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 2qg9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIAH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 T N 1.290 115.850 114.554 0.011 0.000 2.750 2 T HA -0.056 4.294 4.350 -0.000 0.000 0.277 2 T C -0.008 174.718 174.700 0.043 0.000 0.996 2 T CA 0.379 62.485 62.100 0.011 0.000 1.195 2 T CB -0.721 68.132 68.868 -0.025 0.000 0.963 2 T HN 0.541 nan 8.240 nan 0.000 0.516 3 H N 2.840 121.893 119.070 -0.029 0.000 2.998 3 H HA 0.147 4.702 4.556 -0.000 0.000 0.241 3 H C 0.117 175.431 175.328 -0.024 0.000 1.852 3 H CA -0.780 55.251 56.048 -0.028 0.000 1.419 3 H CB -0.266 29.482 29.762 -0.024 0.000 1.793 3 H HN 0.728 nan 8.280 nan 0.000 0.553 4 D N 2.051 122.350 120.400 -0.167 0.000 2.363 4 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 4 D C 0.467 176.589 176.300 -0.297 0.000 1.236 4 D CA 0.331 54.211 54.000 -0.200 0.000 0.927 4 D CB 0.969 41.710 40.800 -0.098 0.000 1.150 4 D HN 0.671 nan 8.370 nan 0.000 0.458 5 N N -1.300 117.269 118.700 -0.220 0.000 2.676 5 N HA 0.123 4.863 4.740 -0.000 0.000 0.301 5 N C -0.419 175.034 175.510 -0.094 0.000 0.746 5 N CA -0.177 52.767 53.050 -0.177 0.000 1.211 5 N CB 0.476 38.824 38.487 -0.232 0.000 1.549 5 N HN 0.415 nan 8.380 nan 0.000 1.309 6 K N -0.296 120.051 120.400 -0.087 0.000 2.509 6 K HA 0.189 4.509 4.320 -0.000 0.000 0.168 6 K C -0.995 175.575 176.600 -0.050 0.000 1.582 6 K CA -0.059 56.195 56.287 -0.055 0.000 1.067 6 K CB 0.470 32.946 32.500 -0.040 0.000 1.432 6 K HN -0.035 nan 8.250 nan 0.000 0.541 7 L N 1.175 122.361 121.223 -0.061 0.000 2.194 7 L HA 0.466 4.806 4.340 -0.000 0.000 0.248 7 L C -0.269 176.569 176.870 -0.053 0.000 1.071 7 L CA -0.803 54.008 54.840 -0.049 0.000 0.901 7 L CB 0.394 42.426 42.059 -0.045 0.000 1.497 7 L HN 0.076 nan 8.230 nan 0.000 0.442 8 Q N 0.554 120.328 119.800 -0.043 0.000 2.296 8 Q HA 0.524 4.864 4.340 -0.000 0.000 0.262 8 Q C -0.915 175.056 176.000 -0.049 0.000 0.981 8 Q CA -0.094 55.683 55.803 -0.043 0.000 0.905 8 Q CB 1.317 30.035 28.738 -0.033 0.000 1.186 8 Q HN 0.294 nan 8.270 nan 0.000 0.399 9 V N 2.063 121.942 119.914 -0.057 0.000 2.823 9 V HA 0.310 4.430 4.120 -0.000 0.000 0.312 9 V C -0.197 175.863 176.094 -0.057 0.000 1.072 9 V CA -1.054 61.212 62.300 -0.057 0.000 0.937 9 V CB 2.006 33.785 31.823 -0.073 0.000 1.013 9 V HN 0.790 nan 8.190 nan 0.000 0.430 10 E N 3.089 123.263 120.200 -0.045 0.000 2.231 10 E HA 0.785 5.135 4.350 -0.000 0.000 0.277 10 E C -0.417 176.150 176.600 -0.054 0.000 0.999 10 E CA -0.482 55.888 56.400 -0.051 0.000 0.827 10 E CB 2.370 32.051 29.700 -0.031 0.000 1.101 10 E HN 0.737 nan 8.360 nan 0.000 0.393 11 A N 2.958 125.726 122.820 -0.087 0.000 2.468 11 A HA 0.728 5.048 4.320 -0.000 0.000 0.270 11 A C 0.448 178.002 177.584 -0.049 0.000 1.217 11 A CA -0.689 51.296 52.037 -0.086 0.000 0.908 11 A CB 0.423 19.320 19.000 -0.171 0.000 1.423 11 A HN 0.765 nan 8.150 nan 0.000 0.459 12 I N -3.454 117.112 120.570 -0.006 0.000 4.512 12 I HA 0.751 4.921 4.170 -0.000 0.000 0.215 12 I C 0.376 176.587 176.117 0.157 0.000 1.360 12 I CA -0.802 60.530 61.300 0.053 0.000 1.370 12 I CB 0.262 38.293 38.000 0.052 0.000 1.496 12 I HN 0.477 nan 8.210 nan 0.000 0.536 13 K N -0.156 120.341 120.400 0.161 0.000 4.224 13 K HA 0.472 4.792 4.320 -0.000 0.000 0.287 13 K C -0.486 176.207 176.600 0.155 0.000 1.001 13 K CA -0.362 56.049 56.287 0.207 0.000 1.773 13 K CB 0.129 32.685 32.500 0.094 0.000 3.230 13 K HN 0.335 nan 8.250 nan 0.000 0.889 14 R N 0.411 120.945 120.500 0.057 0.000 2.522 14 R HA 0.575 4.915 4.340 -0.000 0.000 0.290 14 R C -0.360 175.840 176.300 -0.166 0.000 1.216 14 R CA -0.391 55.764 56.100 0.091 0.000 1.250 14 R CB 0.994 31.358 30.300 0.107 0.000 1.143 14 R HN 0.501 nan 8.270 nan 0.000 0.553 15 G N 0.161 108.973 108.800 0.021 0.000 2.766 15 G HA2 0.411 4.371 3.960 -0.000 0.000 0.288 15 G HA3 0.411 4.371 3.960 -0.000 0.000 0.288 15 G C -0.831 174.250 174.900 0.302 0.000 1.408 15 G CA -0.697 44.328 45.100 -0.125 0.000 0.852 15 G HN 0.275 nan 8.290 nan 0.000 0.487 16 T N -1.459 113.242 114.554 0.245 0.000 2.889 16 T HA 0.594 4.944 4.350 -0.000 0.000 0.291 16 T C -0.443 174.343 174.700 0.145 0.000 0.995 16 T CA -0.573 61.691 62.100 0.273 0.000 1.092 16 T CB 1.942 70.948 68.868 0.231 0.000 0.954 16 T HN 0.435 nan 8.240 nan 0.000 0.506 17 V N 3.344 123.331 119.914 0.123 0.000 2.588 17 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 17 V C -0.541 175.596 176.094 0.073 0.000 1.042 17 V CA -0.977 61.374 62.300 0.086 0.000 0.877 17 V CB 1.573 33.442 31.823 0.077 0.000 0.996 17 V HN 0.865 nan 8.190 nan 0.000 0.425 18 I N 4.213 124.822 120.570 0.066 0.000 2.439 18 I HA 0.856 5.026 4.170 -0.000 0.000 0.285 18 I C 0.130 176.284 176.117 0.060 0.000 1.021 18 I CA -0.420 60.920 61.300 0.067 0.000 1.091 18 I CB 1.622 39.667 38.000 0.075 0.000 1.242 18 I HN 0.622 nan 8.210 nan 0.000 0.439 19 A N 3.517 126.372 122.820 0.058 0.000 2.414 19 A HA 0.696 5.015 4.320 -0.000 0.000 0.278 19 A C 0.124 177.772 177.584 0.107 0.000 1.228 19 A CA -0.551 51.508 52.037 0.038 0.000 0.857 19 A CB 0.410 19.396 19.000 -0.023 0.000 1.389 19 A HN 0.782 nan 8.150 nan 0.000 0.452 20 H N -1.312 117.774 119.070 0.026 0.000 2.527 20 H HA -0.140 4.416 4.556 -0.000 0.000 0.321 20 H C -0.649 174.698 175.328 0.033 0.000 1.092 20 