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 3h3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE AHEAQKAIAR NSLLIRSLPE QHVDALLSQA VWRSYDRGET LFLQEEKAQA DATA SEQUENCE IHVVIDGWVK LFRXTPTGSE AVVSVFTRGE SFGEAVALRN TPYPVSAEAV DATA SEQUENCE TPCEVXHIPS PVFVSLXRRD PEICISILAT TFGHLHSLVA QLEQLKAQTG DATA SEQUENCE AQRVAEFLLE LCDCDTGACE VTLPYDKXLI AGRLGXKPES LSRAFSRLKA DATA SEQUENCE AGVTVKRNHA EIEDIALLRD YAESD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.529 177.584 -0.092 0.000 1.274 2 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 3 H N 0.545 119.458 119.070 -0.262 0.000 2.741 3 H HA -0.188 4.368 4.556 -0.000 0.000 0.305 3 H C 1.069 176.313 175.328 -0.140 0.000 1.169 3 H CA 1.264 57.098 56.048 -0.358 0.000 1.144 3 H CB -1.284 27.999 29.762 -0.798 0.000 1.397 3 H HN 0.788 nan 8.280 nan 0.000 0.409 4 E N 0.471 120.661 120.200 -0.018 0.000 2.031 4 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 4 E C 2.393 179.013 176.600 0.034 0.000 0.994 4 E CA 1.088 57.499 56.400 0.018 0.000 0.800 4 E CB -0.035 29.660 29.700 -0.009 0.000 0.752 4 E HN 0.619 nan 8.360 nan 0.000 0.447 5 A N 0.424 123.251 122.820 0.011 0.000 1.933 5 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 5 A C 2.021 179.640 177.584 0.058 0.000 1.175 5 A CA 1.565 53.616 52.037 0.023 0.000 0.628 5 A CB -0.397 18.605 19.000 0.003 0.000 0.814 5 A HN 0.238 nan 8.150 nan 0.000 0.444 6 Q N -0.108 119.742 119.800 0.083 0.000 2.172 6 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 6 Q C 1.929 178.073 176.000 0.239 0.000 0.964 6 Q CA 1.564 57.469 55.803 0.170 0.000 0.855 6 Q CB -0.160 28.698 28.738 0.201 0.000 0.918 6 Q HN 0.676 nan 8.270 nan 0.000 0.444 7 K N 0.082 120.623 120.400 0.235 0.000 2.155 7 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 7 K C 2.048 178.719 176.600 0.117 0.000 1.052 7 K CA 0.918 57.335 56.287 0.217 0.000 0.948 7 K CB -0.126 32.498 32.500 0.207 0.000 0.728 7 K HN 0.171 nan 8.250 nan 0.000 0.448 8 A N 1.554 124.428 122.820 0.089 0.000 1.902 8 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 8 A C 2.102 179.715 177.584 0.048 0.000 1.181 8 A CA 1.317 53.387 52.037 0.056 0.000 0.623 8 A CB -0.578 18.447 19.000 0.042 0.000 0.818 8 A HN 0.168 nan 8.150 nan 0.000 0.443 9 I N -0.331 120.274 120.570 0.057 0.000 2.315 9 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 9 I C 2.892 179.028 176.117 0.032 0.000 1.117 9 I CA 0.999 62.324 61.300 0.042 0.000 1.404 9 I CB -0.259 37.769 38.000 0.048 0.000 1.071 9 I HN 0.350 nan 8.210 nan 0.000 0.419 10 A N 0.615 123.462 122.820 0.045 0.000 2.015 10 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 10 A C 2.300 179.883 177.584 -0.003 0.000 1.163 10 A CA 1.181 53.221 52.037 0.005 0.000 0.646 10 A CB -0.525 18.472 19.000 -0.006 0.000 0.806 10 A HN 0.310 nan 8.150 nan 0.000 0.448 11 R N -0.187 120.324 120.500 0.019 0.000 2.285 11 R HA -0.070 4.270 4.340 -0.000 0.000 0.213 11 R C 0.946 177.255 176.300 0.014 0.000 1.068 11 R CA 1.343 57.453 56.100 0.017 0.000 1.004 11 R CB -0.330 29.986 30.300 0.027 0.000 0.873 11 R HN 0.721 nan 8.270 nan 0.000 0.467 12 N N 0.026 118.734 118.700 0.014 0.000 2.398 12 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 12 N C -0.038 175.485 175.510 0.022 0.000 1.122 12 N CA -0.019 53.042 53.050 0.019 0.000 0.866 12 N CB 0.411 38.909 38.487 0.018 0.000 0.970 12 N HN 0.097 nan 8.380 nan 0.000 0.462 13 S N 0.267 115.969 115.700 0.004 0.000 2.593 13 S HA 0.083 4.553 4.470 -0.000 0.000 0.269 13 S C 1.170 175.776 174.600 0.011 0.000 1.334 13 S CA -0.737 57.459 58.200 -0.005 0.000 1.015 13 S CB 1.196 64.361 63.200 -0.059 0.000 0.912 13 S HN 0.036 nan 8.310 nan 0.000 0.541 14 L N 1.598 122.833 121.223 0.021 0.000 2.042 14 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 14 L C 2.156 179.025 176.870 -0.002 0.000 1.076 14 L CA 1.746 56.611 54.840 0.043 0.000 0.749 14 L CB -1.322 40.753 42.059 0.027 0.000 0.893 14 L HN 0.876 nan 8.230 nan 0.000 0.432 15 L N -0.726 120.452 121.223 -0.076 0.000 1.989 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 15 L C 2.320 179.147 176.870 -0.073 0.000 1.071 15 L CA 1.901 56.659 54.840 -0.137 0.000 0.749 15 L CB -0.617 41.287 42.059 -0.258 0.000 0.890 15 L HN 0.233 nan 8.230 nan 0.000 0.431 16 I N -0.503 120.033 120.570 -0.057 0.000 2.353 16 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 16 I C 2.636 178.765 176.117 0.019 0.000 1.119 16 I CA 1.114 62.405 61.300 -0.016 0.000 1.417 16 I CB -1.244 36.743 38.000 -0.022 0.000 1.078 16 I HN 0.344 nan 8.210 nan 0.000 0.421 17 R N 0.453 120.966 120.500 0.023 0.000 2.193 17 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 17 R C 2.185 178.513 176.300 0.047 0.000 1.110 17 R CA 1.168 57.287 56.100 0.032 0.000 0.988 17 R CB -0.167 30.155 30.300 0.036 0.000 0.871 17 R HN 0.260 nan 8.270 nan 0.000 0.458 18 S N 0.344 116.082 115.700 0.062 0.000 2.527 18 S HA 0.119 4.589 4.470 -0.000 0.000 0.222 18 S C 0.671 175.325 174.600 0.090 0.000 0.985 18 S CA 0.281 58.530 58.200 0.081 0.000 0.921 18 S CB 0.155 63.405 63.200 0.083 0.000 0.772 18 S HN 0.136 nan 8.310 nan 0.000 0.529 19 L N 3.100 124.378 121.223 0.092 0.000 2.357 19 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 19 L C -2.263 174.668 176.870 0.102 0.000 1.080 19 L CA -2.349 52.559 54.840 0.115 0.000 0.803 19 L CB 0.383 42.522 42.059 0.134 0.000 1.174 19 L HN -0.060 nan 8.230 nan 0.000 0.443 20 P HA 0.031 nan 4.420 nan 0.000 0.276 20 P C 0.070 177.425 177.300 0.091 0.000 1.230 20 P CA -0.222 62.945 63.100 0.111 0.000 0.776 20 P CB 1.305 33.099 31.700 0.158 0.000 0.888 21 E N 3.547 123.774 120.200 0.044 0.000 2.147 21 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 21 E C 1.730 178.323 176.600 -0.011 0.000 1.005 21 E CA 1.773 58.186 56.400 0.022 0.000 0.810 21 E CB -0.443 29.262 29.700 0.008 0.000 0.736 21 E HN 0.440 nan 8.360 nan 0.000 0.460 22 Q N -0.877 118.880 119.800 -0.072 0.000 2.500 22 Q HA -0.159 4.181 4.340 -0.000 0.000 0.213 22 Q C 0.631 176.422 176.000 -0.349 0.000 0.974 22 Q CA 1.557 57.239 55.803 -0.203 0.000 0.918 22 Q CB -0.419 28.160 28.738 -0.266 0.000 0.980 22 Q HN 0.581 nan 8.270 nan 0.000 0.505 23 H N -1.065 118.015 119.070 0.017 0.000 2.893 23 H HA 0.224 4.780 4.556 -0.000 0.000 0.270 23 H C 1.725 177.071 175.328 0.030 0.000 1.095 23 H CA -0.038 56.021 56.048 0.018 0.000 1.186 23 H CB 1.024 30.794 29.762 0.012 0.000 1.562 23 H HN -0.042 nan 8.280 nan 0.000 0.536 24 V N 0.902 120.885 119.914 0.115 0.000 2.237 24 V HA -0.269 3.850 4.120 -0.000 0.000 0.245 24 V C 1.756 177.895 176.094 0.075 0.000 1.046 24 V CA 2.212 64.566 62.300 0.089 0.000 1.007 24 V CB -0.177 31.682 31.823 0.061 0.000 0.638 24 V HN 0.495 nan 8.190 nan 0.000 0.445 25 D N 0.252 120.688 120.400 0.060 0.000 2.144 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 25 D C 2.172 178.512 176.300 0.066 0.000 0.984 25 D CA 1.651 55.687 54.000 0.061 0.000 0.834 25 D CB -0.312 40.516 40.800 0.047 0.000 0.955 25 D HN 0.454 nan 8.370 nan 0.000 0.465 26 A N 0.594 123.455 122.820 0.068 0.000 1.933 26 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 26 A C 2.168 179.793 177.584 0.068 0.000 1.175 26 A CA 0.820 52.899 52.037 0.070 0.000 0.628 26 A CB -0.552 18.497 19.000 0.081 0.000 0.814 26 A HN 0.213 nan 8.150 nan 0.000 0.444 27 L N -0.319 120.950 121.223 0.076 0.000 2.072 27 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 27 L C 2.213 179.097 176.870 0.023 0.000 1.079 27 L CA 1.446 56.322 54.840 0.060 