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 1thb_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 0.015 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 2 L N 6.161 127.401 121.223 0.028 0.000 2.500 2 L HA 0.375 4.733 4.340 0.030 0.000 0.272 2 L C 1.114 177.997 176.870 0.022 0.000 1.149 2 L CA 0.880 55.744 54.840 0.040 0.000 0.897 2 L CB 1.113 43.215 42.059 0.071 0.000 1.178 2 L HN 0.879 nan 8.230 nan 0.000 0.473 3 S N 3.886 119.596 115.700 0.017 0.000 2.645 3 S HA 0.402 4.890 4.470 0.030 0.000 0.266 3 S C -1.810 172.792 174.600 0.004 0.000 1.258 3 S CA -1.247 56.957 58.200 0.007 0.000 0.990 3 S CB 1.385 64.586 63.200 0.003 0.000 0.967 3 S HN 0.341 nan 8.310 nan 0.000 0.556 4 P HA -0.040 nan 4.420 nan 0.000 0.214 4 P C 1.666 178.961 177.300 -0.008 0.000 1.163 4 P CA 2.107 65.204 63.100 -0.005 0.000 0.883 4 P CB -0.351 31.346 31.700 -0.005 0.000 0.788 5 A N -0.052 122.764 122.820 -0.007 0.000 1.883 5 A HA -0.261 4.077 4.320 0.030 0.000 0.217 5 A C 2.066 179.643 177.584 -0.011 0.000 1.186 5 A CA 2.292 54.323 52.037 -0.009 0.000 0.624 5 A CB -1.599 17.396 19.000 -0.009 0.000 0.822 5 A HN 0.105 nan 8.150 nan 0.000 0.444 6 D N -0.090 120.306 120.400 -0.006 0.000 2.106 6 D HA -0.166 4.492 4.640 0.030 0.000 0.191 6 D C 1.950 178.235 176.300 -0.026 0.000 0.997 6 D CA 1.758 55.757 54.000 -0.003 0.000 0.834 6 D CB -0.352 40.460 40.800 0.019 0.000 0.956 6 D HN 0.563 nan 8.370 nan 0.000 0.448 7 K N 0.059 120.445 120.400 -0.024 0.000 2.097 7 K HA -0.116 4.222 4.320 0.030 0.000 0.206 7 K C 2.253 178.816 176.600 -0.063 0.000 1.049 7 K CA 1.566 57.821 56.287 -0.054 0.000 0.933 7 K CB -0.346 32.134 32.500 -0.034 0.000 0.717 7 K HN 0.245 nan 8.250 nan 0.000 0.442 8 T N 0.194 114.726 114.554 -0.036 0.000 2.777 8 T HA -0.111 4.257 4.350 0.030 0.000 0.266 8 T C 1.764 176.448 174.700 -0.026 0.000 1.040 8 T CA 1.251 63.335 62.100 -0.027 0.000 1.141 8 T CB -0.211 68.647 68.868 -0.016 0.000 0.868 8 T HN 0.029 nan 8.240 nan 0.000 0.444 9 N N 1.612 120.296 118.700 -0.026 0.000 2.104 9 N HA -0.084 4.674 4.740 0.030 0.000 0.190 9 N C 2.179 177.675 175.510 -0.023 0.000 1.024 9 N CA 1.695 54.735 53.050 -0.017 0.000 0.853 9 N CB -0.756 37.723 38.487 -0.013 0.000 1.008 9 N HN 0.582 nan 8.380 nan 0.000 0.424 10 V N 0.300 120.161 119.914 -0.088 0.000 2.591 10 V HA -0.048 4.090 4.120 0.030 0.000 0.249 10 V C 1.868 177.910 176.094 -0.085 0.000 1.053 10 V CA 1.143 63.349 62.300 -0.158 0.000 1.068 10 V CB -0.270 31.265 31.823 -0.480 0.000 0.689 10 V HN 0.136 nan 8.190 nan 0.000 0.462 11 K N 1.730 122.078 120.400 -0.086 0.000 2.103 11 K HA -0.056 4.282 4.320 0.030 0.000 0.207 11 K C 2.433 179.068 176.600 0.058 0.000 1.048 11 K CA 1.647 57.927 56.287 -0.011 0.000 0.930 11 K CB -0.921 31.564 32.500 -0.024 0.000 0.716 11 K HN 0.614 nan 8.250 nan 0.000 0.444 12 A N 2.285 125.126 122.820 0.035 0.000 1.841 12 A HA -0.124 4.214 4.320 0.030 0.000 0.216 12 A C 2.602 180.230 177.584 0.073 0.000 1.199 12 A CA 2.332 54.395 52.037 0.045 0.000 0.621 12 A CB -1.053 17.965 19.000 0.030 0.000 0.835 12 A HN 0.334 nan 8.150 nan 0.000 0.445 13 A N -1.553 121.325 122.820 0.097 0.000 1.869 13 A HA -0.280 4.058 4.320 0.030 0.000 0.218 13 A C 2.205 179.878 177.584 0.147 0.000 1.203 13 A CA 1.736 53.857 52.037 0.141 0.000 0.638 13 A CB -1.270 17.838 19.000 0.180 0.000 0.831 13 A HN 0.840 nan 8.150 nan 0.000 0.450 14 W N 0.406 121.710 121.300 0.007 0.000 2.342 14 W HA -0.175 4.503 4.660 0.031 0.000 0.297 14 W C 2.253 178.781 176.519 0.015 0.000 1.213 14 W CA 1.531 58.881 57.345 0.008 0.000 1.251 14 W CB -0.446 28.981 29.460 -0.055 0.000 1.136 14 W HN 0.436 nan 8.180 nan 0.000 0.526 15 G N 0.730 109.584 108.800 0.091 0.000 2.446 15 G HA2 -0.288 3.690 3.960 0.030 0.000 0.217 15 G HA3 -0.288 3.690 3.960 0.030 0.000 0.217 15 G C 1.537 176.405 174.900 -0.053 0.000 1.168 15 G CA 0.892 46.001 45.100 0.015 0.000 0.771 15 G HN 0.075 nan 8.290 nan 0.000 0.551 16 K N 0.360 120.740 120.400 -0.033 0.000 2.288 16 K HA 0.100 4.437 4.320 0.030 0.000 0.201 16 K C 2.525 179.093 176.600 -0.053 0.000 1.048 16 K CA 0.225 56.500 56.287 -0.021 0.000 0.956 16 K CB -0.409 32.105 32.500 0.023 0.000 0.746 16 K HN 0.289 nan 8.250 nan 0.000 0.461 17 V N 0.973 120.773 119.914 -0.190 0.000 2.295 17 V HA -0.224 3.914 4.120 0.030 0.000 0.246 17 V C 1.985 177.888 176.094 -0.319 0.000 1.049 17 V CA 1.950 64.070 62.300 -0.300 0.000 1.024 17 V CB -1.161 30.217 31.823 -0.741 0.000 0.648 17 V HN 0.569 nan 8.190 nan 0.000 0.447 18 G N 0.389 108.967 108.800 -0.371 0.000 2.693 18 G HA2 -0.442 3.536 3.960 0.030 0.000 0.354 18 G HA3 -0.442 3.536 3.960 0.030 0.000 0.354 18 G C 1.236 175.927 174.900 -0.348 0.000 1.207 18 G CA 1.240 46.167 45.100 -0.287 0.000 0.958 18 G HN 1.198 nan 8.290 nan 0.000 0.560 19 A N -0.749 121.832 122.820 -0.397 0.000 2.239 19 A HA 0.204 