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 3gj0_1_B DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GXXXXXXLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQT 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.904 176.000 -0.160 0.000 1.003 8 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 8 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 9 V N 2.899 122.684 119.914 -0.214 0.000 2.320 9 V HA 0.273 4.393 4.120 0.000 0.000 0.265 9 V C -0.414 175.330 176.094 -0.583 0.000 1.048 9 V CA -0.068 61.999 62.300 -0.388 0.000 0.865 9 V CB 0.587 32.221 31.823 -0.316 0.000 1.043 9 V HN 0.605 nan 8.190 nan 0.000 0.474 10 Q N 4.029 123.437 119.800 -0.653 0.000 2.359 10 Q HA 0.760 5.100 4.340 0.000 0.000 0.274 10 Q C -1.896 173.727 176.000 -0.629 0.000 1.074 10 Q CA -0.816 54.629 55.803 -0.596 0.000 0.810 10 Q CB 2.621 31.215 28.738 -0.241 0.000 1.342 10 Q HN 0.388 nan 8.270 nan 0.000 0.427 11 F N 0.688 120.589 119.950 -0.082 0.000 2.529 11 F HA 0.423 4.951 4.527 0.001 0.000 0.320 11 F C -0.052 175.821 175.800 0.122 0.000 1.118 11 F CA -0.977 57.018 58.000 -0.007 0.000 0.915 11 F CB 2.170 41.132 39.000 -0.064 0.000 1.161 11 F HN 0.533 nan 8.300 nan 0.000 0.445 12 K N 4.301 124.872 120.400 0.285 0.000 2.316 12 K HA 0.504 4.824 4.320 0.000 0.000 0.289 12 K C -1.349 175.372 176.600 0.202 0.000 1.070 12 K CA -0.294 56.110 56.287 0.196 0.000 0.928 12 K CB 0.552 33.029 32.500 -0.038 0.000 1.039 12 K HN 0.824 nan 8.250 nan 0.000 0.480 13 L N 6.328 127.729 121.223 0.296 0.000 2.305 13 L HA 0.386 4.726 4.340 0.000 0.000 0.284 13 L C -0.847 176.135 176.870 0.185 0.000 1.013 13 L CA -1.002 54.001 54.840 0.272 0.000 0.819 13 L CB 1.535 43.837 42.059 0.404 0.000 1.227 13 L HN 0.526 nan 8.230 nan 0.000 0.417 14 V N 3.344 123.322 119.914 0.106 0.000 2.407 14 V HA 0.475 4.595 4.120 0.000 0.000 0.278 14 V C -0.486 175.741 176.094 0.223 0.000 1.037 14 V CA -0.724 61.664 62.300 0.147 0.000 0.900 14 V CB 1.406 33.304 31.823 0.125 0.000 0.983 14 V HN 0.675 nan 8.190 nan 0.000 0.459 15 L N 7.720 129.105 121.223 0.271 0.000 2.276 15 L HA 0.802 5.142 4.340 0.000 0.000 0.286 15 L C -0.141 176.769 176.870 0.067 0.000 1.024 15 L CA -0.063 54.864 54.840 0.146 0.000 0.826 15 L CB 1.116 43.276 42.059 0.169 0.000 1.211 15 L HN 0.878 nan 8.230 nan 0.000 0.422 16 V N 2.160 122.023 119.914 -0.086 0.000 3.126 16 V HA 1.145 5.265 4.120 0.000 0.000 0.314 16 V C -0.003 175.653 176.094 -0.730 0.000 1.138 16 V CA -0.018 62.041 62.300 -0.401 0.000 1.034 16 V CB 1.271 32.931 31.823 -0.272 0.000 1.075 16 V HN 1.227 nan 8.190 nan 0.000 0.442 17 G N 0.437 108.320 108.800 -1.529 0.000 2.347 17 G HA2 0.270 4.230 3.960 0.000 0.000 0.321 17 G HA3 0.270 4.230 3.960 0.000 0.000 0.321 17 G C -1.686 172.764 174.900 -0.749 0.000 1.412 17 G CA -0.592 43.702 45.100 -1.344 0.000 0.990 17 G HN 0.956 nan 8.290 nan 0.000 0.637 18 D N 0.115 120.454 120.400 -0.103 0.000 2.449 18 D HA 0.447 5.087 4.640 0.000 0.000 0.236 18 D C 1.378 177.722 176.300 0.073 0.000 1.149 18 D CA 1.300 55.425 54.000 0.210 0.000 0.878 18 D CB 0.719 41.664 40.800 0.241 0.000 1.198 18 D HN 0.837 nan 8.370 nan 0.000 0.446 19 G N 0.034 108.904 108.800 0.116 0.000 2.391 19 G HA2 0.341 4.301 3.960 0.000 0.000 0.234 19 G HA3 0.341 4.301 3.960 0.000 0.000 0.234 19 G C 1.105 176.042 174.900 0.061 0.000 1.284 19 G CA 0.030 45.172 45.100 0.071 0.000 0.873 19 G HN 0.827 nan 8.290 nan 0.000 0.549 20 G N 0.756 109.583 108.800 0.045 0.000 2.159 20 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 20 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 20 G C 1.281 176.204 174.900 0.039 0.000 0.977 20 G CA 1.328 46.455 45.100 0.045 0.000 0.652 20 G HN 1.773 nan 8.290 nan 0.000 0.531 21 T N -2.237 112.332 114.554 0.024 0.000 3.067 21 T HA 0.412 4.762 4.350 0.000 0.000 0.261 21 T C 2.211 176.905 174.700 -0.010 0.000 1.110 21 T CA 1.551 63.655 62.100 0.006 0.000 1.113 21 T CB 0.285 69.145 68.868 -0.013 0.000 0.917 21 T HN 2.203 nan 8.240 nan 0.000 0.499 22 G N 1.383 110.191 108.800 0.014 0.000 2.135 22 G HA2 -0.208 3.752 3.960 0.000 0.000 0.183 22 G HA3 -0.208 3.752 3.960 0.000 0.000 0.183 22 G C 0.655 175.603 174.900 0.079 0.000 1.004 22 G CA 0.174 45.303 45.100 0.047 0.000 0.677 22 G HN 0.493 nan 8.290 nan 0.000 0.512 23 K N -0.385 120.042 120.400 0.046 0.000 2.026 23 K HA -0.072 4.248 4.320 0.000 0.000 0.208 23 K C 2.563 179.251 176.600 0.146 0.000 1.048 23 K CA 1.910 58.244 56.287 0.078 0.000 0.929 23 K CB -0.289 32.218 32.500 0.013 0.000 0.713 23 K HN 0.322 nan 8.250 nan 0.000 0.439 24 T N 0.801 115.417 114.554 0.104 0.000 2.777 24 T HA -0.109 4.241 4.350 0.000 0.000 0.266 24 T C 1.944 176.709 174.700 0.108 0.000 1.040 24 T CA 1.730 63.888 62.100 0.096 0.000 1.141 24 T CB -0.368 68.557 68.868 0.094 0.000 0.868 24 T HN 0.275 nan 8.240 nan 0.000 0.444 25 T N 1.852 116.482 114.554 0.125 0.000 2.759 25 T HA -0.091 4.259 4.350 0.000 0.000 0.269 25 T C 1.523 176.337 174.700 0.190 0.000 1.042 25 T CA 1.113 63.292 62.100 0.132 0.000 1.140 25 T CB -0.482 68.460 68.868 0.124 0.000 0.864 25 T HN 0.360 nan 8.240 nan 0.000 0.455 26 F N 1.343 121.350 119.950 0.095 0.000 2.084 26 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 26 F C 2.425 178.389 175.800 0.272 0.000 1.111 26 F CA 0.755 58.866 58.000 0.185 0.000 1.224 26 F CB -0.834 38.241 39.000 0.124 0.000 0.991 26 F HN -0.064 nan 8.300 nan 0.000 0.471 27 V N 0.917 120.906 119.914 0.124 0.000 2.490 27 V HA -0.273 3.847 4.120 0.000 0.000 0.250 27 V C 2.236 178.263 176.094 -0.113 0.000 1.061 27 V CA 2.073 64.335 62.300 -0.062 0.000 1.064 27 V CB -0.529 31.172 31.823 -0.203 0.000 0.670 27 V HN 0.372 nan 8.190 nan 0.000 0.461 28 K N -0.647 119.720 120.400 -0.054 0.000 2.360 28 K HA -0.097 4.223 4.320 0.000 0.000 0.201 28 K C 2.110 178.697 176.600 -0.023 0.000 1.046 28 K CA 0.574 56.877 56.287 0.026 0.000 0.945 28 K CB -0.105 32.438 32.500 0.072 0.000 0.750 28 K HN 0.337 nan 8.250 nan 0.000 0.464 29 R N 0.409 120.838 120.500 -0.118 0.000 2.127 29 R HA -0.099 4.242 4.340 0.000 0.000 0.238 29 R C 0.957 177.036 176.300 -0.369 0.000 1.134 29 R CA 0.934 56.852 56.100 -0.303 0.000 0.975 29 R CB -0.932 29.024 30.300 -0.573 0.000 0.865 29 R HN 0.297 nan 8.270 nan 0.000 0.447 30 H N 1.656 120.492 119.070 -0.389 0.000 3.015 30 H HA 0.065 4.621 4.556 0.000 0.000 0.268 30 H C 1.243 176.479 175.328 -0.154 0.000 1.113 30 H CA 0.050 55.905 56.048 -0.322 0.000 1.479 30 H CB 0.433 30.066 29.762 -0.216 0.000 1.493 30 H HN 0.017 nan 8.280 nan 0.000 0.486 31 L N 3.205 124.344 121.223 -0.140 0.000 2.056 31 L HA -0.156 4.184 4.340 0.000 0.000 0.207 31 L C 2.301 179.231 