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 2rdh_1_A DATA FIRST_RESID 6 DATA SEQUENCE RSQATQDLSE YYNRPYFDLR NLSGYREGNT VTFINHYQQT DVKLEGKDKD DATA SEQUENCE KIKDGNNENL DVFVVREXXX XXXDNNSIGG ITKTNRTQHI DTVQNVNLLV DATA SEQUENCE SKSTGQHTTS VTSTNYSIYK EEISLKELDF KLRKHLIDKH DLYKTEPKDS DATA SEQUENCE KIRVTMKNGD FYTFELNKKL QTHRMGDVID GRNIEKIEVN L 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.312 176.300 0.020 0.000 0.893 6 R CA 0.000 56.115 56.100 0.025 0.000 0.921 6 R CB 0.000 30.316 30.300 0.026 0.000 0.687 7 S N 2.191 117.903 115.700 0.021 0.000 2.586 7 S HA 0.086 5.623 4.470 1.777 0.000 0.274 7 S C 0.891 175.495 174.600 0.007 0.000 1.281 7 S CA -0.588 57.620 58.200 0.014 0.000 1.035 7 S CB 1.951 65.159 63.200 0.014 0.000 0.962 7 S HN 0.742 nan 8.310 nan 0.000 0.512 8 Q N 2.319 122.121 119.800 0.003 0.000 2.181 8 Q HA -0.046 5.360 4.340 1.777 0.000 0.205 8 Q C 2.140 178.132 176.000 -0.015 0.000 0.980 8 Q CA 2.238 58.039 55.803 -0.002 0.000 0.862 8 Q CB -1.025 27.713 28.738 -0.001 0.000 0.905 8 Q HN 0.980 nan 8.270 nan 0.000 0.429 9 A N -0.997 121.814 122.820 -0.016 0.000 1.908 9 A HA -0.197 5.189 4.320 1.777 0.000 0.218 9 A C 2.275 179.819 177.584 -0.066 0.000 1.181 9 A CA 2.025 54.043 52.037 -0.032 0.000 0.627 9 A CB -0.967 18.022 19.000 -0.018 0.000 0.818 9 A HN 0.475 nan 8.150 nan 0.000 0.445 10 T N -0.793 113.733 114.554 -0.047 0.000 2.770 10 T HA -0.136 5.280 4.350 1.777 0.000 0.263 10 T C 2.117 176.757 174.700 -0.099 0.000 1.039 10 T CA 1.626 63.680 62.100 -0.076 0.000 1.142 10 T CB -0.269 68.617 68.868 0.030 0.000 0.868 10 T HN 0.516 nan 8.240 nan 0.000 0.435 11 Q N 1.543 121.324 119.800 -0.032 0.000 2.112 11 Q HA -0.175 5.231 4.340 1.777 0.000 0.206 11 Q C 1.757 177.740 176.000 -0.028 0.000 0.987 11 Q CA 1.849 57.645 55.803 -0.013 0.000 0.858 11 Q CB -0.623 28.118 28.738 0.005 0.000 0.905 11 Q HN 0.412 nan 8.270 nan 0.000 0.420 12 D N -0.548 119.827 120.400 -0.042 0.000 2.144 12 D HA -0.135 5.571 4.640 1.777 0.000 0.199 12 D C 1.889 178.162 176.300 -0.046 0.000 0.984 12 D CA 0.994 54.976 54.000 -0.030 0.000 0.834 12 D CB -0.158 40.620 40.800 -0.037 0.000 0.955 12 D HN 0.313 nan 8.370 nan 0.000 0.465 13 L N 0.202 121.322 121.223 -0.172 0.000 2.093 13 L HA -0.121 5.285 4.340 1.777 0.000 0.208 13 L C 2.546 179.328 176.870 -0.146 0.000 1.085 13 L CA 0.730 55.410 54.840 -0.267 0.000 0.755 13 L CB -0.314 41.254 42.059 -0.818 0.000 0.904 13 L HN -0.027 nan 8.230 nan 0.000 0.435 14 S N -0.224 115.374 115.700 -0.171 0.000 2.356 14 S HA -0.216 5.320 4.470 1.777 0.000 0.223 14 S C 1.858 176.530 174.600 0.121 0.000 1.032 14 S CA 1.559 59.810 58.200 0.086 0.000 1.005 14 S CB -0.076 63.180 63.200 0.093 0.000 0.867 14 S HN 0.429 nan 8.310 nan 0.000 0.449 15 E N -0.867 119.380 120.200 0.078 0.000 2.077 15 E HA -0.171 5.245 4.350 1.777 0.000 0.193 15 E C 1.876 178.538 176.600 0.103 0.000 0.989 15 E CA 1.491 57.940 56.400 0.081 0.000 0.800 15 E CB -0.299 29.439 29.700 0.063 0.000 0.746 15 E HN 0.731 nan 8.360 nan 0.000 0.452 16 Y N -0.276 120.011 120.300 -0.021 0.000 2.200 16 Y HA -0.256 5.356 4.550 1.771 0.000 0.290 16 Y C 1.604 177.472 175.900 -0.055 0.000 1.137 16 Y CA 1.623 59.676 58.100 -0.080 0.000 1.163 16 Y CB -0.090 38.234 38.460 -0.227 0.000 0.988 16 Y HN 0.049 nan 8.280 nan 0.000 0.518 17 Y N -1.132 119.244 120.300 0.126 0.000 2.476 17 Y HA 0.037 5.654 4.550 1.779 0.000 0.283 17 Y C 0.990 176.768 175.900 -0.204 0.000 1.109 17 Y CA 0.496 58.505 58.100 -0.152 0.000 1.246 17 Y CB 0.005 38.453 38.460 -0.020 0.000 1.068 17 Y HN -0.016 nan 8.280 nan 0.000 0.552 18 N N 1.685 120.455 118.700 0.118 0.000 3.298 18 N HA 0.169 5.975 4.740 1.777 0.000 0.292 18 N C -1.014 174.543 175.510 0.079 0.000 1.271 18 N CA 0.117 53.219 53.050 0.086 0.000 1.184 18 N CB -0.284 38.262 38.487 0.099 0.000 1.452 18 N HN 0.156 nan 8.380 nan 0.000 0.534 19 R N 0.239 120.814 120.500 0.124 0.000 2.710 19 R HA 0.450 5.856 4.340 1.777 0.000 0.270 19 R C -2.589 173.789 176.300 0.130 0.000 1.021 19 R CA -1.468 54.696 56.100 0.108 0.000 0.889 19 R CB 1.684 32.043 30.300 0.097 0.000 1.243 19 R HN 0.231 nan 8.270 nan 0.000 0.464 20 P HA 0.071 nan 4.420 nan 0.000 0.272 20 P C -1.378 175.640 177.300 -0.470 0.000 1.223 20 P CA 0.076 62.968 63.100 -0.346 0.000 0.784 20 P CB 0.388 31.762 31.700 -0.542 0.000 0.923 21 Y N -0.448 119.493 120.300 -0.598 0.000 2.621 21 Y HA 0.778 6.399 4.550 1.784 0.000 0.334 21 Y C -0.948 174.322 175.900 -1.050 0.000 1.074 21 Y CA -1.619 55.959 58.100 -0.869 0.000 1.149 21 Y CB 0.845 38.691 38.460 -1.024 0.000 1.302 21 Y HN 0.108 nan 8.280 nan 0.000 0.501 22 F N 0.444 120.234 119.950 -0.266 0.000 2.551 22 F HA 0.430 6.023 4.527 1.777 0.000 0.316 22 F C -0.812 174.916 175.800 -0.121 0.000 1.089 22 F CA -0.999 56.885 58.000 -0.192 0.000 0.915 22 F CB 1.757 40.641 39.000 -0.194 0.000 1.186 22 F HN 0.416 nan 8.300 nan 0.000 0.456 23 D N 3.259 123.737 120.400 0.130 0.000 2.278 23 D HA 0.522 6.228 4.640 1.777 0.000 0.245 23 D C -0.695 175.633 176.300 0.047 0.000 1.052 23 D CA -0.171 53.891 54.000 0.102 0.000 0.834 23 D CB 2.183 43.081 40.800 0.164 0.000 1.194 23 D HN 0.342 nan 8.370 nan 0.000 0.481 24 L N 1.917 123.127 121.223 -0.022 0.000 2.322 24 L HA 0.528 5.934 4.340 1.777 0.000 0.281 24 L C 0.318 177.169 176.870 -0.031 0.000 1.014 24 L CA -0.762 54.048 54.840 -0.051 0.000 0.815 24 L CB 2.001 43.954 42.059 -0.176 0.000 1.247 24 L HN 0.072 nan 8.230 nan 0.000 0.421 25 R N 3.054 123.559 120.500 0.008 0.000 2.513 25 R HA 0.250 5.656 4.340 1.777 0.000 0.301 25 R C -0.374 175.949 176.300 0.038 0.000 0.968 25 R CA -0.592 55.524 56.100 0.027 0.000 0.872 25 R CB 1.085 31.409 30.300 0.039 0.000 1.177 25 R HN 0.723 nan 8.270 nan 0.000 0.444 26 N N 2.720 121.449 118.700 0.048 0.000 2.696 26 N HA -0.203 5.603 4.740 1.777 0.000 0.256 26 N C -2.037 173.516 175.510 0.071 0.000 1.031 26 N CA 0.602 53.688 53.050 0.060 0.000 0.730 26 N CB -0.571 37.945 38.487 0.049 0.000 0.894 26 N HN 0.436 nan 8.380 nan 0.000 0.544 27 L N 0.091 121.380 121.223 0.109 0.000 2.333 27 L HA 0.616 6.022 4.340 1.777 0.000 0.263 27 L C 0.200 177.200 176.870 0.216 0.000 1.014 27 L CA -0.578 54.357 54.840 0.158 0.000 0.820 27 L CB 1.903 44.096 42.059 0.223 0.000 1.352 27 L HN 0.160 nan 8.230 nan 0.000 0.421 28 S N 0.181 115.982 115.700 0.168 0.000 2.562 28 S HA 0.731 6.267 4.470 1.777 0.000 0.275 28 S C -0.021 174.594 174.600 0.024 0.000 1.281 28 S CA -0.394 57.873 