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 1a0u_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 0.016 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 4.433 125.674 121.223 0.030 0.000 2.360 2 L HA 0.509 4.853 4.340 0.007 0.000 0.276 2 L C 1.019 177.904 176.870 0.024 0.000 1.121 2 L CA 0.269 55.134 54.840 0.041 0.000 0.845 2 L CB 1.443 43.547 42.059 0.075 0.000 1.143 2 L HN 0.836 nan 8.230 nan 0.000 0.452 3 S N 3.112 118.823 115.700 0.018 0.000 2.645 3 S HA 0.367 4.841 4.470 0.007 0.000 0.266 3 S C -1.871 172.733 174.600 0.006 0.000 1.258 3 S CA -1.167 57.038 58.200 0.008 0.000 0.990 3 S CB 1.214 64.417 63.200 0.004 0.000 0.967 3 S HN 0.396 nan 8.310 nan 0.000 0.556 4 P HA 0.032 nan 4.420 nan 0.000 0.217 4 P C 1.493 178.790 177.300 -0.005 0.000 1.150 4 P CA 1.709 64.808 63.100 -0.002 0.000 0.832 4 P CB -0.243 31.456 31.700 -0.002 0.000 0.787 5 A N -0.050 122.767 122.820 -0.005 0.000 1.902 5 A HA -0.215 4.109 4.320 0.007 0.000 0.217 5 A C 2.037 179.616 177.584 -0.009 0.000 1.181 5 A CA 1.955 53.988 52.037 -0.007 0.000 0.623 5 A CB -1.415 17.581 19.000 -0.007 0.000 0.818 5 A HN 0.077 nan 8.150 nan 0.000 0.443 6 D N 0.055 120.453 120.400 -0.003 0.000 2.092 6 D HA -0.156 4.488 4.640 0.007 0.000 0.193 6 D C 1.929 178.217 176.300 -0.020 0.000 0.994 6 D CA 1.644 55.644 54.000 0.000 0.000 0.828 6 D CB -0.341 40.472 40.800 0.022 0.000 0.963 6 D HN 0.515 nan 8.370 nan 0.000 0.450 7 K N 0.109 120.499 120.400 -0.017 0.000 2.103 7 K HA -0.100 4.224 4.320 0.007 0.000 0.207 7 K C 2.201 178.768 176.600 -0.055 0.000 1.048 7 K CA 1.311 57.574 56.287 -0.041 0.000 0.930 7 K CB -0.255 32.234 32.500 -0.020 0.000 0.716 7 K HN 0.082 nan 8.250 nan 0.000 0.444 8 T N 1.401 115.936 114.554 -0.032 0.000 2.674 8 T HA -0.102 4.252 4.350 0.007 0.000 0.265 8 T C 1.593 176.278 174.700 -0.024 0.000 1.039 8 T CA 1.381 63.467 62.100 -0.025 0.000 1.150 8 T CB -0.310 68.550 68.868 -0.014 0.000 0.864 8 T HN 0.195 nan 8.240 nan 0.000 0.427 9 N N 1.022 119.708 118.700 -0.023 0.000 2.061 9 N HA -0.093 4.651 4.740 0.007 0.000 0.193 9 N C 1.978 177.477 175.510 -0.018 0.000 1.030 9 N CA 0.879 53.921 53.050 -0.014 0.000 0.856 9 N CB -0.941 37.539 38.487 -0.013 0.000 1.023 9 N HN 0.189 nan 8.380 nan 0.000 0.424 10 V N 1.582 121.453 119.914 -0.072 0.000 2.295 10 V HA -0.202 3.922 4.120 0.007 0.000 0.246 10 V C 2.218 178.254 176.094 -0.097 0.000 1.049 10 V CA 1.528 63.731 62.300 -0.162 0.000 1.024 10 V CB -0.366 31.198 31.823 -0.433 0.000 0.648 10 V HN 0.329 nan 8.190 nan 0.000 0.447 11 K N -0.031 120.316 120.400 -0.087 0.000 2.097 11 K HA -0.143 4.181 4.320 0.007 0.000 0.206 11 K C 2.276 178.902 176.600 0.044 0.000 1.049 11 K CA 1.420 57.697 56.287 -0.017 0.000 0.933 11 K CB -0.380 32.102 32.500 -0.030 0.000 0.717 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 A N 1.718 124.555 122.820 0.028 0.000 1.835 12 A HA -0.128 4.196 4.320 0.007 0.000 0.215 12 A C 2.432 180.056 177.584 0.067 0.000 1.199 12 A CA 1.913 53.973 52.037 0.039 0.000 0.615 12 A CB -0.938 18.077 19.000 0.025 0.000 0.838 12 A HN 0.315 nan 8.150 nan 0.000 0.444 13 A N -1.656 121.218 122.820 0.090 0.000 1.892 13 A HA -0.256 4.068 4.320 0.007 0.000 0.218 13 A C 2.178 179.853 177.584 0.152 0.000 1.188 13 A CA 1.611 53.727 52.037 0.133 0.000 0.631 13 A CB -1.045 18.061 19.000 0.177 0.000 0.822 13 A HN 0.837 nan 8.150 nan 0.000 0.447 14 W N 0.539 121.837 121.300 -0.004 0.000 2.425 14 W HA -0.089 4.576 4.660 0.008 0.000 0.277 14 W C 2.134 178.656 176.519 0.005 0.000 1.231 14 W CA 1.178 58.524 57.345 0.001 0.000 1.248 14 W CB -0.326 29.106 29.460 -0.048 0.000 1.117 14 W HN 0.425 nan 8.180 nan 0.000 0.568 15 G N 0.845 109.698 108.800 0.089 0.000 2.422 15 G HA2 -0.275 3.689 3.960 0.007 0.000 0.218 15 G HA3 -0.275 3.689 3.960 0.007 0.000 0.218 15 G C 1.595 176.466 174.900 -0.048 0.000 1.146 15 G CA 0.706 45.818 45.100 0.020 0.000 0.769 15 G HN 0.067 nan 8.290 nan 0.000 0.547 16 K N 0.320 120.697 120.400 -0.040 0.000 2.217 16 K HA 0.075 4.399 4.320 0.007 0.000 0.202 16 K C 2.585 179.134 176.600 -0.086 0.000 1.051 16 K CA 0.360 56.627 56.287 -0.033 0.000 0.952 16 K CB -0.486 32.022 32.500 0.013 0.000 0.736 16 K HN 0.280 nan 8.250 nan 0.000 0.453 17 V N 0.945 120.718 119.914 -0.236 0.000 2.255 17 V HA -0.239 3.885 4.120 0.007 0.000 0.247 17 V C 1.893 177.763 176.094 -0.373 0.000 1.051 17 V CA 1.999 64.050 62.300 -0.416 0.000 1.018 17 V CB -1.247 29.994 31.823 -0.971 0.000 0.641 17 V HN 0.601 nan 8.190 nan 0.000 0.445 18 G N 0.125 108.708 108.800 -0.362 0.000 2.672 18 G HA2 -0.380 3.584 3.960 0.007 0.000 0.324 18 G HA3 -0.380 3.584 3.960 0.007 0.000 0.324 18 G C 1.137 175.840 174.900 -0.329 0.000 1.286 18 G CA 0.907 45.848 45.100 -0.265 0.000 1.004 18 G HN 1.277 nan 8.290 nan 0.000 0.548 19 A N -0.773 121.819 122.820 -0.379 0.000 2.225 19 