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 3o7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIALSQFNSL SKDEAAGLLA PCVALPAWGE TLVSLRPFAS RHALLQTARE DATA SEQUENCE AMANWGEDEL NAALSAHPRI GEKPTXXXXX XXXXXXXXXX XDSENERLAQ DATA SEQUENCE ALREGNARYE ARFGRVFLIR AKGRSGEEIL QALTRRLQHT ADEEVAEALA DATA SEQUENCE QLREITMLRL EGAIGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 1.408 121.987 120.570 0.014 0.000 2.750 2 I HA 0.951 5.121 4.170 -0.001 0.000 0.308 2 I C 0.184 176.321 176.117 0.033 0.000 1.016 2 I CA -0.829 60.491 61.300 0.034 0.000 1.098 2 I CB 1.838 39.877 38.000 0.064 0.000 1.279 2 I HN 0.766 nan 8.210 nan 0.000 0.454 3 A N 3.594 126.442 122.820 0.047 0.000 2.425 3 A HA 0.237 4.557 4.320 -0.001 0.000 0.242 3 A C 0.861 178.496 177.584 0.085 0.000 1.077 3 A CA -0.368 51.699 52.037 0.051 0.000 0.781 3 A CB 0.389 19.418 19.000 0.049 0.000 1.020 3 A HN 0.938 nan 8.150 nan 0.000 0.494 4 L N 2.516 123.787 121.223 0.080 0.000 2.079 4 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 4 L C 2.721 179.703 176.870 0.188 0.000 1.081 4 L CA 3.006 57.928 54.840 0.136 0.000 0.752 4 L CB -0.662 41.460 42.059 0.104 0.000 0.896 4 L HN 0.894 nan 8.230 nan 0.000 0.433 5 S N -1.579 114.194 115.700 0.122 0.000 2.382 5 S HA -0.261 4.209 4.470 -0.001 0.000 0.228 5 S C 1.864 176.519 174.600 0.092 0.000 1.027 5 S CA 1.245 59.503 58.200 0.097 0.000 0.991 5 S CB -0.664 62.574 63.200 0.063 0.000 0.823 5 S HN 0.667 nan 8.310 nan 0.000 0.469 6 Q N 0.039 119.901 119.800 0.103 0.000 2.050 6 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 6 Q C 1.947 178.024 176.000 0.127 0.000 0.980 6 Q CA 1.658 57.518 55.803 0.095 0.000 0.840 6 Q CB -0.401 28.392 28.738 0.092 0.000 0.898 6 Q HN 0.706 nan 8.270 nan 0.000 0.424 7 F N 2.039 122.006 119.950 0.029 0.000 2.126 7 F HA -0.262 4.264 4.527 -0.001 0.000 0.299 7 F C 1.786 177.618 175.800 0.054 0.000 1.096 7 F CA 1.237 59.258 58.000 0.035 0.000 1.255 7 F CB -0.013 39.004 39.000 0.028 0.000 0.997 7 F HN 0.072 nan 8.300 nan 0.000 0.479 8 N N 0.186 118.897 118.700 0.019 0.000 2.223 8 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 8 N C 1.961 177.406 175.510 -0.109 0.000 1.016 8 N CA 1.641 54.648 53.050 -0.072 0.000 0.863 8 N CB -0.576 37.939 38.487 0.048 0.000 0.983 8 N HN 0.449 nan 8.380 nan 0.000 0.429 9 S N -0.338 115.328 115.700 -0.057 0.000 2.524 9 S HA 0.169 4.639 4.470 -0.001 0.000 0.216 9 S C 0.953 175.517 174.600 -0.060 0.000 0.987 9 S CA -0.300 57.872 58.200 -0.047 0.000 0.909 9 S CB -0.102 63.090 63.200 -0.012 0.000 0.781 9 S HN 0.085 nan 8.310 nan 0.000 0.521 10 L N 3.119 124.292 121.223 -0.083 0.000 2.482 10 L HA 0.199 4.538 4.340 -0.001 0.000 0.273 10 L C 1.148 177.962 176.870 -0.094 0.000 1.228 10 L CA -0.341 54.454 54.840 -0.074 0.000 0.827 10 L CB 0.294 42.312 42.059 -0.068 0.000 1.099 10 L HN 0.394 nan 8.230 nan 0.000 0.494 11 S N 1.082 116.746 115.700 -0.060 0.000 2.589 11 S HA 0.081 4.551 4.470 -0.001 0.000 0.265 11 S C 0.879 175.436 174.600 -0.072 0.000 1.342 11 S CA -0.494 57.672 58.200 -0.057 0.000 1.005 11 S CB 0.851 64.032 63.200 -0.031 0.000 0.909 11 S HN 0.600 nan 8.310 nan 0.000 0.555 12 K N 0.581 120.943 120.400 -0.064 0.000 2.074 12 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 12 K C 1.353 177.934 176.600 -0.031 0.000 1.048 12 K CA 1.987 58.238 56.287 -0.060 0.000 0.926 12 K CB -0.285 32.189 32.500 -0.043 0.000 0.713 12 K HN 0.621 nan 8.250 nan 0.000 0.444 13 D N 0.492 120.883 120.400 -0.016 0.000 2.162 13 D HA -0.084 4.555 4.640 -0.001 0.000 0.203 13 D C 1.753 178.062 176.300 0.016 0.000 0.967 13 D CA 0.885 54.888 54.000 0.005 0.000 0.840 13 D CB 0.055 40.859 40.800 0.006 0.000 0.972 13 D HN 0.278 nan 8.370 nan 0.000 0.482 14 E N 0.918 121.121 120.200 0.006 0.000 2.077 14 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 14 E C 2.096 178.723 176.600 0.045 0.000 0.989 14 E CA 0.969 57.382 56.400 0.021 0.000 0.800 14 E CB 0.015 29.721 29.700 0.009 0.000 0.746 14 E HN 0.146 nan 8.360 nan 0.000 0.452 15 A N 1.328 124.154 122.820 0.010 0.000 1.930 15 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 15 A C 2.360 180.036 177.584 0.154 0.000 1.175 15 A CA 1.578 53.645 52.037 0.050 0.000 0.627 15 A CB -0.547 18.315 19.000 -0.231 0.000 0.815 15 A HN 0.293 nan 8.150 nan 0.000 0.443 16 A N -0.430 122.441 122.820 0.085 0.000 1.902 16 A HA 0.132 4.452 4.320 -0.001 0.000 0.217 16 A C 2.387 180.039 177.584 0.113 0.000 1.181 16 A CA 1.852 53.949 52.037 0.101 0.000 0.623 16 A CB -1.326 17.713 19.000 0.066 0.000 0.818 16 A HN 0.714 nan 8.150 nan 0.000 0.443 17 G N -0.454 108.400 108.800 0.090 0.000 2.422 17 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 17 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 17 G C 1.472 176.430 174.900 0.097 0.000 1.146 17 G CA 0.911 46.060 45.100 0.082 0.000 0.769 17 G HN 0.391 nan 8.290 nan 0.000 0.547 18 L N 0.261 121.557 121.223 0.122 0.000 2.093 18 L HA 0.123 4.462 4.340 -0.001 0.000 0.208 18 L C 2.590 179.537 176.870 0.128 0.000 1.085 18 L CA 1.416 56.332 54.840 0.127 0.000 0.755 18 L CB -0.481 41.685 42.059 0.179 0.000 0.904 18 L HN 0.242 nan 8.230 nan 0.000 0.435 19 L N -0.624 120.699 121.223 0.167 0.000 2.341 19 L HA -0.012 4.327 4.340 -0.001 0.000 0.214 19 L C 2.764 179.779 176.870 0.240 