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 3gqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSKY 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 0.000 176.085 176.094 -0.015 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 2 L N 2.666 123.884 121.223 -0.009 0.000 2.296 2 L HA 0.723 5.065 4.340 0.004 0.000 0.286 2 L C 0.507 177.369 176.870 -0.012 0.000 1.023 2 L CA -0.070 54.767 54.840 -0.005 0.000 0.812 2 L CB 1.836 43.902 42.059 0.012 0.000 1.223 2 L HN 0.707 nan 8.230 nan 0.000 0.421 3 S N 2.121 117.810 115.700 -0.018 0.000 2.641 3 S HA 0.366 4.838 4.470 0.004 0.000 0.261 3 S C 1.223 175.808 174.600 -0.025 0.000 1.257 3 S CA -0.049 58.138 58.200 -0.021 0.000 0.983 3 S CB 1.311 64.497 63.200 -0.023 0.000 0.990 3 S HN 0.671 nan 8.310 nan 0.000 0.572 4 A N 0.439 123.245 122.820 -0.024 0.000 2.015 4 A HA 0.256 4.579 4.320 0.004 0.000 0.219 4 A C 2.259 179.823 177.584 -0.033 0.000 1.163 4 A CA 1.441 53.462 52.037 -0.027 0.000 0.646 4 A CB -1.501 17.485 19.000 -0.023 0.000 0.806 4 A HN 1.239 nan 8.150 nan 0.000 0.448 5 A N -0.217 122.584 122.820 -0.033 0.000 1.970 5 A HA -0.052 4.271 4.320 0.004 0.000 0.216 5 A C 1.719 179.275 177.584 -0.046 0.000 1.170 5 A CA 1.434 53.449 52.037 -0.036 0.000 0.645 5 A CB -0.363 18.617 19.000 -0.032 0.000 0.816 5 A HN 0.401 nan 8.150 nan 0.000 0.447 6 D N 0.380 120.753 120.400 -0.046 0.000 2.104 6 D HA -0.151 4.491 4.640 0.004 0.000 0.194 6 D C 1.859 178.108 176.300 -0.085 0.000 0.994 6 D CA 1.484 55.450 54.000 -0.056 0.000 0.830 6 D CB -0.226 40.552 40.800 -0.037 0.000 0.959 6 D HN 0.489 nan 8.370 nan 0.000 0.452 7 K N 0.302 120.657 120.400 -0.076 0.000 2.097 7 K HA -0.045 4.277 4.320 0.004 0.000 0.205 7 K C 2.281 178.816 176.600 -0.108 0.000 1.050 7 K CA 0.790 57.016 56.287 -0.101 0.000 0.938 7 K CB -0.133 32.326 32.500 -0.068 0.000 0.718 7 K HN -0.084 nan 8.250 nan 0.000 0.442 8 S N 1.033 116.688 115.700 -0.076 0.000 2.368 8 S HA -0.101 4.372 4.470 0.004 0.000 0.224 8 S C 1.689 176.253 174.600 -0.060 0.000 1.029 8 S CA 1.234 59.398 58.200 -0.060 0.000 0.988 8 S CB -0.148 63.026 63.200 -0.043 0.000 0.838 8 S HN 0.256 nan 8.310 nan 0.000 0.462 9 N N 0.992 119.653 118.700 -0.066 0.000 2.188 9 N HA -0.024 4.719 4.740 0.004 0.000 0.184 9 N C 1.749 177.219 175.510 -0.067 0.000 1.018 9 N CA 1.130 54.147 53.050 -0.055 0.000 0.858 9 N CB -0.756 37.699 38.487 -0.054 0.000 0.989 9 N HN 0.246 nan 8.380 nan 0.000 0.426 10 V N 1.692 121.515 119.914 -0.151 0.000 2.261 10 V HA -0.214 3.908 4.120 0.004 0.000 0.246 10 V C 2.222 178.231 176.094 -0.141 0.000 1.047 10 V CA 1.520 63.663 62.300 -0.262 0.000 1.015 10 V CB -0.403 31.038 31.823 -0.636 0.000 0.642 10 V HN 0.280 nan 8.190 nan 0.000 0.446 11 K N 0.259 120.572 120.400 -0.144 0.000 2.001 11 K HA -0.216 4.106 4.320 0.004 0.000 0.214 11 K C 2.328 178.948 176.600 0.033 0.000 1.050 11 K CA 1.764 58.017 56.287 -0.056 0.000 0.934 11 K CB -0.550 31.907 32.500 -0.072 0.000 0.718 11 K HN 0.467 nan 8.250 nan 0.000 0.443 12 A N 0.952 123.777 122.820 0.008 0.000 1.902 12 A HA -0.231 4.091 4.320 0.004 0.000 0.217 12 A C 2.432 180.038 177.584 0.036 0.000 1.181 12 A CA 1.769 53.816 52.037 0.017 0.000 0.623 12 A CB -1.192 17.808 19.000 -0.000 0.000 0.818 12 A HN 0.583 nan 8.150 nan 0.000 0.443 13 C N -1.588 117.750 119.300 0.062 0.000 2.436 13 C HA -0.136 4.326 4.460 0.004 0.000 0.277 13 C C 2.443 177.503 174.990 0.117 0.000 1.241 13 C CA 1.160 60.231 59.018 0.088 0.000 1.721 13 C CB -1.486 26.346 27.740 0.153 0.000 2.043 13 C HN 0.736 nan 8.230 nan 0.000 0.472 14 W N 0.679 121.946 121.300 -0.054 0.000 2.364 14 W HA -0.041 4.622 4.660 0.004 0.000 0.281 14 W C 2.265 178.770 176.519 -0.024 0.000 1.219 14 W CA 1.231 58.562 57.345 -0.024 0.000 1.220 14 W CB -0.544 28.882 29.460 -0.056 0.000 1.127 14 W HN 0.621 nan 8.180 nan 0.000 0.556 15 G N -0.087 108.779 108.800 0.111 0.000 2.484 15 G HA2 -0.197 3.765 3.960 0.004 0.000 0.218 15 G HA3 -0.197 3.765 3.960 0.004 0.000 0.218 15 G C 1.563 176.439 174.900 -0.041 0.000 1.130 15 G CA 0.446 45.563 45.100 0.029 0.000 0.784 15 G HN 0.008 nan 8.290 nan 0.000 0.543 16 K N 0.509 120.852 120.400 -0.095 0.000 2.116 16 K HA 0.170 4.493 4.320 0.004 0.000 0.203 16 K C 2.373 178.822 176.600 -0.252 0.000 1.052 16 K CA 0.222 56.391 56.287 -0.196 0.000 0.952 16 K CB -0.455 31.862 32.500 -0.305 0.000 0.729 16 K HN 0.368 nan 8.250 nan 0.000 0.446 17 I N 0.810 121.227 120.570 -0.254 0.000 2.118 17 I HA -0.304 3.869 4.170 0.004 0.000 0.241 17 I C 1.863 177.924 176.117 -0.093 0.000 1.070 17 I CA 1.484 62.704 61.300 -0.133 0.000 1.327 17 I CB -0.957 36.814 38.000 -0.381 0.000 1.034 17 I HN 0.333 nan 8.210 nan 0.000 0.405 18 G N 1.185 109.895 108.800 -0.149 0.000 2.660 18 G HA2 -0.450 3.512 3.960 0.004 0.000 0.321 18 G HA3 -0.450 3.512 3.960 0.004 0.000 0.321 18 G C 1.056 175.831 174.900 -0.208 