58.200 0.111 0.000 1.045 28 S CB 1.108 64.337 63.200 0.049 0.000 0.962 28 S HN 0.782 nan 8.310 nan 0.000 0.503 29 G N 1.198 109.908 108.800 -0.151 0.000 2.470 29 G HA2 0.515 5.541 3.960 1.777 0.000 0.320 29 G HA3 0.515 5.541 3.960 1.777 0.000 0.320 29 G C -1.675 173.031 174.900 -0.325 0.000 1.245 29 G CA -0.494 44.158 45.100 -0.747 0.000 0.935 29 G HN 0.625 nan 8.290 nan 0.000 0.476 30 Y N 3.196 123.240 120.300 -0.427 0.000 2.369 30 Y HA 0.525 6.142 4.550 1.777 0.000 0.337 30 Y C 0.571 176.356 175.900 -0.191 0.000 0.961 30 Y CA -1.190 56.775 58.100 -0.225 0.000 1.186 30 Y CB 0.827 39.187 38.460 -0.167 0.000 1.139 30 Y HN 0.524 nan 8.280 nan 0.000 0.494 31 R N 4.736 124.865 120.500 -0.619 0.000 2.254 31 R HA 0.369 5.775 4.340 1.777 0.000 0.318 31 R C -1.273 174.648 176.300 -0.632 0.000 1.031 31 R CA -0.396 55.412 56.100 -0.486 0.000 0.905 31 R CB 0.795 30.936 30.300 -0.265 0.000 1.050 31 R HN 0.739 nan 8.270 nan 0.000 0.456 32 E N 3.391 123.361 120.200 -0.383 0.000 2.275 32 E HA 0.431 5.847 4.350 1.777 0.000 0.270 32 E C 0.004 176.535 176.600 -0.114 0.000 0.882 32 E CA 0.291 56.548 56.400 -0.237 0.000 0.758 32 E CB 1.667 31.282 29.700 -0.141 0.000 1.195 32 E HN 0.813 nan 8.360 nan 0.000 0.419 33 G N 4.479 113.229 108.800 -0.082 0.000 2.583 33 G HA2 -0.342 4.685 3.960 1.777 0.000 0.292 33 G HA3 -0.342 4.685 3.960 1.777 0.000 0.292 33 G C 0.256 175.128 174.900 -0.046 0.000 1.203 33 G CA 0.336 45.408 45.100 -0.046 0.000 0.987 33 G HN 0.604 nan 8.290 nan 0.000 0.554 34 N N 1.559 120.244 118.700 -0.026 0.000 2.321 34 N HA 0.318 6.125 4.740 1.777 0.000 0.242 34 N C -0.279 175.227 175.510 -0.007 0.000 1.141 34 N CA 0.640 53.682 53.050 -0.014 0.000 0.864 34 N CB 0.847 39.335 38.487 0.002 0.000 1.100 34 N HN 0.513 nan 8.380 nan 0.000 0.510 35 T N 0.077 114.617 114.554 -0.024 0.000 2.841 35 T HA 0.487 5.903 4.350 1.777 0.000 0.283 35 T C -0.178 174.494 174.700 -0.047 0.000 1.000 35 T CA -0.451 61.643 62.100 -0.009 0.000 0.977 35 T CB 2.595 71.466 68.868 0.005 0.000 0.979 35 T HN -0.289 nan 8.240 nan 0.000 0.446 36 V N 3.431 123.333 119.914 -0.020 0.000 2.448 36 V HA 0.648 5.834 4.120 1.777 0.000 0.295 36 V C 0.386 176.406 176.094 -0.122 0.000 1.025 36 V CA -0.926 61.307 62.300 -0.113 0.000 0.859 36 V CB 1.644 33.431 31.823 -0.059 0.000 0.988 36 V HN 1.094 nan 8.190 nan 0.000 0.431 37 T N 1.482 115.900 114.554 -0.227 0.000 2.855 37 T HA 0.819 6.235 4.350 1.777 0.000 0.281 37 T C -0.978 173.483 174.700 -0.399 0.000 1.007 37 T CA -0.452 61.567 62.100 -0.135 0.000 1.009 37 T CB 1.262 70.138 68.868 0.014 0.000 0.983 37 T HN 0.198 nan 8.240 nan 0.000 0.455 38 F N 1.833 121.808 119.950 0.042 0.000 2.551 38 F HA 0.647 6.241 4.527 1.778 0.000 0.316 38 F C -0.308 175.495 175.800 0.006 0.000 1.089 38 F CA -1.485 56.531 58.000 0.026 0.000 0.915 38 F CB 1.882 40.892 39.000 0.017 0.000 1.186 38 F HN 0.383 nan 8.300 nan 0.000 0.456 39 I N 3.080 123.742 120.570 0.154 0.000 2.433 39 I HA 0.382 5.618 4.170 1.777 0.000 0.292 39 I C -0.782 175.359 176.117 0.040 0.000 1.001 39 I CA -0.767 60.574 61.300 0.067 0.000 1.119 39 I CB 1.578 39.587 38.000 0.014 0.000 1.289 39 I HN 0.666 nan 8.210 nan 0.000 0.438 40 N N 5.875 124.578 118.700 0.004 0.000 2.537 40 N HA 0.110 5.916 4.740 1.777 0.000 0.281 40 N C -0.564 174.938 175.510 -0.014 0.000 1.097 40 N CA -0.282 52.754 53.050 -0.024 0.000 0.964 40 N CB 1.139 39.655 38.487 0.048 0.000 1.588 40 N HN 0.657 nan 8.380 nan 0.000 0.511 41 H N 3.889 122.801 119.070 -0.263 0.000 2.626 41 H HA -0.197 5.425 4.556 1.777 0.000 0.317 41 H C -0.385 174.791 175.328 -0.252 0.000 1.140 41 H CA 1.720 57.549 56.048 -0.365 0.000 1.134 41 H CB -1.236 28.448 29.762 -0.131 0.000 1.486 41 H HN 0.801 nan 8.280 nan 0.000 0.417 42 Y N -3.292 117.037 120.300 0.049 0.000 4.409 42 Y HA -0.333 5.283 4.550 1.777 0.000 0.228 42 Y C 1.042 176.953 175.900 0.017 0.000 1.108 42 Y CA 1.392 59.506 58.100 0.024 0.000 1.955 42 Y CB -1.432 37.041 38.460 0.023 0.000 1.615 42 Y HN 0.577 nan 8.280 nan 0.000 0.665 43 Q N 0.993 120.851 119.800 0.097 0.000 2.365 43 Q HA 0.457 5.863 4.340 1.777 0.000 0.269 43 Q C -0.665 175.355 176.000 0.032 0.000 1.061 43 Q CA -0.882 54.950 55.803 0.048 0.000 0.816 43 Q CB 1.918 30.654 28.738 -0.004 0.000 1.325 43 Q HN 0.360 nan 8.270 nan 0.000 0.446 44 Q N 1.712 121.527 119.800 0.026 0.000 2.257 44 Q HA 0.375 5.781 4.340 1.777 0.000 0.255 44 Q C -1.332 174.689 176.000 0.035 0.000 0.920 44 Q CA -0.215 55.613 55.803 0.041 0.000 0.927 44 Q CB 1.513 30.272 28.738 0.035 0.000 1.229 44 Q HN 0.585 nan 8.270 nan 0.000 0.433 45 T N 4.217 118.825 114.554 0.090 0.000 2.786 45 T HA 0.308 5.724 4.350 1.777 0.000 0.283 45 T C -1.317 173.493 174.700 0.183 0.000 0.992 45 T CA -0.749 61.407 62.100 0.093 0.000 0.954 45 T CB 0.746 69.657 68.868 0.071 0.000 0.934 45 T HN 0.495 nan 8.240 nan 0.000 0.440 46 D N 2.665 123.133 120.400 0.114 0.000 2.256 46 D HA 0.464 6.170 4.640 1.777 0.000 0.240 46 D C -0.567 175.806 176.300 0.121 0.000 1.062 46 D CA -0.272 53.797 54.000 0.116 0.000 0.832 46 D CB 2.233 43.072 40.800 0.064 0.000 1.135 46 D HN 0.188 nan 8.370 nan 0.000 0.484 47 V N 2.868 122.878 119.914 0.160 0.000 2.487 47 V HA 0.236 5.422 4.120 1.777 0.000 0.298 47 V C 0.219 176.373 176.094 0.100 0.000 1.028 47 V CA -0.876 61.512 62.300 0.146 0.000 0.860 47 V CB 2.106 34.073 31.823 0.239 0.000 0.991 47 V HN 0.261 nan 8.190 nan 0.000 0.427 48 K N 4.952 125.397 120.400 0.075 0.000 2.234 48 K HA 0.571 5.958 4.320 1.777 0.000 0.282 48 K C -0.948 175.688 176.600 0.059 0.000 1.039 48 K CA -0.425 55.895 56.287 0.056 0.000 0.928 48 K CB 1.316 33.845 32.500 0.048 0.000 1.039 48 K HN 0.506 nan 8.250 nan 0.000 0.470 49 L N 3.420 124.672 121.223 0.048 0.000 2.260 49 L HA 0.219 5.625 4.340 1.777 0.000 0.289 49 L C 0.696 177.593 176.870 0.045 0.000 1.057 49 L CA 0.110 54.978 54.840 0.047 0.000 0.811 49 L CB 0.584 42.664 42.059 0.034 0.000 1.184 49 L HN 0.740 nan 8.230 nan 0.000 0.429 50 E N 1.889 122.123 120.200 0.057 0.000 2.676 50 E HA 0.222 5.638 4.350 1.777 0.000 0.225 50 E C 0.605 177.260 176.600 0.091 0.000 0.944 50 E CA -0.153 56.287 56.400 0.066 0.000 1.156 50 E CB 1.670 31.412 29.700 0.070 0.000 1.117 50 E HN 0.854 nan 8.360 nan 0.000 0.523 51 G N 0.535 109.388 108.800 0.088 0.000 3.214 51 G HA2 0.092 5.118 3.960 1.777 0.000 0.188 51 G HA3 0.092 5.118 3.960 1.777 0.000 0.188 51 G C 0.390 175.336 174.900 0.078 0.000 1.126 51 G CA -0.343 44.823 