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 1vwt_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPWNFKL 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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 3.454 124.694 121.223 0.028 0.000 2.278 2 L HA 0.610 4.954 4.340 0.008 0.000 0.287 2 L C 1.016 177.900 176.870 0.024 0.000 1.072 2 L CA 0.065 54.928 54.840 0.039 0.000 0.819 2 L CB 1.382 43.482 42.059 0.069 0.000 1.176 2 L HN 1.020 nan 8.230 nan 0.000 0.435 3 S N 3.108 118.818 115.700 0.017 0.000 2.614 3 S HA 0.315 4.790 4.470 0.008 0.000 0.265 3 S C -1.822 172.782 174.600 0.006 0.000 1.303 3 S CA -1.181 57.024 58.200 0.009 0.000 1.000 3 S CB 1.042 64.245 63.200 0.005 0.000 0.935 3 S HN 0.364 nan 8.310 nan 0.000 0.551 4 P HA -0.084 nan 4.420 nan 0.000 0.216 4 P C 1.523 178.821 177.300 -0.004 0.000 1.150 4 P CA 1.963 65.062 63.100 -0.001 0.000 0.843 4 P CB -0.271 31.428 31.700 -0.001 0.000 0.787 5 A N -0.315 122.503 122.820 -0.003 0.000 1.930 5 A HA -0.207 4.118 4.320 0.008 0.000 0.217 5 A C 2.050 179.631 177.584 -0.005 0.000 1.175 5 A CA 1.902 53.937 52.037 -0.005 0.000 0.627 5 A CB -1.322 17.675 19.000 -0.004 0.000 0.815 5 A HN 0.085 nan 8.150 nan 0.000 0.443 6 D N -0.127 120.272 120.400 -0.001 0.000 2.097 6 D HA -0.122 4.522 4.640 0.008 0.000 0.195 6 D C 1.920 178.210 176.300 -0.016 0.000 0.989 6 D CA 1.336 55.338 54.000 0.003 0.000 0.827 6 D CB -0.238 40.575 40.800 0.022 0.000 0.966 6 D HN 0.470 nan 8.370 nan 0.000 0.456 7 K N -0.001 120.388 120.400 -0.018 0.000 2.097 7 K HA -0.069 4.255 4.320 0.008 0.000 0.206 7 K C 2.155 178.723 176.600 -0.053 0.000 1.049 7 K CA 1.129 57.389 56.287 -0.045 0.000 0.933 7 K CB -0.099 32.386 32.500 -0.024 0.000 0.717 7 K HN 0.058 nan 8.250 nan 0.000 0.442 8 T N 1.341 115.878 114.554 -0.029 0.000 2.777 8 T HA -0.089 4.266 4.350 0.008 0.000 0.266 8 T C 1.562 176.251 174.700 -0.018 0.000 1.040 8 T CA 1.215 63.303 62.100 -0.020 0.000 1.141 8 T CB -0.214 68.648 68.868 -0.010 0.000 0.868 8 T HN 0.186 nan 8.240 nan 0.000 0.444 9 N N 0.934 119.624 118.700 -0.016 0.000 2.084 9 N HA -0.060 4.685 4.740 0.008 0.000 0.190 9 N C 1.983 177.488 175.510 -0.007 0.000 1.030 9 N CA 0.775 53.824 53.050 -0.003 0.000 0.849 9 N CB -0.779 37.709 38.487 0.001 0.000 1.012 9 N HN 0.192 nan 8.380 nan 0.000 0.423 10 V N 1.523 121.396 119.914 -0.068 0.000 2.295 10 V HA -0.196 3.929 4.120 0.008 0.000 0.246 10 V C 2.202 178.241 176.094 -0.091 0.000 1.049 10 V CA 1.503 63.707 62.300 -0.159 0.000 1.024 10 V CB -0.363 31.178 31.823 -0.470 0.000 0.648 10 V HN 0.299 nan 8.190 nan 0.000 0.447 11 K N 0.081 120.431 120.400 -0.083 0.000 2.057 11 K HA -0.132 4.193 4.320 0.008 0.000 0.207 11 K C 2.313 178.946 176.600 0.056 0.000 1.049 11 K CA 1.472 57.753 56.287 -0.010 0.000 0.931 11 K CB -0.415 32.069 32.500 -0.027 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.440 12 A N 1.454 124.296 122.820 0.037 0.000 1.877 12 A HA -0.127 4.198 4.320 0.008 0.000 0.216 12 A C 2.373 180.005 177.584 0.079 0.000 1.186 12 A CA 1.907 53.973 52.037 0.048 0.000 0.620 12 A CB -0.767 18.253 19.000 0.034 0.000 0.822 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 A N -1.773 121.111 122.820 0.106 0.000 1.902 13 A HA -0.184 4.140 4.320 0.008 0.000 0.217 13 A C 2.158 179.850 177.584 0.181 0.000 1.181 13 A CA 1.308 53.434 52.037 0.148 0.000 0.623 13 A CB -0.854 18.261 19.000 0.192 0.000 0.818 13 A HN 0.821 nan 8.150 nan 0.000 0.443 14 W N 0.525 121.820 121.300 -0.009 0.000 2.436 14 W HA -0.088 4.575 4.660 0.005 0.000 0.284 14 W C 2.146 178.669 176.519 0.007 0.000 1.225 14 W CA 1.107 58.451 57.345 -0.001 0.000 1.271 14 W CB -0.221 29.206 29.460 -0.056 0.000 1.114 14 W HN 0.431 nan 8.180 nan 0.000 0.559 15 G N 0.574 109.442 108.800 0.113 0.000 2.432 15 G HA2 -0.275 3.690 3.960 0.008 0.000 0.219 15 G HA3 -0.275 3.690 3.960 0.008 0.000 0.219 15 G C 1.625 176.505 174.900 -0.034 0.000 1.135 15 G CA 0.659 45.777 45.100 0.030 0.000 0.767 15 G HN 0.017 nan 8.290 nan 0.000 0.550 16 K N 0.277 120.667 120.400 -0.016 0.000 2.148 16 K HA 0.039 4.364 4.320 0.008 0.000 0.204 16 K C 2.643 179.214 176.600 -0.048 0.000 1.050 16 K CA 0.527 56.808 56.287 -0.010 0.000 0.942 16 K CB -0.410 32.108 32.500 0.029 0.000 0.724 16 K HN 0.263 nan 8.250 nan 0.000 0.446 17 V N 0.353 120.163 119.914 -0.172 0.000 2.295 17 V HA -0.197 3.927 4.120 0.008 0.000 0.246 17 V C 1.843 177.757 176.094 -0.299 0.000 1.049 17 V CA 1.685 63.819 62.300 -0.277 0.000 1.024 17 V CB -1.059 30.306 31.823 -0.763 0.000 0.648 17 V HN 0.638 nan 8.190 nan 0.000 0.447 18 G N 0.290 108.900 108.800 -0.317 0.000 2.672 18 G HA2 -0.382 3.582 3.960 0.008 0.000 0.324 18 G HA3 -0.382 3.582 3.960 0.008 0.000 0.324 18 G C 1.087 175.806 174.900 -0.301 0.000 1.286 18 G CA 0.837 45.792 45.100 -0.241 0.000 1.004 18 G HN 1.229 nan 8.290 nan 0.000 0.548 19 A N -0.846 121.774 122.820 -0.334 0.000 2.239 19 A HA 0.322 4.647 4.320 0.008 0.000 0.209 19 A C 1.694 178.953 177.584 -0.542 0.000 1.171 19 A CA 1.911 53.713 52.037 -0.393 0.000 0.768 19 A CB -0.440 18.332 19.000 -0.379 0.000 0.790 19 A HN 0.767 nan 8.150 nan 0.000 0.478 20 H N -1.506 117.274 119.070 -0.484 0.000 2.575 20 H HA 0.350 4.911 4.556 0.008 0.000 0.267 20 H C 2.238 176.991 175.328 -0.958 0.000 0.966 20 H CA 0.417 55.997 56.048 -0.780 0.000 1.165 20 H CB 0.267 29.348 29.762 -1.135 0.000 1.433 20 H HN 0.498 nan 8.280 nan 0.000 0.544 21 A N 0.836 123.306 122.820 -0.583 0.000 1.915 21 A HA -0.263 4.062 4.320 0.008 0.000 0.220 21 A C 2.639 180.108 177.584 -0.191 0.000 1.198 21 A CA 2.031 53.826 52.037 -0.403 0.000 0.647 21 A CB -1.367 17.479 19.000 -0.257 0.000 0.825 21 A HN 0.538 nan 8.150 nan 0.000 0.456 22 G N -0.777 107.929 108.800 -0.157 0.000 2.446 22 G HA2 -0.288 3.677 3.960 0.008 0.000 0.217 22 G HA3 -0.288 3.677 3.960 0.008 0.000 0.217 22 G C 1.499 176.367 174.900 -0.053 0.000 1.168 22 G CA 1.186 46.246 45.100 -0.067 0.000 0.771 22 G HN 0.742 nan 8.290 nan 0.000 0.551 23 E N -0.736 119.394 120.200 -0.116 0.000 2.153 23 E HA -0.157 4.197 4.350 0.008 0.000 0.194 23 E C 2.022 178.675 176.600 0.089 0.000 0.988 23 E CA 0.737 57.116 56.400 -0.035 0.000 0.811 23 E CB -0.204 29.459 29.700 -0.060 0.000 0.746 23 E HN 0.497 nan 8.360 nan 0.000 0.466 24 Y N 0.176 120.401 120.300 -0.125 0.000 2.337 24 Y HA 0.110 4.666 4.550 0.010 0.000 0.293 24 Y C 2.513 178.382 175.900 -0.052 0.000 1.123 24 Y CA 0.860 58.867 58.100 -0.155 0.000 1.201 24 Y CB -1.087 37.234 38.460 -0.231 0.000 1.011 24 Y HN 0.161 nan 8.280 nan 0.000 0.545 25 G N -0.184 108.698 108.800 0.137 0.000 2.418 25 G HA2 -0.199 3.766 3.960 0.008 0.000 0.217 25 G HA3 -0.199 3.766 3.960 0.008 0.000 0.217 25 G C 1.969 176.910 174.900 0.068 0.000 1.158 25 G CA 1.160 46.320 45.100 0.100 0.000 0.771 25 G HN 0.428 nan 8.290 nan 0.000 0.545 26 A N 0.629 123.494 122.820 0.074 0.000 1.902 26 A HA -0.031 4.294 4.320 0.008 0.000 0.217 26 A C 2.153 179.783 177.584 0.077 0.000 1.181 26 A CA 2.026 54.112 52.037 0.082 0.000 0.623 26 A CB -0.474 18.572 19.000 0.077 0.000 0.818 26 A HN 0.481 nan 8.150 nan 0.000 0.443 27 E N -0.116 120.135 120.200 0.085 0.000 2.077 27 E HA -0.135 4.220 4.350 0.008 0.000 0.193 27 E C 2.160 178.771 176.600 0.018 0.000 0.989 27 E CA 1.027 57.472 56.400 0.076 0.000 0.800 27 E CB -0.267 29.491 29.700 0.097 0.000 0.746 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 1.109 123.930 122.820 0.002 0.000 1.908 28 A HA -0.189 4.136 4.320 0.008 0.000 0.218 28 A C 2.208 179.718 177.584 -0.125 0.000 1.181 28 A CA 1.344 53.352 52.037 -0.049 0.000 0.627 28 A CB -0.710 18.278 19.000 -0.019 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.445 29 L N -1.041 120.095 121.223 -0.145 0.000 2.027 29 L HA -0.203 4.141 4.340 0.008 0.000 0.206 29 L C 2.688 179.303 176.870 -0.425 0.000 1.074 29 L CA 1.868 56.477 54.840 -0.386 0.000 0.745 29 L CB -0.526 41.417 42.059 -0.194 0.000 0.898 29 L HN 0.635 nan 8.230 nan 0.000 0.433 30 E N 0.416 120.583 120.200 -0.056 0.000 2.077 30 E HA -0.244 4.111 4.350 0.008 0.000 0.193 30 E C 2.341 178.949 176.600 0.014 0.000 0.989 30 E CA 1.158 57.617 56.400 0.099 0.000 0.800 30 E CB 0.088 29.880 29.700 0.153 0.000 0.746 30 E HN 0.327 nan 8.360 nan 0.000 0.452 31 R N -0.073 120.398 120.500 -0.049 0.000 2.081 31 R HA -0.117 4.227 4.340 0.008 0.000 0.235 31 R C 2.568 178.826 176.300 -0.070 0.000 1.131 31 R CA 1.729 57.793 56.100 -0.060 0.000 0.960 31 R CB -0.339 29.918 30.300 -0.072 0.000 0.856 31 R HN 0.355 nan 8.270 nan 0.000 0.436 32 M N 0.051 119.573 119.600 -0.130 0.000 2.086 32 M HA -0.167 4.318 4.480 0.008 0.000 0.261 32 M C 1.419 177.705 176.300 -0.023 0.000 1.067 32 M CA 1.793 57.056 55.300 -0.062 0.000 1.116 32 M CB -0.047 32.390 32.600 -0.271 0.000 1.348 32 M HN 0.010 nan 8.290 nan 0.000 0.407 33 F N 0.672 120.647 119.950 0.041 0.000 2.171 33 F HA -0.175 4.358 4.527 0.010 0.000 0.300 33 F C 2.101 177.910 175.800 0.017 0.000 1.090 33 F CA 1.228 59.245 58.000 0.029 0.000 1.293 33 F CB -1.035 37.956 39.000 -0.015 0.000 1.013 33 F HN 0.167 nan 8.300 nan 0.000 0.486 34 L N -1.581 119.728 121.223 0.144 0.000 2.131 34 L HA -0.114 4.231 4.340 0.008 0.000 0.206 34 L C 2.352 179.181 176.870 -0.069 0.000 1.087 34 L CA 1.010 55.876 54.840 0.042 0.000 0.767 34 L CB -0.665 41.401 42.059 0.011 0.000 0.917 34 L HN 0.023 nan 8.230 nan 0.000 0.441 35 S N -0.683 114.898 115.700 -0.198 0.000 2.406 35 S HA 0.055 4.530 4.470 0.008 0.000 0.224 35 S C 0.301 174.444 174.600 -0.763 0.000 1.030 35 S CA 0.743 58.610 58.200 -0.555 0.000 0.958 35 S CB 0.080 62.775 63.200 -0.842 0.000 0.811 35 S HN 0.180 nan 8.310 nan 0.000 0.489 36 F N 1.377 121.379 119.950 0.087 0.000 2.550 36 F HA 0.385 4.914 4.527 0.003 0.000 0.348 36 F C -2.036 173.855 175.800 0.150 0.000 1.219 36 F CA -2.577 55.491 58.000 0.112 0.000 1.203 36 F CB 1.030 40.081 39.000 0.086 0.000 1.436 36 F HN -0.047 nan 8.300 nan 0.000 0.541 37 P HA -0.214 nan 4.420 nan 0.000 0.218 37 P C 1.595 179.037 177.300 0.237 0.000 1.146 37 P CA 1.829 65.055 63.100 0.210 0.000 0.813 37 P CB -0.209 31.571 31.700 0.133 0.000 0.778 38 T N -2.937 111.774 114.554 0.262 0.000 2.962 38 T HA -0.123 4.231 4.350 0.008 0.000 0.270 38 T C 1.722 176.609 174.700 0.311 0.000 1.088 38 T CA 1.888 64.136 62.100 0.247 0.000 1.127 38 T CB -1.788 67.234 68.868 0.257 0.000 0.883 38 T HN 0.271 nan 8.240 nan 0.000 0.493 39 T N -0.033 114.752 114.554 0.385 0.000 3.007 39 T HA 0.057 4.411 4.350 0.008 0.000 0.270 39 T C 1.745 176.811 174.700 0.610 0.000 1.107 39 T CA 0.590 62.984 62.100 0.490 0.000 1.118 39 T CB -0.473 68.616 68.868 0.369 0.000 0.889 39 T HN 0.443 nan 8.240 nan 0.000 0.506 40 K N 1.318 121.982 120.400 0.439 0.000 2.362 40 K HA -0.036 4.289 4.320 0.008 0.000 0.200 40 K C 2.525 179.248 176.600 0.203 0.000 1.046 40 K CA 1.407 57.850 56.287 0.259 0.000 0.952 40 K CB -0.367 32.182 32.500 0.082 0.000 0.753 40 K HN 0.682 nan 8.250 nan 0.000 0.466 41 T N -1.839 112.805 114.554 0.150 0.000 2.977 41 T HA -0.153 4.201 4.350 0.008 0.000 0.271 41 T C 1.418 176.012 174.700 -0.177 0.000 1.105 41 T CA 0.913 62.977 62.100 -0.060 0.000 1.116 41 T CB -0.291 68.457 68.868 -0.199 0.000 0.878 41 T HN 0.207 nan 8.240 nan 0.000 0.509 42 Y N -0.129 120.235 120.300 0.107 0.000 2.466 42 Y HA 0.436 4.991 4.550 0.008 0.000 0.272 42 Y C 0.348 176.013 175.900 -0.392 0.000 1.169 42 Y CA -0.870 57.154 58.100 -0.127 0.000 1.285 42 Y CB 0.207 38.550 38.460 -0.195 0.000 1.078 42 Y HN 0.226 nan 8.280 nan 0.000 0.523 43 F N 0.206 120.153 119.950 -0.004 0.000 2.623 43 F HA 0.345 4.876 4.527 0.007 0.000 0.361 43 F C -1.855 173.870 175.800 -0.125 0.000 1.469 43 F CA -2.310 55.536 58.000 -0.257 0.000 1.126 43 F CB 0.590 39.199 39.000 -0.652 0.000 1.221 43 F HN -0.121 nan 8.300 nan 0.000 0.536 44 P HA -0.166 nan 4.420 nan 0.000 0.226 44 P C 1.116 178.539 177.300 0.206 0.000 1.153 44 P CA 1.485 64.670 63.100 0.142 0.000 0.777 44 P CB -0.142 31.613 31.700 0.091 0.000 0.794 45 H N -2.956 116.183 119.070 0.115 0.000 2.539 45 H HA 0.216 4.777 4.556 0.008 0.000 0.267 45 H C -0.001 175.528 175.328 0.334 0.000 0.982 45 H CA -0.610 55.545 56.048 0.177 0.000 1.146 45 H CB -0.800 29.058 29.762 0.160 0.000 1.382 45 H HN 0.005 nan 8.280 nan 0.000 0.577 46 F N 1.926 121.706 119.950 -0.282 0.000 2.432 46 F HA 0.252 4.783 4.527 0.008 0.000 0.329 46 F C 0.363 176.074 175.800 -0.148 0.000 1.076 46 F CA -1.651 56.201 58.000 -0.247 0.000 1.018 46 F CB 1.464 40.301 39.000 -0.272 0.000 1.201 46 F HN -0.016 nan 8.300 nan 0.000 0.489 47 D N 2.825 123.210 120.400 -0.025 0.000 2.347 47 D HA 0.210 4.854 4.640 0.008 0.000 0.235 47 D C 0.173 176.452 176.300 -0.036 0.000 1.149 47 D CA 0.062 54.038 54.000 -0.039 0.000 0.850 47 D CB 0.502 41.260 40.800 -0.070 0.000 1.061 47 D HN 0.488 nan 8.370 nan 0.000 0.487 48 L N 2.630 123.822 121.223 -0.052 0.000 2.653 48 L HA 0.104 4.449 4.340 0.008 0.000 0.231 48 L C 1.026 177.886 176.870 -0.017 0.000 1.153 48 L CA -0.312 54.471 54.840 -0.095 0.000 0.933 48 L CB -0.373 41.521 42.059 -0.274 0.000 1.175 48 L HN 0.297 nan 8.230 nan 0.000 0.473 49 S N -1.800 113.900 115.700 0.001 0.000 2.584 49 S HA 0.023 4.497 4.470 0.008 0.000 0.270 49 S C 0.053 174.696 174.600 0.071 0.000 1.346 49 S CA -0.535 57.688 58.200 0.039 0.000 1.018 49 S CB 0.540 63.753 63.200 0.023 0.000 0.899 49 S HN 0.307 nan 8.310 nan 0.000 0.542 50 H N 0.547 119.630 119.070 0.020 0.000 2.964 50 H HA 0.402 4.963 4.556 0.008 0.000 0.328 50 H C 1.524 176.865 175.328 0.021 0.000 1.030 50 H CA 1.406 57.471 56.048 0.029 0.000 1.445 50 H CB -0.170 29.607 29.762 0.024 0.000 1.449 50 H HN 1.145 nan 8.280 nan 0.000 0.581 51 G N 2.958 111.412 108.800 -0.577 0.000 2.195 51 G HA2 -0.312 3.652 3.960 0.008 0.000 0.246 51 G HA3 -0.312 3.652 3.960 0.008 0.000 0.246 51 G C 0.504 175.298 174.900 -0.177 0.000 0.984 51 G CA 0.338 45.182 45.100 -0.426 0.000 0.633 51 G HN 0.928 nan 8.290 nan 0.000 0.525 52 S N 0.687 116.321 115.700 -0.109 0.000 2.575 52 S HA 0.442 4.917 4.470 0.008 0.000 0.295 52 S C 1.855 176.412 174.600 -0.072 0.000 1.267 52 S CA 0.823 58.977 58.200 -0.075 0.000 1.074 52 S CB 0.789 63.958 63.200 -0.052 0.000 0.829 52 S HN 1.693 nan 8.310 nan 0.000 0.497 53 A N 4.727 127.497 122.820 -0.083 0.000 2.067 53 A HA -0.060 4.264 4.320 0.008 0.000 0.219 53 A C 2.131 179.661 177.584 -0.089 0.000 1.158 53 A CA 1.211 53.206 52.037 -0.071 0.000 0.661 53 A CB -0.389 18.571 19.000 -0.068 0.000 0.801 53 A HN 0.943 nan 8.150 nan 0.000 0.452 54 Q N -0.628 119.069 119.800 -0.172 0.000 2.046 54 Q HA -0.095 4.249 4.340 0.008 0.000 0.200 54 Q C 2.117 178.038 176.000 -0.132 