0.000 1.246 18 G CA 1.275 46.299 45.100 -0.126 0.000 1.000 18 G HN 0.474 nan 8.290 nan 0.000 0.550 19 S N -0.003 115.519 115.700 -0.295 0.000 2.469 19 S HA -0.076 4.396 4.470 0.004 0.000 0.238 19 S C 1.553 175.822 174.600 -0.552 0.000 0.998 19 S CA 1.831 59.785 58.200 -0.411 0.000 0.957 19 S CB -0.396 62.528 63.200 -0.459 0.000 0.764 19 S HN 0.745 nan 8.310 nan 0.000 0.514 20 H N 0.912 119.739 119.070 -0.404 0.000 2.539 20 H HA 0.427 4.986 4.556 0.004 0.000 0.267 20 H C 2.229 177.005 175.328 -0.920 0.000 0.982 20 H CA 0.495 56.094 56.048 -0.749 0.000 1.146 20 H CB -0.301 28.791 29.762 -1.116 0.000 1.382 20 H HN 0.546 nan 8.280 nan 0.000 0.577 21 A N 1.183 123.718 122.820 -0.475 0.000 1.917 21 A HA -0.144 4.178 4.320 0.004 0.000 0.219 21 A C 2.770 180.259 177.584 -0.160 0.000 1.182 21 A CA 1.707 53.551 52.037 -0.322 0.000 0.633 21 A CB -1.065 17.813 19.000 -0.204 0.000 0.819 21 A HN 0.464 nan 8.150 nan 0.000 0.448 22 G N -0.822 107.893 108.800 -0.141 0.000 2.408 22 G HA2 -0.151 3.811 3.960 0.004 0.000 0.217 22 G HA3 -0.151 3.811 3.960 0.004 0.000 0.217 22 G C 1.400 176.267 174.900 -0.055 0.000 1.150 22 G CA 0.933 45.995 45.100 -0.063 0.000 0.776 22 G HN 0.652 nan 8.290 nan 0.000 0.542 23 E N -0.353 119.772 120.200 -0.126 0.000 2.058 23 E HA -0.174 4.178 4.350 0.004 0.000 0.194 23 E C 2.270 178.920 176.600 0.083 0.000 0.997 23 E CA 1.231 57.599 56.400 -0.055 0.000 0.801 23 E CB -0.223 29.400 29.700 -0.128 0.000 0.746 23 E HN 0.481 nan 8.360 nan 0.000 0.450 24 Y N 0.127 120.366 120.300 -0.101 0.000 2.181 24 Y HA -0.070 4.482 4.550 0.004 0.000 0.288 24 Y C 2.565 178.425 175.900 -0.066 0.000 1.146 24 Y CA 1.067 59.100 58.100 -0.112 0.000 1.164 24 Y CB -1.325 37.048 38.460 -0.146 0.000 0.982 24 Y HN 0.089 nan 8.280 nan 0.000 0.515 25 G N -0.371 108.499 108.800 0.117 0.000 2.422 25 G HA2 -0.187 3.775 3.960 0.004 0.000 0.218 25 G HA3 -0.187 3.775 3.960 0.004 0.000 0.218 25 G C 1.961 176.874 174.900 0.022 0.000 1.146 25 G CA 1.231 46.362 45.100 0.052 0.000 0.769 25 G HN 0.470 nan 8.290 nan 0.000 0.547 26 A N 0.729 123.574 122.820 0.042 0.000 1.858 26 A HA -0.052 4.271 4.320 0.004 0.000 0.216 26 A C 2.149 179.750 177.584 0.029 0.000 1.190 26 A CA 2.009 54.073 52.037 0.045 0.000 0.617 26 A CB -0.587 18.448 19.000 0.058 0.000 0.827 26 A HN 0.439 nan 8.150 nan 0.000 0.443 27 E N -0.288 119.945 120.200 0.055 0.000 2.118 27 E HA -0.168 4.184 4.350 0.004 0.000 0.195 27 E C 2.122 178.713 176.600 -0.015 0.000 0.992 27 E CA 1.041 57.469 56.400 0.047 0.000 0.804 27 E CB -0.233 29.525 29.700 0.095 0.000 0.741 27 E HN 0.557 nan 8.360 nan 0.000 0.458 28 A N 0.823 123.619 122.820 -0.040 0.000 1.933 28 A HA -0.139 4.184 4.320 0.004 0.000 0.218 28 A C 2.158 179.640 177.584 -0.171 0.000 1.175 28 A CA 0.919 52.898 52.037 -0.096 0.000 0.628 28 A CB -0.514 18.424 19.000 -0.103 0.000 0.814 28 A HN 0.270 nan 8.150 nan 0.000 0.444 29 L N -0.981 120.107 121.223 -0.225 0.000 1.994 29 L HA -0.201 4.142 4.340 0.004 0.000 0.208 29 L C 2.690 179.229 176.870 -0.553 0.000 1.071 29 L CA 1.816 56.340 54.840 -0.526 0.000 0.745 29 L CB -0.596 41.187 42.059 -0.461 0.000 0.892 29 L HN 0.532 nan 8.230 nan 0.000 0.431 30 E N 0.234 120.325 120.200 -0.181 0.000 2.114 30 E HA -0.274 4.078 4.350 0.004 0.000 0.199 30 E C 2.340 178.942 176.600 0.004 0.000 1.008 30 E CA 1.466 57.876 56.400 0.016 0.000 0.810 30 E CB 0.102 29.854 29.700 0.086 0.000 0.739 30 E HN 0.397 nan 8.360 nan 0.000 0.456 31 R N -0.616 119.857 120.500 -0.045 0.000 2.073 31 R HA -0.051 4.292 4.340 0.004 0.000 0.229 31 R C 2.494 178.818 176.300 0.039 0.000 1.120 31 R CA 1.636 57.726 56.100 -0.016 0.000 0.967 31 R CB -0.337 29.942 30.300 -0.035 0.000 0.862 31 R HN 0.175 nan 8.270 nan 0.000 0.436 32 T N 1.220 115.766 114.554 -0.013 0.000 2.708 32 T HA -0.113 4.239 4.350 0.004 0.000 0.266 32 T C 1.520 176.332 174.700 0.187 0.000 1.037 32 T CA 1.249 63.416 62.100 0.110 0.000 1.146 32 T CB -0.304 68.511 68.868 -0.089 0.000 0.865 32 T HN 0.034 nan 8.240 nan 0.000 0.435 33 F N 0.829 120.819 119.950 0.066 0.000 2.161 33 F HA -0.069 4.460 4.527 0.003 0.000 0.300 33 F C 2.802 178.614 175.800 0.019 0.000 1.089 33 F CA -0.465 57.553 58.000 0.031 0.000 1.282 33 F CB -1.410 37.576 39.000 -0.023 0.000 1.010 33 F HN 0.283 nan 8.300 nan 0.000 0.485 34 C N -1.188 118.218 119.300 0.176 0.000 2.538 34 C HA 0.005 4.467 4.460 0.004 0.000 0.281 34 C C 2.965 177.908 174.990 -0.077 0.000 1.320 34 C CA 1.232 60.277 59.018 0.046 0.000 1.714 34 C CB -1.092 26.658 27.740 0.017 0.000 2.095 34 C HN 0.354 nan 8.230 nan 0.000 0.497 35 S N -0.243 115.363 115.700 -0.158 0.000 2.425 35 S HA 0.190 4.662 4.470 0.004 0.000 0.225 35 S C 0.196 174.272 174.600 -0.874 0.000 1.024 35 S CA 0.701 58.584 58.200 -0.528 0.000 0.951 35 S CB -0.178 62.653 63.200 -0.616 0.000 0.796 35 S HN 0.613 nan 8.310 nan 0.000 0.498 36 F N 0.801 