4.542 4.320 0.030 0.000 0.209 19 A C 1.694 178.877 177.584 -0.667 0.000 1.171 19 A CA 1.714 53.472 52.037 -0.466 0.000 0.768 19 A CB -0.426 18.339 19.000 -0.391 0.000 0.790 19 A HN 0.705 nan 8.150 nan 0.000 0.478 20 H N -1.012 117.767 119.070 -0.485 0.000 2.539 20 H HA 0.285 4.859 4.556 0.029 0.000 0.269 20 H C 2.233 176.929 175.328 -1.053 0.000 0.980 20 H CA 0.579 56.166 56.048 -0.768 0.000 1.152 20 H CB -0.116 28.888 29.762 -1.264 0.000 1.407 20 H HN 0.545 nan 8.280 nan 0.000 0.564 21 A N 1.228 123.655 122.820 -0.654 0.000 1.884 21 A HA -0.189 4.149 4.320 0.030 0.000 0.219 21 A C 2.793 180.265 177.584 -0.187 0.000 1.197 21 A CA 1.930 53.696 52.037 -0.451 0.000 0.637 21 A CB -1.277 17.507 19.000 -0.360 0.000 0.827 21 A HN 0.456 nan 8.150 nan 0.000 0.450 22 G N -0.848 107.878 108.800 -0.124 0.000 2.469 22 G HA2 -0.255 3.723 3.960 0.030 0.000 0.220 22 G HA3 -0.255 3.723 3.960 0.030 0.000 0.220 22 G C 1.431 176.321 174.900 -0.018 0.000 1.136 22 G CA 1.215 46.293 45.100 -0.036 0.000 0.759 22 G HN 0.687 nan 8.290 nan 0.000 0.562 23 E N -0.512 119.637 120.200 -0.084 0.000 2.031 23 E HA -0.102 4.266 4.350 0.030 0.000 0.193 23 E C 2.221 178.923 176.600 0.171 0.000 0.994 23 E CA 1.021 57.425 56.400 0.008 0.000 0.800 23 E CB -0.289 29.399 29.700 -0.020 0.000 0.752 23 E HN 0.705 nan 8.360 nan 0.000 0.447 24 Y N 0.094 120.325 120.300 -0.114 0.000 2.224 24 Y HA -0.160 4.407 4.550 0.029 0.000 0.289 24 Y C 2.603 178.489 175.900 -0.022 0.000 1.146 24 Y CA 0.123 58.144 58.100 -0.132 0.000 1.182 24 Y CB -0.317 38.042 38.460 -0.168 0.000 0.983 24 Y HN 0.176 nan 8.280 nan 0.000 0.524 25 G N 0.391 109.303 108.800 0.187 0.000 2.480 25 G HA2 -0.318 3.660 3.960 0.030 0.000 0.216 25 G HA3 -0.318 3.660 3.960 0.030 0.000 0.216 25 G C 1.864 176.815 174.900 0.084 0.000 1.200 25 G CA 1.169 46.347 45.100 0.130 0.000 0.782 25 G HN 0.443 nan 8.290 nan 0.000 0.554 26 A N 0.469 123.343 122.820 0.089 0.000 1.933 26 A HA -0.052 4.286 4.320 0.030 0.000 0.218 26 A C 2.179 179.815 177.584 0.086 0.000 1.175 26 A CA 2.113 54.206 52.037 0.094 0.000 0.628 26 A CB -0.474 18.584 19.000 0.097 0.000 0.814 26 A HN 0.525 nan 8.150 nan 0.000 0.444 27 E N -0.175 120.084 120.200 0.097 0.000 2.072 27 E HA -0.108 4.260 4.350 0.030 0.000 0.191 27 E C 2.156 178.767 176.600 0.019 0.000 0.985 27 E CA 0.971 57.418 56.400 0.079 0.000 0.801 27 E CB -0.264 29.494 29.700 0.097 0.000 0.750 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.077 123.903 122.820 0.010 0.000 1.908 28 A HA -0.178 4.160 4.320 0.030 0.000 0.218 28 A C 2.196 179.712 177.584 -0.114 0.000 1.181 28 A CA 1.250 53.267 52.037 -0.033 0.000 0.627 28 A CB -0.686 18.317 19.000 0.005 0.000 0.818 28 A HN 0.314 nan 8.150 nan 0.000 0.445 29 L N -1.040 120.097 121.223 -0.144 0.000 2.046 29 L HA -0.199 4.159 4.340 0.030 0.000 0.208 29 L C 2.687 179.257 176.870 -0.499 0.000 1.077 29 L CA 1.792 56.383 54.840 -0.415 0.000 0.747 29 L CB -0.512 41.386 42.059 -0.268 0.000 0.896 29 L HN 0.561 nan 8.230 nan 0.000 0.432 30 E N 0.404 120.538 120.200 -0.111 0.000 2.058 30 E HA -0.246 4.122 4.350 0.030 0.000 0.194 30 E C 2.361 178.959 176.600 -0.004 0.000 0.997 30 E CA 1.249 57.681 56.400 0.053 0.000 0.801 30 E CB 0.105 29.879 29.700 0.123 0.000 0.746 30 E HN 0.387 nan 8.360 nan 0.000 0.450 31 R N -0.016 120.452 120.500 -0.054 0.000 2.096 31 R HA -0.119 4.239 4.340 0.030 0.000 0.235 31 R C 2.534 178.812 176.300 -0.037 0.000 1.127 31 R CA 1.563 57.632 56.100 -0.051 0.000 0.968 31 R CB -0.348 29.917 30.300 -0.058 0.000 0.861 31 R HN 0.331 nan 8.270 nan 0.000 0.440 32 M N 0.192 119.742 119.600 -0.083 0.000 2.117 32 M HA -0.157 4.341 4.480 0.030 0.000 0.262 32 M C 1.333 177.694 176.300 0.101 0.000 1.065 32 M CA 1.769 57.099 55.300 0.050 0.000 1.114 32 M CB -0.013 32.494 32.600 -0.155 0.000 1.361 32 M HN 0.015 nan 8.290 nan 0.000 0.408 33 F N 0.659 120.652 119.950 0.072 0.000 2.171 33 F HA -0.158 4.385 4.527 0.027 0.000 0.300 33 F C 2.140 177.953 175.800 0.021 0.000 1.090 33 F CA 1.158 59.184 58.000 0.042 0.000 1.293 33 F CB -1.029 37.968 39.000 -0.005 0.000 1.013 33 F HN 0.158 nan 8.300 nan 0.000 0.486 34 L N -1.407 119.917 121.223 0.169 0.000 2.131 34 L HA -0.115 4.243 4.340 0.030 0.000 0.206 34 L C 2.287 179.119 176.870 -0.064 0.000 1.087 34 L CA 1.078 55.945 54.840 0.045 0.000 0.767 34 L CB -0.677 41.375 42.059 -0.012 0.000 0.917 34 L HN 0.038 nan 8.230 nan 0.000 0.441 35 S N -0.830 114.754 115.700 -0.193 0.000 2.436 35 S HA 0.055 4.543 4.470 0.030 0.000 0.228 35 S C 0.401 174.549 174.600 -0.753 0.000 1.014 35 S CA 0.672 58.529 58.200 -0.571 0.000 0.950 35 S CB 0.052 62.686 63.200 -0.943 0.000 0.784 35 S HN 0.219 nan 8.310 nan 0.000 0.504 36 F N 1.090 121.089 119.950 0.082 0.000 2.660 36 F HA 0.351 4.897 4.527 0.032 0.000 0.352 36 F C -2.178 173.703 175.800 0.135 0.000 1.257 36 F CA -2.055 