H CA 0.999 57.060 56.048 0.023 0.000 1.118 20 H CB -1.358 28.417 29.762 0.021 0.000 1.536 20 H HN 0.430 nan 8.280 nan 0.000 0.407 21 I N 2.479 123.142 120.570 0.155 0.000 2.315 21 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 21 I C -1.683 174.498 176.117 0.108 0.000 1.006 21 I CA -1.771 59.601 61.300 0.119 0.000 1.265 21 I CB 1.447 39.510 38.000 0.104 0.000 1.387 21 I HN -0.052 nan 8.210 nan 0.000 0.475 22 P HA -0.064 nan 4.420 nan 0.000 0.256 22 P C -0.181 177.164 177.300 0.074 0.000 1.173 22 P CA -0.035 63.110 63.100 0.075 0.000 0.768 22 P CB 0.224 31.964 31.700 0.068 0.000 0.758 23 A N 4.694 127.551 122.820 0.062 0.000 2.584 23 A HA -0.032 4.288 4.320 -0.000 0.000 0.239 23 A C 1.143 178.757 177.584 0.050 0.000 1.043 23 A CA 0.620 52.687 52.037 0.050 0.000 0.756 23 A CB -0.293 18.727 19.000 0.033 0.000 0.963 23 A HN 0.615 nan 8.150 nan 0.000 0.511 24 Q N -0.336 119.496 119.800 0.053 0.000 2.589 24 Q HA -0.154 4.186 4.340 -0.000 0.000 0.154 24 Q C 0.640 176.690 176.000 0.083 0.000 0.562 24 Q CA 1.653 57.489 55.803 0.056 0.000 1.260 24 Q CB -1.577 27.184 28.738 0.038 0.000 0.984 24 Q HN 0.861 nan 8.270 nan 0.000 1.098 25 I N -0.704 119.921 120.570 0.091 0.000 3.956 25 I HA 0.169 4.339 4.170 -0.000 0.000 0.333 25 I C 2.000 178.172 176.117 0.091 0.000 1.302 25 I CA 1.155 62.515 61.300 0.099 0.000 1.122 25 I CB -0.684 37.397 38.000 0.134 0.000 1.013 25 I HN 0.169 nan 8.210 nan 0.000 0.405 26 G N 1.054 109.917 108.800 0.105 0.000 2.394 26 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.214 26 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.214 26 G C 1.526 176.483 174.900 0.094 0.000 1.176 26 G CA 0.230 45.390 45.100 0.100 0.000 0.786 26 G HN 0.277 nan 8.290 nan 0.000 0.533 27 F N 1.727 121.665 119.950 -0.021 0.000 2.095 27 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 27 F C 2.684 178.433 175.800 -0.084 0.000 1.104 27 F CA 1.786 59.761 58.000 -0.040 0.000 1.232 27 F CB -0.162 38.816 39.000 -0.037 0.000 0.987 27 F HN 0.027 nan 8.300 nan 0.000 0.475 28 K N 0.192 120.569 120.400 -0.039 0.000 2.044 28 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 28 K C 2.043 178.388 176.600 -0.425 0.000 1.049 28 K CA 2.224 58.372 56.287 -0.232 0.000 0.927 28 K CB -0.590 31.822 32.500 -0.146 0.000 0.713 28 K HN 0.334 nan 8.250 nan 0.000 0.443 29 L N 0.766 121.817 121.223 -0.287 0.000 2.017 29 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 29 L C 2.407 179.153 176.870 -0.208 0.000 1.073 29 L CA 1.100 55.787 54.840 -0.254 0.000 0.745 29 L CB -0.545 41.581 42.059 0.112 0.000 0.894 29 L HN 0.151 nan 8.230 nan 0.000 0.432 30 L N -0.624 120.486 121.223 -0.187 0.000 1.990 30 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 30 L C 2.708 179.388 176.870 -0.317 0.000 1.072 30 L CA 1.764 56.483 54.840 -0.201 0.000 0.755 30 L CB -0.497 41.439 42.059 -0.205 0.000 0.889 30 L HN 0.340 nan 8.230 nan 0.000 0.432 31 S N -0.192 115.186 115.700 -0.537 0.000 2.374 31 S HA -0.173 4.297 4.470 -0.000 0.000 0.207 31 S C 1.795 176.173 174.600 -0.369 0.000 1.042 31 S CA 0.727 58.627 58.200 -0.501 0.000 1.034 31 S CB -0.863 61.963 63.200 -0.624 0.000 1.018 31 S HN 0.236 nan 8.310 nan 0.000 0.419 32 L N 0.502 121.439 121.223 -0.476 0.000 2.054 32 L HA -0.283 4.057 4.340 -0.000 0.000 0.240 32 L C 2.470 179.100 176.870 -0.401 0.000 1.107 32 L CA 2.235 56.734 54.840 -0.568 0.000 0.833 32 L CB -0.645 40.775 42.059 -1.064 0.000 0.929 32 L HN 0.331 nan 8.230 nan 0.000 0.447 33 F N -0.839 119.012 119.950 -0.164 0.000 2.451 33 F HA -0.119 4.407 4.527 -0.000 0.000 0.299 33 F C 1.071 176.825 175.800 -0.077 0.000 1.101 33 F CA 0.294 58.235 58.000 -0.098 0.000 1.436 33 F CB -0.119 38.834 39.000 -0.079 0.000 1.074 33 F HN 0.115 nan 8.300 nan 0.000 0.553 34 K N 0.436 120.846 120.400 0.017 0.000 3.393 34 K HA -0.207 4.113 4.320 -0.000 0.000 0.272 34 K C -0.144 176.466 176.600 0.017 0.000 1.004 34 K CA -0.023 56.256 56.287 -0.013 0.000 0.764 34 K CB -1.759 30.735 32.500 -0.009 0.000 1.373 34 K HN 0.228 nan 8.250 nan 0.000 0.458 35 L N -1.426 119.809 121.223 0.020 0.000 2.585 35 L HA 0.050 4.390 4.340 -0.000 0.000 0.226 35 L C 2.180 179.049 176.870 -0.002 0.000 1.113 35 L CA 0.756 55.609 54.840 0.021 0.000 0.876 35 L CB -0.376 41.708 42.059 0.041 0.000 1.072 35 L HN 0.369 nan 8.230 nan 0.000 0.468 36 T N -1.593 112.948 114.554 -0.021 0.000 2.788 36 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 36 T C 0.949 175.639 174.700 -0.016 0.000 1.044 36 T CA 0.870 62.955 62.100 -0.026 0.000 1.139 36 T CB -0.669 68.166 68.868 -0.056 0.000 0.867 36 T HN 0.601 nan 8.240 nan 0.000 0.454 37 E N 2.926 123.116 120.200 -0.016 0.000 1.775 37 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 37 E C -0.003 176.592 176.600 -0.008 0.000 1.191 37 E CA -0.293 56.100 56.400 -0.011 0.000 1.048 37 E CB -0.546 29.148 29.700 -0.011 0.000 1.081 37 E HN 0.545 nan 8.360 nan 0.000 0.434 38 T N -0.468 114.081 114.554 -0.008 0.000 2.802 38 T HA 0.151 4.501 4.350 -0.000 0.000 0.311 38 T C -0.287 174.408 174.700 -0.008 0.000 1.405 38 T CA -0.659 61.436 62.100 -0.009 0.000 1.016 38 T CB 1.657 70.517 68.868 -0.013 0.000 1.352 38 T HN 0.182 nan 8.240 nan 0.000 0.498 39 D N 0.238 120.632 120.400 -0.010 0.000 2.340 39 D HA 0.124 4.763 4.640 -0.000 0.000 0.217 39 D C 0.148 176.440 176.300 -0.012 