 nan 0.000 0.552 26 A N 0.448 123.329 122.820 0.102 0.000 1.902 26 A HA -0.037 4.290 4.320 0.011 0.000 0.217 26 A C 2.170 179.809 177.584 0.093 0.000 1.181 26 A CA 2.056 54.156 52.037 0.105 0.000 0.623 26 A CB -0.460 18.606 19.000 0.109 0.000 0.818 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 E N -0.224 120.039 120.200 0.105 0.000 2.077 27 E HA -0.116 4.241 4.350 0.011 0.000 0.193 27 E C 2.195 178.811 176.600 0.028 0.000 0.989 27 E CA 0.937 57.390 56.400 0.088 0.000 0.800 27 E CB -0.242 29.531 29.700 0.121 0.000 0.746 27 E HN 0.542 nan 8.360 nan 0.000 0.452 28 A N 1.069 123.904 122.820 0.025 0.000 1.908 28 A HA -0.182 4.144 4.320 0.011 0.000 0.218 28 A C 2.193 179.713 177.584 -0.107 0.000 1.181 28 A CA 1.259 53.283 52.037 -0.021 0.000 0.627 28 A CB -0.703 18.310 19.000 0.022 0.000 0.818 28 A HN 0.289 nan 8.150 nan 0.000 0.445 29 L N -1.001 120.139 121.223 -0.137 0.000 2.017 29 L HA -0.211 4.136 4.340 0.011 0.000 0.208 29 L C 2.678 179.267 176.870 -0.469 0.000 1.073 29 L CA 1.869 56.477 54.840 -0.388 0.000 0.745 29 L CB -0.554 41.356 42.059 -0.249 0.000 0.894 29 L HN 0.577 nan 8.230 nan 0.000 0.432 30 E N 0.464 120.602 120.200 -0.102 0.000 2.058 30 E HA -0.252 4.105 4.350 0.011 0.000 0.194 30 E C 2.359 178.948 176.600 -0.019 0.000 0.997 30 E CA 1.316 57.743 56.400 0.046 0.000 0.801 30 E CB 0.092 29.853 29.700 0.101 0.000 0.746 30 E HN 0.371 nan 8.360 nan 0.000 0.450 31 R N -0.078 120.383 120.500 -0.065 0.000 2.096 31 R HA -0.102 4.244 4.340 0.011 0.000 0.235 31 R C 2.513 178.773 176.300 -0.066 0.000 1.127 31 R CA 1.540 57.598 56.100 -0.070 0.000 0.968 31 R CB -0.314 29.940 30.300 -0.077 0.000 0.861 31 R HN 0.330 nan 8.270 nan 0.000 0.440 32 M N 0.109 119.650 119.600 -0.098 0.000 2.086 32 M HA -0.156 4.331 4.480 0.011 0.000 0.261 32 M C 1.273 177.598 176.300 0.042 0.000 1.067 32 M CA 1.744 57.045 55.300 0.000 0.000 1.116 32 M CB 0.003 32.500 32.600 -0.171 0.000 1.348 32 M HN 0.023 nan 8.290 nan 0.000 0.407 33 F N 0.546 120.522 119.950 0.043 0.000 2.171 33 F HA -0.172 4.361 4.527 0.010 0.000 0.300 33 F C 2.080 177.882 175.800 0.003 0.000 1.090 33 F CA 1.225 59.236 58.000 0.019 0.000 1.293 33 F CB -1.002 37.978 39.000 -0.033 0.000 1.013 33 F HN 0.164 nan 8.300 nan 0.000 0.486 34 L N -1.609 119.694 121.223 0.133 0.000 2.127 34 L HA -0.096 4.250 4.340 0.011 0.000 0.203 34 L C 2.417 179.238 176.870 -0.082 0.000 1.080 34 L CA 0.860 55.714 54.840 0.024 0.000 0.768 34 L CB -0.611 41.438 42.059 -0.016 0.000 0.924 34 L HN -0.026 nan 8.230 nan 0.000 0.444 35 S N -0.518 115.058 115.700 -0.206 0.000 2.387 35 S HA -0.003 4.473 4.470 0.011 0.000 0.226 35 S C 0.283 174.457 174.600 -0.710 0.000 1.026 35 S CA 0.984 58.855 58.200 -0.549 0.000 0.972 35 S CB -0.004 62.693 63.200 -0.838 0.000 0.814 35 S HN 0.165 nan 8.310 nan 0.000 0.477 36 F N 0.869 120.862 119.950 0.072 0.000 2.550 36 F HA 0.400 4.934 4.527 0.012 0.000 0.348 36 F C -2.260 173.610 175.800 0.116 0.000 1.219 36 F CA -2.616 55.433 58.000 0.082 0.000 1.203 36 F CB 1.077 40.123 39.000 0.076 0.000 1.436 36 F HN -0.038 nan 8.300 nan 0.000 0.541 37 P HA -0.162 nan 4.420 nan 0.000 0.219 37 P C 1.793 179.206 177.300 0.188 0.000 1.146 37 P CA 1.604 64.810 63.100 0.176 0.000 0.808 37 P CB -0.190 31.570 31.700 0.099 0.000 0.779 38 T N -3.001 111.668 114.554 0.192 0.000 2.849 38 T HA -0.188 4.169 4.350 0.011 0.000 0.270 38 T C 1.662 176.495 174.700 0.220 0.000 1.066 38 T CA 2.049 64.246 62.100 0.161 0.000 1.130 38 T CB -1.924 67.032 68.868 0.145 0.000 0.864 38 T HN 0.268 nan 8.240 nan 0.000 0.481 39 T N -0.207 114.541 114.554 0.324 0.000 3.007 39 T HA 0.057 4.413 4.350 0.011 0.000 0.270 39 T C 1.752 176.782 174.700 0.551 0.000 1.107 39 T CA 0.655 63.032 62.100 0.463 0.000 1.118 39 T CB -0.445 68.675 68.868 0.420 0.000 0.889 39 T HN 0.456 nan 8.240 nan 0.000 0.506 40 K N 1.276 121.890 120.400 0.357 0.000 2.365 40 K HA -0.041 4.286 4.320 0.011 0.000 0.199 40 K C 2.575 179.251 176.600 0.127 0.000 1.045 40 K CA 1.449 57.842 56.287 