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 1cbk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MITAYIALGS NLNTPVEQLH AALKAISQLS NTHLVTTSSF YKSKPLGPQD DATA SEQUENCE QPDYVNAVAK IETELSPLKL LDELQRIENE QGRVRLRRWG ERTLDLDILL DATA SEQUENCE YGNEIIQNER LTIPHYDMHN REFVIVPLFE IASDLVLPNS QIITELVKQF DATA SEQUENCE ADHKMIKLNP 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 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 I N 0.537 121.022 120.570 -0.143 0.000 2.530 2 I HA 0.526 4.696 4.170 0.000 0.000 0.297 2 I C -0.259 175.699 176.117 -0.264 0.000 1.011 2 I CA -0.145 61.002 61.300 -0.254 0.000 1.107 2 I CB 2.426 40.108 38.000 -0.530 0.000 1.285 2 I HN 0.615 nan 8.210 nan 0.000 0.436 3 T N 5.540 119.956 114.554 -0.231 0.000 2.729 3 T HA 0.715 5.065 4.350 0.000 0.000 0.296 3 T C -0.116 174.402 174.700 -0.302 0.000 0.928 3 T CA -0.415 61.539 62.100 -0.243 0.000 1.045 3 T CB 0.556 69.325 68.868 -0.165 0.000 0.902 3 T HN 0.660 nan 8.240 nan 0.000 0.500 4 A N 3.662 126.273 122.820 -0.348 0.000 2.380 4 A HA 0.817 5.137 4.320 0.000 0.000 0.315 4 A C -1.565 175.799 177.584 -0.368 0.000 1.101 4 A CA -0.772 51.128 52.037 -0.228 0.000 0.771 4 A CB 1.066 20.002 19.000 -0.106 0.000 1.287 4 A HN 0.783 nan 8.150 nan 0.000 0.436 5 Y N 0.294 120.600 120.300 0.010 0.000 2.364 5 Y HA 0.631 5.182 4.550 0.000 0.000 0.340 5 Y C -0.115 175.800 175.900 0.025 0.000 0.975 5 Y CA -0.352 57.756 58.100 0.013 0.000 1.089 5 Y CB 1.936 40.401 38.460 0.007 0.000 1.192 5 Y HN 0.478 nan 8.280 nan 0.000 0.454 6 I N 2.919 123.577 120.570 0.147 0.000 2.436 6 I HA 0.625 4.796 4.170 0.000 0.000 0.289 6 I C -0.407 175.762 176.117 0.086 0.000 1.010 6 I CA -0.951 60.405 61.300 0.094 0.000 1.098 6 I CB 1.729 39.760 38.000 0.051 0.000 1.266 6 I HN 0.695 nan 8.210 nan 0.000 0.434 7 A N 7.309 130.168 122.820 0.065 0.000 2.310 7 A HA 0.854 5.175 4.320 0.000 0.000 0.299 7 A C -0.872 176.728 177.584 0.026 0.000 1.147 7 A CA -0.261 51.805 52.037 0.048 0.000 0.818 7 A CB 0.509 19.534 19.000 0.042 0.000 1.096 7 A HN 0.600 nan 8.150 nan 0.000 0.495 8 L N 1.576 122.803 121.223 0.007 0.000 2.385 8 L HA 0.762 5.103 4.340 0.000 0.000 0.273 8 L C 0.433 177.272 176.870 -0.051 0.000 0.990 8 L CA 0.095 54.912 54.840 -0.038 0.000 0.821 8 L CB 2.409 44.414 42.059 -0.089 0.000 1.279 8 L HN 0.881 nan 8.230 nan 0.000 0.412 9 G N 0.266 109.044 108.800 -0.037 0.000 2.706 9 G HA2 0.679 4.639 3.960 0.000 0.000 0.297 9 G HA3 0.679 4.639 3.960 0.000 0.000 0.297 9 G C -1.775 173.152 174.900 0.045 0.000 1.403 9 G CA -0.527 44.574 45.100 0.001 0.000 0.954 9 G HN 0.502 nan 8.290 nan 0.000 0.500 10 S N -0.141 115.604 115.700 0.076 0.000 2.542 10 S HA 0.510 4.980 4.470 0.000 0.000 0.276 10 S C -0.685 173.755 174.600 -0.267 0.000 1.148 10 S CA -0.491 57.676 58.200 -0.056 0.000 0.886 10 S CB 1.394 64.533 63.200 -0.102 0.000 1.109 10 S HN 1.187 nan 8.310 nan 0.000 0.458 11 N N 4.216 122.623 118.700 -0.489 0.000 2.232 11 N HA 0.285 5.026 4.740 0.000 0.000 0.240 11 N C -0.838 174.466 175.510 -0.343 0.000 1.307 11 N CA -0.154 52.525 53.050 -0.617 0.000 0.859 11 N CB -0.084 37.612 38.487 -1.317 0.000 1.260 11 N HN 0.498 nan 8.380 nan 0.000 0.501 12 L N -0.071 121.020 121.223 -0.220 0.000 2.376 12 L HA 0.428 4.768 4.340 0.000 0.000 0.258 12 L C 0.242 177.059 176.870 -0.089 0.000 1.013 12 L CA -0.939 53.820 54.840 -0.136 0.000 0.822 12 L CB 2.062 44.055 42.059 -0.110 0.000 1.388 12 L HN 0.145 nan 8.230 nan 0.000 0.413 13 N N 1.589 120.251 118.700 -0.063 0.000 2.714 13 N HA -0.184 4.556 4.740 0.000 0.000 0.252 13 N C -0.878 174.613 175.510 -0.031 0.000 1.014 13 N CA 0.761 53.787 53.050 -0.040 0.000 0.735 13 N CB -0.381 38.087 38.487 -0.033 0.000 0.924 13 N HN 0.888 nan 8.380 nan 0.000 0.540 14 T N -2.517 112.017 114.554 -0.033 0.000 3.245 14 T HA -0.090 4.260 4.350 0.000 0.000 0.434 14 T C -1.722 172.964 174.700 -0.023 0.000 0.770 14 T CA 0.109 62.199 62.100 -0.016 0.000 2.278 14 T CB -0.607 68.266 68.868 0.008 0.000 1.692 14 T HN 0.305 nan 8.240 nan 0.000 0.677 15 P HA -0.140 nan 4.420 nan 0.000 0.216 15 P C 1.784 179.038 177.300 -0.076 0.000 1.154 15 P CA 0.714 63.764 63.100 -0.083 0.000 0.865 15 P CB 0.090 31.726 31.700 -0.108 0.000 0.789 16 V N 0.045 119.956 119.914 -0.005 0.000 2.332 16 V HA -0.264 3.856 4.120 0.000 0.000 0.248 16 V C 2.243 178.393 176.094 0.094 0.000 1.055 16 V CA 1.927 64.270 62.300 0.072 0.000 1.038 16 V CB -1.158 30.775 31.823 0.183 0.000 0.651 16 V HN 0.221 nan 8.190 nan 0.000 0.450 17 E N -0.701 119.571 120.200 0.119 0.000 2.107 17 E HA -0.189 4.162 4.350 0.000 0.000 0.191 17 E C 2.383 179.035 176.600 0.087 0.000 0.982 17 E CA 0.786 57.281 56.400 0.159 0.000 0.809 17 E CB -0.133 29.631 29.700 0.107 0.000 0.756 17 E HN 0.575 nan 8.360 nan 0.000 0.459 18 Q N 0.336 120.143 119.800 0.012 0.000 2.084 18 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 18 Q C 2.288 178.262 176.000 -0.043 0.000 0.978 18 Q CA 0.974 56.766 55.803 -0.018 0.000 0.844 18 Q CB -0.208 28.501 28.738 -0.049 0.000 0.898 18 Q HN 0.236 nan 8.270 nan 0.000 0.426 19 L N 0.105 121.251 121.223 -0.128 0.000 2.056 19 L HA -0.155 4.186 4.340 0.000 0.000 0.207 19 L C 2.341 179.180 176.870 -0.053 0.000 1.078 19 L CA 1.602 56.304 54.840 -0.230 0.000 0.749 19 L CB -0.843 40.811 42.059 -0.676 0.000 0.901 19 L HN 0.281 nan 8.230 nan 0.000 0.433 20 H N -0.927 118.233 119.070 0.150 0.000 2.353 20 H HA -0.009 4.547 4.556 0.000 0.000 0.300 20 H C 2.134 177.512 175.328 0.083 0.000 1.090 20 H CA 1.377 57.526 56.048 0.167 0.000 1.327 