A HA 0.117 4.441 4.320 0.007 0.000 0.215 19 A C 1.698 178.925 177.584 -0.594 0.000 1.164 19 A CA 2.019 53.791 52.037 -0.442 0.000 0.710 19 A CB -0.521 18.220 19.000 -0.433 0.000 0.780 19 A HN 0.726 nan 8.150 nan 0.000 0.473 20 H N -1.366 117.429 119.070 -0.459 0.000 2.551 20 H HA 0.308 4.868 4.556 0.007 0.000 0.271 20 H C 2.250 177.045 175.328 -0.888 0.000 0.984 20 H CA 0.589 56.212 56.048 -0.708 0.000 1.164 20 H CB -0.119 28.989 29.762 -1.090 0.000 1.437 20 H HN 0.533 nan 8.280 nan 0.000 0.550 21 A N 1.325 123.807 122.820 -0.563 0.000 1.917 21 A HA -0.178 4.146 4.320 0.007 0.000 0.219 21 A C 2.754 180.257 177.584 -0.135 0.000 1.182 21 A CA 1.839 53.650 52.037 -0.377 0.000 0.633 21 A CB -1.195 17.698 19.000 -0.179 0.000 0.819 21 A HN 0.457 nan 8.150 nan 0.000 0.448 22 G N -0.497 108.238 108.800 -0.109 0.000 2.446 22 G HA2 -0.235 3.729 3.960 0.007 0.000 0.217 22 G HA3 -0.235 3.729 3.960 0.007 0.000 0.217 22 G C 1.410 176.303 174.900 -0.012 0.000 1.168 22 G CA 1.040 46.121 45.100 -0.032 0.000 0.771 22 G HN 0.701 nan 8.290 nan 0.000 0.551 23 E N -0.351 119.817 120.200 -0.053 0.000 2.077 23 E HA -0.134 4.220 4.350 0.007 0.000 0.193 23 E C 2.291 178.983 176.600 0.153 0.000 0.989 23 E CA 1.010 57.428 56.400 0.030 0.000 0.800 23 E CB -0.224 29.497 29.700 0.036 0.000 0.746 23 E HN 0.514 nan 8.360 nan 0.000 0.452 24 Y N 0.648 120.885 120.300 -0.106 0.000 2.263 24 Y HA -0.004 4.551 4.550 0.007 0.000 0.292 24 Y C 2.565 178.454 175.900 -0.019 0.000 1.130 24 Y CA 0.791 58.819 58.100 -0.119 0.000 1.179 24 Y CB -1.342 37.011 38.460 -0.178 0.000 0.998 24 Y HN 0.056 nan 8.280 nan 0.000 0.532 25 G N 0.156 109.058 108.800 0.169 0.000 2.480 25 G HA2 -0.261 3.703 3.960 0.007 0.000 0.216 25 G HA3 -0.261 3.703 3.960 0.007 0.000 0.216 25 G C 2.020 176.961 174.900 0.068 0.000 1.200 25 G CA 1.709 46.880 45.100 0.118 0.000 0.782 25 G HN 0.446 nan 8.290 nan 0.000 0.554 26 A N 0.580 123.439 122.820 0.065 0.000 1.917 26 A HA -0.130 4.194 4.320 0.007 0.000 0.219 26 A C 2.202 179.813 177.584 0.044 0.000 1.182 26 A CA 2.231 54.301 52.037 0.055 0.000 0.633 26 A CB -0.563 18.466 19.000 0.047 0.000 0.819 26 A HN 0.530 nan 8.150 nan 0.000 0.448 27 E N -0.350 119.888 120.200 0.064 0.000 2.106 27 E HA -0.097 4.257 4.350 0.007 0.000 0.192 27 E C 2.119 178.727 176.600 0.012 0.000 0.984 27 E CA 0.925 57.358 56.400 0.056 0.000 0.806 27 E CB -0.243 29.501 29.700 0.075 0.000 0.750 27 E HN 0.554 nan 8.360 nan 0.000 0.458 28 A N 0.895 123.718 122.820 0.006 0.000 1.933 28 A HA -0.128 4.196 4.320 0.007 0.000 0.218 28 A C 2.151 179.667 177.584 -0.115 0.000 1.175 28 A CA 0.938 52.957 52.037 -0.030 0.000 0.628 28 A CB -0.519 18.488 19.000 0.011 0.000 0.814 28 A HN 0.284 nan 8.150 nan 0.000 0.444 29 L N -0.900 120.225 121.223 -0.163 0.000 2.027 29 L HA -0.193 4.151 4.340 0.007 0.000 0.206 29 L C 2.671 179.215 176.870 -0.543 0.000 1.074 29 L CA 1.826 56.397 54.840 -0.449 0.000 0.745 29 L CB -0.506 41.370 42.059 -0.306 0.000 0.898 29 L HN 0.590 nan 8.230 nan 0.000 0.433 30 E N 0.510 120.618 120.200 -0.154 0.000 2.085 30 E HA -0.259 4.095 4.350 0.007 0.000 0.194 30 E C 2.328 178.926 176.600 -0.003 0.000 0.994 30 E CA 1.325 57.742 56.400 0.028 0.000 0.801 30 E CB 0.086 29.854 29.700 0.113 0.000 0.743 30 E HN 0.385 nan 8.360 nan 0.000 0.453 31 R N -0.108 120.366 120.500 -0.044 0.000 2.092 31 R HA -0.082 4.262 4.340 0.007 0.000 0.231 31 R C 2.530 178.811 176.300 -0.032 0.000 1.119 31 R CA 1.473 57.553 56.100 -0.033 0.000 0.970 31 R CB -0.321 29.957 30.300 -0.036 0.000 0.864 31 R HN 0.341 nan 8.270 nan 0.000 0.440 32 M N 0.157 119.703 119.600 -0.090 0.000 2.132 32 M HA -0.135 4.349 4.480 0.007 0.000 0.263 32 M C 1.296 177.636 176.300 0.067 0.000 1.065 32 M CA 1.712 57.022 55.300 0.016 0.000 1.122 32 M CB 0.022 32.532 32.600 -0.151 0.000 1.365 32 M HN 0.016 nan 8.290 nan 0.000 0.411 33 F N 0.701 120.691 119.950 0.067 0.000 2.134 33 F HA -0.177 4.353 4.527 0.006 0.000 0.299 33 F C 2.124 177.939 175.800 0.026 0.000 1.097 33 F CA 1.221 59.246 58.000 0.041 0.000 1.264 33 F CB -1.125 37.872 39.000 -0.005 0.000 1.001 33 F HN 0.149 nan 8.300 nan 0.000 0.479 34 L N -1.417 119.903 121.223 0.162 0.000 2.095 34 L HA -0.130 4.214 4.340 0.007 0.000 0.204 34 L C 2.363 179.194 176.870 -0.065 0.000 1.080 34 L CA 1.130 56.000 54.840 0.050 0.000 0.759 34 L CB -0.673 41.405 42.059 0.031 0.000 0.914 34 L HN 0.024 nan 8.230 nan 0.000 0.439 35 S N -0.726 114.858 115.700 -0.193 0.000 2.395 35 S HA 0.052 4.526 4.470 0.007 0.000 0.225 35 S C 0.264 174.425 174.600 -0.732 0.000 1.027 35 S CA 0.737 58.590 58.200 -0.579 0.000 0.965 35 S CB 0.068 62.696 63.200 -0.954 0.000 0.812 35 S HN 0.194 nan 8.310 nan 0.000 0.482 36 F N 1.248 121.251 119.950 0.089 0.000 2.686 36 F HA 0.382 4.913 4.527 0.007 0.000 0.365 36 F C -2.139 173.742 175.800 0.135 0.000 1.196 36 