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 2hgu_1_D DATA FIRST_RESID 5 DATA SEQUENCE KFKPYTPSRR FMTVADFSEI TKTEPEKSLV KPLKKTGGRN NQGRITVRFR DATA SEQUENCE GGGHKRLYRI IDFKRWDKVG IPAKVAAIEY DPNRSARIAL LHYVDGEKRY DATA SEQUENCE IIAPDGLQVG QQVVAGPDAP IQVGNALPLR FIPVGTVVHA VELEPKKGAK DATA SEQUENCE LARAAGTSAQ IQGREGDYVI LRLPSGELRK VHGECYATVG AVGNADHKNI DATA SEQUENCE VLGKAGRSRW LGRRPHVRGA AMNPVDHPHG GGEGRAPRGR PPASPWGWQT DATA SEQUENCE KGLKTRKRRK PSSRFIIARR KK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.569 176.600 -0.052 0.000 0.988 5 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 5 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 6 F N 2.303 122.227 119.950 -0.042 0.000 2.050 6 F HA 0.208 4.735 4.527 -0.000 0.000 0.254 6 F C 0.684 176.458 175.800 -0.043 0.000 1.096 6 F CA 0.773 58.763 58.000 -0.017 0.000 1.215 6 F CB 0.376 39.383 39.000 0.013 0.000 1.757 6 F HN -0.267 nan 8.300 nan 0.000 0.510 7 K N 0.909 121.490 120.400 0.302 0.000 2.525 7 K HA 0.346 4.666 4.320 -0.000 0.000 0.254 7 K C -2.977 173.657 176.600 0.056 0.000 0.934 7 K CA -1.875 54.438 56.287 0.044 0.000 0.802 7 K CB 2.212 34.673 32.500 -0.065 0.000 1.295 7 K HN 0.061 nan 8.250 nan 0.000 0.433 8 P HA 0.289 nan 4.420 nan 0.000 0.301 8 P C -1.564 175.620 177.300 -0.193 0.000 1.338 8 P CA -0.395 62.685 63.100 -0.034 0.000 0.834 8 P CB 0.675 32.350 31.700 -0.040 0.000 0.967 9 Y N 0.461 120.778 120.300 0.030 0.000 2.598 9 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 9 Y C 1.505 177.416 175.900 0.019 0.000 1.038 9 Y CA -0.232 57.891 58.100 0.038 0.000 1.100 9 Y CB 1.560 40.050 38.460 0.051 0.000 1.281 9 Y HN 0.473 nan 8.280 nan 0.000 0.488 10 T N -2.021 112.636 114.554 0.173 0.000 5.695 10 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 10 T C -2.616 172.113 174.700 0.048 0.000 2.205 10 T CA -0.215 61.939 62.100 0.090 0.000 3.761 10 T CB -2.209 66.704 68.868 0.076 0.000 0.610 10 T HN 0.367 nan 8.240 nan 0.000 0.922 11 P HA 0.428 nan 4.420 nan 0.000 0.266 11 P C -0.348 176.960 177.300 0.014 0.000 1.215 11 P CA 0.171 63.279 63.100 0.013 0.000 0.763 11 P CB 0.405 32.105 31.700 -0.000 0.000 0.806 12 S N 3.571 119.271 115.700 -0.000 0.000 2.594 12 S HA 0.488 4.958 4.470 -0.000 0.000 0.322 12 S C 0.120 174.698 174.600 -0.036 0.000 1.085 12 S CA -1.066 57.132 58.200 -0.003 0.000 1.116 12 S CB 0.785 63.982 63.200 -0.005 0.000 0.979 12 S HN 0.197 nan 8.310 nan 0.000 0.465 13 R N 1.726 122.209 120.500 -0.028 0.000 2.980 13 R HA 0.332 4.672 4.340 -0.000 0.000 0.285 13 R C 0.107 176.322 176.300 -0.142 0.000 1.072 13 R CA -0.228 55.838 56.100 -0.056 0.000 1.203 13 R CB 0.221 30.505 30.300 -0.028 0.000 1.163 13 R HN 0.420 nan 8.270 nan 0.000 0.545 14 R N 0.941 121.322 120.500 -0.198 0.000 2.855 14 R HA 0.180 4.519 4.340 -0.000 0.000 0.261 14 R C -0.891 175.090 176.300 -0.531 0.000 1.826 14 R CA -0.440 55.353 56.100 -0.511 0.000 1.435 14 R CB -0.206 29.731 30.300 -0.605 0.000 1.383 14 R HN 0.879 nan 8.270 nan 0.000 0.583 15 F N -1.111 118.831 119.950 -0.013 0.000 1.885 15 F HA -0.223 4.304 4.527 -0.000 0.000 0.376 15 F C 0.449 176.229 175.800 -0.033 0.000 0.551 15 F CA -0.174 57.806 58.000 -0.032 0.000 2.130 15 F CB -0.839 38.151 39.000 -0.017 0.000 2.861 15 F HN 0.252 nan 8.300 nan 0.000 0.243 16 M N 2.280 121.959 119.600 0.131 0.000 3.070 16 M HA 0.160 4.640 4.480 -0.000 0.000 0.275 16 M C 0.782 177.112 176.300 0.051 0.000 1.510 16 M CA 0.781 56.123 55.300 0.071 0.000 1.608 16 M CB -0.278 32.344 32.600 0.038 0.000 1.266 16 M HN 0.188 nan 8.290 nan 0.000 0.514 17 T N 1.408 115.996 114.554 0.057 0.000 1.411 17 T HA -0.201 4.149 4.350 -0.000 0.000 0.638 17 T C 1.153 175.846 174.700 -0.012 0.000 0.995 17 T CA 0.906 63.018 62.100 0.020 0.000 3.251 17 T CB -0.019 68.847 68.868 -0.003 0.000 1.871 17 T HN 0.736 nan 8.240 nan 0.000 0.391 18 V N 2.806 122.691 119.914 -0.048 0.000 1.722 18 V HA -0.418 3.702 4.120 -0.000 0.000 0.054 18 V C 2.117 178.171 176.094 -0.067 0.000 0.456 18 V CA 2.833 65.079 62.300 -0.089 0.000 1.458 18 V CB -2.041 29.747 31.823 -0.059 0.000 1.729 18 V HN 1.304 nan 8.190 nan 0.000 0.797 19 A N -0.389 122.410 122.820 -0.035 0.000 2.208 19 A HA 0.214 4.534 4.320 -0.000 0.000 0.209 19 A C 0.823 178.395 177.584 -0.020 0.000 1.161 19 A CA 0.977 53.005 52.037 -0.016 0.000 0.782 19 A CB -0.211 18.788 19.000 -0.002 0.000 0.816 19 A HN 0.903 nan 8.150 nan 0.000 0.477 20 D N -3.342 117.018 120.400 -0.067 0.000 2.229 20 D HA 0.484 5.124 4.640 -0.000 0.000 0.249 20 D C 0.163 176.491 176.300 0.047 0.000 1.027 20 D CA -0.402 53.560 54.000 -0.064 0.000 0.923 20 D CB 0.375 41.062 40.800 -0.188 0.000 1.174 20 D HN 0.213 nan 8.370 nan 0.000 0.443 21 F N -0.442 119.483 119.950 -0.042 0.000 1.553 21 F HA -0.201 4.326 4.527 -0.000 0.000 0.378 21 F C 0.045 175.843 175.800 -0.003 0.000 0.531 21 F CA -0.236 57.756 58.000 -0.013 0.000 2.387 21 F CB -1.025 37.983 39.000 0.014 0.000 3.220 21 F HN 0.261 nan 8.300 nan 0.000 0.224 22 S N 1.976 117.788 115.700 0.186 0.000 2.481 22 S HA 0.219 4.689 4.470 -0.000 0.000 0.276 22 S C -0.124 