20 H CB -0.289 29.563 29.762 0.150 0.000 1.383 20 H HN 0.344 nan 8.280 nan 0.000 0.508 21 A N 1.003 123.928 122.820 0.174 0.000 1.902 21 A HA -0.077 4.244 4.320 0.000 0.000 0.217 21 A C 2.695 180.318 177.584 0.065 0.000 1.181 21 A CA 1.740 53.835 52.037 0.097 0.000 0.623 21 A CB -0.771 18.268 19.000 0.064 0.000 0.818 21 A HN 0.436 nan 8.150 nan 0.000 0.443 22 A N -0.246 122.601 122.820 0.046 0.000 1.873 22 A HA -0.023 4.298 4.320 0.000 0.000 0.215 22 A C 2.158 179.764 177.584 0.037 0.000 1.186 22 A CA 1.461 53.513 52.037 0.024 0.000 0.616 22 A CB -0.644 18.352 19.000 -0.006 0.000 0.823 22 A HN 0.454 nan 8.150 nan 0.000 0.442 23 L N -0.536 120.725 121.223 0.063 0.000 2.079 23 L HA -0.221 4.119 4.340 0.000 0.000 0.210 23 L C 2.615 179.524 176.870 0.065 0.000 1.081 23 L CA 1.988 56.874 54.840 0.077 0.000 0.752 23 L CB -0.342 41.803 42.059 0.144 0.000 0.896 23 L HN 0.528 nan 8.230 nan 0.000 0.433 24 K N 0.339 120.785 120.400 0.077 0.000 2.057 24 K HA -0.156 4.165 4.320 0.000 0.000 0.206 24 K C 2.131 178.752 176.600 0.035 0.000 1.050 24 K CA 1.301 57.620 56.287 0.054 0.000 0.935 24 K CB -0.122 32.412 32.500 0.058 0.000 0.715 24 K HN 0.221 nan 8.250 nan 0.000 0.439 25 A N 1.175 124.015 122.820 0.033 0.000 1.933 25 A HA -0.100 4.220 4.320 0.000 0.000 0.218 25 A C 2.107 179.702 177.584 0.018 0.000 1.175 25 A CA 1.458 53.509 52.037 0.023 0.000 0.628 25 A CB -0.577 18.435 19.000 0.021 0.000 0.814 25 A HN 0.375 nan 8.150 nan 0.000 0.444 26 I N 0.566 121.146 120.570 0.017 0.000 2.226 26 I HA -0.250 3.921 4.170 0.000 0.000 0.245 26 I C 2.876 178.993 176.117 0.001 0.000 1.100 26 I CA 1.608 62.913 61.300 0.009 0.000 1.374 26 I CB -0.255 37.749 38.000 0.007 0.000 1.057 26 I HN 0.520 nan 8.210 nan 0.000 0.413 27 S N 0.265 115.964 115.700 -0.002 0.000 2.419 27 S HA -0.227 4.244 4.470 0.000 0.000 0.233 27 S C 1.773 176.378 174.600 0.009 0.000 1.016 27 S CA 1.013 59.204 58.200 -0.014 0.000 0.974 27 S CB -0.383 62.809 63.200 -0.013 0.000 0.786 27 S HN 0.539 nan 8.310 nan 0.000 0.492 28 Q N 0.337 120.146 119.800 0.016 0.000 2.360 28 Q HA 0.361 4.701 4.340 0.000 0.000 0.202 28 Q C -0.122 175.891 176.000 0.021 0.000 0.915 28 Q CA -0.213 55.603 55.803 0.021 0.000 0.943 28 Q CB 0.004 28.754 28.738 0.019 0.000 1.064 28 Q HN 0.565 nan 8.270 nan 0.000 0.511 29 L N 1.137 122.373 121.223 0.020 0.000 2.461 29 L HA 0.049 4.389 4.340 0.000 0.000 0.272 29 L C 0.458 177.344 176.870 0.026 0.000 1.197 29 L CA -0.193 54.660 54.840 0.022 0.000 0.836 29 L CB 0.634 42.706 42.059 0.021 0.000 1.105 29 L HN 0.003 nan 8.230 nan 0.000 0.477 30 S N 2.076 117.790 115.700 0.024 0.000 2.572 30 S HA 0.021 4.491 4.470 0.000 0.000 0.279 30 S C 0.660 175.277 174.600 0.029 0.000 1.341 30 S CA -0.429 57.786 58.200 0.025 0.000 1.043 30 S CB 0.288 63.500 63.200 0.021 0.000 0.887 30 S HN 0.786 nan 8.310 nan 0.000 0.516 31 N N 0.448 119.165 118.700 0.029 0.000 2.693 31 N HA -0.146 4.594 4.740 0.000 0.000 0.249 31 N C -0.655 174.877 175.510 0.037 0.000 1.119 31 N CA 1.289 54.358 53.050 0.030 0.000 0.717 31 N CB -1.545 36.959 38.487 0.029 0.000 1.071 31 N HN 0.608 nan 8.380 nan 0.000 0.555 32 T N -0.573 114.008 114.554 0.046 0.000 2.912 32 T HA 0.374 4.724 4.350 0.000 0.000 0.299 32 T C -0.952 173.803 174.700 0.092 0.000 1.052 32 T CA -0.561 61.569 62.100 0.050 0.000 0.996 32 T CB 2.554 71.440 68.868 0.029 0.000 1.070 32 T HN 0.301 nan 8.240 nan 0.000 0.465 33 H N 1.666 120.722 119.070 -0.023 0.000 2.744 33 H HA 0.613 5.169 4.556 0.000 0.000 0.339 33 H C -1.283 174.027 175.328 -0.030 0.000 1.004 33 H CA -0.938 55.096 56.048 -0.022 0.000 1.257 33 H CB 0.854 30.600 29.762 -0.026 0.000 1.552 33 H HN 0.436 nan 8.280 nan 0.000 0.522 34 L N 6.890 127.801 121.223 -0.520 0.000 2.325 34 L HA 0.200 4.540 4.340 0.000 0.000 0.284 34 L C -0.151 176.355 176.870 -0.607 0.000 1.089 34 L CA 0.269 54.868 54.840 -0.401 0.000 0.836 34 L CB 0.095 42.029 42.059 -0.208 0.000 1.184 34 L HN 0.721 nan 8.230 nan 0.000 0.444 35 V N 3.458 123.149 119.914 -0.372 0.000 2.302 35 V HA 0.050 4.171 4.120 0.000 0.000 0.243 35 V C 0.847 176.888 176.094 -0.088 0.000 1.036 35 V CA 1.832 64.020 62.300 -0.186 0.000 1.020 35 V CB -0.576 31.206 31.823 -0.067 0.000 0.657 35 V HN 0.932 nan 8.190 nan 0.000 0.453 36 T N -1.811 112.706 114.554 -0.061 0.000 2.769 36 T HA 0.501 4.851 4.350 0.000 0.000 0.306 36 T C -0.878 173.836 174.700 0.024 0.000 1.400 36 T CA -0.473 61.623 62.100 -0.006 0.000 1.007 36 T CB 2.189 71.071 68.868 0.024 0.000 1.392 36 T HN 0.135 nan 8.240 nan 0.000 0.500 37 T N 1.582 116.172 114.554 0.060 0.000 2.909 37 T HA 0.700 5.051 4.350 0.000 0.000 0.299 37 T C 0.282 175.062 174.700 0.134 0.000 1.073 37 T CA -0.823 61.346 62.100 0.114 0.000 0.999 37 T CB 1.713 70.672 68.868 0.152 0.000 1.098 37 T HN 0.896 nan 8.240 nan 0.000 0.477 38 S N 1.572 117.384 115.700 0.187 0.000 2.641 38 S HA 0.550 5.020 4.470 0.000 0.000 0.261 38 S C 0.554 175.296 174.600 0.236 0.000 1.257 38 S CA -0.716 57.611 58.200 0.213 0.000 0.983 38 S CB 0.310 63.672 63.200 0.271 0.000 0.990 38 S HN 0.588 nan 8.310 nan 0.000 0.572 39 S N 0.193 116.016 115.700 0.205 0.000 2.617 39 S HA 0.450 4.920 4.470 0.000 0.000 0.259 39 S C -0.538 174.217 174.600 0.258 0.000 1.301 39 S CA -0.302 57.916 58.200 0.031 0.000 0.984 39 S CB -0.257 62.816 63.200 -0.213 0.000 0.954 39 S HN 0.494 nan 8.310 nan 0.000 0.572 40 F N 0.967 120.810 119.950 -0.178 0.000 2.404 40 F HA 0.470 4.997 4.527 0.000 0.000 0.339 40 F C -0.297 175.351 175.800 -0.253 0.000 1.105 40 F CA -1.504 