56.001 58.000 0.092 0.000 1.200 36 F CB 1.388 40.437 39.000 0.080 0.000 1.473 36 F HN -0.060 nan 8.300 nan 0.000 0.561 37 P HA -0.181 nan 4.420 nan 0.000 0.221 37 P C 1.744 179.167 177.300 0.205 0.000 1.145 37 P CA 1.563 64.782 63.100 0.198 0.000 0.795 37 P CB -0.243 31.524 31.700 0.111 0.000 0.775 38 T N -2.831 111.850 114.554 0.212 0.000 2.929 38 T HA -0.156 4.212 4.350 0.030 0.000 0.271 38 T C 1.705 176.555 174.700 0.249 0.000 1.085 38 T CA 2.002 64.211 62.100 0.180 0.000 1.125 38 T CB -1.786 67.178 68.868 0.160 0.000 0.874 38 T HN 0.273 nan 8.240 nan 0.000 0.494 39 T N -0.225 114.543 114.554 0.357 0.000 2.962 39 T HA 0.047 4.415 4.350 0.030 0.000 0.270 39 T C 1.778 176.850 174.700 0.620 0.000 1.088 39 T CA 0.783 63.181 62.100 0.497 0.000 1.127 39 T CB -0.469 68.638 68.868 0.399 0.000 0.883 39 T HN 0.451 nan 8.240 nan 0.000 0.493 40 K N 1.466 122.117 120.400 0.418 0.000 2.362 40 K HA -0.026 4.312 4.320 0.030 0.000 0.200 40 K C 2.547 179.235 176.600 0.146 0.000 1.046 40 K CA 1.396 57.804 56.287 0.201 0.000 0.952 40 K CB -0.433 32.054 32.500 -0.021 0.000 0.753 40 K HN 0.681 nan 8.250 nan 0.000 0.466 41 T N -1.782 112.810 114.554 0.063 0.000 2.977 41 T HA -0.178 4.190 4.350 0.030 0.000 0.271 41 T C 1.407 175.922 174.700 -0.309 0.000 1.105 41 T CA 0.981 62.983 62.100 -0.164 0.000 1.116 41 T CB -0.333 68.369 68.868 -0.278 0.000 0.878 41 T HN 0.206 nan 8.240 nan 0.000 0.509 42 Y N -0.026 120.294 120.300 0.034 0.000 2.511 42 Y HA 0.414 4.976 4.550 0.021 0.000 0.279 42 Y C 0.426 175.959 175.900 -0.611 0.000 1.157 42 Y CA -0.747 57.198 58.100 -0.259 0.000 1.300 42 Y CB 0.067 38.319 38.460 -0.347 0.000 1.052 42 Y HN 0.248 nan 8.280 nan 0.000 0.529 43 F N 0.059 119.976 119.950 -0.055 0.000 2.688 43 F HA 0.336 4.882 4.527 0.032 0.000 0.376 43 F C -1.788 173.919 175.800 -0.155 0.000 1.428 43 F CA -2.382 55.418 58.000 -0.334 0.000 1.156 43 F CB 0.562 39.102 39.000 -0.767 0.000 1.141 43 F HN -0.133 nan 8.300 nan 0.000 0.521 44 P HA -0.197 nan 4.420 nan 0.000 0.220 44 P C 1.136 178.557 177.300 0.201 0.000 1.148 44 P CA 1.664 64.835 63.100 0.120 0.000 0.803 44 P CB -0.107 31.628 31.700 0.059 0.000 0.782 45 H N -2.509 116.618 119.070 0.094 0.000 2.547 45 H HA 0.228 4.802 4.556 0.029 0.000 0.266 45 H C 0.571 176.111 175.328 0.353 0.000 0.988 45 H CA -0.647 55.502 56.048 0.168 0.000 1.147 45 H CB -1.353 28.515 29.762 0.177 0.000 1.365 45 H HN 0.160 nan 8.280 nan 0.000 0.589 46 F N 1.415 121.243 119.950 -0.203 0.000 2.399 46 F HA 0.180 4.727 4.527 0.034 0.000 0.328 46 F C 0.353 176.088 175.800 -0.109 0.000 1.084 46 F CA -1.362 56.517 58.000 -0.201 0.000 1.053 46 F CB 1.415 40.296 39.000 -0.199 0.000 1.209 46 F HN -0.007 nan 8.300 nan 0.000 0.502 47 D N 2.952 123.382 120.400 0.050 0.000 2.339 47 D HA 0.182 4.840 4.640 0.030 0.000 0.241 47 D C 0.269 176.579 176.300 0.016 0.000 1.183 47 D CA 0.109 54.111 54.000 0.004 0.000 0.859 47 D CB 0.682 41.460 40.800 -0.036 0.000 1.067 47 D HN 0.413 nan 8.370 nan 0.000 0.484 48 L N 2.624 123.836 121.223 -0.018 0.000 2.592 48 L HA 0.082 4.440 4.340 0.030 0.000 0.227 48 L C 1.086 177.958 176.870 0.003 0.000 1.127 48 L CA -0.204 54.581 54.840 -0.093 0.000 0.884 48 L CB -0.388 41.471 42.059 -0.333 0.000 1.065 48 L HN 0.393 nan 8.230 nan 0.000 0.457 49 S N -1.031 114.685 115.700 0.026 0.000 2.566 49 S HA -0.106 4.382 4.470 0.030 0.000 0.280 49 S C 0.314 174.990 174.600 0.126 0.000 1.343 49 S CA -0.348 57.892 58.200 0.067 0.000 1.036 49 S CB 0.318 63.541 63.200 0.039 0.000 0.866 49 S HN 0.311 nan 8.310 nan 0.000 0.526 50 H N 2.015 121.103 119.070 0.030 0.000 3.187 50 H HA 0.272 4.846 4.556 0.029 0.000 0.286 50 H C 1.634 176.981 175.328 0.032 0.000 0.944 50 H CA 1.053 57.124 56.048 0.038 0.000 1.429 50 H CB -0.707 29.071 29.762 0.028 0.000 1.483 50 H HN 1.283 nan 8.280 nan 0.000 0.555 51 G N 3.696 112.367 108.800 -0.215 0.000 2.179 51 G HA2 -0.305 3.673 3.960 0.030 0.000 0.257 51 G HA3 -0.305 3.673 3.960 0.030 0.000 0.257 51 G C 0.502 175.335 174.900 -0.112 0.000 1.010 51 G CA 0.642 45.576 45.100 -0.277 0.000 0.736 51 G HN 1.022 nan 8.290 nan 0.000 0.513 52 S N -0.374 115.307 115.700 -0.030 0.000 2.558 52 S HA 0.487 4.975 4.470 0.030 0.000 0.291 52 S C 1.892 176.468 174.600 -0.041 0.000 1.306 52 S CA 0.669 58.852 58.200 -0.029 0.000 1.056 52 S CB 1.149 64.350 63.200 0.002 0.000 0.836 52 S HN 1.762 nan 8.310 nan 0.000 0.504 53 A N 3.823 126.603 122.820 -0.067 0.000 2.015 53 A HA -0.057 4.281 4.320 0.030 0.000 0.219 53 A C 2.250 179.774 177.584 -0.099 0.000 1.163 53 A CA 1.442 53.438 52.037 -0.067 0.000 0.646 53 A CB -0.632 18.328 19.000 -0.067 0.000 0.806 53 A HN 0.958 nan 8.150 nan 0.000 0.448 54 Q N -0.654 119.022 119.800 -0.207 0.000 2.083 54 Q HA -0.082 4.276 4.340 0.030 0.000 0.198 54 Q C 2.131 178.013 176.000 -0.198 0.000 0.969 54 Q CA 1.512 57.051 55.803 -0.440 0.000 0.838 54 Q CB -0.218 27.909 28.738 -1.018 0.000 0.900 54 Q HN 0.492 nan 8.270 nan 0.000 0.436 55 V N 1.280 121.177 119.914 -0.028 0.000 2.295 55 V HA -0.282 3.856 4.120 0.030 0.000 0.246 55 V C 1.918 178.118 176.094 0.176 0.000 1.049 55 V CA 1.923 64.361 62.300 0.229 0.000 1.024 55 V CB -0.382 31.602 31.823 0.268 0.000 0.648 55 V HN 0.299 nan 8.190 nan 0.000 0.447 56 K N 0.537 120.986 120.400 0.082 0.000 2.057 56 K HA -0.094 4.244 4.320 0.030 0.000 0.207 56 K C 2.258 178.904 176.600 0.077 0.000 1.049 56 K CA 1.490 57.818 56.287 0.068 0.000 0.931 56 K CB -0.790 31.727 32.500 0.028 0.000 0.714 56 K HN 0.526 nan 8.250 nan 0.000 0.440 57 G N 0.614 109.454 108.800 0.067 0.000 2.446 57 G HA2 -0.330 3.648 3.960 0.030 0.000 0.217 57 G HA3 -0.330 3.648 3.960 0.030 0.000 0.217 57 G C 1.362 176.361 174.900 0.165 0.000 1.168 57 G CA 1.365 46.516 45.100 0.084 0.000 0.771 57 G HN 0.345 nan 8.290 nan 0.000 0.551 58 H N 0.771 119.933 119.070 0.153 0.000 2.387 58 H HA 0.023 4.597 4.556 0.030 0.000 0.299 58 H C 2.707 178.152 175.328 0.195 0.000 1.090 58 H CA 1.747 57.953 56.048 0.264 0.000 1.332 58 H CB -0.582 29.489 29.762 0.514 0.000 1.386 58 H HN 0.245 nan 8.280 nan 0.000 0.516 59 G N 0.544 109.397 108.800 0.088 0.000 2.440 59 G HA2 -0.320 3.658 3.960 0.030 0.000 0.218 59 G HA3 -0.320 3.658 3.960 0.030 0.000 0.218 59 G C 1.749 176.661 174.900 0.021 0.000 1.154 59 G CA 0.848 45.971 45.100 0.038 0.000 0.767 59 G HN 0.382 nan 8.290 nan 0.000 0.552 60 K N 0.465 120.885 120.400 0.034 0.000 2.026 60 K HA -0.064 4.274 4.320 0.030 0.000 0.208 60 K C 2.574 179.192 176.600 0.029 0.000 1.048 60 K CA 1.212 57.519 56.287 0.034 0.000 0.929 60 K CB -0.198 32.322 32.500 0.033 0.000 0.713 60 K HN 0.203 nan 8.250 nan 0.000 0.439 61 K N 0.309 120.713 120.400 0.007 0.000 2.063 61 K HA -0.121 4.217 4.320 0.030 0.000 0.208 61 K C 2.076 178.666 176.600 -0.017 0.000 1.048 61 K CA 1.391 57.683 56.287 0.009 0.000 0.928 61 K CB -0.131 32.372 32.500 0.005 0.000 0.713 61 K HN 0.004 nan 8.250 nan 0.000 0.442 62 V N 1.414 121.255 119.914 -0.121 0.000 2.358 62 V HA -0.247 3.890 4.120 0.030 0.000 0.246 62 V C 2.407 178.533 176.094 0.053 0.000 1.047 62 V CA 1.964 64.229 62.300 -0.058 0.000 1.035 62 V CB -0.678 31.059 31.823 -0.144 0.000 0.658 62 V HN 0.350 nan 8.190 nan 0.000 0.452 63 A N 0.193 123.074 122.820 0.101 0.000 1.883 63 A HA -0.273 4.065 4.320 0.030 0.000 0.217 63 A C 1.983 179.723 177.584 0.260 0.000 1.186 63 A CA 2.137 54.325 52.037 0.252 0.000 0.624 63 A CB -0.718 18.408 19.000 0.210 0.000 0.822 63 A HN 0.548 nan 8.150 nan 0.000 0.444 64 D N 0.204 120.697 120.400 0.155 0.000 2.123 64 D HA -0.100 4.558 4.640 0.030 0.000 0.196 64 D C 2.172 178.533 176.300 0.102 0.000 0.992 64 D CA 1.625 55.706 54.000 0.135 0.000 0.833 64 D CB -0.546 40.309 40.800 0.091 0.000 0.954 64 D HN 0.453 nan 8.370 nan 0.000 0.455 65 A N 0.707 123.567 122.820 0.067 0.000 1.933 65 A HA -0.108 4.230 4.320 0.030 0.000 0.218 65 A C 2.393 179.973 177.584 -0.006 0.000 1.175 65 A CA 0.785 52.841 52.037 0.032 0.000 0.628 65 A CB -0.697 18.322 19.000 0.031 0.000 0.814 65 A HN 0.203 nan 8.150 nan 0.000 0.444 66 L N -0.775 120.428 121.223 -0.034 0.000 2.046 66 L HA -0.168 4.190 4.340 0.030 0.000 0.208 66 L C 2.771 179.423 176.870 -0.364 0.000 1.077 66 L CA 1.791 56.502 54.840 -0.215 0.000 0.747 66 L CB -1.079 40.761 42.059 -0.366 0.000 0.896 66 L HN 0.350 nan 8.230 nan 0.000 0.432 67 T N -0.540 113.922 114.554 -0.154 0.000 2.720 67 T HA -0.226 4.142 4.350 0.030 0.000 0.268 67 T C 1.674 176.396 174.700 0.038 0.000 1.037 67 T CA 1.983 64.101 62.100 0.029 0.000 1.144 67 T CB -0.341 68.755 68.868 0.379 0.000 0.864 67 T HN 0.315 nan 8.240 nan 0.000 0.444 68 N N 1.072 119.818 118.700 0.076 0.000 2.142 68 N HA -0.006 4.752 4.740 0.030 0.000 0.186 68 N C 1.888 177.513 175.510 0.191 0.000 1.023 68 N CA 1.310 54.446 53.050 0.142 0.000 0.852 68 N CB -0.371 38.155 38.487 0.065 0.000 0.998 68 N HN 0.347 nan 8.380 nan 0.000 0.424 69 A N -0.116 122.761 122.820 0.095 0.000 1.898 69 A HA -0.039 4.299 4.320 0.030 0.000 0.216 69 A C 2.368 180.083 177.584 0.219 0.000 1.181 69 A CA 1.425 53.552 52.037 0.151 0.000 0.620 69 A CB -0.838 18.197 19.000 0.059 0.000 0.819 69 A HN 0.176 nan 8.150 nan 0.000 0.442 70 V N -0.023 119.931 119.914 0.065 0.000 2.261 70 V HA -0.266 3.872 4.120 0.030 0.000 0.246 70 V C 3.086 179.147 176.094 -0.054 0.000 1.047 70 V CA 1.991 64.194 62.300 -0.162 0.000 1.015 70 V CB -1.320 30.241 31.823 -0.437 0.000 0.642 70 V HN 0.612 nan 8.190 nan 0.000 0.446 71 A N -0.418 122.408 122.820 0.011 0.000 1.917 71 A HA -0.251 4.086 4.320 0.030 0.000 0.219 71 A C 1.707 179.136 177.584 -0.259 0.000 1.182 71 A CA 2.155 54.154 52.037 -0.063 0.000 0.633 71 A CB -0.716 18.294 19.000 0.017 0.000 0.819 71 A HN 0.755 nan 8.150 nan 0.000 0.448 72 H N -0.619 