0.178 0.000 0.962 40 K CB -0.379 32.120 32.500 -0.001 0.000 0.759 40 K HN 0.675 nan 8.250 nan 0.000 0.469 41 T N -1.709 112.873 114.554 0.046 0.000 2.977 41 T HA -0.161 4.196 4.350 0.011 0.000 0.271 41 T C 1.430 175.987 174.700 -0.238 0.000 1.105 41 T CA 0.951 62.970 62.100 -0.136 0.000 1.116 41 T CB -0.296 68.408 68.868 -0.273 0.000 0.878 41 T HN 0.173 nan 8.240 nan 0.000 0.509 42 Y N 0.040 120.358 120.300 0.029 0.000 2.511 42 Y HA 0.416 4.973 4.550 0.012 0.000 0.279 42 Y C 0.400 175.965 175.900 -0.557 0.000 1.157 42 Y CA -0.891 57.075 58.100 -0.225 0.000 1.300 42 Y CB 0.140 38.432 38.460 -0.279 0.000 1.052 42 Y HN 0.250 nan 8.280 nan 0.000 0.529 43 F N 0.182 120.060 119.950 -0.120 0.000 2.679 43 F HA 0.349 4.883 4.527 0.011 0.000 0.354 43 F C -1.765 173.859 175.800 -0.293 0.000 1.423 43 F CA -2.391 55.344 58.000 -0.441 0.000 1.141 43 F CB 0.483 39.056 39.000 -0.711 0.000 1.168 43 F HN -0.127 nan 8.300 nan 0.000 0.530 44 P HA -0.204 nan 4.420 nan 0.000 0.220 44 P C 1.313 178.685 177.300 0.120 0.000 1.148 44 P CA 1.704 64.841 63.100 0.063 0.000 0.803 44 P CB -0.126 31.619 31.700 0.075 0.000 0.782 45 H N -2.825 116.318 119.070 0.121 0.000 2.548 45 H HA 0.138 4.700 4.556 0.011 0.000 0.268 45 H C 0.269 175.764 175.328 0.279 0.000 0.975 45 H CA -0.285 55.865 56.048 0.170 0.000 1.195 45 H CB -0.785 29.076 29.762 0.164 0.000 1.397 45 H HN 0.015 nan 8.280 nan 0.000 0.572 46 F N 2.591 122.378 119.950 -0.271 0.000 2.375 46 F HA 0.180 4.713 4.527 0.010 0.000 0.333 46 F C 0.548 176.277 175.800 -0.118 0.000 1.104 46 F CA -1.380 56.506 58.000 -0.189 0.000 1.149 46 F CB 1.056 39.922 39.000 -0.225 0.000 1.190 46 F HN 0.021 nan 8.300 nan 0.000 0.533 47 D N 3.119 123.528 120.400 0.016 0.000 2.325 47 D HA 0.158 4.805 4.640 0.011 0.000 0.251 47 D C 0.102 176.404 176.300 0.003 0.000 1.196 47 D CA 0.212 54.209 54.000 -0.006 0.000 0.866 47 D CB 0.465 41.245 40.800 -0.034 0.000 1.101 47 D HN 0.493 nan 8.370 nan 0.000 0.476 48 L N 2.863 124.066 121.223 -0.033 0.000 2.818 48 L HA 0.134 4.481 4.340 0.011 0.000 0.243 48 L C 0.900 177.767 176.870 -0.005 0.000 1.185 48 L CA -0.396 54.397 54.840 -0.078 0.000 0.988 48 L CB -0.270 41.636 42.059 -0.255 0.000 1.292 48 L HN 0.336 nan 8.230 nan 0.000 0.519 49 S N -1.813 113.899 115.700 0.020 0.000 2.593 49 S HA 0.063 4.539 4.470 0.011 0.000 0.269 49 S C 0.165 174.833 174.600 0.114 0.000 1.334 49 S CA -0.469 57.764 58.200 0.055 0.000 1.015 49 S CB 0.701 63.922 63.200 0.035 0.000 0.912 49 S HN 0.299 nan 8.310 nan 0.000 0.541 50 H N 1.047 120.130 119.070 0.023 0.000 3.125 50 H HA 0.305 4.868 4.556 0.011 0.000 0.310 50 H C 1.680 177.026 175.328 0.029 0.000 0.980 50 H CA 1.199 57.266 56.048 0.032 0.000 1.422 50 H CB -0.390 29.386 29.762 0.023 0.000 1.432 50 H HN 1.248 nan 8.280 nan 0.000 0.577 51 G N 3.490 112.216 108.800 -0.123 0.000 2.168 51 G HA2 -0.319 3.648 3.960 0.011 0.000 0.263 51 G HA3 -0.319 3.648 3.960 0.011 0.000 0.263 51 G C 0.555 175.404 174.900 -0.085 0.000 0.977 51 G CA 0.833 45.798 45.100 -0.224 0.000 0.659 51 G HN 1.120 nan 8.290 nan 0.000 0.533 52 S N -0.381 115.305 115.700 -0.024 0.000 2.576 52 S HA 0.617 5.094 4.470 0.011 0.000 0.272 52 S C 1.728 176.321 174.600 -0.011 0.000 1.352 52 S CA 0.552 58.741 58.200 -0.019 0.000 1.021 52 S CB 1.642 64.839 63.200 -0.005 0.000 0.887 52 S HN 1.704 nan 8.310 nan 0.000 0.542 53 A N 1.307 124.108 122.820 -0.032 0.000 2.016 53 A HA 0.006 4.333 4.320 0.011 0.000 0.217 53 A C 2.309 179.863 177.584 -0.049 0.000 1.162 53 A CA 0.986 53.005 52.037 -0.031 0.000 0.662 53 A CB -0.762 18.215 19.000 -0.039 0.000 0.812 53 A HN 0.921 nan 8.150 nan 0.000 0.450 54 Q N -0.375 119.348 119.800 -0.129 0.000 2.046 54 Q HA -0.117 4.230 4.340 0.011 0.000 0.200 54 Q C 2.114 178.102 176.000 -0.020 0.000 0.975 54 Q CA 1.687 57.311 55.803 -0.298 0.000 0.836 54 Q CB -0.353 27.898 28.738 -0.812 0.000 0.896 54 Q HN 0.480 nan 8.270 nan 0.000 0.428 55 V N 1.489 121.480 119.914 0.129 0.000 2.295 55 V HA -0.292 3.835 4.120 0.011 0.000 