45.100 0.110 0.000 0.796 51 G HN -0.215 nan 8.290 nan 0.000 0.631 52 K N 1.115 121.565 120.400 0.084 0.000 2.360 52 K HA -0.068 5.318 4.320 1.777 0.000 0.201 52 K C 1.972 178.602 176.600 0.051 0.000 1.046 52 K CA 1.492 57.817 56.287 0.062 0.000 0.945 52 K CB -0.292 32.249 32.500 0.069 0.000 0.750 52 K HN 0.617 nan 8.250 nan 0.000 0.464 53 D N 0.888 121.320 120.400 0.053 0.000 2.221 53 D HA -0.189 5.517 4.640 1.777 0.000 0.204 53 D C 1.210 177.532 176.300 0.037 0.000 0.982 53 D CA 1.012 55.040 54.000 0.047 0.000 0.857 53 D CB -0.315 40.517 40.800 0.053 0.000 0.934 53 D HN 0.182 nan 8.370 nan 0.000 0.475 54 K N -0.020 120.400 120.400 0.034 0.000 2.281 54 K HA -0.114 5.272 4.320 1.777 0.000 0.203 54 K C 0.909 177.517 176.600 0.014 0.000 1.046 54 K CA 1.352 57.651 56.287 0.020 0.000 0.938 54 K CB 0.030 32.541 32.500 0.019 0.000 0.737 54 K HN 0.229 nan 8.250 nan 0.000 0.458 55 D N 0.076 120.488 120.400 0.020 0.000 2.346 55 D HA -0.056 5.650 4.640 1.777 0.000 0.206 55 D C 1.600 177.910 176.300 0.017 0.000 1.001 55 D CA 0.726 54.736 54.000 0.017 0.000 0.871 55 D CB 0.287 41.099 40.800 0.020 0.000 0.943 55 D HN 0.179 nan 8.370 nan 0.000 0.518 56 K N 0.220 120.633 120.400 0.023 0.000 2.168 56 K HA 0.030 5.416 4.320 1.777 0.000 0.201 56 K C 0.439 177.052 176.600 0.022 0.000 1.049 56 K CA 0.240 56.542 56.287 0.026 0.000 0.974 56 K CB 0.572 33.092 32.500 0.035 0.000 0.792 56 K HN -0.123 nan 8.250 nan 0.000 0.463 57 I N 3.783 124.365 120.570 0.019 0.000 2.371 57 I HA 0.119 5.355 4.170 1.777 0.000 0.290 57 I C -0.053 176.055 176.117 -0.015 0.000 1.028 57 I CA -0.129 61.177 61.300 0.010 0.000 1.345 57 I CB 1.114 39.123 38.000 0.015 0.000 1.407 57 I HN 0.121 nan 8.210 nan 0.000 0.501 58 K N 4.352 124.739 120.400 -0.022 0.000 2.237 58 K HA 0.151 5.537 4.320 1.777 0.000 0.270 58 K C -0.336 176.218 176.600 -0.077 0.000 1.015 58 K CA -0.743 55.522 56.287 -0.036 0.000 0.949 58 K CB 0.844 33.331 32.500 -0.023 0.000 0.976 58 K HN 0.422 nan 8.250 nan 0.000 0.472 59 D N 1.127 121.478 120.400 -0.082 0.000 2.472 59 D HA 0.126 5.832 4.640 1.777 0.000 0.237 59 D C 0.984 177.191 176.300 -0.154 0.000 1.141 59 D CA 1.295 55.214 54.000 -0.134 0.000 0.875 59 D CB 0.867 41.608 40.800 -0.099 0.000 1.192 59 D HN 0.727 nan 8.370 nan 0.000 0.450 60 G N 2.409 111.028 108.800 -0.303 0.000 2.527 60 G HA2 -0.253 4.773 3.960 1.777 0.000 0.227 60 G HA3 -0.253 4.773 3.960 1.777 0.000 0.227 60 G C -0.002 174.816 174.900 -0.137 0.000 1.291 60 G CA -0.429 44.530 45.100 -0.235 0.000 0.904 60 G HN 0.617 nan 8.290 nan 0.000 0.577 61 N N 1.572 120.326 118.700 0.090 0.000 2.514 61 N HA 0.424 6.230 4.740 1.777 0.000 0.277 61 N C -0.473 175.050 175.510 0.021 0.000 1.126 61 N CA -0.057 53.052 53.050 0.098 0.000 0.978 61 N CB 0.227 38.787 38.487 0.122 0.000 1.106 61 N HN 0.551 nan 8.380 nan 0.000 0.461 62 N N 2.182 120.886 118.700 0.007 0.000 2.448 62 N HA 0.172 5.978 4.740 1.777 0.000 0.279 62 N C -1.097 174.442 175.510 0.047 0.000 1.025 62 N CA -0.408 52.653 53.050 0.019 0.000 0.898 62 N CB 1.589 40.083 38.487 0.011 0.000 1.303 62 N HN 0.576 nan 8.380 nan 0.000 0.495 63 E N 0.598 120.829 120.200 0.051 0.000 2.314 63 E HA 0.210 5.626 4.350 1.777 0.000 0.262 63 E C -0.313 176.333 176.600 0.076 0.000 1.093 63 E CA -0.584 55.852 56.400 0.061 0.000 0.908 63 E CB 0.802 30.529 29.700 0.044 0.000 1.091 63 E HN 0.434 nan 8.360 nan 0.000 0.425 64 N N 0.351 119.099 118.700 0.081 0.000 2.714 64 N HA -0.208 5.599 4.740 1.777 0.000 0.253 64 N C -1.267 174.299 175.510 0.093 0.000 1.024 64 N CA 0.033 53.130 53.050 0.078 0.000 0.726 64 N CB -1.231 37.291 38.487 0.058 0.000 0.908 64 N HN 0.296 nan 8.380 nan 0.000 0.542 65 L N -0.337 120.965 121.223 0.132 0.000 2.344 65 L HA 0.563 5.969 4.340 1.777 0.000 0.272 65 L C 0.285 177.208 176.870 0.089 0.000 1.035 65 L CA -0.845 54.080 54.840 0.142 0.000 0.807 65 L CB 1.055 43.270 42.059 0.260 0.000 1.237 65 L HN 0.061 nan 8.230 nan 0.000 0.442 66 D N 0.646 121.074 120.400 0.046 0.000 2.269 66 D HA 0.640 6.346 4.640 1.777 0.000 0.244 66 D C -0.939 175.316 176.300 -0.074 0.000 0.992 66 D CA -0.170 53.826 54.000 -0.006 0.000 0.894 66 D CB 2.668 43.484 40.800 0.028 0.000 1.248 66 D HN 0.034 nan 8.370 nan 0.000 0.468 67 V N 1.462 121.286 119.914 -0.150 0.000 2.623 67 V HA 0.336 5.522 4.120 1.777 0.000 0.304 67 V C -0.991 175.072 176.094 -0.051 0.000 1.054 67 V CA -1.011 61.173 62.300 -0.195 0.000 0.882 67 V CB 1.844 33.323 31.823 -0.574 0.000 1.002 67 V HN 0.420 nan 8.190 nan 0.000 0.424 68 F N 5.263 125.138 119.950 -0.126 0.000 2.371 68 F HA 0.713 6.312 4.527 1.787 0.000 0.363 68 F C -0.295 175.441 175.800 -0.107 0.000 1.122 68 F CA -0.417 57.516 58.000 -0.113 0.000 1.129 68 F CB 1.185 40.095 39.000 -0.149 0.000 1.173 68 F HN 0.298 nan 8.300 nan 0.000 0.489 69 V N 7.151 126.757 119.914 -0.514 0.000 2.398 69 V HA 0.488 5.674 4.120 1.777 0.000 0.286 69 V C -0.667 175.179 176.094 -0.414 0.000 1.026 69 V CA -0.780 61.337 62.300 -0.305 0.000 0.868 69 V CB 1.470 33.224 31.823 -0.114 0.000 0.982 69 V HN 0.532 nan 8.190 nan 0.000 0.443 70 V N 5.712 125.432 119.914 -0.324 0.000 2.443 70 V HA 0.433 5.619 4.120 1.777 0.000 0.293 70 V C 0.223 176.227 176.094 -0.151 0.000 1.021 70 V CA -0.909 61.175 62.300 -0.358 0.000 0.848 70 V CB 1.802 33.291 31.823 -0.556 0.000 0.998 70 V HN 0.830 nan 8.190 nan 0.000 0.424 71 R N 3.287 123.743 120.500 -0.074 0.000 2.484 71 R HA 0.190 5.596 4.340 1.777 0.000 0.293 71 R C 0.195 176.484 176.300 -0.019 0.000 1.023 71 R CA -0.166 55.917 56.100 -0.029 0.000 1.037 71 R CB 0.645 30.949 30.300 0.006 0.000 0.951 71 R HN 0.611 nan 8.270 nan 0.000 0.418 80 N N 1.476 120.120 118.700 -0.094 0.000 2.426 80 N HA 0.379 6.185 4.740 1.777 0.000 0.275 80 N C -0.869 174.613 175.510 -0.046 0.000 1.019 80 N CA -0.356 52.625 53.050 -0.115 0.000 0.941 80 N CB 0.884 39.250 38.487 -0.202 0.000 1.123 80 N HN 0.242 nan 8.380 nan 0.000 0.486 81 N N 0.426 119.109 118.700 -0.027 0.000 2.400 81 N HA 0.345 6.151 4.740 1.777 0.000 0.288 81 N C -0.782 174.731 175.510 0.006 0.000 1.024 81 N CA -0.150 52.902 53.050 0.003 0.000 0.894 81 N CB 2.050 40.544 38.487 0.011 0.000 1.173 81 N HN 0.372 nan 8.380 nan 0.000 0.487 82 S N 1.621 117.334 115.700 0.021 0.000 2.638 82 S HA 0.673 6.209 4.470 1.777 0.000 0.274 82 S C -1.503 173.124 174.600 0.046 0.000 1.157 82 S CA -0.628 57.583 58.200 0.019 0.000 0.826 82 S CB 1.082 64.273 63.200 -0.015 0.000 1.139 82 S HN 0.369 nan 