120.688 119.950 -0.105 0.000 2.531 36 F HA 0.399 4.928 4.527 0.003 0.000 0.333 36 F C -2.340 173.451 175.800 -0.015 0.000 1.292 36 F CA -2.238 55.638 58.000 -0.207 0.000 1.184 36 F CB 1.060 39.749 39.000 -0.519 0.000 1.426 36 F HN -0.046 nan 8.300 nan 0.000 0.559 37 P HA -0.164 nan 4.420 nan 0.000 0.221 37 P C 1.823 179.213 177.300 0.150 0.000 1.145 37 P CA 1.538 64.702 63.100 0.108 0.000 0.795 37 P CB -0.054 31.666 31.700 0.033 0.000 0.775 38 T N -3.818 110.842 114.554 0.177 0.000 2.929 38 T HA -0.152 4.200 4.350 0.004 0.000 0.271 38 T C 1.665 176.541 174.700 0.293 0.000 1.085 38 T CA 1.822 64.041 62.100 0.199 0.000 1.125 38 T CB -1.782 67.219 68.868 0.221 0.000 0.874 38 T HN 0.219 nan 8.240 nan 0.000 0.494 39 T N -0.285 114.516 114.554 0.411 0.000 3.051 39 T HA 0.070 4.422 4.350 0.004 0.000 0.269 39 T C 1.741 176.778 174.700 0.563 0.000 1.127 39 T CA 0.598 63.036 62.100 0.563 0.000 1.107 39 T CB -0.436 68.758 68.868 0.543 0.000 0.898 39 T HN 0.461 nan 8.240 nan 0.000 0.517 40 K N 1.243 121.825 120.400 0.303 0.000 2.288 40 K HA -0.040 4.282 4.320 0.004 0.000 0.201 40 K C 2.694 179.336 176.600 0.070 0.000 1.048 40 K CA 1.449 57.770 56.287 0.056 0.000 0.956 40 K CB -0.422 32.026 32.500 -0.088 0.000 0.746 40 K HN 0.663 nan 8.250 nan 0.000 0.461 41 T N -1.290 113.284 114.554 0.033 0.000 2.869 41 T HA -0.200 4.152 4.350 0.004 0.000 0.270 41 T C 1.545 176.092 174.700 -0.255 0.000 1.082 41 T CA 1.104 63.120 62.100 -0.141 0.000 1.123 41 T CB -0.402 68.314 68.868 -0.253 0.000 0.856 41 T HN 0.192 nan 8.240 nan 0.000 0.499 42 Y N 0.095 120.440 120.300 0.075 0.000 2.546 42 Y HA 0.396 4.948 4.550 0.003 0.000 0.287 42 Y C 0.604 176.213 175.900 -0.484 0.000 1.158 42 Y CA -0.586 57.433 58.100 -0.135 0.000 1.307 42 Y CB -0.038 38.358 38.460 -0.106 0.000 1.036 42 Y HN 0.280 nan 8.280 nan 0.000 0.532 43 F N -0.808 119.086 119.950 -0.094 0.000 2.688 43 F HA 0.345 4.874 4.527 0.004 0.000 0.376 43 F C -1.967 173.780 175.800 -0.088 0.000 1.428 43 F CA -1.879 55.988 58.000 -0.223 0.000 1.156 43 F CB 0.605 39.279 39.000 -0.543 0.000 1.141 43 F HN -0.101 nan 8.300 nan 0.000 0.521 44 P HA -0.125 nan 4.420 nan 0.000 0.225 44 P C 0.538 177.791 177.300 -0.078 0.000 1.148 44 P CA 1.637 64.712 63.100 -0.041 0.000 0.779 44 P CB -0.011 31.625 31.700 -0.106 0.000 0.780 45 H N -3.369 115.790 119.070 0.149 0.000 2.528 45 H HA 0.282 4.841 4.556 0.004 0.000 0.282 45 H C -0.208 175.265 175.328 0.242 0.000 1.097 45 H CA -0.375 55.765 56.048 0.154 0.000 1.121 45 H CB -0.178 29.657 29.762 0.121 0.000 1.590 45 H HN -0.001 nan 8.280 nan 0.000 0.553 46 F N 0.937 120.951 119.950 0.108 0.000 2.425 46 F HA 0.148 4.677 4.527 0.004 0.000 0.331 46 F C 0.364 176.169 175.800 0.009 0.000 1.085 46 F CA -1.676 56.373 58.000 0.082 0.000 1.028 46 F CB 1.040 40.106 39.000 0.109 0.000 1.177 46 F HN 0.049 nan 8.300 nan 0.000 0.487 47 D N 3.839 124.281 120.400 0.069 0.000 2.342 47 D HA 0.102 4.745 4.640 0.004 0.000 0.260 47 D C 0.068 176.413 176.300 0.075 0.000 1.278 47 D CA 0.384 54.408 54.000 0.040 0.000 0.910 47 D CB 0.188 40.982 40.800 -0.011 0.000 1.079 47 D HN 0.503 nan 8.370 nan 0.000 0.496 48 L N 2.965 124.205 121.223 0.028 0.000 2.791 48 L HA 0.137 4.480 4.340 0.004 0.000 0.239 48 L C 0.866 177.753 176.870 0.028 0.000 1.203 48 L CA -0.468 54.353 54.840 -0.031 0.000 1.002 48 L CB -0.440 41.475 42.059 -0.240 0.000 1.295 48 L HN 0.325 nan 8.230 nan 0.000 0.504 49 S N -1.819 113.909 115.700 0.047 0.000 2.585 49 S HA 0.032 4.505 4.470 0.004 0.000 0.273 49 S C 0.124 174.786 174.600 0.104 0.000 1.339 49 S CA -0.513 57.725 58.200 0.063 0.000 1.028 49 S CB 0.554 63.776 63.200 0.037 0.000 0.906 49 S HN 0.385 nan 8.310 nan 0.000 0.528 50 H N 1.365 120.458 119.070 0.039 0.000 3.145 50 H HA 0.365 4.923 4.556 0.004 0.000 0.288 50 H C 1.463 176.817 175.328 0.043 0.000 0.969 50 H CA 1.082 57.157 56.048 0.045 0.000 1.444 50 H CB -0.630 29.150 29.762 0.030 0.000 1.500 50 H HN 1.253 nan 8.280 nan 0.000 0.552 51 G N 3.259 111.910 108.800 -0.250 0.000 2.141 51 G HA2 -0.300 3.662 3.960 0.004 0.000 0.242 51 G HA3 -0.300 3.662 3.960 0.004 0.000 0.242 51 G C 0.445 175.291 174.900 -0.091 0.000 0.982 51 G CA 0.315 45.253 45.100 -0.270 0.000 0.662 51 G HN 1.002 nan 8.290 nan 0.000 0.527 52 S N 0.105 115.797 115.700 -0.012 0.000 2.563 52 S HA 0.461 4.933 4.470 0.004 0.000 0.294 52 S C 1.852 176.469 174.600 0.029 0.000 1.279 52 S CA 0.788 58.999 58.200 0.019 0.000 1.069 52 S CB 0.973 64.211 63.200 0.063 0.000 0.828 52 S HN 1.732 nan 8.310 nan 0.000 0.497 53 A N 4.062 126.887 122.820 0.008 0.000 2.066 53 A HA -0.019 4.304 4.320 0.004 0.000 0.218 53 A C 2.139 179.740 177.584 0.028 0.000 1.157 53 A CA 1.306 53.350 52.037 0.013 0.000 0.670 53 A CB -0.643 18.354 19.000 -0.005 0.000 0.804 53 A HN 0.966 nan 8.150 nan 0.000 0.453 54 Q N -0.273 119.531 119.800 0.007 0.000 2.020 54 