0.246 55 V C 2.152 178.379 176.094 0.221 0.000 1.049 55 V CA 1.775 64.248 62.300 0.289 0.000 1.024 55 V CB -0.541 31.437 31.823 0.257 0.000 0.648 55 V HN 0.309 nan 8.190 nan 0.000 0.447 56 K N 0.195 120.670 120.400 0.126 0.000 2.001 56 K HA -0.208 4.119 4.320 0.011 0.000 0.214 56 K C 2.250 178.919 176.600 0.114 0.000 1.050 56 K CA 1.886 58.230 56.287 0.096 0.000 0.934 56 K CB -0.856 31.673 32.500 0.048 0.000 0.718 56 K HN 0.566 nan 8.250 nan 0.000 0.443 57 G N -0.036 108.831 108.800 0.112 0.000 2.422 57 G HA2 -0.279 3.688 3.960 0.011 0.000 0.218 57 G HA3 -0.279 3.688 3.960 0.011 0.000 0.218 57 G C 1.316 176.336 174.900 0.200 0.000 1.146 57 G CA 1.115 46.288 45.100 0.121 0.000 0.769 57 G HN 0.356 nan 8.290 nan 0.000 0.547 58 H N 0.659 119.837 119.070 0.179 0.000 2.428 58 H HA 0.081 4.644 4.556 0.010 0.000 0.296 58 H C 2.649 178.099 175.328 0.203 0.000 1.062 58 H CA 1.354 57.561 56.048 0.265 0.000 1.350 58 H CB -0.439 29.612 29.762 0.482 0.000 1.403 58 H HN 0.218 nan 8.280 nan 0.000 0.533 59 G N 0.686 109.582 108.800 0.159 0.000 2.446 59 G HA2 -0.316 3.651 3.960 0.011 0.000 0.217 59 G HA3 -0.316 3.651 3.960 0.011 0.000 0.217 59 G C 1.752 176.684 174.900 0.054 0.000 1.168 59 G CA 0.775 45.925 45.100 0.082 0.000 0.771 59 G HN 0.363 nan 8.290 nan 0.000 0.551 60 K N 0.580 121.019 120.400 0.064 0.000 2.063 60 K HA -0.116 4.211 4.320 0.011 0.000 0.208 60 K C 2.530 179.162 176.600 0.053 0.000 1.048 60 K CA 1.479 57.800 56.287 0.057 0.000 0.928 60 K CB -0.197 32.336 32.500 0.055 0.000 0.713 60 K HN 0.244 nan 8.250 nan 0.000 0.442 61 K N 0.107 120.525 120.400 0.029 0.000 2.097 61 K HA -0.093 4.234 4.320 0.011 0.000 0.206 61 K C 2.067 178.666 176.600 -0.001 0.000 1.049 61 K CA 1.165 57.464 56.287 0.019 0.000 0.933 61 K CB -0.015 32.498 32.500 0.022 0.000 0.717 61 K HN -0.038 nan 8.250 nan 0.000 0.442 62 V N 1.386 121.264 119.914 -0.061 0.000 2.237 62 V HA -0.282 3.845 4.120 0.011 0.000 0.245 62 V C 2.353 178.501 176.094 0.089 0.000 1.046 62 V CA 2.141 64.436 62.300 -0.008 0.000 1.007 62 V CB -0.778 31.026 31.823 -0.031 0.000 0.638 62 V HN 0.377 nan 8.190 nan 0.000 0.445 63 A N -0.012 122.894 122.820 0.143 0.000 1.908 63 A HA -0.302 4.025 4.320 0.011 0.000 0.218 63 A C 1.945 179.685 177.584 0.261 0.000 1.181 63 A CA 2.322 54.528 52.037 0.282 0.000 0.627 63 A CB -0.797 18.348 19.000 0.241 0.000 0.818 63 A HN 0.567 nan 8.150 nan 0.000 0.445 64 D N -0.071 120.424 120.400 0.159 0.000 2.123 64 D HA -0.060 4.587 4.640 0.011 0.000 0.196 64 D C 2.212 178.573 176.300 0.102 0.000 0.992 64 D CA 1.614 55.694 54.000 0.133 0.000 0.833 64 D CB -0.414 40.441 40.800 0.091 0.000 0.954 64 D HN 0.443 nan 8.370 nan 0.000 0.455 65 A N 0.283 123.147 122.820 0.074 0.000 1.933 65 A HA -0.106 4.221 4.320 0.011 0.000 0.218 65 A C 2.321 179.910 177.584 0.008 0.000 1.175 65 A CA 0.865 52.926 52.037 0.039 0.000 0.628 65 A CB -0.697 18.327 19.000 0.040 0.000 0.814 65 A HN 0.218 nan 8.150 nan 0.000 0.444 66 L N -0.740 120.484 121.223 0.002 0.000 2.056 66 L HA -0.151 4.195 4.340 0.011 0.000 0.207 66 L C 2.775 179.497 176.870 -0.247 0.000 1.078 66 L CA 1.721 56.477 54.840 -0.140 0.000 0.749 66 L CB -0.937 40.983 42.059 -0.232 0.000 0.901 66 L HN 0.349 nan 8.230 nan 0.000 0.433 67 T N -0.758 113.770 114.554 -0.045 0.000 2.746 67 T HA -0.202 4.155 4.350 0.011 0.000 0.267 67 T C 1.686 176.407 174.700 0.034 0.000 1.039 67 T CA 1.716 63.842 62.100 0.044 0.000 1.142 67 T CB -0.367 68.696 68.868 0.324 0.000 0.866 67 T HN 0.259 nan 8.240 nan 0.000 0.444 68 N N 1.388 120.124 118.700 0.059 0.000 2.104 68 N HA -0.078 4.669 4.740 0.011 0.000 0.190 68 N C 1.889 177.462 175.510 0.104 0.000 1.024 68 N CA 1.558 54.658 53.050 0.083 0.000 0.853 68 N CB -0.464 38.031 38.487 0.014 0.000 1.008 68 N HN 0.397 nan 8.380 nan 0.000 0.424 69 A N -0.329 122.517 122.820 0.045 0.000 1.930 69 A HA -0.035 4.291 4.320 0.011 0.000 0.217 69 A C 2.405 180.071 177.584 0.137 0.000 1.175 69 A CA 1.400 53.495 52.037 0.098 0.000 0.627 69 A CB -0.719 18.323 