176.870 0.099 0.000 1.078 31 L CA 1.376 56.195 54.840 -0.036 0.000 0.749 31 L CB -0.357 41.627 42.059 -0.124 0.000 0.901 31 L HN 0.510 nan 8.230 nan 0.000 0.433 32 T N -0.463 114.168 114.554 0.129 0.000 2.904 32 T HA -0.084 4.266 4.350 0.000 0.000 0.267 32 T C 1.826 176.679 174.700 0.255 0.000 1.059 32 T CA 1.170 63.409 62.100 0.231 0.000 1.137 32 T CB -0.392 68.585 68.868 0.181 0.000 0.879 32 T HN 0.550 nan 8.240 nan 0.000 0.467 33 G N 1.140 110.129 108.800 0.315 0.000 2.448 33 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 33 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 33 G C 1.482 176.475 174.900 0.155 0.000 1.127 33 G CA 1.096 46.255 45.100 0.098 0.000 0.766 33 G HN 0.497 nan 8.290 nan 0.000 0.552 34 E N 0.130 120.466 120.200 0.226 0.000 2.051 34 E HA -0.056 4.294 4.350 0.000 0.000 0.189 34 E C 1.964 178.626 176.600 0.102 0.000 0.979 34 E CA 0.388 56.894 56.400 0.177 0.000 0.803 34 E CB -0.611 29.203 29.700 0.190 0.000 0.761 34 E HN 0.240 nan 8.360 nan 0.000 0.451 35 F N 1.730 121.672 119.950 -0.013 0.000 2.161 35 F HA -0.057 4.471 4.527 0.001 0.000 0.300 35 F C 1.378 177.146 175.800 -0.053 0.000 1.089 35 F CA 1.774 59.755 58.000 -0.032 0.000 1.282 35 F CB -0.029 38.958 39.000 -0.022 0.000 1.010 35 F HN 0.097 nan 8.300 nan 0.000 0.485 36 E N 0.578 120.658 120.200 -0.199 0.000 2.465 36 E HA 0.023 4.373 4.350 0.000 0.000 0.195 36 E C 0.214 176.670 176.600 -0.241 0.000 1.028 36 E CA -0.265 55.945 56.400 -0.317 0.000 0.899 36 E CB 0.009 29.581 29.700 -0.214 0.000 1.032 36 E HN 0.419 nan 8.360 nan 0.000 0.468 37 K N 1.523 121.766 120.400 -0.261 0.000 2.355 37 K HA 0.119 4.439 4.320 0.000 0.000 0.270 37 K C -0.120 176.331 176.600 -0.248 0.000 1.003 37 K CA -0.044 56.031 56.287 -0.355 0.000 0.957 37 K CB 0.673 32.752 32.500 -0.702 0.000 0.939 37 K HN -0.335 nan 8.250 nan 0.000 0.482 38 K N 3.073 123.337 120.400 -0.226 0.000 2.307 38 K HA 0.128 4.448 4.320 0.000 0.000 0.263 38 K C -1.194 175.332 176.600 -0.124 0.000 0.973 38 K CA -0.733 55.458 56.287 -0.161 0.000 0.846 38 K CB 0.966 33.358 32.500 -0.179 0.000 1.100 38 K HN 0.626 nan 8.250 nan 0.000 0.438 39 Y N 2.351 122.548 120.300 -0.171 0.000 2.336 39 Y HA 0.251 4.801 4.550 0.001 0.000 0.335 39 Y C -0.554 175.270 175.900 -0.126 0.000 1.046 39 Y CA -0.574 57.445 58.100 -0.135 0.000 1.198 39 Y CB 0.890 39.294 38.460 -0.093 0.000 1.182 39 Y HN 0.226 nan 8.280 nan 0.000 0.502 40 V N 8.211 127.690 119.914 -0.726 0.000 2.350 40 V HA 0.387 4.507 4.120 0.000 0.000 0.285 40 V C 0.796 176.430 176.094 -0.766 0.000 1.014 40 V CA -0.022 61.924 62.300 -0.589 0.000 0.831 40 V CB 0.422 32.014 31.823 -0.384 0.000 1.000 40 V HN 1.069 nan 8.190 nan 0.000 0.433 41 A N 4.186 126.623 122.820 -0.639 0.000 1.877 41 A HA -0.147 4.173 4.320 0.000 0.000 0.216 41 A C 2.316 179.783 177.584 -0.196 0.000 1.186 41 A CA 2.494 54.287 52.037 -0.407 0.000 0.620 41 A CB -0.665 18.279 19.000 -0.094 0.000 0.822 41 A HN 0.925 nan 8.150 nan 0.000 0.443 42 T N -1.657 112.816 114.554 -0.135 0.000 2.803 42 T HA -0.058 4.292 4.350 0.000 0.000 0.269 42 T C 1.551 176.234 174.700 -0.030 0.000 1.052 42 T CA 1.611 63.678 62.100 -0.053 0.000 1.136 42 T CB -0.366 68.485 68.868 -0.028 0.000 0.864 42 T HN 0.290 nan 8.240 nan 0.000 0.467 43 L N 0.372 121.558 121.223 -0.061 0.000 2.585 43 L HA 0.392 4.732 4.340 0.000 0.000 0.226 43 L C 1.709 178.597 176.870 0.030 0.000 1.113 43 L CA 0.140 54.996 54.840 0.027 0.000 0.876 43 L CB -0.383 41.720 42.059 0.074 0.000 1.072 43 L HN 0.529 nan 8.230 nan 0.000 0.468 44 G N 1.675 110.437 108.800 -0.063 0.000 2.371 44 G HA2 -0.228 3.732 3.960 0.000 0.000 0.299 44 G HA3 -0.228 3.732 3.960 0.000 0.000 0.299 44 G C -0.386 174.539 174.900 0.042 0.000 1.014 44 G CA 0.693 45.788 45.100 -0.009 0.000 1.097 44 G HN 0.189 nan 8.290 nan 0.000 0.512 45 V N -0.711 119.170 119.914 -0.055 0.000 3.007 45 V HA 0.781 4.901 4.120 0.000 0.000 0.311 45 V C -0.642 175.416 176.094 -0.060 0.000 1.120 45 V CA -1.045 61.264 62.300 0.016 0.000 0.980 45 V CB 2.192 34.021 31.823 0.010 0.000 1.033 45 V HN 0.412 nan 8.190 nan 0.000 0.429 46 E N 3.385 123.611 120.200 0.044 0.000 2.165 46 E HA 0.537 4.887 4.350 0.000 0.000 0.266 46 E C -1.387 175.190 176.600 -0.037 0.000 0.889 46 E CA -0.575 55.834 56.400 0.015 0.000 0.756 46 E CB 2.277 32.057 29.700 0.133 0.000 1.131 46 E HN 0.510 nan 8.360 nan 0.000 0.411 47 V N 3.858 123.624 119.914 -0.248 0.000 2.350 47 V HA 0.179 4.300 4.120 0.000 0.000 0.276 47 V C -0.686 175.338 176.094 -0.117 0.000 1.028 47 V CA -0.680 61.452 62.300 -0.281 0.000 0.860 47 V CB 0.479 31.942 31.823 -0.600 0.000 0.990 47 V HN 0.644 nan 8.190 nan 0.000 0.453 48 H N 6.339 125.384 119.070 -0.042 0.000 2.519 48 H HA 0.390 4.946 4.556 0.000 0.000 0.316 48 H C -2.411 172.901 175.328 -0.027 0.000 1.065 48 H CA -2.060 53.974 56.048 -0.025 0.000 1.264 48 H CB 1.506 31.276 29.762 0.014 0.000 1.413 48 H HN 0.417 nan 8.280 nan 0.000 0.465 49 P HA 0.074 nan 4.420 nan 0.000 0.274 49 P C -0.851 176.366 177.300 -0.138 0.000 1.504 49 P CA -0.538 62.551 63.100 -0.018 0.000 1.011 49 P CB 0.472 32.145 31.700 -0.045 0.000 1.366 50 L N 5.168 126.287 121.223 -0.173 0.000 2.259 50 L HA 0.208 4.548 4.340 0.000 0.000 0.288 50 L C 0.379 177.058 176.870 -0.318 0.000 1.051 50 L CA -0.319 54.160 54.840 -0.602 0.000 0.824 50 L CB 1.121 42.871 42.059 -0.514 0.000 1.206 50 L HN 0.120 nan 8.230 nan 0.000 0.429 51 V N 4.495 124.208 119.914 -0.335 0.000 2.530 51 V HA 0.333 4.453 4.120 0.000 0.000 0.282 51 V C -0.080 175.730 176.094 -0.474 0.000 1.048 51 V CA -0.176 61.974 62.300 -0.249 0.000 0.997 51 V CB 0.791 32.479 31.823 -0.225 0.000 0.987 51 V HN 0.350 nan 8.190 nan 0.000 0.477 52 F N 2.753 122.530 119.950 -0.288 0.000 2.532 52 F HA 0.526 5.053 4.527 -0.001 0.000 0.321 52 F C 0.314 175.843 175.800 -0.452 0.000 1.089 52 F CA -0.700 57.048 58.000 -0.421 0.000 0.926 52 F CB 1.574 40.219 39.000 -0.592 0.000 1.168 52 F HN 0.431 nan 8.300 nan 0.000 0.459 53 H N 1.257 120.358 119.070 0.052 0.000 2.556 53 H HA 0.345 4.901 4.556 -0.000 0.000 0.310 53 H C 0.051 175.509 175.328 0.216 0.000 1.057 53 H CA -0.267 55.843 56.048 0.104 0.000 1.264 53 H CB 1.500 31.292 29.762 0.051 0.000 1.404 53 H HN 0.685 nan 8.280 nan 0.000 0.462 54 T N -0.364 114.384 114.554 0.324 0.000 2.949 54 T HA 0.065 4.415 4.350 0.000 0.000 0.287 54 T C 1.246 176.082 174.700 0.226 0.000 1.034 54 T CA -1.041 61.267 62.100 0.346 0.000 1.018 54 T CB 1.108 70.178 68.868 0.338 0.000 1.135 54 T HN 0.528 nan 8.240 nan 0.000 0.532 55 N N 0.267 119.077 118.700 0.183 0.000 2.575 55 N HA -0.022 4.718 4.740 0.000 0.000 0.192 55 N C 0.830 176.399 175.510 