174.520 174.600 0.073 0.000 1.247 22 S CA -0.037 58.228 58.200 0.108 0.000 1.053 22 S CB 1.417 64.660 63.200 0.072 0.000 0.925 22 S HN 0.281 nan 8.310 nan 0.000 0.491 23 E N 4.033 124.277 120.200 0.073 0.000 2.165 23 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 23 E C -0.385 176.255 176.600 0.066 0.000 0.889 23 E CA -0.547 55.891 56.400 0.064 0.000 0.756 23 E CB 0.710 30.452 29.700 0.070 0.000 1.131 23 E HN 0.536 nan 8.360 nan 0.000 0.411 24 I N 1.921 122.515 120.570 0.039 0.000 3.747 24 I HA 0.451 4.621 4.170 -0.000 0.000 0.250 24 I C 0.016 176.109 176.117 -0.039 0.000 1.364 24 I CA -0.575 60.729 61.300 0.007 0.000 0.808 24 I CB 1.156 39.150 38.000 -0.010 0.000 1.706 24 I HN 0.485 nan 8.210 nan 0.000 0.795 25 T N 0.765 115.241 114.554 -0.129 0.000 3.401 25 T HA 0.266 4.616 4.350 -0.000 0.000 0.405 25 T C -1.435 173.113 174.700 -0.254 0.000 1.688 25 T CA -1.091 60.798 62.100 -0.351 0.000 1.143 25 T CB 1.105 69.590 68.868 -0.639 0.000 1.526 25 T HN 0.632 nan 8.240 nan 0.000 0.472 26 K N 1.700 121.938 120.400 -0.269 0.000 2.803 26 K HA 0.430 4.750 4.320 -0.000 0.000 0.229 26 K C -0.681 175.806 176.600 -0.188 0.000 1.084 26 K CA -0.855 55.326 56.287 -0.178 0.000 1.063 26 K CB 1.068 33.509 32.500 -0.098 0.000 1.254 26 K HN 0.507 nan 8.250 nan 0.000 0.551 27 T N 1.917 116.304 114.554 -0.278 0.000 2.908 27 T HA -0.023 4.327 4.350 -0.000 0.000 0.301 27 T C 0.788 175.377 174.700 -0.185 0.000 1.019 27 T CA 0.195 62.142 62.100 -0.256 0.000 1.152 27 T CB 0.436 69.017 68.868 -0.477 0.000 0.966 27 T HN 0.427 nan 8.240 nan 0.000 0.540 28 E N 2.865 123.008 120.200 -0.095 0.000 2.463 28 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 28 E C -0.978 175.584 176.600 -0.064 0.000 1.083 28 E CA -0.509 55.854 56.400 -0.060 0.000 0.872 28 E CB -0.272 29.420 29.700 -0.014 0.000 0.966 28 E HN 0.555 nan 8.360 nan 0.000 0.491 29 P HA -0.048 nan 4.420 nan 0.000 0.222 29 P C -0.144 177.128 177.300 -0.047 0.000 1.157 29 P CA 0.523 63.579 63.100 -0.073 0.000 0.816 29 P CB 0.385 32.027 31.700 -0.097 0.000 0.813 30 E N 0.572 120.731 120.200 -0.068 0.000 2.398 30 E HA -0.226 4.124 4.350 -0.000 0.000 0.240 30 E C 0.598 177.222 176.600 0.039 0.000 1.355 30 E CA 0.473 56.869 56.400 -0.006 0.000 0.709 30 E CB -0.696 29.000 29.700 -0.007 0.000 1.214 30 E HN 0.533 nan 8.360 nan 0.000 0.392 31 K N -0.210 120.216 120.400 0.045 0.000 2.118 31 K HA 0.334 4.654 4.320 -0.000 0.000 0.240 31 K C -0.070 176.578 176.600 0.080 0.000 1.035 31 K CA -0.382 55.939 56.287 0.056 0.000 0.899 31 K CB 0.918 33.454 32.500 0.059 0.000 1.085 31 K HN -0.161 nan 8.250 nan 0.000 0.498 32 S N 1.469 117.207 115.700 0.064 0.000 2.474 32 S HA 0.277 4.747 4.470 -0.000 0.000 0.320 32 S C 0.061 174.701 174.600 0.066 0.000 1.067 32 S CA -0.890 57.339 58.200 0.049 0.000 1.127 32 S CB -0.270 62.944 63.200 0.023 0.000 0.971 32 S HN 0.481 nan 8.310 nan 0.000 0.472 33 L N 2.475 123.742 121.223 0.073 0.000 3.038 33 L HA -0.118 4.222 4.340 -0.000 0.000 0.378 33 L C 0.848 177.829 176.870 0.184 0.000 1.257 33 L CA -0.151 54.764 54.840 0.125 0.000 0.809 33 L CB -0.738 41.262 42.059 -0.098 0.000 1.026 33 L HN 0.399 nan 8.230 nan 0.000 0.639 34 V N -0.764 119.366 119.914 0.362 0.000 3.369 34 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 34 V C 1.323 177.530 176.094 0.188 0.000 1.184 34 V CA -0.579 61.847 62.300 0.211 0.000 1.013 34 V CB 1.301 33.205 31.823 0.135 0.000 1.230 34 V HN 0.851 nan 8.190 nan 0.000 0.464 35 K N 0.652 121.111 120.400 0.098 0.000 2.549 35 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 35 K C -1.112 175.537 176.600 0.082 0.000 0.985 35 K CA 2.199 58.525 56.287 0.064 0.000 0.888 35 K CB -2.387 30.128 32.500 0.025 0.000 1.087 35 K HN 0.815 nan 8.250 nan 0.000 0.511 36 P HA 0.293 nan 4.420 nan 0.000 0.238 36 P C -1.008 176.391 177.300 0.165 0.000 1.758 36 P CA -0.097 63.095 63.100 0.152 0.000 1.142 36 P CB 0.665 32.471 31.700 0.178 0.000 1.722 37 L N 3.152 124.424 121.223 0.082 0.000 2.710 37 L HA 0.363 4.703 4.340 -0.000 0.000 0.262 37 L C -1.008 175.871 176.870 0.015 0.000 0.940 37 L CA -0.346 54.515 54.840 0.035 0.000 0.944 37 L CB 2.560 44.614 42.059 -0.008 0.000 1.348 37 L HN 0.270 nan 8.230 nan 0.000 0.425 38 K N 3.091 123.503 120.400 0.021 0.000 2.156 38 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 38 K C -0.336 176.284 176.600 0.033 0.000 0.950 38 K CA -0.955 55.344 56.287 0.020 0.000 0.849 38 K CB 2.045 34.559 32.500 0.024 0.000 1.100 38 K HN 0.305 nan 8.250 nan 0.000 0.434 39 K N 0.457 120.875 120.400 0.031 0.000 2.332 39 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 39 K C -0.013 176.653 176.600 0.110 0.000 1.066 39 K CA -0.384 55.946 56.287 0.070 0.000 0.898 39 K CB 0.259 32.782 32.500 0.038 0.000 1.192 39 K HN 0.616 nan 8.250 nan 0.000 0.509 40 T N -1.580 113.066 114.554 0.153 0.000 2.896 40 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 40 T C 0.151 174.863 174.700 0.020 0.000 1.108 40 T CA -0.956 61.185 62.100 0.067 0.000 1.004 40 T CB 1.655 70.530 68.868 0.011 0.000 1.159 40 T HN 0.591 nan 8.240 nan 0.000 