0.000 1.081 39 D CA -0.162 53.833 54.000 -0.009 0.000 0.842 39 D CB 0.212 41.007 40.800 -0.008 0.000 0.934 39 D HN 0.354 nan 8.370 nan 0.000 0.511 40 Q N 1.178 120.967 119.800 -0.017 0.000 2.243 40 Q HA 0.197 4.537 4.340 -0.000 0.000 0.252 40 Q C 0.025 176.016 176.000 -0.016 0.000 0.909 40 Q CA -0.451 55.338 55.803 -0.024 0.000 0.922 40 Q CB 2.258 30.972 28.738 -0.039 0.000 1.215 40 Q HN 0.228 nan 8.270 nan 0.000 0.427 41 R N 3.844 124.336 120.500 -0.013 0.000 2.446 41 R HA 0.142 4.481 4.340 -0.000 0.000 0.325 41 R C -0.355 175.943 176.300 -0.003 0.000 0.997 41 R CA 0.207 56.304 56.100 -0.005 0.000 1.010 41 R CB -0.159 30.141 30.300 0.000 0.000 0.946 41 R HN 0.518 nan 8.270 nan 0.000 0.422 42 I N 3.251 123.822 120.570 0.003 0.000 2.676 42 I HA 0.366 4.536 4.170 -0.000 0.000 0.309 42 I C -0.137 175.989 176.117 0.015 0.000 0.990 42 I CA -0.904 60.401 61.300 0.008 0.000 1.168 42 I CB 2.218 40.225 38.000 0.011 0.000 1.343 42 I HN 0.585 nan 8.210 nan 0.000 0.482 43 T N 4.108 118.674 114.554 0.021 0.000 2.952 43 T HA 0.701 5.051 4.350 -0.000 0.000 0.305 43 T C -0.559 174.161 174.700 0.032 0.000 1.064 43 T CA -0.531 61.584 62.100 0.025 0.000 1.008 43 T CB 2.059 70.939 68.868 0.020 0.000 1.078 43 T HN 0.298 nan 8.240 nan 0.000 0.459 44 I N 0.766 121.359 120.570 0.038 0.000 2.892 44 I HA 0.785 4.955 4.170 -0.000 0.000 0.306 44 I C 0.290 176.432 176.117 0.042 0.000 1.078 44 I CA -0.991 60.337 61.300 0.046 0.000 1.032 44 I CB 2.526 40.563 38.000 0.061 0.000 1.229 44 I HN 0.906 nan 8.210 nan 0.000 0.435 45 G N 4.623 113.447 108.800 0.039 0.000 2.954 45 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 45 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 45 G C -0.866 174.044 174.900 0.018 0.000 1.574 45 G CA -0.359 44.758 45.100 0.029 0.000 1.088 45 G HN 0.357 nan 8.290 nan 0.000 0.557 46 L N 0.999 122.233 121.223 0.018 0.000 2.454 46 L HA 0.361 4.701 4.340 -0.000 0.000 0.256 46 L C 0.281 177.144 176.870 -0.012 0.000 1.136 46 L CA -1.223 53.625 54.840 0.014 0.000 0.804 46 L CB 0.420 42.487 42.059 0.014 0.000 1.181 46 L HN 0.423 nan 8.230 nan 0.000 0.469 47 N N 1.846 120.538 118.700 -0.013 0.000 2.777 47 N HA -0.192 4.548 4.740 -0.000 0.000 0.301 47 N C -1.113 174.359 175.510 -0.063 0.000 1.107 47 N CA 0.848 53.881 53.050 -0.027 0.000 0.790 47 N CB -0.975 37.499 38.487 -0.022 0.000 0.980 47 N HN 0.388 nan 8.380 nan 0.000 0.584 48 L N 1.626 122.791 121.223 -0.098 0.000 2.331 48 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 48 L C -1.829 174.926 176.870 -0.193 0.000 1.022 48 L CA -2.135 52.573 54.840 -0.219 0.000 0.812 48 L CB 1.407 43.307 42.059 -0.266 0.000 1.257 48 L HN -0.021 nan 8.230 nan 0.000 0.435 49 P HA 0.066 nan 4.420 nan 0.000 0.264 49 P C 0.070 177.320 177.300 -0.083 0.000 1.537 49 P CA 0.247 63.275 63.100 -0.121 0.000 1.189 49 P CB 0.409 32.068 31.700 -0.068 0.000 1.687 50 S N 1.920 117.596 115.700 -0.040 0.000 2.671 50 S HA 0.168 4.638 4.470 -0.000 0.000 0.220 50 S C 1.988 176.613 174.600 0.042 0.000 0.951 50 S CA 0.513 58.722 58.200 0.014 0.000 0.932 50 S CB -0.803 62.447 63.200 0.082 0.000 0.777 50 S HN 0.613 nan 8.310 nan 0.000 0.508 51 G N 3.173 111.985 108.800 0.021 0.000 3.567 51 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.379 51 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.379 51 G C 1.194 176.112 174.900 0.030 0.000 2.015 51 G CA 1.508 46.623 45.100 0.025 0.000 2.228 51 G HN 0.641 nan 8.290 nan 0.000 0.903 52 E N 0.286 120.510 120.200 0.040 0.000 2.060 52 E HA 0.077 4.427 4.350 -0.000 0.000 0.189 52 E C 2.093 178.715 176.600 0.036 0.000 0.974 52 E CA 1.031 57.452 56.400 0.034 0.000 0.808 52 E CB -0.255 29.467 29.700 0.035 0.000 0.768 52 E HN 0.530 nan 8.360 nan 0.000 0.453 53 M N 1.892 121.532 119.600 0.065 0.000 3.310 53 M HA 0.154 4.634 4.480 -0.000 0.000 0.233 53 M C 0.652 176.992 176.300 0.067 0.000 1.267 53 M CA 0.538 55.876 55.300 0.064 0.000 1.301 53 M CB -0.943 31.723 32.600 0.110 0.000 1.186 53 M HN 0.313 nan 8.290 nan 0.000 0.515 54 G N 2.523 111.346 108.800 0.039 0.000 2.684 54 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.358 54 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.358 54 G C 0.039 174.951 174.900 0.021 0.000 1.164 54 G CA 0.852 45.967 45.100 0.025 0.000 0.935 54 G HN 0.555 nan 8.290 nan 0.000 0.574 55 R N 0.286 120.799 120.500 0.022 0.000 2.888 55 R HA 0.736 5.076 4.340 -0.000 0.000 0.266 55 R C -0.188 176.132 176.300 0.033 0.000 1.020 55 R CA -0.319 55.785 56.100 0.007 0.000 0.963 55 R CB 1.924 32.220 30.300 -0.007 0.000 1.197 55 R HN 0.922 nan 8.270 nan 0.000 0.481 56 K N -0.348 120.059 120.400 0.012 0.000 2.536 56 K HA 0.551 4.871 4.320 -0.000 0.000 0.269 56 K C -1.280 175.330 176.600 0.016 0.000 0.965 56 K CA -1.077 55.234 56.287 0.040 0.000 0.860 56 K CB 1.859 34.394 32.500 0.057 0.000 1.423 56 K HN 0.215 nan 8.250 nan 0.000 0.438 57 D N 0.541 120.966 120.400 0.041 0.000 2.437 57 D HA 0.615 5.255 4.640 -0.000 0.000 0.259 57 D C -0.851 175.472 176.300 0.039 0.000 1.118 57 D CA -0.465 53.560 54.000 0.041 0.000 1.017 57 D CB 1.335 42.175 40.800 0.066 0.000 1.120 57 D HN 0.495 nan 8.370 nan 0.000 0.541 58 L N 0.268 121.516 121.223 0.042 0.000 2.611 58 L HA 0.302 4.642 4.340 -0.000 0.000 0.260 58 L C -2.001 174.897 176.870 0.047 0.000 0.924 58 L CA -0.565 54.299 