19.000 0.070 0.000 0.815 69 A HN 0.168 nan 8.150 nan 0.000 0.443 70 V N -0.109 119.797 119.914 -0.013 0.000 2.307 70 V HA -0.229 3.898 4.120 0.011 0.000 0.245 70 V C 3.025 179.086 176.094 -0.056 0.000 1.045 70 V CA 1.883 64.079 62.300 -0.174 0.000 1.024 70 V CB -1.218 30.380 31.823 -0.374 0.000 0.651 70 V HN 0.587 nan 8.190 nan 0.000 0.449 71 A N -0.952 121.879 122.820 0.017 0.000 2.070 71 A HA -0.197 4.130 4.320 0.011 0.000 0.220 71 A C 1.522 179.048 177.584 -0.097 0.000 1.159 71 A CA 1.603 53.643 52.037 0.004 0.000 0.656 71 A CB -0.596 18.448 19.000 0.074 0.000 0.800 71 A HN 0.742 nan 8.150 nan 0.000 0.453 72 H N -1.966 117.102 119.070 -0.003 0.000 2.502 72 H HA 0.334 4.898 4.556 0.014 0.000 0.268 72 H C 1.151 176.488 175.328 0.014 0.000 1.177 72 H CA 0.021 56.072 56.048 0.005 0.000 0.961 72 H CB 0.439 30.205 29.762 0.007 0.000 1.737 72 H HN 0.118 nan 8.280 nan 0.000 0.569 73 V N 0.171 120.125 119.914 0.066 0.000 2.392 73 V HA -0.223 3.903 4.120 0.011 0.000 0.249 73 V C 1.232 177.362 176.094 0.059 0.000 1.059 73 V CA 2.080 64.423 62.300 0.072 0.000 1.051 73 V CB 0.082 31.907 31.823 0.002 0.000 0.658 73 V HN 0.570 nan 8.190 nan 0.000 0.455 74 D N -0.524 119.894 120.400 0.030 0.000 2.363 74 D HA -0.024 4.623 4.640 0.011 0.000 0.226 74 D C 0.655 176.976 176.300 0.035 0.000 1.020 74 D CA 0.985 54.998 54.000 0.022 0.000 0.892 74 D CB 0.158 40.959 40.800 0.002 0.000 0.900 74 D HN 0.601 nan 8.370 nan 0.000 0.531 75 D N -0.797 119.641 120.400 0.063 0.000 2.914 75 D HA 0.122 4.769 4.640 0.011 0.000 0.349 75 D C 1.426 177.769 176.300 0.071 0.000 1.540 75 D CA -0.110 53.934 54.000 0.072 0.000 0.778 75 D CB 0.089 40.958 40.800 0.114 0.000 1.213 75 D HN -0.190 nan 8.370 nan 0.000 0.451 76 M N 0.163 119.792 119.600 0.049 0.000 2.086 76 M HA -0.014 4.472 4.480 0.011 0.000 0.261 76 M C -0.840 175.448 176.300 -0.020 0.000 1.067 76 M CA 1.799 57.111 55.300 0.021 0.000 1.116 76 M CB -0.992 31.611 32.600 0.004 0.000 1.348 76 M HN 0.084 nan 8.290 nan 0.000 0.407 77 P HA -0.121 nan 4.420 nan 0.000 0.216 77 P C 0.555 177.836 177.300 -0.031 0.000 1.150 77 P CA 1.445 64.522 63.100 -0.039 0.000 0.843 77 P CB -0.164 31.517 31.700 -0.032 0.000 0.787 78 N N -0.802 117.888 118.700 -0.015 0.000 2.109 78 N HA -0.055 4.692 4.740 0.011 0.000 0.188 78 N C 1.769 177.251 175.510 -0.047 0.000 1.034 78 N CA 1.322 54.362 53.050 -0.016 0.000 0.846 78 N CB -0.897 37.595 38.487 0.008 0.000 1.010 78 N HN -0.040 nan 8.380 nan 0.000 0.425 79 A N 0.130 122.908 122.820 -0.070 0.000 2.019 79 A HA -0.023 4.304 4.320 0.011 0.000 0.219 79 A C 1.549 179.050 177.584 -0.137 0.000 1.164 79 A CA 1.049 52.970 52.037 -0.194 0.000 0.644 79 A CB -0.426 18.381 19.000 -0.322 0.000 0.805 79 A HN 0.269 nan 8.150 nan 0.000 0.449 80 L N 0.263 121.436 121.223 -0.084 0.000 2.818 80 L HA 0.043 4.389 4.340 0.011 0.000 0.243 80 L C 2.300 179.141 176.870 -0.048 0.000 1.185 80 L CA 0.519 55.318 54.840 -0.068 0.000 0.988 80 L CB 0.002 42.014 42.059 -0.079 0.000 1.292 80 L HN 0.534 nan 8.230 nan 0.000 0.519 81 S N 0.920 116.595 115.700 -0.041 0.000 2.359 81 S HA -0.279 4.198 4.470 0.011 0.000 0.223 81 S C 2.186 176.781 174.600 -0.008 0.000 1.039 81 S CA 1.272 59.457 58.200 -0.024 0.000 1.042 81 S CB -0.334 62.856 63.200 -0.015 0.000 0.915 81 S HN 0.379 nan 8.310 nan 0.000 0.439 82 A N 1.572 124.392 122.820 -0.001 0.000 1.933 82 A HA 0.139 4.466 4.320 0.011 0.000 0.218 82 A C 2.385 179.992 177.584 0.038 0.000 1.175 82 A CA 1.394 53.442 52.037 0.019 0.000 0.628 82 A CB -0.857 18.155 19.000 0.019 0.000 0.814 82 A HN 0.572 nan 8.150 nan 0.000 0.444 83 L N -0.842 120.406 121.223 0.042 0.000 2.056 83 L HA -0.133 4.214 4.340 0.011 0.000 0.207 83 L C 2.860 179.817 176.870 0.144 0.000 1.078 83 L CA 1.638 56.543 54.840 0.108 0.000 0.749 83 L CB -0.267 41.841 42.059 0.082 0.000 0.901 83 L HN 0.502 nan 8.230 nan 0.000 0.433 84 S N -0.449 115.272 115.700 0.035 0.000 2.382 84 S HA -0.211 4.266 4.470 0.011 0.000 0.228 84 S C 1.529 176.121 174.600 -0.014 