0.499 41 G N -0.426 108.364 108.800 -0.017 0.000 2.636 41 G HA2 0.451 4.411 3.960 -0.000 0.000 0.246 41 G HA3 0.451 4.411 3.960 -0.000 0.000 0.246 41 G C 0.513 175.385 174.900 -0.047 0.000 1.216 41 G CA -0.440 44.644 45.100 -0.026 0.000 0.854 41 G HN 1.046 nan 8.290 nan 0.000 0.572 42 G N 0.726 109.499 108.800 -0.045 0.000 4.403 42 G HA2 0.395 4.355 3.960 -0.000 0.000 0.297 42 G HA3 0.395 4.355 3.960 -0.000 0.000 0.297 42 G C 0.719 175.576 174.900 -0.072 0.000 1.325 42 G CA -0.622 44.438 45.100 -0.066 0.000 1.378 42 G HN 0.719 nan 8.290 nan 0.000 0.595 43 R N 0.731 121.185 120.500 -0.077 0.000 2.822 43 R HA 0.266 4.606 4.340 -0.000 0.000 0.277 43 R C 0.679 176.936 176.300 -0.072 0.000 1.102 43 R CA 0.448 56.507 56.100 -0.067 0.000 1.207 43 R CB 0.249 30.511 30.300 -0.065 0.000 1.139 43 R HN 0.468 nan 8.270 nan 0.000 0.557 44 N N -2.628 116.038 118.700 -0.056 0.000 2.461 44 N HA -0.150 4.590 4.740 -0.000 0.000 0.231 44 N C -0.988 174.504 175.510 -0.030 0.000 1.660 44 N CA 0.052 53.074 53.050 -0.047 0.000 3.296 44 N CB -1.358 37.094 38.487 -0.057 0.000 1.509 44 N HN 0.513 nan 8.380 nan 0.000 1.132 45 N N 2.021 120.703 118.700 -0.031 0.000 2.487 45 N HA 0.648 5.388 4.740 -0.000 0.000 0.292 45 N C -0.448 175.047 175.510 -0.025 0.000 1.108 45 N CA 0.338 53.376 53.050 -0.020 0.000 0.956 45 N CB 1.442 39.918 38.487 -0.019 0.000 1.176 45 N HN 0.545 nan 8.380 nan 0.000 0.484 46 Q N -1.676 118.112 119.800 -0.020 0.000 3.052 46 Q HA 0.397 4.737 4.340 -0.000 0.000 0.309 46 Q C 0.011 176.001 176.000 -0.018 0.000 0.876 46 Q CA -0.631 55.159 55.803 -0.022 0.000 0.796 46 Q CB -0.522 28.200 28.738 -0.027 0.000 1.564 46 Q HN 0.519 nan 8.270 nan 0.000 0.469 47 G N 0.902 109.691 108.800 -0.018 0.000 2.449 47 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.304 47 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.304 47 G C -0.088 174.804 174.900 -0.012 0.000 0.962 47 G CA 0.854 45.945 45.100 -0.015 0.000 0.943 47 G HN 0.741 nan 8.290 nan 0.000 0.514 48 R N -2.521 117.972 120.500 -0.012 0.000 3.158 48 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 48 R C 0.557 176.852 176.300 -0.008 0.000 0.900 48 R CA 1.639 57.733 56.100 -0.010 0.000 0.618 48 R CB -1.974 28.321 30.300 -0.008 0.000 1.061 48 R HN 0.790 nan 8.270 nan 0.000 0.471 49 I N -3.510 117.055 120.570 -0.009 0.000 3.396 49 I HA 0.281 4.451 4.170 -0.000 0.000 0.322 49 I C -0.317 175.796 176.117 -0.006 0.000 1.329 49 I CA -0.833 60.463 61.300 -0.007 0.000 1.052 49 I CB 1.217 39.212 38.000 -0.008 0.000 1.188 49 I HN -0.132 nan 8.210 nan 0.000 0.421 50 T N 1.507 116.058 114.554 -0.004 0.000 2.912 50 T HA 0.817 5.167 4.350 -0.000 0.000 0.299 50 T C -1.543 173.156 174.700 -0.002 0.000 1.052 50 T CA -0.448 61.652 62.100 -0.000 0.000 0.996 50 T CB 1.999 70.874 68.868 0.012 0.000 1.070 50 T HN 0.393 nan 8.240 nan 0.000 0.465 51 V N 3.700 123.609 119.914 -0.008 0.000 2.925 51 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 51 V C -0.911 175.163 176.094 -0.033 0.000 1.104 51 V CA -1.452 60.834 62.300 -0.023 0.000 0.954 51 V CB 1.867 33.671 31.823 -0.032 0.000 1.022 51 V HN 0.991 nan 8.190 nan 0.000 0.427 52 R N 1.850 122.302 120.500 -0.080 0.000 1.756 52 R HA -0.181 4.159 4.340 -0.000 0.000 0.379 52 R C -0.429 175.862 176.300 -0.015 0.000 1.251 52 R CA 0.696 56.710 56.100 -0.144 0.000 1.119 52 R CB -1.083 29.156 30.300 -0.102 0.000 3.262 52 R HN 0.886 nan 8.270 nan 0.000 0.487 53 F N 1.907 121.867 119.950 0.017 0.000 2.494 53 F HA 0.537 5.064 4.527 -0.000 0.000 0.351 53 F C 0.621 176.430 175.800 0.015 0.000 1.205 53 F CA -0.709 57.303 58.000 0.019 0.000 1.125 53 F CB 0.622 39.646 39.000 0.040 0.000 1.268 53 F HN 0.354 nan 8.300 nan 0.000 0.593 54 R N 2.491 123.110 120.500 0.198 0.000 3.791 54 R HA 0.462 4.802 4.340 -0.000 0.000 0.261 54 R C -0.806 175.477 176.300 -0.029 0.000 0.979 54 R CA -0.581 55.555 56.100 0.061 0.000 1.020 54 R CB 1.103 31.448 30.300 0.075 0.000 1.256 54 R HN 0.905 nan 8.270 nan 0.000 0.563 55 G N -0.389 108.331 108.800 -0.133 0.000 2.706 55 G HA2 0.593 4.553 3.960 -0.000 0.000 0.307 55 G HA3 0.593 4.553 3.960 -0.000 0.000 0.307 55 G C -0.482 174.264 174.900 -0.257 0.000 1.307 55 G CA -0.070 44.934 45.100 -0.159 0.000 0.790 55 G HN 1.010 nan 8.290 nan 0.000 0.503 56 G N -1.170 107.469 108.800 -0.268 0.000 2.905 56 G HA2 0.295 4.255 3.960 -0.000 0.000 0.209 56 G HA3 0.295 4.255 3.960 -0.000 0.000 0.209 56 G C 1.104 175.673 174.900 -0.552 0.000 0.658 56 G CA 0.643 45.483 45.100 -0.434 0.000 0.826 56 G HN 1.773 nan 8.290 nan 0.000 0.359 57 G N 1.158 109.673 108.800 -0.476 0.000 2.499 57 G HA2 0.356 4.316 3.960 -0.000 0.000 0.213 57 G HA3 0.356 4.316 3.960 -0.000 0.000 0.213 57 G C 0.604 175.390 174.900 -0.190 0.000 1.230 57 G CA 0.885 45.824 45.100 -0.269 0.000 0.813 57 G HN 1.895 nan 8.290 nan 0.000 0.542 58 H N -1.143 117.928 119.070 0.001 0.000 3.840 58 H HA 0.174 4.730 4.556 -0.000 0.000 0.363 58 H C -0.368 174.994 175.328 0.056 0.000 1.412 58 H CA 0.045 56.114 56.048 0.034 0.000 1.589 58 H CB -1.411 28.373 29.762 0.037 0.000 1.497 58 H