54.840 0.039 0.000 0.901 58 L CB 1.425 43.494 42.059 0.017 0.000 1.369 58 L HN 0.179 nan 8.230 nan 0.000 0.415 59 I N 4.403 125.004 120.570 0.052 0.000 2.437 59 I HA 0.292 4.462 4.170 -0.000 0.000 0.279 59 I C -0.217 175.928 176.117 0.047 0.000 1.028 59 I CA -0.464 60.867 61.300 0.051 0.000 1.142 59 I CB 1.345 39.380 38.000 0.058 0.000 1.266 59 I HN 0.575 nan 8.210 nan 0.000 0.461 60 K N 6.747 127.171 120.400 0.040 0.000 2.183 60 K HA 0.429 4.749 4.320 -0.000 0.000 0.272 60 K C -0.025 176.593 176.600 0.030 0.000 1.113 60 K CA -0.232 56.078 56.287 0.039 0.000 0.949 60 K CB 0.750 33.269 32.500 0.033 0.000 1.365 60 K HN 0.492 nan 8.250 nan 0.000 0.420 61 I N 3.023 123.612 120.570 0.030 0.000 2.347 61 I HA -0.001 4.169 4.170 -0.000 0.000 0.294 61 I C 1.015 177.119 176.117 -0.023 0.000 1.090 61 I CA 0.027 61.331 61.300 0.006 0.000 1.314 61 I CB 0.240 38.246 38.000 0.010 0.000 1.423 61 I HN 0.540 nan 8.210 nan 0.000 0.503 62 E N 5.913 126.093 120.200 -0.033 0.000 2.374 62 E HA 0.023 4.373 4.350 -0.000 0.000 0.260 62 E C 0.457 176.981 176.600 -0.126 0.000 1.101 62 E CA -0.422 55.947 56.400 -0.053 0.000 0.907 62 E CB 0.619 30.306 29.700 -0.021 0.000 1.014 62 E HN 0.526 nan 8.360 nan 0.000 0.427 63 N N 0.680 119.277 118.700 -0.171 0.000 2.608 63 N HA -0.190 4.550 4.740 -0.000 0.000 0.246 63 N C -1.387 173.903 175.510 -0.367 0.000 1.162 63 N CA 1.637 54.535 53.050 -0.253 0.000 0.736 63 N CB -0.669 37.736 38.487 -0.137 0.000 1.078 63 N HN 0.310 nan 8.380 nan 0.000 0.554 64 T N -0.418 113.860 114.554 -0.461 0.000 2.952 64 T HA 0.601 4.951 4.350 -0.000 0.000 0.305 64 T C -0.624 173.794 174.700 -0.470 0.000 1.064 64 T CA -0.522 61.337 62.100 -0.401 0.000 1.008 64 T CB 1.256 70.026 68.868 -0.163 0.000 1.078 64 T HN 0.026 nan 8.240 nan 0.000 0.459 65 F N 1.879 121.835 119.950 0.009 0.000 2.532 65 F HA 0.601 5.128 4.527 -0.000 0.000 0.321 65 F C -0.179 175.622 175.800 0.002 0.000 1.089 65 F CA -1.361 56.644 58.000 0.007 0.000 0.926 65 F CB 1.473 40.477 39.000 0.006 0.000 1.168 65 F HN 0.166 nan 8.300 nan 0.000 0.459 66 L N 2.504 123.851 121.223 0.207 0.000 2.289 66 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 66 L C 0.173 177.086 176.870 0.071 0.000 1.049 66 L CA -0.852 54.046 54.840 0.098 0.000 0.804 66 L CB 1.338 43.432 42.059 0.060 0.000 1.195 66 L HN 0.641 nan 8.230 nan 0.000 0.428 67 S N 0.960 116.686 115.700 0.044 0.000 2.537 67 S HA -0.002 4.468 4.470 -0.000 0.000 0.286 67 S C 1.150 175.753 174.600 0.005 0.000 1.299 67 S CA -0.677 57.538 58.200 0.024 0.000 1.067 67 S CB 0.841 64.051 63.200 0.016 0.000 0.864 67 S HN 0.751 nan 8.310 nan 0.000 0.494 68 E N 2.292 122.492 120.200 -0.000 0.000 2.444 68 E HA -0.267 4.083 4.350 -0.000 0.000 0.204 68 E C 0.071 176.662 176.600 -0.015 0.000 1.049 68 E CA 1.651 58.046 56.400 -0.009 0.000 0.872 68 E CB -0.685 29.009 29.700 -0.011 0.000 0.791 68 E HN 0.833 nan 8.360 nan 0.000 0.548 69 D N 1.152 121.542 120.400 -0.016 0.000 2.107 69 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 69 D C 2.128 178.400 176.300 -0.046 0.000 0.978 69 D CA 1.460 55.446 54.000 -0.023 0.000 0.852 69 D CB -0.149 40.642 40.800 -0.015 0.000 1.008 69 D HN 0.209 nan 8.370 nan 0.000 0.458 70 Q N 0.532 120.299 119.800 -0.056 0.000 2.029 70 Q HA -0.187 4.153 4.340 -0.000 0.000 0.209 70 Q C 2.359 178.286 176.000 -0.121 0.000 0.999 70 Q CA 1.458 57.196 55.803 -0.108 0.000 0.857 70 Q CB -0.464 28.224 28.738 -0.082 0.000 0.926 70 Q HN 0.143 nan 8.270 nan 0.000 0.415 71 V N 1.730 121.606 119.914 -0.063 0.000 2.252 71 V HA -0.368 3.752 4.120 -0.000 0.000 0.255 71 V C 1.705 177.770 176.094 -0.049 0.000 1.071 71 V CA 2.359 64.635 62.300 -0.040 0.000 1.050 71 V CB -0.797 31.018 31.823 -0.015 0.000 0.654 71 V HN 0.369 nan 8.190 nan 0.000 0.448 72 D N -0.878 119.494 120.400 -0.045 0.000 2.104 72 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 72 D C 2.370 178.639 176.300 -0.051 0.000 0.994 72 D CA 1.133 55.111 54.000 -0.036 0.000 0.830 72 D CB -0.372 40.412 40.800 -0.027 0.000 0.959 72 D HN 0.414 nan 8.370 nan 0.000 0.452 73 Q N 0.002 119.740 119.800 -0.104 0.000 2.197 73 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 73 Q C 2.476 178.424 176.000 -0.087 0.000 0.993 73 Q CA 0.837 56.548 55.803 -0.154 0.000 0.883 73 Q CB -0.496 28.008 28.738 -0.391 0.000 0.916 73 Q HN 0.460 nan 8.270 nan 0.000 0.418 74 L N -0.155 121.019 121.223 -0.082 0.000 1.971 74 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 74 L C 2.432 179.420 176.870 0.197 0.000 1.072 74 L CA 1.320 56.245 54.840 0.142 0.000 0.758 74 L CB -1.282 40.837 42.059 0.099 0.000 0.889 74 L HN 0.205 nan 8.230 nan 0.000 0.433 75 A N 0.646 123.504 122.820 0.063 0.000 1.629 75 A HA -0.343 3.977 4.320 -0.000 0.000 0.323 75 A C 1.986 179.531 177.584 -0.065 0.000 3.767 75 A CA 3.066 55.102 52.037 -0.001 0.000 0.895 75 A CB -1.442 17.541 19.000 -0.028 0.000 0.766 75 A HN 0.447 nan 8.150 nan 0.000 0.562 76 L N -3.032 118.063 121.223 -0.214 0.000 2.270 76 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 76 L C 2.185 178.848 176.870 -0.345 0.000 1.104 76 L CA 1.566 56.176 54.840 -0.383 0.000 0.804 76 L CB -0.644 41.046 42.059 -0.614 0.000 0.937 76 L HN 0.581 nan 8.230 nan 0.000 0.450 77 Y N -0.631 119.747 120.300 0.130 0.000 2.509 77 Y HA 0.585 5.135 4.550 0.000 0.000 0.270 77 Y C 1.198 