F CA -2.414 55.643 58.000 0.095 0.000 1.198 36 F CB 1.105 40.156 39.000 0.085 0.000 1.454 36 F HN -0.062 nan 8.300 nan 0.000 0.539 37 P HA -0.167 nan 4.420 nan 0.000 0.221 37 P C 1.597 179.010 177.300 0.187 0.000 1.145 37 P CA 1.540 64.749 63.100 0.183 0.000 0.795 37 P CB -0.169 31.593 31.700 0.105 0.000 0.775 38 T N -2.734 111.938 114.554 0.197 0.000 2.929 38 T HA -0.133 4.221 4.350 0.007 0.000 0.271 38 T C 1.729 176.560 174.700 0.219 0.000 1.085 38 T CA 1.941 64.138 62.100 0.163 0.000 1.125 38 T CB -1.768 67.187 68.868 0.146 0.000 0.874 38 T HN 0.264 nan 8.240 nan 0.000 0.494 39 T N 0.076 114.826 114.554 0.327 0.000 2.962 39 T HA 0.050 4.404 4.350 0.007 0.000 0.270 39 T C 1.759 176.793 174.700 0.556 0.000 1.088 39 T CA 0.574 62.955 62.100 0.468 0.000 1.127 39 T CB -0.458 68.662 68.868 0.420 0.000 0.883 39 T HN 0.487 nan 8.240 nan 0.000 0.493 40 K N 1.439 122.055 120.400 0.361 0.000 2.362 40 K HA -0.048 4.276 4.320 0.007 0.000 0.200 40 K C 2.582 179.256 176.600 0.123 0.000 1.046 40 K CA 1.466 57.854 56.287 0.170 0.000 0.952 40 K CB -0.510 31.976 32.500 -0.024 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.535 113.040 114.554 0.034 0.000 2.977 41 T HA -0.174 4.180 4.350 0.007 0.000 0.271 41 T C 1.419 175.934 174.700 -0.308 0.000 1.105 41 T CA 0.961 62.952 62.100 -0.182 0.000 1.116 41 T CB -0.319 68.369 68.868 -0.299 0.000 0.878 41 T HN 0.214 nan 8.240 nan 0.000 0.509 42 Y N -0.123 120.191 120.300 0.022 0.000 2.466 42 Y HA 0.443 4.998 4.550 0.008 0.000 0.272 42 Y C 0.382 175.957 175.900 -0.542 0.000 1.169 42 Y CA -1.007 56.937 58.100 -0.260 0.000 1.285 42 Y CB 0.143 38.367 38.460 -0.393 0.000 1.078 42 Y HN 0.246 nan 8.280 nan 0.000 0.523 43 F N 0.031 119.943 119.950 -0.062 0.000 2.688 43 F HA 0.338 4.869 4.527 0.007 0.000 0.376 43 F C -1.749 173.959 175.800 -0.152 0.000 1.428 43 F CA -2.185 55.636 58.000 -0.300 0.000 1.156 43 F CB 0.512 39.123 39.000 -0.648 0.000 1.141 43 F HN -0.127 nan 8.300 nan 0.000 0.521 44 P HA -0.203 nan 4.420 nan 0.000 0.220 44 P C 1.102 178.516 177.300 0.190 0.000 1.148 44 P CA 1.668 64.839 63.100 0.118 0.000 0.803 44 P CB -0.140 31.601 31.700 0.069 0.000 0.782 45 H N -3.067 116.066 119.070 0.105 0.000 2.533 45 H HA 0.233 4.793 4.556 0.006 0.000 0.271 45 H C 0.096 175.624 175.328 0.334 0.000 1.000 45 H CA -0.610 55.542 56.048 0.172 0.000 1.149 45 H CB -0.841 29.020 29.762 0.165 0.000 1.375 45 H HN 0.024 nan 8.280 nan 0.000 0.582 46 F N 1.569 121.363 119.950 -0.260 0.000 2.497 46 F HA 0.280 4.810 4.527 0.005 0.000 0.331 46 F C 0.243 175.962 175.800 -0.134 0.000 1.060 46 F CA -1.821 56.039 58.000 -0.234 0.000 0.989 46 F CB 1.499 40.349 39.000 -0.251 0.000 1.245 46 F HN -0.031 nan 8.300 nan 0.000 0.486 47 D N 1.984 122.396 120.400 0.020 0.000 2.396 47 D HA 0.244 4.888 4.640 0.007 0.000 0.225 47 D C 0.172 176.464 176.300 -0.014 0.000 1.121 47 D CA 0.067 54.057 54.000 -0.016 0.000 0.853 47 D CB 0.444 41.217 40.800 -0.045 0.000 1.043 47 D HN 0.447 nan 8.370 nan 0.000 0.500 48 L N 2.603 123.798 121.223 -0.047 0.000 2.629 48 L HA 0.109 4.453 4.340 0.007 0.000 0.230 48 L C 0.971 177.832 176.870 -0.014 0.000 1.151 48 L CA -0.287 54.490 54.840 -0.104 0.000 0.924 48 L CB -0.495 41.367 42.059 -0.329 0.000 1.137 48 L HN 0.312 nan 8.230 nan 0.000 0.457 49 S N -1.759 113.944 115.700 0.006 0.000 2.584 49 S HA 0.017 4.491 4.470 0.007 0.000 0.270 49 S C 0.028 174.669 174.600 0.067 0.000 1.346 49 S CA -0.506 57.720 58.200 0.043 0.000 1.018 49 S CB 0.530 63.748 63.200 0.030 0.000 0.899 49 S HN 0.345 nan 8.310 nan 0.000 0.542 50 H N 0.909 119.999 119.070 0.034 0.000 3.004 50 H HA 0.385 4.946 4.556 0.007 0.000 0.316 50 H C 1.534 176.882 175.328 0.033 0.000 1.014 50 H CA 1.434 57.507 56.048 0.042 0.000 1.454 50 H CB -0.373 29.409 29.762 0.033 0.000 1.472 50 H HN 1.226 nan 8.280 nan 0.000 0.571 51 G N 3.666 112.114 108.800 -0.587 0.000 2.147 51 G HA2 -0.314 3.650 3.960 0.007 0.000 0.244 51 G HA3 -0.314 3.650 3.960 0.007 0.000 0.244 51 G C 0.269 175.079 174.900 -0.150 0.000 1.005 51 G CA 0.409 45.273 45.100 -0.393 0.000 0.713 51 G HN 1.059 nan 8.290 nan 0.000 0.515 52 S N -0.603 115.037 115.700 -0.100 0.000 2.562 52 S HA 0.650 5.124 4.470 0.007 0.000 0.281 52 S C 1.703 176.257 174.600 -0.078 0.000 1.333 52 S CA 0.548 58.706 58.200 -0.070 0.000 1.052 52 S CB 1.820 64.986 63.200 -0.057 0.000 0.884 52 S HN 1.720 nan 8.310 nan 0.000 0.506 53 A N 2.449 125.218 122.820 -0.085 0.000 2.015 53 A HA -0.063 4.261 4.320 0.007 0.000 0.219 53 A C 2.294 179.807 177.584 -0.119 0.000 1.163 53 A CA 1.240 53.228 52.037 -0.081 0.000 0.646 53 A CB -0.737 18.221 19.000 -0.070 0.000 0.806 53 A HN 0.939 nan 8.150 nan 0.000 0.448 54 Q N -0.590 119.078 119.800 -0.220 0.000 2.079 54 Q HA -0.102 4.242 4.340 0.007 0.000 0.200 54 Q C 2.139 177.989 176.000 -0.250 0.000 0.974 54 Q CA 1.650 57.168 