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 1si4_1_A 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 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 3.358 124.589 121.223 0.014 0.000 2.371 2 L HA 0.663 5.006 4.340 0.005 0.000 0.272 2 L C 0.877 177.752 176.870 0.008 0.000 1.124 2 L CA -0.015 54.838 54.840 0.023 0.000 0.816 2 L CB 1.562 43.649 42.059 0.047 0.000 1.129 2 L HN 0.891 nan 8.230 nan 0.000 0.448 3 S N 1.530 117.232 115.700 0.004 0.000 2.672 3 S HA 0.431 4.904 4.470 0.005 0.000 0.276 3 S C -2.042 172.554 174.600 -0.007 0.000 1.207 3 S CA -1.334 56.864 58.200 -0.004 0.000 1.002 3 S CB 1.680 64.876 63.200 -0.007 0.000 0.998 3 S HN 0.360 nan 8.310 nan 0.000 0.542 4 P HA -0.058 nan 4.420 nan 0.000 0.215 4 P C 1.564 178.854 177.300 -0.017 0.000 1.153 4 P CA 2.015 65.107 63.100 -0.013 0.000 0.853 4 P CB -0.243 31.450 31.700 -0.012 0.000 0.788 5 A N -0.344 122.467 122.820 -0.015 0.000 1.972 5 A HA -0.219 4.104 4.320 0.005 0.000 0.219 5 A C 2.025 179.596 177.584 -0.021 0.000 1.169 5 A CA 1.912 53.939 52.037 -0.017 0.000 0.635 5 A CB -1.308 17.683 19.000 -0.015 0.000 0.810 5 A HN 0.109 nan 8.150 nan 0.000 0.446 6 D N -0.114 120.276 120.400 -0.018 0.000 2.117 6 D HA -0.102 4.540 4.640 0.005 0.000 0.198 6 D C 1.836 178.112 176.300 -0.039 0.000 0.982 6 D CA 1.264 55.254 54.000 -0.017 0.000 0.828 6 D CB -0.219 40.582 40.800 0.002 0.000 0.967 6 D HN 0.502 nan 8.370 nan 0.000 0.464 7 K N 0.070 120.446 120.400 -0.041 0.000 2.211 7 K HA -0.034 4.288 4.320 0.005 0.000 0.203 7 K C 2.033 178.586 176.600 -0.078 0.000 1.050 7 K CA 0.817 57.062 56.287 -0.070 0.000 0.945 7 K CB 0.008 32.480 32.500 -0.046 0.000 0.732 7 K HN 0.005 nan 8.250 nan 0.000 0.451 8 T N 1.256 115.780 114.554 -0.050 0.000 2.896 8 T HA -0.012 4.341 4.350 0.005 0.000 0.263 8 T C 1.503 176.181 174.700 -0.036 0.000 1.050 8 T CA 0.813 62.890 62.100 -0.039 0.000 1.140 8 T CB -0.055 68.798 68.868 -0.025 0.000 0.877 8 T HN 0.192 nan 8.240 nan 0.000 0.457 9 N N 1.076 119.754 118.700 -0.037 0.000 2.270 9 N HA -0.020 4.723 4.740 0.005 0.000 0.181 9 N C 1.943 177.433 175.510 -0.034 0.000 1.016 9 N CA 0.628 53.662 53.050 -0.026 0.000 0.870 9 N CB -0.419 38.053 38.487 -0.026 0.000 0.979 9 N HN 0.217 nan 8.380 nan 0.000 0.431 10 V N 1.999 121.858 119.914 -0.092 0.000 2.237 10 V HA -0.215 3.908 4.120 0.005 0.000 0.245 10 V C 2.231 178.252 176.094 -0.121 0.000 1.046 10 V CA 1.571 63.759 62.300 -0.187 0.000 1.007 10 V CB -0.455 31.105 31.823 -0.439 0.000 0.638 10 V HN 0.254 nan 8.190 nan 0.000 0.445 11 K N 0.469 120.800 120.400 -0.115 0.000 2.032 11 K HA -0.189 4.134 4.320 0.005 0.000 0.209 11 K C 2.332 178.956 176.600 0.039 0.000 1.048 11 K CA 1.668 57.933 56.287 -0.036 0.000 0.927 11 K CB -0.550 31.922 32.500 -0.048 0.000 0.712 11 K HN 0.467 nan 8.250 nan 0.000 0.441 12 A N 1.623 124.456 122.820 0.022 0.000 1.883 12 A HA -0.162 4.161 4.320 0.005 0.000 0.217 12 A C 2.420 180.050 177.584 0.077 0.000 1.186 12 A CA 2.002 54.062 52.037 0.039 0.000 0.624 12 A CB -0.869 18.144 19.000 0.022 0.000 0.822 12 A HN 0.357 nan 8.150 nan 0.000 0.444 13 A N -1.553 121.323 122.820 0.094 0.000 1.851 13 A HA -0.233 4.089 4.320 0.005 0.000 0.216 13 A C 2.191 179.923 177.584 0.247 0.000 1.195 13 A CA 1.419 53.549 52.037 0.154 0.000 0.622 13 A CB -1.124 17.971 19.000 0.158 0.000 0.831 13 A HN 0.823 nan 8.150 nan 0.000 0.444 14 W N 0.590 121.894 121.300 0.007 0.000 2.421 14 W HA -0.130 4.532 4.660 0.002 0.000 0.270 14 W C 2.114 178.656 176.519 0.038 0.000 1.233 14 W CA 0.853 58.218 57.345 0.032 0.000 1.226 14 W CB -0.135 29.316 29.460 -0.015 0.000 1.121 14 W HN 0.458 nan 8.180 nan 0.000 0.579 15 G N 0.746 109.638 108.800 0.154 0.000 2.459 15 G HA2 -0.293 3.670 3.960 0.005 0.000 0.217 15 G HA3 -0.293 3.670 3.960 0.005 0.000 0.217 15 G C 1.587 176.493 174.900 0.009 0.000 1.183 15 G CA 0.836 45.970 45.100 0.057 0.000 0.776 15 G HN -0.025 nan 8.290 nan 0.000 0.552 16 K N 0.326 120.746 120.400 0.034 0.000 2.097 16 K HA 0.029 4.352 4.320 0.005 0.000 0.205 16 K C 2.706 179.317 176.600 0.018 0.000 1.050 16 K CA 0.498 56.804 56.287 0.033 0.000 0.938 16 K CB -0.780 31.752 32.500 0.054 0.000 0.718 16 K HN 0.246 nan 8.250 nan 0.000 0.442 17 V N 0.404 120.297 119.914 -0.035 0.000 2.324 17 V HA -0.261 3.862 4.120 0.005 0.000 0.250 17 V C 1.885 177.861 176.094 -0.198 0.000 1.060 17 V CA 1.818 64.043 62.300 -0.125 0.000 1.042 17 V CB -1.233 30.287 31.823 -0.506 0.000 0.650 17 V HN 0.608 nan 8.190 nan 0.000 0.450 18 G N 0.167 108.827 108.800 -0.233 0.000 2.684 18 G HA2 -0.379 3.584 3.960 0.005 0.000 0.332 18 G HA3 -0.379 3.584 3.960 0.005 0.000 0.332 18 G C 1.029 175.757 174.900 -0.288 0.000 1.306 18 G CA 0.882 45.862 45.100 -0.200 0.000 1.002 18 G HN 1.307 nan 8.290 nan 0.000 0.545 19 A N -0.641 121.991 122.820 -0.313 0.000 2.252 19 A HA 0.280 