118.460 119.070 0.015 0.000 2.550 72 H HA 0.287 4.861 4.556 0.030 0.000 0.304 72 H C 1.557 176.906 175.328 0.034 0.000 1.086 72 H CA 0.272 56.332 56.048 0.020 0.000 1.089 72 H CB -0.302 29.472 29.762 0.020 0.000 1.528 72 H HN 0.288 nan 8.280 nan 0.000 0.539 73 V N -1.819 118.152 119.914 0.096 0.000 2.363 73 V HA -0.321 3.817 4.120 0.030 0.000 0.254 73 V C 1.650 177.800 176.094 0.093 0.000 1.074 73 V CA 2.097 64.465 62.300 0.114 0.000 1.069 73 V CB -0.044 31.803 31.823 0.039 0.000 0.659 73 V HN 0.388 nan 8.190 nan 0.000 0.455 74 D N 0.132 120.566 120.400 0.058 0.000 2.269 74 D HA -0.037 4.620 4.640 0.030 0.000 0.208 74 D C 0.962 177.296 176.300 0.057 0.000 0.963 74 D CA 1.807 55.832 54.000 0.043 0.000 0.864 74 D CB 0.062 40.872 40.800 0.017 0.000 0.936 74 D HN 0.720 nan 8.370 nan 0.000 0.505 75 D N -0.660 119.794 120.400 0.091 0.000 2.992 75 D HA 0.127 4.785 4.640 0.030 0.000 0.372 75 D C 1.362 177.708 176.300 0.078 0.000 1.374 75 D CA -0.125 53.927 54.000 0.087 0.000 0.769 75 D CB 0.014 40.892 40.800 0.130 0.000 1.215 75 D HN -0.186 nan 8.370 nan 0.000 0.473 76 M N 0.118 119.753 119.600 0.058 0.000 2.080 76 M HA -0.047 4.451 4.480 0.030 0.000 0.260 76 M C -0.803 175.485 176.300 -0.021 0.000 1.068 76 M CA 1.771 57.084 55.300 0.022 0.000 1.109 76 M CB -1.158 31.443 32.600 0.002 0.000 1.342 76 M HN 0.129 nan 8.290 nan 0.000 0.405 77 P HA -0.166 nan 4.420 nan 0.000 0.216 77 P C 0.649 177.933 177.300 -0.027 0.000 1.154 77 P CA 1.624 64.706 63.100 -0.030 0.000 0.865 77 P CB -0.174 31.513 31.700 -0.021 0.000 0.789 78 N N -1.339 117.352 118.700 -0.016 0.000 2.173 78 N HA -0.017 4.740 4.740 0.030 0.000 0.184 78 N C 1.788 177.258 175.510 -0.066 0.000 1.025 78 N CA 1.064 54.100 53.050 -0.023 0.000 0.852 78 N CB -0.737 37.751 38.487 0.002 0.000 0.998 78 N HN -0.060 nan 8.380 nan 0.000 0.427 79 A N 0.406 123.166 122.820 -0.101 0.000 1.948 79 A HA -0.102 4.236 4.320 0.030 0.000 0.220 79 A C 1.581 179.067 177.584 -0.162 0.000 1.177 79 A CA 1.273 53.152 52.037 -0.264 0.000 0.636 79 A CB -0.572 18.222 19.000 -0.344 0.000 0.815 79 A HN 0.294 nan 8.150 nan 0.000 0.449 80 L N 0.235 121.403 121.223 -0.092 0.000 2.769 80 L HA 0.059 4.417 4.340 0.030 0.000 0.240 80 L C 2.250 179.100 176.870 -0.033 0.000 1.163 80 L CA 0.545 55.349 54.840 -0.061 0.000 0.962 80 L CB 0.032 42.048 42.059 -0.071 0.000 1.258 80 L HN 0.526 nan 8.230 nan 0.000 0.513 81 S N 0.851 116.536 115.700 -0.026 0.000 2.374 81 S HA -0.273 4.215 4.470 0.030 0.000 0.227 81 S C 2.213 176.823 174.600 0.016 0.000 1.037 81 S CA 1.204 59.401 58.200 -0.005 0.000 1.024 81 S CB -0.246 62.955 63.200 0.002 0.000 0.861 81 S HN 0.396 nan 8.310 nan 0.000 0.456 82 A N 1.580 124.411 122.820 0.017 0.000 1.908 82 A HA 0.014 4.352 4.320 0.030 0.000 0.218 82 A C 2.284 179.906 177.584 0.063 0.000 1.181 82 A CA 1.751 53.810 52.037 0.037 0.000 0.627 82 A CB -0.915 18.104 19.000 0.032 0.000 0.818 82 A HN 0.512 nan 8.150 nan 0.000 0.445 83 L N 0.383 121.653 121.223 0.077 0.000 2.072 83 L HA -0.089 4.269 4.340 0.030 0.000 0.205 83 L C 2.820 179.810 176.870 0.200 0.000 1.079 83 L CA 2.365 57.306 54.840 0.168 0.000 0.752 83 L CB -0.483 41.646 42.059 0.116 0.000 0.906 83 L HN 0.468 nan 8.230 nan 0.000 0.436 84 S N -1.326 114.415 115.700 0.068 0.000 2.383 84 S HA -0.156 4.332 4.470 0.030 0.000 0.227 84 S C 1.645 176.240 174.600 -0.008 0.000 1.026 84 S CA 1.011 59.233 58.200 0.036 0.000 0.981 84 S CB -0.531 62.654 63.200 -0.026 0.000 0.818 84 S HN 0.402 nan 8.310 nan 0.000 0.472 85 D N 1.731 122.121 120.400 -0.016 0.000 2.092 85 D HA -0.069 4.589 4.640 0.030 0.000 0.193 85 D C 1.935 178.149 176.300 -0.144 0.000 0.994 85 D CA 0.889 54.832 54.000 -0.094 0.000 0.828 85 D CB -0.600 40.246 40.800 0.078 0.000 0.963 85 D HN 0.284 nan 8.370 nan 0.000 0.450 86 L N 0.619 121.841 121.223 -0.001 0.000 2.013 86 L HA -0.228 4.130 4.340 0.030 0.000 0.212 86 L C 2.064 178.856 176.870 -0.130 0.000 1.073 86 L CA 2.025 56.842 54.840 -0.039 0.000 0.753 86 L CB -0.780 41.273 42.059 -0.011 0.000 0.890 86 L HN 0.090 nan 8.230 nan 0.000 0.432 87 H N -0.801 118.261 119.070 -0.014 0.000 2.389 87 H HA 0.073 4.645 4.556 0.027 0.000 0.299 87 H C 2.150 177.368 175.328 -0.184 0.000 1.081 87 H CA 1.444 57.526 56.048 0.057 0.000 1.345 87 H CB -0.354 29.585 29.762 0.295 0.000 1.393 87 H HN 0.518 nan 8.280 nan 0.000 0.520 88 A N 0.241 122.901 122.820 -0.266 0.000 1.898 88 A HA -0.159 4.178 4.320 0.030 0.000 0.216 88 A C 1.400 178.614 177.584 -0.616 0.000 1.181 88 A CA 1.698 53.262 52.037 -0.789 0.000 0.620 88 A CB -0.169 18.420 19.000 -0.685 0.000 0.819 88 A HN 0.447 nan 8.150 nan 0.000 0.442 89 H N -2.364 116.600 119.070 -0.176 0.000 2.750 89 H HA 0.189 4.760 4.556 0.026 0.000 0.263 89 H C 1.728 176.987 175.328 -0.114 0.000 0.964 89 H CA 1.353 57.321 56.048 -0.134 0.000 1.205 89 H CB 0.493 30.210 29.762 -0.075 0.000 1.454 89 H HN 0.463 nan 8.280 nan 0.000 0.503 90 K N 1.025 121.407 120.400 -0.030 0.000 2.363 90 K HA 0.192 4.530 4.320 0.030 0.000 0.215 90 K C 1.970 178.516 176.600 -0.090 0.000 1.179 90 K CA 0.267 56.524 56.287 -0.050 0.000 0.856 90 K CB -0.369 32.106 32.500 -0.041 0.000 1.371 90 K HN 0.076 nan 8.250 nan 0.000 0.455 91 L N 0.689 121.830 121.223 -0.137 0.000 2.027 91 L HA 0.040 4.398 4.340 0.030 0.000 0.206 91 L C 0.485 177.329 176.870 -0.042 0.000 1.074 91 L CA 1.104 55.865 54.840 -0.130 0.000 0.745 91 L CB -0.288 41.609 42.059 -0.270 0.000 0.898 91 L HN 0.268 nan 8.230 nan 0.000 0.433 92 R N -0.746 119.704 120.500 -0.082 0.000 3.422 92 R HA -0.131 4.226 4.340 0.030 0.000 0.267 92 R C -0.659 175.737 176.300 0.160 0.000 1.074 92 R CA -0.029 56.021 56.100 -0.083 0.000 0.718 92 R CB -2.123 28.135 30.300 -0.069 0.000 1.157 92 R HN 0.071 nan 8.270 nan 0.000 0.440 93 V N 0.924 120.960 119.914 0.203 0.000 2.655 93 V HA -0.022 4.116 4.120 0.030 0.000 0.300 93 V C 1.262 177.497 176.094 0.234 0.000 1.044 93 V CA -0.064 62.194 62.300 -0.071 0.000 1.095 93 V CB 1.015 32.650 31.823 -0.314 0.000 0.952 93 V HN 0.255 nan 8.190 nan 0.000 0.485 94 D N 6.060 126.588 120.400 0.215 0.000 2.493 94 D HA 0.026 4.684 4.640 0.030 0.000 0.240 94 D C -1.617 174.804 176.300 0.202 0.000 1.142 94 D CA -1.125 53.032 54.000 0.261 0.000 0.872 94 D CB 1.788 42.741 40.800 0.256 0.000 1.173 94 D HN 0.275 nan 8.370 nan 0.000 0.467 95 P HA -0.164 nan 4.420 nan 0.000 0.220 95 P C 1.449 178.846 177.300 0.161 0.000 1.144 95 P CA 0.821 63.986 63.100 0.108 0.000 0.800 95 P CB 0.111 31.713 31.700 -0.163 0.000 0.772 96 V N -3.279 116.684 119.914 0.082 0.000 2.759 96 V HA -0.217 3.921 4.120 0.030 0.000 0.256 96 V C 1.541 177.632 176.094 -0.004 0.000 1.080 96 V CA 1.923 64.241 62.300 0.030 0.000 1.101 96 V CB -1.839 29.992 31.823 0.013 0.000 0.698 96 V HN 0.058 nan 8.190 nan 0.000 0.477 97 N N 0.502 119.189 118.700 -0.021 0.000 2.331 97 N HA 0.044 4.802 4.740 0.030 0.000 0.180 97 N C 1.447 176.802 175.510 -0.258 0.000 1.019 97 N CA 1.434 54.383 53.050 -0.168 0.000 0.881 97 N CB -0.458 37.860 38.487 -0.283 0.000 0.972 97 N HN 0.523 nan 8.380 nan 0.000 0.435 98 F N 1.708 121.575 119.950 -0.138 0.000 2.126 98 F HA -0.123 4.417 4.527 0.023 0.000 0.299 98 F C 2.108 177.832 175.800 -0.127 0.000 1.096 98 F CA 1.046 58.959 58.000 -0.143 0.000 1.255 98 F CB -0.125 38.766 39.000 -0.183 0.000 0.997 98 F HN -0.040 nan 8.300 nan 0.000 0.479 99 K N 0.344 120.762 120.400 0.030 0.000 2.103 99 K HA -0.160 4.178 4.320 0.030 0.000 0.207 99 K C 2.050 178.591 176.600 -0.098 0.000 1.048 99 K CA 1.351 57.619 56.287 -0.032 0.000 0.930 99 K CB -0.722 31.737 32.500 -0.068 0.000 0.716 99 K HN 0.363 nan 8.250 nan 0.000 0.444 100 L N 0.524 121.610 121.223 -0.229 0.000 2.072 100 L HA -0.152 4.206 4.340 0.030 0.000 0.205 100 L C 2.520 179.304 176.870 -0.143 0.000 1.079 100 L CA 0.457 55.051 54.840 -0.411 0.000 0.752 100 L CB -0.516 41.158 42.059 -0.641 0.000 0.906 100 L HN 0.099 nan 8.230 nan 0.000 0.436 101 L N -0.457 120.695 121.223 -0.119 0.000 2.056 101 L HA -0.119 4.239 4.340 0.030 0.000 0.207 101 L C 2.557 179.422 176.870 -0.008 0.000 1.078 101 L CA 1.701 56.495 54.840 -0.076 0.000 0.749 101 L CB -0.530 41.451 42.059 -0.131 0.000 0.901 101 L HN 0.062 nan 8.230 nan 0.000 0.433 102 S N -1.158 114.552 115.700 0.017 0.000 2.356 102 S HA -0.266 4.222 4.470 0.030 0.000 0.223 102 S C 1.910 176.573 174.600 0.104 0.000 1.032 102 S CA 1.410 59.646 58.200 0.060 0.000 1.005 102 S CB -0.674 62.562 63.200 0.059 0.000 0.867 102 S HN 0.757 nan 8.310 nan 0.000 0.449 103 H N 1.036 120.130 119.070 0.040 0.000 2.265 103 H HA -0.124 4.450 4.556 0.030 0.000 0.295 103 H C 2.185 177.566 175.328 0.088 0.000 1.084 103 H CA 1.930 58.027 56.048 0.082 0.000 1.261 103 H CB -0.947 28.864 29.762 0.082 0.000 1.360 103 H HN 0.374 nan 8.280 nan 0.000 0.487 104 C N 0.012 119.281 119.300 -0.052 0.000 2.411 104 C HA -0.079 4.399 4.460 0.030 0.000 0.279 104 C C 3.055 177.984 174.990 -0.101 0.000 1.288 104 C CA 0.981 59.944 59.018 -0.091 0.000 1.764 104 C CB -1.213 26.538 27.740 0.019 0.000 1.974 104 C HN 0.542 nan 8.230 nan 0.000 0.498 105 L N -0.697 120.507 121.223 -0.032 0.000 2.131 105 L HA -0.071 4.287 4.340 0.030 0.000 0.206 105 L C 2.469 179.333 176.870 -0.011 0.000 1.087 105 L CA 0.682 55.535 54.840 0.023 0.000 0.767 105 L CB -0.448 41.679 42.059 0.114 0.000 0.917 105 L HN 0.223 nan 8.230 nan 0.000 0.441 106 L N -0.722 120.489 121.223 -0.021 0.000 2.017 106 L HA -0.192 4.166 4.340 0.030 0.000 0.208 106 L C 2.447 179.134 176.870 -0.304 0.000 1.073 106 L CA 1.621 56.439 54.840 -0.037 0.000 0.745 106 L CB -0.705 41.393 42.059 0.065 0.000 0.894 106 L HN -0.027 nan 8.230 nan 0.000 0.432 107 V N -0.963 118.745 119.914 -0.343 0.000 2.287 107 V HA -0.340 3.798 4.120 