56.442 58.000 -0.090 0.000 1.087 40 F CB 0.268 39.216 39.000 -0.088 0.000 1.143 40 F HN 0.384 nan 8.300 nan 0.000 0.491 41 Y N 1.234 121.639 120.300 0.176 0.000 2.393 41 Y HA 0.359 4.909 4.550 0.001 0.000 0.341 41 Y C 0.142 176.088 175.900 0.076 0.000 0.988 41 Y CA -1.046 57.121 58.100 0.112 0.000 1.078 41 Y CB 1.862 40.364 38.460 0.069 0.000 1.203 41 Y HN 0.405 nan 8.280 nan 0.000 0.453 42 K N 2.774 123.294 120.400 0.200 0.000 2.234 42 K HA 0.572 4.892 4.320 0.000 0.000 0.277 42 K C -0.750 175.939 176.600 0.149 0.000 1.038 42 K CA -0.249 56.118 56.287 0.134 0.000 0.888 42 K CB 0.560 33.116 32.500 0.094 0.000 1.091 42 K HN 0.814 nan 8.250 nan 0.000 0.467 43 S N 2.882 118.649 115.700 0.111 0.000 2.599 43 S HA 0.435 4.906 4.470 0.000 0.000 0.287 43 S C -0.794 173.850 174.600 0.074 0.000 1.105 43 S CA -1.166 57.092 58.200 0.098 0.000 0.899 43 S CB 1.519 64.762 63.200 0.072 0.000 1.100 43 S HN 0.488 nan 8.310 nan 0.000 0.482 44 K N 1.274 121.722 120.400 0.081 0.000 2.382 44 K HA 0.288 4.609 4.320 0.000 0.000 0.275 44 K C -2.558 174.072 176.600 0.051 0.000 1.009 44 K CA -1.351 54.981 56.287 0.074 0.000 0.970 44 K CB -0.104 32.441 32.500 0.075 0.000 0.934 44 K HN 0.406 nan 8.250 nan 0.000 0.479 45 P HA -0.021 nan 4.420 nan 0.000 0.268 45 P C -0.942 176.362 177.300 0.006 0.000 1.205 45 P CA -0.342 62.809 63.100 0.084 0.000 0.771 45 P CB 0.414 32.227 31.700 0.189 0.000 0.858 46 L N 3.658 124.839 121.223 -0.070 0.000 2.259 46 L HA 0.675 5.015 4.340 0.000 0.000 0.288 46 L C 0.535 177.410 176.870 0.008 0.000 1.051 46 L CA 0.824 55.672 54.840 0.015 0.000 0.824 46 L CB -0.496 41.653 42.059 0.149 0.000 1.206 46 L HN 0.721 nan 8.230 nan 0.000 0.429 47 G N 4.415 113.179 108.800 -0.060 0.000 2.250 47 G HA2 -0.037 3.923 3.960 0.000 0.000 0.252 47 G HA3 -0.037 3.923 3.960 0.000 0.000 0.252 47 G C -3.048 171.832 174.900 -0.033 0.000 1.325 47 G CA -0.685 44.360 45.100 -0.091 0.000 1.091 47 G HN 0.456 nan 8.290 nan 0.000 0.476 48 P HA 0.231 nan 4.420 nan 0.000 0.265 48 P C 0.261 177.585 177.300 0.041 0.000 1.187 48 P CA 0.200 63.317 63.100 0.028 0.000 0.766 48 P CB 0.580 32.318 31.700 0.064 0.000 0.820 49 Q N 1.294 121.108 119.800 0.024 0.000 2.425 49 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 49 Q C 0.206 176.223 176.000 0.028 0.000 0.933 49 Q CA 0.791 56.611 55.803 0.029 0.000 0.939 49 Q CB -0.145 28.604 28.738 0.017 0.000 1.044 49 Q HN 0.587 nan 8.270 nan 0.000 0.513 50 D N 0.949 121.365 120.400 0.026 0.000 3.085 50 D HA 0.003 4.643 4.640 0.000 0.000 0.243 50 D C 0.052 176.362 176.300 0.018 0.000 1.232 50 D CA -0.091 53.920 54.000 0.019 0.000 0.913 50 D CB -0.365 40.444 40.800 0.016 0.000 1.108 50 D HN 0.225 nan 8.370 nan 0.000 0.468 51 Q N -1.646 118.165 119.800 0.019 0.000 2.462 51 Q HA 0.624 4.964 4.340 0.000 0.000 0.285 51 Q C -3.228 172.755 176.000 -0.028 0.000 1.035 51 Q CA -2.099 53.702 55.803 -0.002 0.000 0.799 51 Q CB 1.448 30.204 28.738 0.029 0.000 1.452 51 Q HN -0.218 nan 8.270 nan 0.000 0.404 52 P HA 0.097 nan 4.420 nan 0.000 0.270 52 P C -0.931 176.295 177.300 -0.123 0.000 1.223 52 P CA -0.111 62.925 63.100 -0.106 0.000 0.785 52 P CB 0.372 31.983 31.700 -0.148 0.000 0.923 53 D N 0.286 120.649 120.400 -0.061 0.000 2.399 53 D HA 0.065 4.706 4.640 0.000 0.000 0.241 53 D C -0.189 176.065 176.300 -0.076 0.000 1.133 53 D CA 0.587 54.587 54.000 -0.001 0.000 0.890 53 D CB -0.016 40.796 40.800 0.020 0.000 1.201 53 D HN 0.237 nan 8.370 nan 0.000 0.432 54 Y N -0.089 120.143 120.300 -0.114 0.000 2.354 54 Y HA 0.367 4.917 4.550 0.001 0.000 0.322 54 Y C 0.438 176.266 175.900 -0.120 0.000 1.253 54 Y CA -0.591 57.416 58.100 -0.154 0.000 1.272 54 Y CB 1.071 39.361 38.460 -0.284 0.000 1.255 54 Y HN -0.012 nan 8.280 nan 0.000 0.500 55 V N 3.239 123.163 119.914 0.017 0.000 2.384 55 V HA 0.367 4.487 4.120 0.000 0.000 0.287 55 V C -0.840 175.210 176.094 -0.073 0.000 1.020 55 V CA -0.958 61.326 62.300 -0.026 0.000 0.850 55 V CB 1.205 32.975 31.823 -0.088 0.000 0.987 55 V HN 0.772 nan 8.190 nan 0.000 0.436 56 N N 2.315 121.006 118.700 -0.014 0.000 2.292 56 N HA 0.925 5.665 4.740 0.000 0.000 0.303 56 N C -0.623 174.907 175.510 0.034 0.000 1.140 56 N CA -0.322 52.724 53.050 -0.006 0.000 0.788 56 N CB 2.321 40.859 38.487 0.084 0.000 1.361 56 N HN 0.930 nan 8.380 nan 0.000 0.489 57 A N 0.333 123.154 122.820 0.002 0.000 2.586 57 A HA 0.746 5.066 4.320 0.000 0.000 0.290 57 A C -1.810 175.822 177.584 0.079 0.000 1.086 57 A CA -0.492 51.599 52.037 0.090 0.000 0.665 57 A CB 1.040 20.026 19.000 -0.024 0.000 1.279 57 A HN 0.358 nan 8.150 nan 0.000 0.423 58 V N 0.036 120.027 119.914 0.128 0.000 2.760 58 V HA 0.769 4.889 4.120 0.000 0.000 0.309 58 V C 0.120 176.302 176.094 0.147 0.000 1.077 58 V CA -0.035 62.337 62.300 0.120 0.000 0.910 58 V CB 1.635 33.525 31.823 0.112 0.000 1.008 58 V HN 1.737 nan 8.190 nan 0.000 0.424 59 A N 3.867 126.763 122.820 0.125 0.000 2.355 59 A HA 0.838 5.158 4.320 0.000 0.000 0.324 59 A C -0.601 177.005 177.584 0.036 0.000 1.117 59 A CA -0.741 51.346 52.037 0.084 0.000 0.785 59 A CB 1.469 20.496 19.000 0.045 0.000 1.254 59 A HN 0.770 nan 8.150 nan 0.000 0.453 60 K N 2.588 122.956 120.400 -0.053 0.000 2.307 60 K HA 0.654 4.974 4.320 0.000 0.000 0.263 60 K C -0.897 175.558 176.600 -0.241 0.000 0.973 60 K CA -0.416 55.695 56.287 -0.294 0.000 0.846 60 K CB 0.605 32.969 32.500 -0.227 0.000 1.100 60 K HN 0.746 nan 8.250 nan 0.000 0.438 61 I N -0.394 120.008 120.570 -0.279 0.000 3.002 61 I HA 0.549 4.719 4.170 0.000 0.000 0.310 61 I C -1.160 174.852 