HN 0.886 nan 8.280 nan 0.000 0.488 59 K N -0.834 119.633 120.400 0.112 0.000 10.719 59 K HA 0.099 4.419 4.320 -0.000 0.000 1.185 59 K C -1.622 175.057 176.600 0.131 0.000 2.116 59 K CA -0.221 56.117 56.287 0.085 0.000 0.712 59 K CB -0.042 32.494 32.500 0.060 0.000 1.316 59 K HN 0.411 nan 8.250 nan 0.000 0.443 60 R N 0.397 120.900 120.500 0.004 0.000 2.668 60 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 60 R C -0.233 175.588 176.300 -0.799 0.000 1.019 60 R CA -0.915 55.076 56.100 -0.182 0.000 0.894 60 R CB 1.642 32.064 30.300 0.204 0.000 1.228 60 R HN 0.545 nan 8.270 nan 0.000 0.460 61 L N 0.413 120.442 121.223 -1.990 0.000 3.909 61 L HA 0.391 4.731 4.340 -0.000 0.000 0.209 61 L C -1.081 175.237 176.870 -0.921 0.000 1.206 61 L CA -0.467 53.731 54.840 -1.071 0.000 1.361 61 L CB 0.413 42.039 42.059 -0.722 0.000 1.798 61 L HN 0.523 nan 8.230 nan 0.000 0.767 62 Y N 0.721 120.972 120.300 -0.082 0.000 2.891 62 Y HA -0.079 4.471 4.550 -0.000 0.000 0.038 62 Y C 0.131 175.987 175.900 -0.074 0.000 2.240 62 Y CA -0.860 57.194 58.100 -0.078 0.000 1.143 62 Y CB -1.881 36.542 38.460 -0.062 0.000 1.842 62 Y HN 0.325 nan 8.280 nan 0.000 0.290 63 R N 1.680 122.224 120.500 0.073 0.000 2.545 63 R HA 0.226 4.566 4.340 -0.000 0.000 0.269 63 R C 0.024 176.344 176.300 0.033 0.000 0.970 63 R CA 0.720 56.814 56.100 -0.010 0.000 1.096 63 R CB 0.210 30.496 30.300 -0.023 0.000 0.889 63 R HN 0.615 nan 8.270 nan 0.000 0.422 64 I N 4.557 125.148 120.570 0.036 0.000 2.406 64 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 64 I C -1.020 175.212 176.117 0.191 0.000 0.999 64 I CA -0.724 60.642 61.300 0.109 0.000 1.124 64 I CB 0.874 38.955 38.000 0.135 0.000 1.289 64 I HN 0.401 nan 8.210 nan 0.000 0.441 65 I N 6.231 126.947 120.570 0.245 0.000 2.686 65 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 65 I C -0.689 175.652 176.117 0.372 0.000 1.114 65 I CA -0.632 60.878 61.300 0.350 0.000 1.038 65 I CB 1.815 40.146 38.000 0.551 0.000 1.238 65 I HN 0.482 nan 8.210 nan 0.000 0.420 66 D N 4.321 124.856 120.400 0.224 0.000 2.325 66 D HA 0.222 4.862 4.640 -0.000 0.000 0.251 66 D C -0.190 176.164 176.300 0.090 0.000 1.196 66 D CA 0.225 54.299 54.000 0.124 0.000 0.866 66 D CB 0.570 41.380 40.800 0.016 0.000 1.101 66 D HN 0.360 nan 8.370 nan 0.000 0.476 67 F N 2.631 122.565 119.950 -0.027 0.000 2.688 67 F HA 0.167 4.694 4.527 -0.000 0.000 0.310 67 F C 1.606 177.390 175.800 -0.027 0.000 1.098 67 F CA -0.461 57.545 58.000 0.010 0.000 1.228 67 F CB 0.657 39.681 39.000 0.040 0.000 1.042 67 F HN 0.112 nan 8.300 nan 0.000 0.557 68 K N -0.053 120.307 120.400 -0.067 0.000 4.253 68 K HA 0.471 4.791 4.320 -0.000 0.000 0.209 68 K C 0.918 176.801 176.600 -1.195 0.000 1.106 68 K CA -0.216 55.793 56.287 -0.462 0.000 1.876 68 K CB 0.226 32.478 32.500 -0.414 0.000 2.732 68 K HN -0.148 nan 8.250 nan 0.000 0.648 69 R N -1.586 118.066 120.500 -1.414 0.000 1.972 69 R HA -0.089 4.251 4.340 -0.000 0.000 0.403 69 R C 0.943 176.545 176.300 -1.163 0.000 0.255 69 R CA 0.616 55.947 56.100 -1.281 0.000 1.410 69 R CB -1.485 28.108 30.300 -1.178 0.000 1.902 69 R HN 0.488 nan 8.270 nan 0.000 0.216 70 W N 2.304 123.522 121.300 -0.137 0.000 3.391 70 W HA 0.089 4.749 4.660 -0.000 0.000 0.275 70 W C 0.481 176.941 176.519 -0.100 0.000 1.318 70 W CA -0.312 56.943 57.345 -0.150 0.000 1.665 70 W CB -0.084 29.267 29.460 -0.183 0.000 1.078 70 W HN 0.081 nan 8.180 nan 0.000 0.732 71 D N 1.719 121.974 120.400 -0.241 0.000 2.500 71 D HA 0.122 4.762 4.640 -0.000 0.000 0.219 71 D C 0.092 176.232 176.300 -0.267 0.000 1.137 71 D CA -0.165 53.705 54.000 -0.217 0.000 0.946 71 D CB -0.354 40.290 40.800 -0.260 0.000 1.022 71 D HN 0.098 nan 8.370 nan 0.000 0.518 72 K N 1.891 122.200 120.400 -0.152 0.000 3.252 72 K HA -0.098 4.222 4.320 -0.000 0.000 0.263 72 K C 0.560 177.166 176.600 0.011 0.000 1.250 72 K CA 0.577 56.782 56.287 -0.135 0.000 0.787 72 K CB -2.179 30.101 32.500 -0.367 0.000 1.518 72 K HN 0.329 nan 8.250 nan 0.000 0.534 73 V N -1.880 118.097 119.914 0.105 0.000 3.354 73 V HA 0.054 4.174 4.120 -0.000 0.000 0.271 73 V C 1.186 177.397 176.094 0.195 0.000 1.242 73 V CA 1.369 63.811 62.300 0.235 0.000 1.230 73 V CB -0.469 31.519 31.823 0.276 0.000 1.000 73 V HN 0.649 nan 8.190 nan 0.000 0.519 74 G N -0.384 108.498 108.800 0.137 0.000 4.882 74 G HA2 0.274 4.234 3.960 -0.000 0.000 0.210 74 G HA3 0.274 4.234 3.960 -0.000 0.000 0.210 74 G C -0.349 174.607 174.900 0.093 0.000 0.811 74 G CA -0.459 44.714 45.100 0.121 0.000 0.832 74 G HN 0.385 nan 8.290 nan 0.000 0.467 75 I N 3.063 123.692 120.570 0.098 0.000 2.355 75 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 75 I C -2.042 174.205 176.117 0.217 0.000 0.999 75 I CA -2.482 58.877 61.300 0.099 0.000 1.163 75 I CB 2.745 40.739 38.000 -0.010 0.000 1.316 75 I HN -0.029 nan 8.210 nan 0.000 0.454 76 P HA 0.367 nan 4.420 nan 0.000 0.275 76 P C -1.061 176.335 177.300 0.160 0.000 1.266 76 P CA -0.217 62.971 63.100 0.147 0.000 0.793 76 P CB 1.795 33.549 31.700 0.090 0.000 1.074 77 A N 0.178 123.025 122.820 0.045 0.000 2.588 77 A