4.603 4.320 0.005 0.000 0.207 19 A C 1.544 178.789 177.584 -0.565 0.000 1.194 19 A CA 1.600 53.401 52.037 -0.393 0.000 0.809 19 A CB -0.421 18.352 19.000 -0.378 0.000 0.814 19 A HN 0.679 nan 8.150 nan 0.000 0.482 20 H N -1.465 117.313 119.070 -0.488 0.000 2.586 20 H HA 0.299 4.859 4.556 0.006 0.000 0.273 20 H C 2.160 176.858 175.328 -1.051 0.000 0.997 20 H CA 0.628 56.189 56.048 -0.813 0.000 1.177 20 H CB 0.150 29.279 29.762 -1.056 0.000 1.471 20 H HN 0.548 nan 8.280 nan 0.000 0.538 21 A N 1.159 123.614 122.820 -0.608 0.000 1.858 21 A HA -0.105 4.217 4.320 0.005 0.000 0.216 21 A C 2.732 180.175 177.584 -0.235 0.000 1.190 21 A CA 1.602 53.339 52.037 -0.500 0.000 0.617 21 A CB -1.205 17.489 19.000 -0.510 0.000 0.827 21 A HN 0.424 nan 8.150 nan 0.000 0.443 22 G N -0.395 108.289 108.800 -0.193 0.000 2.574 22 G HA2 -0.381 3.582 3.960 0.005 0.000 0.220 22 G HA3 -0.381 3.582 3.960 0.005 0.000 0.220 22 G C 1.526 176.377 174.900 -0.082 0.000 1.173 22 G CA 1.374 46.416 45.100 -0.096 0.000 0.772 22 G HN 0.690 nan 8.290 nan 0.000 0.585 23 E N -0.745 119.350 120.200 -0.175 0.000 2.106 23 E HA -0.142 4.210 4.350 0.005 0.000 0.192 23 E C 2.183 178.794 176.600 0.019 0.000 0.984 23 E CA 0.739 57.072 56.400 -0.112 0.000 0.806 23 E CB -0.177 29.405 29.700 -0.197 0.000 0.750 23 E HN 0.528 nan 8.360 nan 0.000 0.458 24 Y N -0.072 120.159 120.300 -0.115 0.000 2.421 24 Y HA 0.040 4.593 4.550 0.006 0.000 0.292 24 Y C 2.381 178.281 175.900 -0.000 0.000 1.136 24 Y CA 0.957 58.998 58.100 -0.097 0.000 1.255 24 Y CB -0.963 37.414 38.460 -0.137 0.000 0.991 24 Y HN 0.147 nan 8.280 nan 0.000 0.552 25 G N -0.829 108.069 108.800 0.164 0.000 2.430 25 G HA2 -0.039 3.924 3.960 0.005 0.000 0.216 25 G HA3 -0.039 3.924 3.960 0.005 0.000 0.216 25 G C 1.892 176.842 174.900 0.085 0.000 1.146 25 G CA 0.746 45.927 45.100 0.134 0.000 0.793 25 G HN 0.417 nan 8.290 nan 0.000 0.537 26 A N 0.698 123.565 122.820 0.078 0.000 1.898 26 A HA 0.095 4.418 4.320 0.005 0.000 0.214 26 A C 2.074 179.695 177.584 0.062 0.000 1.183 26 A CA 1.815 53.896 52.037 0.073 0.000 0.622 26 A CB -0.367 18.674 19.000 0.068 0.000 0.824 26 A HN 0.423 nan 8.150 nan 0.000 0.444 27 E N 0.085 120.332 120.200 0.079 0.000 2.051 27 E HA -0.145 4.208 4.350 0.005 0.000 0.192 27 E C 2.153 178.768 176.600 0.024 0.000 0.991 27 E CA 1.088 57.532 56.400 0.073 0.000 0.799 27 E CB -0.271 29.505 29.700 0.127 0.000 0.748 27 E HN 0.517 nan 8.360 nan 0.000 0.449 28 A N 1.111 123.943 122.820 0.019 0.000 1.892 28 A HA -0.220 4.103 4.320 0.005 0.000 0.218 28 A C 2.221 179.736 177.584 -0.114 0.000 1.188 28 A CA 1.576 53.596 52.037 -0.030 0.000 0.631 28 A CB -0.863 18.140 19.000 0.005 0.000 0.822 28 A HN 0.329 nan 8.150 nan 0.000 0.447 29 L N -0.921 120.209 121.223 -0.156 0.000 1.994 29 L HA -0.241 4.102 4.340 0.005 0.000 0.208 29 L C 2.735 179.361 176.870 -0.406 0.000 1.071 29 L CA 2.003 56.592 54.840 -0.419 0.000 0.745 29 L CB -0.570 41.308 42.059 -0.302 0.000 0.892 29 L HN 0.674 nan 8.230 nan 0.000 0.431 30 E N 0.404 120.563 120.200 -0.068 0.000 2.070 30 E HA -0.286 4.067 4.350 0.005 0.000 0.197 30 E C 2.329 178.945 176.600 0.027 0.000 1.004 30 E CA 1.531 57.982 56.400 0.085 0.000 0.805 30 E CB 0.017 29.776 29.700 0.097 0.000 0.744 30 E HN 0.366 nan 8.360 nan 0.000 0.451 31 R N -0.132 120.346 120.500 -0.036 0.000 2.075 31 R HA -0.086 4.257 4.340 0.005 0.000 0.232 31 R C 2.592 178.839 176.300 -0.089 0.000 1.126 31 R CA 1.621 57.686 56.100 -0.058 0.000 0.963 31 R CB -0.351 29.907 30.300 -0.071 0.000 0.858 31 R HN 0.364 nan 8.270 nan 0.000 0.435 32 M N 0.069 119.597 119.600 -0.120 0.000 2.117 32 M HA -0.158 4.325 4.480 0.005 0.000 0.262 32 M C 1.183 177.491 176.300 0.012 0.000 1.065 32 M CA 1.760 57.032 55.300 -0.047 0.000 1.114 32 M CB 0.030 32.511 32.600 -0.197 0.000 1.361 32 M HN 0.029 nan 8.290 nan 0.000 0.408 33 F N -0.023 119.951 119.950 0.041 0.000 2.259 33 F HA -0.107 4.422 4.527 0.004 0.000 0.298 33 F C 1.994 177.805 175.800 0.019 0.000 1.088 33 F CA 0.805 58.827 58.000 0.037 0.000 1.358 33 F CB -0.979 38.016 39.000 -0.009 0.000 1.040 33 F HN 0.151 nan 8.300 nan 0.000 0.505 34 L N -0.669 120.644 121.223 0.150 0.000 2.049 34 L HA -0.104 4.238 4.340 0.005 0.000 0.203 34 L C 2.382 179.222 176.870 -0.051 0.000 1.074 34 L CA 1.669 56.538 54.840 0.048 0.000 0.749 34 L CB -0.874 41.194 42.059 0.015 0.000 0.907 34 L HN -0.072 nan 8.230 nan 0.000 0.439 35 S N -1.067 114.506 115.700 -0.210 0.000 2.436 35 S HA 0.058 4.530 4.470 0.005 0.000 0.228 35 S C 0.108 174.377 174.600 -0.552 0.000 1.014 35 S CA 0.514 58.422 58.200 -0.487 0.000 0.950 35 S CB -0.162 62.538 63.200 -0.833 0.000 0.784 35 S HN 0.235 nan 8.310 nan 0.000 0.504 36 F N 0.593 120.594 119.950 0.084 0.000 2.531 36 F HA 0.413 4.942 4.527 0.004 0.000 0.333 36 F C -2.257 173.623 175.800 0.133 0.000 1.292 36 F CA -2.998 