177.160 175.900 0.103 0.000 1.103 77 Y CA 0.040 58.208 58.100 0.113 0.000 1.278 77 Y CB 0.088 38.624 38.460 0.127 0.000 1.087 77 Y HN 0.020 nan 8.280 nan 0.000 0.542 78 A N 0.480 123.444 122.820 0.240 0.000 3.411 78 A HA 0.298 4.618 4.320 -0.000 0.000 0.238 78 A C -2.123 175.525 177.584 0.108 0.000 1.140 78 A CA -0.749 51.386 52.037 0.164 0.000 0.980 78 A CB -0.004 19.109 19.000 0.189 0.000 1.371 78 A HN -0.019 nan 8.150 nan 0.000 0.700 79 P HA -0.256 nan 4.420 nan 0.000 0.214 79 P C 0.898 178.212 177.300 0.023 0.000 1.163 79 P CA 1.519 64.634 63.100 0.026 0.000 0.889 79 P CB 0.192 31.890 31.700 -0.003 0.000 0.790 80 Q N -0.590 119.221 119.800 0.019 0.000 2.451 80 Q HA 0.247 4.587 4.340 -0.000 0.000 0.206 80 Q C 1.050 177.073 176.000 0.039 0.000 0.947 80 Q CA -0.009 55.799 55.803 0.008 0.000 0.937 80 Q CB -0.153 28.568 28.738 -0.028 0.000 1.025 80 Q HN 0.167 nan 8.270 nan 0.000 0.511 81 A N 1.763 124.624 122.820 0.067 0.000 2.477 81 A HA 0.242 4.562 4.320 -0.000 0.000 0.246 81 A C 0.055 177.689 177.584 0.083 0.000 1.078 81 A CA 0.117 52.213 52.037 0.098 0.000 0.770 81 A CB 0.320 19.383 19.000 0.105 0.000 1.011 81 A HN 0.067 nan 8.150 nan 0.000 0.494 82 T N 1.948 116.559 114.554 0.094 0.000 2.829 82 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 82 T C -0.232 174.506 174.700 0.065 0.000 0.990 82 T CA -0.376 61.767 62.100 0.072 0.000 1.028 82 T CB 1.248 70.162 68.868 0.076 0.000 0.951 82 T HN 0.487 nan 8.240 nan 0.000 0.460 83 V N 4.320 124.265 119.914 0.053 0.000 2.275 83 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 83 V C -0.168 175.955 176.094 0.050 0.000 1.028 83 V CA -1.123 61.211 62.300 0.056 0.000 0.810 83 V CB 0.260 32.114 31.823 0.052 0.000 1.043 83 V HN 0.757 nan 8.190 nan 0.000 0.453 84 N N 3.977 122.711 118.700 0.057 0.000 2.426 84 N HA 0.396 5.136 4.740 -0.000 0.000 0.275 84 N C -0.120 175.430 175.510 0.067 0.000 1.019 84 N CA -0.503 52.574 53.050 0.046 0.000 0.941 84 N CB 1.964 40.477 38.487 0.044 0.000 1.123 84 N HN 0.513 nan 8.380 nan 0.000 0.486 85 R N 1.648 122.157 120.500 0.015 0.000 2.316 85 R HA 0.287 4.627 4.340 -0.000 0.000 0.314 85 R C -0.466 175.849 176.300 0.025 0.000 1.069 85 R CA -0.249 55.836 56.100 -0.025 0.000 0.959 85 R CB 0.387 30.503 30.300 -0.307 0.000 0.987 85 R HN 0.411 nan 8.270 nan 0.000 0.446 86 I N 3.066 123.752 120.570 0.193 0.000 2.411 86 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 86 I C -0.353 175.923 176.117 0.265 0.000 1.012 86 I CA -0.510 60.897 61.300 0.178 0.000 1.119 86 I CB 1.391 39.496 38.000 0.174 0.000 1.261 86 I HN 0.470 nan 8.210 nan 0.000 0.448 87 D N 4.474 124.969 120.400 0.159 0.000 2.272 87 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 87 D C 0.340 176.696 176.300 0.093 0.000 0.990 87 D CA -0.290 53.816 54.000 0.177 0.000 0.931 87 D CB 0.962 41.823 40.800 0.100 0.000 1.195 87 D HN 0.319 nan 8.370 nan 0.000 0.477 88 N N 2.459 121.174 118.700 0.025 0.000 2.678 88 N HA -0.285 4.455 4.740 -0.000 0.000 0.268 88 N C -0.575 174.928 175.510 -0.012 0.000 1.010 88 N CA 1.040 54.031 53.050 -0.099 0.000 0.784 88 N CB -1.537 36.905 38.487 -0.074 0.000 0.905 88 N HN 0.617 nan 8.380 nan 0.000 0.552 89 Y N -2.871 117.457 120.300 0.046 0.000 3.978 89 Y HA -0.360 4.190 4.550 -0.000 0.000 0.219 89 Y C 0.537 176.457 175.900 0.033 0.000 1.153 89 Y CA 0.855 58.976 58.100 0.036 0.000 1.718 89 Y CB -0.754 37.721 38.460 0.025 0.000 1.541 89 Y HN 0.356 nan 8.280 nan 0.000 0.640 90 E N -0.645 119.662 120.200 0.177 0.000 2.375 90 E HA 0.292 4.642 4.350 -0.000 0.000 0.280 90 E C -0.797 175.848 176.600 0.075 0.000 0.972 90 E CA -0.746 55.719 56.400 0.107 0.000 0.782 90 E CB 2.304 32.053 29.700 0.081 0.000 1.229 90 E HN -0.081 nan 8.360 nan 0.000 0.439 91 V N 3.068 123.014 119.914 0.054 0.000 2.393 91 V HA -0.018 4.102 4.120 -0.000 0.000 0.257 91 V C 1.541 177.640 176.094 0.008 0.000 1.040 91 V CA 0.186 62.506 62.300 0.034 0.000 1.097 91 V CB -0.357 31.482 31.823 0.028 0.000 1.101 91 V HN 0.514 nan 8.190 nan 0.000 0.479 92 V N 3.665 123.570 119.914 -0.013 0.000 2.453 92 V HA 0.135 4.255 4.120 -0.000 0.000 0.247 92 V C 1.370 177.431 176.094 -0.054 0.000 1.048 92 V CA 1.625 63.900 62.300 -0.042 0.000 1.049 92 V CB -0.333 31.441 31.823 -0.082 0.000 0.672 92 V HN 0.908 nan 8.190 nan 0.000 0.457 93 G N 0.061 108.823 108.800 -0.065 0.000 2.744 93 G HA2 0.465 4.425 3.960 -0.000 0.000 0.286 93 G HA3 0.465 4.425 3.960 -0.000 0.000 0.286 93 G C -0.907 173.974 174.900 -0.032 0.000 1.497 93 G CA -0.623 44.443 45.100 -0.057 0.000 1.070 93 G HN 0.159 nan 8.290 nan 0.000 0.539 94 K N 1.754 122.146 120.400 -0.013 0.000 2.316 94 K HA 0.427 4.747 4.320 -0.000 0.000 0.289 94 K C -0.143 176.457 176.600 0.000 0.000 1.070 94 K CA -0.034 56.254 56.287 0.003 0.000 0.928 94 K CB 0.947 33.454 32.500 0.010 0.000 1.039 94 K HN 0.393 nan 8.250 nan 0.000 0.480 95 S N 3.265 118.969 115.700 0.006 0.000 2.478 95 S HA 0.400 4.870 4.470 -0.000 0.000 0.312 95 S C -0.392 174.217 174.600 0.015 0.000 1.094 95 S CA -0.938 57.265 58.200 0.005 0.000 1.081 95 S CB 1.597 64.795 63.200 -0.002 0.000 1.007 95 S HN 0.448 nan 8.310 nan 0.000 0.475 96 R N 1.887 122.394 120.500 0.011 0.000 2.460 96 R HA 0.422 4.762 4.340 -0.000 0.000 0.303 96 R C -2.859 173.446 176.300 0.008 0.000 0.968 96 R CA -2.174 53.935 56.100 0.014 0.000 0.889 96 