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 54 Q C 1.969 178.078 176.000 0.181 0.000 0.982 54 Q CA 2.013 57.804 55.803 -0.020 0.000 0.838 54 Q CB -0.217 28.385 28.738 -0.227 0.000 0.899 54 Q HN 0.398 nan 8.270 nan 0.000 0.423 55 V N 1.410 121.474 119.914 0.249 0.000 2.332 55 V HA -0.308 3.814 4.120 0.004 0.000 0.248 55 V C 2.192 178.434 176.094 0.246 0.000 1.055 55 V CA 2.011 64.517 62.300 0.345 0.000 1.038 55 V CB -0.515 31.498 31.823 0.315 0.000 0.651 55 V HN 0.358 nan 8.190 nan 0.000 0.450 56 K N 0.234 120.726 120.400 0.153 0.000 2.032 56 K HA -0.204 4.118 4.320 0.004 0.000 0.209 56 K C 2.321 178.989 176.600 0.114 0.000 1.048 56 K CA 1.688 58.037 56.287 0.104 0.000 0.927 56 K CB -0.490 32.045 32.500 0.059 0.000 0.712 56 K HN 0.491 nan 8.250 nan 0.000 0.441 57 A N 0.948 123.847 122.820 0.131 0.000 1.902 57 A HA -0.220 4.102 4.320 0.004 0.000 0.217 57 A C 1.974 179.679 177.584 0.201 0.000 1.181 57 A CA 1.807 53.925 52.037 0.134 0.000 0.623 57 A CB -0.740 18.326 19.000 0.110 0.000 0.818 57 A HN 0.373 nan 8.150 nan 0.000 0.443 58 H N -0.395 118.805 119.070 0.218 0.000 2.321 58 H HA -0.006 4.552 4.556 0.004 0.000 0.300 58 H C 2.235 177.660 175.328 0.163 0.000 1.087 58 H CA 1.831 58.036 56.048 0.263 0.000 1.319 58 H CB -0.622 29.393 29.762 0.423 0.000 1.379 58 H HN 0.353 nan 8.280 nan 0.000 0.501 59 G N -0.065 108.821 108.800 0.144 0.000 2.556 59 G HA2 -0.431 3.531 3.960 0.004 0.000 0.220 59 G HA3 -0.431 3.531 3.960 0.004 0.000 0.220 59 G C 1.701 176.611 174.900 0.017 0.000 1.156 59 G CA 1.281 46.410 45.100 0.049 0.000 0.766 59 G HN 0.449 nan 8.290 nan 0.000 0.583 60 Q N 0.400 120.218 119.800 0.031 0.000 2.181 60 Q HA -0.041 4.302 4.340 0.004 0.000 0.205 60 Q C 2.396 178.409 176.000 0.021 0.000 0.980 60 Q CA 1.757 57.575 55.803 0.025 0.000 0.862 60 Q CB -0.164 28.593 28.738 0.031 0.000 0.905 60 Q HN 0.561 nan 8.270 nan 0.000 0.429 61 K N -1.410 118.979 120.400 -0.017 0.000 2.243 61 K HA 0.041 4.363 4.320 0.004 0.000 0.201 61 K C 1.874 178.452 176.600 -0.037 0.000 1.051 61 K CA 0.816 57.088 56.287 -0.025 0.000 0.970 61 K CB 0.323 32.793 32.500 -0.051 0.000 0.755 61 K HN 0.031 nan 8.250 nan 0.000 0.465 62 V N 1.495 121.352 119.914 -0.095 0.000 2.323 62 V HA -0.212 3.911 4.120 0.004 0.000 0.244 62 V C 2.362 178.505 176.094 0.082 0.000 1.041 62 V CA 2.023 64.303 62.300 -0.033 0.000 1.025 62 V CB -0.649 31.131 31.823 -0.072 0.000 0.656 62 V HN 0.300 nan 8.190 nan 0.000 0.451 63 A N 0.173 123.057 122.820 0.106 0.000 1.892 63 A HA -0.308 4.015 4.320 0.004 0.000 0.218 63 A C 1.993 179.726 177.584 0.249 0.000 1.188 63 A CA 2.329 54.494 52.037 0.213 0.000 0.631 63 A CB -0.763 18.317 19.000 0.133 0.000 0.822 63 A HN 0.546 nan 8.150 nan 0.000 0.447 64 D N -0.214 120.278 120.400 0.153 0.000 2.144 64 D HA -0.027 4.615 4.640 0.004 0.000 0.199 64 D C 2.186 178.574 176.300 0.147 0.000 0.984 64 D CA 1.441 55.529 54.000 0.146 0.000 0.834 64 D CB -0.402 40.456 40.800 0.096 0.000 0.955 64 D HN 0.449 nan 8.370 nan 0.000 0.465 65 A N 0.345 123.240 122.820 0.125 0.000 1.969 65 A HA -0.069 4.253 4.320 0.004 0.000 0.218 65 A C 2.342 180.003 177.584 0.129 0.000 1.169 65 A CA 0.715 52.818 52.037 0.109 0.000 0.635 65 A CB -0.541 18.510 19.000 0.084 0.000 0.810 65 A HN 0.193 nan 8.150 nan 0.000 0.445 66 L N -0.977 120.358 121.223 0.187 0.000 2.095 66 L HA -0.104 4.238 4.340 0.004 0.000 0.204 66 L C 2.754 179.702 176.870 0.130 0.000 1.080 66 L CA 1.566 56.541 54.840 0.225 0.000 0.759 66 L CB -0.728 41.578 42.059 0.412 0.000 0.914 66 L HN 0.329 nan 8.230 nan 0.000 0.439 67 T N -0.924 113.774 114.554 0.240 0.000 2.720 67 T HA -0.316 4.036 4.350 0.004 0.000 0.268 67 T C 1.752 176.494 174.700 0.070 0.000 1.037 67 T CA 1.729 63.931 62.100 0.170 0.000 1.144 67 T CB -0.222 68.856 68.868 0.349 0.000 0.864 67 T HN 0.343 nan 8.240 nan 0.000 0.444 68 Q N 1.063 120.944 119.800 0.135 0.000 2.077 68 Q HA -0.161 4.181 4.340 0.004 0.000 0.206 68 Q C 2.411 178.546 176.000 0.224 0.000 0.989 68 Q CA 1.866 57.781 55.803 0.185 0.000 0.853 68 Q CB -0.421 28.416 28.738 0.166 0.000 0.907 68 Q HN 0.535 nan 8.270 nan 0.000 0.418 69 A N -0.218 122.700 122.820 0.165 0.000 1.972 69 A HA -0.102 4.221 4.320 0.004 0.000 0.219 69 A C 2.203 179.913 177.584 0.211 0.000 1.169 69 A CA 1.390 53.541 52.037 0.190 0.000 0.635 69 A CB -0.563 18.505 19.000 0.112 0.000 0.810 69 A HN 0.326 nan 8.150 nan 0.000 0.446 70 V N -0.264 119.662 119.914 0.020 0.000 2.343 70 V HA -0.221 3.902 4.120 0.004 0.000 0.247 70 V C 2.840 178.830 176.094 -0.172 0.000 1.051 70 V CA 1.850 63.990 62.300 -0.266 0.000 1.036 70 V CB -1.080 30.374 31.823 -0.614 0.000 0.654 70 V HN 0.577 nan 8.190 nan 0.000 0.451 71 A N -1.404 121.315 122.820 -0.169 0.000 2.239 71 A HA -0.067 4.255 4.320 0.004 0.000 0.209 71 A C 1.261 178.480 177.584 -0.609 0.000 1.171 71 A CA 0.975 52.808 52.037 -0.340 0.000 