55.803 -0.474 0.000 0.840 54 Q CB -0.228 27.940 28.738 -0.950 0.000 0.898 54 Q HN 0.510 nan 8.270 nan 0.000 0.430 55 V N 1.189 121.076 119.914 -0.044 0.000 2.358 55 V HA -0.258 3.866 4.120 0.007 0.000 0.246 55 V C 2.091 178.276 176.094 0.151 0.000 1.047 55 V CA 1.677 64.098 62.300 0.201 0.000 1.035 55 V CB -0.435 31.508 31.823 0.200 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.271 120.700 120.400 0.048 0.000 2.009 56 K HA -0.154 4.170 4.320 0.007 0.000 0.210 56 K C 2.288 178.923 176.600 0.059 0.000 1.049 56 K CA 1.676 57.983 56.287 0.034 0.000 0.929 56 K CB -0.811 31.685 32.500 -0.007 0.000 0.714 56 K HN 0.546 nan 8.250 nan 0.000 0.440 57 G N 0.304 109.134 108.800 0.050 0.000 2.440 57 G HA2 -0.318 3.646 3.960 0.007 0.000 0.218 57 G HA3 -0.318 3.646 3.960 0.007 0.000 0.218 57 G C 1.331 176.322 174.900 0.150 0.000 1.154 57 G CA 1.456 46.598 45.100 0.071 0.000 0.767 57 G HN 0.390 nan 8.290 nan 0.000 0.552 58 H N 0.688 119.844 119.070 0.144 0.000 2.389 58 H HA 0.048 4.607 4.556 0.006 0.000 0.299 58 H C 2.658 178.098 175.328 0.186 0.000 1.081 58 H CA 1.732 57.932 56.048 0.253 0.000 1.345 58 H CB -0.515 29.547 29.762 0.500 0.000 1.393 58 H HN 0.225 nan 8.280 nan 0.000 0.520 59 G N 0.535 109.385 108.800 0.082 0.000 2.418 59 G HA2 -0.308 3.656 3.960 0.007 0.000 0.217 59 G HA3 -0.308 3.656 3.960 0.007 0.000 0.217 59 G C 1.719 176.624 174.900 0.009 0.000 1.158 59 G CA 0.772 45.883 45.100 0.018 0.000 0.771 59 G HN 0.424 nan 8.290 nan 0.000 0.545 60 K N 0.487 120.904 120.400 0.028 0.000 2.002 60 K HA -0.118 4.206 4.320 0.007 0.000 0.209 60 K C 2.533 179.152 176.600 0.033 0.000 1.048 60 K CA 1.545 57.851 56.287 0.032 0.000 0.930 60 K CB -0.210 32.310 32.500 0.033 0.000 0.714 60 K HN 0.175 nan 8.250 nan 0.000 0.438 61 K N 0.156 120.568 120.400 0.020 0.000 2.044 61 K HA -0.157 4.167 4.320 0.007 0.000 0.210 61 K C 2.007 178.604 176.600 -0.004 0.000 1.049 61 K CA 1.825 58.127 56.287 0.024 0.000 0.927 61 K CB -0.160 32.375 32.500 0.059 0.000 0.713 61 K HN -0.002 nan 8.250 nan 0.000 0.443 62 V N 0.811 120.669 119.914 -0.094 0.000 2.358 62 V HA -0.251 3.873 4.120 0.007 0.000 0.246 62 V C 2.245 178.369 176.094 0.050 0.000 1.047 62 V CA 1.970 64.240 62.300 -0.049 0.000 1.035 62 V CB -0.721 31.025 31.823 -0.129 0.000 0.658 62 V HN 0.410 nan 8.190 nan 0.000 0.452 63 A N 0.195 123.076 122.820 0.101 0.000 1.883 63 A HA -0.290 4.034 4.320 0.007 0.000 0.217 63 A C 1.974 179.695 177.584 0.229 0.000 1.186 63 A CA 2.234 54.419 52.037 0.246 0.000 0.624 63 A CB -0.802 18.335 19.000 0.228 0.000 0.822 63 A HN 0.530 nan 8.150 nan 0.000 0.444 64 D N 0.043 120.530 120.400 0.145 0.000 2.133 64 D HA -0.117 4.527 4.640 0.007 0.000 0.195 64 D C 2.166 178.524 176.300 0.097 0.000 0.997 64 D CA 1.739 55.813 54.000 0.124 0.000 0.840 64 D CB -0.453 40.398 40.800 0.085 0.000 0.947 64 D HN 0.454 nan 8.370 nan 0.000 0.452 65 A N 0.236 123.095 122.820 0.066 0.000 1.969 65 A HA -0.085 4.239 4.320 0.007 0.000 0.218 65 A C 2.350 179.933 177.584 -0.001 0.000 1.169 65 A CA 0.751 52.808 52.037 0.034 0.000 0.635 65 A CB -0.622 18.397 19.000 0.032 0.000 0.810 65 A HN 0.212 nan 8.150 nan 0.000 0.445 66 L N -0.905 120.301 121.223 -0.029 0.000 2.056 66 L HA -0.153 4.192 4.340 0.007 0.000 0.207 66 L C 2.815 179.530 176.870 -0.258 0.000 1.078 66 L CA 1.754 56.487 54.840 -0.179 0.000 0.749 66 L CB -0.938 40.933 42.059 -0.314 0.000 0.901 66 L HN 0.346 nan 8.230 nan 0.000 0.433 67 T N -0.432 114.062 114.554 -0.101 0.000 2.652 67 T HA -0.247 4.107 4.350 0.007 0.000 0.267 67 T C 1.664 176.400 174.700 0.061 0.000 1.039 67 T CA 2.078 64.209 62.100 0.051 0.000 1.153 67 T CB -0.380 68.668 68.868 0.298 0.000 0.863 67 T HN 0.300 nan 8.240 nan 0.000 0.428 68 N N 1.117 119.874 118.700 0.095 0.000 2.205 68 N HA -0.052 4.693 4.740 0.007 0.000 0.186 68 N C 1.780 177.418 175.510 0.213 0.000 1.015 68 N CA 1.378 54.523 53.050 0.159 0.000 0.862 68 N CB -0.343 38.194 38.487 0.084 0.000 0.986 68 N HN 0.378 nan 8.380 nan 0.000 0.429 69 A N -0.370 122.518 122.820 0.113 0.000 1.929 69 A HA 0.010 4.334 4.320 0.007 0.000 0.216 69 A C 2.356 180.075 177.584 0.224 0.000 1.176 69 A CA 1.180 53.308 52.037 0.152 0.000 0.628 69 A CB -0.654 18.390 19.000 0.074 0.000 0.816 69 A HN 0.174 nan 8.150 nan 0.000 0.444 70 V N -0.034 119.940 119.914 0.100 0.000 2.307 70 V HA -0.238 3.886 4.120 0.007 0.000 0.245 70 V C 3.069 179.147 176.094 -0.026 0.000 1.045 70 V CA 1.879 64.124 62.300 -0.091 0.000 1.024 70 V CB -1.188 30.455 31.823 -0.300 0.000 0.651 70 V HN 0.595 nan 8.190 nan 0.000 0.449 71 A N -0.407 122.422 122.820 0.014 0.000 1.940 71 A HA -0.224 4.100 4.320 0.007 0.000 0.219 71 A C 1.548 178.977 177.584 -0.259 0.000 1.176 71 A CA 1.989 53.977 52.037 -0.081 0.000 0.631 71 A CB -0.595 18.388 19.000 -0.027 0.000 0.814 71 A HN 0.761 nan 8.150 nan 0.000 0.446 72 