0.097 0.000 1.200 55 N CA 0.054 53.177 53.050 0.122 0.000 0.897 55 N CB -0.236 38.308 38.487 0.095 0.000 0.990 55 N HN 0.514 nan 8.380 nan 0.000 0.449 56 R N -0.354 120.212 120.500 0.110 0.000 2.543 56 R HA 0.349 4.689 4.340 0.000 0.000 0.323 56 R C 0.420 176.771 176.300 0.086 0.000 1.002 56 R CA 0.426 56.577 56.100 0.085 0.000 1.106 56 R CB 0.565 30.912 30.300 0.078 0.000 1.280 56 R HN 0.342 nan 8.270 nan 0.000 0.549 57 G N 2.064 110.929 108.800 0.109 0.000 2.462 57 G HA2 -0.150 3.810 3.960 0.000 0.000 0.685 57 G HA3 -0.150 3.810 3.960 0.000 0.000 0.685 57 G C -3.110 171.863 174.900 0.122 0.000 1.295 57 G CA -1.201 43.962 45.100 0.105 0.000 0.941 57 G HN -0.121 nan 8.290 nan 0.000 0.554 58 P HA 0.583 nan 4.420 nan 0.000 0.275 58 P C 0.129 177.414 177.300 -0.024 0.000 1.228 58 P CA -0.178 62.937 63.100 0.025 0.000 0.786 58 P CB 0.832 32.544 31.700 0.021 0.000 0.927 59 I N -1.733 118.811 120.570 -0.043 0.000 2.934 59 I HA 0.707 4.877 4.170 0.000 0.000 0.306 59 I C -0.959 175.100 176.117 -0.097 0.000 1.110 59 I CA -1.413 59.836 61.300 -0.085 0.000 1.019 59 I CB 3.055 41.065 38.000 0.016 0.000 1.227 59 I HN 0.147 nan 8.210 nan 0.000 0.434 60 K N 3.458 123.737 120.400 -0.202 0.000 2.471 60 K HA 0.519 4.839 4.320 0.000 0.000 0.252 60 K C -2.147 174.403 176.600 -0.083 0.000 0.938 60 K CA -0.496 55.737 56.287 -0.090 0.000 0.796 60 K CB 1.673 34.113 32.500 -0.100 0.000 1.161 60 K HN 0.587 nan 8.250 nan 0.000 0.425 61 F N 2.883 122.987 119.950 0.256 0.000 2.371 61 F HA 0.305 4.832 4.527 0.001 0.000 0.363 61 F C 0.096 176.035 175.800 0.230 0.000 1.122 61 F CA -0.596 57.604 58.000 0.334 0.000 1.129 61 F CB 1.088 40.352 39.000 0.441 0.000 1.173 61 F HN 0.471 nan 8.300 nan 0.000 0.489 62 N N 2.715 121.647 118.700 0.387 0.000 2.439 62 N HA 0.286 5.026 4.740 0.000 0.000 0.243 62 N C -1.063 174.734 175.510 0.478 0.000 1.088 62 N CA -0.304 52.949 53.050 0.337 0.000 0.940 62 N CB 0.913 39.580 38.487 0.301 0.000 1.180 62 N HN 0.215 nan 8.380 nan 0.000 0.505 63 V N 2.790 122.951 119.914 0.413 0.000 2.406 63 V HA 0.147 4.267 4.120 0.000 0.000 0.272 63 V C -0.339 176.015 176.094 0.432 0.000 1.043 63 V CA -0.599 61.961 62.300 0.434 0.000 0.915 63 V CB 0.000 32.033 31.823 0.349 0.000 0.988 63 V HN 0.631 nan 8.190 nan 0.000 0.466 64 W N 3.437 124.811 121.300 0.124 0.000 2.387 64 W HA 0.435 5.094 4.660 -0.002 0.000 0.310 64 W C 0.135 176.790 176.519 0.227 0.000 1.181 64 W CA -0.732 56.666 57.345 0.088 0.000 1.333 64 W CB 0.532 29.861 29.460 -0.219 0.000 1.286 64 W HN 0.523 nan 8.180 nan 0.000 0.455 65 D N 2.375 122.998 120.400 0.372 0.000 2.256 65 D HA 0.226 4.866 4.640 0.000 0.000 0.240 65 D C 0.235 176.706 176.300 0.286 0.000 1.062 65 D CA -0.305 53.876 54.000 0.300 0.000 0.832 65 D CB 1.114 42.042 40.800 0.214 0.000 1.135 65 D HN 0.220 nan 8.370 nan 0.000 0.484 66 T N 0.686 115.372 114.554 0.220 0.000 2.900 66 T HA 0.327 4.677 4.350 0.000 0.000 0.307 66 T C 1.049 175.823 174.700 0.124 0.000 1.065 66 T CA -0.385 61.793 62.100 0.130 0.000 1.105 66 T CB 1.366 70.221 68.868 -0.022 0.000 0.979 66 T HN 0.347 nan 8.240 nan 0.000 0.544 67 A N 2.012 124.905 122.820 0.123 0.000 2.346 67 A HA 0.605 4.925 4.320 0.000 0.000 0.242 67 A C 1.392 179.029 177.584 0.088 0.000 1.323 67 A CA 0.187 52.299 52.037 0.125 0.000 0.940 67 A CB -1.639 17.461 19.000 0.165 0.000 0.943 67 A HN 2.108 nan 8.150 nan 0.000 0.501 76 R N 0.114 120.649 120.500 0.059 0.000 2.543 76 R HA 0.242 4.582 4.340 0.000 0.000 0.268 76 R C -0.043 176.383 176.300 0.210 0.000 1.067 76 R CA -0.885 55.295 56.100 0.133 0.000 1.142 76 R CB 0.874 31.240 30.300 0.109 0.000 1.110 76 R HN 0.519 nan 8.270 nan 0.000 0.549 77 D N 1.138 121.659 120.400 0.203 0.000 2.116 77 D HA -0.143 4.497 4.640 0.000 0.000 0.193 77 D C 1.864 178.263 176.300 0.164 0.000 0.998 77 D CA 1.869 55.995 54.000 0.209 0.000 0.836 77 D CB -0.475 40.402 40.800 0.128 0.000 0.951 77 D HN 0.834 nan 8.370 nan 0.000 0.449 78 G N -0.808 108.073 108.800 0.134 0.000 2.479 78 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 78 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 78 G C 1.539 176.503 174.900 0.106 0.000 1.115 78 G CA 0.686 45.854 45.100 0.114 0.000 0.757 78 G HN 0.343 nan 8.290 nan 0.000 0.560 79 Y N 0.046 120.347 120.300 0.002 0.000 2.184 79 Y HA -0.031 4.519 4.550 0.001 0.000 0.290 79 Y C 2.345 178.053 175.900 -0.320 0.000 1.129 79 Y CA 1.286 59.336 58.100 -0.084 0.000 1.144 79 Y CB -0.010 38.346 38.460 -0.172 0.000 0.995 79 Y HN 0.209 nan 8.280 nan 0.000 0.513 80 Y N -0.256 120.062 120.300 0.031 0.000 2.420 80 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 80 Y C 0.892 176.663 175.900 -0.214 0.000 1.119 80 Y CA -0.222 57.830 58.100 -0.079 0.000 1.229 80 Y CB -0.491 38.019 38.460 0.084 0.000 1.026 80 Y HN -0.006 nan 8.280 nan 0.000 0.554 81 I N 1.801 122.346 120.570 -0.042 0.000 2.826 81 I HA -0.215 3.955 4.170 0.000 0.000 0.295 81 I C 0.774 176.800 176.117 -0.153 0.000 1.213 81 I CA 0.527 61.789 61.300 -0.063 0.000 1.436 81 I CB 0.012 37.993 38.000 -0.031 0.000 1.348 81 I HN 0.469 nan 8.210 nan 0.000 0.570 82 Q N 2.940 122.689 119.800 -0.084 0.000 2.460 82 Q HA -0.233 4.107 4.340 0.000 0.000 0.248 82 Q C 0.262 176.199 176.000 -0.107 0.000 0.847 82 Q CA 0.694 56.450 55.803 -0.077 0.000 1.214 82 Q CB -1.914 26.783 28.738 -0.068 0.000 1.523 82 Q HN 0.875 nan 8.270 nan 0.000 0.602 83 A N 0.437 123.179 122.820 -0.130 0.000 2.445 83 A HA 0.175 4.495 4.320 0.000 0.000 0.242 83 A C 0.859 178.439 177.584 -0.007 0.000 1.075 83 A CA 0.504 52.474 52.037 -0.110 0.000 0.777 83 A CB 0.409 19.363 19.000 -0.077 0.000 1.013 83 A HN 0.399 nan 8.150 nan 0.000 0.493 84 Q N -0.483 119.346 119.800 0.049 0.000 2.280 84 Q HA 0.236 4.577 4.340 0.000 0.000 0.228 84 Q C -0.085 175.960 176.000 0.075 0.000 0.857 84 Q CA 0.585 56.440 55.803 0.086 0.000 0.939 84 Q CB 0.653 29.496 28.738 0.175 0.000 1.114 84 Q HN 0.987 nan 8.270 nan 0.000 0.514 85 C N -2.969 116.390 119.300 0.098 0.000 3.306 85 C HA 0.953 5.413 4.460 0.000 0.000 0.335 85 C C -1.382 173.673 174.990 0.109 0.000 1.382 85 C CA -1.059 58.020 59.018 0.103 0.000 1.254 85 C CB 1.074 28.885 27.740 0.118 0.000 1.555 85 C HN 0.163 nan 8.230 nan 0.000 0.463 86 A N 0.429 123.304 122.820 0.092 0.000 2.594 86 A HA 0.891 5.211 4.320 0.000 0.000 0.295 86 A C -1.576 176.021 177.584 0.022 0.000 1.071 86 A CA -0.526 51.561 52.037 0.083 0.000 0.685 86 A CB 1.054 20.122 19.000 0.114 0.000 1.285 86 A HN 1.098 nan 8.150 nan 0.000 0.405 87 I N 1.633 122.197 120.570 -0.010 0.000 2.436 87 I HA 0.406 4.576 4.170 0.000 0.000 0.289 87 I C -0.860 175.221 176.117 -0.059 0.000 1.010 87 I CA -0.353 