HA 0.659 4.979 4.320 -0.000 0.000 0.290 77 A C -1.205 176.356 177.584 -0.038 0.000 1.136 77 A CA -0.658 51.361 52.037 -0.029 0.000 0.681 77 A CB 1.364 20.184 19.000 -0.299 0.000 1.282 77 A HN 0.441 nan 8.150 nan 0.000 0.421 78 K N 0.362 120.742 120.400 -0.034 0.000 2.324 78 K HA 0.528 4.848 4.320 -0.000 0.000 0.253 78 K C -1.115 175.446 176.600 -0.065 0.000 0.932 78 K CA -0.728 55.536 56.287 -0.039 0.000 0.799 78 K CB 2.148 34.632 32.500 -0.026 0.000 1.154 78 K HN 0.436 nan 8.250 nan 0.000 0.425 79 V N 4.051 123.920 119.914 -0.076 0.000 2.442 79 V HA -0.123 3.997 4.120 -0.000 0.000 0.272 79 V C 1.318 177.345 176.094 -0.112 0.000 0.989 79 V CA 0.732 62.979 62.300 -0.088 0.000 1.123 79 V CB 0.090 31.865 31.823 -0.081 0.000 1.008 79 V HN 0.995 nan 8.190 nan 0.000 0.469 80 A N 4.440 127.188 122.820 -0.119 0.000 1.969 80 A HA 0.457 4.777 4.320 -0.000 0.000 0.218 80 A C 1.121 178.607 177.584 -0.163 0.000 1.169 80 A CA 1.392 53.283 52.037 -0.244 0.000 0.635 80 A CB -0.051 18.828 19.000 -0.202 0.000 0.810 80 A HN 1.784 nan 8.150 nan 0.000 0.445 81 A N -2.638 120.124 122.820 -0.096 0.000 2.415 81 A HA 0.453 4.773 4.320 -0.000 0.000 0.300 81 A C -0.890 176.662 177.584 -0.052 0.000 0.932 81 A CA -0.435 51.555 52.037 -0.077 0.000 0.550 81 A CB -0.604 18.357 19.000 -0.065 0.000 1.480 81 A HN 0.370 nan 8.150 nan 0.000 0.524 82 I N 0.583 121.111 120.570 -0.070 0.000 3.062 82 I HA 0.747 4.917 4.170 -0.000 0.000 0.316 82 I C 0.631 176.725 176.117 -0.039 0.000 1.041 82 I CA 0.050 61.307 61.300 -0.072 0.000 1.069 82 I CB 1.753 39.663 38.000 -0.151 0.000 1.300 82 I HN 1.039 nan 8.210 nan 0.000 0.518 83 E N 1.457 121.632 120.200 -0.041 0.000 0.819 83 E HA 0.222 4.572 4.350 -0.000 0.000 0.157 83 E C -1.592 175.069 176.600 0.103 0.000 2.389 83 E CA -0.837 55.548 56.400 -0.024 0.000 1.401 83 E CB 0.668 30.442 29.700 0.124 0.000 0.853 83 E HN 0.662 nan 8.360 nan 0.000 0.839 84 Y N -0.576 119.707 120.300 -0.027 0.000 2.894 84 Y HA 0.571 5.121 4.550 -0.000 0.000 0.271 84 Y C -1.791 174.052 175.900 -0.094 0.000 1.862 84 Y CA -0.839 57.233 58.100 -0.048 0.000 1.059 84 Y CB 0.687 39.127 38.460 -0.034 0.000 2.788 84 Y HN 0.589 nan 8.280 nan 0.000 0.361 85 D N -0.403 119.957 120.400 -0.067 0.000 2.970 85 D HA 0.272 4.912 4.640 -0.000 0.000 0.230 85 D C -3.066 173.121 176.300 -0.188 0.000 1.276 85 D CA -2.047 51.863 54.000 -0.150 0.000 0.910 85 D CB 2.186 42.951 40.800 -0.057 0.000 1.590 85 D HN 0.140 nan 8.370 nan 0.000 0.551 86 P HA 0.113 nan 4.420 nan 0.000 0.301 86 P C -0.814 176.504 177.300 0.029 0.000 1.560 86 P CA 0.213 63.279 63.100 -0.057 0.000 0.784 86 P CB -0.774 30.983 31.700 0.096 0.000 1.715 87 N N -1.462 117.230 118.700 -0.013 0.000 3.111 87 N HA 0.380 5.120 4.740 -0.000 0.000 0.200 87 N C -0.593 174.928 175.510 0.017 0.000 1.464 87 N CA -0.925 52.116 53.050 -0.014 0.000 0.758 87 N CB 0.869 39.342 38.487 -0.024 0.000 1.548 87 N HN -0.172 nan 8.380 nan 0.000 0.595 88 R N -0.334 120.183 120.500 0.027 0.000 3.559 88 R HA 0.037 4.377 4.340 -0.000 0.000 0.272 88 R C -0.930 175.422 176.300 0.088 0.000 0.931 88 R CA -0.014 56.129 56.100 0.072 0.000 0.813 88 R CB 0.049 30.407 30.300 0.096 0.000 1.389 88 R HN 0.448 nan 8.270 nan 0.000 0.528 89 S N -0.313 115.464 115.700 0.127 0.000 2.583 89 S HA 0.511 4.981 4.470 -0.000 0.000 0.239 89 S C 0.172 174.893 174.600 0.201 0.000 0.966 89 S CA 0.375 58.694 58.200 0.198 0.000 0.973 89 S CB 1.194 64.527 63.200 0.222 0.000 0.794 89 S HN 0.730 nan 8.310 nan 0.000 0.463 90 A N 0.847 123.752 122.820 0.141 0.000 3.224 90 A HA 0.612 4.932 4.320 -0.000 0.000 0.198 90 A C 0.142 177.785 177.584 0.099 0.000 1.080 90 A CA -0.800 51.313 52.037 0.127 0.000 1.184 90 A CB 0.087 19.130 19.000 0.071 0.000 1.277 90 A HN 0.187 nan 8.150 nan 0.000 0.680 91 R N -0.550 120.036 120.500 0.144 0.000 3.266 91 R HA -0.174 4.166 4.340 -0.000 0.000 0.670 91 R C 0.131 176.483 176.300 0.087 0.000 0.242 91 R CA 1.655 57.843 56.100 0.147 0.000 2.052 91 R CB -0.611 29.707 30.300 0.030 0.000 0.785 91 R HN 1.608 nan 8.270 nan 0.000 0.650 92 I N -2.651 117.974 120.570 0.091 0.000 3.074 92 I HA 0.794 4.964 4.170 -0.000 0.000 0.310 92 I C -1.148 175.019 176.117 0.085 0.000 1.153 92 I CA -1.064 60.293 61.300 0.094 0.000 0.993 92 I CB 2.712 40.803 38.000 0.151 0.000 1.237 92 I HN 0.678 nan 8.210 nan 0.000 0.443 93 A N 4.772 127.642 122.820 0.084 0.000 2.291 93 A HA 0.563 4.883 4.320 -0.000 0.000 0.311 93 A C -0.740 176.880 177.584 0.059 0.000 1.224 93 A CA -0.558 51.500 52.037 0.034 0.000 0.821 93 A CB 1.012 19.992 19.000 -0.033 0.000 1.172 93 A HN 0.694 nan 8.150 nan 0.000 0.494 94 L N 4.467 125.718 121.223 0.045 0.000 2.515 94 L HA 0.314 4.654 4.340 -0.000 0.000 0.281 94 L C -0.294 176.511 176.870 -0.109 0.000 1.131 94 L CA -0.138 54.609 54.840 -0.156 0.000 0.905 94 L CB -0.449 41.556 42.059 -0.090 0.000 1.246 94 L HN 0.651 nan 8.230 nan 0.000 0.463 95 L N 5.398 126.509 121.223 -0.186 0.000 2.319 95 L HA 0.269 4.609 4.340 -0.000 0.000 0.280 95 L C -0.618 176.146 176.870 -0.177 0.000 1.099 95 L CA -0.336 54.385 54.840 -0.197 0.000 