0.030 0.000 0.248 107 V C 2.451 178.345 176.094 -0.333 0.000 1.053 107 V CA 2.183 64.254 62.300 -0.383 0.000 1.027 107 V CB -1.002 30.591 31.823 -0.383 0.000 0.646 107 V HN 0.500 nan 8.190 nan 0.000 0.447 108 T N 0.531 114.942 114.554 -0.239 0.000 2.665 108 T HA -0.219 4.148 4.350 0.030 0.000 0.268 108 T C 1.858 176.395 174.700 -0.270 0.000 1.035 108 T CA 1.901 63.886 62.100 -0.192 0.000 1.151 108 T CB -0.362 68.427 68.868 -0.132 0.000 0.862 108 T HN 0.300 nan 8.240 nan 0.000 0.438 109 L N 0.665 121.713 121.223 -0.292 0.000 1.994 109 L HA -0.103 4.255 4.340 0.030 0.000 0.208 109 L C 3.116 179.717 176.870 -0.450 0.000 1.071 109 L CA 1.340 56.010 54.840 -0.284 0.000 0.745 109 L CB -0.809 41.220 42.059 -0.050 0.000 0.892 109 L HN 0.247 nan 8.230 nan 0.000 0.431 110 A N 0.102 122.370 122.820 -0.920 0.000 1.927 110 A HA -0.280 4.058 4.320 0.030 0.000 0.220 110 A C 2.457 179.744 177.584 -0.495 0.000 1.185 110 A CA 2.153 53.528 52.037 -1.103 0.000 0.639 110 A CB -0.815 17.384 19.000 -1.334 0.000 0.820 110 A HN 0.463 nan 8.150 nan 0.000 0.451 111 A N -2.254 120.303 122.820 -0.438 0.000 2.014 111 A HA -0.096 4.242 4.320 0.030 0.000 0.218 111 A C 1.951 179.244 177.584 -0.485 0.000 1.163 111 A CA 1.462 53.251 52.037 -0.413 0.000 0.652 111 A CB -0.549 18.194 19.000 -0.429 0.000 0.808 111 A HN 0.707 nan 8.150 nan 0.000 0.449 112 H N -2.026 116.843 119.070 -0.335 0.000 2.855 112 H HA 0.351 4.925 4.556 0.029 0.000 0.259 112 H C -0.013 175.202 175.328 -0.187 0.000 0.972 112 H CA 0.298 56.162 56.048 -0.306 0.000 1.213 112 H CB 0.576 29.994 29.762 -0.574 0.000 1.451 112 H HN 0.285 nan 8.280 nan 0.000 0.484 113 L N 2.872 124.069 121.223 -0.043 0.000 2.913 113 L HA 0.184 4.542 4.340 0.030 0.000 0.283 113 L C -1.732 175.174 176.870 0.060 0.000 1.336 113 L CA -1.048 53.812 54.840 0.034 0.000 0.815 113 L CB 1.442 43.550 42.059 0.083 0.000 1.188 113 L HN -0.043 nan 8.230 nan 0.000 0.551 114 P HA -0.221 nan 4.420 nan 0.000 0.215 114 P C 1.485 178.836 177.300 0.086 0.000 1.153 114 P CA 1.623 64.747 63.100 0.040 0.000 0.853 114 P CB 0.533 32.221 31.700 -0.020 0.000 0.788 115 A N 0.594 123.450 122.820 0.060 0.000 1.865 115 A HA -0.207 4.131 4.320 0.030 0.000 0.217 115 A C 2.164 179.790 177.584 0.071 0.000 1.191 115 A CA 2.032 54.101 52.037 0.054 0.000 0.623 115 A CB -1.317 17.706 19.000 0.039 0.000 0.826 115 A HN 0.118 nan 8.150 nan 0.000 0.444 116 E N -1.434 118.820 120.200 0.091 0.000 2.285 116 E HA 0.050 4.418 4.350 0.030 0.000 0.194 116 E C 0.344 177.023 176.600 0.132 0.000 0.997 116 E CA 0.118 56.578 56.400 0.098 0.000 0.845 116 E CB -0.201 29.565 29.700 0.110 0.000 0.782 116 E HN 0.546 nan 8.360 nan 0.000 0.491 117 F N 1.670 121.627 119.950 0.012 0.000 2.640 117 F HA 0.170 4.715 4.527 0.029 0.000 0.354 117 F C 0.136 175.956 175.800 0.033 0.000 1.213 117 F CA -0.013 57.993 58.000 0.010 0.000 1.314 117 F CB -0.158 38.819 39.000 -0.038 0.000 1.679 117 F HN -0.294 nan 8.300 nan 0.000 0.622 118 T N 3.861 118.322 114.554 -0.156 0.000 2.868 118 T HA 0.118 4.486 4.350 0.030 0.000 0.292 118 T C -1.282 173.300 174.700 -0.195 0.000 1.028 118 T CA -1.095 60.937 62.100 -0.115 0.000 1.059 118 T CB 1.499 70.333 68.868 -0.057 0.000 0.991 118 T HN 0.193 nan 8.240 nan 0.000 0.531 119 P HA -0.118 nan 4.420 nan 0.000 0.216 119 P C 1.172 178.402 177.300 -0.116 0.000 1.153 119 P CA 1.158 64.209 63.100 -0.083 0.000 0.858 119 P CB 0.059 31.734 31.700 -0.041 0.000 0.789 120 A N -0.877 121.888 122.820 -0.091 0.000 1.898 120 A HA -0.139 4.199 4.320 0.030 0.000 0.216 120 A C 2.338 179.875 177.584 -0.078 0.000 1.181 120 A CA 1.747 53.740 52.037 -0.073 0.000 0.620 120 A CB -1.617 17.355 19.000 -0.047 0.000 0.819 120 A HN 0.032 nan 8.150 nan 0.000 0.442 121 V N -0.489 119.360 119.914 -0.108 0.000 2.358 121 V HA -0.273 3.865 4.120 0.030 0.000 0.246 121 V C 2.406 178.426 176.094 -0.123 0.000 1.047 121 V CA 2.216 64.457 62.300 -0.098 0.000 1.035 121 V CB -1.047 30.724 31.823 -0.086 0.000 0.658 121 V HN 0.850 nan 8.190 nan 0.000 0.452 122 H N 0.297 119.055 119.070 -0.520 0.000 2.290 122 H HA -0.212 4.362 4.556 0.029 0.000 0.298 122 H C 2.272 177.508 175.328 -0.153 0.000 1.087 122 H CA 1.556 57.242 56.048 -0.602 0.000 1.291 122 H CB 0.061 29.345 29.762 -0.796 0.000 1.369 122 H HN 0.411 nan 8.280 nan 0.000 0.492 123 A N 0.134 122.910 122.820 -0.074 0.000 1.908 123 A HA -0.196 4.142 4.320 0.030 0.000 0.218 123 A C 2.611 180.209 177.584 0.024 0.000 1.181 123 A CA 1.889 53.880 52.037 -0.076 0.000 0.627 123 A CB -0.873 18.066 19.000 -0.102 0.000 0.818 123 A HN 0.504 nan 8.150 nan 0.000 0.445 124 S N -0.297 115.421 115.700 0.030 0.000 2.348 124 S HA -0.098 4.390 4.470 0.030 0.000 0.221 124 S C 1.853 176.538 174.600 0.142 0.000 1.033 124 S CA 1.495 59.731 58.200 0.060 0.000 1.010 124 S CB -0.463 62.750 63.200 0.023 0.000 0.891 124 S HN 0.502 