60.893 61.300 -0.090 0.000 1.098 87 I CB 1.758 39.636 38.000 -0.203 0.000 1.266 87 I HN 0.488 nan 8.210 nan 0.000 0.434 88 I N 6.513 127.061 120.570 -0.038 0.000 2.321 88 I HA 0.406 4.576 4.170 0.000 0.000 0.291 88 I C -0.215 175.867 176.117 -0.057 0.000 0.998 88 I CA -0.361 60.916 61.300 -0.038 0.000 1.227 88 I CB 1.616 39.662 38.000 0.076 0.000 1.368 88 I HN 0.540 nan 8.210 nan 0.000 0.466 89 M N 8.063 127.582 119.600 -0.136 0.000 2.364 89 M HA 0.571 5.051 4.480 0.000 0.000 0.334 89 M C -1.225 175.085 176.300 0.015 0.000 1.107 89 M CA -0.435 54.776 55.300 -0.148 0.000 0.988 89 M CB 1.378 33.833 32.600 -0.242 0.000 1.673 89 M HN 0.521 nan 8.290 nan 0.000 0.441 90 F N 0.829 120.749 119.950 -0.050 0.000 2.679 90 F HA 0.789 5.316 4.527 -0.000 0.000 0.341 90 F C -1.356 174.450 175.800 0.010 0.000 1.095 90 F CA -1.209 56.797 58.000 0.010 0.000 1.004 90 F CB 0.766 39.828 39.000 0.104 0.000 1.388 90 F HN 0.457 nan 8.300 nan 0.000 0.505 91 D N 0.747 121.241 120.400 0.157 0.000 2.408 91 D HA 0.277 4.918 4.640 0.000 0.000 0.243 91 D C 0.663 177.047 176.300 0.140 0.000 1.075 91 D CA -0.592 53.428 54.000 0.034 0.000 0.832 91 D CB 2.058 42.902 40.800 0.073 0.000 1.162 91 D HN 0.664 nan 8.370 nan 0.000 0.515 92 V N 2.063 121.981 119.914 0.007 0.000 3.305 92 V HA -0.021 4.099 4.120 0.000 0.000 0.269 92 V C 1.423 177.554 176.094 0.063 0.000 1.157 92 V CA 1.799 64.145 62.300 0.076 0.000 1.157 92 V CB -1.234 30.564 31.823 -0.040 0.000 0.772 92 V HN 0.681 nan 8.190 nan 0.000 0.498 93 T N -3.389 111.200 114.554 0.058 0.000 3.086 93 T HA 0.228 4.579 4.350 0.000 0.000 0.250 93 T C 0.825 175.566 174.700 0.068 0.000 1.074 93 T CA 0.641 62.773 62.100 0.052 0.000 0.988 93 T CB 0.023 68.917 68.868 0.042 0.000 0.988 93 T HN 0.507 nan 8.240 nan 0.000 0.530 94 S N 0.386 116.147 115.700 0.101 0.000 2.745 94 S HA 0.409 4.879 4.470 0.000 0.000 0.283 94 S C 1.006 175.684 174.600 0.130 0.000 1.170 94 S CA -0.913 57.349 58.200 0.103 0.000 1.119 94 S CB 0.649 63.910 63.200 0.101 0.000 1.035 94 S HN 0.357 nan 8.310 nan 0.000 0.483 95 R N 2.203 122.759 120.500 0.094 0.000 2.117 95 R HA -0.084 4.256 4.340 0.000 0.000 0.243 95 R C 2.037 178.396 176.300 0.099 0.000 1.143 95 R CA 1.544 57.700 56.100 0.094 0.000 0.968 95 R CB -0.549 29.786 30.300 0.058 0.000 0.863 95 R HN 0.552 nan 8.270 nan 0.000 0.444 96 V N 1.575 121.534 119.914 0.076 0.000 2.490 96 V HA -0.238 3.882 4.120 0.000 0.000 0.250 96 V C 2.412 178.546 176.094 0.067 0.000 1.061 96 V CA 2.507 64.839 62.300 0.054 0.000 1.064 96 V CB -0.435 31.415 31.823 0.045 0.000 0.670 96 V HN 0.613 nan 8.190 nan 0.000 0.461 97 T N -2.658 111.970 114.554 0.124 0.000 2.867 97 T HA -0.254 4.096 4.350 0.000 0.000 0.268 97 T C 1.856 176.633 174.700 0.129 0.000 1.057 97 T CA 1.831 64.034 62.100 0.172 0.000 1.136 97 T CB -0.651 68.356 68.868 0.232 0.000 0.874 97 T HN 0.606 nan 8.240 nan 0.000 0.466 98 Y N 2.292 122.537 120.300 -0.091 0.000 2.220 98 Y HA 0.145 4.695 4.550 0.000 0.000 0.291 98 Y C 2.325 178.042 175.900 -0.304 0.000 1.129 98 Y CA 1.119 58.945 58.100 -0.456 0.000 1.161 98 Y CB -0.235 37.844 38.460 -0.635 0.000 0.997 98 Y HN 0.107 nan 8.280 nan 0.000 0.522 99 K N -0.120 120.137 120.400 -0.240 0.000 2.211 99 K HA -0.169 4.151 4.320 0.000 0.000 0.204 99 K C 1.380 177.815 176.600 -0.276 0.000 1.047 99 K CA 1.265 57.391 56.287 -0.267 0.000 0.935 99 K CB -0.168 32.272 32.500 -0.100 0.000 0.728 99 K HN 0.321 nan 8.250 nan 0.000 0.452 100 N N 0.501 119.093 118.700 -0.180 0.000 2.463 100 N HA -0.041 4.700 4.740 0.000 0.000 0.181 100 N C 1.561 177.007 175.510 -0.107 0.000 1.078 100 N CA 0.298 53.279 53.050 -0.115 0.000 0.902 100 N CB 0.135 38.642 38.487 0.032 0.000 0.970 100 N HN -0.075 nan 8.380 nan 0.000 0.451 101 V N 2.168 121.919 119.914 -0.273 0.000 2.282 101 V HA -0.195 3.925 4.120 0.000 0.000 0.249 101 V C -0.649 175.133 176.094 -0.521 0.000 1.057 101 V CA 1.898 63.983 62.300 -0.358 0.000 1.032 101 V CB -1.291 30.107 31.823 -0.708 0.000 0.645 101 V HN 0.217 nan 8.190 nan 0.000 0.447 102 P HA -0.082 nan 4.420 nan 0.000 0.218 102 P C 1.250 178.461 177.300 -0.149 0.000 1.149 102 P CA 1.202 64.031 63.100 -0.451 0.000 0.817 102 P CB -0.135 31.414 31.700 -0.252 0.000 0.785 103 N N -1.472 117.108 118.700 -0.199 0.000 2.142 103 N HA -0.144 4.596 4.740 0.000 0.000 0.186 103 N C 1.643 177.024 175.510 -0.216 0.000 1.023 103 N CA 1.167 54.078 53.050 -0.233 0.000 0.852 103 N CB -0.930 37.339 38.487 -0.364 0.000 0.998 103 N HN 0.316 nan 8.380 nan 0.000 0.424 104 W N 1.094 122.355 121.300 -0.064 0.000 2.388 104 W HA -0.061 4.599 4.660 -0.000 0.000 0.294 104 W C 2.569 179.094 176.519 0.009 0.000 1.212 104 W CA 0.737 58.077 57.345 -0.008 0.000 1.271 104 W CB -0.567 28.895 29.460 0.003 0.000 1.126 104 W HN 0.295 nan 8.180 nan 0.000 0.535 105 H N 0.867 120.018 119.070 0.135 0.000 2.321 105 H HA -0.136 4.420 4.556 0.001 0.000 0.300 105 H C 2.329 177.703 175.328 0.077 0.000 1.087 105 H CA 2.037 58.166 56.048 0.136 0.000 1.319 105 H CB -0.160 29.747 29.762 0.242 0.000 1.379 105 H HN 0.091 nan 8.280 nan 0.000 0.501 106 R N 0.264 120.845 120.500 0.133 0.000 2.096 106 R HA -0.150 4.190 4.340 0.000 0.000 0.240 106 R C 1.849 178.098 176.300 -0.085 0.000 1.139 106 R CA 2.194 58.311 56.100 0.029 0.000 0.952 106 R CB -0.057 30.249 30.300 0.011 0.000 0.854 106 R HN 0.364 nan 8.270 nan 0.000 0.436 107 D N 0.362 120.705 120.400 -0.094 0.000 2.117 107 D HA -0.161 4.479 4.640 0.000 0.000 0.197 107 D C 1.992 178.084 176.300 -0.346 0.000 0.987 107 D CA 0.997 54.902 54.000 -0.158 0.000 0.829 107 D CB -0.194 40.562 40.800 -0.072 0.000 0.961 107 D HN 0.269 nan 8.370 nan 0.000 0.460 108 L N 0.324 121.363 121.223 -0.306 0.000 1.994 108 L HA -0.162 4.178 4.340 0.000 0.000 0.208 108 L C 2.520 179.190 176.870 -0.334 0.000 1.071 108 L CA 0.777 55.375 54.840 -0.404 0.000 0.745 108 L CB -0.303 41.646 42.059 -0.183 0.000 0.892 108 L HN -0.056 nan 8.230 nan 0.000 0.431 109 V N -0.317 119.413 119.914 -0.305 0.000 2.490 109 V HA -0.301 3.819 4.120 0.000 0.000 0.250 109 V C 2.601 178.603 176.094 -0.155 0.000 1.061 109 V CA 1.769 63.933 62.300 -0.226 0.000 1.064 109 V CB -0.736 30.951 31.823 -0.227 0.000 0.670 109 V HN 0.448 nan 8.190 nan 0.000 0.461 110 R N -0.187 120.216 120.500 -0.162 0.000 2.091 110 R HA -0.145 4.195 4.340 0.000 0.000 0.238 110 R C 1.978 178.209 176.300 -0.115 0.000 1.136 110 R CA 1.952 57.982 56.100 -0.118 0.000 0.959 110 R CB -0.117 30.116 30.300 -0.111 0.000 0.856 110 R HN 0.430 nan 8.270 nan 0.000 0.437 111 V N -0.995 118.813 119.914 -0.177 0.000 3.125 111 V HA 0.023 4.143 4.120 0.000 0.000 0.249 111 V C 0.315 176.353 176.094 -0.093 