176.117 -0.175 0.000 1.087 61 I CA -0.982 60.207 61.300 -0.184 0.000 1.017 61 I CB 2.329 40.258 38.000 -0.118 0.000 1.226 61 I HN 0.526 nan 8.210 nan 0.000 0.443 62 E N 1.556 121.706 120.200 -0.082 0.000 2.191 62 E HA 0.547 4.897 4.350 0.000 0.000 0.263 62 E C -1.180 175.404 176.600 -0.027 0.000 0.881 62 E CA -0.575 55.792 56.400 -0.056 0.000 0.757 62 E CB 2.382 32.093 29.700 0.018 0.000 1.147 62 E HN 0.700 nan 8.360 nan 0.000 0.414 63 T N 1.411 115.931 114.554 -0.057 0.000 2.864 63 T HA 0.270 4.620 4.350 0.000 0.000 0.299 63 T C -0.422 174.275 174.700 -0.005 0.000 1.166 63 T CA -0.430 61.663 62.100 -0.013 0.000 1.007 63 T CB 1.469 70.344 68.868 0.013 0.000 1.219 63 T HN 0.478 nan 8.240 nan 0.000 0.506 64 E N 1.311 121.530 120.200 0.031 0.000 2.583 64 E HA 0.299 4.650 4.350 0.000 0.000 0.213 64 E C -0.111 176.537 176.600 0.082 0.000 0.989 64 E CA -0.109 56.318 56.400 0.046 0.000 0.991 64 E CB 0.511 30.229 29.700 0.030 0.000 1.040 64 E HN 0.470 nan 8.360 nan 0.000 0.481 65 L N 2.179 123.463 121.223 0.101 0.000 2.397 65 L HA 0.140 4.480 4.340 0.000 0.000 0.271 65 L C 0.955 177.930 176.870 0.175 0.000 1.148 65 L CA -0.439 54.466 54.840 0.107 0.000 0.825 65 L CB 0.807 42.921 42.059 0.091 0.000 1.117 65 L HN 0.072 nan 8.230 nan 0.000 0.456 66 S N 2.289 118.046 115.700 0.093 0.000 2.596 66 S HA 0.177 4.647 4.470 0.000 0.000 0.260 66 S C -1.874 172.659 174.600 -0.112 0.000 1.336 66 S CA -1.036 57.181 58.200 0.029 0.000 0.993 66 S CB 0.638 63.826 63.200 -0.019 0.000 0.923 66 S HN 0.425 nan 8.310 nan 0.000 0.567 67 P HA -0.063 nan 4.420 nan 0.000 0.215 67 P C 1.410 178.583 177.300 -0.213 0.000 1.157 67 P CA 1.130 63.886 63.100 -0.574 0.000 0.868 67 P CB -0.063 31.225 31.700 -0.687 0.000 0.788 68 L N -0.909 120.225 121.223 -0.149 0.000 2.156 68 L HA -0.090 4.250 4.340 0.000 0.000 0.208 68 L C 2.518 179.363 176.870 -0.042 0.000 1.095 68 L CA 1.278 56.070 54.840 -0.079 0.000 0.770 68 L CB -0.560 41.460 42.059 -0.064 0.000 0.914 68 L HN -0.048 nan 8.230 nan 0.000 0.439 69 K N 0.339 120.720 120.400 -0.031 0.000 2.155 69 K HA -0.181 4.139 4.320 0.000 0.000 0.203 69 K C 2.123 178.730 176.600 0.011 0.000 1.052 69 K CA 0.836 57.121 56.287 -0.004 0.000 0.948 69 K CB 0.094 32.599 32.500 0.009 0.000 0.728 69 K HN 0.076 nan 8.250 nan 0.000 0.448 70 L N 1.345 122.581 121.223 0.021 0.000 2.027 70 L HA -0.109 4.232 4.340 0.000 0.000 0.206 70 L C 2.015 178.900 176.870 0.025 0.000 1.074 70 L CA 1.335 56.202 54.840 0.046 0.000 0.745 70 L CB -0.708 41.413 42.059 0.103 0.000 0.898 70 L HN 0.222 nan 8.230 nan 0.000 0.433 71 L N -0.110 121.115 121.223 0.004 0.000 2.012 71 L HA -0.245 4.095 4.340 0.000 0.000 0.210 71 L C 2.092 178.962 176.870 -0.000 0.000 1.073 71 L CA 2.089 56.929 54.840 -0.001 0.000 0.748 71 L CB -1.127 40.922 42.059 -0.018 0.000 0.891 71 L HN 0.330 nan 8.230 nan 0.000 0.431 72 D N -0.475 119.923 120.400 -0.003 0.000 2.123 72 D HA -0.177 4.463 4.640 0.000 0.000 0.196 72 D C 2.125 178.427 176.300 0.004 0.000 0.992 72 D CA 1.266 55.265 54.000 -0.002 0.000 0.833 72 D CB -0.055 40.744 40.800 -0.002 0.000 0.954 72 D HN 0.442 nan 8.370 nan 0.000 0.455 73 E N 0.246 120.452 120.200 0.009 0.000 2.106 73 E HA -0.061 4.290 4.350 0.000 0.000 0.192 73 E C 2.517 179.124 176.600 0.012 0.000 0.984 73 E CA 0.205 56.613 56.400 0.012 0.000 0.806 73 E CB -0.247 29.464 29.700 0.019 0.000 0.750 73 E HN 0.369 nan 8.360 nan 0.000 0.458 74 L N 0.642 121.873 121.223 0.013 0.000 2.093 74 L HA -0.183 4.157 4.340 0.000 0.000 0.208 74 L C 2.559 179.432 176.870 0.005 0.000 1.085 74 L CA 1.104 55.951 54.840 0.011 0.000 0.755 74 L CB -0.343 41.725 42.059 0.016 0.000 0.904 74 L HN 0.113 nan 8.230 nan 0.000 0.435 75 Q N -0.463 119.339 119.800 0.002 0.000 2.167 75 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 75 Q C 2.265 178.264 176.000 -0.001 0.000 0.970 75 Q CA 1.082 56.884 55.803 -0.002 0.000 0.855 75 Q CB -0.121 28.614 28.738 -0.005 0.000 0.911 75 Q HN 0.382 nan 8.270 nan 0.000 0.438 76 R N 0.968 121.469 120.500 0.001 0.000 2.096 76 R HA -0.120 4.220 4.340 0.000 0.000 0.235 76 R C 2.023 178.325 176.300 0.003 0.000 1.127 76 R CA 1.056 57.157 56.100 0.002 0.000 0.968 76 R CB -0.137 30.165 30.300 0.004 0.000 0.861 76 R HN 0.226 nan 8.270 nan 0.000 0.440 77 I N 0.886 121.459 120.570 0.005 0.000 2.179 77 I HA -0.246 3.924 4.170 0.000 0.000 0.242 77 I C 2.120 178.239 176.117 0.002 0.000 1.088 77 I CA 1.538 62.842 61.300 0.006 0.000 1.357 77 I CB -0.261 37.744 38.000 0.008 0.000 1.051 77 I HN 0.314 nan 8.210 nan 0.000 0.409 78 E N 0.727 120.927 120.200 -0.000 0.000 2.058 78 E HA -0.223 4.128 4.350 0.000 0.000 0.194 78 E C 1.919 178.516 176.600 -0.004 0.000 0.997 78 E CA 1.313 57.711 56.400 -0.004 0.000 0.801 78 E CB -0.117 29.579 29.700 -0.006 0.000 0.746 78 E HN 0.467 nan 8.360 nan 0.000 0.450 79 N N 1.049 119.747 118.700 -0.003 0.000 2.084 79 N HA -0.152 4.588 4.740 0.000 0.000 0.190 79 N C 1.485 176.994 175.510 -0.002 0.000 1.030 79 N CA 1.037 54.085 53.050 -0.004 0.000 0.849 79 N CB -0.238 38.247 38.487 -0.003 0.000 1.012 79 N HN 0.236 nan 8.380 nan 0.000 0.423 80 E N 0.282 120.482 120.200 0.000 0.000 2.409 80 E HA -0.131 4.219 4.350 0.000 0.000 0.198 80 E C 1.129 177.731 176.600 0.002 0.000 1.024 80 E CA 0.344 56.745 56.400 0.002 0.000 0.861 80 E CB 0.021 29.723 29.700 0.004 0.000 0.788 80 E HN 0.408 nan 8.360 nan 0.000 0.521 81 Q N -0.206 119.595 119.800 0.001 0.000 2.204 81 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 81 Q C 0.288 176.287 176.000 -0.002 0.000 