0.000 0.752 27 L CB -0.359 41.754 42.059 0.090 0.000 0.906 27 L HN 0.389 nan 8.230 nan 0.000 0.436 28 L N -1.299 119.944 121.223 0.033 0.000 2.191 28 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 28 L C 2.259 179.177 176.870 0.081 0.000 1.103 28 L CA 0.925 55.783 54.840 0.030 0.000 0.769 28 L CB -0.608 41.497 42.059 0.077 0.000 0.908 28 L HN 0.199 nan 8.230 nan 0.000 0.438 29 S N -0.650 115.102 115.700 0.087 0.000 2.507 29 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 29 S C 1.469 176.120 174.600 0.086 0.000 0.988 29 S CA 0.894 59.157 58.200 0.105 0.000 0.944 29 S CB -0.089 63.160 63.200 0.082 0.000 0.762 29 S HN 0.518 nan 8.310 nan 0.000 0.526 30 Q N 0.394 120.217 119.800 0.039 0.000 2.172 30 Q HA 0.418 4.758 4.340 -0.000 0.000 0.217 30 Q C 0.173 176.145 176.000 -0.047 0.000 0.832 30 Q CA -0.401 55.411 55.803 0.014 0.000 1.010 30 Q CB 0.655 29.398 28.738 0.008 0.000 1.133 30 Q HN 0.419 nan 8.270 nan 0.000 0.489 31 A N 0.670 123.424 122.820 -0.111 0.000 2.466 31 A HA 0.289 4.609 4.320 -0.000 0.000 0.238 31 A C 0.025 177.420 177.584 -0.315 0.000 1.074 31 A CA -0.091 51.731 52.037 -0.358 0.000 0.774 31 A CB 0.557 19.063 19.000 -0.824 0.000 1.015 31 A HN 0.141 nan 8.150 nan 0.000 0.498 32 V N 2.217 121.940 119.914 -0.318 0.000 2.328 32 V HA 0.237 4.357 4.120 -0.000 0.000 0.278 32 V C -0.914 175.089 176.094 -0.151 0.000 1.021 32 V CA -0.229 62.008 62.300 -0.106 0.000 0.838 32 V CB 0.288 32.120 31.823 0.015 0.000 0.999 32 V HN 0.829 nan 8.190 nan 0.000 0.447 33 W N 5.596 126.907 121.300 0.018 0.000 2.351 33 W HA 0.759 5.419 4.660 -0.000 0.000 0.311 33 W C 0.429 176.978 176.519 0.050 0.000 1.168 33 W CA -0.587 56.755 57.345 -0.005 0.000 1.200 33 W CB 0.859 30.271 29.460 -0.080 0.000 1.221 33 W HN 0.261 nan 8.180 nan 0.000 0.519 34 R N 1.536 122.181 120.500 0.242 0.000 2.707 34 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 34 R C -0.956 175.323 176.300 -0.034 0.000 1.011 34 R CA -1.158 54.981 56.100 0.066 0.000 0.893 34 R CB 2.043 32.381 30.300 0.062 0.000 1.233 34 R HN 0.384 nan 8.270 nan 0.000 0.464 35 S N 0.903 116.471 115.700 -0.221 0.000 2.607 35 S HA 0.778 5.248 4.470 -0.000 0.000 0.303 35 S C -1.327 172.992 174.600 -0.469 0.000 1.086 35 S CA -0.518 57.593 58.200 -0.148 0.000 0.995 35 S CB 1.207 64.388 63.200 -0.031 0.000 1.084 35 S HN 0.392 nan 8.310 nan 0.000 0.507 36 Y N 0.092 120.446 120.300 0.091 0.000 2.504 36 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 36 Y C -0.290 175.651 175.900 0.067 0.000 1.023 36 Y CA -1.103 57.045 58.100 0.079 0.000 1.020 36 Y CB 1.244 39.752 38.460 0.081 0.000 1.282 36 Y HN 0.476 nan 8.280 nan 0.000 0.454 37 D N 1.216 121.730 120.400 0.189 0.000 2.312 37 D HA 0.174 4.814 4.640 -0.000 0.000 0.248 37 D C 0.017 176.396 176.300 0.131 0.000 1.086 37 D CA -0.683 53.394 54.000 0.129 0.000 0.948 37 D CB 0.869 41.719 40.800 0.082 0.000 1.162 37 D HN 0.457 nan 8.370 nan 0.000 0.446 38 R N 0.181 120.737 120.500 0.095 0.000 2.523 38 R HA 0.125 4.465 4.340 -0.000 0.000 0.281 38 R C 0.962 177.294 176.300 0.053 0.000 0.969 38 R CA 1.188 57.331 56.100 0.072 0.000 1.093 38 R CB -0.234 30.090 30.300 0.042 0.000 0.917 38 R HN 0.679 nan 8.270 nan 0.000 0.408 39 G N 2.641 111.468 108.800 0.045 0.000 2.225 39 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 39 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 39 G C 0.068 174.996 174.900 0.047 0.000 0.988 39 G CA 0.404 45.521 45.100 0.029 0.000 0.625 39 G HN 0.697 nan 8.290 nan 0.000 0.527 40 E N 1.362 121.611 120.200 0.080 0.000 2.360 40 E HA 0.433 4.783 4.350 -0.000 0.000 0.269 40 E C 0.025 176.653 176.600 0.047 0.000 1.022 40 E CA 0.038 56.504 56.400 0.109 0.000 0.887 40 E CB 0.354 30.183 29.700 0.214 0.000 0.990 40 E HN 0.160 nan 8.360 nan 0.000 0.426 41 T N 4.955 119.528 114.554 0.031 0.000 2.832 41 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 41 T C 1.025 175.637 174.700 -0.147 0.000 0.968 41 T CA -0.508 61.549 62.100 -0.073 0.000 1.107 41 T CB 0.662 69.515 68.868 -0.024 0.000 0.916 41 T HN 0.360 nan 8.240 nan 0.000 0.517 42 L N 2.777 123.752 121.223 -0.413 0.000 2.127 42 L HA 0.332 4.672 4.340 -0.000 0.000 0.203 42 L C 0.280 177.020 176.870 -0.218 0.000 1.080 42 L CA 1.235 55.812 54.840 -0.438 0.000 0.768 42 L CB -0.387 41.284 42.059 -0.647 0.000 0.924 42 L HN 0.784 nan 8.230 nan 0.000 0.444 43 F N -3.435 116.361 119.950 -0.257 0.000 2.773 43 F HA 0.649 5.176 4.527 -0.000 0.000 0.314 43 F C -1.378 174.270 175.800 -0.255 0.000 1.160 43 F CA -1.895 55.954 58.000 -0.252 0.000 0.920 43 F CB 0.680 39.395 39.000 -0.475 0.000 1.323 43 F HN -0.358 nan 8.300 nan 0.000 0.457 44 L N 1.784 123.094 121.223 0.145 0.000 2.342 44 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 44 L C -0.113 176.857 176.870 0.167 0.000 1.008 44 L CA -1.074 53.804 54.840 0.063 0.000 0.818 44 L CB 1.960 44.057 42.059 0.063 0.000 1.296 44 L HN 0.836 nan 8.230 nan 0.000 0.427 45 Q N 1.751 121.595 119.800 0.073 0.000 2.333 45 Q HA -0.076 4.264 4.340 -0.000 0.000 0.299 45 Q C 0.069 176.145 176.000 0.127 0.000 1.067 45 Q CA 0.980 56.849 55.803 0.110 0.000 0.943 45 Q CB 0.348 29.104 28.738 0.031 0.000 1.233 45 Q HN 0.688 nan 8.270 nan 0.000 0.401 46 E N 0.118 120.400 120.200 0.137 0.000 4.071 46 E HA -0.245 4.105 4.350 -0.000 0.000 0.355 46 E C -0.739 175.914 176.600 0.089 0.000 0.653 46 E CA 1.124 57.577 56.400 0.088 0.000 1.298 46 E CB -0.681 29.055 29.700 0.060 0.000 1.712 46 E HN 0.749 nan 8.360 nan 0.000 0.416 47 E N 1.098 121.400 120.200 0.170 0.000 2.391 47 E HA 0.197 4.547 4.350 -0.000 0.000 0.255 47 E C 0.033 176.627 176.600 -0.010 0.000 1.187 47 E CA -0.160 56.326 56.400 0.143 0.000 0.941 47 E CB 0.696 30.548 29.700 0.254 0.000 1.010 47 E HN -0.121 nan 8.360 nan 0.000 0.458 48 K N 0.455 120.808 120.400 -0.078 0.000 2.368 48 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 48 K C -0.513 175.783 176.600 -0.507 0.000 1.035 48 K CA 0.123 56.272 56.287 -0.230 0.000 0.973 48 K CB 0.697 33.123 32.500 -0.124 0.000 0.957 48 K HN 0.566 nan 8.250 nan 0.000 0.474 49 A N 4.839 127.196 122.820 -0.772 0.000 2.906 49 A HA 0.164 4.484 4.320 -0.000 0.000 0.289 49 A C 0.965 178.289 177.584 -0.434 0.000 1.675 49 A CA 0.021 51.415 52.037 -1.072 0.000 1.372 49 A CB -0.421 18.087 19.000 -0.820 0.000 1.091 49 A HN 0.960 nan 8.150 nan 0.000 0.579 50 Q N 0.526 120.185 119.800 -0.234 0.000 2.451 50 Q HA 0.310 4.650 4.340 -0.000 0.000 0.206 50 Q C 0.565 176.488 176.000 -0.129 0.000 0.947 50 Q CA 0.855 56.585 55.803 -0.123 0.000 0.937 50 Q CB 0.272 28.977 28.738 -0.054 0.000 1.025 50 Q HN 0.867 nan 8.270 nan 0.000 0.511 51 A N 0.068 122.785 122.820 -0.171 0.000 2.599 51 A HA 0.605 4.924 4.320 -0.000 0.000 0.290 51 A C -1.498 175.742 177.584 -0.574 0.000 1.101 51 A CA -0.768 51.069 52.037 -0.334 0.000 0.674 51 A CB 0.998 19.789 19.000 -0.348 0.000 1.277 51 A HN 0.130 nan 8.150 nan 0.000 0.419 52 I N 1.525 121.724 120.570 -0.619 0.000 2.437 52 I HA 0.396 4.566 4.170 -0.000 0.000 0.298 52 I C -0.552 175.053 176.117 -0.854 0.000 0.984 52 I CA -0.582 60.330 61.300 -0.648 0.000 1.214 52 I CB 1.346 39.038 38.000 -0.514 0.000 1.365 52 I HN 0.565 nan 8.210 nan 0.000 0.469 53 H N 4.919 123.644 119.070 -0.576 0.000 2.489 53 H HA 0.513 5.069 4.556 -0.000 0.000 0.343 53 H C -1.065 173.835 175.328 -0.714 0.000 1.086 53 H CA -0.660 54.968 56.048 -0.700 0.000 1.198 53 H CB 2.376 31.488 29.762 -1.084 0.000 1.490 53 H HN 0.189 nan 8.280 nan 0.000 0.504 54 V N 3.762 123.441 