0.000 0.975 54 Q CA 1.612 57.207 55.803 -0.347 0.000 0.836 54 Q CB -0.235 28.057 28.738 -0.743 0.000 0.896 54 Q HN 0.493 nan 8.270 nan 0.000 0.428 55 V N 0.993 120.919 119.914 0.020 0.000 2.358 55 V HA -0.259 3.865 4.120 0.008 0.000 0.246 55 V C 2.063 178.270 176.094 0.188 0.000 1.047 55 V CA 1.732 64.173 62.300 0.236 0.000 1.035 55 V CB -0.361 31.588 31.823 0.211 0.000 0.658 55 V HN 0.244 nan 8.190 nan 0.000 0.452 56 K N 0.304 120.754 120.400 0.084 0.000 2.026 56 K HA -0.114 4.211 4.320 0.008 0.000 0.208 56 K C 2.206 178.852 176.600 0.076 0.000 1.048 56 K CA 1.590 57.912 56.287 0.060 0.000 0.929 56 K CB -0.800 31.706 32.500 0.010 0.000 0.713 56 K HN 0.519 nan 8.250 nan 0.000 0.439 57 G N -0.639 108.204 108.800 0.072 0.000 2.418 57 G HA2 -0.302 3.663 3.960 0.008 0.000 0.217 57 G HA3 -0.302 3.663 3.960 0.008 0.000 0.217 57 G C 1.350 176.353 174.900 0.171 0.000 1.158 57 G CA 1.262 46.415 45.100 0.088 0.000 0.771 57 G HN 0.373 nan 8.290 nan 0.000 0.545 58 H N 0.667 119.837 119.070 0.168 0.000 2.395 58 H HA 0.061 4.621 4.556 0.007 0.000 0.299 58 H C 2.656 178.098 175.328 0.191 0.000 1.070 58 H CA 1.611 57.815 56.048 0.260 0.000 1.356 58 H CB -0.473 29.573 29.762 0.474 0.000 1.401 58 H HN 0.221 nan 8.280 nan 0.000 0.524 59 G N 0.326 109.202 108.800 0.126 0.000 2.422 59 G HA2 -0.349 3.616 3.960 0.008 0.000 0.218 59 G HA3 -0.349 3.616 3.960 0.008 0.000 0.218 59 G C 1.732 176.642 174.900 0.016 0.000 1.146 59 G CA 0.991 46.118 45.100 0.044 0.000 0.769 59 G HN 0.483 nan 8.290 nan 0.000 0.547 60 K N 0.585 121.003 120.400 0.031 0.000 2.148 60 K HA 0.021 4.346 4.320 0.008 0.000 0.204 60 K C 2.327 178.944 176.600 0.028 0.000 1.050 60 K CA 1.290 57.593 56.287 0.026 0.000 0.942 60 K CB -0.158 32.355 32.500 0.023 0.000 0.724 60 K HN 0.240 nan 8.250 nan 0.000 0.446 61 K N 0.007 120.412 120.400 0.009 0.000 2.097 61 K HA -0.049 4.276 4.320 0.008 0.000 0.205 61 K C 1.937 178.533 176.600 -0.007 0.000 1.050 61 K CA 1.229 57.523 56.287 0.012 0.000 0.938 61 K CB 0.033 32.548 32.500 0.026 0.000 0.718 61 K HN -0.040 nan 8.250 nan 0.000 0.442 62 V N 1.302 121.166 119.914 -0.083 0.000 2.343 62 V HA -0.253 3.871 4.120 0.008 0.000 0.247 62 V C 2.297 178.433 176.094 0.071 0.000 1.051 62 V CA 2.075 64.354 62.300 -0.035 0.000 1.036 62 V CB -0.575 31.200 31.823 -0.080 0.000 0.654 62 V HN 0.357 nan 8.190 nan 0.000 0.451 63 A N -0.219 122.667 122.820 0.111 0.000 1.902 63 A HA -0.245 4.080 4.320 0.008 0.000 0.217 63 A C 1.985 179.721 177.584 0.252 0.000 1.181 63 A CA 1.986 54.167 52.037 0.240 0.000 0.623 63 A CB -0.619 18.489 19.000 0.180 0.000 0.818 63 A HN 0.530 nan 8.150 nan 0.000 0.443 64 D N 0.049 120.539 120.400 0.151 0.000 2.144 64 D HA -0.038 4.606 4.640 0.008 0.000 0.199 64 D C 2.179 178.559 176.300 0.134 0.000 0.984 64 D CA 1.419 55.504 54.000 0.141 0.000 0.834 64 D CB -0.346 40.509 40.800 0.092 0.000 0.955 64 D HN 0.433 nan 8.370 nan 0.000 0.465 65 A N 0.507 123.390 122.820 0.105 0.000 1.898 65 A HA -0.112 4.212 4.320 0.008 0.000 0.216 65 A C 2.028 179.648 177.584 0.061 0.000 1.181 65 A CA 0.751 52.835 52.037 0.079 0.000 0.620 65 A CB -0.448 18.591 19.000 0.064 0.000 0.819 65 A HN 0.126 nan 8.150 nan 0.000 0.442 66 L N -0.056 121.202 121.223 0.058 0.000 2.093 66 L HA -0.095 4.250 4.340 0.008 0.000 0.208 66 L C 2.612 179.404 176.870 -0.130 0.000 1.085 66 L CA 2.261 57.064 54.840 -0.062 0.000 0.755 66 L CB -1.685 40.309 42.059 -0.108 0.000 0.904 66 L HN 0.360 nan 8.230 nan 0.000 0.435 67 T N -0.679 113.948 114.554 0.122 0.000 2.777 67 T HA -0.172 4.183 4.350 0.008 0.000 0.266 67 T C 1.730 176.501 174.700 0.118 0.000 1.040 67 T CA 1.474 63.712 62.100 0.230 0.000 1.141 67 T CB -0.201 68.905 68.868 0.396 0.000 0.868 67 T HN 0.291 nan 8.240 nan 0.000 0.444 68 N N 1.517 120.299 118.700 0.136 0.000 2.166 68 N HA -0.023 4.722 4.740 0.008 0.000 0.186 68 N C 1.873 177.522 175.510 0.232 0.000 1.019 68 N CA 1.457 54.623 53.050 0.193 0.000 0.856 68 N CB -0.425 38.151 38.487 0.149 0.000 0.993 68 N HN 0.342 nan 8.380 nan 0.000 0.426 69 A N -0.105 122.792 122.820 0.129 0.000 1.930 69 A HA -0.032 4.292 4.320 0.008 0.000 0.217 69 A C 2.392 180.085 177.584 0.181 0.000 1.175 69 A CA 1.493 53.619 52.037 0.148 0.000 0.627 69 A CB -0.771 18.281 19.000 0.087 0.000 0.815 69 A HN 0.180 nan 8.150 nan 0.000 0.443 70 V N -0.217 119.723 119.914 0.043 0.000 2.358 70 V HA -0.204 3.920 4.120 0.008 0.000 0.246 70 V C 3.001 179.054 176.094 -0.069 0.000 1.047 70 V CA 1.786 64.007 62.300 -0.133 0.000 1.035 70 V CB -1.113 30.496 31.823 -0.357 0.000 0.658 70 V HN 0.591 nan 8.190 nan 0.000 0.452 71 A N -1.293 121.497 122.820 -0.050 0.000 2.019 71 A HA -0.165 4.160 4.320 0.008 0.000 0.219 71 A C 1.547 178.910 177.584 -0.368 0.000 1.164 71 A CA 1.257 53.179 52.037 -0.192 0.000 0.644 71 A CB -0.450 18.416 19.000 -0.222 0.000 0.805 71 A HN 0.730 nan 8.150 