0.000 1.115 19 L CA 0.542 55.504 54.840 0.203 0.000 0.820 19 L CB -0.647 41.532 42.059 0.199 0.000 0.944 19 L HN 0.218 nan 8.230 nan 0.000 0.452 20 A N 1.311 124.236 122.820 0.176 0.000 1.917 20 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 20 A C -0.072 177.580 177.584 0.113 0.000 1.182 20 A CA 1.797 53.922 52.037 0.148 0.000 0.633 20 A CB -1.771 17.290 19.000 0.102 0.000 0.819 20 A HN 0.296 nan 8.150 nan 0.000 0.448 21 P HA -0.025 nan 4.420 nan 0.000 0.230 21 P C 1.204 178.531 177.300 0.044 0.000 1.158 21 P CA 0.689 63.819 63.100 0.050 0.000 0.769 21 P CB -0.330 31.392 31.700 0.037 0.000 0.807 22 C N -1.225 118.125 119.300 0.084 0.000 2.429 22 C HA 0.142 4.602 4.460 -0.001 0.000 0.277 22 C C 1.314 176.271 174.990 -0.055 0.000 1.262 22 C CA 0.526 59.566 59.018 0.037 0.000 1.733 22 C CB -0.695 27.124 27.740 0.131 0.000 2.010 22 C HN 0.135 nan 8.230 nan 0.000 0.483 23 V N -1.073 118.821 119.914 -0.034 0.000 3.036 23 V HA 0.600 4.719 4.120 -0.001 0.000 0.288 23 V C -0.885 175.190 176.094 -0.031 0.000 1.407 23 V CA -0.108 62.135 62.300 -0.096 0.000 0.983 23 V CB 1.626 33.286 31.823 -0.270 0.000 1.128 23 V HN 0.164 nan 8.190 nan 0.000 0.439 24 A N 6.902 129.695 122.820 -0.046 0.000 3.074 24 A HA 0.611 4.931 4.320 -0.001 0.000 0.251 24 A C -0.251 177.292 177.584 -0.068 0.000 1.695 24 A CA 0.181 52.206 52.037 -0.020 0.000 1.343 24 A CB -0.957 18.050 19.000 0.011 0.000 1.078 24 A HN 0.785 nan 8.150 nan 0.000 0.644 25 L N 0.336 121.536 121.223 -0.039 0.000 2.492 25 L HA 0.278 4.618 4.340 -0.001 0.000 0.258 25 L C -1.980 174.976 176.870 0.143 0.000 1.028 25 L CA -1.600 53.225 54.840 -0.026 0.000 0.900 25 L CB 2.235 44.173 42.059 -0.201 0.000 1.191 25 L HN 0.177 nan 8.230 nan 0.000 0.459 26 P HA -0.201 nan 4.420 nan 0.000 0.217 26 P C 1.534 178.934 177.300 0.166 0.000 1.148 26 P CA 1.244 64.425 63.100 0.135 0.000 0.828 26 P CB 0.390 32.139 31.700 0.081 0.000 0.783 27 A N -1.612 121.307 122.820 0.166 0.000 1.933 27 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 27 A C 2.171 179.909 177.584 0.257 0.000 1.175 27 A CA 1.366 53.509 52.037 0.177 0.000 0.628 27 A CB -1.836 17.260 19.000 0.159 0.000 0.814 27 A HN 0.278 nan 8.150 nan 0.000 0.444 28 W N 0.657 122.065 121.300 0.181 0.000 2.354 28 W HA -0.056 4.603 4.660 -0.001 0.000 0.315 28 W C 2.219 178.843 176.519 0.174 0.000 1.206 28 W CA 2.145 59.638 57.345 0.247 0.000 1.290 28 W CB -0.635 29.078 29.460 0.423 0.000 1.152 28 W HN 0.235 nan 8.180 nan 0.000 0.489 29 G N -0.117 108.815 108.800 0.220 0.000 2.418 29 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.217 29 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.217 29 G C 1.406 176.288 174.900 -0.028 0.000 1.158 29 G CA 1.166 46.259 45.100 -0.011 0.000 0.771 29 G HN 0.465 nan 8.290 nan 0.000 0.545 30 E N -0.104 120.121 120.200 0.042 0.000 2.110 30 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 30 E C 2.464 179.065 176.600 0.001 0.000 0.988 30 E CA 1.524 57.942 56.400 0.029 0.000 0.804 30 E CB -0.174 29.556 29.700 0.050 0.000 0.745 30 E HN 0.370 nan 8.360 nan 0.000 0.458 31 T N 1.434 115.980 114.554 -0.015 0.000 2.708 31 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 31 T C 1.880 176.555 174.700 -0.042 0.000 1.037 31 T CA 1.191 63.274 62.100 -0.027 0.000 1.146 31 T CB -0.178 68.678 68.868 -0.020 0.000 0.865 31 T HN 0.164 nan 8.240 nan 0.000 0.435 32 L N 0.739 121.884 121.223 -0.130 0.000 2.046 32 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 32 L C 2.675 179.665 176.870 0.199 0.000 1.077 32 L CA 0.952 55.788 54.840 -0.007 0.000 0.747 32 L CB -0.701 41.190 42.059 -0.281 0.000 0.896 32 L HN 0.158 nan 8.230 nan 0.000 0.432 33 V N -0.068 119.899 119.914 0.089 0.000 2.343 33 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 33 V C 2.675 178.755 176.094 -0.024 0.000 1.051 33 V CA 2.024 64.337 62.300 0.021 0.000 1.036 33 V CB -0.589 31.221 31.823 -0.022 0.000 0.654 33 V HN 0.643 nan 8.190 nan 0.000 0.451 34 S N -0.381 115.310 115.700 -0.016 0.000 2.474 34 S HA -0.015 4.454 4.470 -0.001 0.000 0.235 34 S C 1.592 176.148 174.600 -0.074 0.000 0.997 34 S CA 1.103 59.278 58.200 -0.042 0.000 0.949 34 S CB -0.411 62.774 63.200 -0.026 0.000 0.766 34 S HN 0.555 nan 8.310 nan 0.000 0.517 35 L N 0.499 121.680 121.223 -0.070 0.000 2.667 35 L HA 0.324 4.663 4.340 -0.001 0.000 0.232 35 L C 0.966 177.523 176.870 -0.522 0.000 1.138 35 L CA -0.368 54.354 54.840 -0.197 0.000 0.921 35 L CB 0.006 42.010 42.059 -0.092 0.000 1.180 35 L HN 0.089 nan 8.230 nan 0.000 0.487 36 R N 1.454 121.735 120.500 -0.365 0.000 2.694 36 R HA 0.167 4.507 4.340 -0.001 0.000 0.268 36 R C -1.985 174.120 176.300 -0.325 0.000 1.061 36 R CA -1.252 54.601 56.100 -0.412 0.000 1.133 36 R CB -0.213 29.977 30.300 -0.183 0.000 1.020 36 R HN -0.068 nan 8.270 nan 0.000 0.475 37 P HA 0.191 nan 4.420 nan 0.000 0.279 37 P C -1.081 176.022 177.300 -0.328 0.000 1.252 37 P CA -0.217 62.764 63.100 -0.197 0.000 0.811 37 P CB 0.602 32.253 31.700 -0.083 0.000 1.035 38 F N -0.108 119.875 119.950 0.055 0.000 2.443 38 F HA 0.477 5.003 4.527 -0.001 0.000 0.335 38 F C 1.407 177.237 175.800 0.050 0.000 1.104 38 F CA -0.562 57.473 58.000 0.058 0.000 1.013 38 F CB 1.530 40.584 39.000 0.090 0.000 1.136 38 F HN 0.368 nan 8.300 nan 0.000 0.470 39 A N 