119.914 -0.392 0.000 2.409 54 V HA 0.110 4.230 4.120 -0.000 0.000 0.290 54 V C 0.247 176.237 176.094 -0.173 0.000 1.017 54 V CA -0.883 61.253 62.300 -0.273 0.000 0.841 54 V CB 1.766 33.434 31.823 -0.258 0.000 1.003 54 V HN 0.469 nan 8.190 nan 0.000 0.426 55 V N 6.106 125.983 119.914 -0.062 0.000 2.508 55 V HA 0.204 4.323 4.120 -0.000 0.000 0.281 55 V C 1.037 177.125 176.094 -0.009 0.000 1.041 55 V CA 0.108 62.410 62.300 0.004 0.000 1.016 55 V CB 1.115 32.980 31.823 0.070 0.000 0.984 55 V HN 0.694 nan 8.190 nan 0.000 0.478 56 I N 2.274 122.857 120.570 0.021 0.000 2.927 56 I HA 0.264 4.434 4.170 -0.000 0.000 0.268 56 I C 0.605 176.741 176.117 0.031 0.000 1.153 56 I CA 0.936 62.267 61.300 0.052 0.000 1.459 56 I CB -0.110 37.974 38.000 0.140 0.000 1.149 56 I HN 0.708 nan 8.210 nan 0.000 0.443 57 D N -0.901 119.517 120.400 0.030 0.000 2.736 57 D HA 0.518 5.158 4.640 -0.000 0.000 0.223 57 D C -0.192 176.114 176.300 0.009 0.000 1.231 57 D CA 0.615 54.622 54.000 0.011 0.000 0.818 57 D CB 2.030 42.861 40.800 0.051 0.000 1.587 57 D HN 0.345 nan 8.370 nan 0.000 0.463 58 G N 0.680 109.457 108.800 -0.038 0.000 2.660 58 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.247 58 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.247 58 G C -1.472 173.316 174.900 -0.185 0.000 1.328 58 G CA -0.388 44.729 45.100 0.027 0.000 0.884 58 G HN 0.395 nan 8.290 nan 0.000 0.531 59 W N -0.929 120.430 121.300 0.097 0.000 2.739 59 W HA 0.636 5.296 4.660 -0.000 0.000 0.331 59 W C -0.147 176.416 176.519 0.073 0.000 1.049 59 W CA -0.835 56.567 57.345 0.095 0.000 1.234 59 W CB 2.445 31.954 29.460 0.082 0.000 1.404 59 W HN 0.410 nan 8.180 nan 0.000 0.477 60 V N 3.603 123.675 119.914 0.263 0.000 2.604 60 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 60 V C -0.307 175.840 176.094 0.089 0.000 1.043 60 V CA -1.432 60.945 62.300 0.129 0.000 0.888 60 V CB 1.708 33.578 31.823 0.079 0.000 0.995 60 V HN 0.481 nan 8.190 nan 0.000 0.429 61 K N 4.929 125.349 120.400 0.033 0.000 2.207 61 K HA 0.831 5.151 4.320 -0.000 0.000 0.255 61 K C -1.511 175.071 176.600 -0.030 0.000 0.941 61 K CA -0.769 55.534 56.287 0.026 0.000 0.825 61 K CB 2.199 34.750 32.500 0.085 0.000 1.119 61 K HN 0.506 nan 8.250 nan 0.000 0.430 62 L N 3.902 125.087 121.223 -0.063 0.000 2.317 62 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 62 L C -0.854 176.029 176.870 0.021 0.000 1.024 62 L CA -1.075 53.682 54.840 -0.139 0.000 0.810 62 L CB 0.774 42.750 42.059 -0.138 0.000 1.240 62 L HN 0.777 nan 8.230 nan 0.000 0.427 63 F N 0.493 120.396 119.950 -0.078 0.000 2.619 63 F HA 0.747 5.274 4.527 -0.000 0.000 0.308 63 F C -0.649 175.141 175.800 -0.016 0.000 1.097 63 F CA -1.032 56.940 58.000 -0.047 0.000 0.953 63 F CB 1.522 40.489 39.000 -0.055 0.000 1.287 63 F HN 0.331 nan 8.300 nan 0.000 0.446 67 P HA 0.001 nan 4.420 nan 0.000 0.218 67 P C 1.328 178.638 177.300 0.018 0.000 1.148 67 P CA 1.624 64.737 63.100 0.021 0.000 0.822 67 P CB -0.183 31.527 31.700 0.016 0.000 0.784 68 T N -4.840 109.723 114.554 0.016 0.000 3.244 68 T HA 0.431 4.781 4.350 -0.000 0.000 0.254 68 T C 1.383 176.091 174.700 0.013 0.000 1.024 68 T CA 0.206 62.313 62.100 0.012 0.000 0.920 68 T CB -0.875 67.997 68.868 0.007 0.000 1.042 68 T HN 0.257 nan 8.240 nan 0.000 0.572 69 G N 1.013 109.825 108.800 0.020 0.000 2.184 69 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 69 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 69 G C 0.317 175.229 174.900 0.020 0.000 0.975 69 G CA 0.202 45.316 45.100 0.023 0.000 0.642 69 G HN 0.761 nan 8.290 nan 0.000 0.536 70 S N 0.120 115.829 115.700 0.014 0.000 2.624 70 S HA 0.494 4.964 4.470 -0.000 0.000 0.263 70 S C 0.192 174.804 174.600 0.021 0.000 1.287 70 S CA -0.286 57.915 58.200 0.002 0.000 0.990 70 S CB 1.261 64.458 63.200 -0.006 0.000 0.950 70 S HN 0.444 nan 8.310 nan 0.000 0.561 71 E N 0.641 120.834 120.200 -0.010 0.000 2.133 71 E HA 0.504 4.854 4.350 -0.000 0.000 0.274 71 E C -0.906 175.708 176.600 0.022 0.000 0.930 71 E CA -0.514 55.899 56.400 0.021 0.000 0.770 71 E CB 1.406 30.978 29.700 -0.214 0.000 1.104 71 E HN 0.617 nan 8.360 nan 0.000 0.403 72 A N 3.356 126.231 122.820 0.091 0.000 2.260 72 A HA 0.342 4.662 4.320 -0.000 0.000 0.314 72 A C -0.082 177.564 177.584 0.104 0.000 1.257 72 A CA -0.626 51.448 52.037 0.062 0.000 0.871 72 A CB 0.666 19.695 19.000 0.047 0.000 1.166 72 A HN 0.454 nan 8.150 nan 0.000 0.522 73 V N 4.109 124.057 119.914 0.056 0.000 2.470 73 V HA 0.049 4.169 4.120 -0.000 0.000 0.276 73 V C 1.144 177.253 176.094 0.026 0.000 1.040 73 V CA 0.266 62.603 62.300 0.062 0.000 1.008 73 V CB 1.074 32.900 31.823 0.005 0.000 0.990 73 V HN 0.762 nan 8.190 nan 0.000 0.477 74 V N 3.774 123.704 119.914 0.027 0.000 2.788 74 V HA 0.164 4.284 4.120 -0.000 0.000 0.241 74 V C 0.699 176.756 176.094 -0.062 0.000 1.083 74 V CA 1.015 63.313 62.300 -0.004 0.000 1.103 74 V CB 0.869 32.702 31.823 0.017 0.000 0.800 74 V HN 0.883 nan 8.190 nan 0.000 0.476 75 S N -1.540 114.095 115.700 -0.108 0.000 2.565 75 S HA 0.633 5.103 4.470 -0.000 0.000 0.269 75 S C -1.357 173.056 174.600 -0.312 0.000 1.153 75 S CA -0.368 57.663 58.200 -0.282 0.000 0.835 75 S CB 2.646 65.601 63.200 -0.408 0.000 1.122 75 S HN -0.010 nan 8.310 nan 0.000 0.462 76 V N 2.551 122.214 119.914 -0.419 0.000 2.638 76 V HA 0.780 4.900 4.120 -0.000 0.000 0.306 76 V C -2.059 173.841 176.094 -0.325 0.000 1.052 76 V CA -0.494 61.696 62.300 -0.184 0.000 0.885 76 V CB 1.034 32.892 31.823 0.059 0.000 0.999 76 V HN 0.776 nan 8.190 nan 0.000 0.424 77 F N 3.787 123.789 119.950 0.086 0.000 2.561 77 F HA 0.840 5.367 4.527 -0.000 0.000 0.321 77 F C 0.520 176.276 175.800 -0.073 0.000 1.065 77 F CA -0.289 57.735 58.000 0.040 0.000 0.934 77 F CB 2.495 41.514 39.000 0.032 0.000 1.215 77 F HN 0.545 nan 8.300 nan 0.000 0.471 78 T N 0.034 114.568 114.554 -0.032 0.000 2.669 78 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 78 T C -0.867 173.707 174.700 -0.211 0.000 1.019 78 T CA -0.933 60.905 62.100 -0.437 0.000 1.039 78 T CB 1.214 69.288 68.868 -1.322 0.000 1.374 78 T HN 0.701 nan 8.240 nan 0.000 0.523 79 R N 0.368 120.704 120.500 -0.273 0.000 2.560 79 R HA 0.156 4.496 4.340 -0.000 0.000 0.296 79 R C 1.032 177.291 176.300 -0.069 0.000 0.873 79 R CA 1.780 57.799 56.100 -0.135 0.000 1.140 79 R CB -0.944 29.271 30.300 -0.141 0.000 0.875 79 R HN 1.110 nan 8.270 nan 0.000 0.419 80 G N 2.945 111.727 108.800 -0.029 0.000 2.143 80 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.249 80 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.249 80 G C -0.412 174.492 174.900 0.008 0.000 0.981 80 G CA 0.427 45.522 45.100 -0.009 0.000 0.665 80 G HN 0.673 nan 8.290 nan 0.000 0.528 81 E N 0.493 120.706 120.200 0.021 0.000 2.199 81 E HA 0.572 4.922 4.350 -0.000 0.000 0.269 81 E C 0.085 176.662 176.600 -0.038 0.000 0.899 81 E CA -0.171 56.263 56.400 0.057 0.000 0.772 81 E CB 1.713 31.547 29.700 0.224 0.000 1.155 81 E HN 0.409 nan 8.360 nan 0.000 0.408 82 S N 1.988 117.622 115.700 -0.109 0.000 2.638 82 S HA 0.814 5.283 4.470 -0.000 0.000 0.298 82 S C -0.515 173.911 174.600 -0.291 0.000 1.111 82 S CA -0.796 57.261 58.200 -0.238 0.000 1.027 82 S CB 0.683 63.749 63.200 -0.223 0.000 1.064 82 S HN 0.508 nan 8.310 nan 0.000 0.525 83 F N -2.872 116.847 119.950 -0.384 0.000 2.678 83 F HA 0.787 5.314 4.527 -0.000 0.000 0.308 83 F C 0.458 176.194 175.800 -0.107 0.000 1.118 83 F CA -0.360 57.417 58.000 -0.373 0.000 0.959 83 F CB 1.009 39.545 39.000 -0.774 