R CB 1.090 31.397 30.300 0.011 0.000 1.123 96 R HN 0.341 nan 8.270 nan 0.000 0.455 97 P HA 0.034 nan 4.420 nan 0.000 0.274 97 P C -0.689 176.609 177.300 -0.003 0.000 1.291 97 P CA 0.157 63.261 63.100 0.006 0.000 0.815 97 P CB 0.959 32.670 31.700 0.018 0.000 0.897 98 S N 3.439 119.135 115.700 -0.008 0.000 2.672 98 S HA 0.436 4.906 4.470 -0.000 0.000 0.276 98 S C -0.303 174.287 174.600 -0.016 0.000 1.207 98 S CA -0.727 57.465 58.200 -0.013 0.000 1.002 98 S CB 0.291 63.484 63.200 -0.012 0.000 0.998 98 S HN 0.269 nan 8.310 nan 0.000 0.542 99 L N 4.909 126.120 121.223 -0.020 0.000 2.313 99 L HA 0.546 4.886 4.340 -0.000 0.000 0.282 99 L C -1.918 174.944 176.870 -0.014 0.000 1.092 99 L CA -1.543 53.284 54.840 -0.022 0.000 0.831 99 L CB 0.450 42.490 42.059 -0.032 0.000 1.159 99 L HN 0.582 nan 8.230 nan 0.000 0.442 100 P HA 0.229 nan 4.420 nan 0.000 0.302 100 P C -0.253 177.051 177.300 0.007 0.000 1.307 100 P CA -0.201 62.898 63.100 -0.000 0.000 0.754 100 P CB 1.152 32.855 31.700 0.005 0.000 1.298 101 E N -0.929 119.278 120.200 0.013 0.000 2.079 101 E HA 0.021 4.370 4.350 -0.000 0.000 0.191 101 E C 0.778 177.400 176.600 0.037 0.000 0.961 101 E CA 0.390 56.800 56.400 0.018 0.000 0.823 101 E CB 0.160 29.865 29.700 0.010 0.000 0.789 101 E HN 0.409 nan 8.360 nan 0.000 0.459 102 R N 0.749 121.274 120.500 0.043 0.000 2.589 102 R HA 0.453 4.793 4.340 -0.000 0.000 0.293 102 R C -0.723 175.633 176.300 0.094 0.000 0.963 102 R CA -0.626 55.517 56.100 0.072 0.000 0.905 102 R CB 1.318 31.650 30.300 0.053 0.000 1.144 102 R HN -0.075 nan 8.270 nan 0.000 0.459 103 I N 3.026 123.687 120.570 0.151 0.000 2.330 103 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 103 I C -0.580 175.666 176.117 0.216 0.000 1.025 103 I CA -0.564 60.840 61.300 0.174 0.000 1.197 103 I CB 1.303 39.414 38.000 0.185 0.000 1.358 103 I HN 0.645 nan 8.210 nan 0.000 0.467 104 D N 6.409 126.911 120.400 0.171 0.000 2.210 104 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 104 D C 0.982 177.399 176.300 0.195 0.000 1.078 104 D CA 0.056 54.160 54.000 0.173 0.000 0.875 104 D CB 0.967 41.837 40.800 0.117 0.000 1.175 104 D HN 0.548 nan 8.370 nan 0.000 0.440 105 N N 1.485 120.306 118.700 0.200 0.000 2.664 105 N HA -0.252 4.488 4.740 -0.000 0.000 0.253 105 N C 0.540 176.143 175.510 0.155 0.000 0.998 105 N CA 1.051 54.209 53.050 0.180 0.000 0.796 105 N CB -1.314 37.255 38.487 0.136 0.000 0.955 105 N HN 0.260 nan 8.380 nan 0.000 0.545 106 V N -4.923 115.099 119.914 0.179 0.000 3.548 106 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 106 V C 1.026 177.170 176.094 0.082 0.000 1.446 106 V CA -0.300 62.071 62.300 0.118 0.000 1.023 106 V CB 0.210 32.158 31.823 0.209 0.000 0.820 106 V HN 0.148 nan 8.190 nan 0.000 0.438 107 L N 0.894 122.185 121.223 0.112 0.000 2.375 107 L HA 0.633 4.972 4.340 -0.000 0.000 0.268 107 L C -0.583 176.294 176.870 0.011 0.000 1.058 107 L CA -0.751 54.094 54.840 0.008 0.000 0.803 107 L CB 2.043 43.999 42.059 -0.171 0.000 1.212 107 L HN -0.009 nan 8.230 nan 0.000 0.451 108 V N 1.321 121.202 119.914 -0.055 0.000 2.409 108 V HA 0.097 4.217 4.120 -0.000 0.000 0.290 108 V C -0.143 176.025 176.094 0.125 0.000 1.017 108 V CA -0.736 61.582 62.300 0.030 0.000 0.841 108 V CB 1.626 33.423 31.823 -0.045 0.000 1.003 108 V HN 0.903 nan 8.190 nan 0.000 0.426 109 C N 9.196 128.773 119.300 0.463 0.000 2.519 109 C HA 0.121 4.581 4.460 -0.000 0.000 0.402 109 C C -0.654 174.662 174.990 0.542 0.000 1.475 109 C CA -0.606 58.846 59.018 0.722 0.000 1.504 109 C CB -0.073 28.162 27.740 0.826 0.000 2.454 109 C HN 0.767 nan 8.230 nan 0.000 0.615 110 P HA -0.025 nan 4.420 nan 0.000 0.239 110 P C -0.002 177.328 177.300 0.049 0.000 1.184 110 P CA 0.689 63.801 63.100 0.021 0.000 0.760 110 P CB -0.329 31.167 31.700 -0.341 0.000 0.884 111 N N 0.032 118.888 118.700 0.259 0.000 2.416 111 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 111 N C 0.874 176.349 175.510 -0.058 0.000 1.195 111 N CA 0.414 53.566 53.050 0.169 0.000 0.943 111 N CB 0.177 38.840 38.487 0.293 0.000 1.115 111 N HN -0.124 nan 8.380 nan 0.000 0.481 112 S N 3.271 118.972 115.700 0.002 0.000 2.348 112 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 112 S C 1.160 175.693 174.600 -0.112 0.000 1.033 112 S CA 1.013 59.209 58.200 -0.007 0.000 1.010 112 S CB -0.353 62.869 63.200 0.037 0.000 0.891 112 S HN 0.758 nan 8.310 nan 0.000 0.442 113 N N 0.697 119.360 118.700 -0.061 0.000 2.683 113 N HA 0.123 4.863 4.740 -0.000 0.000 0.256 113 N C -0.216 175.240 175.510 -0.090 0.000 1.270 113 N CA -0.149 52.867 53.050 -0.055 0.000 0.954 113 N CB -0.279 38.201 38.487 -0.011 0.000 1.289 113 N HN 0.333 nan 8.380 nan 0.000 0.508 114 C N -0.597 118.572 119.300 -0.220 0.000 2.484 114 C HA 0.475 4.935 4.460 -0.000 0.000 0.409 114 C C 1.640 176.529 174.990 -0.168 0.000 1.434 114 C CA -0.660 58.243 59.018 -0.192 0.000 1.913 114 C CB 0.203 27.784 27.740 -0.264 0.000 2.028 114 C HN 0.515 nan 8.230 nan 0.000 0.516 115 I N 0.855 121.349 120.570 -0.126 0.000 4.139 115 I HA 0.125 4.295 4.170 -0.000 0.000 0.320 115 I C 2.334 178.346 176.117 -0.174 0.000 1.290 115 I CA 1.403 62.631 61.300 -0.121 0.000 1.253 115 I CB 0.016 37.964 38.000 -0.088 0.000 1.122 115 I HN 0.789 nan 8.210 nan 0.000 0.421 116 S N -0.864 114.696 115.700 -0.233 0.000 2.465 116 S HA -0.222 4.247 