H N -1.873 117.211 119.070 0.024 0.000 2.507 72 H HA 0.363 4.926 4.556 0.011 0.000 0.281 72 H C 1.010 176.362 175.328 0.040 0.000 1.160 72 H CA -0.020 56.043 56.048 0.025 0.000 0.981 72 H CB 0.168 29.943 29.762 0.021 0.000 1.665 72 H HN 0.118 nan 8.280 nan 0.000 0.554 73 V N 0.229 120.206 119.914 0.106 0.000 2.546 73 V HA -0.255 3.869 4.120 0.007 0.000 0.254 73 V C 1.300 177.450 176.094 0.093 0.000 1.076 73 V CA 2.180 64.552 62.300 0.121 0.000 1.087 73 V CB 0.055 31.909 31.823 0.052 0.000 0.674 73 V HN 0.597 nan 8.190 nan 0.000 0.470 74 D N -0.847 119.591 120.400 0.064 0.000 2.323 74 D HA -0.027 4.617 4.640 0.007 0.000 0.209 74 D C 0.879 177.212 176.300 0.056 0.000 0.973 74 D CA 1.004 55.032 54.000 0.047 0.000 0.874 74 D CB 0.189 41.005 40.800 0.026 0.000 0.930 74 D HN 0.511 nan 8.370 nan 0.000 0.521 75 D N -0.431 120.020 120.400 0.086 0.000 2.819 75 D HA 0.154 4.798 4.640 0.007 0.000 0.326 75 D C 1.588 177.926 176.300 0.064 0.000 1.408 75 D CA -0.121 53.925 54.000 0.077 0.000 0.811 75 D CB 0.124 40.993 40.800 0.114 0.000 1.148 75 D HN -0.149 nan 8.370 nan 0.000 0.457 76 M N 0.293 119.924 119.600 0.052 0.000 2.088 76 M HA -0.126 4.358 4.480 0.007 0.000 0.256 76 M C -0.755 175.530 176.300 -0.025 0.000 1.071 76 M CA 2.025 57.334 55.300 0.015 0.000 1.097 76 M CB -1.277 31.319 32.600 -0.007 0.000 1.315 76 M HN 0.093 nan 8.290 nan 0.000 0.406 77 P HA -0.149 nan 4.420 nan 0.000 0.216 77 P C 0.556 177.837 177.300 -0.031 0.000 1.154 77 P CA 1.628 64.707 63.100 -0.035 0.000 0.865 77 P CB -0.233 31.452 31.700 -0.026 0.000 0.789 78 N N -1.250 117.437 118.700 -0.022 0.000 2.251 78 N HA 0.019 4.764 4.740 0.007 0.000 0.181 78 N C 1.762 177.235 175.510 -0.062 0.000 1.019 78 N CA 0.922 53.956 53.050 -0.026 0.000 0.862 78 N CB -0.625 37.858 38.487 -0.007 0.000 0.992 78 N HN -0.035 nan 8.380 nan 0.000 0.429 79 A N 0.352 123.118 122.820 -0.091 0.000 1.972 79 A HA -0.016 4.308 4.320 0.007 0.000 0.219 79 A C 1.444 178.947 177.584 -0.135 0.000 1.169 79 A CA 1.073 52.984 52.037 -0.209 0.000 0.635 79 A CB -0.392 18.424 19.000 -0.307 0.000 0.810 79 A HN 0.250 nan 8.150 nan 0.000 0.446 80 L N 0.237 121.412 121.223 -0.080 0.000 2.818 80 L HA 0.076 4.421 4.340 0.007 0.000 0.243 80 L C 2.177 179.028 176.870 -0.032 0.000 1.185 80 L CA 0.507 55.313 54.840 -0.056 0.000 0.988 80 L CB -0.002 42.015 42.059 -0.069 0.000 1.292 80 L HN 0.472 nan 8.230 nan 0.000 0.519 81 S N 1.144 116.827 115.700 -0.028 0.000 2.359 81 S HA -0.307 4.167 4.470 0.007 0.000 0.223 81 S C 2.211 176.820 174.600 0.014 0.000 1.039 81 S CA 1.372 59.567 58.200 -0.008 0.000 1.042 81 S CB -0.321 62.876 63.200 -0.005 0.000 0.915 81 S HN 0.409 nan 8.310 nan 0.000 0.439 82 A N 1.601 124.432 122.820 0.018 0.000 1.908 82 A HA 0.061 4.385 4.320 0.007 0.000 0.218 82 A C 2.325 179.949 177.584 0.067 0.000 1.181 82 A CA 1.703 53.763 52.037 0.039 0.000 0.627 82 A CB -0.938 18.081 19.000 0.032 0.000 0.818 82 A HN 0.505 nan 8.150 nan 0.000 0.445 83 L N 0.204 121.472 121.223 0.075 0.000 2.093 83 L HA -0.119 4.225 4.340 0.007 0.000 0.208 83 L C 2.786 179.766 176.870 0.183 0.000 1.085 83 L CA 1.973 56.905 54.840 0.154 0.000 0.755 83 L CB -0.289 41.839 42.059 0.115 0.000 0.904 83 L HN 0.388 nan 8.230 nan 0.000 0.435 84 S N -0.995 114.746 115.700 0.067 0.000 2.402 84 S HA -0.153 4.321 4.470 0.007 0.000 0.229 84 S C 1.517 176.130 174.600 0.022 0.000 1.021 84 S CA 1.038 59.260 58.200 0.036 0.000 0.974 84 S CB -0.343 62.844 63.200 -0.021 0.000 0.800 84 S HN 0.419 nan 8.310 nan 0.000 0.484 85 D N 1.676 122.090 120.400 0.024 0.000 2.077 85 D HA -0.044 4.600 4.640 0.007 0.000 0.193 85 D C 1.994 178.284 176.300 -0.017 0.000 0.989 85 D CA 0.740 54.745 54.000 0.008 0.000 0.831 85 D CB -0.675 40.183 40.800 0.097 0.000 0.979 85 D HN 0.226 nan 8.370 nan 0.000 0.449 86 L N 0.856 122.110 121.223 0.052 0.000 1.991 86 L HA -0.273 4.071 4.340 0.007 0.000 0.221 86 L C 2.143 178.975 176.870 -0.063 0.000 1.079 86 L CA 2.089 56.936 54.840 0.011 0.000 0.778 86 L CB -0.904 41.171 42.059 0.027 0.000 0.893 86 L HN 0.123 nan 8.230 nan 0.000 0.437 87 H N -0.696 118.379 119.070 0.009 0.000 2.353 87 H HA 0.021 4.580 4.556 0.004 0.000 0.300 87 H C 2.134 177.368 175.328 -0.157 0.000 1.090 87 H CA 1.646 57.728 56.048 0.057 0.000 1.327 87 H CB -0.478 29.453 29.762 0.282 0.000 1.383 87 H HN 0.545 nan 8.280 nan 0.000 0.508 88 A N 0.189 122.879 122.820 -0.216 0.000 1.929 88 A HA -0.139 4.185 4.320 0.007 0.000 0.216 88 A C 1.415 178.616 177.584 -0.639 0.000 1.176 88 A CA 1.580 53.177 52.037 -0.733 0.000 0.628 88 A CB -0.141 18.455 19.000 -0.674 0.000 0.816 88 A HN 0.467 nan 8.150 nan 0.000 0.444 89 H N -1.898 117.077 119.070 -0.159 0.000 2.750 89 H HA 0.207 4.765 4.556 0.003 0.000 0.263 89 H C 1.690 176.954 175.328 -0.107 0.000 0.964 89 H CA 1.128 57.102 56.048 -0.123 0.000 1.205 89 H CB 