0.000 1.305 83 F HN 1.118 nan 8.300 nan 0.000 0.443 84 G N 1.195 110.074 108.800 0.131 0.000 2.163 84 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.213 84 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.213 84 G C 0.388 175.265 174.900 -0.039 0.000 0.991 84 G CA 0.325 45.491 45.100 0.111 0.000 0.653 84 G HN 0.795 nan 8.290 nan 0.000 0.518 85 E N 0.940 121.086 120.200 -0.089 0.000 2.023 85 E HA 0.119 4.469 4.350 -0.000 0.000 0.196 85 E C 2.906 179.468 176.600 -0.062 0.000 1.003 85 E CA 2.213 58.532 56.400 -0.136 0.000 0.809 85 E CB -0.466 29.151 29.700 -0.138 0.000 0.755 85 E HN 0.886 nan 8.360 nan 0.000 0.449 86 A N 0.668 123.474 122.820 -0.024 0.000 1.883 86 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 86 A C 2.488 180.063 177.584 -0.016 0.000 1.186 86 A CA 1.756 53.787 52.037 -0.010 0.000 0.624 86 A CB -1.042 17.959 19.000 0.003 0.000 0.822 86 A HN 0.215 nan 8.150 nan 0.000 0.444 87 V N -0.207 119.701 119.914 -0.011 0.000 2.295 87 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 87 V C 2.709 178.746 176.094 -0.095 0.000 1.049 87 V CA 2.437 64.711 62.300 -0.043 0.000 1.024 87 V CB -0.920 30.893 31.823 -0.016 0.000 0.648 87 V HN 0.621 nan 8.190 nan 0.000 0.447 88 A N -0.112 122.649 122.820 -0.098 0.000 1.883 88 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 88 A C 2.191 179.740 177.584 -0.058 0.000 1.186 88 A CA 2.339 54.307 52.037 -0.115 0.000 0.624 88 A CB -0.705 18.215 19.000 -0.133 0.000 0.822 88 A HN 0.611 nan 8.150 nan 0.000 0.444 89 L N -1.546 119.667 121.223 -0.018 0.000 2.156 89 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 89 L C 2.731 179.590 176.870 -0.019 0.000 1.095 89 L CA 1.135 55.983 54.840 0.013 0.000 0.770 89 L CB -0.322 41.766 42.059 0.048 0.000 0.914 89 L HN 0.325 nan 8.230 nan 0.000 0.439 90 R N -0.307 120.174 120.500 -0.032 0.000 2.240 90 R HA -0.035 4.305 4.340 -0.000 0.000 0.203 90 R C 0.494 176.760 176.300 -0.055 0.000 1.011 90 R CA 0.314 56.391 56.100 -0.038 0.000 1.007 90 R CB -0.180 30.100 30.300 -0.033 0.000 0.911 90 R HN 0.230 nan 8.270 nan 0.000 0.468 91 N N 1.183 119.836 118.700 -0.079 0.000 2.738 91 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 91 N C -1.154 174.291 175.510 -0.109 0.000 1.047 91 N CA 1.125 54.111 53.050 -0.106 0.000 0.707 91 N CB -0.977 37.459 38.487 -0.085 0.000 0.937 91 N HN 0.389 nan 8.380 nan 0.000 0.545 92 T N -2.325 112.161 114.554 -0.113 0.000 2.943 92 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 92 T C -2.543 172.067 174.700 -0.150 0.000 1.015 92 T CA -1.728 60.314 62.100 -0.097 0.000 1.042 92 T CB 1.946 70.779 68.868 -0.058 0.000 1.055 92 T HN 0.002 nan 8.240 nan 0.000 0.500 93 P HA 0.166 nan 4.420 nan 0.000 0.272 93 P C -0.667 176.580 177.300 -0.088 0.000 1.223 93 P CA -0.479 62.543 63.100 -0.131 0.000 0.784 93 P CB -0.021 31.651 31.700 -0.046 0.000 0.923 94 Y N 2.635 122.895 120.300 -0.066 0.000 2.717 94 Y HA 0.008 4.558 4.550 -0.000 0.000 0.330 94 Y C -0.894 175.002 175.900 -0.006 0.000 1.217 94 Y CA -0.795 57.263 58.100 -0.070 0.000 1.506 94 Y CB -0.500 37.893 38.460 -0.112 0.000 1.268 94 Y HN 0.412 nan 8.280 nan 0.000 0.561 95 P HA 0.040 nan 4.420 nan 0.000 0.255 95 P C -0.569 176.784 177.300 0.088 0.000 1.248 95 P CA 0.612 63.777 63.100 0.107 0.000 0.807 95 P CB 0.332 32.083 31.700 0.085 0.000 1.150 96 V N -5.423 114.556 119.914 0.110 0.000 3.206 96 V HA 0.714 4.834 4.120 -0.000 0.000 0.305 96 V C -0.682 175.376 176.094 -0.060 0.000 1.257 96 V CA -1.012 61.281 62.300 -0.011 0.000 1.057 96 V CB 1.633 33.448 31.823 -0.015 0.000 1.075 96 V HN -0.241 nan 8.190 nan 0.000 0.443 97 S N 0.428 115.843 115.700 -0.475 0.000 2.638 97 S HA 0.954 5.424 4.470 -0.000 0.000 0.298 97 S C -0.143 173.860 174.600 -0.996 0.000 1.111 97 S CA -0.018 57.731 58.200 -0.751 0.000 1.027 97 S CB 1.556 64.106 63.200 -1.084 0.000 1.064 97 S HN 1.667 nan 8.310 nan 0.000 0.525 98 A N 1.563 123.700 122.820 -1.138 0.000 2.414 98 A HA 0.788 5.108 4.320 -0.000 0.000 0.306 98 A C -0.881 176.370 177.584 -0.554 0.000 1.054 98 A CA -0.591 50.895 52.037 -0.919 0.000 0.724 98 A CB 1.345 19.572 19.000 -1.289 0.000 1.267 98 A HN 0.762 nan 8.150 nan 0.000 0.418 99 E N 1.375 121.435 120.200 -0.234 0.000 2.308 99 E HA 0.591 4.941 4.350 -0.000 0.000 0.275 99 E C -0.563 176.006 176.600 -0.052 0.000 0.890 99 E CA -0.782 55.568 56.400 -0.084 0.000 0.754 99 E CB 1.916 31.697 29.700 0.134 0.000 1.207 99 E HN 1.048 nan 8.360 nan 0.000 0.426 100 A N 3.470 126.255 122.820 -0.058 0.000 2.491 100 A HA 0.196 4.516 4.320 -0.000 0.000 0.261 100 A C 0.691 178.321 177.584 0.076 0.000 1.101 100 A CA -0.191 51.863 52.037 0.029 0.000 0.772 100 A CB 0.581 19.633 19.000 0.087 0.000 1.043 100 A HN 0.499 nan 8.150 nan 0.000 0.501 101 V N 2.609 122.595 119.914 0.121 0.000 2.825 101 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 101 V C 1.559 177.729 176.094 0.127 0.000 1.068 101 V CA 2.099 64.466 62.300 0.112 0.000 1.088 101 V CB -0.404 31.495 31.823 0.127 0.000 0.733 101 V HN 1.045 nan 8.190 nan 0.000 0.468 102 T N -2.663 112.009 114.554 0.196 0.000 2.883 102 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 102 T C -3.086 171.717 174.700 0.172 0.000 1.041 102 T CA -2.386 59.827 62.100 0.188 0.000 1.007 102 T CB 1.840 70.878 68.868 0.283 0.000 1.220 102 T HN -0.108 nan 8.240 nan 0.000 0.552 103 P HA 0.396 nan 4.420 nan 0.000 0.271 103 P C -0.429 176.971 177.300 0.166 0.000 1.216 103 P CA -0.387 62.800 63.100 0.146 0.000 0.771 103 P CB 0.026 31.793 31.700 0.111 0.000 0.864 104 C N 0.509 119.926 119.300 0.195 0.000 3.318 104 C HA 0.641 5.101 4.460 -0.000 0.000 0.322 104 C C -1.106 174.020 174.990 0.227 0.000 1.398 104 C CA -0.857 58.275 59.018 0.190 0.000 1.339 104 C CB 1.458 29.306 27.740 0.180 0.000 1.668 104 C HN 0.500 nan 8.230 nan 0.000 0.462 105 E N 0.705 121.015 120.200 0.183 0.000 2.199 105 E HA 0.745 5.095 4.350 -0.000 0.000 0.269 105 E C -0.768 175.930 176.600 0.163 0.000 0.899 105 E CA -0.511 56.003 56.400 0.189 0.000 0.772 105 E CB 2.300 32.097 29.700 0.161 0.000 1.155 105 E HN 0.590 nan 8.360 nan 0.000 0.408 109 I N 4.158 124.563 120.570 -0.274 0.000 2.307 109 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 109 I C -2.235 173.763 176.117 -0.199 0.000 1.021 109 I CA -2.438 58.718 61.300 -0.240 0.000 1.224 109 I CB 0.889 38.729 38.000 -0.267 0.000 1.376 109 I HN 0.150 nan 8.210 nan 0.000 0.470 110 P HA 0.112 nan 4.420 nan 0.000 0.264 110 P C 0.855 178.108 177.300 -0.077 0.000 1.193 110 P CA 0.268 63.307 63.100 -0.103 0.000 0.763 110 P CB 0.653 32.315 31.700 -0.063 0.000 0.810 111 S N 5.176 120.820 115.700 -0.093 0.000 2.365 111 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 111 S C -0.711 173.887 174.600 -0.003 0.000 1.039 111 S CA 1.931 60.099 58.200 -0.052 0.000 1.033 111 S CB -1.850 61.295 63.200 -0.091 0.000 0.887 111 S HN 0.573 nan 8.310 nan 0.000 0.447 112 P HA -0.003 nan 4.420 nan 0.000 0.218 112 P C 1.489 178.780 177.300 -0.016 0.000 1.149 112 P CA 0.614 63.699 63.100 -0.025 0.000 0.817 112 P CB -0.096 31.584 31.700 -0.032 0.000 0.785 113 V N -1.032 118.882 119.914 -0.001 0.000 2.295 113 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 113 V C 2.140 178.251 176.094 0.028 0.000 1.049 113 V CA 1.782 64.087 62.300 0.007 0.000 1.024 113 V CB -1.195 30.635 31.823 0.011 0.000 0.648 113 V HN 0.029 nan 8.190 nan 0.000 0.447 114 F N 0.323 120.217 119.950 -0.093 0.000 2.128 114 F HA -0.097 4.430 4.527 -0.000 0.000 0.295 114 F C 2.218 