1.668 124.605 122.820 0.194 0.000 2.132 39 A HA 0.279 4.598 4.320 -0.001 0.000 0.213 39 A C 0.524 178.183 177.584 0.126 0.000 1.154 39 A CA 0.841 52.951 52.037 0.122 0.000 0.753 39 A CB -0.235 18.811 19.000 0.076 0.000 0.826 39 A HN 0.641 nan 8.150 nan 0.000 0.469 40 S N -2.386 113.407 115.700 0.155 0.000 2.570 40 S HA 0.491 4.961 4.470 -0.001 0.000 0.270 40 S C 0.271 174.929 174.600 0.097 0.000 1.149 40 S CA -0.164 58.108 58.200 0.120 0.000 0.837 40 S CB 1.350 64.624 63.200 0.123 0.000 1.124 40 S HN 0.327 nan 8.310 nan 0.000 0.465 41 R N 0.486 121.020 120.500 0.056 0.000 2.091 41 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 41 R C 2.136 178.432 176.300 -0.007 0.000 1.136 41 R CA 2.394 58.489 56.100 -0.008 0.000 0.959 41 R CB -0.996 29.299 30.300 -0.009 0.000 0.856 41 R HN 0.937 nan 8.270 nan 0.000 0.437 42 H N 0.054 119.112 119.070 -0.021 0.000 2.319 42 H HA -0.097 4.458 4.556 -0.001 0.000 0.297 42 H C 1.744 177.067 175.328 -0.008 0.000 1.097 42 H CA 2.460 58.498 56.048 -0.017 0.000 1.285 42 H CB -0.322 29.439 29.762 -0.002 0.000 1.368 42 H HN 0.369 nan 8.280 nan 0.000 0.495 43 A N 0.607 123.371 122.820 -0.093 0.000 1.933 43 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 43 A C 2.462 180.010 177.584 -0.060 0.000 1.175 43 A CA 1.523 53.513 52.037 -0.079 0.000 0.628 43 A CB -0.959 18.118 19.000 0.129 0.000 0.814 43 A HN 0.525 nan 8.150 nan 0.000 0.444 44 L N -0.132 121.006 121.223 -0.142 0.000 2.017 44 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 44 L C 2.226 178.863 176.870 -0.389 0.000 1.073 44 L CA 1.801 56.313 54.840 -0.547 0.000 0.745 44 L CB -0.496 41.114 42.059 -0.749 0.000 0.894 44 L HN 0.393 nan 8.230 nan 0.000 0.432 45 L N -0.876 120.184 121.223 -0.271 0.000 2.083 45 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 45 L C 2.749 179.518 176.870 -0.170 0.000 1.083 45 L CA 0.915 55.641 54.840 -0.190 0.000 0.752 45 L CB -0.793 41.184 42.059 -0.136 0.000 0.899 45 L HN 0.386 nan 8.230 nan 0.000 0.433 46 Q N -0.314 119.345 119.800 -0.235 0.000 2.084 46 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 46 Q C 2.256 178.199 176.000 -0.094 0.000 0.978 46 Q CA 2.107 57.799 55.803 -0.185 0.000 0.844 46 Q CB -0.583 28.001 28.738 -0.257 0.000 0.898 46 Q HN 0.500 nan 8.270 nan 0.000 0.426 47 T N 1.327 115.843 114.554 -0.064 0.000 2.821 47 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 47 T C 1.897 176.572 174.700 -0.042 0.000 1.046 47 T CA 1.259 63.361 62.100 0.003 0.000 1.139 47 T CB -0.218 68.756 68.868 0.176 0.000 0.871 47 T HN 0.400 nan 8.240 nan 0.000 0.454 48 A N 1.932 124.701 122.820 -0.085 0.000 1.902 48 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 48 A C 2.395 180.042 177.584 0.103 0.000 1.181 48 A CA 1.303 53.354 52.037 0.023 0.000 0.623 48 A CB -0.456 18.590 19.000 0.076 0.000 0.818 48 A HN 0.402 nan 8.150 nan 0.000 0.443 49 R N -0.763 119.730 120.500 -0.012 0.000 2.075 49 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 49 R C 2.298 178.542 176.300 -0.092 0.000 1.126 49 R CA 1.387 57.445 56.100 -0.070 0.000 0.963 49 R CB -0.324 29.932 30.300 -0.074 0.000 0.858 49 R HN 0.775 nan 8.270 nan 0.000 0.435 50 E N 0.805 120.970 120.200 -0.058 0.000 2.077 50 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 50 E C 1.862 178.428 176.600 -0.056 0.000 0.989 50 E CA 1.175 57.544 56.400 -0.052 0.000 0.800 50 E CB -0.014 29.671 29.700 -0.026 0.000 0.746 50 E HN 0.351 nan 8.360 nan 0.000 0.452 51 A N 1.173 123.981 122.820 -0.021 0.000 2.015 51 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 51 A C 2.131 179.698 177.584 -0.029 0.000 1.163 51 A CA 1.668 53.725 52.037 0.034 0.000 0.646 51 A CB -0.530 18.474 19.000 0.007 0.000 0.806 51 A HN 0.528 nan 8.150 nan 0.000 0.448 52 M N -3.014 116.384 119.600 -0.336 0.000 2.382 52 M HA 0.505 4.985 4.480 -0.001 0.000 0.247 52 M C 1.764 177.532 176.300 -0.887 0.000 1.104 52 M CA 0.810 55.310 55.300 -1.332 0.000 1.030 52 M CB 0.044 31.537 32.600 -1.845 0.000 1.424 52 M HN 0.116 nan 8.290 nan 0.000 0.486 53 A N 2.427 125.012 122.820 -0.391 0.000 1.940 53 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 53 A C 1.445 178.961 177.584 -0.114 0.000 1.176 53 A CA 2.038 53.951 52.037 -0.206 0.000 0.631 53 A CB -1.071 17.859 19.000 -0.116 0.000 0.814 53 A HN 0.770 nan 8.150 nan 0.000 0.446 54 N N -1.429 117.228 118.700 -0.073 0.000 2.251 54 N HA 0.076 4.815 4.740 -0.001 0.000 0.217 54 N C -0.821 174.791 175.510 0.171 0.000 1.124 54 N CA -0.570 52.505 53.050 0.042 0.000 0.843 54 N CB 0.191 38.707 38.487 0.049 0.000 1.024 54 N HN 0.495 nan 8.380 nan 0.000 0.501 55 W N 1.841 123.148 121.300 0.012 0.000 2.257 55 W HA 0.206 4.866 4.660 0.000 0.000 0.337 55 W C 1.041 177.551 176.519 -0.016 0.000 1.321 55 W CA -0.664 56.678 57.345 -0.005 0.000 1.267 55 W CB -0.137 29.302 29.460 -0.034 0.000 1.187 55 W HN 0.007 nan 8.180 nan 0.000 0.565 56 G N 1.083 109.995 108.800 0.187 0.000 3.075 56 G HA2 0.199 4.158 3.960 -0.001 0.000 0.253 56 G HA3 0.199 4.158 3.960 -0.001 0.000 0.253 56 G C 0.417 175.334 174.900 0.029 0.000 1.353 56 G CA -0.412 44.740 45.100 0.087 0.000 1.051 56 G HN 0.453 nan 8.290 nan 0.000 0.553 57 E N -0.703 119.502 120.200 0.009 0.000 2.118 57 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 57 E C 1.536 178.115 