0.395 30.114 29.762 -0.072 0.000 1.454 89 H HN 0.587 nan 8.280 nan 0.000 0.503 90 K N 0.810 121.192 120.400 -0.030 0.000 2.324 90 K HA 0.129 4.453 4.320 0.007 0.000 0.222 90 K C 1.859 178.401 176.600 -0.096 0.000 1.107 90 K CA 0.016 56.271 56.287 -0.053 0.000 0.873 90 K CB 0.229 32.699 32.500 -0.051 0.000 1.270 90 K HN -0.034 nan 8.250 nan 0.000 0.456 91 L N 1.136 122.271 121.223 -0.147 0.000 2.017 91 L HA -0.043 4.301 4.340 0.007 0.000 0.208 91 L C 0.705 177.526 176.870 -0.081 0.000 1.073 91 L CA 1.233 55.975 54.840 -0.164 0.000 0.745 91 L CB -0.492 41.370 42.059 -0.329 0.000 0.894 91 L HN 0.344 nan 8.230 nan 0.000 0.432 92 R N -0.606 119.833 120.500 -0.102 0.000 3.416 92 R HA -0.139 4.205 4.340 0.007 0.000 0.263 92 R C -0.570 175.797 176.300 0.113 0.000 1.053 92 R CA -0.140 55.905 56.100 -0.092 0.000 0.705 92 R CB -2.108 28.138 30.300 -0.090 0.000 1.124 92 R HN 0.124 nan 8.270 nan 0.000 0.444 93 V N 0.991 120.980 119.914 0.125 0.000 2.655 93 V HA -0.025 4.099 4.120 0.007 0.000 0.300 93 V C 1.258 177.488 176.094 0.227 0.000 1.044 93 V CA 0.012 62.221 62.300 -0.152 0.000 1.095 93 V CB 1.026 32.599 31.823 -0.416 0.000 0.952 93 V HN 0.200 nan 8.190 nan 0.000 0.485 94 D N 5.940 126.455 120.400 0.192 0.000 2.458 94 D HA 0.056 4.700 4.640 0.007 0.000 0.243 94 D C -1.565 174.859 176.300 0.207 0.000 1.146 94 D CA -1.268 52.886 54.000 0.258 0.000 0.877 94 D CB 1.884 42.831 40.800 0.244 0.000 1.176 94 D HN 0.265 nan 8.370 nan 0.000 0.461 95 P HA -0.169 nan 4.420 nan 0.000 0.217 95 P C 1.521 178.908 177.300 0.145 0.000 1.148 95 P CA 0.578 63.728 63.100 0.084 0.000 0.834 95 P CB 0.295 31.906 31.700 -0.147 0.000 0.783 96 V N -0.489 119.475 119.914 0.082 0.000 2.469 96 V HA -0.270 3.854 4.120 0.007 0.000 0.251 96 V C 1.711 177.814 176.094 0.015 0.000 1.064 96 V CA 2.096 64.418 62.300 0.037 0.000 1.066 96 V CB -1.494 30.345 31.823 0.027 0.000 0.667 96 V HN 0.196 nan 8.190 nan 0.000 0.461 97 N N -0.276 118.430 118.700 0.011 0.000 2.381 97 N HA -0.084 4.660 4.740 0.007 0.000 0.182 97 N C 1.514 176.923 175.510 -0.167 0.000 1.025 97 N CA 1.010 53.996 53.050 -0.106 0.000 0.888 97 N CB -0.276 38.100 38.487 -0.186 0.000 0.965 97 N HN 0.450 nan 8.380 nan 0.000 0.438 98 F N 1.453 121.337 119.950 -0.110 0.000 2.234 98 F HA -0.044 4.486 4.527 0.006 0.000 0.299 98 F C 1.919 177.657 175.800 -0.103 0.000 1.087 98 F CA 0.913 58.844 58.000 -0.116 0.000 1.340 98 F CB -0.123 38.781 39.000 -0.160 0.000 1.031 98 F HN -0.003 nan 8.300 nan 0.000 0.500 99 K N 0.315 120.743 120.400 0.047 0.000 2.148 99 K HA -0.092 4.232 4.320 0.007 0.000 0.204 99 K C 1.899 178.455 176.600 -0.074 0.000 1.050 99 K CA 1.215 57.493 56.287 -0.015 0.000 0.942 99 K CB -0.432 32.040 32.500 -0.047 0.000 0.724 99 K HN 0.321 nan 8.250 nan 0.000 0.446 100 L N 0.981 122.094 121.223 -0.184 0.000 2.044 100 L HA -0.100 4.244 4.340 0.007 0.000 0.205 100 L C 2.502 179.327 176.870 -0.075 0.000 1.075 100 L CA 0.812 55.448 54.840 -0.339 0.000 0.747 100 L CB -0.523 41.193 42.059 -0.572 0.000 0.903 100 L HN 0.177 nan 8.230 nan 0.000 0.435 101 L N -0.502 120.686 121.223 -0.058 0.000 2.046 101 L HA -0.192 4.152 4.340 0.007 0.000 0.208 101 L C 2.718 179.608 176.870 0.033 0.000 1.077 101 L CA 1.353 56.181 54.840 -0.021 0.000 0.747 101 L CB -0.111 41.911 42.059 -0.062 0.000 0.896 101 L HN 0.278 nan 8.230 nan 0.000 0.432 102 S N -1.061 114.668 115.700 0.048 0.000 2.353 102 S HA -0.300 4.174 4.470 0.007 0.000 0.222 102 S C 1.792 176.463 174.600 0.120 0.000 1.035 102 S CA 1.713 59.961 58.200 0.080 0.000 1.025 102 S CB -0.490 62.754 63.200 0.072 0.000 0.902 102 S HN 0.636 nan 8.310 nan 0.000 0.440 103 H N 0.493 119.591 119.070 0.046 0.000 2.319 103 H HA -0.118 4.442 4.556 0.006 0.000 0.297 103 H C 2.107 177.488 175.328 0.089 0.000 1.097 103 H CA 1.987 58.083 56.048 0.081 0.000 1.285 103 H CB -0.740 29.070 29.762 0.080 0.000 1.368 103 H HN 0.385 nan 8.280 nan 0.000 0.495 104 C N -0.126 119.174 119.300 -0.001 0.000 2.432 104 C HA -0.038 4.426 4.460 0.007 0.000 0.280 104 C C 2.723 177.668 174.990 -0.075 0.000 1.353 104 C CA 0.509 59.492 59.018 -0.059 0.000 1.766 104 C CB -1.127 26.649 27.740 0.060 0.000 1.924 104 C HN 0.545 nan 8.230 nan 0.000 0.509 105 L N 0.151 121.367 121.223 -0.011 0.000 2.095 105 L HA 0.034 4.378 4.340 0.007 0.000 0.204 105 L C 2.309 179.183 176.870 0.007 0.000 1.080 105 L CA 1.567 56.434 54.840 0.045 0.000 0.759 105 L CB -0.895 41.232 42.059 0.115 0.000 0.914 105 L HN 0.292 nan 8.230 nan 0.000 0.439 106 L N -1.937 119.272 121.223 -0.023 0.000 1.994 106 L HA -0.224 4.120 4.340 0.007 0.000 0.208 106 L C 2.445 179.114 176.870 -0.336 0.000 1.071 106 L CA 1.023 55.819 54.840 -0.072 0.000 0.745 106 L CB -0.657 41.419 42.059 0.027 0.000 0.892 106 L HN 0.043 nan 8.230 nan 0.000 0.431 107 V N -0.290 119.419 119.914 -0.341 0.000 2.282 107 V HA -0.345 3.779 4.120 0.007 0.000 0.249 107 V C 2.565 178.458 176.094 -0.334 0.000 1.057 107 V CA 2.508 64.585 62.300 -0.373 0.000 1.032 107 V CB -0.917 30.691 31.823 -0.358 0.000 0.645 107 V HN 0.519 nan 8.190 nan 0.000 0.447 108 T N 0.150 114.564 114.554 -0.232 0.000 2.746 108 T HA -0.123 4.231 4.350 0.007 0.000 0.267 108 T C 1.860 176.422 174.700 -0.230 0.000 1.039 108 T CA 1.503 63.497 62.100 -0.176 0.000 1.142 108 T CB -0.261 68.549 68.868 -0.097 0.000 0.866 108 T HN 0.306 nan 8.240 nan 0.000 0.444 109 L N 0.622 121.695 121.223 -0.250 0.000 2.027 109 L HA -0.038 4.306 4.340 0.007 0.000 0.206 109 L C 3.108 179.717 176.870 -0.436 0.000 1.074 109 L CA 1.119 55.820 54.840 -0.231 0.000 0.745 109 L CB -0.753 41.294 42.059 -0.020 0.000 0.898 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N 0.316 122.611 122.820 -0.875 0.000 1.892 110 A HA -0.271 4.053 4.320 0.007 0.000 0.218 110 A C 2.473 179.764 177.584 -0.489 0.000 1.188 110 A CA 2.101 53.497 52.037 -1.068 0.000 0.631 110 A CB -0.815 17.453 19.000 -1.221 0.000 0.822 110 A HN 0.431 nan 8.150 nan 0.000 0.447 111 A N -2.162 120.390 122.820 -0.447 0.000 2.015 111 A HA -0.126 4.198 4.320 0.007 0.000 0.219 111 A C 1.934 179.198 177.584 -0.533 0.000 1.163 111 A CA 1.533 53.301 52.037 -0.447 0.000 0.646 111 A CB -0.607 18.098 19.000 -0.492 0.000 0.806 111 A HN 0.721 nan 8.150 nan 0.000 0.448 112 H N -1.970 116.891 119.070 -0.349 0.000 2.855 112 H HA 0.329 4.889 4.556 0.007 0.000 0.259 112 H C -0.085 175.139 175.328 -0.173 0.000 0.972 112 H CA 0.252 56.108 56.048 -0.319 0.000 1.213 112 H CB 0.492 29.874 29.762 -0.632 0.000 1.451 112 H HN 0.305 nan 8.280 nan 0.000 0.484 113 L N 3.173 124.375 121.223 -0.035 0.000 2.732 113 L HA 0.199 4.543 4.340 0.007 0.000 0.246 113 L C -1.682 175.223 176.870 0.059 0.000 1.407 113 L CA -1.355 53.507 54.840 0.037 0.000 0.861 113 L CB 1.363 43.475 42.059 0.088 0.000 1.161 113 L HN -0.053 nan 8.230 nan 0.000 0.510 114 P HA -0.254 nan 4.420 nan 0.000 0.214 114 P C 1.504 178.854 177.300 0.083 0.000 1.163 114 P CA 1.794 64.918 63.100 0.040 0.000 0.889 114 P CB 0.449 32.145 31.700 -0.006 0.000 0.790 115 A N 0.051 122.906 122.820 0.059 0.000 1.933 115 A HA -0.189 4.135 4.320 0.007 0.000 0.218 115 A C 1.996 179.624 177.584 0.072 0.000 1.175 115 A CA 1.873 53.943 52.037 0.056 0.000 0.628 115 A CB -1.111 17.911 19.000 0.037 0.000 0.814 115 A HN 0.183 nan 8.150 nan 0.000 0.444 116 E N -1.563 118.695 120.200 0.096 0.000 2.385 116 E HA 0.103 4.457 4.350 0.007 0.000 0.194 116 E C 0.366 177.053 176.600 0.145 0.000 1.013 116 E CA 0.000 56.462 56.400 0.104 0.000 0.866 116 E CB -0.156 29.607 29.700 0.104 0.000 0.832 116 E HN 0.540 nan 8.360 nan 0.000 0.500 117 F N 2.670 122.631 119.950 0.019 0.000 2.733 117 F HA 0.110 4.641 4.527 0.006 0.000 0.344 117 F C 0.422 176.248 175.800 0.044 0.000 1.179 117 F CA -0.499 57.514 58.000 0.022 0.000 1.316 117 F CB -0.616 38.373 39.000 -0.018 0.000 1.577 117 F HN -0.195 nan 8.300 nan 0.000 0.591 118 T N -0.264 114.221 114.554 -0.116 0.000 2.828 118 T HA 0.217 4.571 4.350 0.007 0.000 0.290 118 T C -1.492 173.081 174.700 -0.211 0.000 1.019 118 T CA -1.540 60.495 62.100 -0.107 0.000 1.031 118 T CB 1.314 70.153 68.868 -0.047 0.000 1.001 118 T HN 0.075 nan 8.240 nan 0.000 0.531 119 P HA -0.084 nan 4.420 nan 0.000 0.216 119 P C 1.584 178.807 177.300 -0.127 0.000 1.153 119 P CA 1.731 64.767 63.100 -0.107 0.000 0.858 119 P CB -0.275 31.391 31.700 -0.058 0.000 0.789 120 A N -1.037 121.726 122.820 -0.096 0.000 1.968 120 A HA -0.093 4.231 4.320 0.007 0.000 0.217 120 A C 2.288 179.826 177.584 -0.077 0.000 1.169 120 A CA 1.372 53.364 52.037 -0.075 0.000 0.638 120 A CB -1.489 17.482 19.000 -0.048 0.000 0.812 120 A HN 0.034 nan 8.150 nan 0.000 0.446 121 V N -0.573 119.277 119.914 -0.107 0.000 2.453 121 V HA -0.252 3.872 4.120 0.007 0.000 0.247 121 V C 2.365 178.388 176.094 -0.119 0.000 1.048 121 V CA 2.089 64.332 62.300 -0.095 0.000 1.049 121 V CB -0.998 30.779 31.823 -0.077 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.336 119.129 119.070 -0.462 0.000 2.319 122 H HA -0.191 4.369 4.556 0.006 0.000 0.299 122 H C 2.272 177.520 175.328 -0.133 0.000 1.092 122 H CA 1.463 57.202 56.048 -0.515 0.000 1.302 122 H CB 0.105 29.422 29.762 -0.742 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.301 123.088 122.820 -0.055 0.000 1.883 123 A HA -0.202 4.122 4.320 0.007 0.000 0.217 123 A C 2.618 180.220 177.584 0.030 0.000 1.186 123 A CA 1.961 53.963 52.037 -0.058 0.000 0.624 123 A CB -0.927 18.021 19.000 -0.086 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.444 124 S N -0.152 115.568 115.700 0.034 0.000 2.348 124 S HA -0.113 4.361 4.470 0.007 0.000 0.221 124 S C 1.875 176.557 174.600 0.136 0.000 1.033 124 S CA 1.500 59.737 58.200 0.062 0.000 1.010 124 S CB -0.539 62.677 63.200 0.026 0.000 