0.768 71 A CB -0.620 18.169 19.000 -0.353 0.000 0.790 71 A HN 0.798 nan 8.150 nan 0.000 0.478 72 H N -2.560 116.510 119.070 0.001 0.000 2.985 72 H HA 0.299 4.857 4.556 0.004 0.000 0.246 72 H C 1.143 176.482 175.328 0.019 0.000 1.181 72 H CA -0.267 55.787 56.048 0.009 0.000 0.972 72 H CB 0.064 29.832 29.762 0.011 0.000 2.016 72 H HN 0.306 nan 8.280 nan 0.000 0.672 73 M N 0.574 120.223 119.600 0.081 0.000 2.435 73 M HA -0.154 4.329 4.480 0.004 0.000 0.262 73 M C 0.920 177.252 176.300 0.054 0.000 1.065 73 M CA 1.828 57.181 55.300 0.088 0.000 1.076 73 M CB -0.151 32.481 32.600 0.054 0.000 1.403 73 M HN 0.477 nan 8.290 nan 0.000 0.454 74 D N -0.645 119.783 120.400 0.047 0.000 2.144 74 D HA -0.129 4.513 4.640 0.004 0.000 0.200 74 D C 0.520 176.841 176.300 0.035 0.000 0.978 74 D CA 0.976 54.997 54.000 0.034 0.000 0.833 74 D CB 0.019 40.839 40.800 0.033 0.000 0.961 74 D HN 0.158 nan 8.370 nan 0.000 0.470 75 D N -1.060 119.372 120.400 0.053 0.000 2.934 75 D HA 0.124 4.766 4.640 0.004 0.000 0.249 75 D C 0.689 177.004 176.300 0.024 0.000 1.293 75 D CA -0.307 53.710 54.000 0.028 0.000 0.812 75 D CB 0.186 41.000 40.800 0.023 0.000 1.439 75 D HN 0.025 nan 8.370 nan 0.000 0.555 76 L N 1.293 122.525 121.223 0.015 0.000 2.083 76 L HA 0.012 4.354 4.340 0.004 0.000 0.209 76 L C -0.648 176.198 176.870 -0.039 0.000 1.083 76 L CA 0.986 55.820 54.840 -0.010 0.000 0.752 76 L CB -1.213 40.823 42.059 -0.039 0.000 0.899 76 L HN 0.260 nan 8.230 nan 0.000 0.433 77 P HA -0.171 nan 4.420 nan 0.000 0.216 77 P C 1.590 178.869 177.300 -0.036 0.000 1.154 77 P CA 1.600 64.674 63.100 -0.044 0.000 0.865 77 P CB 0.005 31.683 31.700 -0.036 0.000 0.789 78 T N -1.276 113.258 114.554 -0.034 0.000 2.852 78 T HA 0.048 4.400 4.350 0.004 0.000 0.256 78 T C 1.886 176.544 174.700 -0.070 0.000 1.038 78 T CA 1.146 63.221 62.100 -0.041 0.000 1.141 78 T CB -0.920 67.927 68.868 -0.035 0.000 0.869 78 T HN -0.017 nan 8.240 nan 0.000 0.439 79 A N 2.022 124.779 122.820 -0.105 0.000 1.917 79 A HA -0.100 4.222 4.320 0.004 0.000 0.219 79 A C 1.991 179.516 177.584 -0.097 0.000 1.182 79 A CA 1.508 53.435 52.037 -0.183 0.000 0.633 79 A CB -0.469 18.403 19.000 -0.214 0.000 0.819 79 A HN 0.376 nan 8.150 nan 0.000 0.448 80 M N -0.508 119.058 119.600 -0.057 0.000 2.431 80 M HA 0.177 4.659 4.480 0.004 0.000 0.237 80 M C 1.706 177.997 176.300 -0.014 0.000 1.130 80 M CA 0.257 55.538 55.300 -0.032 0.000 1.002 80 M CB -0.882 31.690 32.600 -0.047 0.000 1.524 80 M HN 0.355 nan 8.290 nan 0.000 0.482 81 S N 2.073 117.764 115.700 -0.015 0.000 2.404 81 S HA -0.234 4.239 4.470 0.004 0.000 0.230 81 S C 2.106 176.728 174.600 0.037 0.000 1.046 81 S CA 2.241 60.446 58.200 0.009 0.000 1.135 81 S CB -0.157 63.048 63.200 0.007 0.000 1.056 81 S HN 0.619 nan 8.310 nan 0.000 0.426 82 A N 1.155 123.998 122.820 0.038 0.000 1.881 82 A HA -0.179 4.143 4.320 0.004 0.000 0.219 82 A C 2.200 179.836 177.584 0.087 0.000 1.215 82 A CA 1.984 54.057 52.037 0.061 0.000 0.648 82 A CB -1.131 17.899 19.000 0.049 0.000 0.832 82 A HN 0.525 nan 8.150 nan 0.000 0.455 83 L N -0.032 121.246 121.223 0.093 0.000 2.187 83 L HA -0.193 4.150 4.340 0.004 0.000 0.213 83 L C 2.800 179.792 176.870 0.202 0.000 1.100 83 L CA 1.413 56.351 54.840 0.163 0.000 0.765 83 L CB -0.337 41.810 42.059 0.148 0.000 0.904 83 L HN 0.446 nan 8.230 nan 0.000 0.437 84 S N -0.413 115.341 115.700 0.090 0.000 2.383 84 S HA -0.192 4.280 4.470 0.004 0.000 0.229 84 S C 1.421 176.037 174.600 0.027 0.000 1.030 84 S CA 1.375 59.597 58.200 0.037 0.000 1.002 84 S CB -0.290 62.900 63.200 -0.016 0.000 0.829 84 S HN 0.484 nan 8.310 nan 0.000 0.467 85 D N 1.506 121.942 120.400 0.060 0.000 2.077 85 D HA -0.051 4.591 4.640 0.004 0.000 0.196 85 D C 1.983 178.308 176.300 0.043 0.000 0.986 85 D CA 0.664 54.707 54.000 0.072 0.000 0.829 85 D CB -0.696 40.264 40.800 0.266 0.000 0.983 85 D HN 0.201 nan 8.370 nan 0.000 0.453 86 L N 0.897 122.173 121.223 0.088 0.000 2.103 86 L HA -0.236 4.106 4.340 0.004 0.000 0.215 86 L C 1.609 178.420 176.870 -0.097 0.000 1.080 86 L CA 1.984 56.826 54.840 0.002 0.000 0.764 86 L CB -0.668 41.376 42.059 -0.025 0.000 0.890 86 L HN 0.130 nan 8.230 nan 0.000 0.435 87 H N -2.014 117.089 119.070 0.054 0.000 2.539 87 H HA 0.379 4.937 4.556 0.004 0.000 0.269 87 H C 1.631 177.022 175.328 0.105 0.000 0.980 87 H CA 0.630 56.752 56.048 0.122 0.000 1.152 87 H CB 0.253 30.175 29.762 0.266 0.000 1.407 87 H HN 0.457 nan 8.280 nan 0.000 0.564 88 A N -0.554 122.255 122.820 -0.018 0.000 1.988 88 A HA 0.081 4.403 4.320 0.004 0.000 0.201 88 A C 0.733 178.165 177.584 -0.253 0.000 1.410 88 A CA 0.140 51.972 52.037 -0.341 0.000 0.832 88 A CB 0.007 18.645 19.000 -0.605 0.000 0.981 88 A HN 0.254 nan 8.150 nan 0.000 0.492 89 Y N 0.321 120.619 120.300 -0.003 0.000 2.457 89 Y HA 0.284 4.836 4.550 0.003 0.000 0.263 89 Y C 1.625 177.511 175.900 -0.023 0.000 