0.000 1.113 111 V CA 0.511 62.737 62.300 -0.124 0.000 1.106 111 V CB 0.942 32.678 31.823 -0.146 0.000 0.768 111 V HN 0.364 nan 8.190 nan 0.000 0.468 112 C N 1.730 120.954 119.300 -0.126 0.000 3.188 112 C HA 0.293 4.753 4.460 0.000 0.000 0.230 112 C C 1.811 176.757 174.990 -0.074 0.000 1.239 112 C CA -0.996 57.977 59.018 -0.076 0.000 1.494 112 C CB -0.361 27.344 27.740 -0.059 0.000 1.798 112 C HN 0.713 nan 8.230 nan 0.000 0.458 113 E N 1.147 121.314 120.200 -0.054 0.000 2.118 113 E HA -0.224 4.126 4.350 0.000 0.000 0.195 113 E C 0.726 177.309 176.600 -0.028 0.000 0.992 113 E CA 1.633 58.005 56.400 -0.048 0.000 0.804 113 E CB -0.057 29.625 29.700 -0.030 0.000 0.741 113 E HN 0.794 nan 8.360 nan 0.000 0.458 114 N N 0.663 119.358 118.700 -0.010 0.000 2.170 114 N HA 0.217 4.957 4.740 0.000 0.000 0.222 114 N C 0.006 175.533 175.510 0.028 0.000 1.218 114 N CA -0.328 52.730 53.050 0.013 0.000 0.889 114 N CB 0.672 39.167 38.487 0.014 0.000 1.083 114 N HN 0.259 nan 8.380 nan 0.000 0.520 115 I N -0.864 119.719 120.570 0.022 0.000 2.836 115 I HA 0.325 4.495 4.170 0.000 0.000 0.285 115 I C -2.298 173.867 176.117 0.080 0.000 1.174 115 I CA -1.807 59.518 61.300 0.041 0.000 1.405 115 I CB 0.055 38.077 38.000 0.036 0.000 1.385 115 I HN -0.240 nan 8.210 nan 0.000 0.594 116 P HA 0.384 nan 4.420 nan 0.000 0.271 116 P C -0.815 176.607 177.300 0.203 0.000 1.216 116 P CA 0.208 63.431 63.100 0.204 0.000 0.771 116 P CB 0.607 32.427 31.700 0.200 0.000 0.864 117 I N 2.152 122.850 120.570 0.212 0.000 2.533 117 I HA 0.321 4.491 4.170 0.000 0.000 0.290 117 I C -0.548 175.564 176.117 -0.008 0.000 1.056 117 I CA -1.109 60.264 61.300 0.122 0.000 1.057 117 I CB 2.405 40.504 38.000 0.165 0.000 1.240 117 I HN -0.040 nan 8.210 nan 0.000 0.423 118 V N 5.979 125.848 119.914 -0.074 0.000 2.483 118 V HA 0.411 4.531 4.120 0.000 0.000 0.295 118 V C -0.397 175.624 176.094 -0.121 0.000 1.035 118 V CA -0.734 61.432 62.300 -0.223 0.000 0.896 118 V CB 2.110 33.785 31.823 -0.247 0.000 0.986 118 V HN 0.421 nan 8.190 nan 0.000 0.447 119 L N 5.054 126.220 121.223 -0.096 0.000 2.295 119 L HA 0.631 4.972 4.340 0.000 0.000 0.285 119 L C -0.564 176.246 176.870 -0.100 0.000 1.035 119 L CA 0.319 55.198 54.840 0.066 0.000 0.806 119 L CB 0.967 43.216 42.059 0.316 0.000 1.214 119 L HN 0.778 nan 8.230 nan 0.000 0.426 120 C N 3.842 123.053 119.300 -0.147 0.000 2.364 120 C HA 0.737 5.197 4.460 0.000 0.000 0.324 120 C C 0.608 175.269 174.990 -0.549 0.000 1.234 120 C CA -0.898 57.862 59.018 -0.431 0.000 1.417 120 C CB 0.816 28.240 27.740 -0.527 0.000 2.101 120 C HN 0.993 nan 8.230 nan 0.000 0.466 121 G N 3.031 111.439 108.800 -0.654 0.000 2.404 121 G HA2 0.395 4.355 3.960 0.000 0.000 0.316 121 G HA3 0.395 4.355 3.960 0.000 0.000 0.316 121 G C -0.426 174.142 174.900 -0.554 0.000 1.074 121 G CA 0.024 44.473 45.100 -1.085 0.000 0.989 121 G HN 0.724 nan 8.290 nan 0.000 0.430 122 N N 1.268 119.667 118.700 -0.502 0.000 2.458 122 N HA 0.295 5.035 4.740 0.000 0.000 0.271 122 N C 0.683 176.116 175.510 -0.127 0.000 1.210 122 N CA -0.475 52.427 53.050 -0.247 0.000 0.978 122 N CB 0.502 38.861 38.487 -0.213 0.000 1.206 122 N HN 0.529 nan 8.380 nan 0.000 0.536 123 K N -0.997 119.385 120.400 -0.031 0.000 3.291 123 K HA -0.121 4.199 4.320 0.000 0.000 0.290 123 K C 0.655 177.269 176.600 0.024 0.000 1.235 123 K CA 0.743 57.037 56.287 0.012 0.000 0.848 123 K CB -2.508 29.996 32.500 0.006 0.000 1.295 123 K HN 0.419 nan 8.250 nan 0.000 0.497 124 V N -1.280 118.657 119.914 0.039 0.000 3.444 124 V HA -0.148 3.972 4.120 0.000 0.000 0.271 124 V C 1.964 178.138 176.094 0.134 0.000 1.188 124 V CA 1.738 64.080 62.300 0.069 0.000 1.168 124 V CB -0.316 31.557 31.823 0.082 0.000 0.810 124 V HN 0.379 nan 8.190 nan 0.000 0.500 125 D N 1.039 121.486 120.400 0.078 0.000 2.269 125 D HA -0.073 4.567 4.640 0.000 0.000 0.208 125 D C 0.919 177.254 176.300 0.060 0.000 0.963 125 D CA 0.357 54.386 54.000 0.049 0.000 0.864 125 D CB -0.140 40.683 40.800 0.039 0.000 0.936 125 D HN 0.551 nan 8.370 nan 0.000 0.505 126 I N 1.715 122.326 120.570 0.069 0.000 2.436 126 I HA -0.030 4.141 4.170 0.000 0.000 0.289 126 I C 1.711 177.879 176.117 0.085 0.000 1.083 126 I CA -0.440 60.897 61.300 0.061 0.000 1.372 126 I CB 1.325 39.355 38.000 0.049 0.000 1.408 126 I HN -0.196 nan 8.210 nan 0.000 0.516 127 K N 4.657 125.097 120.400 0.066 0.000 2.089 127 K HA -0.236 4.084 4.320 0.000 0.000 0.210 127 K C 0.880 177.533 176.600 0.088 0.000 1.048 127 K CA 1.680 58.010 56.287 0.072 0.000 0.926 127 K CB -0.050 32.471 32.500 0.036 0.000 0.714 127 K HN 0.514 nan 8.250 nan 0.000 0.448 128 D N 0.987 121.425 120.400 0.064 0.000 2.608 128 D HA 0.020 4.660 4.640 0.000 0.000 0.224 128 D C -0.842 175.491 176.300 0.055 0.000 1.123 128 D CA -0.098 53.936 54.000 0.056 0.000 1.030 128 D CB -0.261 40.562 40.800 0.040 0.000 1.093 128 D HN 0.175 nan 8.370 nan 0.000 0.497 129 R N 2.025 122.567 120.500 0.070 0.000 2.389 129 R HA 0.103 4.443 4.340 0.000 0.000 0.295 129 R C 0.964 177.271 176.300 0.013 0.000 1.075 129 R CA -0.314 55.804 56.100 0.030 0.000 1.005 129 R CB 0.677 30.975 30.300 -0.004 0.000 0.987 129 R HN 0.012 nan 8.270 nan 0.000 0.452 130 K N 2.822 123.226 120.400 0.006 0.000 2.214 130 K HA 0.102 4.422 4.320 0.000 0.000 0.201 130 K C 0.197 176.784 176.600 -0.022 0.000 1.049 130 K CA 0.593 56.883 56.287 0.005 0.000 0.978 130 K CB 0.460 32.973 32.500 0.023 0.000 0.842 130 K HN 0.341 nan 8.250 nan 0.000 0.474 131 V N 4.101 123.998 119.914 -0.029 0.000 2.304 131 V HA 0.174 4.294 4.120 0.000 0.000 0.262 131 V C 0.113 176.128 176.094 -0.132 0.000 1.061 131 V CA -0.477 61.768 62.300 -0.091 0.000 0.872 131 V CB 0.468 32.264 31.823 -0.045 0.000 1.077 131 V HN 0.098 nan 8.190 nan 0.000 0.480 132 K N 2.552 122.865 120.400 -0.146 0.000 2.132 132 K HA 0.665 4.985 4.320 0.000 0.000 0.241 132 K C 1.478 177.976 176.600 -0.170 0.000 1.000 132 K CA -0.127 56.072 56.287 -0.147 0.000 0.911 132 K CB 1.233 33.686 32.500 -0.078 0.000 1.093 132 K HN 0.482 nan 8.250 nan 0.000 0.460 133 A N 1.285 124.024 122.820 -0.135 0.000 1.948 133 A HA -0.201 4.119 4.320 0.000 0.000 0.220 133 A C 1.682 179.191 177.584 -0.125 0.000 1.177 133 A CA 1.617 53.576 52.037 -0.130 0.000 0.636 133 A CB -0.330 18.638 19.000 -0.052 0.000 0.815 133 A HN 0.536 nan 8.150 nan 0.000 0.449 134 K N 0.238 120.582 120.400 -0.092 0.000 2.209 134 K HA -0.016 4.304 4.320 0.000 0.000 0.204 134 K C 1.877 178.417 176.600 -0.100 0.000 1.048 134 K CA 1.387 57.627 56.287 -0.078 0.000 0.940 134 K CB -0.386 32.083 32.500 -0.052 0.000 0.729 134 K HN 0.487 nan 8.250 nan 0.000 0.451 135 S N 0.350 115.959 115.700 -0.153 0.000 