0.828 95 L CB 0.330 42.199 42.059 -0.316 0.000 1.150 95 L HN 0.623 nan 8.230 nan 0.000 0.442 96 H N 3.940 122.862 119.070 -0.246 0.000 2.594 96 H HA 0.302 4.858 4.556 -0.000 0.000 0.304 96 H C -1.163 174.072 175.328 -0.154 0.000 1.068 96 H CA 0.073 56.026 56.048 -0.159 0.000 1.308 96 H CB 0.566 30.268 29.762 -0.099 0.000 1.409 96 H HN 0.411 nan 8.280 nan 0.000 0.460 97 Y N 3.475 123.739 120.300 -0.059 0.000 2.304 97 Y HA 0.016 4.566 4.550 -0.000 0.000 0.328 97 Y C 1.552 177.438 175.900 -0.024 0.000 1.123 97 Y CA -0.252 57.822 58.100 -0.043 0.000 1.218 97 Y CB 0.709 39.123 38.460 -0.076 0.000 1.207 97 Y HN 0.469 nan 8.280 nan 0.000 0.495 98 V N 3.122 123.185 119.914 0.248 0.000 2.258 98 V HA -0.504 3.616 4.120 -0.000 0.000 0.252 98 V C 2.092 178.237 176.094 0.084 0.000 1.039 98 V CA 2.655 65.034 62.300 0.132 0.000 1.060 98 V CB -0.526 31.365 31.823 0.114 0.000 0.690 98 V HN 1.021 nan 8.190 nan 0.000 0.482 99 D N -0.546 119.885 120.400 0.051 0.000 2.347 99 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 99 D C 1.335 177.636 176.300 0.002 0.000 0.994 99 D CA 1.847 55.851 54.000 0.007 0.000 0.924 99 D CB -0.249 40.527 40.800 -0.040 0.000 0.892 99 D HN 0.839 nan 8.370 nan 0.000 0.471 100 G N 0.907 109.715 108.800 0.013 0.000 3.532 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.196 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.196 100 G C -0.030 174.834 174.900 -0.060 0.000 2.074 100 G CA 0.169 45.259 45.100 -0.016 0.000 1.323 100 G HN 0.467 nan 8.290 nan 0.000 0.439 101 E N 2.003 122.174 120.200 -0.049 0.000 2.438 101 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 101 E C -0.237 176.334 176.600 -0.047 0.000 1.103 101 E CA 0.634 56.995 56.400 -0.065 0.000 0.959 101 E CB 0.501 30.171 29.700 -0.050 0.000 0.958 101 E HN 0.493 nan 8.360 nan 0.000 0.447 102 K N 1.673 121.998 120.400 -0.124 0.000 2.349 102 K HA 0.640 4.960 4.320 -0.000 0.000 0.243 102 K C -0.679 175.860 176.600 -0.102 0.000 1.058 102 K CA -0.736 55.443 56.287 -0.180 0.000 0.871 102 K CB 1.808 34.051 32.500 -0.430 0.000 1.337 102 K HN 0.402 nan 8.250 nan 0.000 0.469 103 R N 0.159 120.551 120.500 -0.181 0.000 2.664 103 R HA 0.267 4.607 4.340 -0.000 0.000 0.266 103 R C -1.565 174.614 176.300 -0.202 0.000 1.046 103 R CA -0.853 55.179 56.100 -0.114 0.000 0.885 103 R CB 1.016 31.340 30.300 0.040 0.000 1.254 103 R HN 0.439 nan 8.270 nan 0.000 0.465 104 Y N 1.611 121.917 120.300 0.009 0.000 2.336 104 Y HA 0.362 4.912 4.550 -0.000 0.000 0.335 104 Y C 0.210 176.096 175.900 -0.023 0.000 1.046 104 Y CA -0.346 57.755 58.100 0.003 0.000 1.198 104 Y CB 0.828 39.309 38.460 0.035 0.000 1.182 104 Y HN 0.356 nan 8.280 nan 0.000 0.502 105 I N 4.926 125.540 120.570 0.074 0.000 2.433 105 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 105 I C 0.672 176.788 176.117 -0.003 0.000 1.001 105 I CA -1.023 60.270 61.300 -0.011 0.000 1.119 105 I CB 0.449 38.407 38.000 -0.070 0.000 1.289 105 I HN 0.697 nan 8.210 nan 0.000 0.438 106 I N 5.661 126.195 120.570 -0.060 0.000 4.454 106 I HA -0.335 3.835 4.170 -0.000 0.000 0.102 106 I C 1.046 177.148 176.117 -0.025 0.000 0.675 106 I CA 1.647 62.910 61.300 -0.062 0.000 0.697 106 I CB -1.281 36.674 38.000 -0.075 0.000 0.581 106 I HN 1.046 nan 8.210 nan 0.000 0.219 107 A N -0.992 121.804 122.820 -0.039 0.000 2.111 107 A HA 0.227 4.547 4.320 -0.000 0.000 0.230 107 A C -2.314 175.219 177.584 -0.086 0.000 2.725 107 A CA -0.902 51.102 52.037 -0.055 0.000 2.096 107 A CB -2.262 16.710 19.000 -0.046 0.000 0.237 107 A HN 0.331 nan 8.150 nan 0.000 0.930 108 P HA 0.109 nan 4.420 nan 0.000 0.273 108 P C 0.289 177.547 177.300 -0.072 0.000 1.248 108 P CA 0.374 63.405 63.100 -0.114 0.000 0.817 108 P CB 0.337 32.094 31.700 0.095 0.000 0.995 109 D N 0.425 120.798 120.400 -0.045 0.000 2.497 109 D HA 0.150 4.790 4.640 -0.000 0.000 0.285 109 D C 0.654 177.008 176.300 0.090 0.000 1.452 109 D CA 1.519 55.536 54.000 0.028 0.000 1.132 109 D CB -1.475 39.352 40.800 0.044 0.000 1.132 109 D HN 0.619 nan 8.370 nan 0.000 0.555 110 G N 3.893 112.758 108.800 0.108 0.000 2.370 110 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.295 110 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.295 110 G C 0.158 175.107 174.900 0.082 0.000 1.045 110 G CA -0.223 45.025 45.100 0.247 0.000 1.199 110 G HN 0.424 nan 8.290 nan 0.000 0.513 111 L N -0.900 120.250 121.223 -0.122 0.000 2.642 111 L HA 0.734 5.074 4.340 -0.000 0.000 0.229 111 L C 0.832 177.631 176.870 -0.119 0.000 1.179 111 L CA -0.082 54.712 54.840 -0.076 0.000 0.834 111 L CB 0.738 42.745 42.059 -0.087 0.000 1.515 111 L HN 0.568 nan 8.230 nan 0.000 0.512 112 Q N -1.096 118.660 119.800 -0.073 0.000 2.320 112 Q HA 0.376 4.716 4.340 -0.000 0.000 0.272 112 Q C -1.063 174.900 176.000 -0.061 0.000 1.023 112 Q CA -0.601 55.166 55.803 -0.060 0.000 0.855 112 Q CB 2.860 31.608 28.738 0.017 0.000 1.367 112 Q HN 0.352 nan 8.270 nan 0.000 0.406 113 V N 1.008 120.879 119.914 -0.071 0.000 2.902 113 V HA 0.147 4.267 4.120 -0.000 0.000 0.297 113 V C 1.419 177.480 176.094 -0.055 0.000 1.230 113 V CA 