55.056 58.000 0.091 0.000 1.184 36 F CB 0.630 39.676 39.000 0.078 0.000 1.426 36 F HN -0.086 nan 8.300 nan 0.000 0.559 37 P HA -0.244 nan 4.420 nan 0.000 0.218 37 P C 1.847 179.273 177.300 0.211 0.000 1.154 37 P CA 2.453 65.671 63.100 0.197 0.000 0.872 37 P CB -0.022 31.753 31.700 0.125 0.000 0.790 38 T N -4.157 110.522 114.554 0.209 0.000 2.946 38 T HA -0.169 4.183 4.350 0.005 0.000 0.271 38 T C 1.626 176.481 174.700 0.259 0.000 1.104 38 T CA 1.808 64.018 62.100 0.183 0.000 1.114 38 T CB -1.758 67.199 68.868 0.148 0.000 0.867 38 T HN 0.261 nan 8.240 nan 0.000 0.513 39 T N -0.033 114.730 114.554 0.348 0.000 3.007 39 T HA 0.044 4.397 4.350 0.005 0.000 0.270 39 T C 1.765 176.837 174.700 0.620 0.000 1.107 39 T CA 0.610 62.991 62.100 0.468 0.000 1.118 39 T CB -0.441 68.669 68.868 0.404 0.000 0.889 39 T HN 0.456 nan 8.240 nan 0.000 0.506 40 K N 1.332 121.993 120.400 0.436 0.000 2.283 40 K HA -0.040 4.283 4.320 0.005 0.000 0.202 40 K C 2.518 179.204 176.600 0.144 0.000 1.048 40 K CA 1.486 57.895 56.287 0.205 0.000 0.948 40 K CB -0.395 32.089 32.500 -0.027 0.000 0.742 40 K HN 0.670 nan 8.250 nan 0.000 0.458 41 T N -2.031 112.584 114.554 0.102 0.000 3.098 41 T HA -0.125 4.227 4.350 0.005 0.000 0.266 41 T C 1.385 175.953 174.700 -0.221 0.000 1.145 41 T CA 0.794 62.844 62.100 -0.083 0.000 1.092 41 T CB -0.243 68.533 68.868 -0.154 0.000 0.908 41 T HN 0.177 nan 8.240 nan 0.000 0.526 42 Y N 0.032 120.271 120.300 -0.101 0.000 2.500 42 Y HA 0.417 4.970 4.550 0.004 0.000 0.270 42 Y C 0.319 175.747 175.900 -0.786 0.000 1.134 42 Y CA -0.687 57.173 58.100 -0.400 0.000 1.293 42 Y CB 0.394 38.596 38.460 -0.431 0.000 1.063 42 Y HN 0.256 nan 8.280 nan 0.000 0.534 43 F N -0.713 119.163 119.950 -0.124 0.000 2.542 43 F HA 0.362 4.890 4.527 0.003 0.000 0.323 43 F C -2.028 173.659 175.800 -0.187 0.000 1.411 43 F CA -2.436 55.364 58.000 -0.333 0.000 1.124 43 F CB 0.528 39.093 39.000 -0.725 0.000 1.331 43 F HN -0.101 nan 8.300 nan 0.000 0.560 44 P HA -0.177 nan 4.420 nan 0.000 0.215 44 P C 1.353 178.549 177.300 -0.173 0.000 1.157 44 P CA 1.724 64.681 63.100 -0.238 0.000 0.868 44 P CB 0.101 31.502 31.700 -0.498 0.000 0.788 45 H N -2.838 116.335 119.070 0.173 0.000 2.547 45 H HA 0.157 4.716 4.556 0.005 0.000 0.266 45 H C 0.774 176.211 175.328 0.182 0.000 0.988 45 H CA -0.031 56.105 56.048 0.146 0.000 1.147 45 H CB -0.651 29.176 29.762 0.108 0.000 1.365 45 H HN 0.147 nan 8.280 nan 0.000 0.589 46 F N 1.692 121.693 119.950 0.085 0.000 2.435 46 F HA 0.068 4.598 4.527 0.004 0.000 0.316 46 F C 1.012 176.805 175.800 -0.011 0.000 1.220 46 F CA -0.394 57.633 58.000 0.044 0.000 1.241 46 F CB 0.553 39.565 39.000 0.020 0.000 1.234 46 F HN -0.046 nan 8.300 nan 0.000 0.569 47 D N 1.955 122.425 120.400 0.116 0.000 2.473 47 D HA 0.228 4.871 4.640 0.005 0.000 0.226 47 D C -0.541 175.793 176.300 0.058 0.000 1.089 47 D CA -0.140 53.891 54.000 0.052 0.000 0.883 47 D CB 0.060 40.866 40.800 0.011 0.000 1.029 47 D HN 0.418 nan 8.370 nan 0.000 0.517 48 L N 2.871 124.091 121.223 -0.005 0.000 3.001 48 L HA 0.203 4.546 4.340 0.005 0.000 0.234 48 L C 0.733 177.600 176.870 -0.006 0.000 1.321 48 L CA -0.501 54.290 54.840 -0.082 0.000 1.138 48 L CB -0.360 41.477 42.059 -0.370 0.000 1.503 48 L HN 0.272 nan 8.230 nan 0.000 0.487 49 S N -1.825 113.897 115.700 0.037 0.000 2.586 49 S HA 0.116 4.589 4.470 0.005 0.000 0.274 49 S C 0.308 174.976 174.600 0.114 0.000 1.281 49 S CA -0.687 57.556 58.200 0.071 0.000 1.035 49 S CB 0.743 63.979 63.200 0.061 0.000 0.962 49 S HN 0.449 nan 8.310 nan 0.000 0.512 50 H N 1.621 120.711 119.070 0.033 0.000 3.254 50 H HA 0.043 4.602 4.556 0.005 0.000 0.253 50 H C 1.365 176.715 175.328 0.037 0.000 0.853 50 H CA 1.571 57.642 56.048 0.038 0.000 1.404 50 H CB -0.885 28.894 29.762 0.028 0.000 1.483 50 H HN 1.345 nan 8.280 nan 0.000 0.522 51 G N 3.626 112.339 108.800 -0.145 0.000 2.141 51 G HA2 -0.338 3.624 3.960 0.005 0.000 0.242 51 G HA3 -0.338 3.624 3.960 0.005 0.000 0.242 51 G C 0.402 175.267 174.900 -0.058 0.000 0.982 51 G CA 0.605 45.598 45.100 -0.178 0.000 0.662 51 G HN 1.069 nan 8.290 nan 0.000 0.527 52 S N -0.065 115.635 115.700 0.001 0.000 2.554 52 S HA 0.467 4.940 4.470 0.005 0.000 0.290 52 S C 1.891 176.503 174.600 0.022 0.000 1.309 52 S CA 0.760 58.971 58.200 0.019 0.000 1.047 52 S CB 1.250 64.477 63.200 0.045 0.000 0.828 52 S HN 1.819 nan 8.310 nan 0.000 0.509 53 A N 2.962 125.788 122.820 0.011 0.000 1.968 53 A HA -0.049 4.274 4.320 0.005 0.000 0.217 53 A C 2.267 179.870 177.584 0.031 0.000 1.169 53 A CA 1.494 53.538 52.037 0.012 0.000 0.638 53 A CB -0.881 18.117 19.000 -0.002 0.000 0.812 53 A HN 0.979 nan 8.150 nan 0.000 0.446 54 Q N -0.333 119.482 119.800 0.026 0.000 2.119 54 Q HA -0.109 4.234 4.340 0.005 0.000 0.201 54 Q C 1.903 178.003 176.000 0.167 0.000 0.972 54 Q CA 1.720 57.541 55.803 