0.861 81 Q CA 0.213 56.017 55.803 0.001 0.000 0.971 81 Q CB 0.549 29.288 28.738 0.002 0.000 1.095 81 Q HN 0.265 nan 8.270 nan 0.000 0.486 82 G N 2.297 111.095 108.800 -0.003 0.000 2.338 82 G HA2 -0.355 3.606 3.960 0.000 0.000 0.296 82 G HA3 -0.355 3.606 3.960 0.000 0.000 0.296 82 G C -0.167 174.728 174.900 -0.009 0.000 1.040 82 G CA 0.561 45.658 45.100 -0.006 0.000 1.004 82 G HN 0.455 nan 8.290 nan 0.000 0.509 83 R N -0.565 119.930 120.500 -0.009 0.000 2.537 83 R HA 0.320 4.660 4.340 0.000 0.000 0.281 83 R C -0.228 176.065 176.300 -0.012 0.000 0.988 83 R CA 0.269 56.362 56.100 -0.011 0.000 1.077 83 R CB 0.328 30.622 30.300 -0.011 0.000 0.932 83 R HN 0.167 nan 8.270 nan 0.000 0.409 84 V N 5.596 125.502 119.914 -0.014 0.000 2.709 84 V HA 0.466 4.587 4.120 0.000 0.000 0.308 84 V C -0.586 175.500 176.094 -0.013 0.000 1.062 84 V CA -0.793 61.499 62.300 -0.014 0.000 0.901 84 V CB 1.905 33.719 31.823 -0.015 0.000 1.003 84 V HN 0.810 nan 8.190 nan 0.000 0.425 85 R N 3.537 124.031 120.500 -0.010 0.000 2.514 85 R HA 0.445 4.786 4.340 0.000 0.000 0.296 85 R C -0.142 176.157 176.300 -0.002 0.000 1.012 85 R CA -0.647 55.451 56.100 -0.004 0.000 0.897 85 R CB 1.747 32.042 30.300 -0.008 0.000 1.184 85 R HN 0.623 nan 8.270 nan 0.000 0.440 86 L N 4.367 125.593 121.223 0.006 0.000 2.005 86 L HA 0.069 4.409 4.340 0.000 0.000 0.207 86 L C 0.502 177.382 176.870 0.015 0.000 1.072 86 L CA 1.690 56.535 54.840 0.009 0.000 0.744 86 L CB -0.151 41.915 42.059 0.012 0.000 0.895 86 L HN 0.759 nan 8.230 nan 0.000 0.433 87 R N -1.736 118.780 120.500 0.027 0.000 2.766 87 R HA 0.375 4.715 4.340 0.000 0.000 0.270 87 R C -0.720 175.601 176.300 0.034 0.000 1.035 87 R CA -1.035 55.086 56.100 0.034 0.000 0.911 87 R CB 0.735 31.070 30.300 0.058 0.000 1.243 87 R HN -0.095 nan 8.270 nan 0.000 0.460 88 R N 0.305 120.819 120.500 0.023 0.000 2.522 88 R HA -0.015 4.325 4.340 0.000 0.000 0.284 88 R C -0.512 175.865 176.300 0.128 0.000 1.032 88 R CA 1.018 57.082 56.100 -0.059 0.000 1.049 88 R CB 0.058 30.303 30.300 -0.092 0.000 0.956 88 R HN 0.767 nan 8.270 nan 0.000 0.422 89 W N 0.152 121.464 121.300 0.020 0.000 2.589 89 W HA -0.239 4.421 4.660 0.000 0.000 0.272 89 W C 0.705 177.252 176.519 0.047 0.000 1.060 89 W CA 0.435 57.793 57.345 0.021 0.000 0.533 89 W CB -1.800 27.670 29.460 0.017 0.000 2.084 89 W HN 0.764 nan 8.180 nan 0.000 1.371 90 G N 0.724 109.659 108.800 0.226 0.000 2.568 90 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 90 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 90 G C 0.259 175.261 174.900 0.171 0.000 1.347 90 G CA -0.271 44.935 45.100 0.178 0.000 1.039 90 G HN 0.117 nan 8.290 nan 0.000 0.523 91 E N -0.129 120.126 120.200 0.091 0.000 2.442 91 E HA 0.149 4.499 4.350 0.000 0.000 0.262 91 E C -0.125 176.478 176.600 0.005 0.000 1.004 91 E CA 0.254 56.656 56.400 0.003 0.000 0.928 91 E CB 0.694 30.352 29.700 -0.070 0.000 0.937 91 E HN 0.685 nan 8.360 nan 0.000 0.446 92 R N 0.240 120.720 120.500 -0.034 0.000 2.643 92 R HA 0.281 4.621 4.340 0.000 0.000 0.269 92 R C 0.317 176.584 176.300 -0.054 0.000 1.037 92 R CA -0.363 55.730 56.100 -0.012 0.000 0.894 92 R CB 0.548 30.878 30.300 0.049 0.000 1.238 92 R HN 0.557 nan 8.270 nan 0.000 0.459 93 T N -0.952 113.577 114.554 -0.042 0.000 2.985 93 T HA 0.098 4.448 4.350 0.000 0.000 0.266 93 T C 0.672 175.347 174.700 -0.041 0.000 1.076 93 T CA 0.644 62.713 62.100 -0.051 0.000 1.135 93 T CB -0.049 68.797 68.868 -0.036 0.000 0.890 93 T HN 0.430 nan 8.240 nan 0.000 0.480 94 L N 0.061 121.272 121.223 -0.020 0.000 2.643 94 L HA 0.624 4.964 4.340 0.000 0.000 0.257 94 L C -2.629 174.240 176.870 -0.002 0.000 0.922 94 L CA -0.530 54.300 54.840 -0.016 0.000 0.909 94 L CB 2.519 44.564 42.059 -0.022 0.000 1.424 94 L HN -0.127 nan 8.230 nan 0.000 0.422 95 D N 3.865 124.266 120.400 0.002 0.000 2.788 95 D HA 0.623 5.264 4.640 0.000 0.000 0.247 95 D C -1.357 174.939 176.300 -0.006 0.000 1.236 95 D CA 0.147 54.146 54.000 -0.001 0.000 0.898 95 D CB 2.168 42.971 40.800 0.005 0.000 1.401 95 D HN 0.521 nan 8.370 nan 0.000 0.549 96 L N 2.839 124.059 121.223 -0.005 0.000 2.319 96 L HA 0.508 4.848 4.340 0.000 0.000 0.281 96 L C -0.652 176.222 176.870 0.007 0.000 1.005 96 L CA -0.755 54.086 54.840 0.002 0.000 0.828 96 L CB 1.621 43.682 42.059 0.004 0.000 1.227 96 L HN 0.155 nan 8.230 nan 0.000 0.415 97 D N 4.391 124.801 120.400 0.016 0.000 2.649 97 D HA 0.420 5.061 4.640 0.000 0.000 0.249 97 D C -0.170 176.156 176.300 0.045 0.000 1.112 97 D CA -0.353 53.659 54.000 0.020 0.000 0.850 97 D CB 3.111 43.914 40.800 0.004 0.000 1.399 97 D HN 0.298 nan 8.370 nan 0.000 0.503 98 I N 2.950 123.553 120.570 0.056 0.000 2.421 98 I HA 0.018 4.188 4.170 0.000 0.000 0.291 98 I C 1.691 177.866 176.117 0.097 0.000 1.089 98 I CA -0.126 61.227 61.300 0.089 0.000 1.354 98 I CB 0.687 38.745 38.000 0.097 0.000 1.413 98 I HN 0.266 nan 8.210 nan 0.000 0.513 99 L N 6.674 127.967 121.223 0.116 0.000 2.102 99 L HA 0.153 4.493 4.340 0.000 0.000 0.202 99 L C 0.376 177.324 176.870 0.129 0.000 1.076 99 L CA 1.031 55.936 54.840 0.109 0.000 0.761 99 L CB -0.056 42.064 42.059 0.101 0.000 0.921 99 L HN 0.462 nan 8.230 nan 0.000 0.444 100 L N -2.069 119.266 121.223 0.187 0.000 2.434 100 L HA 0.339 4.679 4.340 0.000 0.000 0.260 100 L C -1.564 175.453 176.870 0.246 0.000 0.983 100 L CA -0.667 54.296 54.840 0.205 0.000 0.820 100 L CB 2.538 44.730 42.059 0.222 0.000 1.361 100 L HN -0.174 nan 8.230 nan 0.000 0.410 101 Y N 1.969 122.322 120.300 0.088 0.000 2.594 101 