4.470 -0.000 0.000 0.241 116 S C 1.856 176.505 174.600 0.081 0.000 1.000 116 S CA 1.388 59.451 58.200 -0.227 0.000 0.964 116 S CB -1.122 62.040 63.200 -0.063 0.000 0.763 116 S HN 0.621 nan 8.310 nan 0.000 0.512 117 H N 0.998 120.031 119.070 -0.061 0.000 2.372 117 H HA 0.232 4.788 4.556 -0.000 0.000 0.301 117 H C 2.431 177.740 175.328 -0.033 0.000 1.065 117 H CA 0.786 56.821 56.048 -0.021 0.000 1.364 117 H CB -0.066 29.700 29.762 0.006 0.000 1.406 117 H HN 0.596 nan 8.280 nan 0.000 0.521 118 A N 0.718 123.591 122.820 0.087 0.000 2.178 118 A HA 0.028 4.348 4.320 -0.000 0.000 0.211 118 A C 0.700 178.282 177.584 -0.003 0.000 1.157 118 A CA 0.260 52.316 52.037 0.032 0.000 0.780 118 A CB 0.307 19.318 19.000 0.019 0.000 0.828 118 A HN 0.290 nan 8.150 nan 0.000 0.476 119 E N -0.792 119.388 120.200 -0.032 0.000 2.299 119 E HA 0.316 4.666 4.350 -0.000 0.000 0.260 119 E C -2.393 174.181 176.600 -0.043 0.000 0.944 119 E CA -2.142 54.230 56.400 -0.046 0.000 0.815 119 E CB 0.356 30.014 29.700 -0.069 0.000 1.252 119 E HN -0.141 nan 8.360 nan 0.000 0.418 120 P HA -0.021 nan 4.420 nan 0.000 0.301 120 P C -0.490 176.812 177.300 0.004 0.000 1.560 120 P CA 0.419 63.517 63.100 -0.005 0.000 0.784 120 P CB -0.328 31.375 31.700 0.004 0.000 1.715 121 V N -4.982 114.918 119.914 -0.024 0.000 2.715 121 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 121 V C -0.008 176.117 176.094 0.052 0.000 1.054 121 V CA -0.850 61.458 62.300 0.015 0.000 0.928 121 V CB 2.306 34.078 31.823 -0.085 0.000 1.007 121 V HN -0.255 nan 8.190 nan 0.000 0.437 122 S N 2.947 118.727 115.700 0.134 0.000 2.430 122 S HA 0.436 4.906 4.470 -0.000 0.000 0.289 122 S C 0.429 175.168 174.600 0.233 0.000 1.143 122 S CA -0.126 58.165 58.200 0.151 0.000 1.067 122 S CB 0.498 63.773 63.200 0.125 0.000 0.964 122 S HN 1.474 nan 8.310 nan 0.000 0.485 123 S N 3.678 119.526 115.700 0.246 0.000 2.642 123 S HA 0.164 4.634 4.470 -0.000 0.000 0.308 123 S C 0.094 174.902 174.600 0.347 0.000 1.255 123 S CA -0.412 58.005 58.200 0.361 0.000 1.057 123 S CB 0.443 63.902 63.200 0.432 0.000 0.785 123 S HN 0.553 nan 8.310 nan 0.000 0.500 124 S N 2.416 118.271 115.700 0.258 0.000 2.572 124 S HA 0.735 5.205 4.470 -0.000 0.000 0.274 124 S C -1.553 173.009 174.600 -0.063 0.000 1.150 124 S CA -0.793 57.512 58.200 0.176 0.000 0.944 124 S CB 0.339 63.567 63.200 0.047 0.000 1.071 124 S HN 0.587 nan 8.310 nan 0.000 0.479 125 F N 1.782 121.774 119.950 0.069 0.000 2.603 125 F HA 0.807 5.333 4.527 -0.000 0.000 0.317 125 F C 0.336 176.151 175.800 0.024 0.000 1.066 125 F CA -0.769 57.260 58.000 0.049 0.000 0.941 125 F CB 2.028 41.075 39.000 0.077 0.000 1.291 125 F HN 0.701 nan 8.300 nan 0.000 0.472 126 A N 1.366 124.273 122.820 0.144 0.000 2.276 126 A HA 0.675 4.995 4.320 -0.000 0.000 0.316 126 A C -1.140 176.505 177.584 0.101 0.000 1.229 126 A CA -0.616 51.470 52.037 0.081 0.000 0.851 126 A CB 0.583 19.593 19.000 0.016 0.000 1.165 126 A HN 0.517 nan 8.150 nan 0.000 0.513 127 V N 3.915 123.876 119.914 0.079 0.000 2.372 127 V HA 0.271 4.391 4.120 -0.000 0.000 0.261 127 V C 0.719 176.833 176.094 0.033 0.000 1.055 127 V CA -0.022 62.314 62.300 0.060 0.000 0.930 127 V CB 0.402 32.251 31.823 0.043 0.000 1.031 127 V HN 0.840 nan 8.190 nan 0.000 0.479 128 R N 5.166 125.686 120.500 0.033 0.000 2.287 128 R HA 0.267 4.607 4.340 -0.000 0.000 0.316 128 R C 0.141 176.448 176.300 0.011 0.000 1.050 128 R CA -0.641 55.469 56.100 0.018 0.000 0.983 128 R CB 0.474 30.785 30.300 0.018 0.000 1.140 128 R HN 0.579 nan 8.270 nan 0.000 0.528 129 K N 5.006 125.404 120.400 -0.003 0.000 2.412 129 K HA 0.014 4.334 4.320 -0.000 0.000 0.284 129 K C -0.914 175.680 176.600 -0.010 0.000 1.046 129 K CA 0.105 56.381 56.287 -0.017 0.000 0.999 129 K CB 0.437 32.921 32.500 -0.027 0.000 0.941 129 K HN 0.720 nan 8.250 nan 0.000 0.474 130 R N 2.870 123.365 120.500 -0.009 0.000 2.473 130 R HA 0.464 4.804 4.340 -0.000 0.000 0.303 130 R C -0.214 176.084 176.300 -0.004 0.000 1.002 130 R CA -0.260 55.839 56.100 -0.001 0.000 0.884 130 R CB 1.045 31.352 30.300 0.011 0.000 1.173 130 R HN 0.538 nan 8.270 nan 0.000 0.464 131 A N 2.456 125.272 122.820 -0.006 0.000 2.783 131 A HA -0.272 4.048 4.320 -0.000 0.000 0.292 131 A C 0.162 177.737 177.584 -0.015 0.000 1.495 131 A CA 0.853 52.886 52.037 -0.007 0.000 0.787 131 A CB -1.892 17.109 19.000 0.001 0.000 1.017 131 A HN 0.999 nan 8.150 nan 0.000 0.516 132 N N -0.584 118.100 118.700 -0.027 0.000 2.688 132 N HA -0.156 4.584 4.740 -0.000 0.000 0.258 132 N C -0.694 174.778 175.510 -0.065 0.000 1.016 132 N CA 1.854 54.876 53.050 -0.047 0.000 0.747 132 N CB -0.614 37.847 38.487 -0.042 0.000 0.895 132 N HN 0.992 nan 8.380 nan 0.000 0.543 133 D N 0.168 120.527 120.400 -0.067 0.000 2.966 133 D HA 0.278 4.918 4.640 -0.000 0.000 0.222 133 D C -0.457 175.809 176.300 -0.058 0.000 1.292 133 D CA -0.429 53.530 54.000 -0.068 0.000 0.907 133 D CB 1.233 42.045 40.800 0.019 0.000 1.621 133 D HN 0.108 nan 8.370 nan 0.000 0.557 134 I N 1.674 122.163 120.570 -0.134 0.000 2.499 134 I HA 0.579 4.749 4.170 -0.000 0.000 0.296 134 I C 0.505 176.708 176.117 0.145 0.000 0.992 134 I CA -0.774 60.517 61.300 -0.016 0.000 1.297 134 I CB 1.720 39.663 38.000 -0.095 0.000 1.410 134 I HN 0.366 nan 8.210 nan 0.000 0.507 135 A N 6.971 129.851 122.820 0.100 0.000 2.350 135 