0.891 124 S HN 0.482 nan 8.310 nan 0.000 0.442 125 L N 1.099 122.421 121.223 0.164 0.000 2.042 125 L HA -0.210 4.134 4.340 0.007 0.000 0.210 125 L C 2.405 179.454 176.870 0.298 0.000 1.076 125 L CA 1.593 56.592 54.840 0.266 0.000 0.749 125 L CB -0.597 41.640 42.059 0.298 0.000 0.893 125 L HN 0.304 nan 8.230 nan 0.000 0.432 126 D N 0.081 120.632 120.400 0.251 0.000 2.084 126 D HA -0.205 4.439 4.640 0.007 0.000 0.194 126 D C 2.171 178.553 176.300 0.137 0.000 0.990 126 D CA 1.427 55.551 54.000 0.207 0.000 0.826 126 D CB 0.126 41.051 40.800 0.207 0.000 0.971 126 D HN 0.089 nan 8.370 nan 0.000 0.453 127 K N -0.884 119.589 120.400 0.121 0.000 2.103 127 K HA -0.152 4.172 4.320 0.007 0.000 0.207 127 K C 2.060 178.720 176.600 0.100 0.000 1.048 127 K CA 0.982 57.319 56.287 0.085 0.000 0.930 127 K CB -0.324 32.221 32.500 0.075 0.000 0.716 127 K HN 0.225 nan 8.250 nan 0.000 0.444 128 F N 1.600 121.554 119.950 0.006 0.000 2.113 128 F HA -0.128 4.403 4.527 0.006 0.000 0.297 128 F C 1.704 177.487 175.800 -0.028 0.000 1.103 128 F CA 1.275 59.266 58.000 -0.015 0.000 1.248 128 F CB -0.215 38.775 39.000 -0.015 0.000 0.999 128 F HN -0.129 nan 8.300 nan 0.000 0.475 129 L N -0.033 121.122 121.223 -0.113 0.000 2.093 129 L HA -0.140 4.204 4.340 0.007 0.000 0.208 129 L C 2.801 179.560 176.870 -0.185 0.000 1.085 129 L CA 1.006 55.718 54.840 -0.213 0.000 0.755 129 L CB -1.174 40.886 42.059 0.002 0.000 0.904 129 L HN 0.271 nan 8.230 nan 0.000 0.435 130 A N -0.407 122.354 122.820 -0.098 0.000 1.877 130 A HA -0.205 4.119 4.320 0.007 0.000 0.216 130 A C 2.512 180.001 177.584 -0.158 0.000 1.186 130 A CA 2.184 54.164 52.037 -0.095 0.000 0.620 130 A CB -0.627 18.346 19.000 -0.045 0.000 0.822 130 A HN 0.381 nan 8.150 nan 0.000 0.443 131 S N -0.480 115.116 115.700 -0.173 0.000 2.368 131 S HA -0.121 4.353 4.470 0.007 0.000 0.225 131 S C 1.865 176.305 174.600 -0.267 0.000 1.030 131 S CA 1.352 59.440 58.200 -0.186 0.000 0.999 131 S CB -0.474 62.648 63.200 -0.130 0.000 0.844 131 S HN 0.330 nan 8.310 nan 0.000 0.459 132 V N 1.652 121.329 119.914 -0.394 0.000 2.343 132 V HA -0.161 3.964 4.120 0.007 0.000 0.247 132 V C 2.436 178.332 176.094 -0.330 0.000 1.051 132 V CA 1.821 63.878 62.300 -0.405 0.000 1.036 132 V CB -0.815 30.665 31.823 -0.572 0.000 0.654 132 V HN 0.427 nan 8.190 nan 0.000 0.451 133 S N -0.510 115.005 115.700 -0.308 0.000 2.356 133 S HA -0.197 4.277 4.470 0.007 0.000 0.223 133 S C 2.098 176.398 174.600 -0.501 0.000 1.032 133 S CA 1.941 59.905 58.200 -0.393 0.000 1.005 133 S CB -0.400 62.665 63.200 -0.225 0.000 0.867 133 S HN 0.677 nan 8.310 nan 0.000 0.449 134 T N 2.159 116.510 114.554 -0.339 0.000 2.684 134 T HA -0.079 4.275 4.350 0.007 0.000 0.267 134 T C 1.940 176.467 174.700 -0.289 0.000 1.036 134 T CA 1.340 63.266 62.100 -0.291 0.000 1.148 134 T CB -0.466 68.287 68.868 -0.192 0.000 0.863 134 T HN 0.173 nan 8.240 nan 0.000 0.436 135 V N 1.596 121.355 119.914 -0.260 0.000 2.295 135 V HA -0.107 4.017 4.120 0.007 0.000 0.246 135 V C 2.493 178.441 176.094 -0.245 0.000 1.049 135 V CA 1.445 63.619 62.300 -0.210 0.000 1.024 135 V CB -0.652 31.067 31.823 -0.172 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.652 121.663 121.223 -0.355 0.000 2.265 136 L HA -0.106 4.238 4.340 0.007 0.000 0.215 136 L C 2.180 178.795 176.870 -0.426 0.000 1.117 136 L CA 1.970 56.570 54.840 -0.401 0.000 0.782 136 L CB -0.741 41.002 42.059 -0.527 0.000 0.914 136 L HN 0.639 nan 8.230 nan 0.000 0.441 137 T N -5.725 108.480 114.554 -0.581 0.000 3.129 137 T HA 0.050 4.404 4.350 0.007 0.000 0.267 137 T C 1.629 176.137 174.700 -0.321 0.000 1.018 137 T CA 0.352 62.029 62.100 -0.706 0.000 0.903 137 T CB 0.243 68.441 68.868 -1.117 0.000 1.067 137 T HN 0.267 nan 8.240 nan 0.000 0.549 138 S N 1.836 117.430 115.700 -0.178 0.000 2.428 138 S HA 0.064 4.538 4.470 0.007 0.000 0.230 138 S C 1.507 176.107 174.600 -0.001 0.000 1.014 138 S CA 0.209 58.354 58.200 -0.091 0.000 0.957 138 S CB -0.434 62.710 63.200 -0.093 0.000 0.784 138 S HN 0.545 nan 8.310 nan 0.000 0.499 139 K N -0.275 120.153 120.400 0.047 0.000 2.493 139 K HA 0.278 4.602 4.320 0.007 0.000 0.207 139 K C 0.289 176.932 176.600 0.072 0.000 1.033 139 K CA -0.266 56.050 56.287 0.047 0.000 1.161 139 K CB -0.010 32.475 32.500 -0.024 0.000 0.873 139 K HN 0.246 nan 8.250 nan 0.000 0.491 140 Y N 1.823 122.069 120.300 -0.090 0.000 2.224 140 Y HA -0.168 4.385 4.550 0.005 0.000 0.289 140 Y C 1.003 176.902 175.900 -0.002 0.000 1.146 140 Y CA 0.973 59.037 58.100 -0.061 0.000 1.182 140 Y CB 0.175 38.602 38.460 -0.055 0.000 0.983 140 Y HN 0.134 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.586 120.500 0.144 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.156 56.100 0.093 0.000 0.921 141 R CB 0.000 30.352 30.300 0.086 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535