1.164 89 Y CA 0.214 58.303 58.100 -0.018 0.000 1.274 89 Y CB 0.581 39.043 38.460 0.003 0.000 1.097 89 Y HN 0.178 nan 8.280 nan 0.000 0.523 90 K N -1.620 118.832 120.400 0.086 0.000 2.504 90 K HA 0.236 4.558 4.320 0.004 0.000 0.203 90 K C 1.081 177.680 176.600 -0.001 0.000 1.350 90 K CA 0.346 56.653 56.287 0.033 0.000 0.953 90 K CB 0.227 32.733 32.500 0.010 0.000 1.243 90 K HN 0.167 nan 8.250 nan 0.000 0.534 91 L N 0.464 121.673 121.223 -0.022 0.000 2.362 91 L HA 0.277 4.619 4.340 0.004 0.000 0.204 91 L C 0.756 177.651 176.870 0.042 0.000 1.060 91 L CA 0.382 55.218 54.840 -0.007 0.000 0.827 91 L CB -0.332 41.677 42.059 -0.083 0.000 1.027 91 L HN 0.118 nan 8.230 nan 0.000 0.474 92 R N 1.279 121.753 120.500 -0.043 0.000 3.158 92 R HA -0.153 4.189 4.340 0.004 0.000 0.244 92 R C -0.949 175.376 176.300 0.042 0.000 0.900 92 R CA 0.126 56.132 56.100 -0.157 0.000 0.618 92 R CB -1.888 28.294 30.300 -0.197 0.000 1.061 92 R HN 0.056 nan 8.270 nan 0.000 0.471 93 V N 2.142 122.123 119.914 0.112 0.000 2.521 93 V HA 0.010 4.132 4.120 0.004 0.000 0.286 93 V C 1.335 177.599 176.094 0.284 0.000 1.034 93 V CA -0.109 62.167 62.300 -0.040 0.000 1.045 93 V CB 1.102 32.787 31.823 -0.230 0.000 0.974 93 V HN 0.291 nan 8.190 nan 0.000 0.480 94 D N 6.761 127.291 120.400 0.216 0.000 2.417 94 D HA 0.063 4.705 4.640 0.004 0.000 0.250 94 D C -1.490 174.935 176.300 0.208 0.000 1.166 94 D CA -1.330 52.817 54.000 0.246 0.000 0.881 94 D CB 1.884 42.805 40.800 0.201 0.000 1.164 94 D HN 0.260 nan 8.370 nan 0.000 0.467 95 P HA -0.215 nan 4.420 nan 0.000 0.218 95 P C 1.580 178.872 177.300 -0.014 0.000 1.150 95 P CA 0.769 63.894 63.100 0.041 0.000 0.841 95 P CB 0.216 31.849 31.700 -0.113 0.000 0.784 96 V N 0.347 120.188 119.914 -0.122 0.000 2.252 96 V HA -0.312 3.810 4.120 0.004 0.000 0.249 96 V C 2.130 177.732 176.094 -0.820 0.000 1.056 96 V CA 2.187 64.240 62.300 -0.412 0.000 1.022 96 V CB -1.426 30.190 31.823 -0.345 0.000 0.641 96 V HN 0.215 nan 8.190 nan 0.000 0.445 97 N N -0.180 118.192 118.700 -0.548 0.000 2.258 97 N HA -0.178 4.564 4.740 0.004 0.000 0.187 97 N C 1.725 176.998 175.510 -0.395 0.000 1.012 97 N CA 1.656 54.430 53.050 -0.461 0.000 0.870 97 N CB -0.394 37.975 38.487 -0.197 0.000 0.977 97 N HN 0.517 nan 8.380 nan 0.000 0.434 98 F N 1.638 121.399 119.950 -0.315 0.000 2.234 98 F HA -0.020 4.508 4.527 0.003 0.000 0.299 98 F C 2.310 177.971 175.800 -0.231 0.000 1.087 98 F CA 0.851 58.708 58.000 -0.238 0.000 1.340 98 F CB -0.007 38.854 39.000 -0.231 0.000 1.031 98 F HN -0.064 nan 8.300 nan 0.000 0.500 99 K N -0.484 119.819 120.400 -0.162 0.000 2.057 99 K HA -0.140 4.182 4.320 0.004 0.000 0.206 99 K C 1.832 178.363 176.600 -0.114 0.000 1.050 99 K CA 1.349 57.535 56.287 -0.168 0.000 0.935 99 K CB -0.363 31.971 32.500 -0.278 0.000 0.715 99 K HN 0.101 nan 8.250 nan 0.000 0.439 100 F N 1.006 120.780 119.950 -0.294 0.000 2.075 100 F HA -0.148 4.381 4.527 0.003 0.000 0.297 100 F C 2.225 177.867 175.800 -0.264 0.000 1.113 100 F CA 0.516 58.158 58.000 -0.596 0.000 1.218 100 F CB -1.201 37.305 39.000 -0.823 0.000 0.984 100 F HN -0.050 nan 8.300 nan 0.000 0.472 101 L N -0.008 121.206 121.223 -0.016 0.000 1.989 101 L HA -0.212 4.130 4.340 0.004 0.000 0.211 101 L C 2.435 179.251 176.870 -0.089 0.000 1.071 101 L CA 1.908 56.702 54.840 -0.078 0.000 0.749 101 L CB -1.215 40.748 42.059 -0.159 0.000 0.890 101 L HN 0.035 nan 8.230 nan 0.000 0.431 102 S N -1.278 114.390 115.700 -0.054 0.000 2.380 102 S HA -0.331 4.141 4.470 0.004 0.000 0.229 102 S C 1.955 176.620 174.600 0.109 0.000 1.043 102 S CA 1.680 59.867 58.200 -0.022 0.000 1.038 102 S CB -0.726 62.559 63.200 0.141 0.000 0.872 102 S HN 0.795 nan 8.310 nan 0.000 0.456 103 H N 0.303 119.414 119.070 0.067 0.000 2.326 103 H HA -0.017 4.541 4.556 0.004 0.000 0.301 103 H C 2.148 177.534 175.328 0.096 0.000 1.081 103 H CA 1.704 57.826 56.048 0.123 0.000 1.334 103 H CB -0.781 29.059 29.762 0.131 0.000 1.385 103 H HN 0.370 nan 8.280 nan 0.000 0.504 104 C N -0.034 119.225 119.300 -0.069 0.000 2.432 104 C HA -0.006 4.456 4.460 0.004 0.000 0.280 104 C C 2.924 177.823 174.990 -0.152 0.000 1.353 104 C CA 0.617 59.561 59.018 -0.123 0.000 1.766 104 C CB -1.193 26.555 27.740 0.013 0.000 1.924 104 C HN 0.550 nan 8.230 nan 0.000 0.509 105 L N 0.072 121.203 121.223 -0.154 0.000 2.027 105 L HA -0.137 4.205 4.340 0.004 0.000 0.206 105 L C 2.470 179.312 176.870 -0.047 0.000 1.074 105 L CA 1.547 56.281 54.840 -0.176 0.000 0.745 105 L CB -0.365 41.403 42.059 -0.486 0.000 0.898 105 L HN 0.328 nan 8.230 nan 0.000 0.433 106 L N -1.576 119.691 121.223 0.073 0.000 2.046 106 L HA -0.221 4.122 4.340 0.004 0.000 0.208 106 L C 2.430 179.143 176.870 -0.261 0.000 1.077 106 L CA 0.816 55.733 54.840 0.128 0.000 0.747 106 L CB -0.680 41.544 42.059 0.276 0.000 0.896 106 L HN 0.061 nan 8.230 nan 0.000 0.432 107 V N -0.577 