nan 0.000 0.449 72 H N -1.401 117.683 119.070 0.023 0.000 2.528 72 H HA 0.205 4.766 4.556 0.007 0.000 0.256 72 H C 1.125 176.474 175.328 0.036 0.000 1.204 72 H CA 0.048 56.111 56.048 0.025 0.000 0.955 72 H CB 0.252 30.028 29.762 0.023 0.000 1.817 72 H HN 0.204 nan 8.280 nan 0.000 0.579 73 V N 0.637 120.611 119.914 0.100 0.000 2.660 73 V HA -0.191 3.933 4.120 0.008 0.000 0.257 73 V C 1.029 177.178 176.094 0.092 0.000 1.088 73 V CA 1.948 64.318 62.300 0.117 0.000 1.106 73 V CB 0.020 31.879 31.823 0.060 0.000 0.686 73 V HN 0.419 nan 8.190 nan 0.000 0.481 74 D N -0.477 119.966 120.400 0.072 0.000 2.427 74 D HA 0.165 4.809 4.640 0.008 0.000 0.224 74 D C 0.089 176.425 176.300 0.060 0.000 1.157 74 D CA 0.331 54.364 54.000 0.054 0.000 0.828 74 D CB 0.524 41.346 40.800 0.037 0.000 0.974 74 D HN 0.558 nan 8.370 nan 0.000 0.498 75 D N -0.390 120.058 120.400 0.080 0.000 3.486 75 D HA 0.079 4.724 4.640 0.008 0.000 0.294 75 D C 1.478 177.806 176.300 0.047 0.000 1.593 75 D CA -0.038 54.000 54.000 0.063 0.000 0.776 75 D CB 0.091 40.944 40.800 0.088 0.000 1.353 75 D HN -0.157 nan 8.370 nan 0.000 0.608 76 M N -0.022 119.603 119.600 0.042 0.000 2.117 76 M HA -0.004 4.480 4.480 0.008 0.000 0.262 76 M C -0.848 175.439 176.300 -0.023 0.000 1.065 76 M CA 1.648 56.956 55.300 0.013 0.000 1.114 76 M CB -1.193 31.404 32.600 -0.005 0.000 1.361 76 M HN 0.091 nan 8.290 nan 0.000 0.408 77 P HA -0.163 nan 4.420 nan 0.000 0.215 77 P C 0.925 178.209 177.300 -0.027 0.000 1.157 77 P CA 1.527 64.609 63.100 -0.030 0.000 0.874 77 P CB -0.188 31.499 31.700 -0.023 0.000 0.790 78 N N -0.601 118.082 118.700 -0.028 0.000 2.171 78 N HA -0.091 4.654 4.740 0.008 0.000 0.184 78 N C 1.644 177.113 175.510 -0.069 0.000 1.021 78 N CA 1.343 54.370 53.050 -0.038 0.000 0.854 78 N CB -0.848 37.618 38.487 -0.035 0.000 0.994 78 N HN -0.073 nan 8.380 nan 0.000 0.426 79 A N 0.071 122.827 122.820 -0.106 0.000 1.972 79 A HA 0.012 4.337 4.320 0.008 0.000 0.219 79 A C 1.737 179.270 177.584 -0.085 0.000 1.169 79 A CA 0.931 52.863 52.037 -0.175 0.000 0.635 79 A CB -0.459 18.385 19.000 -0.260 0.000 0.810 79 A HN 0.380 nan 8.150 nan 0.000 0.446 80 L N -0.947 120.247 121.223 -0.048 0.000 2.769 80 L HA 0.128 4.473 4.340 0.008 0.000 0.240 80 L C 2.140 179.010 176.870 -0.000 0.000 1.163 80 L CA 0.211 55.039 54.840 -0.020 0.000 0.962 80 L CB 0.070 42.108 42.059 -0.036 0.000 1.258 80 L HN 0.368 nan 8.230 nan 0.000 0.513 81 S N 1.141 116.838 115.700 -0.005 0.000 2.359 81 S HA -0.282 4.192 4.470 0.008 0.000 0.223 81 S C 2.208 176.833 174.600 0.041 0.000 1.039 81 S CA 1.998 60.206 58.200 0.013 0.000 1.042 81 S CB 0.074 63.277 63.200 0.005 0.000 0.915 81 S HN 0.554 nan 8.310 nan 0.000 0.439 82 A N 0.856 123.701 122.820 0.040 0.000 1.972 82 A HA 0.016 4.341 4.320 0.008 0.000 0.219 82 A C 2.033 179.673 177.584 0.094 0.000 1.169 82 A CA 1.225 53.297 52.037 0.059 0.000 0.635 82 A CB -0.600 18.428 19.000 0.047 0.000 0.810 82 A HN 0.501 nan 8.150 nan 0.000 0.446 83 L N -0.017 121.272 121.223 0.111 0.000 2.156 83 L HA -0.038 4.306 4.340 0.008 0.000 0.208 83 L C 2.620 179.656 176.870 0.277 0.000 1.095 83 L CA 1.967 56.932 54.840 0.208 0.000 0.770 83 L CB -1.145 41.017 42.059 0.171 0.000 0.914 83 L HN 0.350 nan 8.230 nan 0.000 0.439 84 S N -0.503 115.280 115.700 0.139 0.000 2.368 84 S HA -0.137 4.337 4.470 0.008 0.000 0.224 84 S C 1.519 176.181 174.600 0.104 0.000 1.029 84 S CA 1.054 59.320 58.200 0.109 0.000 0.988 84 S CB -0.167 63.056 63.200 0.039 0.000 0.838 84 S HN 0.439 nan 8.310 nan 0.000 0.462 85 D N 1.451 121.911 120.400 0.102 0.000 2.097 85 D HA -0.062 4.583 4.640 0.008 0.000 0.195 85 D C 1.935 178.281 176.300 0.077 0.000 0.989 85 D CA 0.611 54.688 54.000 0.129 0.000 0.827 85 D CB -0.507 40.390 40.800 0.161 0.000 0.966 85 D HN 0.210 nan 8.370 nan 0.000 0.456 86 L N 0.472 121.744 121.223 0.081 0.000 2.012 86 L HA -0.195 4.150 4.340 0.008 0.000 0.210 86 L C 2.039 178.864 176.870 -0.075 0.000 1.073 86 L CA 1.973 56.815 54.840 0.003 0.000 0.748 86 L CB -0.588 41.459 42.059 -0.020 0.000 0.891 86 L HN 0.049 nan 8.230 nan 0.000 0.431 87 H N -0.886 118.200 119.070 0.027 0.000 2.423 87 H HA 0.074 4.635 4.556 0.009 0.000 0.297 87 H C 2.119 177.333 175.328 -0.190 0.000 1.075 87 H CA 1.307 57.392 56.048 0.061 0.000 1.342 87 H CB -0.270 29.669 29.762 0.294 0.000 1.395 87 H HN 0.516 nan 8.280 nan 0.000 0.530 88 A N 0.321 122.984 122.820 -0.261 0.000 1.872 88 A HA -0.134 4.190 4.320 0.008 0.000 0.214 88 A C 1.473 178.578 177.584 -0.798 0.000 1.187 88 A CA 1.492 52.982 52.037 -0.912 0.000 0.614 88 A CB -0.174 18.348 19.000 -0.797 0.000 0.826 88 A HN 0.462 nan 8.150 nan 0.000 0.442 89 H N -1.921 117.045 119.070 -0.173 0.000 2.654 89 H HA 0.235 4.796 4.556 0.008 0.000 0.264 89 H C 1.450 176.718 175.328 -0.100 0.000 0.954 89 H CA 1.093 57.066 56.048 -0.125 0.000 1.199 89 H CB 0.421 