176.600 -0.035 0.000 0.992 57 E CA 1.485 57.876 56.400 -0.014 0.000 0.804 57 E CB 0.054 29.751 29.700 -0.005 0.000 0.741 57 E HN 0.405 nan 8.360 nan 0.000 0.458 58 D N 0.404 120.788 120.400 -0.027 0.000 2.117 58 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 58 D C 1.795 178.041 176.300 -0.089 0.000 0.987 58 D CA 1.125 55.100 54.000 -0.041 0.000 0.829 58 D CB -0.106 40.683 40.800 -0.019 0.000 0.961 58 D HN 0.214 nan 8.370 nan 0.000 0.460 59 E N 0.269 120.396 120.200 -0.122 0.000 2.106 59 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 59 E C 1.944 178.350 176.600 -0.322 0.000 0.984 59 E CA 0.105 56.340 56.400 -0.275 0.000 0.806 59 E CB -0.253 29.196 29.700 -0.419 0.000 0.750 59 E HN 0.121 nan 8.360 nan 0.000 0.458 60 L N 1.097 122.188 121.223 -0.219 0.000 2.017 60 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 60 L C 1.457 178.220 176.870 -0.177 0.000 1.073 60 L CA 1.739 56.459 54.840 -0.199 0.000 0.745 60 L CB -0.544 41.447 42.059 -0.115 0.000 0.894 60 L HN 0.067 nan 8.230 nan 0.000 0.432 61 N N 0.273 118.899 118.700 -0.123 0.000 2.069 61 N HA -0.182 4.557 4.740 -0.001 0.000 0.191 61 N C 1.839 177.285 175.510 -0.107 0.000 1.031 61 N CA 1.822 54.817 53.050 -0.092 0.000 0.852 61 N CB -0.726 37.727 38.487 -0.056 0.000 1.018 61 N HN 0.539 nan 8.380 nan 0.000 0.423 62 A N 0.817 123.563 122.820 -0.123 0.000 1.902 62 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 62 A C 2.333 179.834 177.584 -0.139 0.000 1.181 62 A CA 1.984 53.952 52.037 -0.114 0.000 0.623 62 A CB -0.900 18.031 19.000 -0.116 0.000 0.818 62 A HN 0.330 nan 8.150 nan 0.000 0.443 63 A N -0.651 122.036 122.820 -0.222 0.000 1.972 63 A HA 0.064 4.383 4.320 -0.001 0.000 0.219 63 A C 1.914 179.356 177.584 -0.237 0.000 1.169 63 A CA 1.422 53.311 52.037 -0.247 0.000 0.635 63 A CB -0.404 18.364 19.000 -0.387 0.000 0.810 63 A HN 0.470 nan 8.150 nan 0.000 0.446 64 L N 0.150 121.198 121.223 -0.291 0.000 2.640 64 L HA 0.020 4.359 4.340 -0.001 0.000 0.230 64 L C 2.377 179.166 176.870 -0.134 0.000 1.123 64 L CA 0.710 55.285 54.840 -0.441 0.000 0.900 64 L CB -0.018 41.794 42.059 -0.413 0.000 1.146 64 L HN 0.506 nan 8.230 nan 0.000 0.484 65 S N 0.531 116.198 115.700 -0.055 0.000 2.419 65 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 65 S C 1.723 176.350 174.600 0.045 0.000 1.016 65 S CA 0.985 59.183 58.200 -0.003 0.000 0.974 65 S CB -0.102 63.090 63.200 -0.013 0.000 0.786 65 S HN 0.360 nan 8.310 nan 0.000 0.492 66 A N 0.228 123.105 122.820 0.095 0.000 2.390 66 A HA 0.310 4.630 4.320 -0.001 0.000 0.232 66 A C 0.421 178.082 177.584 0.127 0.000 1.233 66 A CA -0.534 51.558 52.037 0.093 0.000 0.907 66 A CB -0.413 18.624 19.000 0.060 0.000 0.967 66 A HN 0.661 nan 8.150 nan 0.000 0.512 67 H N 1.514 120.577 119.070 -0.012 0.000 2.929 67 H HA 0.123 4.678 4.556 -0.001 0.000 0.317 67 H C -2.147 173.185 175.328 0.006 0.000 1.031 67 H CA -1.379 54.664 56.048 -0.008 0.000 1.466 67 H CB 0.450 30.203 29.762 -0.014 0.000 1.482 67 H HN 0.196 nan 8.280 nan 0.000 0.561 68 P HA -0.017 nan 4.420 nan 0.000 0.265 68 P C 0.214 177.560 177.300 0.077 0.000 1.193 68 P CA 0.114 63.243 63.100 0.049 0.000 0.765 68 P CB 0.655 32.361 31.700 0.010 0.000 0.823 69 R N 2.158 122.701 120.500 0.072 0.000 2.583 69 R HA 0.187 4.527 4.340 -0.001 0.000 0.268 69 R C 1.398 177.738 176.300 0.067 0.000 1.101 69 R CA -0.755 55.394 56.100 0.082 0.000 1.180 69 R CB -0.027 30.319 30.300 0.076 0.000 1.128 69 R HN 0.432 nan 8.270 nan 0.000 0.568 70 I N 1.022 121.637 120.570 0.074 0.000 2.335 70 I HA -0.153 4.016 4.170 -0.001 0.000 0.251 70 I C 1.615 177.755 176.117 0.040 0.000 1.129 70 I CA 1.934 63.269 61.300 0.058 0.000 1.402 70 I CB -0.385 37.651 38.000 0.061 0.000 1.069 70 I HN 0.807 nan 8.210 nan 0.000 0.424 71 G N -0.699 108.124 108.800 0.038 0.000 3.141 71 G HA2 0.020 3.980 3.960 -0.001 0.000 0.218 71 G HA3 0.020 3.980 3.960 -0.001 0.000 0.218 71 G C 1.022 175.936 174.900 0.023 0.000 1.170 71 G CA -0.088 45.028 45.100 0.027 0.000 0.769 71 G HN 0.491 nan 8.290 nan 0.000 0.546 72 E N -0.045 120.171 120.200 0.026 0.000 2.465 72 E HA 0.129 4.478 4.350 -0.001 0.000 0.195 72 E C 0.105 176.714 176.600 0.015 0.000 1.028 72 E CA 0.078 56.491 56.400 0.021 0.000 0.899 72 E CB 0.381 30.097 29.700 0.026 0.000 1.032 72 E HN 0.199 nan 8.360 nan 0.000 0.468 73 K N 2.333 122.741 120.400 0.013 0.000 3.029 73 K HA 0.202 4.521 4.320 -0.001 0.000 0.169 73 K C -2.552 174.052 176.600 0.008 0.000 1.090 73 K CA -1.218 55.074 56.287 0.008 0.000 0.883 73 K CB 1.198 33.701 32.500 0.006 0.000 1.080 73 K HN 0.022 nan 8.250 nan 0.000 0.613 74 P HA -0.010 nan 4.420 nan 0.000 0.268 74 P C 0.055 177.357 177.300 0.004 0.000 1.204 74 P CA 0.121 63.225 63.100 0.006 0.000 0.768 74 P CB 0.904 32.607 31.700 0.006 0.000 0.842 93 S N 0.136 115.834 115.700 -0.002 0.000 2.596 93 S HA 0.436 4.905 4.470 -0.001 0.000 0.270 93 S C 0.552 175.150 174.600 -0.003 0.000 1.155 93 S CA -0.749 57.449 58.200 -0.002 0.000 0.827 93 S CB 1.758 64.957 63.200 -0.002 0.000 1.130 93 S HN 0.419 nan 8.310 nan 0.000 0.467 94 E N 0.956 121.155 120.200 -0.002 0.000 2.085 94 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 94 E C 1.679 178.277 176.600 -0.003 0.000 0.994 94 E CA 1.640 58.038 56.400 -0.003 0.000 0.801 94 E CB -0.296 29.403 29.700 -0.002 0.000 0.743 94 E HN 0.731 nan 8.360 nan 0.000 0.453 95 N N 1.006 119.705 118.700 -0.002 0.000 2.120 95 N HA -0.223 4.517 4.740 -0.001 0.000 0.188 95 N C 1.841 177.350 175.510 -0.003 0.000 1.024 95 N CA 1.467 54.515 53.050 -0.002 0.000 0.852 95 N CB 0.042 38.528 38.487 -0.001 0.000 1.003 95 N HN 0.116 nan 8.380 nan 0.000 0.424 96 E N 0.005 120.203 120.200 -0.003 0.000 2.077 96 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 96 E C 2.017 178.614 176.600 -0.005 0.000 0.989 96 E CA 0.825 57.223 56.400 -0.003 0.000 0.800 96 E CB 0.049 29.747 29.700 -0.003 0.000 0.746 96 E HN 0.395 nan 8.360 nan 0.000 0.452 97 R N 0.069 120.565 120.500 -0.005 0.000 2.092 97 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 97 R C 2.563 178.858 176.300 -0.009 0.000 1.119 97 R CA 1.031 57.127 56.100 -0.007 0.000 0.970 97 R CB -0.367 29.929 30.300 -0.006 0.000 0.864 97 R HN 0.214 nan 8.270 nan 0.000 0.440 98 L N 0.836 122.054 121.223 -0.007 0.000 2.017 98 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 98 L C 2.283 179.147 176.870 -0.009 0.000 1.073 98 L CA 2.013 56.848 54.840 -0.008 0.000 0.745 98 L CB -0.688 41.368 42.059 -0.005 0.000 0.894 98 L HN 0.105 nan 8.230 nan 0.000 0.432 99 A N -1.095 121.721 122.820 -0.006 0.000 1.908 99 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 99 A C 2.225 179.804 177.584 -0.008 0.000 1.181 99 A CA 1.986 54.020 52.037 -0.005 0.000 0.627 99 A CB -0.645 18.353 19.000 -0.003 0.000 0.818 99 A HN 0.680 nan 8.150 nan 0.000 0.445 100 Q N -0.896 118.899 119.800 -0.009 0.000 2.079 100 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 100 Q C 2.463 178.453 176.000 -0.016 0.000 0.974 100 Q CA 1.292 57.088 55.803 -0.010 0.000 0.840 100 Q CB -0.358 28.375 28.738 -0.009 0.000 0.898 100 Q HN 0.688 nan 8.270 nan 0.000 0.430 101 A N 0.769 123.577 122.820 -0.019 0.000 1.933 101 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 101 A C 2.045 179.604 177.584 -0.042 0.000 1.175 101 A CA 1.058 53.078 52.037 -0.028 0.000 0.628 101 A CB -0.632 18.352 19.000 -0.026 0.000 0.814 101 A HN 0.286 nan 8.150 nan 0.000 0.444 102 L N -1.307 119.893 121.223 -0.038 0.000 2.093 102 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 102 L C 2.810 179.649 176.870 -0.051 0.000 1.085 102 L CA 1.702 56.511 54.840 -0.051 0.000 0.755 102 L CB -0.360 41.683 42.059 -0.026 0.000 0.904 102 L HN 0.453 nan 8.230 nan 0.000 0.435 103 R N 0.223 120.707 120.500 -0.027 0.000 2.062 103 R HA -0.152 4.187 4.340 -0.001 0.000 0.229 103 R C 2.162 178.451 176.300 -0.018 0.000 1.128 103 R CA 1.444 57.535 56.100 -0.015 0.000 0.960 103 R CB -0.030 30.267 30.300 -0.005 0.000 0.855 103 R HN 0.358 nan 8.270 nan 0.000 0.432 104 E N -0.844 119.343 120.200 -0.022 0.000 2.051 104 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 104 E C 1.913 178.497 176.600 -0.027 0.000 0.991 104 E CA 1.186 57.575 56.400 -0.019 0.000 0.799 104 E CB -0.238 29.451 29.700 -0.020 0.000 0.748 104 E HN 0.577 nan 8.360 nan 0.000 0.449 105 G N 1.017 109.785 108.800 -0.053 0.000 2.418 105 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.217 105 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.217 105 G C 1.333 176.180 174.900 -0.090 0.000 1.158 105 G CA 0.993 46.045 45.100 -0.081 0.000 0.771 105 G HN 0.226 nan 8.290 nan 0.000 0.545 106 N N 0.340 118.976 118.700 -0.108 0.000 2.120 106 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 106 N C 2.519 178.068 175.510 0.065 0.000 1.024 106 N CA 1.037 54.047 53.050 -0.066 0.000 0.852 106 N CB -0.161 38.305 38.487 -0.034 0.000 1.003 106 N HN 0.281 nan 8.380 nan 0.000 0.424 107 A N 1.176 124.021 122.820 0.040 0.000 1.902 107 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 107 A C 2.141 179.761 177.584 0.060 0.000 1.181 107 A CA 1.065 53.134 52.037 0.053 0.000 0.623 107 A CB -0.436 18.579 19.000 0.025 0.000 0.818 107 A HN 0.300 nan 8.150 nan 0.000 0.443 108 R N -2.245 118.279 120.500 0.040 0.000 2.092 108 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 108 R C 2.122 178.452 176.300 0.050 0.000 1.119 108 R CA 1.526 57.638 56.100 0.020 0.000 0.970 108 R CB -0.543 29.755 30.300 -0.004 0.000 0.864 108 R HN 0.713 nan 8.270 nan 0.000 0.440 109 Y N 2.299 122.609 120.300 0.016 0.000 2.128 109 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 109 Y C 1.968 177.984 175.900 0.193 0.000 1.154 109 Y CA 1.745 59.934 58.100 0.149 0.000 1.149 109 Y CB -0.087 38.450 38.460 0.127 0.000 0.976 109 Y HN 0.055 nan 8.280 nan 0.000 0.505 110 E N -0.183 120.211 120.200 0.324 0.000 2.085 110 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 110 E C 2.327 178.960 176.600 0.055 0.000 0.994 110 E CA 1.007 57.541 56.400 0.222 0.000 0.801 110 E CB -0.339 29.478 29.700 0.195 0.000 0.743 110 E HN 0.593 nan 8.360 nan 0.000 0.453 111 A N 1.332 124.156 122.820 0.007 0.000 1.930 111 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 111 A C 2.084 179.586 177.584 -0.136 0.000 1.175 111 A CA 1.567 53.575 52.037 -0.048 0.000 0.627 111 A CB -0.290 18.684 19.000 -0.042 0.000 0.815 111 A HN 0.042 nan 8.150 nan 0.000 0.443 112 R N -1.270 119.081 120.500 -0.248 0.000 2.062 112 R HA 0.032 4.372 4.340 -0.001 0.000 0.229 112 R C 1.153 177.095 176.300 -0.597 0.000 1.128 112 R CA 1.907 57.706 56.100 -0.502 0.000 0.960 112 