119.164 119.914 -0.288 0.000 2.490 107 V HA -0.273 3.849 4.120 0.004 0.000 0.250 107 V C 2.515 178.411 176.094 -0.330 0.000 1.061 107 V CA 2.245 64.337 62.300 -0.346 0.000 1.064 107 V CB -0.691 30.928 31.823 -0.340 0.000 0.670 107 V HN 0.494 nan 8.190 nan 0.000 0.461 108 T N 0.201 114.598 114.554 -0.261 0.000 2.812 108 T HA -0.025 4.327 4.350 0.004 0.000 0.264 108 T C 1.822 176.332 174.700 -0.317 0.000 1.042 108 T CA 1.235 63.196 62.100 -0.232 0.000 1.140 108 T CB -0.186 68.586 68.868 -0.161 0.000 0.870 108 T HN 0.316 nan 8.240 nan 0.000 0.445 109 L N 0.649 121.680 121.223 -0.319 0.000 2.217 109 L HA 0.045 4.387 4.340 0.004 0.000 0.211 109 L C 2.931 179.534 176.870 -0.446 0.000 1.107 109 L CA 0.866 55.527 54.840 -0.299 0.000 0.783 109 L CB -0.601 41.441 42.059 -0.028 0.000 0.919 109 L HN 0.237 nan 8.230 nan 0.000 0.442 110 A N -0.950 121.388 122.820 -0.802 0.000 1.930 110 A HA -0.155 4.167 4.320 0.004 0.000 0.215 110 A C 2.321 179.620 177.584 -0.475 0.000 1.176 110 A CA 1.151 52.633 52.037 -0.925 0.000 0.632 110 A CB -0.933 17.337 19.000 -1.216 0.000 0.819 110 A HN 0.481 nan 8.150 nan 0.000 0.445 111 C N -1.041 117.978 119.300 -0.468 0.000 2.419 111 C HA -0.033 4.429 4.460 0.004 0.000 0.283 111 C C 2.272 176.875 174.990 -0.646 0.000 1.373 111 C CA 0.977 59.696 59.018 -0.498 0.000 1.781 111 C CB -1.378 26.031 27.740 -0.553 0.000 1.886 111 C HN 0.640 nan 8.230 nan 0.000 0.520 112 H N -2.771 116.026 119.070 -0.455 0.000 2.788 112 H HA 0.130 4.688 4.556 0.004 0.000 0.262 112 H C 0.121 175.030 175.328 -0.699 0.000 0.968 112 H CA 0.648 56.339 56.048 -0.594 0.000 1.218 112 H CB 0.162 29.422 29.762 -0.837 0.000 1.443 112 H HN 0.575 nan 8.280 nan 0.000 0.478 113 H N 1.129 120.155 119.070 -0.073 0.000 2.439 113 H HA 0.131 4.690 4.556 0.004 0.000 0.230 113 H C -1.708 173.629 175.328 0.016 0.000 1.420 113 H CA -1.518 54.525 56.048 -0.010 0.000 1.305 113 H CB 1.196 30.976 29.762 0.030 0.000 1.667 113 H HN 0.178 nan 8.280 nan 0.000 0.515 114 P HA -0.198 nan 4.420 nan 0.000 0.215 114 P C 1.571 178.964 177.300 0.156 0.000 1.153 114 P CA 1.338 64.490 63.100 0.087 0.000 0.853 114 P CB 0.360 32.070 31.700 0.016 0.000 0.788 115 A N -0.143 122.752 122.820 0.124 0.000 2.067 115 A HA -0.160 4.162 4.320 0.004 0.000 0.219 115 A C 2.011 179.668 177.584 0.121 0.000 1.158 115 A CA 1.573 53.675 52.037 0.109 0.000 0.661 115 A CB -0.945 18.105 19.000 0.084 0.000 0.801 115 A HN 0.125 nan 8.150 nan 0.000 0.452 116 E N -1.796 118.501 120.200 0.162 0.000 2.400 116 E HA 0.148 4.500 4.350 0.004 0.000 0.195 116 E C 0.167 176.878 176.600 0.184 0.000 1.012 116 E CA -0.032 56.453 56.400 0.141 0.000 0.875 116 E CB -0.019 29.748 29.700 0.112 0.000 0.859 116 E HN 0.523 nan 8.360 nan 0.000 0.498 117 F N 2.453 122.440 119.950 0.062 0.000 2.660 117 F HA 0.146 4.675 4.527 0.004 0.000 0.342 117 F C 0.228 176.075 175.800 0.078 0.000 1.195 117 F CA -0.553 57.484 58.000 0.062 0.000 1.300 117 F CB -0.607 38.415 39.000 0.035 0.000 1.616 117 F HN -0.210 nan 8.300 nan 0.000 0.592 118 T N 0.445 114.974 114.554 -0.042 0.000 2.813 118 T HA 0.195 4.548 4.350 0.004 0.000 0.297 118 T C -1.585 173.020 174.700 -0.159 0.000 1.036 118 T CA -1.468 60.597 62.100 -0.058 0.000 1.044 118 T CB 1.059 69.913 68.868 -0.023 0.000 0.993 118 T HN 0.113 nan 8.240 nan 0.000 0.535 119 P HA -0.031 nan 4.420 nan 0.000 0.218 119 P C 1.488 178.696 177.300 -0.152 0.000 1.148 119 P CA 1.318 64.339 63.100 -0.132 0.000 0.822 119 P CB -0.249 31.398 31.700 -0.088 0.000 0.784 120 A N -1.001 121.754 122.820 -0.108 0.000 1.970 120 A HA -0.069 4.253 4.320 0.004 0.000 0.216 120 A C 2.231 179.761 177.584 -0.089 0.000 1.170 120 A CA 1.278 53.262 52.037 -0.089 0.000 0.645 120 A CB -1.366 17.598 19.000 -0.060 0.000 0.816 120 A HN 0.039 nan 8.150 nan 0.000 0.447 121 V N -0.809 119.044 119.914 -0.101 0.000 2.488 121 V HA -0.211 3.911 4.120 0.004 0.000 0.246 121 V C 2.314 178.338 176.094 -0.118 0.000 1.046 121 V CA 1.923 64.171 62.300 -0.088 0.000 1.053 121 V CB -1.022 30.773 31.823 -0.046 0.000 0.679 121 V HN 0.850 nan 8.190 nan 0.000 0.458 122 H N 0.598 119.384 119.070 -0.473 0.000 2.321 122 H HA -0.254 4.304 4.556 0.004 0.000 0.295 122 H C 2.226 177.432 175.328 -0.203 0.000 1.102 122 H CA 1.740 57.437 56.048 -0.586 0.000 1.266 122 H CB 0.098 29.341 29.762 -0.866 0.000 1.363 122 H HN 0.422 nan 8.280 nan 0.000 0.492 123 A N -0.106 122.678 122.820 -0.059 0.000 1.898 123 A HA -0.152 4.170 4.320 0.004 0.000 0.216 123 A C 2.605 180.172 177.584 -0.028 0.000 1.181 123 A CA 1.664 53.658 52.037 -0.073 0.000 0.620 123 A CB -0.739 18.192 19.000 -0.113 0.000 0.819 123 A HN 0.491 nan 8.150 nan 0.000 0.442 124 S N -0.132 115.541 115.700 -0.045 0.000 2.368 124 S HA -0.084 4.388 4.470 0.004 0.000 0.225 124 S C 1.824 176.382 174.600 -0.070 0.000 1.030 124 S CA 1.429 59.597 58.200 -0.053 0.000 0.999 124 S CB -0.449 