1.289 63.546 62.300 -0.071 0.000 1.344 113 V CB -0.596 31.191 31.823 -0.061 0.000 0.889 113 V HN 1.126 nan 8.190 nan 0.000 0.515 114 G N 2.097 110.856 108.800 -0.068 0.000 2.347 114 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.247 114 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.247 114 G C 0.382 175.260 174.900 -0.037 0.000 1.037 114 G CA 0.633 45.701 45.100 -0.054 0.000 0.622 114 G HN 1.447 nan 8.290 nan 0.000 0.521 115 Q N 0.604 120.386 119.800 -0.031 0.000 2.614 115 Q HA 0.465 4.805 4.340 -0.000 0.000 0.244 115 Q C 0.229 176.218 176.000 -0.018 0.000 1.097 115 Q CA 0.391 56.184 55.803 -0.017 0.000 0.986 115 Q CB 0.456 29.188 28.738 -0.010 0.000 1.308 115 Q HN 0.532 nan 8.270 nan 0.000 0.546 116 Q N 0.407 120.204 119.800 -0.005 0.000 2.306 116 Q HA 0.625 4.965 4.340 -0.000 0.000 0.265 116 Q C -1.726 174.278 176.000 0.006 0.000 1.022 116 Q CA -0.835 54.968 55.803 -0.000 0.000 0.853 116 Q CB 2.088 30.834 28.738 0.013 0.000 1.327 116 Q HN 0.582 nan 8.270 nan 0.000 0.449 117 V N 2.446 122.364 119.914 0.006 0.000 3.225 117 V HA 0.507 4.627 4.120 -0.000 0.000 0.293 117 V C -0.744 175.371 176.094 0.034 0.000 1.405 117 V CA -0.463 61.850 62.300 0.022 0.000 1.038 117 V CB 2.496 34.325 31.823 0.011 0.000 1.123 117 V HN 0.799 nan 8.190 nan 0.000 0.447 118 V N 0.222 120.181 119.914 0.074 0.000 4.247 118 V HA 1.106 5.226 4.120 -0.000 0.000 0.311 118 V C -0.252 175.940 176.094 0.164 0.000 1.570 118 V CA -0.219 62.154 62.300 0.122 0.000 0.886 118 V CB 0.955 32.862 31.823 0.139 0.000 1.146 118 V HN 1.910 nan 8.190 nan 0.000 0.470 119 A N -1.781 121.168 122.820 0.215 0.000 2.441 119 A HA 0.828 5.148 4.320 -0.000 0.000 0.295 119 A C -0.271 177.521 177.584 0.348 0.000 0.992 119 A CA 0.531 52.747 52.037 0.299 0.000 0.603 119 A CB 0.454 19.690 19.000 0.394 0.000 1.385 119 A HN 2.808 nan 8.150 nan 0.000 0.470 120 G N -1.487 107.586 108.800 0.455 0.000 2.423 120 G HA2 0.406 4.366 3.960 -0.000 0.000 0.684 120 G HA3 0.406 4.366 3.960 -0.000 0.000 0.684 120 G C -2.206 172.943 174.900 0.416 0.000 1.309 120 G CA 0.187 45.554 45.100 0.445 0.000 0.950 120 G HN 1.083 nan 8.290 nan 0.000 0.587 121 P HA -0.231 nan 4.420 nan 0.000 0.221 121 P C 0.736 178.131 177.300 0.159 0.000 1.156 121 P CA 2.642 66.042 63.100 0.499 0.000 0.817 121 P CB -0.029 31.799 31.700 0.213 0.000 0.731 122 D N -6.038 114.471 120.400 0.182 0.000 1.861 122 D HA 0.030 4.670 4.640 -0.000 0.000 0.637 122 D C 0.329 176.676 176.300 0.077 0.000 0.769 122 D CA 0.363 54.323 54.000 -0.067 0.000 1.136 122 D CB -0.982 39.737 40.800 -0.136 0.000 1.415 122 D HN 0.097 nan 8.370 nan 0.000 0.465 123 A N 2.948 125.853 122.820 0.141 0.000 2.340 123 A HA -0.010 4.310 4.320 -0.000 0.000 0.289 123 A C -2.070 175.563 177.584 0.082 0.000 1.330 123 A CA 0.569 52.681 52.037 0.124 0.000 1.433 123 A CB -0.762 18.340 19.000 0.170 0.000 0.859 123 A HN 0.319 nan 8.150 nan 0.000 0.363 124 P HA 0.001 nan 4.420 nan 0.000 0.261 124 P C 0.454 177.784 177.300 0.050 0.000 1.203 124 P CA 0.032 63.158 63.100 0.044 0.000 0.767 124 P CB 0.184 31.907 31.700 0.039 0.000 0.785 125 I N 3.639 124.235 120.570 0.043 0.000 3.424 125 I HA -0.176 3.994 4.170 -0.000 0.000 0.335 125 I C 1.126 177.267 176.117 0.039 0.000 0.845 125 I CA 1.530 62.856 61.300 0.042 0.000 2.610 125 I CB -1.991 36.029 38.000 0.033 0.000 1.609 125 I HN 0.521 nan 8.210 nan 0.000 1.217 126 Q N -0.156 119.671 119.800 0.045 0.000 2.345 126 Q HA 0.456 4.796 4.340 -0.000 0.000 0.275 126 Q C -0.622 175.411 176.000 0.055 0.000 1.063 126 Q CA -0.983 54.847 55.803 0.046 0.000 0.819 126 Q CB 2.086 30.849 28.738 0.041 0.000 1.356 126 Q HN -0.059 nan 8.270 nan 0.000 0.418 127 V N 2.818 122.769 119.914 0.062 0.000 2.810 127 V HA -0.004 4.116 4.120 -0.000 0.000 0.290 127 V C 1.314 177.452 176.094 0.073 0.000 1.029 127 V CA 2.136 64.484 62.300 0.080 0.000 1.219 127 V CB -1.059 30.813 31.823 0.083 0.000 0.829 127 V HN 1.151 nan 8.190 nan 0.000 0.457 128 G N 3.848 112.699 108.800 0.086 0.000 3.031 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.198 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.198 128 G C 0.106 175.048 174.900 0.071 0.000 1.242 128 G CA -0.033 45.108 45.100 0.068 0.000 0.878 128 G HN 0.662 nan 8.290 nan 0.000 0.493 129 N N 1.431 120.176 118.700 0.076 0.000 2.326 129 N HA 0.607 5.347 4.740 -0.000 0.000 0.239 129 N C 0.188 175.774 175.510 0.126 0.000 1.301 129 N CA 0.890 54.003 53.050 0.104 0.000 0.909 129 N CB 0.943 39.492 38.487 0.103 0.000 1.156 129 N HN 1.019 nan 8.380 nan 0.000 0.462 130 A N 0.024 122.968 122.820 0.207 0.000 2.413 130 A HA 0.787 5.107 4.320 -0.000 0.000 0.307 130 A C -1.567 176.194 177.584 0.295 0.000 1.087 130 A CA -0.394 51.803 52.037 0.267 0.000 0.750 130 A CB 0.959 20.227 19.000 0.446 0.000 1.296 130 A HN 0.426 nan 8.150 nan 0.000 0.423 131 L N 1.427 122.666 121.223 0.027 0.000 2.434 131 L HA 0.669 5.009 4.340 -0.000 0.000 0.260 131 L C -2.548 173.548 176.870 -1.290 0.000 0.983 131 L CA -1.806 52.831 54.840 -0.339 0.000 0.820 131 L CB 2.716 44.725 42.059 -0.084 0.000 1.361 131 L HN 0.512 