R CB -0.558 29.288 30.300 -0.758 0.000 0.855 112 R HN 0.408 nan 8.270 nan 0.000 0.432 113 F N -0.739 119.032 119.950 -0.299 0.000 2.731 113 F HA 0.401 4.928 4.527 -0.000 0.000 0.298 113 F C 1.368 177.086 175.800 -0.137 0.000 1.106 113 F CA 0.431 58.265 58.000 -0.276 0.000 1.329 113 F CB 0.593 39.278 39.000 -0.525 0.000 1.100 113 F HN 0.321 nan 8.300 nan 0.000 0.592 114 G N 1.722 110.549 108.800 0.046 0.000 2.176 114 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.252 114 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.252 114 G C 0.177 175.134 174.900 0.096 0.000 1.024 114 G CA 0.389 45.523 45.100 0.057 0.000 0.755 114 G HN 0.584 nan 8.290 nan 0.000 0.507 115 R N -2.061 118.538 120.500 0.166 0.000 2.764 115 R HA 0.753 5.093 4.340 -0.001 0.000 0.270 115 R C 0.212 176.701 176.300 0.315 0.000 1.014 115 R CA -0.604 55.609 56.100 0.188 0.000 0.904 115 R CB 1.088 31.480 30.300 0.154 0.000 1.236 115 R HN 0.928 nan 8.270 nan 0.000 0.466 116 V N -0.669 119.368 119.914 0.204 0.000 2.963 116 V HA 0.279 4.398 4.120 -0.001 0.000 0.306 116 V C 0.051 176.252 176.094 0.179 0.000 1.077 116 V CA -0.542 61.879 62.300 0.202 0.000 1.124 116 V CB 0.160 32.056 31.823 0.121 0.000 0.987 116 V HN 0.631 nan 8.190 nan 0.000 0.487 117 F N 5.115 124.987 119.950 -0.130 0.000 2.466 117 F HA 0.545 5.071 4.527 -0.001 0.000 0.363 117 F C -0.213 175.412 175.800 -0.292 0.000 1.109 117 F CA -0.838 56.818 58.000 -0.574 0.000 1.161 117 F CB 0.652 39.282 39.000 -0.617 0.000 1.117 117 F HN 0.626 nan 8.300 nan 0.000 0.539 118 L N 8.822 129.576 121.223 -0.782 0.000 2.287 118 L HA 0.631 4.970 4.340 -0.001 0.000 0.287 118 L C -1.264 175.142 176.870 -0.773 0.000 1.022 118 L CA -0.322 54.173 54.840 -0.575 0.000 0.814 118 L CB 1.000 42.858 42.059 -0.334 0.000 1.217 118 L HN 0.684 nan 8.230 nan 0.000 0.420 119 I N 4.259 124.483 120.570 -0.577 0.000 2.692 119 I HA 0.400 4.570 4.170 -0.001 0.000 0.293 119 I C -0.816 175.177 176.117 -0.206 0.000 1.200 119 I CA -0.852 60.191 61.300 -0.430 0.000 1.036 119 I CB 1.435 39.147 38.000 -0.480 0.000 1.258 119 I HN 0.594 nan 8.210 nan 0.000 0.421 120 R N 5.652 126.067 120.500 -0.141 0.000 2.343 120 R HA 0.294 4.633 4.340 -0.001 0.000 0.326 120 R C 0.119 176.383 176.300 -0.059 0.000 1.055 120 R CA 0.779 56.829 56.100 -0.083 0.000 0.961 120 R CB 1.151 31.411 30.300 -0.065 0.000 0.978 120 R HN 0.860 nan 8.270 nan 0.000 0.443 121 A N 5.188 127.981 122.820 -0.044 0.000 1.997 121 A HA 0.014 4.334 4.320 -0.001 0.000 0.212 121 A C 0.912 178.487 177.584 -0.014 0.000 1.178 121 A CA 0.245 52.269 52.037 -0.022 0.000 0.698 121 A CB -0.016 18.976 19.000 -0.014 0.000 0.842 121 A HN 0.684 nan 8.150 nan 0.000 0.458 122 K N 0.240 120.629 120.400 -0.018 0.000 2.453 122 K HA 0.271 4.590 4.320 -0.001 0.000 0.280 122 K C 0.993 177.586 176.600 -0.012 0.000 1.045 122 K CA 0.873 57.152 56.287 -0.014 0.000 1.059 122 K CB -0.212 32.279 32.500 -0.016 0.000 0.901 122 K HN 0.743 nan 8.250 nan 0.000 0.475 123 G N 3.670 112.465 108.800 -0.007 0.000 2.195 123 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.246 123 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.246 123 G C -0.291 174.607 174.900 -0.002 0.000 0.984 123 G CA -0.250 44.847 45.100 -0.005 0.000 0.633 123 G HN 0.566 nan 8.290 nan 0.000 0.525 124 R N 1.110 121.609 120.500 -0.001 0.000 2.393 124 R HA 0.632 4.972 4.340 -0.001 0.000 0.310 124 R C 0.694 176.998 176.300 0.007 0.000 0.968 124 R CA 0.178 56.280 56.100 0.004 0.000 0.867 124 R CB 1.462 31.766 30.300 0.007 0.000 1.124 124 R HN 0.606 nan 8.270 nan 0.000 0.450 125 S N 0.256 115.961 115.700 0.008 0.000 2.624 125 S HA 0.188 4.658 4.470 -0.001 0.000 0.263 125 S C 1.497 176.104 174.600 0.013 0.000 1.287 125 S CA -0.117 58.088 58.200 0.008 0.000 0.990 125 S CB 1.178 64.381 63.200 0.006 0.000 0.950 125 S HN 0.679 nan 8.310 nan 0.000 0.561 126 G N 0.274 109.080 108.800 0.011 0.000 2.440 126 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 126 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 126 G C 1.177 176.084 174.900 0.011 0.000 1.154 126 G CA 0.849 45.957 45.100 0.012 0.000 0.767 126 G HN 0.855 nan 8.290 nan 0.000 0.552 127 E N 0.234 120.438 120.200 0.007 0.000 2.077 127 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 127 E C 2.453 179.058 176.600 0.008 0.000 0.989 127 E CA 1.023 57.425 56.400 0.004 0.000 0.800 127 E CB -0.087 29.615 29.700 0.003 0.000 0.746 127 E HN 0.572 nan 8.360 nan 0.000 0.452 128 E N 0.451 120.659 120.200 0.013 0.000 2.106 128 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 128 E C 2.110 178.729 176.600 0.032 0.000 0.984 128 E CA 0.720 57.131 56.400 0.018 0.000 0.806 128 E CB -0.029 29.680 29.700 0.016 0.000 0.750 128 E HN 0.274 nan 8.360 nan 0.000 0.458 129 I N 0.706 121.301 120.570 0.041 0.000 2.226 129 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 129 I C 2.410 178.562 176.117 0.058 0.000 1.100 129 I CA 0.500 61.847 61.300 0.079 0.000 1.374 129 I CB -0.109 37.945 38.000 0.089 0.000 1.057 129 I HN 0.144 nan 8.210 nan 0.000 0.413 130 L N 0.641 121.872 121.223 0.013 0.000 2.046 130 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 130 L C 2.493 179.351 176.870 -0.021 0.000 1.077 130 L CA 1.847 56.672 54.840 -0.025 0.000 0.747 130 L CB -0.635 41.410 42.059 -0.023 0.000 0.896 130 L HN 0.228 nan 8.230 nan 0.000 0.432 131 Q N -0.679 119.121 119.800 -0.000 0.000 2.061 131 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 131 Q C 2.277 178.281 176.000 0.008 0.000 0.984 131 Q CA 1.973 57.777 55.803 0.001 0.000 0.846 131 Q CB -0.445 28.298 28.738 0.008 0.000 0.902 131 Q HN 0.699 nan 8.270 nan 0.000 0.421 132 A N 0.699 123.542 122.820 0.039 0.000 1.902 132 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 132 A C 2.049 179.687 177.584 0.091 0.000 1.181 132 A CA 1.267 53.350 52.037 0.077 0.000 0.623 132 A CB -0.668 18.407 19.000 0.126 0.000 0.818 132 A HN 0.363 nan 8.150 nan 0.000 0.443 133 L N -0.118 121.126 121.223 0.036 0.000 2.017 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 133 L C 2.410 179.207 176.870 -0.122 0.000 1.073 133 L CA 2.896 57.599 54.840 -0.228 0.000 0.745 133 L CB -1.146 40.582 42.059 -0.552 0.000 0.894 133 L HN 0.365 nan 8.230 nan 0.000 0.432 134 T N -0.263 114.244 114.554 -0.079 0.000 2.746 134 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 134 T C 1.986 176.665 174.700 -0.036 0.000 1.039 134 T CA 1.708 63.780 62.100 -0.048 0.000 1.142 134 T CB -0.294 68.551 68.868 -0.037 0.000 0.866 134 T HN 0.387 nan 8.240 nan 0.000 0.444 135 R N 0.934 121.403 120.500 -0.051 0.000 2.075 135 R HA 0.006 4.346 4.340 -0.001 0.000 0.232 135 R C 2.477 178.634 176.300 -0.238 0.000 1.126 135 R CA 1.218 57.258 56.100 -0.101 0.000 0.963 135 R CB -0.066 30.183 30.300 -0.084 0.000 0.858 135 R HN 0.278 nan 8.270 nan 0.000 0.435 136 R N 0.192 120.566 120.500 -0.210 0.000 2.189 136 R HA -0.022 4.317 4.340 -0.001 0.000 0.223 136 R C 2.241 178.625 176.300 0.141 0.000 1.092 136 R CA 0.827 56.765 56.100 -0.270 0.000 0.989 136 R CB -0.175 30.204 30.300 0.132 0.000 0.876 136 R HN 0.263 nan 8.270 nan 0.000 0.457 137 L N 0.533 121.867 121.223 0.185 0.000 2.275 137 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 137 L C 1.652 178.621 176.870 0.165 0.000 1.119 137 L CA 1.282 56.274 54.840 0.253 0.000 0.790 137 L CB -0.022 42.106 42.059 0.115 0.000 0.919 137 L HN 0.236 nan 8.230 nan 0.000 0.443 138 Q N -2.024 117.834 119.800 0.096 0.000 2.247 138 Q HA 0.096 4.436 4.340 -0.001 0.000 0.204 138 Q C -0.013 176.096 176.000 0.181 0.000 0.872 138 Q CA -0.169 55.687 55.803 0.088 0.000 0.951 138 Q CB 0.315 29.075 28.738 0.036 0.000 1.099 138 Q HN 0.547 nan 8.270 nan 0.000 0.501 139 H N 0.866 120.070 119.070 0.223 0.000 2.771 139 H HA 0.031 4.586 4.556 -0.001 0.000 0.364 139 H C 0.690 176.157 175.328 0.231 0.000 1.133 139 H CA 0.054 56.228 56.048 0.210 0.000 1.423 139 H CB 0.871 30.753 29.762 0.200 0.000 1.425 139 H HN 0.113 nan 8.280 nan 0.000 0.606 140 T N -0.504 114.212 114.554 0.270 0.000 2.813 140 T HA 0.226 4.576 4.350 -0.001 0.000 0.297 140 T C 1.465 176.297 174.700 0.220 0.000 1.036 140 T CA -0.422 61.786 62.100 0.179 0.000 1.044 140 T CB 1.252 70.169 68.868 0.082 0.000 0.993 140 T HN 0.696 nan 8.240 nan 0.000 0.535 141 A N 1.263 124.209 122.820 0.210 0.000 1.908 141 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 141 A C 2.052 179.679 177.584 0.071 0.000 1.181 141 A CA 1.823 53.992 52.037 0.220 0.000 0.627 141 A CB -0.994 18.097 19.000 0.152 0.000 0.818 141 A HN 0.909 nan 8.150 nan 0.000 0.445 142 D N -0.487 119.928 120.400 0.025 0.000 2.117 142 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 142 D C 1.940 178.187 176.300 -0.089 0.000 0.982 142 D CA 1.350 55.337 54.000 -0.022 0.000 0.828 142 D CB -0.418 40.373 40.800 -0.014 0.000 0.967 142 D HN 0.645 nan 8.370 nan 0.000 0.464 143 E N 0.206 120.316 120.200 -0.151 0.000 2.077 143 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 143 E C 1.850 178.172 176.600 -0.464 0.000 0.989 143 E CA 0.939 57.125 56.400 -0.357 0.000 0.800 143 E CB 0.098 29.466 29.700 -0.554 0.000 0.746 143 E HN 0.089 nan 8.360 nan 0.000 0.452 144 E N 0.466 120.462 120.200 -0.340 0.000 2.107 144 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 144 E C 1.954 178.447 176.600 -0.178 0.000 0.982 144 E CA 0.589 56.839 56.400 -0.250 0.000 0.809 144 E CB -0.073 29.312 29.700 -0.524 0.000 0.756 144 E HN 0.016 nan 8.360 nan 0.000 0.459 145 V N 0.977 120.812 119.914 -0.132 0.000 2.287 145 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 145 V C 2.393 178.448 176.094 -0.065 0.000 1.053 145 V CA 1.965 64.219 62.300 -0.077 0.000 1.027 145 V CB -1.040 30.759 31.823 -0.040 0.000 0.646 145 V HN 0.442 nan 8.190 nan 0.000 0.447 146 A N -0.385 122.388 122.820 -0.078 0.000 1.877 146 A HA -0.286 4.033 4.320 -0.001 0.000 0.216 146 A C 2.275 179.827 177.584 -0.053 0.000 1.186 146 A CA 2.129 54.130 52.037 -0.059 0.000 0.620 146 A CB -0.504 18.453 19.000 -0.072 0.000 0.822 146 A HN 0.644 nan 8.150 nan 0.000 0.443 147 E N -0.303 119.856 120.200 -0.069 0.000 2.072 147 E HA -0.022 4.328 4.350 -0.001 0.000 0.190 147 E C 2.075 178.646 176.600 -0.049 0.000 0.982 147 E CA 0.984 57.367 56.400 -0.029 0.000 0.803 147 E CB -0.278 29.453 29.700 0.051 0.000 0.755 147 E HN 0.503 nan 8.360 nan 0.000 0.453 148 A N 0.893 123.672 122.820 -0.068 0.000 1.902 148 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 148 A C 2.184 179.723 177.584 -0.076 0.000 1.181 148 A CA 1.147 53.123 52.037 -0.101 0.000 0.623 148 A CB -0.685 18.260 19.000 -0.091 0.000 0.818 148 A