8.310 nan 0.000 0.474 83 I N 2.618 123.221 120.570 0.055 0.000 2.466 83 I HA 0.612 5.848 4.170 1.777 0.000 0.289 83 I C 0.908 177.066 176.117 0.068 0.000 1.026 83 I CA -0.056 61.282 61.300 0.064 0.000 1.078 83 I CB 1.305 39.344 38.000 0.065 0.000 1.249 83 I HN 1.057 nan 8.210 nan 0.000 0.429 84 G N 4.121 112.963 108.800 0.070 0.000 2.564 84 G HA2 -0.006 5.020 3.960 1.777 0.000 0.273 84 G HA3 -0.006 5.020 3.960 1.777 0.000 0.273 84 G C 0.814 175.759 174.900 0.075 0.000 1.242 84 G CA 0.220 45.361 45.100 0.069 0.000 0.951 84 G HN 1.780 nan 8.290 nan 0.000 0.564 85 G N -1.581 107.262 108.800 0.072 0.000 2.162 85 G HA2 -0.172 4.854 3.960 1.777 0.000 0.260 85 G HA3 -0.172 4.854 3.960 1.777 0.000 0.260 85 G C 0.452 175.392 174.900 0.066 0.000 0.976 85 G CA 1.004 46.162 45.100 0.096 0.000 0.655 85 G HN 1.521 nan 8.290 nan 0.000 0.533 86 I N 1.929 122.536 120.570 0.061 0.000 2.365 86 I HA 0.560 5.796 4.170 1.777 0.000 0.291 86 I C 0.877 177.029 176.117 0.057 0.000 1.004 86 I CA 0.258 61.597 61.300 0.066 0.000 1.311 86 I CB 1.513 39.594 38.000 0.135 0.000 1.401 86 I HN 0.303 nan 8.210 nan 0.000 0.491 87 T N 1.846 116.431 114.554 0.052 0.000 2.841 87 T HA 0.459 5.875 4.350 1.777 0.000 0.296 87 T C -0.579 174.156 174.700 0.059 0.000 1.166 87 T CA -1.295 60.833 62.100 0.046 0.000 1.007 87 T CB 1.429 70.315 68.868 0.029 0.000 1.253 87 T HN 0.360 nan 8.240 nan 0.000 0.511 88 K N 1.121 121.553 120.400 0.054 0.000 2.401 88 K HA 0.366 5.753 4.320 1.777 0.000 0.278 88 K C 0.546 177.181 176.600 0.058 0.000 1.018 88 K CA -0.325 55.997 56.287 0.058 0.000 0.981 88 K CB 0.632 33.163 32.500 0.052 0.000 0.933 88 K HN 0.629 nan 8.250 nan 0.000 0.477 89 T N 2.264 116.856 114.554 0.063 0.000 2.860 89 T HA 0.028 5.444 4.350 1.777 0.000 0.299 89 T C 0.177 174.921 174.700 0.072 0.000 1.045 89 T CA -0.706 61.433 62.100 0.065 0.000 1.071 89 T CB 0.270 69.177 68.868 0.064 0.000 0.985 89 T HN 0.415 nan 8.240 nan 0.000 0.537 90 N N 2.261 121.013 118.700 0.087 0.000 2.357 90 N HA 0.011 5.817 4.740 1.777 0.000 0.257 90 N C 1.326 176.893 175.510 0.096 0.000 1.250 90 N CA 0.132 53.255 53.050 0.121 0.000 0.862 90 N CB 0.586 39.178 38.487 0.175 0.000 1.066 90 N HN 0.638 nan 8.380 nan 0.000 0.468 91 R N 0.484 121.038 120.500 0.089 0.000 2.128 91 R HA 0.102 5.508 4.340 1.777 0.000 0.211 91 R C -0.089 176.221 176.300 0.016 0.000 1.067 91 R CA 0.461 56.590 56.100 0.049 0.000 1.010 91 R CB -0.150 30.176 30.300 0.044 0.000 0.922 91 R HN 0.235 nan 8.270 nan 0.000 0.457 92 T N 2.157 116.711 114.554 -0.001 0.000 2.806 92 T HA 0.088 5.504 4.350 1.777 0.000 0.290 92 T C -0.784 173.797 174.700 -0.200 0.000 0.966 92 T CA -0.370 61.632 62.100 -0.163 0.000 1.060 92 T CB 1.794 70.463 68.868 -0.332 0.000 0.927 92 T HN 0.158 nan 8.240 nan 0.000 0.485 93 Q N 3.611 123.317 119.800 -0.157 0.000 2.337 93 Q HA 0.118 5.524 4.340 1.777 0.000 0.255 93 Q C -0.496 175.434 176.000 -0.117 0.000 0.997 93 Q CA -0.442 55.333 55.803 -0.047 0.000 0.925 93 Q CB 0.296 29.029 28.738 -0.008 0.000 1.212 93 Q HN 0.700 nan 8.270 nan 0.000 0.436 94 H N 5.142 124.236 119.070 0.041 0.000 2.473 94 H HA 0.140 5.763 4.556 1.779 0.000 0.327 94 H C 1.145 176.503 175.328 0.049 0.000 1.105 94 H CA -0.287 55.786 56.048 0.043 0.000 1.280 94 H CB 1.500 31.292 29.762 0.050 0.000 1.450 94 H HN 0.673 nan 8.280 nan 0.000 0.492 95 I N -0.298 120.357 120.570 0.142 0.000 2.260 95 I HA -0.050 5.186 4.170 1.777 0.000 0.237 95 I C 0.277 176.466 176.117 0.121 0.000 1.075 95 I CA 0.181 61.544 61.300 0.104 0.000 1.376 95 I CB -0.330 37.706 38.000 0.061 0.000 1.107 95 I HN 0.360 nan 8.210 nan 0.000 0.420 96 D N 2.353 122.818 120.400 0.107 0.000 2.384 96 D HA 0.134 5.840 4.640 1.777 0.000 0.244 96 D C 0.542 176.894 176.300 0.087 0.000 1.251 96 D CA -0.135 53.918 54.000 0.088 0.000 0.961 96 D CB -0.100 40.732 40.800 0.053 0.000 1.116 96 D HN 0.435 nan 8.370 nan 0.000 0.484 97 T N -2.742 111.815 114.554 0.006 0.000 2.855 97 T HA 0.073 5.489 4.350 1.777 0.000 0.314 97 T C 1.271 175.870 174.700 -0.169 0.000 1.077 97 T CA -0.682 61.327 62.100 -0.150 0.000 1.095 97 T CB 0.565 69.224 68.868 -0.350 0.000 0.987 97 T HN 0.182 nan 8.240 nan 0.000 0.546 98 V N 1.087 120.820 119.914 -0.301 0.000 2.358 98 V HA 0.027 5.213 4.120 1.777 0.000 0.246 98 V C 1.134 177.114 176.094 -0.190 0.000 1.047 98 V CA 1.900 63.998 62.300 -0.338 0.000 1.035 98 V CB -0.865 30.695 31.823 -0.437 0.000 0.658 98 V HN 1.034 nan 8.190 nan 0.000 0.452 99 Q N -0.397 119.278 119.800 -0.209 0.000 2.320 99 Q HA 0.347 5.753 4.340 1.777 0.000 0.272 99 Q C -1.333 174.570 176.000 -0.161 0.000 1.023 99 Q CA -0.386 55.335 55.803 -0.136 0.000 0.855 99 Q CB 1.574 30.256 28.738 -0.093 0.000 1.367 99 Q HN 0.323 nan 8.270 nan 0.000 0.406 100 N N 1.775 120.411 118.700 -0.107 0.000 2.456 100 N HA 0.563 6.369 4.740 1.777 0.000 0.288 100 N C -1.287 174.199 175.510 -0.040 0.000 1.059 100 N CA -0.195 52.800 53.050 -0.093 0.000 0.946 100 N CB 1.869 40.313 38.487 -0.072 0.000 1.150 100 N HN 0.341 nan 8.380 nan 0.000 0.479 101 V N 1.854 121.766 119.914 -0.004 0.000 2.638 101 V HA 0.268 5.454 4.120 1.777 0.000 0.306 101 V C 0.254 176.370 176.094 0.037 0.000 1.052 101 V CA -1.120 61.196 62.300 0.026 0.000 0.885 101 V CB 2.024 33.884 31.823 0.062 0.000 0.999 101 V HN 0.644 nan 8.190 nan 0.000 0.424 102 N N 3.329 122.034 118.700 0.009 0.000 2.452 102 N HA 0.278 6.084 4.740 1.777 0.000 0.266 102 N C -0.893 174.613 175.510 -0.008 0.000 1.175 102 N CA -0.526 52.527 53.050 0.004 0.000 0.945 102 N CB 0.872 39.355 38.487 -0.007 0.000 1.063 102 N HN 0.571 nan 8.380 nan 0.000 0.472 103 L N 5.673 126.896 121.223 -0.000 0.000 2.272 103 L HA 0.450 5.857 4.340 1.777 0.000 0.289 103 L C -1.267 175.586 176.870 -0.028 0.000 1.032 103 L CA -0.367 54.450 54.840 -0.038 0.000 0.810 103 L CB 1.116 43.147 42.059 -0.048 0.000 1.205 103 L HN 0.495 nan 8.230 nan 0.000 0.422 104 L N 6.446 127.635 121.223 -0.056 0.000 2.319 104 L HA 0.566 5.972 4.340 1.777 0.000 0.281 104 L C -1.199 175.616 176.870 -0.091 0.000 1.005 104 L CA -0.691 54.115 54.840 -0.056 0.000 0.828 104 L CB 1.918 43.941 42.059 -0.060 0.000 1.227 104 L HN 0.425 nan 8.230 nan 0.000 0.415 105 V N 3.016 122.864 119.914 -0.111 0.000 2.378 105 V HA 0.375 5.561 4.120 1.777 0.000 0.288 105 V C -0.063 175.928 176.094 -0.173 0.000 1.016 105 V CA -0.403 61.769 62.300 -0.213 0.000 0.840 105 V CB 1.828 33.369 31.823 -0.471 0.000 0.994 105 V HN 0.760 nan 8.190 nan 