0.000 1.027 84 S CA 1.614 59.814 58.200 -0.001 0.000 0.991 84 S CB -0.162 63.007 63.200 -0.053 0.000 0.823 84 S HN 0.439 nan 8.310 nan 0.000 0.469 85 D N 0.944 121.323 120.400 -0.035 0.000 2.084 85 D HA -0.068 4.578 4.640 0.011 0.000 0.194 85 D C 1.904 178.135 176.300 -0.116 0.000 0.990 85 D CA 0.892 54.822 54.000 -0.117 0.000 0.826 85 D CB -0.576 40.229 40.800 0.009 0.000 0.971 85 D HN 0.327 nan 8.370 nan 0.000 0.453 86 L N 0.597 121.827 121.223 0.012 0.000 2.042 86 L HA -0.181 4.166 4.340 0.011 0.000 0.210 86 L C 2.218 179.081 176.870 -0.011 0.000 1.076 86 L CA 1.799 56.650 54.840 0.018 0.000 0.749 86 L CB -0.462 41.624 42.059 0.045 0.000 0.893 86 L HN 0.201 nan 8.230 nan 0.000 0.432 87 H N -1.196 117.876 119.070 0.004 0.000 2.357 87 H HA -0.039 4.522 4.556 0.009 0.000 0.301 87 H C 2.051 177.350 175.328 -0.049 0.000 1.082 87 H CA 1.328 57.418 56.048 0.070 0.000 1.342 87 H CB 0.049 29.936 29.762 0.208 0.000 1.389 87 H HN 0.515 nan 8.280 nan 0.000 0.511 88 A N 0.746 123.540 122.820 -0.043 0.000 1.929 88 A HA -0.143 4.183 4.320 0.011 0.000 0.216 88 A C 1.635 179.061 177.584 -0.263 0.000 1.176 88 A CA 1.280 53.134 52.037 -0.305 0.000 0.628 88 A CB -0.226 18.597 19.000 -0.295 0.000 0.816 88 A HN 0.414 nan 8.150 nan 0.000 0.444 89 H N -1.864 117.163 119.070 -0.071 0.000 2.648 89 H HA 0.230 4.790 4.556 0.006 0.000 0.265 89 H C 1.577 176.862 175.328 -0.071 0.000 0.961 89 H CA 1.215 57.221 56.048 -0.069 0.000 1.185 89 H CB 0.454 30.198 29.762 -0.031 0.000 1.449 89 H HN 0.662 nan 8.280 nan 0.000 0.523 90 K N 0.301 120.710 120.400 0.015 0.000 2.509 90 K HA 0.150 4.477 4.320 0.011 0.000 0.205 90 K C 1.545 178.107 176.600 -0.062 0.000 1.336 90 K CA 0.056 56.332 56.287 -0.017 0.000 0.912 90 K CB 0.263 32.756 32.500 -0.010 0.000 1.568 90 K HN -0.033 nan 8.250 nan 0.000 0.475 91 L N 1.202 122.359 121.223 -0.109 0.000 2.005 91 L HA 0.065 4.411 4.340 0.011 0.000 0.207 91 L C 0.477 177.308 176.870 -0.065 0.000 1.072 91 L CA 1.072 55.832 54.840 -0.132 0.000 0.744 91 L CB -0.354 41.527 42.059 -0.297 0.000 0.895 91 L HN 0.259 nan 8.230 nan 0.000 0.433 92 R N -0.624 119.825 120.500 -0.085 0.000 3.336 92 R HA -0.125 4.221 4.340 0.011 0.000 0.260 92 R C -0.752 175.594 176.300 0.077 0.000 1.032 92 R CA -0.213 55.814 56.100 -0.121 0.000 0.693 92 R CB -2.176 28.052 30.300 -0.121 0.000 1.134 92 R HN 0.089 nan 8.270 nan 0.000 0.433 93 V N 1.141 121.136 119.914 0.134 0.000 2.555 93 V HA 0.018 4.145 4.120 0.011 0.000 0.286 93 V C 1.157 177.415 176.094 0.273 0.000 1.044 93 V CA -0.234 62.034 62.300 -0.054 0.000 1.026 93 V CB 1.305 32.928 31.823 -0.333 0.000 0.981 93 V HN 0.216 nan 8.190 nan 0.000 0.480 94 D N 6.318 126.865 120.400 0.245 0.000 2.458 94 D HA 0.036 4.683 4.640 0.011 0.000 0.243 94 D C -1.568 174.892 176.300 0.266 0.000 1.146 94 D CA -1.170 53.006 54.000 0.294 0.000 0.877 94 D CB 1.849 42.805 40.800 0.260 0.000 1.176 94 D HN 0.258 nan 8.370 nan 0.000 0.461 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.430 178.838 177.300 0.181 0.000 1.146 95 P CA 0.633 63.828 63.100 0.157 0.000 0.820 95 P CB 0.287 31.962 31.700 -0.043 0.000 0.778 96 V N -0.850 119.131 119.914 0.112 0.000 2.759 96 V HA -0.218 3.909 4.120 0.011 0.000 0.256 96 V C 1.654 177.760 176.094 0.020 0.000 1.080 96 V CA 1.886 64.216 62.300 0.051 0.000 1.101 96 V CB -1.433 30.408 31.823 0.030 0.000 0.698 96 V HN 0.199 nan 8.190 nan 0.000 0.477 97 N N -0.156 118.555 118.700 0.018 0.000 2.396 97 N HA -0.044 4.702 4.740 0.011 0.000 0.180 97 N C 1.520 176.915 175.510 -0.192 0.000 1.028 97 N CA 0.875 53.857 53.050 -0.114 0.000 0.893 97 N CB -0.258 38.125 38.487 -0.174 0.000 0.967 97 N HN 0.416 nan 8.380 nan 0.000 0.440 98 F N 1.553 121.452 119.950 -0.086 0.000 2.171 98 F HA -0.059 4.475 4.527 0.010 0.000 0.300 98 F C 2.060 177.810 175.800 -0.085 0.000 1.090 98 F CA 1.011 58.956 58.000 -0.092 0.000 1.293 98 F CB -0.113 38.811 39.000 -0.128 0.000 1.013 98 F HN -0.047 nan 8.300 nan 0.000 0.486 99 K N 0.240 120.677 120.400 0.061 