2.503 135 S HA 0.193 4.663 4.470 0.000 0.000 0.217 135 S C 0.850 175.275 174.600 -0.292 0.000 0.999 135 S CA -0.188 57.901 58.200 -0.186 0.000 0.914 135 S CB 0.287 63.360 63.200 -0.211 0.000 0.782 135 S HN 0.148 nan 8.310 nan 0.000 0.520 136 I N 2.058 122.420 120.570 -0.347 0.000 2.311 136 I HA 0.152 4.322 4.170 0.000 0.000 0.297 136 I C 0.641 176.741 176.117 -0.028 0.000 1.131 136 I CA 0.054 61.119 61.300 -0.391 0.000 1.289 136 I CB 0.936 38.581 38.000 -0.592 0.000 1.446 136 I HN -0.000 nan 8.210 nan 0.000 0.524 137 V N 6.578 126.566 119.914 0.123 0.000 3.451 137 V HA 0.019 4.139 4.120 0.000 0.000 0.288 137 V C 1.283 177.394 176.094 0.028 0.000 1.502 137 V CA 0.195 62.510 62.300 0.024 0.000 1.026 137 V CB 0.228 32.039 31.823 -0.019 0.000 0.840 137 V HN 0.712 nan 8.190 nan 0.000 0.437 138 F N 1.914 121.923 119.950 0.098 0.000 2.161 138 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 138 F C 2.482 178.251 175.800 -0.053 0.000 1.089 138 F CA 2.548 60.531 58.000 -0.028 0.000 1.282 138 F CB -0.128 38.814 39.000 -0.098 0.000 1.010 138 F HN 0.610 nan 8.300 nan 0.000 0.485 139 H N -0.192 118.859 119.070 -0.032 0.000 2.423 139 H HA -0.038 4.518 4.556 -0.000 0.000 0.297 139 H C 2.133 177.339 175.328 -0.203 0.000 1.075 139 H CA 1.408 57.381 56.048 -0.124 0.000 1.342 139 H CB -0.899 28.860 29.762 -0.005 0.000 1.395 139 H HN 0.299 nan 8.280 nan 0.000 0.530 140 R N 1.042 121.030 120.500 -0.855 0.000 2.066 140 R HA -0.030 4.311 4.340 0.000 0.000 0.232 140 R C 2.491 178.565 176.300 -0.377 0.000 1.131 140 R CA 1.238 56.986 56.100 -0.586 0.000 0.955 140 R CB 0.005 29.977 30.300 -0.547 0.000 0.851 140 R HN 0.364 nan 8.270 nan 0.000 0.432 141 K N 0.537 120.702 120.400 -0.392 0.000 2.152 141 K HA -0.136 4.185 4.320 0.000 0.000 0.206 141 K C 1.319 177.678 176.600 -0.401 0.000 1.048 141 K CA 1.206 57.277 56.287 -0.361 0.000 0.933 141 K CB 0.072 32.347 32.500 -0.376 0.000 0.721 141 K HN 0.106 nan 8.250 nan 0.000 0.447 142 K N 0.084 120.178 120.400 -0.510 0.000 2.438 142 K HA 0.135 4.455 4.320 0.000 0.000 0.205 142 K C -0.635 175.825 176.600 -0.232 0.000 1.033 142 K CA -0.104 55.925 56.287 -0.430 0.000 1.089 142 K CB 0.445 32.515 32.500 -0.716 0.000 0.857 142 K HN 0.173 nan 8.250 nan 0.000 0.522 143 N N 1.709 120.287 118.700 -0.203 0.000 2.727 143 N HA -0.192 4.548 4.740 0.000 0.000 0.249 143 N C -0.832 174.648 175.510 -0.050 0.000 1.048 143 N CA 0.117 53.103 53.050 -0.106 0.000 0.714 143 N CB -1.043 37.410 38.487 -0.056 0.000 0.959 143 N HN 0.196 nan 8.380 nan 0.000 0.544 144 L N -0.386 120.793 121.223 -0.074 0.000 2.400 144 L HA 0.453 4.793 4.340 0.000 0.000 0.264 144 L C 0.721 177.494 176.870 -0.162 0.000 1.061 144 L CA -0.882 53.904 54.840 -0.089 0.000 0.799 144 L CB 0.881 42.925 42.059 -0.026 0.000 1.240 144 L HN 0.067 nan 8.230 nan 0.000 0.461 145 Q N 0.581 120.058 119.800 -0.539 0.000 2.235 145 Q HA 0.266 4.606 4.340 0.000 0.000 0.250 145 Q C -1.546 174.097 176.000 -0.595 0.000 0.909 145 Q CA -0.075 55.285 55.803 -0.738 0.000 0.910 145 Q CB 1.124 28.875 28.738 -1.645 0.000 1.223 145 Q HN 0.373 nan 8.270 nan 0.000 0.432 146 Y N 3.571 123.408 120.300 -0.772 0.000 2.429 146 Y HA 0.586 5.136 4.550 0.000 0.000 0.342 146 Y C -1.870 173.484 175.900 -0.910 0.000 1.004 146 Y CA -0.856 56.792 58.100 -0.754 0.000 1.075 146 Y CB 1.157 38.988 38.460 -1.049 0.000 1.214 146 Y HN 0.691 nan 8.280 nan 0.000 0.455 147 Y N 2.837 122.282 120.300 -1.425 0.000 2.457 147 Y HA 0.291 4.841 4.550 -0.000 0.000 0.343 147 Y C -0.578 174.562 175.900 -1.267 0.000 0.994 147 Y CA -1.386 56.075 58.100 -1.065 0.000 1.031 147 Y CB 1.389 39.489 38.460 -0.601 0.000 1.246 147 Y HN 0.569 nan 8.280 nan 0.000 0.449 148 D N 3.612 123.756 120.400 -0.427 0.000 2.389 148 D HA 0.404 5.044 4.640 0.000 0.000 0.247 148 D C -0.246 176.013 176.300 -0.068 0.000 1.128 148 D CA 0.454 54.388 54.000 -0.109 0.000 0.884 148 D CB 0.668 41.591 40.800 0.205 0.000 1.194 148 D HN 0.560 nan 8.370 nan 0.000 0.441 149 I N -2.079 118.460 120.570 -0.052 0.000 2.969 149 I HA 0.573 4.743 4.170 0.000 0.000 0.307 149 I C -0.787 175.435 176.117 0.175 0.000 1.149 149 I CA -0.912 60.410 61.300 0.036 0.000 1.008 149 I CB 2.452 40.365 38.000 -0.144 0.000 1.232 149 I HN 0.139 nan 8.210 nan 0.000 0.435 150 S N 2.703 118.585 115.700 0.303 0.000 2.774 150 S HA 0.675 5.145 4.470 0.000 0.000 0.297 150 S C 0.635 175.402 174.600 0.277 0.000 1.143 150 S CA 0.056 58.398 58.200 0.237 0.000 1.090 150 S CB 1.398 64.730 63.200 0.221 0.000 1.019 150 S HN 0.999 nan 8.310 nan 0.000 0.482 151 A N 5.574 128.560 122.820 0.276 0.000 1.883 151 A HA -0.057 4.263 4.320 0.000 0.000 0.217 151 A C 2.099 179.810 177.584 0.211 0.000 1.186 151 A CA 1.255 53.505 52.037 0.354 0.000 0.624 151 A CB -0.399 18.816 19.000 0.358 0.000 0.822 151 A HN 0.741 nan 8.150 nan 0.000 0.444 152 K N 0.414 120.904 120.400 0.150 0.000 2.362 152 K HA -0.064 4.256 4.320 0.000 0.000 0.200 152 K C 1.729 178.382 176.600 0.087 0.000 1.046 152 K CA 1.415 57.760 56.287 0.097 0.000 0.952 152 K CB -0.255 32.290 32.500 0.075 0.000 0.753 152 K HN 0.684 nan 8.250 nan 0.000 0.466 153 S N -0.215 115.558 115.700 0.122 0.000 2.559 153 S HA 0.095 4.565 4.470 0.000 0.000 0.226 153 S C 0.297 174.985 174.600 0.146 0.000 1.000 153 S CA -0.400 57.868 58.200 0.114 0.000 0.948 153 S CB 0.077 63.344 63.200 0.111 0.000 0.870 153 S HN 0.139 nan 8.310 nan 0.000 0.497 154 N N 0.148 118.950 118.700 0.169 0.000 2.778 154 N HA -0.213 4.527 4.740 0.000 0.000 0.249 154 N C -0.421 175.263 175.510 0.290 0.000 1.069 154 N CA 1.040 54.205 53.050 0.192 0.000 0.831 154 N CB -2.071 36.450 38.487 0.056 0.000 1.142 154 N HN 0.737 nan 8.380 nan 0.000 0.573 155 Y N 2.417 122.817 120.300 0.167 0.000 2.632 155 Y HA 0.115 4.665 4.550 0.000 0.000 0.329 155 Y C 1.032 177.032 175.900 0.167 0.000 1.174 155 Y CA 0.157 58.344 58.100 0.145 0.000 1.469 155 Y CB 0.104 38.633 38.460 0.114 0.000 1.242 155 Y HN 0.139 nan 8.280 nan 0.000 0.540 156 N N 3.972 122.458 118.700 -0.357 0.000 2.708 156 N HA -0.340 4.400 4.740 0.000 0.000 0.251 156 N C 0.685 176.171 175.510 -0.040 0.000 1.123 156 N CA 1.326 54.163 53.050 -0.354 0.000 0.739 156 N CB -1.899 36.210 38.487 -0.630 0.000 1.113 156 N HN 0.820 nan 8.380 nan 0.000 0.561 157 F N 2.088 122.083 119.950 0.074 0.000 2.091 157 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 157 F C 2.375 178.376 175.800 0.336 0.000 1.103 157 F CA 2.351 60.506 58.000 0.258 0.000 1.228 157 F CB 0.083 39.177 39.000 0.157 0.000 0.984 157 F HN 0.245 nan 8.300 nan 0.000 0.477 158 E N 0.810 121.205 120.200 0.325 0.000 2.347 158 E HA -0.169 4.181 4.350 0.000 0.000 0.196 158 E C 1.755 