0.000 0.431 106 S N 4.340 119.953 115.700 -0.144 0.000 2.498 106 S HA 0.510 6.046 4.470 1.777 0.000 0.324 106 S C -0.380 174.163 174.600 -0.096 0.000 1.071 106 S CA -0.666 57.476 58.200 -0.095 0.000 1.113 106 S CB 1.093 64.248 63.200 -0.075 0.000 0.976 106 S HN 0.723 nan 8.310 nan 0.000 0.462 107 K N 2.404 122.760 120.400 -0.073 0.000 2.265 107 K HA 0.402 5.788 4.320 1.777 0.000 0.267 107 K C -0.017 176.563 176.600 -0.033 0.000 0.994 107 K CA -0.324 55.931 56.287 -0.055 0.000 0.860 107 K CB 1.195 33.678 32.500 -0.029 0.000 1.099 107 K HN 0.422 nan 8.250 nan 0.000 0.448 108 S N 2.767 118.445 115.700 -0.036 0.000 2.533 108 S HA 0.060 5.596 4.470 1.777 0.000 0.282 108 S C 0.513 175.100 174.600 -0.021 0.000 1.304 108 S CA 0.162 58.344 58.200 -0.029 0.000 1.063 108 S CB 0.130 63.309 63.200 -0.035 0.000 0.881 108 S HN 0.756 nan 8.310 nan 0.000 0.493 109 T N 1.489 116.033 114.554 -0.015 0.000 3.132 109 T HA 0.597 6.013 4.350 1.777 0.000 0.274 109 T C 0.633 175.325 174.700 -0.013 0.000 1.011 109 T CA 0.084 62.178 62.100 -0.009 0.000 0.899 109 T CB 0.045 68.913 68.868 -0.000 0.000 1.089 109 T HN 1.114 nan 8.240 nan 0.000 0.543 110 G N 0.542 109.326 108.800 -0.026 0.000 2.320 110 G HA2 0.252 5.278 3.960 1.777 0.000 0.297 110 G HA3 0.252 5.278 3.960 1.777 0.000 0.297 110 G C -0.070 174.780 174.900 -0.084 0.000 1.344 110 G CA -0.060 45.016 45.100 -0.040 0.000 0.851 110 G HN 0.048 nan 8.290 nan 0.000 0.567 111 Q N -1.269 118.440 119.800 -0.151 0.000 2.077 111 Q HA -0.172 5.234 4.340 1.777 0.000 0.206 111 Q C 1.266 176.990 176.000 -0.461 0.000 0.989 111 Q CA 2.263 57.859 55.803 -0.345 0.000 0.853 111 Q CB -0.081 28.370 28.738 -0.479 0.000 0.907 111 Q HN 0.620 nan 8.270 nan 0.000 0.418 112 H N -1.245 117.820 119.070 -0.009 0.000 2.784 112 H HA 0.224 5.846 4.556 1.777 0.000 0.273 112 H C -0.258 175.064 175.328 -0.011 0.000 1.112 112 H CA 0.755 56.797 56.048 -0.010 0.000 1.162 112 H CB 0.705 30.462 29.762 -0.009 0.000 1.586 112 H HN 0.251 nan 8.280 nan 0.000 0.548 113 T N -0.744 113.848 114.554 0.064 0.000 2.893 113 T HA 0.631 6.047 4.350 1.777 0.000 0.291 113 T C -0.040 174.668 174.700 0.013 0.000 1.028 113 T CA -0.771 61.354 62.100 0.041 0.000 0.995 113 T CB 2.985 71.874 68.868 0.035 0.000 1.051 113 T HN -0.065 nan 8.240 nan 0.000 0.470 114 T N 1.541 116.100 114.554 0.009 0.000 2.952 114 T HA 0.585 6.001 4.350 1.777 0.000 0.305 114 T C -0.709 173.990 174.700 -0.000 0.000 1.064 114 T CA -0.764 61.335 62.100 -0.003 0.000 1.008 114 T CB 1.737 70.599 68.868 -0.010 0.000 1.078 114 T HN 0.830 nan 8.240 nan 0.000 0.459 115 S N 2.427 118.127 115.700 -0.001 0.000 2.438 115 S HA 0.632 6.168 4.470 1.777 0.000 0.293 115 S C -0.456 174.145 174.600 0.002 0.000 1.141 115 S CA -0.503 57.703 58.200 0.009 0.000 1.080 115 S CB 0.146 63.359 63.200 0.022 0.000 0.978 115 S HN 0.486 nan 8.310 nan 0.000 0.479 116 V N 5.174 125.091 119.914 0.005 0.000 2.459 116 V HA 0.542 5.728 4.120 1.777 0.000 0.295 116 V C -0.011 176.095 176.094 0.020 0.000 1.029 116 V CA -0.608 61.689 62.300 -0.005 0.000 0.874 116 V CB 1.924 33.740 31.823 -0.012 0.000 0.985 116 V HN 0.945 nan 8.190 nan 0.000 0.438 117 T N 3.050 117.618 114.554 0.024 0.000 2.812 117 T HA 0.438 5.854 4.350 1.777 0.000 0.282 117 T C -0.372 174.357 174.700 0.049 0.000 0.990 117 T CA -0.412 61.731 62.100 0.072 0.000 0.960 117 T CB 1.449 70.429 68.868 0.187 0.000 0.948 117 T HN 0.624 nan 8.240 nan 0.000 0.438 118 S N 3.020 118.747 115.700 0.046 0.000 2.707 118 S HA 0.719 6.255 4.470 1.777 0.000 0.312 118 S C -0.160 174.464 174.600 0.040 0.000 1.116 118 S CA -0.551 57.666 58.200 0.028 0.000 1.078 118 S CB 0.271 63.478 63.200 0.012 0.000 0.997 118 S HN 0.906 nan 8.310 nan 0.000 0.477 119 T N 1.762 116.343 114.554 0.045 0.000 2.838 119 T HA 0.568 5.984 4.350 1.777 0.000 0.292 119 T C -0.682 174.040 174.700 0.037 0.000 1.113 119 T CA -0.977 61.154 62.100 0.051 0.000 1.008 119 T CB 1.179 70.098 68.868 0.085 0.000 1.259 119 T HN 0.467 nan 8.240 nan 0.000 0.520 120 N N -0.043 118.674 118.700 0.029 0.000 2.455 120 N HA 0.410 6.216 4.740 1.777 0.000 0.280 120 N C -1.857 173.668 175.510 0.025 0.000 1.055 120 N CA -0.531 52.529 53.050 0.017 0.000 0.961 120 N CB 0.591 39.072 38.487 -0.011 0.000 1.121 120 N HN 0.689 nan 8.380 nan 0.000 0.476 121 Y N 2.263 122.506 120.300 -0.097 0.000 2.335 121 Y HA 0.459 6.088 4.550 1.798 0.000 0.338 121 Y C -0.674 175.142 175.900 -0.141 0.000 0.977 121 Y CA -0.624 57.403 58.100 -0.122 0.000 1.114 121 Y CB 1.111 39.494 38.460 -0.129 0.000 1.182 121 Y HN 0.436 nan 8.280 nan 0.000 0.463 122 S N 6.759 122.003 115.700 -0.761 0.000 2.457 122 S HA 0.525 6.061 4.470 1.777 0.000 0.289 122 S C -0.711 173.406 174.600 -0.805 0.000 1.163 122 S CA -0.616 57.183 58.200 -0.668 0.000 1.078 122 S CB 0.355 63.180 63.200 -0.625 0.000 0.987 122 S HN 0.425 nan 8.310 nan 0.000 0.482 123 I N 3.525 123.734 120.570 -0.603 0.000 2.359 123 I HA 0.254 5.491 4.170 1.777 0.000 0.294 123 I C -0.304 175.457 176.117 -0.593 0.000 0.987 123 I CA -0.307 60.743 61.300 -0.418 0.000 1.225 123 I CB 0.848 38.747 38.000 -0.168 0.000 1.366 123 I HN 0.764 nan 8.210 nan 0.000 0.466 124 Y N 3.876 124.106 120.300 -0.116 0.000 2.481 124 Y HA 0.290 5.905 4.550 1.775 0.000 0.247 124 Y C 0.617 176.438 175.900 -0.131 0.000 1.151 124 Y CA -0.214 57.813 58.100 -0.122 0.000 1.238 124 Y CB 0.696 39.112 38.460 -0.075 0.000 1.179 124 Y HN 0.356 nan 8.280 nan 0.000 0.524 125 K N 0.664 121.057 120.400 -0.011 0.000 2.345 125 K HA 0.204 5.590 4.320 1.777 0.000 0.255 125 K C 0.117 176.683 176.600 -0.056 0.000 0.934 125 K CA -0.347 55.932 56.287 -0.013 0.000 0.801 125 K CB 1.794 34.307 32.500 0.020 0.000 1.137 125 K HN 0.137 nan 8.250 nan 0.000 0.424 126 E N 1.322 121.501 120.200 -0.036 0.000 2.077 126 E HA -0.192 5.225 4.350 1.777 0.000 0.193 126 E C -0.015 176.588 176.600 0.005 0.000 0.989 126 E CA 1.185 57.582 56.400 -0.006 0.000 0.800 126 E CB 0.271 30.013 29.700 0.070 0.000 0.746 126 E HN 0.425 nan 8.360 nan 0.000 0.452 127 E N 0.614 120.822 120.200 0.013 0.000 2.191 127 E HA 0.446 5.862 4.350 1.777 0.000 0.263 127 E C -1.521 175.075 176.600 -0.006 0.000 0.881 127 E CA -0.372 56.032 56.400 0.007 0.000 0.757 127 E CB 1.224 30.937 29.700 0.021 0.000 1.147 127 E HN 0.015 nan 8.360 nan 0.000 0.414 128 I N 3.463 124.017 120.570 -0.027 0.000 2.545 128 I HA 0.322 5.558 4.170 1.777 0.000 0.292 128 I C -0.469 175.602 176.117 -0.075 0.000 1.040 128 I CA -0.555 60.714 61.300 -0.052 0.000 1.068 128 I CB 1.787 39.753 38.000 -0.056 0.000 1.251 128 I HN 0.651 nan 8.210 nan 0.000 0.424 129 S N 6.554 122.199 115.700 -0.093 0.000 2.580 129 S HA 0.293 5.829 4.470 1.777 0.000 0.274 129 S C 1.200 175.718 174.600 -0.137 0.000 1.329 129 S CA -0.731 57.412 58.200 -0.096 0.000 1.036 129 S CB 1.360 64.519 63.200 -0.069 0.000 0.919 129 S HN 0.719 nan 8.310 nan 0.000 0.515 130 L N 1.225 122.374 121.223 -0.122 0.000 2.081 130 L HA -0.179 5.227 4.340 1.777 0.000 0.212 130 L C 2.795 179.533 176.870 -0.220 0.000 1.080 130 L CA 1.852 56.622 54.840 -0.117 0.000 0.754 130 L CB -0.694 41.325 42.059 -0.066 0.000 0.893 130 L HN 0.883 nan 8.230 nan 0.000 0.433 131 K N 0.625 120.927 120.400 -0.163 0.000 2.020 131 K HA -0.288 5.098 4.320 1.777 0.000 0.212 131 K C 2.077 178.510 176.600 -0.277 0.000 1.050 131 K CA 2.173 58.391 56.287 -0.114 0.000 0.929 131 K CB -0.069 32.444 32.500 0.023 0.000 0.714 131 K HN 0.311 nan 8.250 nan 0.000 0.443 132 E N 0.416 120.270 120.200 -0.576 0.000 2.047 132 E HA -0.170 5.246 4.350 1.777 0.000 0.191 132 E C 2.218 178.480 176.600 -0.564 0.000 0.987 132 E CA 0.872 56.547 56.400 -1.210 0.000 0.799 132 E CB -0.038 29.012 29.700 -1.083 0.000 0.752 132 E HN 0.325 nan 8.360 nan 0.000 0.449 133 L N 0.760 121.814 121.223 -0.280 0.000 2.017 133 L HA -0.207 5.200 4.340 1.777 0.000 0.208 133 L C 2.377 179.217 176.870 -0.049 0.000 1.073 133 L CA 1.805 56.594 54.840 -0.086 0.000 0.745 133 L CB -0.393 41.698 42.059 0.053 0.000 0.894 133 L HN 0.295 nan 8.230 nan 0.000 0.432 134 D N -0.411 119.861 120.400 -0.213 0.000 2.106 134 D HA -0.306 5.400 4.640 1.777 0.000 0.191 134 D C 2.039 178.323 176.300 -0.027 0.000 0.997 134 D CA 1.592 55.375 54.000 -0.361 0.000 0.834 134 D CB -0.154 40.210 40.800 -0.727 0.000 0.956 134 D HN 0.206 nan 8.370 nan 0.000 0.448 135 F N 0.784 120.722 119.950 -0.019 0.000 2.102 135 F HA -0.030 5.558 4.527 1.767 0.000 0.298 135 F C 2.213 178.111 175.800 0.162 0.000 1.105 135 F CA 1.370 59.507 58.000 0.227 0.000 1.239 135 F CB 0.024 39.237 39.000 0.356 0.000 0.991 135 F HN -0.114 nan 8.300 nan 0.000 0.474 136 K N -0.091 120.429 120.400 0.199 0.000 2.103 136 K HA -0.081 5.305 4.320 1.777 0.000 0.204 136 K C 2.049 178.740 176.600 0.151 0.000 1.052 136 K CA 1.245 57.656 56.287 0.207 0.000 0.945 136 K CB -0.234 32.370 32.500 0.175 0.000 0.722 136 K HN 0.327 nan 8.250 nan 0.000 0.443 137 L N 0.546 121.792 121.223 0.038 0.000 2.056 137 L HA -0.136 5.270 4.340 1.777 0.000 0.207 137 L C 2.448 179.315 176.870 -0.005 0.000 1.078 137 L CA 1.171 55.998 54.840 -0.022 0.000 0.749 137 L CB -0.315 41.684 42.059 -0.101 0.000 0.901 137 L HN 0.123 nan 8.230 nan 0.000 0.433 138 R N 0.042 120.477 120.500 -0.107 0.000 2.096 138 R HA -0.189 5.217 4.340 1.777 0.000 0.235 138 R C 2.277 178.496 176.300 -0.135 0.000 1.127 138 R CA 1.108 57.072 56.100 -0.227 0.000 0.968 138 R CB -0.279 29.680 30.300 -0.568 0.000 0.861 138 R HN 0.088 nan 8.270 nan 0.000 0.440 139 K N 0.622 120.979 120.400 -0.072 0.000 2.057 139 K HA -0.206 5.180 4.320 1.777 0.000 0.207 139 K C 1.865 178.510 176.600 0.074 0.000 1.049 139 K CA 1.786 58.077 56.287 0.007 0.000 0.931 139 K CB -0.485 32.068 32.500 0.088 0.000 0.714 139 K HN 0.230 nan 8.250 nan 0.000 0.440 140 H N -0.083 119.015 119.070 0.047 0.000 2.321 140 H HA -0.010 5.609 4.556 1.771 0.000 0.300 140 H C 1.686 177.049 175.328 0.059 0.000 1.087 140 H CA 2.302 58.397 56.048 0.078 0.000 1.319 140 H CB -0.138 29.700 29.762 0.128 0.000 1.379 140 H HN 0.179 nan 8.280 nan 0.000 0.501 141 L N -0.378 120.852 121.223 0.012 0.000 2.141 141 L HA -0.112 5.294 4.340 1.777 0.000 0.209 141 L C 2.458 179.264 176.870 -0.107 0.000 1.094 141 L CA 0.951 55.766 54.840 -0.040 0.000 0.763 141 L CB -0.316 41.688 42.059 -0.093 0.000 0.908 141 L HN 0.344 nan 8.230 nan 0.000 0.437 142 I N -0.076 120.425 120.570 -0.115 0.000 2.226 142 I HA -0.280 4.956 4.170 1.777 0.000 0.245 142 I C 2.039 178.109 176.117 -0.079 0.000 1.100 142 I CA 1.256 62.507 61.300 -0.082 0.000 1.374 142 I CB -0.257 37.733 38.000 -0.017 0.000 1.057 142 I HN 0.258 nan 8.210 nan 0.000 0.413 143 D N 0.554 120.894 120.400 -0.099 0.000 2.123 143 D HA -0.094 5.612 4.640 1.777 0.000 0.200 143 D C 2.041 178.225 176.300 -0.194 0.000 0.976 143 D CA 1.139 55.072 54.000 -0.111 0.000 0.831 143 D CB 0.026 40.776 40.800 -0.084 0.000 0.974 143 D HN 0.188 nan 8.370 nan 0.000 0.469 144 K N -0.524 119.677 120.400 -0.332 0.000 2.367 144 K HA 0.108 5.495 4.320 1.777 0.000 0.195 144 K C 0.526 176.728 176.600 -0.663 0.000 1.060 144 K CA 0.273 56.250 56.287 -0.517 0.000 1.022 144 K CB 0.871 32.915 32.500 -0.761 0.000 0.894 144 K HN 0.276 nan 8.250 nan 0.000 0.540 145 H N 0.754 119.719 119.070 -0.175 0.000 2.750 145 H HA 0.118 5.742 4.556 1.780 0.000 0.252 145 H C -0.699 174.558 175.328 -0.118 0.000 1.176 145 H CA -0.287 55.683 56.048 -0.131 0.000 0.987 145 H CB 0.704 30.387 29.762 -0.131 0.000 1.810 145 H HN 0.088 nan 8.280 nan 0.000 0.630 146 D N 0.577 120.950 120.400 -0.045 0.000 2.983 146 D HA -0.200 5.507 4.640 1.777 0.000 0.225 146 D C 0.454 176.715 176.300 -0.065 0.000 1.174 146 D CA 0.315 54.290 54.000 -0.041 0.000 0.831 146 D CB -1.415 39.372 40.800 -0.022 0.000 1.104 146 D HN 0.296 nan 8.370 nan 0.000 0.421 147 L N 0.008 121.151 121.223 -0.133 0.000 2.540 147 L HA -0.033 5.373 4.340 1.777 0.000 0.276 147 L C 0.981 177.714 176.870 -0.229 0.000 1.212 147 L CA 0.667 55.315 54.840 -0.320 0.000 0.893 147 L CB -0.344 41.396 42.059 -0.532 0.000 1.138 147 L HN 0.305 nan 8.230 nan 0.000 0.491 148 Y N 1.291 121.592 120.300 0.002 0.000 4.907 148 Y HA -0.379 5.226 4.550 1.758 0.000 0.246 148 Y C 1.624 177.534 175.900 0.016 0.000 0.968 148 Y CA 0.999 59.109 58.100 0.015 0.000 1.961 148 Y CB -1.383 37.096 38.460 0.032 0.000 1.487 148 Y HN 0.645 nan 8.280 nan 0.000 0.575 149 K N 0.737 121.203 120.400 0.108 0.000 2.365 149 K HA 0.039 5.425 4.320 1.777 0.000 0.197 149 K C 1.042 177.679 176.600 0.062 0.000 1.042 149 K CA 1.420 57.749 56.287 0.070 0.000 0.987 149 K CB 0.227 32.746 32.500 0.033 0.000 0.779 149 K HN 0.457 nan 8.250 nan 0.000 0.484 150 T N -1.769 112.825 114.554 0.068 0.000 2.865 150 T HA 0.273 5.689 4.350 1.777 0.000 0.294 150 T C -0.641 174.111 174.700 0.087 0.000 1.119 150 T CA -1.156 60.979 62.100 0.057 0.000 1.007 150 T CB 1.941 70.826 68.868 0.030 0.000 1.225 150 T HN -0.224 nan 8.240 nan 0.000 0.515 151 E N 2.579 122.822 120.200 