0.030 0.000 0.847 54 Q CB -0.136 28.554 28.738 -0.079 0.000 0.903 54 Q HN 0.441 nan 8.270 nan 0.000 0.433 55 V N 0.944 120.962 119.914 0.173 0.000 2.427 55 V HA -0.242 3.881 4.120 0.005 0.000 0.248 55 V C 2.637 178.839 176.094 0.181 0.000 1.051 55 V CA 2.251 64.683 62.300 0.219 0.000 1.048 55 V CB -1.019 30.915 31.823 0.184 0.000 0.666 55 V HN 0.463 nan 8.190 nan 0.000 0.456 56 K N 0.607 121.076 120.400 0.115 0.000 2.057 56 K HA -0.044 4.279 4.320 0.005 0.000 0.206 56 K C 2.279 178.931 176.600 0.088 0.000 1.050 56 K CA 1.597 57.932 56.287 0.080 0.000 0.935 56 K CB -1.553 30.970 32.500 0.039 0.000 0.715 56 K HN 0.574 nan 8.250 nan 0.000 0.439 57 G N -0.373 108.488 108.800 0.101 0.000 2.402 57 G HA2 -0.245 3.717 3.960 0.005 0.000 0.216 57 G HA3 -0.245 3.717 3.960 0.005 0.000 0.216 57 G C 1.704 176.690 174.900 0.143 0.000 1.162 57 G CA 1.310 46.468 45.100 0.096 0.000 0.777 57 G HN 0.797 nan 8.290 nan 0.000 0.539 58 H N 0.576 119.732 119.070 0.142 0.000 2.389 58 H HA 0.041 4.600 4.556 0.005 0.000 0.299 58 H C 2.664 178.077 175.328 0.142 0.000 1.081 58 H CA 1.806 57.972 56.048 0.198 0.000 1.345 58 H CB -0.422 29.542 29.762 0.336 0.000 1.393 58 H HN 0.232 nan 8.280 nan 0.000 0.520 59 G N 0.328 109.225 108.800 0.163 0.000 2.442 59 G HA2 -0.341 3.622 3.960 0.005 0.000 0.219 59 G HA3 -0.341 3.622 3.960 0.005 0.000 0.219 59 G C 1.732 176.653 174.900 0.034 0.000 1.141 59 G CA 1.058 46.208 45.100 0.084 0.000 0.763 59 G HN 0.352 nan 8.290 nan 0.000 0.554 60 K N 0.945 121.364 120.400 0.031 0.000 2.097 60 K HA -0.014 4.309 4.320 0.005 0.000 0.206 60 K C 2.333 178.940 176.600 0.012 0.000 1.049 60 K CA 1.419 57.716 56.287 0.016 0.000 0.933 60 K CB -0.304 32.203 32.500 0.012 0.000 0.717 60 K HN 0.287 nan 8.250 nan 0.000 0.442 61 K N -0.333 120.049 120.400 -0.030 0.000 2.025 61 K HA -0.054 4.269 4.320 0.005 0.000 0.207 61 K C 1.943 178.523 176.600 -0.034 0.000 1.049 61 K CA 1.441 57.701 56.287 -0.046 0.000 0.933 61 K CB -0.153 32.281 32.500 -0.112 0.000 0.714 61 K HN -0.040 nan 8.250 nan 0.000 0.438 62 V N 1.448 121.308 119.914 -0.091 0.000 2.407 62 V HA -0.258 3.864 4.120 0.005 0.000 0.248 62 V C 2.325 178.479 176.094 0.099 0.000 1.055 62 V CA 1.934 64.230 62.300 -0.007 0.000 1.049 62 V CB -0.688 31.128 31.823 -0.013 0.000 0.662 62 V HN 0.348 nan 8.190 nan 0.000 0.455 63 A N 0.193 123.089 122.820 0.128 0.000 1.865 63 A HA -0.264 4.059 4.320 0.005 0.000 0.217 63 A C 2.031 179.786 177.584 0.285 0.000 1.191 63 A CA 2.082 54.267 52.037 0.248 0.000 0.623 63 A CB -0.638 18.447 19.000 0.141 0.000 0.826 63 A HN 0.561 nan 8.150 nan 0.000 0.444 64 D N 0.049 120.550 120.400 0.168 0.000 2.178 64 D HA -0.021 4.622 4.640 0.005 0.000 0.202 64 D C 2.169 178.569 176.300 0.167 0.000 0.974 64 D CA 1.266 55.363 54.000 0.162 0.000 0.841 64 D CB -0.332 40.526 40.800 0.096 0.000 0.953 64 D HN 0.457 nan 8.370 nan 0.000 0.478 65 A N 1.075 123.975 122.820 0.134 0.000 1.902 65 A HA -0.120 4.203 4.320 0.005 0.000 0.217 65 A C 2.392 180.043 177.584 0.112 0.000 1.181 65 A CA 0.841 52.942 52.037 0.107 0.000 0.623 65 A CB -0.719 18.328 19.000 0.079 0.000 0.818 65 A HN 0.166 nan 8.150 nan 0.000 0.443 66 L N -0.924 120.374 121.223 0.125 0.000 2.056 66 L HA -0.143 4.200 4.340 0.005 0.000 0.207 66 L C 2.811 179.697 176.870 0.028 0.000 1.078 66 L CA 1.669 56.524 54.840 0.026 0.000 0.749 66 L CB -0.965 41.017 42.059 -0.129 0.000 0.901 66 L HN 0.340 nan 8.230 nan 0.000 0.433 67 T N -0.534 114.201 114.554 0.302 0.000 2.665 67 T HA -0.271 4.081 4.350 0.005 0.000 0.268 67 T C 1.732 176.556 174.700 0.206 0.000 1.035 67 T CA 1.970 64.308 62.100 0.395 0.000 1.151 67 T CB -0.470 68.661 68.868 0.439 0.000 0.862 67 T HN 0.410 nan 8.240 nan 0.000 0.438 68 N N 0.838 119.657 118.700 0.199 0.000 2.120 68 N HA -0.144 4.599 4.740 0.005 0.000 0.188 68 N C 2.139 177.801 175.510 0.255 0.000 1.024 68 N CA 1.234 54.418 53.050 0.224 0.000 0.852 68 N CB -0.185 38.401 38.487 0.166 0.000 1.003 68 N HN 0.395 nan 8.380 nan 0.000 0.424 69 A N 0.822 123.755 122.820 0.188 0.000 1.902 69 A HA -0.082 4.241 4.320 0.005 0.000 0.217 69 A C 2.419 180.151 177.584 0.246 0.000 1.181 69 A CA 1.365 53.535 52.037 0.223 0.000 0.623 69 A CB -0.736 18.386 19.000 0.203 0.000 0.818 69 A HN 0.219 nan 8.150 nan 0.000 0.443 70 V N -0.222 119.752 119.914 0.099 0.000 2.358 70 V HA -0.217 3.906 4.120 0.005 0.000 0.246 70 V C 2.996 179.047 176.094 -0.071 0.000 1.047 70 V CA 1.820 64.037 62.300 -0.138 0.000 1.035 70 V CB -1.243 30.396 31.823 -0.307 0.000 0.658 70 V HN 0.601 nan 8.190 nan 0.000 0.452 71 A N -1.222 121.577 122.820 -0.035 0.000 2.019 71 A HA -0.171 4.152 4.320 0.005 0.000 0.219 71 A C 1.631 178.990 177.584 -0.375 0.000 1.164 71 A CA 1.282 53.203 52.037 -0.193 0.000 0.644 71 A CB -0.496 18.370 19.000 -0.223 0.000 0.805 71 A HN 0.727 nan 8.150 nan 0.000 0.449 72 H N -1.308 117.782 119.070 0.032 0.000 2.481 72 H HA 0.204 4.763 4.556 0.005 0.000 0.273 72 H C 1.105 176.459 175.328 0.043 0.000 1.145 72 H CA 0.060 56.128 56.048 0.034 0.000 0.964 72 H CB 0.253 30.039 29.762 0.040 0.000 1.722 72 H HN 0.225 nan 8.280 nan 0.000 0.573 73 V N 0.609 120.574 119.914 0.085 0.000 3.140 73 V HA -0.175 3.948 4.120 0.005 0.000 0.269 73 V C 1.170 177.307 176.094 0.071 0.000 1.149 73 V CA 1.799 64.157 62.300 0.096 0.000 1.162 73 V CB -0.039 31.791 31.823 0.012 0.000 0.756 73 V HN 0.442 nan 8.190 nan 0.000 0.523 74 D N -0.602 119.831 120.400 0.055 0.000 2.355 74 D HA 0.056 4.699 4.640 0.005 0.000 0.206 74 D C 0.545 176.869 176.300 0.039 0.000 1.010 74 D CA 0.584 54.606 54.000 0.037 0.000 0.875 74 D CB 0.427 41.240 40.800 0.023 0.000 0.966 74 D HN 0.500 nan 8.370 nan 0.000 0.512 75 D N 0.167 120.607 120.400 0.066 0.000 2.849 75 D HA 0.156 4.799 4.640 0.005 0.000 0.314 75 D C 1.033 177.365 176.300 0.053 0.000 1.210 75 D CA -0.122 53.907 54.000 0.049 0.000 0.756 75 D CB 0.064 40.902 40.800 0.063 0.000 1.222 75 D HN -0.148 nan 8.370 nan 0.000 0.521 76 M N 0.044 119.666 119.600 0.037 0.000 2.319 76 M HA 0.051 4.534 4.480 0.005 0.000 0.265 76 M C -0.932 175.362 176.300 -0.009 0.000 1.068 76 M CA 1.004 56.323 55.300 0.031 0.000 1.118 76 M CB -0.682 31.933 32.600 0.025 0.000 1.395 76 M HN 0.106 nan 8.290 nan 0.000 0.435 77 P HA -0.142 nan 4.420 nan 0.000 0.216 77 P C 1.129 178.478 177.300 0.081 0.000 1.153 77 P CA 1.174 64.193 63.100 -0.136 0.000 0.848 77 P CB -0.163 31.337 31.700 -0.333 0.000 0.787 78 N N -0.379 118.350 118.700 0.049 0.000 2.142 78 N HA -0.103 4.639 4.740 0.005 0.000 0.186 78 N C 1.550 177.075 175.510 0.024 0.000 1.023 78 N CA 1.556 54.644 53.050 0.063 0.000 0.852 78 N CB -0.465 38.041 38.487 0.031 0.000 0.998 78 N HN -0.047 nan 8.380 nan 0.000 0.424 79 A N 0.351 123.163 122.820 -0.014 0.000 2.014 79 A HA 0.088 4.410 4.320 0.005 0.000 0.218 79 A C 1.972 179.543 177.584 -0.022 0.000 1.163 79 A CA 0.615 52.599 52.037 -0.088 0.000 0.652 79 A CB -0.178 18.732 19.000 -0.150 0.000 0.808 79 A HN 0.324 nan 8.150 nan 0.000 0.449 80 L N 0.148 121.394 121.223 0.039 0.000 2.728 80 L HA 0.054 4.397 4.340 0.005 0.000 0.238 80 L C 2.284 179.220 176.870 0.110 0.000 1.143 80 L CA 0.625 55.504 54.840 0.066 0.000 0.937 80 L CB 0.081 42.173 42.059 0.055 0.000 1.225 80 L HN 0.477 nan 8.230 nan 0.000 0.507 81 S N 0.920 116.693 115.700 0.122 0.000 2.402 81 S HA -0.274 4.199 4.470 0.005 0.000 0.233 81 S C 2.125 176.710 174.600 -0.026 0.000 1.030 81 S CA 1.297 59.538 58.200 0.069 0.000 1.003 81 S CB -0.163 63.056 63.200 0.032 0.000 0.813 81 S HN 0.408 nan 8.310 nan 0.000 0.477 82 A N 1.864 124.686 122.820 0.002 0.000 1.873 82 A HA 0.221 4.544 4.320 0.005 0.000 0.215 82 A C 2.340 179.949 177.584 0.041 0.000 1.186 82 A CA 1.377 53.412 52.037 -0.003 0.000 0.616 82 A CB -0.777 18.231 19.000 0.013 0.000 0.823 82 A HN 0.573 nan 8.150 nan 0.000 0.442 83 L N -0.454 120.829 121.223 0.100 0.000 2.376 83 L HA -0.062 4.280 4.340 0.005 0.000 0.219 83 L C 2.742 179.769 176.870 0.262 0.000 1.133 83 L CA 1.018 55.986 54.840 0.213 0.000 0.816 83 L CB -0.272 41.906 42.059 0.199 0.000 0.933 83 L HN 0.508 nan 8.230 nan 0.000 0.449 84 S N 0.206 115.989 115.700 0.137 0.000 2.357 84 S HA -0.221 4.252 4.470 0.005 0.000 0.221 84 S C 1.771 176.427 174.600 0.094 0.000 1.031 84 S CA 1.599 59.874 58.200 0.125 0.000 0.982 84 S CB -0.113 63.133 63.200 0.077 0.000 0.853 84 S HN 0.486 nan 8.310 nan 0.000 0.458 85 D N 0.603 120.966 120.400 -0.062 0.000 2.123 85 D HA -0.112 4.531 4.640 0.005 0.000 0.196 85 D C 1.862 178.182 176.300 0.033 0.000 0.992 85 D CA 1.161 55.047 54.000 -0.190 0.000 0.833 85 D CB -0.442 40.214 40.800 -0.241 0.000 0.954 85 D HN 0.385 nan 8.370 nan 0.000 0.455 86 L N 0.174 121.446 121.223 0.082 0.000 1.950 86 L HA -0.086 4.257 4.340 0.005 0.000 0.210 86 L C 2.131 179.038 176.870 0.060 0.000 1.079 86 L CA 2.047 56.917 54.840 0.050 0.000 0.754 86 L CB -1.326 40.729 42.059 -0.006 0.000 0.889 86 L HN 0.106 nan 8.230 nan 0.000 0.433 87 H N -0.591 118.562 119.070 0.138 0.000 2.421 87 H HA 0.069 4.627 4.556 0.004 0.000 0.298 87 H C 1.908 177.318 175.328 0.136 0.000 1.087 87 H CA 1.398 57.547 56.048 0.167 0.000 1.330 87 H CB -0.368 29.575 29.762 0.300 0.000 1.388 87 H HN 0.514 nan 8.280 nan 0.000 0.526 88 A N -0.340 122.629 122.820 0.249 0.000 1.942 88 A HA 0.004 4.327 4.320 0.005 0.000 0.209 88 A C 1.544 179.193 177.584 0.109 0.000 1.214 88 A CA 0.648 52.780 52.037 0.157 0.000 0.686 88 A CB -0.096 18.992 19.000 0.147 0.000 0.871 88 A HN 0.345 nan 8.150 nan 0.000 0.460 89 H N -0.200 118.883 119.070 0.021 0.000 2.384 89 H HA 0.175 4.735 4.556 0.006 0.000 0.300 89 H C 1.901 177.236 175.328 0.011 0.000 1.057 89 H CA 1.685 57.734 56.048 0.002 0.000 1.370 89 H CB 0.148 29.898 29.762 -0.020 0.000 