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 101 Y C 0.579 176.515 175.900 0.060 0.000 1.019 101 Y CA 0.379 58.515 58.100 0.059 0.000 1.306 101 Y CB 1.040 39.524 38.460 0.040 0.000 1.094 101 Y HN 0.823 nan 8.280 nan 0.000 0.534 102 G N 4.176 112.903 108.800 -0.121 0.000 2.566 102 G HA2 -0.402 3.558 3.960 0.000 0.000 0.280 102 G HA3 -0.402 3.558 3.960 0.000 0.000 0.280 102 G C 0.404 175.343 174.900 0.064 0.000 1.225 102 G CA 0.488 45.554 45.100 -0.057 0.000 0.966 102 G HN 0.603 nan 8.290 nan 0.000 0.560 103 N N 2.076 120.819 118.700 0.072 0.000 2.273 103 N HA 0.188 4.928 4.740 0.000 0.000 0.231 103 N C 0.287 175.859 175.510 0.103 0.000 1.134 103 N CA 0.443 53.543 53.050 0.084 0.000 0.856 103 N CB 0.121 38.647 38.487 0.064 0.000 1.068 103 N HN 0.637 nan 8.380 nan 0.000 0.510 104 E N 0.042 120.327 120.200 0.142 0.000 2.373 104 E HA 0.240 4.590 4.350 0.000 0.000 0.263 104 E C -0.121 176.553 176.600 0.124 0.000 1.073 104 E CA -0.018 56.471 56.400 0.149 0.000 0.894 104 E CB 1.645 31.479 29.700 0.223 0.000 1.008 104 E HN 0.149 nan 8.360 nan 0.000 0.420 105 I N 3.587 124.213 120.570 0.093 0.000 2.411 105 I HA 0.308 4.478 4.170 0.000 0.000 0.284 105 I C -0.629 175.518 176.117 0.051 0.000 1.012 105 I CA -0.346 61.002 61.300 0.080 0.000 1.119 105 I CB 0.783 38.836 38.000 0.088 0.000 1.261 105 I HN 0.263 nan 8.210 nan 0.000 0.448 106 I N 6.460 127.050 120.570 0.034 0.000 2.410 106 I HA 0.331 4.501 4.170 0.000 0.000 0.286 106 I C -0.619 175.497 176.117 -0.002 0.000 1.009 106 I CA -0.531 60.769 61.300 -0.000 0.000 1.111 106 I CB 1.440 39.415 38.000 -0.042 0.000 1.262 106 I HN 0.429 nan 8.210 nan 0.000 0.443 107 Q N 7.295 127.092 119.800 -0.004 0.000 2.695 107 Q HA 0.388 4.728 4.340 0.000 0.000 0.246 107 Q C -1.185 174.807 176.000 -0.015 0.000 0.961 107 Q CA -0.366 55.432 55.803 -0.009 0.000 0.708 107 Q CB 1.870 30.608 28.738 -0.000 0.000 1.282 107 Q HN 0.863 nan 8.270 nan 0.000 0.482 108 N N -1.042 117.646 118.700 -0.020 0.000 3.379 108 N HA 0.312 5.053 4.740 0.000 0.000 0.350 108 N C 0.229 175.728 175.510 -0.019 0.000 1.553 108 N CA -0.630 52.408 53.050 -0.020 0.000 0.712 108 N CB 0.928 39.401 38.487 -0.023 0.000 1.880 108 N HN 0.022 nan 8.380 nan 0.000 0.648 109 E N -0.164 120.026 120.200 -0.018 0.000 2.204 109 E HA -0.028 4.322 4.350 0.000 0.000 0.194 109 E C 1.333 177.924 176.600 -0.016 0.000 0.989 109 E CA 1.062 57.453 56.400 -0.016 0.000 0.824 109 E CB 0.102 29.793 29.700 -0.015 0.000 0.756 109 E HN 0.364 nan 8.360 nan 0.000 0.477 110 R N -0.636 119.853 120.500 -0.019 0.000 2.344 110 R HA 0.280 4.621 4.340 0.000 0.000 0.209 110 R C 0.150 176.441 176.300 -0.016 0.000 0.886 110 R CA 0.053 56.142 56.100 -0.018 0.000 1.040 110 R CB 0.800 31.086 30.300 -0.023 0.000 1.114 110 R HN 0.000 nan 8.270 nan 0.000 0.547 111 L N 0.096 121.307 121.223 -0.019 0.000 2.370 111 L HA 0.475 4.815 4.340 0.000 0.000 0.266 111 L C -0.691 176.174 176.870 -0.009 0.000 1.002 111 L CA -0.673 54.158 54.840 -0.015 0.000 0.818 111 L CB 2.691 44.728 42.059 -0.037 0.000 1.325 111 L HN -0.164 nan 8.230 nan 0.000 0.418 112 T N 2.976 117.535 114.554 0.008 0.000 3.135 112 T HA 0.552 4.902 4.350 0.000 0.000 0.357 112 T C -0.511 174.194 174.700 0.010 0.000 1.112 112 T CA -0.139 61.956 62.100 -0.008 0.000 1.290 112 T CB 0.171 69.023 68.868 -0.026 0.000 1.018 112 T HN 0.243 nan 8.240 nan 0.000 0.527 113 I N 4.035 124.608 120.570 0.005 0.000 2.439 113 I HA 0.381 4.551 4.170 0.000 0.000 0.285 113 I C -2.572 173.550 176.117 0.008 0.000 1.021 113 I CA -2.570 58.740 61.300 0.017 0.000 1.091 113 I CB 2.777 40.809 38.000 0.054 0.000 1.242 113 I HN 0.230 nan 8.210 nan 0.000 0.439 114 P HA 0.155 nan 4.420 nan 0.000 0.276 114 P C -1.173 175.957 177.300 -0.283 0.000 1.261 114 P CA -0.278 62.703 63.100 -0.199 0.000 0.800 114 P CB 0.453 31.892 31.700 -0.436 0.000 1.066 115 H N -0.228 118.633 119.070 -0.349 0.000 2.673 115 H HA 0.275 4.831 4.556 0.000 0.000 0.293 115 H C 0.319 175.359 175.328 -0.480 0.000 1.065 115 H CA -0.370 55.526 56.048 -0.252 0.000 1.236 115 H CB 0.052 29.746 29.762 -0.113 0.000 1.389 115 H HN 0.321 nan 8.280 nan 0.000 0.481 116 Y N 2.319 122.476 120.300 -0.238 0.000 2.384 116 Y HA -0.237 4.313 4.550 0.000 0.000 0.289 116 Y C 1.718 177.542 175.900 -0.126 0.000 1.152 116 Y CA 1.033 58.897 58.100 -0.393 0.000 1.258 116 Y CB 0.078 38.393 38.460 -0.241 0.000 0.979 116 Y HN 0.708 nan 8.280 nan 0.000 0.549 117 D N -0.550 120.025 120.400 0.292 0.000 2.224 117 D HA -0.123 4.517 4.640 0.000 0.000 0.205 117 D C 2.009 178.330 176.300 0.035 0.000 0.965 117 D CA 0.908 55.016 54.000 0.180 0.000 0.852 117 D CB -0.067 40.876 40.800 0.239 0.000 0.947 117 D HN 0.369 nan 8.370 nan 0.000 0.494 118 M N -0.115 119.467 119.600 -0.030 0.000 2.296 118 M HA -0.099 4.381 4.480 0.000 0.000 0.265 118 M C 1.601 177.927 176.300 0.044 0.000 1.064 118 M CA 1.124 56.380 55.300 -0.074 0.000 1.109 118 M CB -1.021 31.544 32.600 -0.057 0.000 1.396 118 M HN 0.248 nan 8.290 nan 0.000 0.430 119 H N -0.332 118.718 119.070 -0.033 0.000 2.546 119 H HA 0.012 4.568 4.556 0.000 0.000 0.277 119 H C 1.042 176.433 175.328 0.104 0.000 1.004 119 H CA 0.170 56.224 56.048 0.011 0.000 1.231 119 H CB 0.049 29.841 29.762 0.051 0.000 1.382 119 H HN 0.404 nan 8.280 nan 0.000 0.580 120 N N 0.759 119.573 118.700 0.191 0.000 2.280 120 N HA 0.034 4.774 4.740 0.000 0.000 0.192 120 N C -0.140 175.441 175.510 0.118 0.000 1.109 120 N CA 0.203 53.393 53.050 0.234 0.000 0.855 120 N CB 0.500 39.069 38.487 0.135 0.000 0.974 120 N HN 0.284 nan 8.380 