HN 0.337 nan 8.150 nan 0.000 0.443 149 L N -0.837 120.365 121.223 -0.036 0.000 2.046 149 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 149 L C 3.107 179.999 176.870 0.036 0.000 1.077 149 L CA 1.050 55.905 54.840 0.025 0.000 0.747 149 L CB -0.468 41.625 42.059 0.055 0.000 0.896 149 L HN 0.448 nan 8.230 nan 0.000 0.432 150 A N -0.809 122.008 122.820 -0.004 0.000 1.902 150 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 150 A C 2.231 179.796 177.584 -0.032 0.000 1.181 150 A CA 1.349 53.375 52.037 -0.017 0.000 0.623 150 A CB -0.369 18.617 19.000 -0.023 0.000 0.818 150 A HN 0.393 nan 8.150 nan 0.000 0.443 151 Q N -0.890 118.876 119.800 -0.057 0.000 2.079 151 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 151 Q C 2.095 178.055 176.000 -0.067 0.000 0.974 151 Q CA 1.312 57.063 55.803 -0.086 0.000 0.840 151 Q CB -0.730 27.914 28.738 -0.157 0.000 0.898 151 Q HN 0.586 nan 8.270 nan 0.000 0.430 152 L N 1.070 122.267 121.223 -0.043 0.000 2.046 152 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 152 L C 2.354 179.274 176.870 0.083 0.000 1.077 152 L CA 1.699 56.538 54.840 -0.002 0.000 0.747 152 L CB -0.257 41.798 42.059 -0.007 0.000 0.896 152 L HN 0.051 nan 8.230 nan 0.000 0.432 153 R N -0.602 119.952 120.500 0.091 0.000 2.081 153 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 153 R C 2.169 178.429 176.300 -0.068 0.000 1.131 153 R CA 1.697 57.783 56.100 -0.023 0.000 0.960 153 R CB -0.388 29.853 30.300 -0.098 0.000 0.856 153 R HN 0.526 nan 8.270 nan 0.000 0.436 154 E N 0.556 120.725 120.200 -0.051 0.000 2.051 154 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 154 E C 2.075 178.643 176.600 -0.052 0.000 0.991 154 E CA 1.150 57.518 56.400 -0.053 0.000 0.799 154 E CB -0.115 29.557 29.700 -0.048 0.000 0.748 154 E HN 0.321 nan 8.360 nan 0.000 0.449 155 I N 0.994 121.533 120.570 -0.051 0.000 2.179 155 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 155 I C 2.459 178.541 176.117 -0.058 0.000 1.088 155 I CA 1.200 62.470 61.300 -0.050 0.000 1.357 155 I CB -0.403 37.568 38.000 -0.049 0.000 1.051 155 I HN 0.096 nan 8.210 nan 0.000 0.409 156 T N 0.783 115.289 114.554 -0.079 0.000 2.684 156 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 156 T C 1.940 176.577 174.700 -0.105 0.000 1.036 156 T CA 1.302 63.313 62.100 -0.149 0.000 1.148 156 T CB -0.139 68.566 68.868 -0.272 0.000 0.863 156 T HN 0.150 nan 8.240 nan 0.000 0.436 157 M N 0.718 120.270 119.600 -0.080 0.000 2.117 157 M HA 0.072 4.552 4.480 -0.001 0.000 0.262 157 M C 2.335 178.621 176.300 -0.023 0.000 1.065 157 M CA 1.281 56.560 55.300 -0.034 0.000 1.114 157 M CB -1.396 31.177 32.600 -0.045 0.000 1.361 157 M HN 0.256 nan 8.290 nan 0.000 0.408 158 L N -0.814 120.390 121.223 -0.031 0.000 2.046 158 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 158 L C 2.678 179.537 176.870 -0.019 0.000 1.077 158 L CA 1.194 56.019 54.840 -0.025 0.000 0.747 158 L CB -0.525 41.518 42.059 -0.027 0.000 0.896 158 L HN 0.299 nan 8.230 nan 0.000 0.432 159 R N -0.491 119.998 120.500 -0.018 0.000 2.075 159 R HA -0.171 4.169 4.340 -0.001 0.000 0.232 159 R C 2.195 178.499 176.300 0.006 0.000 1.126 159 R CA 1.138 57.234 56.100 -0.007 0.000 0.963 159 R CB -0.471 29.825 30.300 -0.007 0.000 0.858 159 R HN 0.177 nan 8.270 nan 0.000 0.435 160 L N 1.732 122.970 121.223 0.025 0.000 2.083 160 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 160 L C 1.662 178.510 176.870 -0.037 0.000 1.083 160 L CA 1.806 56.661 54.840 0.026 0.000 0.752 160 L CB -0.318 41.804 42.059 0.105 0.000 0.899 160 L HN 0.108 nan 8.230 nan 0.000 0.433 161 E N -0.771 119.411 120.200 -0.030 0.000 2.153 161 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 161 E C 1.941 178.519 176.600 -0.036 0.000 0.988 161 E CA 0.946 57.323 56.400 -0.039 0.000 0.811 161 E CB -0.390 29.294 29.700 -0.027 0.000 0.746 161 E HN 0.675 nan 8.360 nan 0.000 0.466 162 G N 0.022 108.806 108.800 -0.027 0.000 2.777 162 G HA2 0.045 4.004 3.960 -0.001 0.000 0.211 162 G HA3 0.045 4.004 3.960 -0.001 0.000 0.211 162 G C 1.377 176.262 174.900 -0.026 0.000 1.149 162 G CA 0.507 45.594 45.100 -0.022 0.000 0.785 162 G HN 0.284 nan 8.290 nan 0.000 0.536 163 A N -0.092 122.705 122.820 -0.038 0.000 1.956 163 A HA 0.549 4.869 4.320 -0.001 0.000 0.212 163 A C 0.762 178.302 177.584 -0.073 0.000 1.188 163 A CA 0.368 52.379 52.037 -0.044 0.000 0.675 163 A CB 0.212 19.187 19.000 -0.041 0.000 0.845 163 A HN 0.257 nan 8.150 nan 0.000 0.455 164 I N -0.644 119.856 120.570 -0.115 0.000 2.466 164 I HA 0.503 4.673 4.170 -0.001 0.000 0.289 164 I C 0.715 176.777 176.117 -0.091 0.000 1.026 164 I CA -0.753 60.464 61.300 -0.139 0.000 1.078 164 I CB 2.056 39.868 38.000 -0.313 0.000 1.249 164 I HN 0.191 nan 8.210 nan 0.000 0.429 165 G N 4.408 113.180 108.800 -0.047 0.000 2.574 165 G HA2 0.369 4.328 3.960 -0.001 0.000 0.248 165 G HA3 0.369 4.328 3.960 -0.001 0.000 0.248 165 G C -0.022 174.869 174.900 -0.014 0.000 1.422 165 G CA -0.298 44.787 45.100 -0.025 0.000 1.051 165 G HN 0.481 nan 8.290 nan 0.000 0.560 166 E N 0.000 120.202 120.200 0.003 0.000 2.725 166 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 166 E CA 0.000 56.410 56.400 0.017 0.000 0.976 166 E CB 0.000 29.711 29.700 0.018 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440