30.139 29.762 -0.074 0.000 1.446 89 H HN 0.368 nan 8.280 nan 0.000 0.516 90 K N 0.375 120.759 120.400 -0.027 0.000 2.324 90 K HA 0.237 4.561 4.320 0.008 0.000 0.222 90 K C 2.180 178.735 176.600 -0.074 0.000 1.107 90 K CA 0.094 56.356 56.287 -0.042 0.000 0.873 90 K CB -0.037 32.435 32.500 -0.046 0.000 1.270 90 K HN -0.043 nan 8.250 nan 0.000 0.456 91 L N 0.635 121.791 121.223 -0.111 0.000 2.056 91 L HA 0.013 4.358 4.340 0.008 0.000 0.207 91 L C 0.097 176.960 176.870 -0.012 0.000 1.078 91 L CA 0.708 55.492 54.840 -0.094 0.000 0.749 91 L CB -0.421 41.528 42.059 -0.183 0.000 0.901 91 L HN 0.264 nan 8.230 nan 0.000 0.433 92 R N -0.269 120.193 120.500 -0.064 0.000 3.205 92 R HA -0.126 4.218 4.340 0.008 0.000 0.249 92 R C -0.822 175.582 176.300 0.174 0.000 0.937 92 R CA -0.191 55.873 56.100 -0.060 0.000 0.641 92 R CB -2.038 28.240 30.300 -0.037 0.000 1.114 92 R HN 0.088 nan 8.270 nan 0.000 0.451 93 V N 1.306 121.350 119.914 0.215 0.000 2.455 93 V HA 0.019 4.144 4.120 0.008 0.000 0.273 93 V C 1.176 177.495 176.094 0.375 0.000 1.045 93 V CA -0.279 62.054 62.300 0.054 0.000 0.976 93 V CB 1.290 33.002 31.823 -0.185 0.000 0.993 93 V HN 0.269 nan 8.190 nan 0.000 0.475 94 D N 6.970 127.580 120.400 0.349 0.000 2.533 94 D HA -0.001 4.644 4.640 0.008 0.000 0.236 94 D C -1.509 174.990 176.300 0.331 0.000 1.137 94 D CA -0.993 53.233 54.000 0.377 0.000 0.867 94 D CB 1.818 42.849 40.800 0.384 0.000 1.170 94 D HN 0.272 nan 8.370 nan 0.000 0.474 95 P HA -0.141 nan 4.420 nan 0.000 0.217 95 P C 1.439 178.893 177.300 0.257 0.000 1.148 95 P CA 0.836 64.007 63.100 0.117 0.000 0.828 95 P CB -0.160 31.448 31.700 -0.152 0.000 0.783 96 W N 1.284 122.630 121.300 0.077 0.000 2.331 96 W HA -0.236 4.425 4.660 0.002 0.000 0.291 96 W C 0.876 177.408 176.519 0.022 0.000 1.214 96 W CA 1.527 58.894 57.345 0.037 0.000 1.228 96 W CB -0.822 28.657 29.460 0.032 0.000 1.135 96 W HN 0.004 nan 8.180 nan 0.000 0.537 97 N N -0.031 118.578 118.700 -0.152 0.000 2.309 97 N HA -0.160 4.584 4.740 0.008 0.000 0.182 97 N C 1.388 176.635 175.510 -0.437 0.000 1.018 97 N CA 1.736 54.556 53.050 -0.383 0.000 0.876 97 N CB -0.865 37.464 38.487 -0.264 0.000 0.972 97 N HN 0.021 nan 8.380 nan 0.000 0.434 98 F N 1.238 121.001 119.950 -0.311 0.000 2.234 98 F HA -0.025 4.506 4.527 0.006 0.000 0.299 98 F C 2.076 177.687 175.800 -0.316 0.000 1.087 98 F CA 0.938 58.773 58.000 -0.275 0.000 1.340 98 F CB -0.070 38.782 39.000 -0.246 0.000 1.031 98 F HN -0.051 nan 8.300 nan 0.000 0.500 99 K N 0.159 120.399 120.400 -0.266 0.000 2.097 99 K HA -0.087 4.238 4.320 0.008 0.000 0.205 99 K C 1.979 178.313 176.600 -0.443 0.000 1.050 99 K CA 0.976 57.051 56.287 -0.353 0.000 0.938 99 K CB -0.251 31.948 32.500 -0.501 0.000 0.718 99 K HN 0.283 nan 8.250 nan 0.000 0.442 100 L N 0.441 121.263 121.223 -0.667 0.000 2.056 100 L HA -0.167 4.178 4.340 0.008 0.000 0.207 100 L C 2.345 179.036 176.870 -0.298 0.000 1.078 100 L CA 0.527 54.955 54.840 -0.687 0.000 0.749 100 L CB -0.422 41.100 42.059 -0.896 0.000 0.901 100 L HN 0.171 nan 8.230 nan 0.000 0.433 101 L N -0.700 120.365 121.223 -0.264 0.000 2.109 101 L HA -0.089 4.256 4.340 0.008 0.000 0.207 101 L C 2.541 179.357 176.870 -0.091 0.000 1.086 101 L CA 1.576 56.314 54.840 -0.170 0.000 0.760 101 L CB -0.462 41.467 42.059 -0.217 0.000 0.910 101 L HN 0.041 nan 8.230 nan 0.000 0.437 102 S N -1.146 114.506 115.700 -0.080 0.000 2.356 102 S HA -0.255 4.220 4.470 0.008 0.000 0.223 102 S C 1.972 176.593 174.600 0.036 0.000 1.032 102 S CA 1.344 59.534 58.200 -0.016 0.000 1.005 102 S CB -0.646 62.542 63.200 -0.020 0.000 0.867 102 S HN 0.699 nan 8.310 nan 0.000 0.449 103 H N -0.018 119.017 119.070 -0.059 0.000 2.353 103 H HA -0.111 4.448 4.556 0.005 0.000 0.300 103 H C 1.981 177.325 175.328 0.027 0.000 1.090 103 H CA 1.726 57.774 56.048 0.001 0.000 1.327 103 H CB -0.303 29.450 29.762 -0.015 0.000 1.383 103 H HN 0.400 nan 8.280 nan 0.000 0.508 104 C N 0.628 119.867 119.300 -0.101 0.000 2.432 104 C HA -0.032 4.433 4.460 0.008 0.000 0.280 104 C C 3.056 177.965 174.990 -0.135 0.000 1.353 104 C CA 0.246 59.173 59.018 -0.151 0.000 1.766 104 C CB -0.968 26.751 27.740 -0.035 0.000 1.924 104 C HN 0.499 nan 8.230 nan 0.000 0.509 105 L N -0.118 121.063 121.223 -0.069 0.000 2.072 105 L HA -0.108 4.237 4.340 0.008 0.000 0.205 105 L C 2.565 179.411 176.870 -0.040 0.000 1.079 105 L CA 1.225 56.059 54.840 -0.009 0.000 0.752 105 L CB -0.449 41.649 42.059 0.066 0.000 0.906 105 L HN 0.354 nan 8.230 nan 0.000 0.436 106 L N -1.000 120.192 121.223 -0.052 0.000 2.017 106 L HA -0.223 4.122 4.340 0.008 0.000 0.208 106 L C 2.509 179.192 176.870 -0.313 0.000 1.073 106 L CA 1.048 55.841 54.840 -0.080 0.000 0.745 106 L CB -0.371 41.715 42.059 0.045 0.000 0.894 106 L HN 0.081 nan 8.230 nan 0.000 0.432 107 V N -0.624 119.093 119.914 -0.328 0.000 2.343 107 V HA -0.296 