1.417 89 H HN 0.403 nan 8.280 nan 0.000 0.527 90 K N -0.174 120.314 120.400 0.147 0.000 2.141 90 K HA 0.150 4.473 4.320 0.005 0.000 0.202 90 K C 1.756 178.391 176.600 0.059 0.000 1.045 90 K CA 0.517 56.852 56.287 0.079 0.000 0.971 90 K CB 0.313 32.844 32.500 0.052 0.000 0.795 90 K HN 0.081 nan 8.250 nan 0.000 0.459 91 L N 0.561 121.824 121.223 0.066 0.000 2.270 91 L HA 0.111 4.454 4.340 0.005 0.000 0.210 91 L C 0.142 177.105 176.870 0.154 0.000 1.104 91 L CA 0.136 55.030 54.840 0.091 0.000 0.804 91 L CB -0.288 41.807 42.059 0.060 0.000 0.937 91 L HN 0.135 nan 8.230 nan 0.000 0.450 92 R N 0.073 120.653 120.500 0.132 0.000 3.264 92 R HA -0.133 4.210 4.340 0.005 0.000 0.251 92 R C -0.517 175.904 176.300 0.201 0.000 0.971 92 R CA -0.107 56.065 56.100 0.120 0.000 0.658 92 R CB -2.386 27.955 30.300 0.067 0.000 1.095 92 R HN 0.101 nan 8.270 nan 0.000 0.443 93 V N 1.654 121.706 119.914 0.230 0.000 2.479 93 V HA -0.025 4.098 4.120 0.005 0.000 0.281 93 V C 1.194 177.395 176.094 0.179 0.000 1.031 93 V CA 0.008 62.434 62.300 0.210 0.000 1.038 93 V CB 1.023 32.938 31.823 0.153 0.000 0.981 93 V HN 0.210 nan 8.190 nan 0.000 0.478 94 D N 7.443 127.969 120.400 0.210 0.000 2.450 94 D HA 0.040 4.683 4.640 0.005 0.000 0.247 94 D C -1.503 174.872 176.300 0.125 0.000 1.162 94 D CA -1.338 52.748 54.000 0.142 0.000 0.879 94 D CB 1.855 42.753 40.800 0.162 0.000 1.163 94 D HN 0.260 nan 8.370 nan 0.000 0.472 95 P HA -0.170 nan 4.420 nan 0.000 0.220 95 P C 1.490 178.839 177.300 0.081 0.000 1.144 95 P CA 0.381 63.496 63.100 0.024 0.000 0.800 95 P CB 0.278 31.944 31.700 -0.056 0.000 0.772 96 V N -0.200 119.745 119.914 0.052 0.000 2.407 96 V HA -0.284 3.838 4.120 0.005 0.000 0.248 96 V C 1.632 177.724 176.094 -0.003 0.000 1.055 96 V CA 2.206 64.510 62.300 0.008 0.000 1.049 96 V CB -1.147 30.668 31.823 -0.014 0.000 0.662 96 V HN 0.123 nan 8.190 nan 0.000 0.455 97 N N -0.544 118.179 118.700 0.038 0.000 2.223 97 N HA -0.128 4.615 4.740 0.005 0.000 0.185 97 N C 1.609 177.091 175.510 -0.046 0.000 1.016 97 N CA 1.638 54.668 53.050 -0.033 0.000 0.863 97 N CB -0.288 38.141 38.487 -0.097 0.000 0.983 97 N HN 0.514 nan 8.380 nan 0.000 0.429 98 F N 1.463 121.353 119.950 -0.100 0.000 2.186 98 F HA -0.020 4.509 4.527 0.004 0.000 0.299 98 F C 2.034 177.794 175.800 -0.066 0.000 1.090 98 F CA 1.001 58.949 58.000 -0.087 0.000 1.307 98 F CB -0.110 38.831 39.000 -0.099 0.000 1.019 98 F HN -0.068 nan 8.300 nan 0.000 0.489 99 K N 0.144 120.604 120.400 0.100 0.000 2.097 99 K HA -0.135 4.188 4.320 0.005 0.000 0.206 99 K C 2.016 178.628 176.600 0.020 0.000 1.049 99 K CA 1.248 57.561 56.287 0.043 0.000 0.933 99 K CB -0.446 32.049 32.500 -0.008 0.000 0.717 99 K HN 0.290 nan 8.250 nan 0.000 0.442 100 L N 0.567 121.741 121.223 -0.082 0.000 2.046 100 L HA -0.192 4.151 4.340 0.005 0.000 0.208 100 L C 2.427 179.349 176.870 0.088 0.000 1.077 100 L CA 0.598 55.364 54.840 -0.124 0.000 0.747 100 L CB -0.444 41.391 42.059 -0.375 0.000 0.896 100 L HN 0.159 nan 8.230 nan 0.000 0.432 101 L N -0.606 120.610 121.223 -0.012 0.000 2.044 101 L HA -0.114 4.229 4.340 0.005 0.000 0.205 101 L C 2.607 179.488 176.870 0.020 0.000 1.075 101 L CA 1.714 56.530 54.840 -0.040 0.000 0.747 101 L CB -0.562 41.385 42.059 -0.187 0.000 0.903 101 L HN 0.071 nan 8.230 nan 0.000 0.435 102 S N -1.186 114.541 115.700 0.045 0.000 2.383 102 S HA -0.288 4.184 4.470 0.005 0.000 0.229 102 S C 1.928 176.603 174.600 0.125 0.000 1.030 102 S CA 1.538 59.784 58.200 0.078 0.000 1.002 102 S CB -0.705 62.547 63.200 0.087 0.000 0.829 102 S HN 0.762 nan 8.310 nan 0.000 0.467 103 H N 0.767 119.881 119.070 0.074 0.000 2.293 103 H HA -0.045 4.514 4.556 0.005 0.000 0.300 103 H C 2.092 177.469 175.328 0.083 0.000 1.082 103 H CA 1.790 57.899 56.048 0.102 0.000 1.308 103 H CB -0.836 29.005 29.762 0.132 0.000 1.375 103 H HN 0.359 nan 8.280 nan 0.000 0.495 104 C N 0.242 119.533 119.300 -0.016 0.000 2.419 104 C HA -0.051 4.411 4.460 0.005 0.000 0.283 104 C C 2.753 177.678 174.990 -0.108 0.000 1.373 104 C CA 0.859 59.813 59.018 -0.105 0.000 1.781 104 C CB -1.263 26.486 27.740 0.014 0.000 1.886 104 C HN 0.631 nan 8.230 nan 0.000 0.520 105 L N -0.054 121.147 121.223 -0.036 0.000 2.270 105 L HA 0.103 4.446 4.340 0.005 0.000 0.210 105 L C 2.140 178.995 176.870 -0.024 0.000 1.104 105 L CA 1.575 56.426 54.840 0.018 0.000 0.804 105 L CB -0.580 41.543 42.059 0.106 0.000 0.937 105 L HN 0.270 nan 8.230 nan 0.000 0.450 106 L N -1.932 119.256 121.223 -0.058 0.000 2.044 106 L HA -0.140 4.202 4.340 0.005 0.000 0.205 106 L C 2.410 179.039 176.870 -0.402 0.000 1.075 106 L CA 0.921 55.702 54.840 -0.098 0.000 0.747 106 L CB -0.605 41.471 42.059 0.028 0.000 0.903 106 L HN 0.056 nan 8.230 nan 0.000 0.435 107 V N -0.391 119.287 119.914 -0.394 0.000 2.287 107 V HA -0.324 3.799 4.120 0.005 0.000 0.248 107 V C 