0.000 2.097 99 K HA -0.139 4.188 4.320 0.011 0.000 0.206 99 K C 1.966 178.533 176.600 -0.054 0.000 1.049 99 K CA 1.302 57.587 56.287 -0.003 0.000 0.933 99 K CB -0.446 32.027 32.500 -0.045 0.000 0.717 99 K HN 0.335 nan 8.250 nan 0.000 0.442 100 L N 0.366 121.491 121.223 -0.163 0.000 2.131 100 L HA -0.128 4.219 4.340 0.011 0.000 0.206 100 L C 2.397 179.236 176.870 -0.052 0.000 1.087 100 L CA 0.313 54.979 54.840 -0.290 0.000 0.767 100 L CB -0.416 41.288 42.059 -0.591 0.000 0.917 100 L HN 0.102 nan 8.230 nan 0.000 0.441 101 L N -0.475 120.711 121.223 -0.061 0.000 2.056 101 L HA -0.119 4.228 4.340 0.011 0.000 0.207 101 L C 2.610 179.500 176.870 0.033 0.000 1.078 101 L CA 1.643 56.466 54.840 -0.029 0.000 0.749 101 L CB -0.519 41.484 42.059 -0.093 0.000 0.901 101 L HN 0.056 nan 8.230 nan 0.000 0.433 102 S N -1.064 114.667 115.700 0.051 0.000 2.359 102 S HA -0.331 4.145 4.470 0.011 0.000 0.223 102 S C 1.987 176.669 174.600 0.138 0.000 1.039 102 S CA 1.719 59.973 58.200 0.090 0.000 1.042 102 S CB -0.661 62.590 63.200 0.085 0.000 0.915 102 S HN 0.791 nan 8.310 nan 0.000 0.439 103 H N 0.336 119.442 119.070 0.059 0.000 2.352 103 H HA -0.077 4.486 4.556 0.011 0.000 0.299 103 H C 2.108 177.495 175.328 0.098 0.000 1.097 103 H CA 1.833 57.938 56.048 0.095 0.000 1.311 103 H CB -0.740 29.080 29.762 0.097 0.000 1.377 103 H HN 0.389 nan 8.280 nan 0.000 0.504 104 C N 0.062 119.359 119.300 -0.005 0.000 2.432 104 C HA -0.045 4.422 4.460 0.011 0.000 0.280 104 C C 2.704 177.645 174.990 -0.083 0.000 1.353 104 C CA 0.368 59.333 59.018 -0.089 0.000 1.766 104 C CB -1.072 26.679 27.740 0.018 0.000 1.924 104 C HN 0.542 nan 8.230 nan 0.000 0.509 105 L N 0.381 121.602 121.223 -0.003 0.000 2.072 105 L HA -0.017 4.329 4.340 0.011 0.000 0.205 105 L C 2.366 179.258 176.870 0.037 0.000 1.079 105 L CA 1.666 56.541 54.840 0.059 0.000 0.752 105 L CB -1.320 40.821 42.059 0.138 0.000 0.906 105 L HN 0.326 nan 8.230 nan 0.000 0.436 106 L N -1.663 119.578 121.223 0.030 0.000 2.042 106 L HA -0.225 4.122 4.340 0.011 0.000 0.210 106 L C 2.481 179.219 176.870 -0.220 0.000 1.076 106 L CA 0.787 55.640 54.840 0.022 0.000 0.749 106 L CB -0.601 41.523 42.059 0.108 0.000 0.893 106 L HN 0.058 nan 8.230 nan 0.000 0.432 107 V N -0.581 119.159 119.914 -0.291 0.000 2.343 107 V HA -0.293 3.834 4.120 0.011 0.000 0.247 107 V C 2.546 178.445 176.094 -0.327 0.000 1.051 107 V CA 2.338 64.423 62.300 -0.358 0.000 1.036 107 V CB -0.707 30.908 31.823 -0.346 0.000 0.654 107 V HN 0.486 nan 8.190 nan 0.000 0.451 108 T N 0.244 114.664 114.554 -0.223 0.000 2.746 108 T HA -0.111 4.246 4.350 0.011 0.000 0.267 108 T C 1.865 176.415 174.700 -0.249 0.000 1.039 108 T CA 1.454 63.442 62.100 -0.188 0.000 1.142 108 T CB -0.241 68.573 68.868 -0.089 0.000 0.866 108 T HN 0.294 nan 8.240 nan 0.000 0.444 109 L N 0.668 121.766 121.223 -0.208 0.000 2.027 109 L HA -0.055 4.291 4.340 0.011 0.000 0.206 109 L C 3.085 179.756 176.870 -0.332 0.000 1.074 109 L CA 1.194 55.932 54.840 -0.170 0.000 0.745 109 L CB -0.723 41.379 42.059 0.071 0.000 0.898 109 L HN 0.231 nan 8.230 nan 0.000 0.433 110 A N 0.137 122.528 122.820 -0.715 0.000 1.917 110 A HA -0.237 4.090 4.320 0.011 0.000 0.219 110 A C 2.426 179.695 177.584 -0.524 0.000 1.182 110 A CA 2.018 53.435 52.037 -1.032 0.000 0.633 110 A CB -0.691 17.492 19.000 -1.362 0.000 0.819 110 A HN 0.439 nan 8.150 nan 0.000 0.448 111 A N -2.392 120.142 122.820 -0.477 0.000 2.067 111 A HA -0.033 4.294 4.320 0.011 0.000 0.217 111 A C 1.894 179.161 177.584 -0.528 0.000 1.156 111 A CA 1.209 52.967 52.037 -0.465 0.000 0.683 111 A CB -0.532 18.164 19.000 -0.508 0.000 0.808 111 A HN 0.658 nan 8.150 nan 0.000 0.455 112 H N -1.535 117.325 119.070 -0.351 0.000 2.654 112 H HA 0.345 4.908 4.556 0.012 0.000 0.264 112 H C -0.125 175.104 175.328 -0.165 0.000 0.954 112 H CA 0.466 56.322 56.048 -0.320 0.000 1.199 112 H CB 0.513 29.877 29.762 -0.663 0.000 1.446 112 H HN 0.289 nan 8.280 nan 0.000 0.516 113 L N 2.072 123.271 121.223 -0.041 0.000 2.625 