3.828 4.120 0.008 0.000 0.247 107 V C 2.520 178.413 176.094 -0.335 0.000 1.051 107 V CA 2.328 64.412 62.300 -0.360 0.000 1.036 107 V CB -0.705 30.907 31.823 -0.352 0.000 0.654 107 V HN 0.492 nan 8.190 nan 0.000 0.451 108 T N 0.198 114.600 114.554 -0.252 0.000 2.746 108 T HA -0.128 4.227 4.350 0.008 0.000 0.267 108 T C 1.855 176.389 174.700 -0.278 0.000 1.039 108 T CA 1.223 63.201 62.100 -0.202 0.000 1.142 108 T CB -0.272 68.518 68.868 -0.131 0.000 0.866 108 T HN 0.144 nan 8.240 nan 0.000 0.444 109 L N 1.184 122.215 121.223 -0.320 0.000 2.056 109 L HA 0.121 4.465 4.340 0.008 0.000 0.207 109 L C 2.765 179.302 176.870 -0.556 0.000 1.078 109 L CA 1.384 56.014 54.840 -0.349 0.000 0.749 109 L CB -1.407 40.548 42.059 -0.173 0.000 0.901 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 A N -0.793 121.472 122.820 -0.926 0.000 1.933 110 A HA -0.128 4.196 4.320 0.008 0.000 0.218 110 A C 2.383 179.660 177.584 -0.512 0.000 1.175 110 A CA 1.662 53.033 52.037 -1.109 0.000 0.628 110 A CB -0.775 17.534 19.000 -1.152 0.000 0.814 110 A HN 0.382 nan 8.150 nan 0.000 0.444 111 A N -2.151 120.404 122.820 -0.441 0.000 2.119 111 A HA -0.056 4.269 4.320 0.008 0.000 0.217 111 A C 1.807 179.069 177.584 -0.536 0.000 1.153 111 A CA 1.237 53.020 52.037 -0.423 0.000 0.692 111 A CB -0.550 18.192 19.000 -0.429 0.000 0.799 111 A HN 0.680 nan 8.150 nan 0.000 0.458 112 H N -1.790 117.054 119.070 -0.377 0.000 2.874 112 H HA 0.330 4.890 4.556 0.007 0.000 0.264 112 H C -0.262 174.938 175.328 -0.214 0.000 1.007 112 H CA 0.189 56.028 56.048 -0.349 0.000 1.207 112 H CB 0.547 29.905 29.762 -0.673 0.000 1.487 112 H HN 0.297 nan 8.280 nan 0.000 0.505 113 L N 3.148 124.314 121.223 -0.094 0.000 2.679 113 L HA 0.205 4.550 4.340 0.008 0.000 0.238 113 L C -1.640 175.242 176.870 0.021 0.000 1.330 113 L CA -1.406 53.428 54.840 -0.010 0.000 0.935 113 L CB 1.445 43.526 42.059 0.038 0.000 1.243 113 L HN -0.066 nan 8.230 nan 0.000 0.484 114 P HA -0.248 nan 4.420 nan 0.000 0.214 114 P C 1.486 178.825 177.300 0.065 0.000 1.163 114 P CA 1.713 64.826 63.100 0.022 0.000 0.889 114 P CB 0.456 32.150 31.700 -0.009 0.000 0.790 115 A N -0.012 122.837 122.820 0.049 0.000 1.898 115 A HA -0.182 4.143 4.320 0.008 0.000 0.216 115 A C 2.095 179.721 177.584 0.071 0.000 1.181 115 A CA 1.823 53.891 52.037 0.051 0.000 0.620 115 A CB -1.125 17.896 19.000 0.035 0.000 0.819 115 A HN 0.156 nan 8.150 nan 0.000 0.442 116 E N -1.395 118.861 120.200 0.093 0.000 2.299 116 E HA 0.071 4.425 4.350 0.008 0.000 0.193 116 E C 0.373 177.069 176.600 0.160 0.000 0.998 116 E CA 0.054 56.519 56.400 0.109 0.000 0.851 116 E CB -0.154 29.610 29.700 0.107 0.000 0.795 116 E HN 0.508 nan 8.360 nan 0.000 0.492 117 F N 2.776 122.733 119.950 0.011 0.000 2.668 117 F HA 0.061 4.592 4.527 0.007 0.000 0.365 117 F C 0.418 176.241 175.800 0.037 0.000 1.165 117 F CA -0.368 57.639 58.000 0.012 0.000 1.344 117 F CB -0.924 38.057 39.000 -0.032 0.000 1.658 117 F HN -0.187 nan 8.300 nan 0.000 0.620 118 T N -0.034 114.471 114.554 -0.082 0.000 2.788 118 T HA 0.213 4.568 4.350 0.008 0.000 0.287 118 T C -1.484 173.100 174.700 -0.194 0.000 1.007 118 T CA -1.518 60.527 62.100 -0.092 0.000 1.005 118 T CB 1.139 69.983 68.868 -0.041 0.000 1.012 118 T HN 0.064 nan 8.240 nan 0.000 0.530 119 P HA -0.043 nan 4.420 nan 0.000 0.216 119 P C 1.612 178.832 177.300 -0.134 0.000 1.150 119 P CA 1.513 64.538 63.100 -0.125 0.000 0.837 119 P CB -0.317 31.337 31.700 -0.077 0.000 0.786 120 A N -0.777 121.987 122.820 -0.094 0.000 1.898 120 A HA -0.125 4.200 4.320 0.008 0.000 0.216 120 A C 2.344 179.890 177.584 -0.063 0.000 1.181 120 A CA 1.587 53.582 52.037 -0.070 0.000 0.620 120 A CB -1.591 17.383 19.000 -0.043 0.000 0.819 120 A HN 0.038 nan 8.150 nan 0.000 0.442 121 V N -0.475 119.392 119.914 -0.077 0.000 2.427 121 V HA -0.270 3.855 4.120 0.008 0.000 0.248 121 V C 2.389 178.451 176.094 -0.053 0.000 1.051 121 V CA 2.194 64.468 62.300 -0.045 0.000 1.048 121 V CB -0.978 30.833 31.823 -0.021 0.000 0.666 121 V HN 0.861 nan 8.190 nan 0.000 0.456 122 H N 0.211 119.035 119.070 -0.410 0.000 2.319 122 H HA -0.195 4.370 4.556 0.015 0.000 0.299 122 H C 2.251 177.499 175.328 -0.133 0.000 1.092 122 H CA 1.513 57.256 56.048 -0.508 0.000 1.302 122 H CB 0.095 29.362 29.762 -0.826 0.000 1.373 122 H HN 0.420 nan 8.280 nan 0.000 0.497 123 A N 0.122 122.911 122.820 -0.051 0.000 1.902 123 A HA -0.165 4.160 4.320 0.008 0.000 0.217 123 A C 2.599 180.202 177.584 0.032 0.000 1.181 123 A CA 1.763 53.764 52.037 -0.061 0.000 0.623 123 A CB -0.791 18.151 19.000 -0.096 0.000 0.818 123 A HN 0.497 nan 8.150 nan 0.000 0.443 124 S N -0.238 115.485 115.700 0.038 0.000 2.382 124 S HA -0.069 4.405 4.470 0.008 0.000 0.228 124 S C 1.807 176.487 174.600 0.133 0.000 1.027 124 S CA 1.367 59.605 58.200 0.064 0.000 0.991 124 S CB -0.408 62.812 63.200 0.034 0.000 0.823 