2.580 178.452 176.094 -0.370 0.000 1.053 107 V CA 2.462 64.515 62.300 -0.412 0.000 1.027 107 V CB -0.884 30.705 31.823 -0.390 0.000 0.646 107 V HN 0.477 nan 8.190 nan 0.000 0.447 108 T N 0.393 114.787 114.554 -0.267 0.000 2.652 108 T HA -0.180 4.173 4.350 0.005 0.000 0.267 108 T C 1.887 176.409 174.700 -0.298 0.000 1.039 108 T CA 1.793 63.775 62.100 -0.197 0.000 1.153 108 T CB -0.352 68.461 68.868 -0.090 0.000 0.863 108 T HN 0.292 nan 8.240 nan 0.000 0.428 109 L N 0.636 121.641 121.223 -0.364 0.000 2.046 109 L HA -0.115 4.228 4.340 0.005 0.000 0.208 109 L C 3.043 179.586 176.870 -0.544 0.000 1.077 109 L CA 1.290 55.880 54.840 -0.416 0.000 0.747 109 L CB -0.684 41.282 42.059 -0.154 0.000 0.896 109 L HN 0.254 nan 8.230 nan 0.000 0.432 110 A N -0.092 122.160 122.820 -0.948 0.000 1.972 110 A HA -0.169 4.154 4.320 0.005 0.000 0.219 110 A C 2.488 179.772 177.584 -0.499 0.000 1.169 110 A CA 1.731 53.129 52.037 -1.065 0.000 0.635 110 A CB -0.598 17.642 19.000 -1.266 0.000 0.810 110 A HN 0.427 nan 8.150 nan 0.000 0.446 111 A N -1.567 120.984 122.820 -0.448 0.000 1.929 111 A HA -0.113 4.210 4.320 0.005 0.000 0.216 111 A C 2.069 179.389 177.584 -0.440 0.000 1.176 111 A CA 1.433 53.228 52.037 -0.402 0.000 0.628 111 A CB -0.672 18.067 19.000 -0.434 0.000 0.816 111 A HN 0.669 nan 8.150 nan 0.000 0.444 112 H N -1.212 117.660 119.070 -0.330 0.000 2.399 112 H HA 0.231 4.790 4.556 0.006 0.000 0.300 112 H C 0.129 175.344 175.328 -0.188 0.000 1.048 112 H CA 0.798 56.680 56.048 -0.276 0.000 1.370 112 H CB 0.156 29.629 29.762 -0.483 0.000 1.428 112 H HN 0.312 nan 8.280 nan 0.000 0.534 113 L N 2.075 123.251 121.223 -0.077 0.000 2.825 113 L HA 0.207 4.550 4.340 0.005 0.000 0.236 113 L C -1.800 175.081 176.870 0.017 0.000 1.301 113 L CA -1.453 53.381 54.840 -0.010 0.000 0.977 113 L CB 1.445 43.522 42.059 0.031 0.000 1.300 113 L HN -0.049 nan 8.230 nan 0.000 0.486 114 P HA -0.268 nan 4.420 nan 0.000 0.215 114 P C 1.615 178.960 177.300 0.076 0.000 1.163 114 P CA 1.726 64.836 63.100 0.017 0.000 0.894 114 P CB 0.366 32.057 31.700 -0.015 0.000 0.791 115 A N -0.746 122.107 122.820 0.055 0.000 1.969 115 A HA -0.183 4.140 4.320 0.005 0.000 0.218 115 A C 1.990 179.618 177.584 0.074 0.000 1.169 115 A CA 1.658 53.730 52.037 0.057 0.000 0.635 115 A CB -1.034 17.987 19.000 0.036 0.000 0.810 115 A HN 0.131 nan 8.150 nan 0.000 0.445 116 E N -1.146 119.109 120.200 0.092 0.000 2.230 116 E HA 0.041 4.394 4.350 0.005 0.000 0.192 116 E C 0.588 177.268 176.600 0.133 0.000 0.987 116 E CA 0.182 56.641 56.400 0.097 0.000 0.841 116 E CB -0.288 29.472 29.700 0.100 0.000 0.783 116 E HN 0.542 nan 8.360 nan 0.000 0.481 117 F N 2.932 122.889 119.950 0.011 0.000 2.727 117 F HA 0.043 4.572 4.527 0.004 0.000 0.349 117 F C 0.484 176.307 175.800 0.038 0.000 1.172 117 F CA -0.301 57.707 58.000 0.012 0.000 1.355 117 F CB -0.906 38.074 39.000 -0.033 0.000 1.546 117 F HN -0.162 nan 8.300 nan 0.000 0.596 118 T N -0.390 114.139 114.554 -0.043 0.000 2.701 118 T HA 0.110 4.463 4.350 0.005 0.000 0.303 118 T C -1.426 173.200 174.700 -0.123 0.000 1.030 118 T CA -1.195 60.880 62.100 -0.042 0.000 1.010 118 T CB 0.714 69.568 68.868 -0.024 0.000 1.007 118 T HN 0.072 nan 8.240 nan 0.000 0.532 119 P HA 0.009 nan 4.420 nan 0.000 0.217 119 P C 1.677 178.918 177.300 -0.098 0.000 1.150 119 P CA 1.479 64.543 63.100 -0.060 0.000 0.832 119 P CB -0.339 31.341 31.700 -0.033 0.000 0.787 120 A N -0.666 122.107 122.820 -0.078 0.000 1.873 120 A HA -0.145 4.178 4.320 0.005 0.000 0.215 120 A C 2.315 179.850 177.584 -0.082 0.000 1.186 120 A CA 1.727 53.722 52.037 -0.069 0.000 0.616 120 A CB -1.663 17.310 19.000 -0.046 0.000 0.823 120 A HN 0.017 nan 8.150 nan 0.000 0.442 121 V N -0.390 119.457 119.914 -0.111 0.000 2.427 121 V HA -0.286 3.836 4.120 0.005 0.000 0.248 121 V C 2.378 178.360 176.094 -0.188 0.000 1.051 121 V CA 2.272 64.499 62.300 -0.123 0.000 1.048 121 V CB -1.065 30.686 31.823 -0.120 0.000 0.666 121 V HN 0.849 nan 8.190 nan 0.000 0.456 122 H N 0.244 118.999 119.070 -0.525 0.000 2.267 122 H HA -0.203 4.356 4.556 0.005 0.000 0.297 122 H C 2.302 177.504 175.328 -0.209 0.000 1.080 122 H CA 1.635 57.312 56.048 -0.619 0.000 1.278 122 H CB -0.001 29.365 29.762 -0.659 0.000 1.365 122 H HN 0.394 nan 8.280 nan 0.000 0.489 123 A N 0.410 123.189 122.820 -0.068 0.000 1.859 123 A HA -0.263 4.060 4.320 0.005 0.000 0.218 123 A C 2.631 180.225 177.584 0.016 0.000 1.209 123 A CA 2.345 54.339 52.037 -0.073 0.000 0.639 123 A CB -1.254 17.689 19.000 -0.094 0.000 0.835 123 A HN 0.555 nan 8.150 nan 0.000 0.450 124 S N -0.218 115.486 115.700 0.006 0.000 2.365 124 S HA -0.173 4.300 4.470 0.005 0.000 0.225 124 S C 1.842 176.499 174.600 0.096 0.000 1.039 124 S CA 1.682 59.901 58.200 0.033 0.000 1.033 124 S CB -0.577 62.623 63.200 0.000 0.000 0.887 124 S HN 0.470 nan 8.310 nan 