nan 0.000 0.482 121 R N 1.389 121.736 120.500 -0.255 0.000 2.207 121 R HA 0.096 4.436 4.340 0.000 0.000 0.334 121 R C 1.265 176.845 176.300 -1.200 0.000 1.013 121 R CA -0.228 55.404 56.100 -0.780 0.000 0.858 121 R CB 0.947 30.535 30.300 -1.187 0.000 1.094 121 R HN 0.345 nan 8.270 nan 0.000 0.457 122 E N 3.375 122.796 120.200 -1.299 0.000 2.160 122 E HA -0.248 4.102 4.350 0.000 0.000 0.195 122 E C 0.755 176.813 176.600 -0.904 0.000 0.991 122 E CA 1.506 57.009 56.400 -1.496 0.000 0.810 122 E CB -0.324 28.963 29.700 -0.689 0.000 0.742 122 E HN 0.712 nan 8.360 nan 0.000 0.466 123 F N 0.449 120.097 119.950 -0.504 0.000 2.802 123 F HA 0.173 4.700 4.527 0.001 0.000 0.300 123 F C 1.815 177.418 175.800 -0.329 0.000 1.168 123 F CA 0.329 58.102 58.000 -0.380 0.000 1.433 123 F CB -0.066 38.794 39.000 -0.234 0.000 1.115 123 F HN 0.041 nan 8.300 nan 0.000 0.582 124 V N -0.829 118.765 119.914 -0.534 0.000 3.013 124 V HA 0.127 4.247 4.120 0.000 0.000 0.238 124 V C 1.910 177.827 176.094 -0.294 0.000 1.161 124 V CA 0.477 62.594 62.300 -0.306 0.000 1.170 124 V CB -0.114 31.559 31.823 -0.249 0.000 0.917 124 V HN 0.160 nan 8.190 nan 0.000 0.478 125 I N 0.852 121.183 120.570 -0.399 0.000 2.286 125 I HA -0.072 4.098 4.170 0.000 0.000 0.245 125 I C 2.626 178.633 176.117 -0.183 0.000 1.104 125 I CA 1.627 62.778 61.300 -0.248 0.000 1.397 125 I CB -0.963 36.959 38.000 -0.129 0.000 1.072 125 I HN 0.237 nan 8.210 nan 0.000 0.417 126 V N 2.819 122.525 119.914 -0.347 0.000 2.261 126 V HA -0.152 3.968 4.120 0.000 0.000 0.246 126 V C -0.126 175.830 176.094 -0.230 0.000 1.047 126 V CA 2.233 64.366 62.300 -0.279 0.000 1.015 126 V CB -2.095 29.372 31.823 -0.592 0.000 0.642 126 V HN 0.281 nan 8.190 nan 0.000 0.446 127 P HA -0.124 nan 4.420 nan 0.000 0.221 127 P C 1.934 179.233 177.300 -0.001 0.000 1.150 127 P CA 1.126 64.151 63.100 -0.125 0.000 0.800 127 P CB 0.013 31.675 31.700 -0.063 0.000 0.787 128 L N -0.615 120.581 121.223 -0.045 0.000 2.017 128 L HA -0.079 4.261 4.340 0.000 0.000 0.208 128 L C 2.390 179.257 176.870 -0.004 0.000 1.073 128 L CA 1.708 56.515 54.840 -0.055 0.000 0.745 128 L CB -1.769 40.205 42.059 -0.143 0.000 0.894 128 L HN -0.199 nan 8.230 nan 0.000 0.432 129 F N 0.768 120.653 119.950 -0.108 0.000 2.216 129 F HA -0.200 4.327 4.527 0.000 0.000 0.300 129 F C 2.478 178.273 175.800 -0.009 0.000 1.085 129 F CA 1.918 59.880 58.000 -0.062 0.000 1.326 129 F CB -0.413 38.563 39.000 -0.041 0.000 1.027 129 F HN 0.395 nan 8.300 nan 0.000 0.497 130 E N 0.562 120.711 120.200 -0.084 0.000 2.085 130 E HA -0.233 4.117 4.350 0.000 0.000 0.194 130 E C 2.003 178.537 176.600 -0.110 0.000 0.994 130 E CA 1.944 58.282 56.400 -0.103 0.000 0.801 130 E CB -0.356 29.400 29.700 0.092 0.000 0.743 130 E HN 0.662 nan 8.360 nan 0.000 0.453 131 I N -3.485 117.063 120.570 -0.036 0.000 3.956 131 I HA 0.384 4.554 4.170 0.000 0.000 0.333 131 I C 0.429 176.558 176.117 0.019 0.000 1.302 131 I CA -0.006 61.304 61.300 0.016 0.000 1.122 131 I CB 1.024 39.088 38.000 0.107 0.000 1.013 131 I HN -0.007 nan 8.210 nan 0.000 0.405 132 A N 1.224 124.007 122.820 -0.062 0.000 3.277 132 A HA 0.409 4.729 4.320 0.000 0.000 0.281 132 A C 0.984 178.519 177.584 -0.082 0.000 1.179 132 A CA 0.046 52.057 52.037 -0.042 0.000 0.879 132 A CB -0.295 18.661 19.000 -0.073 0.000 1.374 132 A HN 0.306 nan 8.150 nan 0.000 0.590 133 S N -0.388 115.199 115.700 -0.188 0.000 2.447 133 S HA -0.087 4.383 4.470 0.000 0.000 0.233 133 S C 0.563 175.216 174.600 0.088 0.000 1.006 133 S CA 1.503 59.571 58.200 -0.219 0.000 0.957 133 S CB -0.076 62.847 63.200 -0.463 0.000 0.773 133 S HN 0.481 nan 8.310 nan 0.000 0.507 134 D N 0.814 121.235 120.400 0.036 0.000 2.340 134 D HA 0.269 4.909 4.640 0.000 0.000 0.217 134 D C 0.100 176.427 176.300 0.045 0.000 1.081 134 D CA -0.206 53.826 54.000 0.053 0.000 0.842 134 D CB -0.134 40.685 40.800 0.032 0.000 0.934 134 D HN 0.311 nan 8.370 nan 0.000 0.511 135 L N 1.400 122.643 121.223 0.033 0.000 2.540 135 L HA -0.016 4.324 4.340 0.000 0.000 0.276 135 L C -0.433 176.435 176.870 -0.004 0.000 1.212 135 L CA 0.392 55.227 54.840 -0.007 0.000 0.893 135 L CB 0.728 42.730 42.059 -0.095 0.000 1.138 135 L HN -0.264 nan 8.230 nan 0.000 0.491 136 V N 6.546 126.460 119.914 -0.001 0.000 2.378 136 V HA 0.295 4.415 4.120 0.000 0.000 0.288 136 V C 0.181 176.275 176.094 0.001 0.000 1.016 136 V CA -0.948 61.355 62.300 0.005 0.000 0.840 136 V CB 1.432 33.267 31.823 0.021 0.000 0.994 136 V HN 0.511 nan 8.190 nan 0.000 0.431 137 L N 6.827 128.043 121.223 -0.011 0.000 2.476 137 L HA 0.214 4.554 4.340 0.000 0.000 0.264 137 L C -1.019 175.885 176.870 0.057 0.000 1.224 137 L CA -1.118 53.722 54.840 -0.001 0.000 0.821 137 L CB 0.267 42.313 42.059 -0.022 0.000 1.101 137 L HN 0.383 nan 8.230 nan 0.000 0.488 138 P HA -0.128 nan 4.420 nan 0.000 0.219 138 P C 0.761 178.137 177.300 0.126 0.000 1.146 138 P CA 1.072 64.234 63.100 0.103 0.000 0.808 138 P CB 0.098 31.866 31.700 0.113 0.000 0.779 139 N N -2.096 116.708 118.700 0.174 0.000 2.370 139 N HA 0.039 4.780 4.740 0.000 0.000 0.198 139 N C 0.126 175.697 175.510 0.102 0.000 1.156 139 N CA 0.124 53.271 53.050 0.163 0.000 0.839 139 N CB -0.689 37.946 38.487 0.247 0.000 0.989 139 N HN -0.181 nan 8.380 nan 0.000 0.468 140 S N -1.556 114.193 115.700 0.081 0.000 2.857 140 S HA -0.207 4.264 4.470 0.000 0.000 0.268 140 S C -0.077 174.549 174.600 0.043 0.000 1.297 140 S CA 0.635 58.866 58.200 0.052 0.000 1.280 140 S CB -1.420 61.805 63.200 0.041 0.000 1.562 140 S HN 0.697 nan 8.310 nan 