nan 8.310 nan 0.000 0.442 125 L N 0.997 122.329 121.223 0.181 0.000 2.083 125 L HA -0.166 4.192 4.340 0.030 0.000 0.209 125 L C 2.334 179.393 176.870 0.316 0.000 1.083 125 L CA 1.351 56.370 54.840 0.299 0.000 0.752 125 L CB -0.518 41.732 42.059 0.318 0.000 0.899 125 L HN 0.285 nan 8.230 nan 0.000 0.433 126 D N 0.168 120.721 120.400 0.256 0.000 2.084 126 D HA -0.196 4.462 4.640 0.030 0.000 0.194 126 D C 2.173 178.555 176.300 0.136 0.000 0.990 126 D CA 1.388 55.511 54.000 0.206 0.000 0.826 126 D CB 0.157 41.071 40.800 0.190 0.000 0.971 126 D HN 0.083 nan 8.370 nan 0.000 0.453 127 K N -0.810 119.663 120.400 0.122 0.000 2.063 127 K HA -0.148 4.190 4.320 0.030 0.000 0.208 127 K C 2.080 178.747 176.600 0.112 0.000 1.048 127 K CA 0.995 57.334 56.287 0.087 0.000 0.928 127 K CB -0.354 32.191 32.500 0.075 0.000 0.713 127 K HN 0.201 nan 8.250 nan 0.000 0.442 128 F N 1.820 121.775 119.950 0.007 0.000 2.075 128 F HA -0.168 4.379 4.527 0.033 0.000 0.297 128 F C 1.753 177.540 175.800 -0.023 0.000 1.113 128 F CA 1.392 59.385 58.000 -0.013 0.000 1.218 128 F CB -0.394 38.601 39.000 -0.010 0.000 0.984 128 F HN -0.116 nan 8.300 nan 0.000 0.472 129 L N -0.130 121.024 121.223 -0.114 0.000 2.141 129 L HA -0.151 4.207 4.340 0.030 0.000 0.209 129 L C 2.751 179.494 176.870 -0.212 0.000 1.094 129 L CA 0.961 55.633 54.840 -0.280 0.000 0.763 129 L CB -1.074 40.972 42.059 -0.022 0.000 0.908 129 L HN 0.307 nan 8.230 nan 0.000 0.437 130 A N 0.214 122.968 122.820 -0.111 0.000 1.877 130 A HA -0.212 4.126 4.320 0.030 0.000 0.216 130 A C 2.499 179.990 177.584 -0.156 0.000 1.186 130 A CA 2.101 54.081 52.037 -0.095 0.000 0.620 130 A CB -0.667 18.306 19.000 -0.046 0.000 0.822 130 A HN 0.502 nan 8.150 nan 0.000 0.443 131 S N -0.482 115.119 115.700 -0.165 0.000 2.406 131 S HA -0.060 4.428 4.470 0.030 0.000 0.228 131 S C 1.691 176.140 174.600 -0.252 0.000 1.020 131 S CA 1.105 59.202 58.200 -0.171 0.000 0.965 131 S CB -0.687 62.455 63.200 -0.098 0.000 0.798 131 S HN 0.217 nan 8.310 nan 0.000 0.488 132 V N 2.234 121.917 119.914 -0.385 0.000 2.343 132 V HA -0.160 3.978 4.120 0.030 0.000 0.247 132 V C 2.782 178.677 176.094 -0.332 0.000 1.051 132 V CA 2.070 64.130 62.300 -0.400 0.000 1.036 132 V CB -1.082 30.392 31.823 -0.581 0.000 0.654 132 V HN 0.523 nan 8.190 nan 0.000 0.451 133 S N -0.495 115.023 115.700 -0.304 0.000 2.370 133 S HA -0.224 4.264 4.470 0.030 0.000 0.226 133 S C 2.094 176.373 174.600 -0.534 0.000 1.033 133 S CA 2.045 60.015 58.200 -0.384 0.000 1.011 133 S CB -0.418 62.668 63.200 -0.190 0.000 0.852 133 S HN 0.676 nan 8.310 nan 0.000 0.457 134 T N 1.967 116.309 114.554 -0.354 0.000 2.708 134 T HA -0.061 4.307 4.350 0.030 0.000 0.266 134 T C 1.927 176.448 174.700 -0.299 0.000 1.037 134 T CA 1.238 63.154 62.100 -0.306 0.000 1.146 134 T CB -0.390 68.359 68.868 -0.197 0.000 0.865 134 T HN 0.179 nan 8.240 nan 0.000 0.435 135 V N 1.581 121.337 119.914 -0.264 0.000 2.343 135 V HA -0.103 4.035 4.120 0.030 0.000 0.247 135 V C 2.459 178.412 176.094 -0.235 0.000 1.051 135 V CA 1.395 63.571 62.300 -0.207 0.000 1.036 135 V CB -0.588 31.135 31.823 -0.167 0.000 0.654 135 V HN 0.463 nan 8.190 nan 0.000 0.451 136 L N 0.583 121.595 121.223 -0.352 0.000 2.275 136 L HA -0.091 4.267 4.340 0.030 0.000 0.215 136 L C 2.277 178.894 176.870 -0.423 0.000 1.119 136 L CA 1.971 56.577 54.840 -0.391 0.000 0.790 136 L CB -0.698 41.048 42.059 -0.522 0.000 0.919 136 L HN 0.623 nan 8.230 nan 0.000 0.443 137 T N -5.461 108.726 114.554 -0.612 0.000 3.092 137 T HA 0.026 4.394 4.350 0.030 0.000 0.258 137 T C 1.758 176.274 174.700 -0.307 0.000 1.031 137 T CA 0.410 62.075 62.100 -0.726 0.000 0.925 137 T CB 0.188 68.390 68.868 -1.110 0.000 1.036 137 T HN 0.290 nan 8.240 nan 0.000 0.544 138 S N 2.207 117.804 115.700 -0.172 0.000 2.399 138 S HA -0.020 4.468 4.470 0.030 0.000 0.231 138 S C 1.635 176.242 174.600 0.011 0.000 1.022 138 S CA 0.439 58.589 58.200 -0.084 0.000 0.983 138 S CB -0.487 62.663 63.200 -0.084 0.000 0.803 138 S HN 0.528 nan 8.310 nan 0.000 0.480 139 K N -0.143 120.294 120.400 0.061 0.000 2.446 139 K HA 0.246 4.584 4.320 0.030 0.000 0.203 139 K C 0.493 177.180 176.600 0.146 0.000 1.027 139 K CA -0.192 56.148 56.287 0.087 0.000 1.166 139 K CB -0.093 32.410 32.500 0.004 0.000 0.869 139 K HN 0.501 nan 8.250 nan 0.000 0.504 140 Y N 1.651 121.920 120.300 -0.052 0.000 2.293 140 Y HA -0.197 4.364 4.550 0.017 0.000 0.291 140 Y C 1.172 177.092 175.900 0.034 0.000 1.137 140 Y CA 0.629 58.717 58.100 -0.020 0.000 1.202 140 Y CB 0.388 38.829 38.460 -0.031 0.000 0.990 140 Y HN 0.156 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.602 120.500 0.169 0.000 2.786 141 R HA 0.000 4.358 4.340 0.030 0.000 0.208 141 R CA 0.000 56.163 56.100 0.105 0.000 0.921 141 R CB 0.000 30.356 30.300 0.094 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535