178.432 176.600 0.128 0.000 1.008 158 E CA 0.890 57.520 56.400 0.382 0.000 0.852 158 E CB -0.607 29.405 29.700 0.521 0.000 0.783 158 E HN 0.490 nan 8.360 nan 0.000 0.505 159 K N 0.660 120.941 120.400 -0.199 0.000 2.025 159 K HA -0.044 4.276 4.320 0.000 0.000 0.207 159 K C -0.490 175.771 176.600 -0.564 0.000 1.049 159 K CA 1.417 57.358 56.287 -0.577 0.000 0.933 159 K CB -0.907 30.871 32.500 -1.203 0.000 0.714 159 K HN 0.205 nan 8.250 nan 0.000 0.438 160 P HA -0.129 nan 4.420 nan 0.000 0.216 160 P C 1.145 178.212 177.300 -0.388 0.000 1.153 160 P CA 1.309 64.170 63.100 -0.399 0.000 0.848 160 P CB -0.092 31.230 31.700 -0.630 0.000 0.787 161 F N -1.082 118.675 119.950 -0.322 0.000 2.186 161 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 161 F C 2.268 177.980 175.800 -0.145 0.000 1.090 161 F CA 0.757 58.448 58.000 -0.514 0.000 1.307 161 F CB -1.521 36.953 39.000 -0.877 0.000 1.019 161 F HN -0.168 nan 8.300 nan 0.000 0.489 162 L N -0.891 120.351 121.223 0.033 0.000 2.046 162 L HA -0.185 4.155 4.340 0.000 0.000 0.208 162 L C 2.135 178.950 176.870 -0.091 0.000 1.077 162 L CA 1.662 56.325 54.840 -0.296 0.000 0.747 162 L CB -0.998 40.739 42.059 -0.537 0.000 0.896 162 L HN 0.318 nan 8.230 nan 0.000 0.432 163 W N -0.200 121.022 121.300 -0.130 0.000 2.355 163 W HA -0.197 4.463 4.660 0.000 0.000 0.309 163 W C 2.270 178.765 176.519 -0.040 0.000 1.206 163 W CA 1.982 59.301 57.345 -0.043 0.000 1.284 163 W CB -0.151 29.351 29.460 0.069 0.000 1.145 163 W HN 0.105 nan 8.180 nan 0.000 0.502 164 L N 0.316 121.683 121.223 0.240 0.000 2.046 164 L HA -0.214 4.126 4.340 0.000 0.000 0.208 164 L C 2.724 179.586 176.870 -0.013 0.000 1.077 164 L CA 1.425 56.335 54.840 0.116 0.000 0.747 164 L CB -1.422 40.704 42.059 0.112 0.000 0.896 164 L HN 0.096 nan 8.230 nan 0.000 0.432 165 A N 0.187 123.101 122.820 0.157 0.000 1.883 165 A HA -0.231 4.089 4.320 0.000 0.000 0.217 165 A C 2.379 179.914 177.584 -0.081 0.000 1.186 165 A CA 1.691 53.795 52.037 0.110 0.000 0.624 165 A CB -0.507 18.674 19.000 0.301 0.000 0.822 165 A HN 0.320 nan 8.150 nan 0.000 0.444 166 R N -0.852 119.541 120.500 -0.178 0.000 2.081 166 R HA -0.137 4.203 4.340 0.000 0.000 0.235 166 R C 2.311 178.417 176.300 -0.324 0.000 1.131 166 R CA 1.701 57.653 56.100 -0.246 0.000 0.960 166 R CB -0.195 29.920 30.300 -0.309 0.000 0.856 166 R HN 0.463 nan 8.270 nan 0.000 0.436 167 K N 0.985 121.085 120.400 -0.499 0.000 2.025 167 K HA -0.058 4.262 4.320 0.000 0.000 0.207 167 K C 1.856 178.291 176.600 -0.274 0.000 1.049 167 K CA 1.196 57.187 56.287 -0.494 0.000 0.933 167 K CB -0.221 31.819 32.500 -0.767 0.000 0.714 167 K HN 0.043 nan 8.250 nan 0.000 0.438 168 L N 0.159 121.224 121.223 -0.262 0.000 2.017 168 L HA -0.121 4.219 4.340 0.000 0.000 0.208 168 L C 2.222 179.039 176.870 -0.088 0.000 1.073 168 L CA 1.318 56.024 54.840 -0.224 0.000 0.745 168 L CB -0.296 41.434 42.059 -0.548 0.000 0.894 168 L HN 0.174 nan 8.230 nan 0.000 0.432 169 I N -0.792 119.743 120.570 -0.058 0.000 3.059 169 I HA 0.015 4.185 4.170 0.000 0.000 0.270 169 I C 1.328 177.430 176.117 -0.025 0.000 1.238 169 I CA 0.621 61.930 61.300 0.016 0.000 1.478 169 I CB -0.284 37.752 38.000 0.060 0.000 1.097 169 I HN 0.447 nan 8.210 nan 0.000 0.455 170 G N 2.075 110.829 108.800 -0.077 0.000 2.212 170 G HA2 -0.255 3.705 3.960 0.000 0.000 0.255 170 G HA3 -0.255 3.705 3.960 0.000 0.000 0.255 170 G C -0.302 174.558 174.900 -0.067 0.000 1.062 170 G CA 0.264 45.317 45.100 -0.079 0.000 0.815 170 G HN 0.414 nan 8.290 nan 0.000 0.497 171 D N -0.671 119.681 120.400 -0.079 0.000 2.402 171 D HA 0.512 5.152 4.640 0.000 0.000 0.252 171 D C -1.284 174.968 176.300 -0.080 0.000 1.294 171 D CA -2.044 51.921 54.000 -0.058 0.000 0.948 171 D CB 1.572 42.355 40.800 -0.028 0.000 1.202 171 D HN 0.018 nan 8.370 nan 0.000 0.561 172 P HA 0.049 nan 4.420 nan 0.000 0.230 172 P C 0.612 177.878 177.300 -0.057 0.000 1.158 172 P CA 0.497 63.550 63.100 -0.079 0.000 0.769 172 P CB 0.368 32.034 31.700 -0.056 0.000 0.807 173 N N -0.884 117.792 118.700 -0.039 0.000 2.280 173 N HA 0.068 4.808 4.740 0.000 0.000 0.192 173 N C 0.461 175.959 175.510 -0.020 0.000 1.109 173 N CA -0.170 52.866 53.050 -0.024 0.000 0.855 173 N CB 0.081 38.563 38.487 -0.008 0.000 0.974 173 N HN 0.230 nan 8.380 nan 0.000 0.482 174 L N 1.553 122.757 121.223 -0.033 0.000 2.525 174 L HA 0.006 4.346 4.340 0.000 0.000 0.278 174 L C -0.172 176.663 176.870 -0.058 0.000 1.218 174 L CA 0.621 55.450 54.840 -0.020 0.000 0.878 174 L CB 0.443 42.490 42.059 -0.019 0.000 1.127 174 L HN 0.054 nan 8.230 nan 0.000 0.492 175 E N 3.639 123.835 120.200 -0.006 0.000 2.367 175 E HA 0.359 4.709 4.350 0.000 0.000 0.273 175 E C -1.498 175.189 176.600 0.145 0.000 0.903 175 E CA -0.900 55.482 56.400 -0.029 0.000 0.764 175 E CB 1.722 31.439 29.700 0.029 0.000 1.252 175 E HN 0.298 nan 8.360 nan 0.000 0.446 176 F N 1.596 121.617 119.950 0.118 0.000 2.467 176 F HA 0.033 4.560 4.527 -0.000 0.000 0.362 176 F C 1.504 177.388 175.800 0.140 0.000 1.090 176 F CA -0.935 57.164 58.000 0.166 0.000 1.202 176 F CB 0.771 39.898 39.000 0.211 0.000 1.113 176 F HN 0.326 nan 8.300 nan 0.000 0.541 177 V N 0.632 120.749 119.914 0.338 0.000 3.406 177 V HA 0.559 4.679 4.120 0.000 0.000 0.263 177 V C 0.604 176.800 176.094 0.171 0.000 1.172 177 V CA 0.740 63.163 62.300 0.207 0.000 1.140 177 V CB -0.824 31.093 31.823 0.156 0.000 0.784 177 V HN 0.716 nan 8.190 nan 0.000 0.467 178 A N 0.140 123.082 122.820 0.204 0.000 2.589 178 A HA 0.759 5.079 4.320 0.000 0.000 0.296 178 A C -0.663 177.010 177.584 0.149 0.000 1.062 178 A CA -0.747 51.371 52.037 0.135 0.000 0.686 178 A CB 1.409 20.451 19.000 0.070 0.000 1.282 178 A HN 0.091 nan 8.150 nan 0.000 0.404 179 M N 2.977 122.643 119.600 0.110 0.000 2.233 179 M HA 0.284 4.764 4.480 0.000 0.000 0.350 179 M C -1.837 174.441 176.300 -0.036 0.000 1.176 179 M CA -1.679 53.674 55.300 0.088 0.000 1.150 179 M CB -0.045 32.604 32.600 0.082 0.000 1.530 179 M HN 0.582 nan 8.290 nan 0.000 0.459 180 P HA 0.190 nan 4.420 nan 0.000 0.270 180 P C -0.982 176.106 177.300 -0.354 0.000 1.223 180 P CA -0.420 62.457 63.100 -0.371 0.000 0.785 180 P CB 0.259 31.532 31.700 -0.711 0.000 0.923 181 A N 3.057 125.647 122.820 -0.383 0.000 2.484 181 A HA 0.340 4.660 4.320 0.000 0.000 0.268 181 A C 0.274 177.623 177.584 -0.391 0.000 1.114 181 A CA -0.139 51.715 52.037 -0.306 0.000 0.780 181 A CB -0.775 18.081 19.000 -0.240 0.000 1.061 181 A HN 0.487 nan 8.150 nan 0.000 0.505 182 L N 2.193 123.226 121.223 -0.317 0.000 2.334 182 L HA 0.611 4.951 4.340 0.000 0.000 0.273 182 L C 0.871 177.602 176.870 -0.231 0.000 1.013 182 L CA -0.888 53.740 