0.000 0.661 141 Q N 0.074 119.908 119.800 0.056 0.000 2.394 141 Q HA 0.480 4.820 4.340 0.000 0.000 0.248 141 Q C 0.209 176.214 176.000 0.007 0.000 0.992 141 Q CA 0.351 56.175 55.803 0.034 0.000 0.888 141 Q CB 0.527 29.299 28.738 0.056 0.000 1.257 141 Q HN 0.551 nan 8.270 nan 0.000 0.462 142 I N 1.396 121.962 120.570 -0.008 0.000 2.377 142 I HA 0.131 4.301 4.170 0.000 0.000 0.293 142 I C 1.152 177.246 176.117 -0.038 0.000 0.987 142 I CA -0.311 60.981 61.300 -0.012 0.000 1.185 142 I CB 1.044 39.043 38.000 -0.001 0.000 1.341 142 I HN 0.695 nan 8.210 nan 0.000 0.455 143 I N 3.645 124.196 120.570 -0.031 0.000 2.335 143 I HA -0.300 3.870 4.170 0.000 0.000 0.251 143 I C 2.486 178.518 176.117 -0.141 0.000 1.129 143 I CA 2.052 63.320 61.300 -0.054 0.000 1.402 143 I CB 0.180 38.204 38.000 0.041 0.000 1.069 143 I HN 0.942 nan 8.210 nan 0.000 0.424 144 T N -2.245 112.266 114.554 -0.072 0.000 2.849 144 T HA -0.163 4.188 4.350 0.000 0.000 0.270 144 T C 1.738 176.310 174.700 -0.214 0.000 1.066 144 T CA 1.273 63.273 62.100 -0.167 0.000 1.130 144 T CB -0.289 68.589 68.868 0.017 0.000 0.864 144 T HN 0.370 nan 8.240 nan 0.000 0.481 145 E N 1.174 121.289 120.200 -0.142 0.000 2.075 145 E HA 0.195 4.546 4.350 0.000 0.000 0.190 145 E C 2.408 178.912 176.600 -0.161 0.000 0.969 145 E CA 0.447 56.770 56.400 -0.128 0.000 0.815 145 E CB -0.405 29.249 29.700 -0.077 0.000 0.776 145 E HN 0.489 nan 8.360 nan 0.000 0.457 146 L N 0.686 121.822 121.223 -0.145 0.000 2.081 146 L HA -0.147 4.193 4.340 0.000 0.000 0.212 146 L C 2.551 179.319 176.870 -0.169 0.000 1.080 146 L CA 0.836 55.597 54.840 -0.130 0.000 0.754 146 L CB -0.521 41.487 42.059 -0.085 0.000 0.893 146 L HN 0.014 nan 8.230 nan 0.000 0.433 147 V N -0.146 119.632 119.914 -0.225 0.000 2.809 147 V HA -0.174 3.946 4.120 0.000 0.000 0.256 147 V C 2.479 178.446 176.094 -0.212 0.000 1.080 147 V CA 1.232 63.417 62.300 -0.192 0.000 1.102 147 V CB -0.389 31.090 31.823 -0.572 0.000 0.705 147 V HN 0.383 nan 8.190 nan 0.000 0.475 148 K N -0.081 120.164 120.400 -0.259 0.000 2.113 148 K HA -0.294 4.026 4.320 0.000 0.000 0.208 148 K C 2.008 178.466 176.600 -0.236 0.000 1.047 148 K CA 2.060 58.225 56.287 -0.203 0.000 0.928 148 K CB -0.476 31.920 32.500 -0.173 0.000 0.716 148 K HN 0.632 nan 8.250 nan 0.000 0.446 149 Q N -0.078 119.472 119.800 -0.417 0.000 2.297 149 Q HA -0.132 4.208 4.340 0.000 0.000 0.208 149 Q C 0.496 176.130 176.000 -0.610 0.000 0.981 149 Q CA 1.176 56.628 55.803 -0.585 0.000 0.876 149 Q CB 0.089 28.309 28.738 -0.864 0.000 0.921 149 Q HN 0.243 nan 8.270 nan 0.000 0.446 150 F N -1.282 118.649 119.950 -0.032 0.000 2.654 150 F HA 0.411 4.938 4.527 0.001 0.000 0.303 150 F C 1.572 177.442 175.800 0.116 0.000 1.099 150 F CA -0.022 57.997 58.000 0.031 0.000 1.270 150 F CB -0.228 38.761 39.000 -0.020 0.000 1.024 150 F HN 0.046 nan 8.300 nan 0.000 0.548 151 A N -0.106 122.791 122.820 0.129 0.000 1.948 151 A HA -0.190 4.130 4.320 0.000 0.000 0.220 151 A C 1.523 179.138 177.584 0.053 0.000 1.177 151 A CA 2.025 54.117 52.037 0.092 0.000 0.636 151 A CB -0.466 18.541 19.000 0.012 0.000 0.815 151 A HN 0.204 nan 8.150 nan 0.000 0.449 152 D N -0.475 119.956 120.400 0.050 0.000 2.460 152 D HA 0.158 4.798 4.640 0.000 0.000 0.229 152 D C 0.130 176.443 176.300 0.021 0.000 1.170 152 D CA -0.058 53.944 54.000 0.004 0.000 0.827 152 D CB -0.616 40.193 40.800 0.015 0.000 0.973 152 D HN 0.824 nan 8.370 nan 0.000 0.496 153 H N -1.034 118.103 119.070 0.112 0.000 2.852 153 H HA 0.229 4.785 4.556 0.000 0.000 0.362 153 H C 0.511 175.900 175.328 0.102 0.000 1.122 153 H CA -0.048 56.071 56.048 0.117 0.000 1.419 153 H CB 0.861 30.696 29.762 0.121 0.000 1.401 153 H HN -0.379 nan 8.280 nan 0.000 0.609 154 K N 2.122 122.652 120.400 0.217 0.000 2.437 154 K HA 0.222 4.542 4.320 0.000 0.000 0.205 154 K C -0.184 176.565 176.600 0.249 0.000 1.026 154 K CA -0.113 56.270 56.287 0.159 0.000 1.153 154 K CB 0.188 32.757 32.500 0.116 0.000 0.863 154 K HN 0.671 nan 8.250 nan 0.000 0.502 155 M N 0.827 120.710 119.600 0.471 0.000 2.245 155 M HA 0.138 4.619 4.480 0.000 0.000 0.344 155 M C -0.013 176.504 176.300 0.362 0.000 1.170 155 M CA 0.185 55.716 55.300 0.386 0.000 1.135 155 M CB 0.524 33.323 32.600 0.333 0.000 1.574 155 M HN -0.066 nan 8.290 nan 0.000 0.452 156 I N 2.976 123.695 120.570 0.247 0.000 2.297 156 I HA 0.196 4.367 4.170 0.000 0.000 0.291 156 I C 0.249 176.430 176.117 0.106 0.000 1.033 156 I CA -0.353 61.044 61.300 0.161 0.000 1.253 156 I CB 0.745 38.804 38.000 0.099 0.000 1.396 156 I HN 0.566 nan 8.210 nan 0.000 0.476 157 K N 7.394 127.819 120.400 0.042 0.000 2.339 157 K HA 0.429 4.749 4.320 0.000 0.000 0.286 157 K C -0.787 175.727 176.600 -0.142 0.000 1.050 157 K CA -0.339 55.802 56.287 -0.243 0.000 0.956 157 K CB 0.594 32.973 32.500 -0.201 0.000 0.990 157 K HN 0.541 nan 8.250 nan 0.000 0.475 158 L N 3.442 124.567 121.223 -0.163 0.000 2.399 158 L HA 0.321 4.661 4.340 0.000 0.000 0.265 158 L C 0.516 177.321 176.870 -0.108 0.000 1.089 158 L CA -1.178 53.615 54.840 -0.078 0.000 0.802 158 L CB 0.999 43.052 42.059 -0.011 0.000 1.180 158 L HN 0.687 nan 8.230 nan 0.000 0.454 159 N N 0.677 119.332 118.700 -0.075 0.000 2.463 159 N HA 0.397 5.137 4.740 0.000 0.000 0.270 159 N C -2.004 173.441 175.510 -0.109 0.000 1.205 159 N CA -0.911 52.089 53.050 -0.084 0.000 0.974 159 N CB 0.016 38.472 38.487 -0.052 0.000 1.197 159 N HN 0.405 nan 8.380 nan 0.000 0.504 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 160 P CB 0.000 31.634 31.700 -0.110 0.000 0.726