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 135 A C -0.894 176.760 177.584 0.116 0.000 1.118 135 A CA -0.545 51.561 52.037 0.114 0.000 0.783 135 A CB 1.170 20.217 19.000 0.078 0.000 1.236 135 A HN 0.687 nan 8.150 nan 0.000 0.457 136 L N 1.757 123.070 121.223 0.150 0.000 2.372 136 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 136 L C -0.297 176.743 176.870 0.283 0.000 0.988 136 L CA -0.723 54.246 54.840 0.215 0.000 0.833 136 L CB 1.952 44.106 42.059 0.159 0.000 1.236 136 L HN 0.721 nan 8.230 nan 0.000 0.410 137 K N 2.930 123.455 120.400 0.207 0.000 2.268 137 K HA 0.245 4.565 4.320 -0.000 0.000 0.276 137 K C -0.450 176.076 176.600 -0.123 0.000 1.080 137 K CA -0.291 56.021 56.287 0.042 0.000 0.910 137 K CB 0.793 33.275 32.500 -0.030 0.000 1.163 137 K HN 0.607 nan 8.250 nan 0.000 0.465 138 C N 6.052 125.163 119.300 -0.315 0.000 2.633 138 C HA 0.073 4.533 4.460 -0.000 0.000 0.415 138 C C 1.552 176.255 174.990 -0.479 0.000 1.393 138 C CA -0.119 58.374 59.018 -0.875 0.000 1.700 138 C CB -0.736 26.681 27.740 -0.538 0.000 2.541 138 C HN 1.066 nan 8.230 nan 0.000 0.603 139 K N 4.004 124.095 120.400 -0.515 0.000 2.362 139 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 139 K C 0.464 176.782 176.600 -0.471 0.000 1.046 139 K CA 1.699 57.738 56.287 -0.414 0.000 0.952 139 K CB -0.100 32.148 32.500 -0.420 0.000 0.753 139 K HN 0.831 nan 8.250 nan 0.000 0.466 140 Y N 0.994 121.169 120.300 -0.208 0.000 2.304 140 Y HA -0.045 4.505 4.550 -0.000 0.000 0.265 140 Y C 2.857 178.689 175.900 -0.112 0.000 1.074 140 Y CA 0.486 58.511 58.100 -0.125 0.000 1.102 140 Y CB -0.809 37.595 38.460 -0.094 0.000 1.037 140 Y HN 0.301 nan 8.280 nan 0.000 0.484 141 C N 0.386 119.735 119.300 0.081 0.000 2.409 141 C HA -0.088 4.372 4.460 -0.000 0.000 0.288 141 C C 1.000 175.961 174.990 -0.048 0.000 1.395 141 C CA 0.559 59.585 59.018 0.013 0.000 1.792 141 C CB -1.586 26.168 27.740 0.023 0.000 1.847 141 C HN 0.732 nan 8.230 nan 0.000 0.534 142 E N -0.584 119.554 120.200 -0.102 0.000 2.868 142 E HA -0.163 4.187 4.350 -0.000 0.000 0.278 142 E C -0.538 175.972 176.600 -0.150 0.000 1.009 142 E CA 0.638 56.964 56.400 -0.124 0.000 0.856 142 E CB -0.722 28.926 29.700 -0.087 0.000 1.428 142 E HN 0.699 nan 8.360 nan 0.000 0.423 143 K N 0.979 121.246 120.400 -0.222 0.000 2.110 143 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 143 K C -0.119 176.130 176.600 -0.585 0.000 0.975 143 K CA -0.299 55.762 56.287 -0.375 0.000 0.895 143 K CB 1.555 33.797 32.500 -0.431 0.000 1.060 143 K HN 0.143 nan 8.250 nan 0.000 0.448 144 E N 2.573 122.450 120.200 -0.539 0.000 2.176 144 E HA 0.411 4.761 4.350 -0.000 0.000 0.267 144 E C -1.104 175.292 176.600 -0.341 0.000 0.893 144 E CA -0.375 55.797 56.400 -0.380 0.000 0.761 144 E CB 0.720 30.343 29.700 -0.128 0.000 1.133 144 E HN 0.363 nan 8.360 nan 0.000 0.409 145 F N 1.101 121.124 119.950 0.120 0.000 2.697 145 F HA 0.475 5.002 4.527 -0.000 0.000 0.386 145 F C 0.839 176.681 175.800 0.070 0.000 1.154 145 F CA -1.186 56.862 58.000 0.081 0.000 1.108 145 F CB 1.293 40.340 39.000 0.078 0.000 1.429 145 F HN 0.493 nan 8.300 nan 0.000 0.509 146 S N -1.341 114.513 115.700 0.256 0.000 2.738 146 S HA 0.214 4.684 4.470 -0.000 0.000 0.284 146 S C 0.635 175.301 174.600 0.109 0.000 1.146 146 S CA -0.061 58.235 58.200 0.160 0.000 0.997 146 S CB 0.974 64.231 63.200 0.095 0.000 1.081 146 S HN 0.814 nan 8.310 nan 0.000 0.553 147 H N 1.143 120.233 119.070 0.033 0.000 2.326 147 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 147 H C 1.777 177.097 175.328 -0.014 0.000 1.081 147 H CA 1.637 57.680 56.048 -0.009 0.000 1.334 147 H CB -0.705 29.036 29.762 -0.035 0.000 1.385 147 H HN 0.673 nan 8.280 nan 0.000 0.504 148 N N 1.719 119.807 118.700 -1.019 0.000 2.094 148 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 148 N C 1.895 177.246 175.510 -0.264 0.000 1.023 148 N CA 1.971 54.654 53.050 -0.613 0.000 0.857 148 N CB -0.662 37.557 38.487 -0.447 0.000 1.013 148 N HN 0.397 nan 8.380 nan 0.000 0.426 149 V N 1.408 121.216 119.914 -0.177 0.000 2.261 149 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 149 V C 2.536 178.566 176.094 -0.107 0.000 1.047 149 V CA 1.412 63.640 62.300 -0.120 0.000 1.015 149 V CB -0.751 31.012 31.823 -0.101 0.000 0.642 149 V HN 0.119 nan 8.190 nan 0.000 0.446 150 V N -0.023 119.844 119.914 -0.077 0.000 3.510 150 V HA 0.024 4.144 4.120 -0.000 0.000 0.270 150 V C 1.840 177.889 176.094 -0.076 0.000 1.201 150 V CA 0.983 63.233 62.300 -0.083 0.000 1.166 150 V CB -0.593 31.147 31.823 -0.139 0.000 0.825 150 V HN 0.443 nan 8.190 nan 0.000 0.484 151 L N -0.103 121.074 121.223 -0.076 0.000 2.554 151 L HA 0.248 4.588 4.340 -0.000 0.000 0.225 151 L C 2.344 179.204 176.870 -0.016 0.000 1.104 151 L CA 0.716 55.542 54.840 -0.024 0.000 0.866 151 L CB -0.225 41.812 42.059 -0.036 0.000 1.047 151 L HN 0.325 nan 8.230 nan 0.000 0.468 152 A N 0.313 123.104 122.820 -0.049 0.000 2.208 152 A HA 0.079 4.399 4.320 -0.000 0.000 0.209 152 A C 0.596 178.157 177.584 -0.039 0.000 1.161 152 A CA 0.266 52.278 52.037 -0.042 0.000 0.782 152 A CB -0.316 18.650 19.000 -0.057 0.000 0.816 152 A HN 0.562 nan 8.150 nan 0.000 0.477 153 N N 0.000 118.675 118.700 -0.041 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 153 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667