177.962 175.800 -0.092 0.000 1.100 114 F CA 1.510 59.451 58.000 -0.097 0.000 1.260 114 F CB -0.232 38.702 39.000 -0.110 0.000 1.009 114 F HN -0.081 nan 8.300 nan 0.000 0.476 115 V N 0.173 120.066 119.914 -0.035 0.000 2.358 115 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 115 V C 2.655 178.654 176.094 -0.160 0.000 1.047 115 V CA 1.965 64.195 62.300 -0.118 0.000 1.035 115 V CB -1.057 30.745 31.823 -0.035 0.000 0.658 115 V HN 0.571 nan 8.190 nan 0.000 0.452 116 S N -0.104 115.526 115.700 -0.116 0.000 2.383 116 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 116 S C 1.147 175.661 174.600 -0.142 0.000 1.026 116 S CA 0.569 58.706 58.200 -0.105 0.000 0.981 116 S CB -0.549 62.609 63.200 -0.069 0.000 0.818 116 S HN 0.354 nan 8.310 nan 0.000 0.472 120 R N 0.776 121.220 120.500 -0.094 0.000 2.075 120 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 120 R C -0.053 176.206 176.300 -0.068 0.000 1.126 120 R CA 1.349 57.404 56.100 -0.074 0.000 0.963 120 R CB 0.045 30.300 30.300 -0.075 0.000 0.858 120 R HN -0.043 nan 8.270 nan 0.000 0.435 121 D N -0.951 119.394 120.400 -0.091 0.000 2.389 121 D HA 0.182 4.822 4.640 -0.000 0.000 0.256 121 D C -2.168 174.083 176.300 -0.082 0.000 1.239 121 D CA -2.387 51.569 54.000 -0.074 0.000 0.925 121 D CB 1.720 42.475 40.800 -0.075 0.000 1.145 121 D HN -0.224 nan 8.370 nan 0.000 0.542 122 P HA -0.117 nan 4.420 nan 0.000 0.219 122 P C 1.066 178.344 177.300 -0.037 0.000 1.146 122 P CA 0.788 63.859 63.100 -0.048 0.000 0.808 122 P CB 0.516 32.198 31.700 -0.029 0.000 0.779 123 E N -0.575 119.610 120.200 -0.026 0.000 2.153 123 E HA -0.129 4.220 4.350 -0.000 0.000 0.194 123 E C 2.057 178.649 176.600 -0.013 0.000 0.988 123 E CA 0.922 57.318 56.400 -0.007 0.000 0.811 123 E CB -0.735 28.971 29.700 0.009 0.000 0.746 123 E HN 0.371 nan 8.360 nan 0.000 0.466 124 I N 0.490 121.026 120.570 -0.057 0.000 2.202 124 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 124 I C 2.475 178.541 176.117 -0.085 0.000 1.091 124 I CA 0.788 62.029 61.300 -0.097 0.000 1.368 124 I CB -0.444 37.404 38.000 -0.254 0.000 1.058 124 I HN 0.096 nan 8.210 nan 0.000 0.410 125 C N 1.091 120.330 119.300 -0.101 0.000 2.376 125 C HA -0.211 4.249 4.460 -0.000 0.000 0.275 125 C C 2.720 177.700 174.990 -0.017 0.000 1.200 125 C CA 0.709 59.681 59.018 -0.077 0.000 1.756 125 C CB -1.117 26.580 27.740 -0.071 0.000 2.050 125 C HN 0.441 nan 8.230 nan 0.000 0.460 126 I N 0.989 121.559 120.570 0.001 0.000 2.286 126 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 126 I C 2.755 178.905 176.117 0.056 0.000 1.115 126 I CA 1.885 63.207 61.300 0.037 0.000 1.392 126 I CB -0.473 37.545 38.000 0.030 0.000 1.065 126 I HN 0.390 nan 8.210 nan 0.000 0.418 127 S N 0.959 116.683 115.700 0.041 0.000 2.368 127 S HA -0.101 4.368 4.470 -0.000 0.000 0.224 127 S C 2.038 176.677 174.600 0.064 0.000 1.029 127 S CA 1.133 59.366 58.200 0.055 0.000 0.988 127 S CB -0.238 62.992 63.200 0.051 0.000 0.838 127 S HN 0.339 nan 8.310 nan 0.000 0.462 128 I N 0.975 121.574 120.570 0.047 0.000 2.315 128 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 128 I C 2.298 178.450 176.117 0.058 0.000 1.117 128 I CA 0.684 62.018 61.300 0.057 0.000 1.404 128 I CB -0.308 37.723 38.000 0.051 0.000 1.071 128 I HN 0.320 nan 8.210 nan 0.000 0.419 129 L N 1.177 122.433 121.223 0.055 0.000 2.083 129 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 129 L C 2.548 179.521 176.870 0.172 0.000 1.083 129 L CA 1.965 56.836 54.840 0.052 0.000 0.752 129 L CB -0.712 41.404 42.059 0.094 0.000 0.899 129 L HN 0.182 nan 8.230 nan 0.000 0.433 130 A N -1.617 121.320 122.820 0.195 0.000 1.877 130 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 130 A C 2.271 179.982 177.584 0.211 0.000 1.186 130 A CA 2.300 54.478 52.037 0.236 0.000 0.620 130 A CB -1.203 17.883 19.000 0.144 0.000 0.822 130 A HN 0.476 nan 8.150 nan 0.000 0.443 131 T N 0.232 114.870 114.554 0.139 0.000 2.746 131 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 131 T C 2.190 176.974 174.700 0.141 0.000 1.039 131 T CA 2.302 64.475 62.100 0.122 0.000 1.142 131 T CB -0.734 68.188 68.868 0.090 0.000 0.866 131 T HN 0.839 nan 8.240 nan 0.000 0.444 132 T N 0.184 114.792 114.554 0.090 0.000 2.867 132 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 132 T C 1.701 176.411 174.700 0.018 0.000 1.057 132 T CA 0.759 62.877 62.100 0.029 0.000 1.136 132 T CB -0.729 68.081 68.868 -0.097 0.000 0.874 132 T HN 0.243 nan 8.240 nan 0.000 0.466 133 F N 2.307 122.313 119.950 0.093 0.000 2.146 133 F HA 0.211 4.738 4.527 -0.000 0.000 0.298 133 F C 2.807 178.721 175.800 0.189 0.000 1.096 133 F CA 0.922 58.982 58.000 0.099 0.000 1.275 133 F CB -1.017 38.055 39.000 0.119 0.000 1.008 133 F HN 0.335 nan 8.300 nan 0.000 0.480 134 G N -1.807 107.219 108.800 0.377 0.000 2.421 134 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 134 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 134 G C 1.560 176.630 174.900 0.285 0.000 1.171 134 G CA 1.056 46.336 45.100 0.299 0.000 0.775 134 G HN 0.452 nan 8.290 nan 0.000 0.543 135 H N -0.140 119.004 119.070 0.122 0.000 2.387 135 H HA 0.066 4.621 4.556 -0.000 0.000 0.299 135 H C 2.635 178.005 175.328 0.071 0.000 1.090 135 H CA 0.668 56.765 56.048 0.080 0.000 1.332 135 H CB 0.018 29.808 29.762 0.047 0.000 1.386 135 H HN 0.277 nan 8.280 nan 0.000 0.516 136 L N -0.218 121.094 121.223 0.148 0.000 1.994 136 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 136 L C 2.618 179.512 176.870 0.039 0.000 1.071 136 L CA 1.171 56.018 54.840 0.011 0.000 0.745 136 L CB -0.564 41.451 42.059 -0.073 0.000 0.892 136 L HN 0.494 nan 8.230 nan 0.000 0.431 137 H N -1.222 117.930 119.070 0.137 0.000 2.352 137 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 137 H C 2.604 177.990 175.328 0.097 0.000 1.097 137 H CA 1.839 57.953 56.048 0.109 0.000 1.311 137 H CB -0.138 29.687 29.762 0.105 0.000 1.377 137 H HN 0.301 nan 8.280 nan 0.000 0.504 138 S N 0.292 116.140 115.700 0.246 0.000 2.368 138 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 138 S C 2.340 177.034 174.600 0.156 0.000 1.030 138 S CA 0.734 59.045 58.200 0.185 0.000 0.999 138 S CB -0.268 63.049 63.200 0.194 0.000 0.844 138 S HN 0.276 nan 8.310 nan 0.000 0.459 139 L N 0.916 122.229 121.223 0.150 0.000 2.072 139 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 139 L C 2.569 179.477 176.870 0.062 0.000 1.079 139 L CA 0.847 55.740 54.840 0.089 0.000 0.752 139 L CB -0.669 41.403 42.059 0.021 0.000 0.906 139 L HN 0.218 nan 8.230 nan 0.000 0.436 140 V N 0.455 120.404 119.914 0.058 0.000 2.332 140 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 140 V C 2.791 178.923 176.094 0.065 0.000 1.055 140 V CA 1.990 64.321 62.300 0.051 0.000 1.038 140 V CB -0.909 30.943 31.823 0.048 0.000 0.651 140 V HN 0.501 nan 8.190 nan 0.000 0.450 141 A N -1.016 121.855 122.820 0.085 0.000 1.933 141 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 141 A C 2.166 179.786 177.584 0.060 0.000 1.175 141 A CA 1.822 53.903 52.037 0.074 0.000 0.628 141 A CB -0.438 18.611 19.000 0.082 0.000 0.814 141 A HN 0.645 nan 8.150 nan 0.000 0.444 142 Q N -0.553 119.286 119.800 0.065 0.000 2.119 142 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 142 Q C 2.036 178.062 176.000 0.044 0.000 0.972 142 Q CA 1.253 57.089 55.803 0.055 0.000 0.847 142 Q CB -0.276 28.501 28.738 0.064 0.000 0.903 142 Q HN 0.664 nan 8.270 nan 0.000 0.433 143 L N 0.640 121.888 121.223 0.041 0.000 2.056 143 