62.709 63.200 -0.071 0.000 0.844 124 S HN 0.504 nan 8.310 nan 0.000 0.459 125 L N 1.311 122.476 121.223 -0.098 0.000 2.083 125 L HA -0.139 4.203 4.340 0.004 0.000 0.209 125 L C 2.483 179.183 176.870 -0.283 0.000 1.083 125 L CA 1.240 55.910 54.840 -0.282 0.000 0.752 125 L CB -0.541 41.417 42.059 -0.167 0.000 0.899 125 L HN 0.297 nan 8.230 nan 0.000 0.433 126 D N 0.622 121.034 120.400 0.020 0.000 2.097 126 D HA -0.184 4.458 4.640 0.004 0.000 0.195 126 D C 2.065 178.414 176.300 0.082 0.000 0.989 126 D CA 1.311 55.398 54.000 0.145 0.000 0.827 126 D CB 0.194 41.111 40.800 0.195 0.000 0.966 126 D HN 0.277 nan 8.370 nan 0.000 0.456 127 K N -0.387 120.034 120.400 0.035 0.000 2.063 127 K HA -0.161 4.161 4.320 0.004 0.000 0.208 127 K C 2.201 178.819 176.600 0.029 0.000 1.048 127 K CA 0.974 57.274 56.287 0.022 0.000 0.928 127 K CB -0.371 32.134 32.500 0.009 0.000 0.713 127 K HN 0.147 nan 8.250 nan 0.000 0.442 128 F N 1.437 121.294 119.950 -0.156 0.000 2.031 128 F HA -0.216 4.314 4.527 0.004 0.000 0.295 128 F C 1.843 177.615 175.800 -0.047 0.000 1.133 128 F CA 1.437 59.329 58.000 -0.181 0.000 1.188 128 F CB -0.406 38.389 39.000 -0.342 0.000 0.974 128 F HN -0.140 nan 8.300 nan 0.000 0.473 129 F N 0.268 120.170 119.950 -0.079 0.000 2.192 129 F HA -0.185 4.344 4.527 0.004 0.000 0.301 129 F C 3.020 178.723 175.800 -0.162 0.000 1.079 129 F CA 1.361 59.265 58.000 -0.160 0.000 1.303 129 F CB -1.871 37.173 39.000 0.074 0.000 1.024 129 F HN 0.162 nan 8.300 nan 0.000 0.494 130 S N -0.437 115.303 115.700 0.066 0.000 2.414 130 S HA 0.041 4.514 4.470 0.004 0.000 0.227 130 S C 2.271 176.807 174.600 -0.107 0.000 1.022 130 S CA 0.753 58.945 58.200 -0.013 0.000 0.958 130 S CB -0.392 62.814 63.200 0.009 0.000 0.797 130 S HN 0.250 nan 8.310 nan 0.000 0.493 131 A N 1.103 123.843 122.820 -0.133 0.000 1.877 131 A HA 0.022 4.344 4.320 0.004 0.000 0.216 131 A C 2.287 179.735 177.584 -0.227 0.000 1.186 131 A CA 1.742 53.681 52.037 -0.163 0.000 0.620 131 A CB -1.135 17.788 19.000 -0.127 0.000 0.822 131 A HN 0.423 nan 8.150 nan 0.000 0.443 132 V N 1.111 120.831 119.914 -0.323 0.000 2.233 132 V HA -0.301 3.821 4.120 0.004 0.000 0.247 132 V C 3.068 179.001 176.094 -0.269 0.000 1.050 132 V CA 2.639 64.753 62.300 -0.309 0.000 1.010 132 V CB -1.199 30.393 31.823 -0.385 0.000 0.637 132 V HN 0.837 nan 8.190 nan 0.000 0.444 133 S N -0.694 114.856 115.700 -0.251 0.000 2.387 133 S HA -0.289 4.184 4.470 0.004 0.000 0.230 133 S C 1.925 176.180 174.600 -0.576 0.000 1.035 133 S CA 2.218 60.168 58.200 -0.417 0.000 1.014 133 S CB -1.000 62.051 63.200 -0.248 0.000 0.836 133 S HN 0.581 nan 8.310 nan 0.000 0.466 134 T N 2.335 116.662 114.554 -0.379 0.000 2.720 134 T HA -0.089 4.264 4.350 0.004 0.000 0.268 134 T C 2.026 176.518 174.700 -0.347 0.000 1.037 134 T CA 1.797 63.690 62.100 -0.345 0.000 1.144 134 T CB -0.761 67.972 68.868 -0.224 0.000 0.864 134 T HN 0.622 nan 8.240 nan 0.000 0.444 135 V N 0.279 120.021 119.914 -0.286 0.000 2.548 135 V HA 0.038 4.161 4.120 0.004 0.000 0.249 135 V C 2.159 178.089 176.094 -0.274 0.000 1.055 135 V CA 1.400 63.560 62.300 -0.233 0.000 1.065 135 V CB -0.967 30.761 31.823 -0.159 0.000 0.681 135 V HN 0.470 nan 8.190 nan 0.000 0.462 136 L N 1.563 122.564 121.223 -0.369 0.000 2.291 136 L HA -0.015 4.327 4.340 0.004 0.000 0.214 136 L C 2.554 179.098 176.870 -0.544 0.000 1.120 136 L CA 1.707 56.318 54.840 -0.383 0.000 0.799 136 L CB -0.784 41.036 42.059 -0.398 0.000 0.925 136 L HN 0.668 nan 8.230 nan 0.000 0.446 137 T N -4.301 109.746 114.554 -0.846 0.000 3.069 137 T HA 0.087 4.439 4.350 0.004 0.000 0.252 137 T C 0.869 175.022 174.700 -0.911 0.000 1.053 137 T CA -0.056 61.286 62.100 -1.264 0.000 0.964 137 T CB -0.091 67.962 68.868 -1.358 0.000 1.005 137 T HN 0.231 nan 8.240 nan 0.000 0.532 138 S N 0.811 116.240 115.700 -0.451 0.000 2.592 138 S HA 0.603 5.075 4.470 0.004 0.000 0.271 138 S C 0.330 174.878 174.600 -0.086 0.000 1.326 138 S CA -0.509 57.558 58.200 -0.222 0.000 1.024 138 S CB 1.281 64.389 63.200 -0.153 0.000 0.921 138 S HN 0.298 nan 8.310 nan 0.000 0.527 139 K N -0.807 119.608 120.400 0.024 0.000 3.596 139 K HA -0.109 4.213 4.320 0.004 0.000 0.250 139 K C -0.466 176.240 176.600 0.177 0.000 1.034 139 K CA 1.207 57.531 56.287 0.062 0.000 1.051 139 K CB -1.981 30.392 32.500 -0.212 0.000 1.288 139 K HN 0.639 nan 8.250 nan 0.000 0.574 140 Y N 1.016 121.252 120.300 -0.105 0.000 2.433 140 Y HA 0.399 4.951 4.550 0.003 0.000 0.411 140 Y C 1.678 177.568 175.900 -0.016 0.000 1.383 140 Y CA -0.675 57.394 58.100 -0.052 0.000 1.896 140 Y CB -0.026 38.393 38.460 -0.068 0.000 1.750 140 Y HN -0.102 nan 8.280 nan 0.000 0.627 141 R N 0.000 120.612 120.500 0.187 0.000 2.786 141 R HA 0.000 4.342 4.340 0.004 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.346 30.300 0.077 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535