113 L HA 0.203 4.550 4.340 0.011 0.000 0.255 113 L C -1.875 175.018 176.870 0.037 0.000 1.493 113 L CA -1.259 53.600 54.840 0.032 0.000 0.796 113 L CB 1.726 43.837 42.059 0.086 0.000 1.064 113 L HN -0.093 nan 8.230 nan 0.000 0.516 114 P HA -0.179 nan 4.420 nan 0.000 0.216 114 P C 1.480 178.821 177.300 0.068 0.000 1.150 114 P CA 1.309 64.417 63.100 0.014 0.000 0.837 114 P CB 0.431 32.119 31.700 -0.020 0.000 0.786 115 A N -0.422 122.433 122.820 0.058 0.000 2.016 115 A HA -0.105 4.222 4.320 0.011 0.000 0.217 115 A C 1.952 179.583 177.584 0.078 0.000 1.162 115 A CA 1.249 53.321 52.037 0.059 0.000 0.662 115 A CB -0.821 18.204 19.000 0.042 0.000 0.812 115 A HN 0.089 nan 8.150 nan 0.000 0.450 116 E N -1.501 118.759 120.200 0.100 0.000 2.385 116 E HA 0.128 4.484 4.350 0.011 0.000 0.194 116 E C 0.182 176.866 176.600 0.140 0.000 1.013 116 E CA 0.028 56.491 56.400 0.105 0.000 0.866 116 E CB -0.101 29.663 29.700 0.106 0.000 0.832 116 E HN 0.550 nan 8.360 nan 0.000 0.500 117 F N 2.369 122.330 119.950 0.018 0.000 2.660 117 F HA 0.139 4.673 4.527 0.011 0.000 0.342 117 F C 0.364 176.189 175.800 0.041 0.000 1.195 117 F CA -0.533 57.477 58.000 0.018 0.000 1.300 117 F CB -0.405 38.578 39.000 -0.028 0.000 1.616 117 F HN -0.189 nan 8.300 nan 0.000 0.592 118 T N 0.190 114.722 114.554 -0.037 0.000 2.766 118 T HA 0.224 4.580 4.350 0.011 0.000 0.295 118 T C -1.573 173.051 174.700 -0.127 0.000 1.024 118 T CA -1.441 60.639 62.100 -0.033 0.000 1.018 118 T CB 1.048 69.906 68.868 -0.016 0.000 1.002 118 T HN 0.087 nan 8.240 nan 0.000 0.532 119 P HA -0.069 nan 4.420 nan 0.000 0.215 119 P C 1.719 178.961 177.300 -0.096 0.000 1.157 119 P CA 1.717 64.780 63.100 -0.062 0.000 0.874 119 P CB -0.379 31.304 31.700 -0.028 0.000 0.790 120 A N -0.857 121.920 122.820 -0.071 0.000 1.972 120 A HA -0.139 4.188 4.320 0.011 0.000 0.219 120 A C 2.278 179.819 177.584 -0.071 0.000 1.169 120 A CA 1.733 53.733 52.037 -0.062 0.000 0.635 120 A CB -1.615 17.363 19.000 -0.038 0.000 0.810 120 A HN 0.059 nan 8.150 nan 0.000 0.446 121 V N -0.882 118.973 119.914 -0.099 0.000 2.488 121 V HA -0.218 3.909 4.120 0.011 0.000 0.246 121 V C 2.325 178.317 176.094 -0.169 0.000 1.046 121 V CA 1.939 64.175 62.300 -0.108 0.000 1.053 121 V CB -1.037 30.728 31.823 -0.096 0.000 0.679 121 V HN 0.848 nan 8.190 nan 0.000 0.458 122 H N 0.525 119.290 119.070 -0.509 0.000 2.321 122 H HA -0.176 4.387 4.556 0.011 0.000 0.300 122 H C 2.271 177.481 175.328 -0.197 0.000 1.087 122 H CA 1.398 57.081 56.048 -0.609 0.000 1.319 122 H CB 0.139 29.430 29.762 -0.784 0.000 1.379 122 H HN 0.412 nan 8.280 nan 0.000 0.501 123 A N 0.028 122.806 122.820 -0.070 0.000 1.902 123 A HA -0.158 4.168 4.320 0.011 0.000 0.217 123 A C 2.551 180.144 177.584 0.015 0.000 1.181 123 A CA 1.815 53.817 52.037 -0.058 0.000 0.623 123 A CB -0.612 18.341 19.000 -0.078 0.000 0.818 123 A HN 0.485 nan 8.150 nan 0.000 0.443 124 S N -0.348 115.363 115.700 0.018 0.000 2.395 124 S HA 0.028 4.505 4.470 0.011 0.000 0.225 124 S C 1.789 176.461 174.600 0.120 0.000 1.027 124 S CA 1.060 59.288 58.200 0.047 0.000 0.965 124 S CB -0.346 62.862 63.200 0.013 0.000 0.812 124 S HN 0.490 nan 8.310 nan 0.000 0.482 125 L N 1.182 122.487 121.223 0.137 0.000 2.093 125 L HA -0.135 4.212 4.340 0.011 0.000 0.208 125 L C 2.367 179.398 176.870 0.267 0.000 1.085 125 L CA 1.345 56.331 54.840 0.243 0.000 0.755 125 L CB -0.489 41.714 42.059 0.240 0.000 0.904 125 L HN 0.254 nan 8.230 nan 0.000 0.435 126 D N 0.204 120.733 120.400 0.216 0.000 2.097 126 D HA -0.200 4.447 4.640 0.011 0.000 0.195 126 D C 2.176 178.546 176.300 0.116 0.000 0.989 126 D CA 1.386 55.495 54.000 0.181 0.000 0.827 126 D CB 0.156 41.062 40.800 0.176 0.000 0.966 126 D HN 0.052 nan 8.370 nan 0.000 0.456 127 K N -0.916 119.545 120.400 0.102 0.000 2.063 127 K HA -0.150 4.176 4.320 0.011 0.000 0.208 127 K C 2.048 178.702 176.600 0.090 0.000 1.048 127 K CA 1.027 57.357 56.287 0.072 0.000 0.928 127 K CB -0.336 32.203 32.500 0.064 0.000 0.713 127 K HN 0.203 