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 143 L C 2.071 178.958 176.870 0.028 0.000 1.078 143 L CA 1.100 55.958 54.840 0.031 0.000 0.749 143 L CB -0.239 41.835 42.059 0.025 0.000 0.901 143 L HN 0.254 nan 8.230 nan 0.000 0.433 144 E N -0.358 119.862 120.200 0.032 0.000 2.265 144 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 144 E C 1.661 178.276 176.600 0.025 0.000 0.996 144 E CA 0.804 57.221 56.400 0.029 0.000 0.832 144 E CB 0.042 29.762 29.700 0.034 0.000 0.756 144 E HN 0.614 nan 8.360 nan 0.000 0.491 145 Q N 0.108 119.924 119.800 0.027 0.000 2.247 145 Q HA 0.112 4.452 4.340 -0.000 0.000 0.211 145 Q C -0.019 175.993 176.000 0.021 0.000 0.861 145 Q CA -0.361 55.456 55.803 0.024 0.000 0.949 145 Q CB 0.535 29.289 28.738 0.027 0.000 1.115 145 Q HN 0.083 nan 8.270 nan 0.000 0.507 146 L N 2.163 123.399 121.223 0.021 0.000 2.562 146 L HA 0.024 4.364 4.340 -0.000 0.000 0.271 146 L C -0.381 176.497 176.870 0.012 0.000 1.167 146 L CA 0.631 55.482 54.840 0.019 0.000 0.917 146 L CB 0.285 42.356 42.059 0.020 0.000 1.187 146 L HN -0.287 nan 8.230 nan 0.000 0.482 147 K N 3.652 124.058 120.400 0.010 0.000 2.090 147 K HA 0.787 5.107 4.320 -0.000 0.000 0.249 147 K C 0.251 176.851 176.600 0.001 0.000 0.995 147 K CA -0.270 56.019 56.287 0.004 0.000 0.914 147 K CB 1.323 33.824 32.500 0.002 0.000 1.057 147 K HN 0.888 nan 8.250 nan 0.000 0.462 148 A N 1.210 124.028 122.820 -0.003 0.000 2.425 148 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 148 A C 0.320 177.898 177.584 -0.010 0.000 1.077 148 A CA 0.097 52.130 52.037 -0.007 0.000 0.781 148 A CB -0.050 18.944 19.000 -0.009 0.000 1.020 148 A HN 0.801 nan 8.150 nan 0.000 0.494 149 Q N -0.446 119.347 119.800 -0.012 0.000 2.648 149 Q HA 0.630 4.970 4.340 -0.000 0.000 0.300 149 Q C -0.622 175.369 176.000 -0.016 0.000 0.954 149 Q CA -0.507 55.286 55.803 -0.017 0.000 0.757 149 Q CB 0.894 29.626 28.738 -0.010 0.000 1.482 149 Q HN 0.766 nan 8.270 nan 0.000 0.437 150 T N -2.282 112.262 114.554 -0.017 0.000 2.899 150 T HA 0.417 4.767 4.350 -0.000 0.000 0.284 150 T C 1.212 175.915 174.700 0.005 0.000 1.004 150 T CA -0.011 62.086 62.100 -0.004 0.000 1.043 150 T CB 1.022 69.894 68.868 0.007 0.000 1.013 150 T HN 0.808 nan 8.240 nan 0.000 0.518 151 G N 0.604 109.398 108.800 -0.010 0.000 2.469 151 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 151 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 151 G C 1.679 176.567 174.900 -0.019 0.000 1.136 151 G CA 0.735 45.813 45.100 -0.036 0.000 0.759 151 G HN 1.098 nan 8.290 nan 0.000 0.562 152 A N 0.135 122.980 122.820 0.043 0.000 1.930 152 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 152 A C 2.316 180.040 177.584 0.234 0.000 1.175 152 A CA 1.768 53.878 52.037 0.122 0.000 0.627 152 A CB -0.336 18.798 19.000 0.223 0.000 0.815 152 A HN 0.447 nan 8.150 nan 0.000 0.443 153 Q N -0.937 118.984 119.800 0.201 0.000 2.084 153 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 153 Q C 2.394 178.463 176.000 0.115 0.000 0.978 153 Q CA 1.013 56.904 55.803 0.147 0.000 0.844 153 Q CB -0.169 28.578 28.738 0.014 0.000 0.898 153 Q HN 0.409 nan 8.270 nan 0.000 0.426 154 R N 0.157 120.699 120.500 0.070 0.000 2.094 154 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 154 R C 2.205 178.569 176.300 0.107 0.000 1.137 154 R CA 1.267 57.403 56.100 0.060 0.000 0.943 154 R CB -0.848 29.451 30.300 -0.002 0.000 0.850 154 R HN 0.184 nan 8.270 nan 0.000 0.433 155 V N 0.970 120.929 119.914 0.075 0.000 2.427 155 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 155 V C 2.532 178.765 176.094 0.231 0.000 1.051 155 V CA 1.682 64.059 62.300 0.129 0.000 1.048 155 V CB -0.837 30.979 31.823 -0.013 0.000 0.666 155 V HN 0.362 nan 8.190 nan 0.000 0.456 156 A N -0.160 122.776 122.820 0.194 0.000 1.851 156 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 156 A C 2.184 179.876 177.584 0.180 0.000 1.195 156 A CA 2.037 54.191 52.037 0.194 0.000 0.622 156 A CB -0.603 18.552 19.000 0.259 0.000 0.831 156 A HN 0.581 nan 8.150 nan 0.000 0.444 157 E N -1.457 118.848 120.200 0.174 0.000 2.070 157 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 157 E C 1.781 178.488 176.600 0.179 0.000 1.004 157 E CA 1.502 57.992 56.400 0.151 0.000 0.805 157 E CB -0.325 29.456 29.700 0.135 0.000 0.744 157 E HN 0.664 nan 8.360 nan 0.000 0.451 158 F N 1.436 121.435 119.950 0.083 0.000 2.069 158 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 158 F C 1.984 177.855 175.800 0.118 0.000 1.113 158 F CA 1.464 59.523 58.000 0.099 0.000 1.214 158 F CB -0.398 38.662 39.000 0.100 0.000 0.978 158 F HN -0.076 nan 8.300 nan 0.000 0.474 159 L N -0.207 121.059 121.223 0.071 0.000 2.042 159 L HA -0.270 4.069 4.340 -0.000 0.000 0.210 159 L C 2.567 179.411 176.870 -0.044 0.000 1.076 159 L CA 1.352 56.177 54.840 -0.026 0.000 0.749 159 L CB -0.820 41.312 42.059 0.121 0.000 0.893 159 L HN 0.259 nan 8.230 nan 0.000 0.432 160 L N -0.541 120.693 121.223 0.017 0.000 2.012 160 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 160 L C 2.840 179.698 176.870 -0.019 0.000 1.073 160 L CA 1.704 56.554 54.840 0.015 0.000 0.748 160 L CB -0.712 41.375 42.059 0.047 0.000 0.891 160 L HN 0.221 nan 8.230 nan 0.000 0.431 161 E N 0.495 120.673 120.200 -0.035 0.000 2.204 161 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 161 E C 2.013 178.551 176.600 -0.105 0.000 0.990 161 E CA 0.756 57.127 56.400 -0.048 0.000 0.821 161 E CB -0.326 29.364 29.700 -0.016 0.000 0.750 161 E HN 0.545 nan 8.360 nan 0.000 0.477 162 L N -0.619 120.491 121.223 -0.188 0.000 2.610 162 L HA 0.045 4.385 4.340 -0.000 0.000 0.232 162 L C 2.207 179.031 176.870 -0.077 0.000 1.149 162 L CA 0.301 55.038 54.840 -0.172 0.000 0.872 162 L CB -0.177 41.748 42.059 -0.224 0.000 0.992 162 L HN 0.443 nan 8.230 nan 0.000 0.447 163 C N -0.552 118.719 119.300 -0.049 0.000 2.525 163 C HA 0.147 4.607 4.460 -0.000 0.000 0.291 163 C C 1.983 176.965 174.990 -0.012 0.000 1.351 163 C CA 0.794 59.800 59.018 -0.019 0.000 1.771 163 C CB 0.021 27.758 27.740 -0.006 0.000 2.177 163 C HN 0.751 nan 8.230 nan 0.000 0.510 164 D N -0.867 119.526 120.400 -0.012 0.000 2.466 164 D HA -0.279 4.361 4.640 -0.000 0.000 0.184 164 D C 0.475 176.777 176.300 0.003 0.000 1.519 164 D CA 1.390 55.387 54.000 -0.005 0.000 1.769 164 D CB -2.422 38.375 40.800 -0.005 0.000 1.391 164 D HN 0.843 nan 8.370 nan 0.000 0.515 165 C N -1.705 117.597 119.300 0.004 0.000 2.422 165 C HA 0.727 5.187 4.460 -0.000 0.000 0.364 165 C C 1.427 176.423 174.990 0.010 0.000 1.251 165 C CA 0.667 59.690 59.018 0.007 0.000 2.441 165 C CB 1.304 29.048 27.740 0.008 0.000 2.393 165 C HN 0.603 nan 8.230 nan 0.000 0.606 166 D N -0.726 119.681 120.400 0.012 0.000 2.389 166 D HA 0.329 4.969 4.640 -0.000 0.000 0.206 166 D C 0.690 176.999 176.300 0.016 0.000 1.055 166 D CA 1.128 55.137 54.000 0.015 0.000 0.856 166 D CB 0.239 41.048 40.800 0.015 0.000 0.957 166 D HN 1.196 nan 8.370 nan 0.000 0.509 167 T N -2.101 112.462 114.554 0.014 0.000 2.883 167 T HA 0.679 5.029 4.350 -0.000 0.000 0.301 167 T C 0.715 175.423 174.700 0.013 0.000 1.158 167 T CA -0.121 61.988 62.100 0.014 0.000 1.007 167 T CB 1.847 70.722 68.868 0.013 0.000 1.186 167 T HN 0.677 nan 8.240 nan 0.000 0.499 168 G N -0.445 108.363 108.800 0.013 0.000 2.428 168 G HA2 0.533 4.493 3.960 -0.000 0.000 0.202 168 G HA3 0.533 4.493 3.960 -0.000 0.000 0.202 168 G C 0.058 174.965 174.900 0.012 0.000 1.247 168 G CA 0.228 45.335 45.100 0.012 0.000 1.020 168 G HN 2.159 nan 