0.000 0.447 125 L N 0.912 122.199 121.223 0.107 0.000 2.079 125 L HA -0.189 4.154 4.340 0.005 0.000 0.210 125 L C 2.351 179.360 176.870 0.232 0.000 1.081 125 L CA 1.529 56.486 54.840 0.195 0.000 0.752 125 L CB -0.558 41.624 42.059 0.205 0.000 0.896 125 L HN 0.325 nan 8.230 nan 0.000 0.433 126 D N 0.023 120.544 120.400 0.201 0.000 2.097 126 D HA -0.192 4.451 4.640 0.005 0.000 0.197 126 D C 2.180 178.548 176.300 0.113 0.000 0.984 126 D CA 1.282 55.387 54.000 0.176 0.000 0.826 126 D CB 0.185 41.094 40.800 0.182 0.000 0.973 126 D HN 0.105 nan 8.370 nan 0.000 0.460 127 K N -0.773 119.687 120.400 0.101 0.000 2.097 127 K HA -0.119 4.204 4.320 0.005 0.000 0.206 127 K C 1.993 178.647 176.600 0.090 0.000 1.049 127 K CA 0.852 57.181 56.287 0.071 0.000 0.933 127 K CB -0.309 32.226 32.500 0.059 0.000 0.717 127 K HN 0.200 nan 8.250 nan 0.000 0.442 128 F N 2.085 122.025 119.950 -0.017 0.000 2.069 128 F HA -0.185 4.344 4.527 0.003 0.000 0.298 128 F C 1.724 177.499 175.800 -0.043 0.000 1.113 128 F CA 1.421 59.396 58.000 -0.042 0.000 1.214 128 F CB -0.473 38.489 39.000 -0.064 0.000 0.978 128 F HN -0.126 nan 8.300 nan 0.000 0.474 129 L N 0.126 121.202 121.223 -0.244 0.000 2.046 129 L HA -0.197 4.145 4.340 0.005 0.000 0.208 129 L C 2.834 179.580 176.870 -0.207 0.000 1.077 129 L CA 1.243 55.886 54.840 -0.329 0.000 0.747 129 L CB -1.393 40.622 42.059 -0.074 0.000 0.896 129 L HN 0.280 nan 8.230 nan 0.000 0.432 130 A N -0.639 122.124 122.820 -0.095 0.000 1.940 130 A HA -0.215 4.108 4.320 0.005 0.000 0.219 130 A C 2.515 180.026 177.584 -0.121 0.000 1.176 130 A CA 2.254 54.249 52.037 -0.071 0.000 0.631 130 A CB -0.591 18.393 19.000 -0.027 0.000 0.814 130 A HN 0.383 nan 8.150 nan 0.000 0.446 131 S N -0.778 114.835 115.700 -0.144 0.000 2.387 131 S HA -0.074 4.399 4.470 0.005 0.000 0.226 131 S C 1.848 176.321 174.600 -0.213 0.000 1.026 131 S CA 1.199 59.311 58.200 -0.148 0.000 0.972 131 S CB -0.270 62.875 63.200 -0.092 0.000 0.814 131 S HN 0.346 nan 8.310 nan 0.000 0.477 132 V N 1.473 121.189 119.914 -0.332 0.000 2.427 132 V HA -0.118 4.005 4.120 0.005 0.000 0.248 132 V C 2.338 178.300 176.094 -0.220 0.000 1.051 132 V CA 1.665 63.770 62.300 -0.325 0.000 1.048 132 V CB -0.758 30.757 31.823 -0.513 0.000 0.666 132 V HN 0.410 nan 8.190 nan 0.000 0.456 133 S N -0.420 115.162 115.700 -0.197 0.000 2.382 133 S HA -0.187 4.286 4.470 0.005 0.000 0.228 133 S C 2.088 176.427 174.600 -0.435 0.000 1.027 133 S CA 1.875 59.898 58.200 -0.296 0.000 0.991 133 S CB -0.330 62.800 63.200 -0.116 0.000 0.823 133 S HN 0.666 nan 8.310 nan 0.000 0.469 134 T N 1.906 116.302 114.554 -0.263 0.000 2.821 134 T HA -0.024 4.329 4.350 0.005 0.000 0.267 134 T C 1.920 176.507 174.700 -0.189 0.000 1.046 134 T CA 1.040 63.011 62.100 -0.215 0.000 1.139 134 T CB -0.267 68.510 68.868 -0.153 0.000 0.871 134 T HN 0.196 nan 8.240 nan 0.000 0.454 135 V N 1.123 120.932 119.914 -0.175 0.000 2.358 135 V HA -0.062 4.061 4.120 0.005 0.000 0.246 135 V C 2.357 178.456 176.094 0.008 0.000 1.047 135 V CA 1.230 63.472 62.300 -0.096 0.000 1.035 135 V CB -0.547 31.215 31.823 -0.101 0.000 0.658 135 V HN 0.314 nan 8.190 nan 0.000 0.452 136 L N 0.790 121.933 121.223 -0.133 0.000 2.201 136 L HA -0.086 4.257 4.340 0.005 0.000 0.212 136 L C 2.412 179.169 176.870 -0.188 0.000 1.105 136 L CA 2.242 57.002 54.840 -0.132 0.000 0.775 136 L CB -0.806 41.129 42.059 -0.206 0.000 0.913 136 L HN 0.612 nan 8.230 nan 0.000 0.440 137 T N -5.399 108.938 114.554 -0.362 0.000 3.122 137 T HA 0.210 4.563 4.350 0.005 0.000 0.250 137 T C 0.758 175.402 174.700 -0.094 0.000 1.067 137 T CA -0.185 61.742 62.100 -0.288 0.000 0.966 137 T CB -0.015 68.575 68.868 -0.463 0.000 1.002 137 T HN 0.040 nan 8.240 nan 0.000 0.542 138 S N 1.055 116.762 115.700 0.012 0.000 2.593 138 S HA 0.541 5.014 4.470 0.005 0.000 0.297 138 S C -0.444 174.281 174.600 0.207 0.000 1.112 138 S CA -0.926 57.341 58.200 0.113 0.000 1.043 138 S CB 1.526 64.820 63.200 0.156 0.000 1.054 138 S HN 0.270 nan 8.310 nan 0.000 0.516 139 K N 2.256 122.743 120.400 0.145 0.000 2.449 139 K HA 0.271 4.594 4.320 0.005 0.000 0.257 139 K C -0.885 175.810 176.600 0.157 0.000 0.989 139 K CA -0.270 56.074 56.287 0.094 0.000 0.916 139 K CB 0.839 33.255 32.500 -0.139 0.000 1.136 139 K HN 0.847 nan 8.250 nan 0.000 0.439 140 Y N 0.891 121.254 120.300 0.104 0.000 2.563 140 Y HA 0.208 4.761 4.550 0.005 0.000 0.250 140 Y C 0.506 176.436 175.900 0.050 0.000 1.126 140 Y CA -1.037 57.094 58.100 0.053 0.000 1.231 140 Y CB 0.023 38.497 38.460 0.023 0.000 1.288 140 Y HN 0.274 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.403 120.500 -0.161 0.000 2.786 141 R HA 0.000 4.343 4.340 0.005 0.000 0.208 141 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 141 R CB 0.000 30.204 30.300 -0.161 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535