124 S HN 0.498 nan 8.310 nan 0.000 0.469 125 L N 0.954 122.279 121.223 0.171 0.000 2.093 125 L HA -0.121 4.223 4.340 0.008 0.000 0.208 125 L C 2.337 179.370 176.870 0.272 0.000 1.085 125 L CA 1.237 56.233 54.840 0.259 0.000 0.755 125 L CB -0.476 41.767 42.059 0.307 0.000 0.904 125 L HN 0.234 nan 8.230 nan 0.000 0.435 126 D N 0.175 120.714 120.400 0.232 0.000 2.144 126 D HA -0.178 4.467 4.640 0.008 0.000 0.199 126 D C 2.172 178.539 176.300 0.113 0.000 0.984 126 D CA 1.263 55.371 54.000 0.180 0.000 0.834 126 D CB 0.197 41.100 40.800 0.172 0.000 0.955 126 D HN 0.093 nan 8.370 nan 0.000 0.465 127 K N -0.891 119.575 120.400 0.110 0.000 2.057 127 K HA -0.113 4.212 4.320 0.008 0.000 0.206 127 K C 2.025 178.679 176.600 0.090 0.000 1.050 127 K CA 0.784 57.117 56.287 0.076 0.000 0.935 127 K CB -0.295 32.248 32.500 0.071 0.000 0.715 127 K HN 0.173 nan 8.250 nan 0.000 0.439 128 F N 1.912 121.858 119.950 -0.007 0.000 2.102 128 F HA -0.155 4.375 4.527 0.005 0.000 0.298 128 F C 1.707 177.479 175.800 -0.047 0.000 1.105 128 F CA 1.356 59.336 58.000 -0.033 0.000 1.239 128 F CB -0.274 38.702 39.000 -0.041 0.000 0.991 128 F HN -0.114 nan 8.300 nan 0.000 0.474 129 L N -0.153 120.983 121.223 -0.144 0.000 2.141 129 L HA -0.153 4.192 4.340 0.008 0.000 0.209 129 L C 2.724 179.470 176.870 -0.206 0.000 1.094 129 L CA 1.008 55.704 54.840 -0.239 0.000 0.763 129 L CB -1.145 40.895 42.059 -0.031 0.000 0.908 129 L HN 0.269 nan 8.230 nan 0.000 0.437 130 A N -0.661 122.084 122.820 -0.124 0.000 1.930 130 A HA -0.138 4.187 4.320 0.008 0.000 0.217 130 A C 2.498 179.984 177.584 -0.164 0.000 1.175 130 A CA 1.790 53.759 52.037 -0.113 0.000 0.627 130 A CB -0.392 18.573 19.000 -0.058 0.000 0.815 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 S N -0.362 115.224 115.700 -0.188 0.000 2.368 131 S HA -0.103 4.372 4.470 0.008 0.000 0.224 131 S C 1.876 176.315 174.600 -0.269 0.000 1.029 131 S CA 1.288 59.372 58.200 -0.194 0.000 0.988 131 S CB -0.428 62.684 63.200 -0.147 0.000 0.838 131 S HN 0.320 nan 8.310 nan 0.000 0.462 132 V N 1.901 121.572 119.914 -0.405 0.000 2.295 132 V HA -0.171 3.953 4.120 0.008 0.000 0.246 132 V C 2.452 178.366 176.094 -0.301 0.000 1.049 132 V CA 1.916 63.980 62.300 -0.393 0.000 1.024 132 V CB -0.892 30.610 31.823 -0.535 0.000 0.648 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 S N -0.540 114.993 115.700 -0.278 0.000 2.382 133 S HA -0.209 4.265 4.470 0.008 0.000 0.228 133 S C 2.061 176.387 174.600 -0.457 0.000 1.027 133 S CA 1.953 59.948 58.200 -0.340 0.000 0.991 133 S CB -0.401 62.675 63.200 -0.206 0.000 0.823 133 S HN 0.686 nan 8.310 nan 0.000 0.469 134 T N 1.913 116.278 114.554 -0.315 0.000 2.777 134 T HA -0.036 4.319 4.350 0.008 0.000 0.266 134 T C 1.938 176.477 174.700 -0.268 0.000 1.040 134 T CA 1.107 63.041 62.100 -0.277 0.000 1.141 134 T CB -0.347 68.410 68.868 -0.185 0.000 0.868 134 T HN 0.180 nan 8.240 nan 0.000 0.444 135 V N 1.582 121.355 119.914 -0.234 0.000 2.343 135 V HA -0.077 4.048 4.120 0.008 0.000 0.247 135 V C 2.428 178.399 176.094 -0.206 0.000 1.051 135 V CA 1.376 63.567 62.300 -0.182 0.000 1.036 135 V CB -0.594 31.140 31.823 -0.148 0.000 0.654 135 V HN 0.457 nan 8.190 nan 0.000 0.451 136 L N 0.638 121.683 121.223 -0.297 0.000 2.362 136 L HA -0.096 4.249 4.340 0.008 0.000 0.219 136 L C 2.110 178.747 176.870 -0.388 0.000 1.134 136 L CA 1.821 56.467 54.840 -0.323 0.000 0.807 136 L CB -0.642 41.170 42.059 -0.411 0.000 0.927 136 L HN 0.616 nan 8.230 nan 0.000 0.447 137 T N -5.969 108.258 114.554 -0.545 0.000 3.084 137 T HA 0.045 4.400 4.350 0.008 0.000 0.270 137 T C 1.648 176.155 174.700 -0.321 0.000 1.008 137 T CA 0.351 62.033 62.100 -0.697 0.000 0.900 137 T CB 0.235 68.450 68.868 -1.089 0.000 1.084 137 T HN 0.260 nan 8.240 nan 0.000 0.538 138 S N 1.947 117.544 115.700 -0.172 0.000 2.447 138 S HA 0.009 4.484 4.470 0.008 0.000 0.233 138 S C 1.594 176.200 174.600 0.011 0.000 1.006 138 S CA 0.178 58.329 58.200 -0.082 0.000 0.957 138 S CB -0.341 62.814 63.200 -0.074 0.000 0.773 138 S HN 0.350 nan 8.310 nan 0.000 0.507 139 K N 0.018 120.460 120.400 0.070 0.000 2.397 139 K HA 0.234 4.559 4.320 0.008 0.000 0.202 139 K C 0.395 177.048 176.600 0.088 0.000 1.022 139 K CA -0.120 56.218 56.287 0.085 0.000 1.141 139 K CB -0.284 32.257 32.500 0.068 0.000 0.857 139 K HN 0.387 nan 8.250 nan 0.000 0.514 140 Y N 2.126 122.360 120.300 -0.110 0.000 2.274 140 Y HA -0.198 4.358 4.550 0.010 0.000 0.290 140 Y C 1.289 177.179 175.900 -0.015 0.000 1.145 140 Y CA 1.023 59.067 58.100 -0.094 0.000 1.203 140 Y CB 0.118 38.537 38.460 -0.069 0.000 0.984 140 Y HN 0.197 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.594 120.500 0.156 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.166 56.100 0.110 0.000 0.921 141 R CB 0.000 30.359 30.300 0.099 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535