8.290 nan 0.000 0.529 169 A N -1.501 121.325 122.820 0.011 0.000 2.282 169 A HA 1.114 5.434 4.320 -0.000 0.000 0.324 169 A C 0.539 178.130 177.584 0.011 0.000 1.119 169 A CA 0.647 52.690 52.037 0.010 0.000 0.880 169 A CB 1.081 20.086 19.000 0.008 0.000 1.294 169 A HN 2.819 nan 8.150 nan 0.000 0.493 170 C N -0.213 119.093 119.300 0.011 0.000 3.302 170 C HA 0.776 5.236 4.460 -0.000 0.000 0.347 170 C C -0.675 174.323 174.990 0.014 0.000 1.218 170 C CA -0.586 58.440 59.018 0.012 0.000 1.234 170 C CB 0.999 28.746 27.740 0.013 0.000 1.551 170 C HN 0.823 nan 8.230 nan 0.000 0.501 171 E N 1.339 121.549 120.200 0.017 0.000 2.202 171 E HA 0.755 5.105 4.350 -0.000 0.000 0.272 171 E C -0.925 175.696 176.600 0.035 0.000 0.951 171 E CA -0.121 56.293 56.400 0.023 0.000 0.813 171 E CB 2.212 31.926 29.700 0.024 0.000 1.151 171 E HN 1.445 nan 8.360 nan 0.000 0.398 172 V N -0.627 119.317 119.914 0.051 0.000 2.733 172 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 172 V C -0.029 176.140 176.094 0.125 0.000 1.084 172 V CA -0.959 61.392 62.300 0.085 0.000 0.905 172 V CB 1.450 33.321 31.823 0.080 0.000 1.010 172 V HN 0.586 nan 8.190 nan 0.000 0.424 173 T N 5.210 119.878 114.554 0.191 0.000 2.919 173 T HA 0.663 5.013 4.350 -0.000 0.000 0.302 173 T C -0.535 174.363 174.700 0.329 0.000 1.031 173 T CA 0.124 62.364 62.100 0.233 0.000 1.127 173 T CB 0.050 69.082 68.868 0.273 0.000 0.952 173 T HN 0.669 nan 8.240 nan 0.000 0.540 174 L N 5.794 127.061 121.223 0.074 0.000 2.388 174 L HA 0.497 4.837 4.340 -0.000 0.000 0.264 174 L C -2.251 174.395 176.870 -0.374 0.000 0.998 174 L CA -2.659 52.042 54.840 -0.232 0.000 0.817 174 L CB 2.556 44.524 42.059 -0.152 0.000 1.338 174 L HN 0.492 nan 8.230 nan 0.000 0.414 175 P HA -0.036 nan 4.420 nan 0.000 0.270 175 P C -0.081 177.127 177.300 -0.152 0.000 1.223 175 P CA 0.005 62.887 63.100 -0.364 0.000 0.785 175 P CB 0.510 31.962 31.700 -0.414 0.000 0.923 176 Y N 1.673 121.882 120.300 -0.152 0.000 2.089 176 Y HA -0.191 4.358 4.550 -0.000 0.000 0.282 176 Y C 0.919 176.751 175.900 -0.112 0.000 1.139 176 Y CA 1.421 59.454 58.100 -0.111 0.000 1.123 176 Y CB -0.516 37.898 38.460 -0.076 0.000 0.980 176 Y HN 0.254 nan 8.280 nan 0.000 0.493 177 D N 2.565 122.992 120.400 0.046 0.000 2.346 177 D HA 0.042 4.682 4.640 -0.000 0.000 0.267 177 D C -0.478 175.737 176.300 -0.143 0.000 1.320 177 D CA 0.059 54.017 54.000 -0.070 0.000 0.951 177 D CB 0.206 41.034 40.800 0.046 0.000 1.079 177 D HN 0.093 nan 8.370 nan 0.000 0.509 181 I N 1.269 121.732 120.570 -0.178 0.000 2.353 181 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 181 I C 2.693 178.662 176.117 -0.247 0.000 1.119 181 I CA 1.513 62.669 61.300 -0.241 0.000 1.417 181 I CB -0.192 37.684 38.000 -0.207 0.000 1.078 181 I HN 0.310 nan 8.210 nan 0.000 0.421 182 A N 0.997 123.710 122.820 -0.178 0.000 1.908 182 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 182 A C 2.446 179.938 177.584 -0.154 0.000 1.181 182 A CA 1.993 53.928 52.037 -0.171 0.000 0.627 182 A CB -1.510 17.411 19.000 -0.131 0.000 0.818 182 A HN 0.449 nan 8.150 nan 0.000 0.445 183 G N -0.515 108.207 108.800 -0.131 0.000 2.459 183 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 183 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 183 G C 1.732 176.556 174.900 -0.126 0.000 1.183 183 G CA 1.200 46.234 45.100 -0.111 0.000 0.776 183 G HN 0.597 nan 8.290 nan 0.000 0.552 184 R N 0.060 120.468 120.500 -0.153 0.000 2.103 184 R HA 0.035 4.374 4.340 -0.000 0.000 0.242 184 R C 2.231 178.426 176.300 -0.175 0.000 1.142 184 R CA 1.188 57.190 56.100 -0.162 0.000 0.960 184 R CB -0.371 29.826 30.300 -0.170 0.000 0.858 184 R HN 0.394 nan 8.270 nan 0.000 0.439 185 L N 0.645 121.729 121.223 -0.231 0.000 2.599 185 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 185 L C 1.047 177.837 176.870 -0.133 0.000 1.141 185 L CA 0.129 54.847 54.840 -0.204 0.000 0.877 185 L CB -0.554 41.340 42.059 -0.275 0.000 1.009 185 L HN 0.551 nan 8.230 nan 0.000 0.447 189 P HA -0.139 nan 4.420 nan 0.000 0.215 189 P C 1.743 179.004 177.300 -0.065 0.000 1.153 189 P CA 2.448 65.505 63.100 -0.070 0.000 0.853 189 P CB 0.266 31.933 31.700 -0.055 0.000 0.788 190 E N 0.024 120.190 120.200 -0.057 0.000 2.023 190 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 190 E C 2.129 178.687 176.600 -0.069 0.000 1.003 190 E CA 2.195 58.566 56.400 -0.049 0.000 0.809 190 E CB -1.776 27.900 29.700 -0.040 0.000 0.755 190 E HN 0.209 nan 8.360 nan 0.000 0.449 191 S N 0.365 116.015 115.700 -0.084 0.000 2.392 191 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 191 S C 2.088 176.582 174.600 -0.177 0.000 1.041 191 S CA 1.462 59.598 58.200 -0.106 0.000 1.026 191 S CB -0.390 62.751 63.200 -0.098 0.000 0.845 191 S HN 0.453 nan 8.310 nan 0.000 0.465 192 L N 1.617 122.704 121.223 -0.227 0.000 2.027 192 L HA -0.048 4.291 4.340 -0.000 0.000 0.206 192 L C 2.280 178.848 176.870 -0.504 0.000 1.074 192 L CA 1.705 56.280 54.840 -0.442 0.000 0.745 192 L CB -0.936 40.900 42.059 -0.372 0.000 0.898 192 L HN 0.142 nan 8.230 nan 0.000 0.433 193 S N -0.457 115.154 115.700 -0.148 0.000 2.353 193 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 193 S C 2.021 176.628 174.600 0.012 0.000 1.035 193 S CA 1.532 59.768 58.200 0.060 0.000 1.025 193 S CB -0.367 62.870 63.200 0.061 0.000 0.902 193 S HN 0.394 nan 8.310 nan 0.000 0.440 194 R N 1.020 121.495 120.500 -0.042 0.000 2.113 194 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 194 R C 2.529 178.799 176.300 -0.050 0.000 1.142 194 R CA 1.566 57.645 56.100 -0.035 0.000 0.953 194 R CB -0.618 29.655 30.300 -0.043 0.000 0.860 194 R HN 0.440 nan 8.270 nan 0.000 0.438 195 A N 0.237 122.972 122.820 -0.141 0.000 1.908 195 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 195 A C 1.898 179.420 177.584 -0.103 0.000 1.181 195 A CA 1.382 53.318 52.037 -0.169 0.000 0.627 195 A CB -0.619 18.191 19.000 -0.318 0.000 0.818 195 A HN 0.227 nan 8.150 nan 0.000 0.445 196 F N 0.521 120.453 119.950 -0.031 0.000 2.102 196 F HA -0.045 4.481 4.527 -0.000 0.000 0.298 196 F C 3.167 178.936 175.800 -0.051 0.000 1.105 196 F CA 0.895 58.870 58.000 -0.041 0.000 1.239 196 F CB -1.090 37.884 39.000 -0.043 0.000 0.991 196 F HN 0.320 nan 8.300 nan 0.000 0.474 197 S N 0.559 116.350 115.700 0.151 0.000 2.359 197 S HA -0.261 4.209 4.470 -0.000 0.000 0.223 197 S C 2.165 176.778 174.600 0.022 0.000 1.039 197 S CA 1.924 60.161 58.200 0.063 0.000 1.042 197 S CB -0.816 62.409 63.200 0.041 0.000 0.915 197 S HN 0.316 nan 8.310 nan 0.000 0.439 198 R N 0.141 120.645 120.500 0.008 0.000 2.127 198 R HA 0.041 4.381 4.340 -0.000 0.000 0.238 198 R C 1.924 178.150 176.300 -0.123 0.000 1.134 198 R CA 1.228 57.312 56.100 -0.026 0.000 0.975 198 R CB -0.472 29.834 30.300 0.011 0.000 0.865 198 R HN 0.494 nan 8.270 nan 0.000 0.447 199 L N 0.516 121.669 121.223 -0.117 0.000 2.478 199 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 199 L C 1.918 178.711 176.870 -0.128 0.000 1.140 199 L CA 0.735 55.451 54.840 -0.206 0.000 0.842 199 L CB -0.177 41.832 42.059 -0.083 0.000 0.953 199 L HN 0.132 nan 8.230 nan 0.000 0.452 200 K N 0.784 121.147 120.400 -0.062 0.000 2.020 200 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 200 K C 2.057 178.620 176.600 -0.062 0.000 1.050 200 K CA 1.705 57.965 56.287 -0.045 0.000 0.929 200 K CB -0.347 32.138 32.500 -0.024 0.000 0.714 200 K HN 0.291 nan 8.250 nan 0.000 0.443 201 A N 0.629 123.404 122.820 -0.076 0.000 2.259 201 