0.071 0.000 2.417 151 E HA 0.153 5.569 4.350 1.777 0.000 0.261 151 E C -1.360 175.291 176.600 0.086 0.000 1.000 151 E CA -1.957 54.493 56.400 0.084 0.000 0.919 151 E CB 0.903 30.635 29.700 0.053 0.000 0.955 151 E HN 0.486 nan 8.360 nan 0.000 0.455 152 P HA -0.111 nan 4.420 nan 0.000 0.229 152 P C 0.016 177.350 177.300 0.057 0.000 1.160 152 P CA 0.572 63.731 63.100 0.100 0.000 0.777 152 P CB 0.604 32.436 31.700 0.219 0.000 0.814 153 K N -0.159 120.275 120.400 0.057 0.000 1.779 153 K HA -0.214 5.172 4.320 1.777 0.000 0.128 153 K C 0.641 177.262 176.600 0.033 0.000 1.288 153 K CA 2.176 58.485 56.287 0.036 0.000 0.398 153 K CB -2.003 30.508 32.500 0.019 0.000 0.609 153 K HN 0.290 nan 8.250 nan 0.000 0.874 154 D N 1.075 121.485 120.400 0.017 0.000 2.358 154 D HA 0.113 5.819 4.640 1.777 0.000 0.224 154 D C -0.371 175.931 176.300 0.004 0.000 1.123 154 D CA -0.076 53.932 54.000 0.014 0.000 0.833 154 D CB 0.079 40.882 40.800 0.005 0.000 0.946 154 D HN 0.236 nan 8.370 nan 0.000 0.505 155 S N 0.366 116.066 115.700 0.000 0.000 2.560 155 S HA 0.233 5.769 4.470 1.777 0.000 0.284 155 S C 0.205 174.799 174.600 -0.010 0.000 1.327 155 S CA -0.031 58.156 58.200 -0.023 0.000 1.055 155 S CB 0.912 64.085 63.200 -0.045 0.000 0.868 155 S HN 0.214 nan 8.310 nan 0.000 0.506 156 K N 1.215 121.598 120.400 -0.029 0.000 2.536 156 K HA 0.524 5.910 4.320 1.777 0.000 0.269 156 K C -1.288 175.285 176.600 -0.045 0.000 0.965 156 K CA -0.590 55.689 56.287 -0.014 0.000 0.860 156 K CB 1.808 34.297 32.500 -0.017 0.000 1.423 156 K HN 0.416 nan 8.250 nan 0.000 0.438 157 I N 1.822 122.374 120.570 -0.030 0.000 2.378 157 I HA 0.377 5.613 4.170 1.777 0.000 0.291 157 I C -0.337 175.666 176.117 -0.190 0.000 0.992 157 I CA -0.661 60.586 61.300 -0.089 0.000 1.154 157 I CB 1.579 39.582 38.000 0.005 0.000 1.315 157 I HN 0.333 nan 8.210 nan 0.000 0.448 158 R N 6.121 126.506 120.500 -0.191 0.000 2.393 158 R HA 0.606 6.013 4.340 1.777 0.000 0.315 158 R C -1.660 174.529 176.300 -0.185 0.000 0.952 158 R CA -0.532 55.450 56.100 -0.197 0.000 0.842 158 R CB 1.661 31.841 30.300 -0.201 0.000 1.163 158 R HN 0.435 nan 8.270 nan 0.000 0.450 159 V N 4.449 124.257 119.914 -0.176 0.000 2.333 159 V HA 0.259 5.445 4.120 1.777 0.000 0.274 159 V C -0.010 176.123 176.094 0.065 0.000 1.028 159 V CA -0.422 61.826 62.300 -0.086 0.000 0.851 159 V CB 1.417 33.169 31.823 -0.119 0.000 1.000 159 V HN 0.785 nan 8.190 nan 0.000 0.456 160 T N 6.807 121.382 114.554 0.035 0.000 2.829 160 T HA 0.577 5.993 4.350 1.777 0.000 0.282 160 T C 0.076 174.824 174.700 0.079 0.000 0.990 160 T CA -0.540 61.610 62.100 0.083 0.000 1.028 160 T CB 1.145 70.020 68.868 0.013 0.000 0.951 160 T HN 0.359 nan 8.240 nan 0.000 0.460 161 M N 1.975 121.636 119.600 0.102 0.000 2.494 161 M HA 0.427 5.973 4.480 1.777 0.000 0.300 161 M C 1.420 177.749 176.300 0.049 0.000 1.189 161 M CA -0.758 54.591 55.300 0.080 0.000 0.982 161 M CB 0.642 33.302 32.600 0.101 0.000 1.534 161 M HN 0.538 nan 8.290 nan 0.000 0.488 162 K N 0.850 121.273 120.400 0.037 0.000 2.283 162 K HA -0.136 5.250 4.320 1.777 0.000 0.202 162 K C 1.040 177.653 176.600 0.022 0.000 1.048 162 K CA 1.317 57.619 56.287 0.024 0.000 0.948 162 K CB -0.186 32.325 32.500 0.019 0.000 0.742 162 K HN 0.607 nan 8.250 nan 0.000 0.458 163 N N -0.311 118.404 118.700 0.026 0.000 2.398 163 N HA -0.008 5.799 4.740 1.777 0.000 0.188 163 N C 1.000 176.523 175.510 0.021 0.000 1.122 163 N CA 0.954 54.015 53.050 0.018 0.000 0.866 163 N CB 0.611 39.105 38.487 0.013 0.000 0.970 163 N HN 0.217 nan 8.380 nan 0.000 0.462 164 G N -0.546 108.276 108.800 0.036 0.000 2.217 164 G HA2 -0.259 4.767 3.960 1.777 0.000 0.246 164 G HA3 -0.259 4.767 3.960 1.777 0.000 0.246 164 G C -0.444 174.520 174.900 0.107 0.000 0.990 164 G CA 0.149 45.286 45.100 0.061 0.000 0.627 164 G HN 0.458 nan 8.290 nan 0.000 0.522 165 D N 0.563 120.983 120.400 0.034 0.000 2.378 165 D HA 0.566 6.272 4.640 1.777 0.000 0.238 165 D C 0.553 176.849 176.300 -0.006 0.000 1.180 165 D CA 0.974 54.929 54.000 -0.076 0.000 0.895 165 D CB 0.401 41.106 40.800 -0.158 0.000 1.192 165 D HN 0.604 nan 8.370 nan 0.000 0.438 166 F N -1.250 118.539 119.950 -0.268 0.000 2.662 166 F HA 0.623 6.196 4.527 1.744 0.000 0.312 166 F C -1.687 173.814 175.800 -0.498 0.000 1.113 166 F CA -1.267 56.579 58.000 -0.257 0.000 0.951 166 F CB 0.967 39.876 39.000 -0.151 0.000 1.344 166 F HN 0.123 nan 8.300 nan 0.000 0.462 167 Y N -0.307 120.016 120.300 0.038 0.000 2.462 167 Y HA 0.673 6.263 4.550 1.734 0.000 0.346 167 Y C -0.378 175.413 175.900 -0.182 0.000 0.976 167 Y CA -1.026 57.008 58.100 -0.109 0.000 1.044 167 Y CB 2.666 41.012 38.460 -0.191 0.000 1.230 167 Y HN 0.715 nan 8.280 nan 0.000 0.455 168 T N 4.071 118.628 114.554 0.005 0.000 2.807 168 T HA 0.527 5.944 4.350 1.777 0.000 0.279 168 T C -1.298 173.399 174.700 -0.004 0.000 0.993 168 T CA -0.640 61.419 62.100 -0.068 0.000 0.970 168 T CB 0.300 69.219 68.868 0.086 0.000 0.950 168 T HN 0.182 nan 8.240 nan 0.000 0.441 169 F N 1.941 121.934 119.950 0.072 0.000 2.375 169 F HA 0.373 4.930 4.527 0.051 0.000 0.361 169 F C 0.824 176.641 175.800 0.029 0.000 1.117 169 F CA -1.742 56.285 58.000 0.045 0.000 1.037 169 F CB 0.450 39.461 39.000 0.018 0.000 1.192 169 F HN 0.479 nan 8.300 nan 0.000 0.452 170 E N 3.772 124.102 120.200 0.216 0.000 2.299 170 E HA 0.138 5.554 4.350 1.777 0.000 0.272 170 E C 0.722 177.403 176.600 0.135 0.000 1.043 170 E CA -0.092 56.388 56.400 0.134 0.000 0.895 170 E CB 1.035 30.802 29.700 0.111 0.000 1.011 170 E HN 0.683 nan 8.360 nan 0.000 0.432 171 L N 3.009 124.296 121.223 0.107 0.000 2.478 171 L HA -0.102 5.304 4.340 1.777 0.000 0.223 171 L C 1.631 178.639 176.870 0.230 0.000 1.140 171 L CA 0.246 55.166 54.840 0.133 0.000 0.842 171 L CB -0.394 41.682 42.059 0.029 0.000 0.953 171 L HN 0.506 nan 8.230 nan 0.000 0.452 172 N N 1.241 120.034 118.700 0.155 0.000 2.383 172 N HA -0.063 5.743 4.740 1.777 0.000 0.192 172 N C 0.087 175.650 175.510 0.089 0.000 1.141 172 N CA 0.090 53.220 53.050 0.134 0.000 0.851 172 N CB 0.059 38.602 38.487 0.092 0.000 0.976 172 N HN 0.438 nan 8.380 nan 0.000 0.465 173 K N -1.144 119.315 120.400 0.100 0.000 2.555 173 K HA 0.386 5.772 4.320 1.777 0.000 0.279 173 K C -1.034 175.627 176.600 0.102 0.000 0.986 173 K CA -0.963 55.363 56.287 0.065 0.000 0.880 173 K CB 1.706 34.236 32.500 0.051 0.000 1.474 173 K HN -0.246 nan 8.250 nan 0.000 0.433 174 K N 0.809 121.235 120.400 0.043 