nan 8.250 nan 0.000 0.442 128 F N 1.727 121.676 119.950 -0.003 0.000 2.075 128 F HA -0.153 4.379 4.527 0.010 0.000 0.297 128 F C 1.703 177.485 175.800 -0.029 0.000 1.113 128 F CA 1.345 59.332 58.000 -0.023 0.000 1.218 128 F CB -0.371 38.616 39.000 -0.023 0.000 0.984 128 F HN -0.117 nan 8.300 nan 0.000 0.472 129 L N 0.065 121.156 121.223 -0.220 0.000 2.131 129 L HA -0.195 4.152 4.340 0.011 0.000 0.210 129 L C 2.759 179.500 176.870 -0.214 0.000 1.092 129 L CA 1.128 55.795 54.840 -0.288 0.000 0.759 129 L CB -1.209 40.829 42.059 -0.035 0.000 0.903 129 L HN 0.298 nan 8.230 nan 0.000 0.435 130 A N -0.851 121.897 122.820 -0.121 0.000 1.930 130 A HA -0.154 4.172 4.320 0.011 0.000 0.217 130 A C 2.509 179.992 177.584 -0.168 0.000 1.175 130 A CA 1.856 53.828 52.037 -0.109 0.000 0.627 130 A CB -0.451 18.515 19.000 -0.056 0.000 0.815 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.464 115.127 115.700 -0.182 0.000 2.383 131 S HA -0.107 4.370 4.470 0.011 0.000 0.227 131 S C 1.895 176.337 174.600 -0.263 0.000 1.026 131 S CA 1.326 59.417 58.200 -0.183 0.000 0.981 131 S CB -0.363 62.767 63.200 -0.116 0.000 0.818 131 S HN 0.338 nan 8.310 nan 0.000 0.472 132 V N 1.610 121.287 119.914 -0.395 0.000 2.295 132 V HA -0.162 3.964 4.120 0.011 0.000 0.246 132 V C 2.433 178.322 176.094 -0.343 0.000 1.049 132 V CA 1.872 63.934 62.300 -0.397 0.000 1.024 132 V CB -0.924 30.575 31.823 -0.539 0.000 0.648 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 S N -0.402 115.106 115.700 -0.321 0.000 2.374 133 S HA -0.247 4.230 4.470 0.011 0.000 0.227 133 S C 2.081 176.360 174.600 -0.534 0.000 1.037 133 S CA 2.102 60.038 58.200 -0.439 0.000 1.024 133 S CB -0.490 62.569 63.200 -0.234 0.000 0.861 133 S HN 0.685 nan 8.310 nan 0.000 0.456 134 T N 1.956 116.297 114.554 -0.356 0.000 2.684 134 T HA -0.078 4.279 4.350 0.011 0.000 0.267 134 T C 1.915 176.424 174.700 -0.317 0.000 1.036 134 T CA 1.342 63.257 62.100 -0.309 0.000 1.148 134 T CB -0.414 68.331 68.868 -0.205 0.000 0.863 134 T HN 0.193 nan 8.240 nan 0.000 0.436 135 V N 1.446 121.190 119.914 -0.284 0.000 2.343 135 V HA -0.084 4.043 4.120 0.011 0.000 0.247 135 V C 2.388 178.313 176.094 -0.283 0.000 1.051 135 V CA 1.412 63.569 62.300 -0.237 0.000 1.036 135 V CB -0.596 31.113 31.823 -0.191 0.000 0.654 135 V HN 0.465 nan 8.190 nan 0.000 0.451 136 L N 0.533 121.511 121.223 -0.408 0.000 2.376 136 L HA -0.065 4.281 4.340 0.011 0.000 0.219 136 L C 2.164 178.758 176.870 -0.461 0.000 1.133 136 L CA 1.667 56.233 54.840 -0.458 0.000 0.816 136 L CB -0.689 40.962 42.059 -0.680 0.000 0.933 136 L HN 0.565 nan 8.230 nan 0.000 0.449 137 T N -5.333 108.845 114.554 -0.627 0.000 3.092 137 T HA 0.044 4.400 4.350 0.011 0.000 0.258 137 T C 1.699 176.129 174.700 -0.450 0.000 1.031 137 T CA 0.370 61.977 62.100 -0.821 0.000 0.925 137 T CB 0.147 68.369 68.868 -1.078 0.000 1.036 137 T HN 0.281 nan 8.240 nan 0.000 0.544 138 S N 2.006 117.552 115.700 -0.256 0.000 2.447 138 S HA 0.024 4.501 4.470 0.011 0.000 0.233 138 S C 1.446 176.018 174.600 -0.047 0.000 1.006 138 S CA 0.258 58.370 58.200 -0.146 0.000 0.957 138 S CB -0.427 62.699 63.200 -0.123 0.000 0.773 138 S HN 0.574 nan 8.310 nan 0.000 0.507 139 K N -0.382 120.028 120.400 0.017 0.000 2.514 139 K HA 0.284 4.611 4.320 0.011 0.000 0.207 139 K C 0.177 176.880 176.600 0.172 0.000 1.035 139 K CA -0.303 56.025 56.287 0.067 0.000 1.113 139 K CB 0.065 32.566 32.500 0.003 0.000 0.846 139 K HN 0.184 nan 8.250 nan 0.000 0.491 140 Y N 2.008 122.284 120.300 -0.041 0.000 2.274 140 Y HA -0.156 4.399 4.550 0.009 0.000 0.290 140 Y C 1.022 176.940 175.900 0.031 0.000 1.145 140 Y CA 0.839 58.936 58.100 -0.004 0.000 1.203 140 Y CB 0.052 38.505 38.460 -0.011 0.000 0.984 140 Y HN 0.164 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.604 120.500 0.173 0.000 2.786 141 R HA 0.000 4.347 4.340 0.011 0.000 0.208 141 R CA 0.000 56.165 56.100 0.108 0.000 0.921 141 R CB 0.000 30.358 30.300 0.097 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535