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 201 A C 1.862 179.393 177.584 -0.087 0.000 1.178 201 A CA 1.538 53.536 52.037 -0.064 0.000 0.734 201 A CB -0.402 18.574 19.000 -0.041 0.000 0.774 201 A HN 0.360 nan 8.150 nan 0.000 0.481 202 A N -2.245 120.481 122.820 -0.157 0.000 2.431 202 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 202 A C 1.399 178.946 177.584 -0.061 0.000 1.230 202 A CA 0.893 52.846 52.037 -0.141 0.000 0.928 202 A CB -0.257 18.536 19.000 -0.345 0.000 1.006 202 A HN 1.764 nan 8.150 nan 0.000 0.520 203 G N -1.005 107.764 108.800 -0.051 0.000 2.167 203 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.194 203 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.194 203 G C -0.258 174.629 174.900 -0.022 0.000 1.027 203 G CA -0.035 45.050 45.100 -0.024 0.000 0.717 203 G HN 0.877 nan 8.290 nan 0.000 0.501 204 V N 1.240 121.134 119.914 -0.032 0.000 2.407 204 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 204 V C 0.301 176.379 176.094 -0.028 0.000 1.018 204 V CA -0.241 62.048 62.300 -0.018 0.000 0.842 204 V CB 1.780 33.606 31.823 0.006 0.000 0.996 204 V HN 0.367 nan 8.190 nan 0.000 0.426 205 T N 3.905 118.436 114.554 -0.039 0.000 2.794 205 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 205 T C 0.025 174.664 174.700 -0.102 0.000 0.987 205 T CA -0.320 61.743 62.100 -0.061 0.000 0.993 205 T CB 1.506 70.346 68.868 -0.048 0.000 0.939 205 T HN 0.785 nan 8.240 nan 0.000 0.449 206 V N 1.215 121.026 119.914 -0.172 0.000 2.266 206 V HA 0.775 4.895 4.120 -0.000 0.000 0.271 206 V C 0.528 176.478 176.094 -0.241 0.000 1.032 206 V CA -1.061 61.067 62.300 -0.287 0.000 0.806 206 V CB -0.363 31.077 31.823 -0.638 0.000 1.052 206 V HN 1.050 nan 8.190 nan 0.000 0.449 207 K N 2.069 122.374 120.400 -0.158 0.000 2.332 207 K HA 0.698 5.017 4.320 -0.000 0.000 0.246 207 K C 1.649 178.167 176.600 -0.136 0.000 1.066 207 K CA 0.750 56.967 56.287 -0.117 0.000 0.898 207 K CB -0.231 32.229 32.500 -0.066 0.000 1.192 207 K HN 1.542 nan 8.250 nan 0.000 0.509 208 R N 0.011 120.459 120.500 -0.087 0.000 2.092 208 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 208 R C 1.709 177.981 176.300 -0.048 0.000 1.119 208 R CA 2.187 58.239 56.100 -0.081 0.000 0.970 208 R CB -0.987 29.319 30.300 0.010 0.000 0.864 208 R HN 0.825 nan 8.270 nan 0.000 0.440 209 N N -1.427 117.265 118.700 -0.015 0.000 2.238 209 N HA 0.322 5.062 4.740 -0.000 0.000 0.235 209 N C -0.326 175.182 175.510 -0.003 0.000 1.209 209 N CA 0.493 53.547 53.050 0.007 0.000 0.879 209 N CB 0.974 39.490 38.487 0.049 0.000 1.136 209 N HN 0.838 nan 8.380 nan 0.000 0.517 210 H N -0.472 118.578 119.070 -0.034 0.000 2.950 210 H HA 0.821 5.377 4.556 -0.000 0.000 0.307 210 H C -1.822 173.474 175.328 -0.053 0.000 1.403 210 H CA -0.703 55.338 56.048 -0.013 0.000 1.145 210 H CB 0.926 30.695 29.762 0.012 0.000 1.844 210 H HN 0.150 nan 8.280 nan 0.000 0.515 211 A N 0.502 123.307 122.820 -0.026 0.000 2.454 211 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 211 A C -1.029 176.547 177.584 -0.012 0.000 1.079 211 A CA -0.569 51.441 52.037 -0.044 0.000 0.731 211 A CB 1.310 20.293 19.000 -0.029 0.000 1.299 211 A HN 0.773 nan 8.150 nan 0.000 0.413 212 E N 0.319 120.507 120.200 -0.019 0.000 2.218 212 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 212 E C -0.876 175.723 176.600 -0.002 0.000 0.879 212 E CA -0.479 55.916 56.400 -0.007 0.000 0.762 212 E CB 1.839 31.531 29.700 -0.013 0.000 1.166 212 E HN 0.785 nan 8.360 nan 0.000 0.415 213 I N 1.747 122.322 120.570 0.008 0.000 2.307 213 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 213 I C 1.252 177.373 176.117 0.008 0.000 1.054 213 I CA 0.304 61.610 61.300 0.011 0.000 1.218 213 I CB -0.179 37.833 38.000 0.021 0.000 1.398 213 I HN 0.799 nan 8.210 nan 0.000 0.475 214 E N 3.276 123.478 120.200 0.003 0.000 2.049 214 E HA -0.166 4.183 4.350 -0.000 0.000 0.198 214 E C 0.736 177.341 176.600 0.009 0.000 1.007 214 E CA 2.049 58.451 56.400 0.004 0.000 0.809 214 E CB -0.129 29.571 29.700 0.000 0.000 0.749 214 E HN 0.981 nan 8.360 nan 0.000 0.450 215 D N -2.757 117.650 120.400 0.013 0.000 2.863 215 D HA 0.420 5.060 4.640 -0.000 0.000 0.245 215 D C 0.644 176.959 176.300 0.026 0.000 1.211 215 D CA -0.483 53.528 54.000 0.018 0.000 0.888 215 D CB 1.157 41.968 40.800 0.019 0.000 1.483 215 D HN 0.099 nan 8.370 nan 0.000 0.533 216 I N 2.485 123.071 120.570 0.026 0.000 2.142 216 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 216 I C 2.379 178.520 176.117 0.040 0.000 1.078 216 I CA 1.242 62.561 61.300 0.032 0.000 1.343 216 I CB -0.267 37.748 38.000 0.026 0.000 1.046 216 I HN 0.569 nan 8.210 nan 0.000 0.405 217 A N 0.861 123.702 122.820 0.035 0.000 1.903 217 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 217 A C 2.270 179.884 177.584 0.050 0.000 1.191 217 A CA 2.128 54.188 52.037 0.038 0.000 0.638 217 A CB -1.002 nan 19.000 nan 0.000 0.823 217 A HN 0.428 nan 8.150 nan 0.000 0.451 218 L N -0.962 120.292 121.223 0.051 0.000 1.994 218 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 218 L C 2.261 179.192 176.870 0.102 0.000 1.071 218 L CA 2.264 57.144 54.840 0.066 0.000 0.745 218 L CB -0.770 41.318 42.059 0.049 0.000 0.892 218 L HN 0.345 nan 8.230 nan 0.000 0.431 219 L N 0.038 121.313 121.223 0.087 0.000 1.989 219 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 219 L C 2.797 179.757 176.870 0.149 0.000 1.071 219 L CA 2.124 57.035 54.840 0.117 0.000 0.749 219 L CB -0.866 41.239 42.059 0.076 0.000 0.890 219 L HN 0.394 nan 8.230 nan 0.000 0.431 220 R N -0.797 119.762 120.500 0.099 0.000 2.117 220 R HA -0.237 4.103 4.340 -0.000 0.000 0.243 220 R C 1.995 178.343 176.300 0.080 0.000 1.143 220 R CA 2.026 58.175 56.100 0.082 0.000 0.968 220 R CB -0.345 29.989 30.300 0.056 0.000 0.863 220 R HN 0.530 nan 8.270 nan 0.000 0.444 221 D N -1.129 119.322 120.400 0.086 0.000 2.149 221 D HA -0.174 4.465 4.640 -0.000 0.000 0.201 221 D C 1.616 177.962 176.300 0.078 0.000 0.972 221 D CA 0.833 54.874 54.000 0.069 0.000 0.835 221 D CB -0.085 40.755 40.800 0.065 0.000 0.966 221 D HN 0.303 nan 8.370 nan 0.000 0.476 222 Y N 0.596 120.910 120.300 0.023 0.000 2.224 222 Y HA -0.121 4.429 4.550 -0.000 0.000 0.289 222 Y C 2.047 177.962 175.900 0.025 0.000 1.146 222 Y CA 1.775 59.889 58.100 0.024 0.000 1.182 222 Y CB -0.281 38.196 38.460 0.028 0.000 0.983 222 Y HN 0.017 nan 8.280 nan 0.000 0.524 223 A N 0.059 122.939 122.820 0.100 0.000 1.968 223 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 223 A C 1.431 178.989 177.584 -0.043 0.000 1.169 223 A CA 1.346 53.407 52.037 0.040 0.000 0.638 223 A CB -0.444 18.624 19.000 0.113 0.000 0.812 223 A HN 0.592 nan 8.150 nan 0.000 0.446 224 E N 0.382 120.563 120.200 -0.032 0.000 2.354 224 E HA 0.471 4.821 4.350 -0.000 0.000 0.252 224 E C 0.303 176.863 176.600 -0.066 0.000 1.330 224 E CA 0.199 56.578 56.400 -0.034 0.000 1.658 224 E CB 0.005 29.703 29.700 -0.002 0.000 1.460 224 E HN 0.605 nan 8.360 nan 0.000 0.435 225 S N 0.347 115.968 115.700 -0.131 0.000 2.841 225 S HA 0.630 5.100 4.470 -0.000 0.000 0.318 225 S C 0.225 174.745 174.600 -0.135 0.000 1.127 225 S CA -0.321 57.793 58.200 -0.142 0.000 0.883 225 S CB 0.426 63.494 63.200 -0.221 0.000 1.271 225 S HN 0.229 nan 8.310 nan 0.000 0.567 226 D N 0.000 120.331 120.400 -0.114 0.000 6.856 226 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 226 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 226 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683