54.840 -0.353 0.000 0.816 182 L CB 1.758 43.579 42.059 -0.396 0.000 1.278 182 L HN 0.788 nan 8.230 nan 0.000 0.431 183 A N 3.311 126.003 122.820 -0.212 0.000 2.565 183 A HA 0.293 4.613 4.320 0.000 0.000 0.237 183 A C -2.256 175.265 177.584 -0.105 0.000 1.053 183 A CA -0.651 51.307 52.037 -0.132 0.000 0.755 183 A CB -0.799 18.140 19.000 -0.101 0.000 0.980 183 A HN 0.401 nan 8.150 nan 0.000 0.506 184 P HA 0.187 nan 4.420 nan 0.000 0.266 184 P C -2.426 174.854 177.300 -0.033 0.000 1.195 184 P CA -0.679 62.390 63.100 -0.052 0.000 0.768 184 P CB -0.289 31.386 31.700 -0.041 0.000 0.838 185 P HA 0.010 nan 4.420 nan 0.000 0.264 185 P C 0.347 177.651 177.300 0.006 0.000 1.193 185 P CA 0.578 63.681 63.100 0.005 0.000 0.763 185 P CB 0.386 32.098 31.700 0.019 0.000 0.810 186 E N 0.907 121.116 120.200 0.015 0.000 2.447 186 E HA 0.081 4.431 4.350 0.000 0.000 0.195 186 E C 0.511 177.122 176.600 0.018 0.000 1.028 186 E CA 0.139 56.548 56.400 0.014 0.000 0.876 186 E CB 0.365 30.076 29.700 0.017 0.000 0.885 186 E HN 0.343 nan 8.360 nan 0.000 0.500 187 V N -2.495 117.434 119.914 0.025 0.000 3.007 187 V HA 0.493 4.613 4.120 0.000 0.000 0.311 187 V C -0.313 175.794 176.094 0.022 0.000 1.120 187 V CA -1.162 61.151 62.300 0.023 0.000 0.980 187 V CB 2.072 33.912 31.823 0.029 0.000 1.033 187 V HN -0.259 nan 8.190 nan 0.000 0.429 188 V N 4.042 123.963 119.914 0.012 0.000 2.465 188 V HA 0.414 4.534 4.120 0.000 0.000 0.279 188 V C 0.329 176.419 176.094 -0.007 0.000 1.045 188 V CA -0.184 62.120 62.300 0.006 0.000 0.938 188 V CB 1.321 33.143 31.823 -0.002 0.000 0.986 188 V HN 0.993 nan 8.190 nan 0.000 0.467 189 M N 4.954 124.545 119.600 -0.014 0.000 2.135 189 M HA 0.295 4.776 4.480 0.000 0.000 0.345 189 M C -0.133 176.112 176.300 -0.092 0.000 1.340 189 M CA -0.402 54.853 55.300 -0.075 0.000 1.162 189 M CB 0.219 32.750 32.600 -0.116 0.000 1.570 189 M HN 0.678 nan 8.290 nan 0.000 0.454 190 D N 7.023 127.362 120.400 -0.101 0.000 2.472 190 D HA 0.059 4.699 4.640 0.000 0.000 0.248 190 D C -1.853 174.375 176.300 -0.121 0.000 1.174 190 D CA -1.368 52.574 54.000 -0.096 0.000 0.883 190 D CB 1.121 41.860 40.800 -0.101 0.000 1.149 190 D HN 0.406 nan 8.370 nan 0.000 0.488 191 P HA -0.111 nan 4.420 nan 0.000 0.216 191 P C 0.911 178.165 177.300 -0.078 0.000 1.150 191 P CA 1.524 64.589 63.100 -0.059 0.000 0.837 191 P CB 0.106 31.792 31.700 -0.023 0.000 0.786 192 A N -0.950 121.817 122.820 -0.088 0.000 1.969 192 A HA -0.143 4.177 4.320 0.000 0.000 0.218 192 A C 2.109 179.592 177.584 -0.168 0.000 1.169 192 A CA 1.195 53.172 52.037 -0.100 0.000 0.635 192 A CB -1.534 17.415 19.000 -0.085 0.000 0.810 192 A HN 0.124 nan 8.150 nan 0.000 0.445 193 L N -0.372 120.710 121.223 -0.234 0.000 2.056 193 L HA 0.002 4.342 4.340 0.000 0.000 0.207 193 L C 2.767 179.333 176.870 -0.506 0.000 1.078 193 L CA 1.887 56.462 54.840 -0.441 0.000 0.749 193 L CB -0.789 41.022 42.059 -0.414 0.000 0.901 193 L HN 0.349 nan 8.230 nan 0.000 0.433 194 A N -0.592 122.047 122.820 -0.302 0.000 1.908 194 A HA -0.191 4.129 4.320 0.000 0.000 0.218 194 A C 2.452 180.032 177.584 -0.007 0.000 1.181 194 A CA 1.996 53.928 52.037 -0.175 0.000 0.627 194 A CB -1.158 17.742 19.000 -0.166 0.000 0.818 194 A HN 0.524 nan 8.150 nan 0.000 0.445 195 A N -0.897 121.905 122.820 -0.031 0.000 1.877 195 A HA -0.247 4.073 4.320 0.000 0.000 0.216 195 A C 2.235 179.847 177.584 0.048 0.000 1.186 195 A CA 1.897 53.949 52.037 0.025 0.000 0.620 195 A CB -0.670 18.324 19.000 -0.010 0.000 0.822 195 A HN 0.677 nan 8.150 nan 0.000 0.443 196 Q N -1.696 118.076 119.800 -0.046 0.000 2.061 196 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 196 Q C 1.906 178.009 176.000 0.173 0.000 0.984 196 Q CA 2.039 57.845 55.803 0.005 0.000 0.846 196 Q CB -0.294 28.359 28.738 -0.142 0.000 0.902 196 Q HN 0.713 nan 8.270 nan 0.000 0.421 197 Y N 0.800 121.152 120.300 0.087 0.000 2.242 197 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 197 Y C 2.212 178.192 175.900 0.133 0.000 1.137 197 Y CA 1.327 59.487 58.100 0.099 0.000 1.181 197 Y CB -0.700 37.812 38.460 0.088 0.000 0.989 197 Y HN 0.334 nan 8.280 nan 0.000 0.527 198 E N -0.779 119.608 120.200 0.312 0.000 2.077 198 E HA -0.270 4.080 4.350 0.000 0.000 0.193 198 E C 2.083 178.809 176.600 0.209 0.000 0.989 198 E CA 1.272 57.822 56.400 0.249 0.000 0.800 198 E CB -0.184 29.653 29.700 0.229 0.000 0.746 198 E HN 0.547 nan 8.360 nan 0.000 0.452 199 H N 0.754 119.895 119.070 0.119 0.000 2.321 199 H HA -0.114 4.442 4.556 0.000 0.000 0.300 199 H C 1.565 176.947 175.328 0.089 0.000 1.087 199 H CA 2.197 58.297 56.048 0.087 0.000 1.319 199 H CB -0.094 29.706 29.762 0.064 0.000 1.379 199 H HN 0.185 nan 8.280 nan 0.000 0.501 200 D N 0.224 120.674 120.400 0.084 0.000 2.123 200 D HA -0.153 4.487 4.640 0.000 0.000 0.196 200 D C 2.452 178.740 176.300 -0.020 0.000 0.992 200 D CA 1.085 55.092 54.000 0.012 0.000 0.833 200 D CB -0.308 40.568 40.800 0.127 0.000 0.954 200 D HN 0.404 nan 8.370 nan 0.000 0.455 201 L N 0.694 121.942 121.223 0.042 0.000 2.046 201 L HA -0.168 4.172 4.340 0.000 0.000 0.208 201 L C 2.378 179.249 176.870 0.002 0.000 1.077 201 L CA 1.193 56.055 54.840 0.037 0.000 0.747 201 L CB -0.281 41.839 42.059 0.102 0.000 0.896 201 L HN 0.007 nan 8.230 nan 0.000 0.432 202 E N -0.578 119.611 120.200 -0.017 0.000 2.051 202 E HA -0.200 4.150 4.350 0.000 0.000 0.192 202 E C 2.252 178.801 176.600 -0.086 0.000 0.991 202 E CA 1.367 57.746 56.400 -0.035 0.000 0.799 202 E CB -0.107 29.581 29.700 -0.021 0.000 0.748 202 E HN 0.226 nan 8.360 nan 0.000 0.449 203 V N 1.443 121.244 119.914 -0.187 0.000 2.287 203 V HA -0.318 3.802 4.120 0.000 0.000 0.248 203 V C 2.334 178.375 176.094 -0.088 0.000 1.053 203 V CA 2.000 64.197 62.300 -0.172 0.000 1.027 203 V CB -0.776 30.896 31.823 -0.251 0.000 0.646 203 V HN 0.355 nan 8.190 nan 0.000 0.447 204 A N -0.802 121.975 122.820 -0.072 0.000 1.972 204 A HA -0.286 4.034 4.320 0.000 0.000 0.219 204 A C 2.146 179.706 177.584 -0.039 0.000 1.169 204 A CA 2.061 54.069 52.037 -0.049 0.000 0.635 204 A CB -0.508 18.466 19.000 -0.043 0.000 0.810 204 A HN 0.547 nan 8.150 nan 0.000 0.446 205 Q N 0.412 120.197 119.800 -0.025 0.000 2.230 205 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 205 Q C 1.330 177.313 176.000 -0.028 0.000 0.963 205 Q CA 1.364 57.158 55.803 -0.016 0.000 0.866 205 Q CB -0.566 28.178 28.738 0.010 0.000 0.931 205 Q HN 0.744 nan 8.270 nan 0.000 0.452 206 T N 0.000 114.536 114.554 -0.030 0.000 3.816 206 T HA 0.000 4.350 4.350 0.000 0.000 0.228 206 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 206 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658