0.000 2.336 174 K HA 0.057 5.443 4.320 1.777 0.000 0.262 174 K C 0.090 176.727 176.600 0.062 0.000 0.992 174 K CA -0.666 55.651 56.287 0.051 0.000 0.927 174 K CB 0.187 32.528 32.500 -0.265 0.000 0.956 174 K HN 0.452 nan 8.250 nan 0.000 0.495 175 L N 2.633 123.917 121.223 0.101 0.000 2.540 175 L HA -0.084 5.322 4.340 1.777 0.000 0.276 175 L C -0.449 176.404 176.870 -0.029 0.000 1.212 175 L CA 0.617 55.462 54.840 0.007 0.000 0.893 175 L CB 0.231 42.257 42.059 -0.056 0.000 1.138 175 L HN 0.414 nan 8.230 nan 0.000 0.491 176 Q N 2.310 122.081 119.800 -0.048 0.000 2.330 176 Q HA 0.092 5.498 4.340 1.777 0.000 0.279 176 Q C 1.500 177.439 176.000 -0.103 0.000 1.024 176 Q CA 0.882 56.648 55.803 -0.062 0.000 0.900 176 Q CB 0.535 29.233 28.738 -0.067 0.000 1.221 176 Q HN 0.839 nan 8.270 nan 0.000 0.396 177 T N -1.735 112.815 114.554 -0.007 0.000 2.759 177 T HA -0.271 5.145 4.350 1.777 0.000 0.269 177 T C 1.488 176.204 174.700 0.027 0.000 1.042 177 T CA 1.795 63.905 62.100 0.017 0.000 1.140 177 T CB -0.466 68.431 68.868 0.048 0.000 0.864 177 T HN 0.831 nan 8.240 nan 0.000 0.455 178 H N 1.898 120.990 119.070 0.036 0.000 2.518 178 H HA 0.052 5.686 4.556 1.797 0.000 0.289 178 H C 1.793 177.152 175.328 0.051 0.000 1.051 178 H CA 1.041 57.114 56.048 0.040 0.000 1.280 178 H CB -0.343 29.442 29.762 0.038 0.000 1.380 178 H HN 0.433 nan 8.280 nan 0.000 0.566 179 R N -0.284 119.996 120.500 -0.368 0.000 2.312 179 R HA 0.225 5.631 4.340 1.777 0.000 0.205 179 R C 2.122 178.375 176.300 -0.079 0.000 0.904 179 R CA 0.226 56.199 56.100 -0.212 0.000 1.052 179 R CB 0.231 30.381 30.300 -0.249 0.000 1.014 179 R HN 0.277 nan 8.270 nan 0.000 0.503 180 M N -0.279 119.290 119.600 -0.052 0.000 2.394 180 M HA -0.000 5.546 4.480 1.777 0.000 0.264 180 M C 1.811 178.114 176.300 0.005 0.000 1.073 180 M CA 1.427 56.716 55.300 -0.017 0.000 1.111 180 M CB 0.140 32.753 32.600 0.021 0.000 1.401 180 M HN 0.255 nan 8.290 nan 0.000 0.448 181 G N -0.686 108.125 108.800 0.019 0.000 3.042 181 G HA2 -0.007 5.019 3.960 1.777 0.000 0.212 181 G HA3 -0.007 5.019 3.960 1.777 0.000 0.212 181 G C -0.237 174.678 174.900 0.026 0.000 1.166 181 G CA -0.241 44.880 45.100 0.033 0.000 0.767 181 G HN 0.237 nan 8.290 nan 0.000 0.546 182 D N 0.881 121.289 120.400 0.013 0.000 2.390 182 D HA 0.341 6.047 4.640 1.777 0.000 0.249 182 D C 0.471 176.756 176.300 -0.026 0.000 1.144 182 D CA 0.143 54.152 54.000 0.014 0.000 0.880 182 D CB 2.023 42.839 40.800 0.028 0.000 1.182 182 D HN 0.149 nan 8.370 nan 0.000 0.451 183 V N 0.295 120.200 119.914 -0.015 0.000 2.769 183 V HA 0.778 5.964 4.120 1.777 0.000 0.312 183 V C -0.101 175.967 176.094 -0.043 0.000 1.061 183 V CA -0.932 61.347 62.300 -0.033 0.000 0.931 183 V CB 1.642 33.463 31.823 -0.002 0.000 1.010 183 V HN 0.504 nan 8.190 nan 0.000 0.433 184 I N -0.498 120.032 120.570 -0.066 0.000 3.042 184 I HA 0.669 5.905 4.170 1.777 0.000 0.310 184 I C -0.918 175.190 176.117 -0.015 0.000 1.117 184 I CA -0.644 60.630 61.300 -0.043 0.000 1.003 184 I CB 2.290 40.227 38.000 -0.106 0.000 1.228 184 I HN 0.621 nan 8.210 nan 0.000 0.443 185 D N 2.956 123.362 120.400 0.010 0.000 2.336 185 D HA 0.222 5.929 4.640 1.777 0.000 0.249 185 D C 1.206 177.506 176.300 0.001 0.000 1.213 185 D CA 0.255 54.262 54.000 0.011 0.000 0.870 185 D CB 1.842 42.657 40.800 0.024 0.000 1.076 185 D HN 0.818 nan 8.370 nan 0.000 0.483 186 G N 4.203 112.995 108.800 -0.014 0.000 2.450 186 G HA2 -0.293 4.733 3.960 1.777 0.000 0.220 186 G HA3 -0.293 4.733 3.960 1.777 0.000 0.220 186 G C 1.492 176.375 174.900 -0.028 0.000 1.130 186 G CA 0.433 45.516 45.100 -0.028 0.000 0.760 186 G HN 0.442 nan 8.290 nan 0.000 0.557 187 R N 0.374 120.862 120.500 -0.020 0.000 2.285 187 R HA 0.062 5.468 4.340 1.777 0.000 0.213 187 R C 1.340 177.641 176.300 0.001 0.000 1.068 187 R CA 0.712 56.804 56.100 -0.012 0.000 1.004 187 R CB -0.086 30.217 30.300 0.005 0.000 0.873 187 R HN 0.248 nan 8.270 nan 0.000 0.467 188 N N -0.124 118.582 118.700 0.010 0.000 2.230 188 N HA 0.127 5.933 4.740 1.777 0.000 0.202 188 N C -0.331 175.196 175.510 0.029 0.000 1.119 188 N CA 0.121 53.185 53.050 0.023 0.000 0.851 188 N CB 0.555 39.062 38.487 0.034 0.000 0.990 188 N HN 0.161 nan 8.380 nan 0.000 0.497 189 I N 0.978 121.559 120.570 0.018 0.000 2.416 189 I HA 0.019 5.255 4.170 1.777 0.000 0.288 189 I C 1.609 177.733 176.117 0.012 0.000 1.051 189 I CA 0.042 61.354 61.300 0.021 0.000 1.375 189 I CB 1.327 39.334 38.000 0.011 0.000 1.407 189 I HN 0.096 nan 8.210 nan 0.000 0.516 190 E N 7.020 127.229 120.200 0.015 0.000 2.132 190 E HA 0.058 5.474 4.350 1.777 0.000 0.193 190 E C -0.114 176.481 176.600 -0.008 0.000 0.951 190 E CA 0.428 56.831 56.400 0.004 0.000 0.843 190 E CB 0.582 30.287 29.700 0.008 0.000 0.807 190 E HN 0.680 nan 8.360 nan 0.000 0.467 191 K N -0.197 120.193 120.400 -0.016 0.000 2.578 191 K HA 0.405 5.791 4.320 1.777 0.000 0.269 191 K C -1.434 175.129 176.600 -0.061 0.000 0.941 191 K CA -0.683 55.582 56.287 -0.036 0.000 0.847 191 K CB 1.152 33.627 32.500 -0.041 0.000 1.397 191 K HN -0.051 nan 8.250 nan 0.000 0.422 192 I N 1.613 122.132 120.570 -0.085 0.000 2.436 192 I HA 0.305 5.541 4.170 1.777 0.000 0.289 192 I C -0.892 175.152 176.117 -0.122 0.000 1.010 192 I CA -0.566 60.658 61.300 -0.127 0.000 1.098 192 I CB 2.068 39.954 38.000 -0.191 0.000 1.266 192 I HN 0.587 nan 8.210 nan 0.000 0.434 193 E N 5.479 125.600 120.200 -0.131 0.000 2.234 193 E HA 0.613 6.029 4.350 1.777 0.000 0.266 193 E C -1.406 175.116 176.600 -0.131 0.000 0.877 193 E CA -0.735 55.590 56.400 -0.125 0.000 0.758 193 E CB 3.085 32.709 29.700 -0.126 0.000 1.170 193 E HN 0.220 nan 8.360 nan 0.000 0.415 194 V N 2.798 122.634 119.914 -0.129 0.000 2.540 194 V HA 0.309 5.495 4.120 1.777 0.000 0.302 194 V C -0.571 175.446 176.094 -0.128 0.000 1.035 194 V CA -1.097 61.125 62.300 -0.130 0.000 0.873 194 V CB 1.536 33.270 31.823 -0.147 0.000 0.992 194 V HN 0.740 nan 8.190 nan 0.000 0.428 195 N N 5.156 123.791 118.700 -0.109 0.000 2.424 195 N HA 0.784 6.591 4.740 1.777 0.000 0.271 195 N C -1.041 174.414 175.510 -0.093 0.000 0.985 195 N CA -0.809 52.184 53.050 -0.096 0.000 0.921 195 N CB 1.819 40.259 38.487 -0.078 0.000 1.149 195 N HN 0.531 nan 8.380 nan 0.000 0.492 196 L N 0.000 121.165 121.223 -0.096 0.000 2.949 196 L HA 0.000 5.406 4.340 1.777 0.000 0.249 196 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 196 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502