nan 8.230 nan 0.000 0.410 132 P HA 0.163 nan 4.420 nan 0.000 0.271 132 P C 1.071 177.780 177.300 -0.985 0.000 1.216 132 P CA -0.229 61.806 63.100 -1.775 0.000 0.776 132 P CB 0.795 31.750 31.700 -1.241 0.000 0.881 133 L N 3.220 124.068 121.223 -0.624 0.000 2.013 133 L HA -0.374 3.966 4.340 -0.000 0.000 0.239 133 L C 2.704 179.364 176.870 -0.350 0.000 1.100 133 L CA 2.727 57.355 54.840 -0.355 0.000 0.826 133 L CB -1.957 39.970 42.059 -0.220 0.000 0.921 133 L HN 0.422 nan 8.230 nan 0.000 0.445 134 R N -0.006 120.284 120.500 -0.349 0.000 2.424 134 R HA -0.269 4.071 4.340 -0.000 0.000 0.257 134 R C 1.653 177.932 176.300 -0.036 0.000 1.058 134 R CA 2.496 58.455 56.100 -0.236 0.000 0.959 134 R CB -1.496 28.627 30.300 -0.294 0.000 0.886 134 R HN 0.335 nan 8.270 nan 0.000 0.476 135 F N 1.013 120.889 119.950 -0.124 0.000 2.731 135 F HA 0.359 4.886 4.527 -0.000 0.000 0.304 135 F C 0.887 176.641 175.800 -0.077 0.000 1.133 135 F CA -1.759 56.188 58.000 -0.089 0.000 1.380 135 F CB -0.692 38.252 39.000 -0.093 0.000 1.079 135 F HN -0.086 nan 8.300 nan 0.000 0.550 136 I N 3.648 124.238 120.570 0.034 0.000 2.948 136 I HA -0.042 4.128 4.170 -0.000 0.000 0.290 136 I C -1.810 174.324 176.117 0.030 0.000 1.226 136 I CA -0.900 60.400 61.300 0.000 0.000 1.413 136 I CB 0.408 38.389 38.000 -0.032 0.000 1.352 136 I HN -0.105 nan 8.210 nan 0.000 0.597 137 P HA 0.184 nan 4.420 nan 0.000 0.199 137 P C -0.573 176.736 177.300 0.014 0.000 1.855 137 P CA -0.385 62.728 63.100 0.022 0.000 1.268 137 P CB 0.889 32.602 31.700 0.023 0.000 1.630 138 V N 2.913 122.835 119.914 0.013 0.000 2.756 138 V HA 0.023 4.143 4.120 -0.000 0.000 0.274 138 V C 1.727 177.828 176.094 0.011 0.000 0.959 138 V CA 2.501 64.807 62.300 0.011 0.000 1.172 138 V CB -1.031 30.799 31.823 0.012 0.000 0.878 138 V HN 0.942 nan 8.190 nan 0.000 0.459 139 G N 3.061 111.868 108.800 0.011 0.000 2.935 139 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.213 139 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.213 139 G C 0.211 175.120 174.900 0.014 0.000 0.984 139 G CA 0.035 45.143 45.100 0.012 0.000 0.790 139 G HN 0.863 nan 8.290 nan 0.000 0.538 140 T N -0.852 113.711 114.554 0.014 0.000 2.771 140 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 140 T C -0.119 174.592 174.700 0.019 0.000 1.005 140 T CA -0.244 61.866 62.100 0.017 0.000 0.944 140 T CB 2.314 71.190 68.868 0.014 0.000 1.147 140 T HN 0.855 nan 8.240 nan 0.000 0.534 141 V N 0.738 120.667 119.914 0.025 0.000 2.777 141 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 141 V C -0.003 176.114 176.094 0.038 0.000 1.112 141 V CA -0.760 61.562 62.300 0.037 0.000 0.917 141 V CB 1.402 33.259 31.823 0.057 0.000 1.018 141 V HN 1.129 nan 8.190 nan 0.000 0.426 142 V N 0.951 120.873 119.914 0.012 0.000 3.204 142 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 142 V C -0.699 175.387 176.094 -0.013 0.000 1.324 142 V CA -0.508 61.717 62.300 -0.125 0.000 1.042 142 V CB 2.226 33.920 31.823 -0.215 0.000 1.167 142 V HN 1.105 nan 8.190 nan 0.000 0.478 143 H N -2.423 116.669 119.070 0.037 0.000 3.001 143 H HA 0.686 5.242 4.556 -0.000 0.000 0.266 143 H C 0.522 175.879 175.328 0.049 0.000 1.532 143 H CA -0.473 55.597 56.048 0.036 0.000 1.187 143 H CB 0.925 30.703 29.762 0.026 0.000 1.881 143 H HN 2.084 nan 8.280 nan 0.000 0.643 144 A N -0.357 122.576 122.820 0.189 0.000 3.132 144 A HA -0.228 4.092 4.320 -0.000 0.000 0.266 144 A C 0.607 178.264 177.584 0.122 0.000 1.216 144 A CA 0.885 52.998 52.037 0.127 0.000 0.985 144 A CB -2.611 16.449 19.000 0.100 0.000 1.102 144 A HN 0.673 nan 8.150 nan 0.000 0.833 145 V N 1.529 121.498 119.914 0.092 0.000 2.699 145 V HA 0.049 4.169 4.120 -0.000 0.000 0.296 145 V C 0.818 176.980 176.094 0.112 0.000 1.030 145 V CA 1.605 63.953 62.300 0.081 0.000 1.219 145 V CB 0.153 32.010 31.823 0.057 0.000 0.848 145 V HN 0.552 nan 8.190 nan 0.000 0.468 146 E N 6.216 126.495 120.200 0.131 0.000 2.092 146 E HA 0.401 4.751 4.350 -0.000 0.000 0.271 146 E C -0.186 176.474 176.600 0.102 0.000 0.919 146 E CA -0.657 55.829 56.400 0.144 0.000 0.760 146 E CB 1.206 31.027 29.700 0.202 0.000 1.106 146 E HN 0.669 nan 8.360 nan 0.000 0.408 147 L N 1.630 122.904 121.223 0.085 0.000 2.540 147 L HA 0.342 4.682 4.340 -0.000 0.000 0.215 147 L C 0.205 177.143 176.870 0.113 0.000 1.204 147 L CA -0.896 53.981 54.840 0.063 0.000 0.841 147 L CB -0.210 41.876 42.059 0.046 0.000 1.420 147 L HN 0.475 nan 8.230 nan 0.000 0.519 148 E N -1.429 118.885 120.200 0.189 0.000 1.626 148 E HA -0.177 4.173 4.350 -0.000 0.000 0.273 148 E C -2.248 174.412 176.600 0.101 0.000 1.490 148 E CA -0.342 56.190 56.400 0.220 0.000 0.961 148 E CB -1.641 28.142 29.700 0.138 0.000 0.824 148 E HN 0.453 nan 8.360 nan 0.000 0.316 149 P HA -0.195 nan 4.420 nan 0.000 0.261 149 P C 0.128 177.416 177.300 -0.020 0.000 1.158 149 P CA 0.926 64.005 63.100 -0.034 0.000 0.758 149 P CB 0.386 32.006 31.700 -0.133 0.000 0.763 150 K N -0.326 120.068 120.400 -0.009 0.000 3.615 150 K HA -0.196 4.124 4.320 -0.000 0.000 0.264 150 K C -0.221 176.443 176.600 0.108 0.000 1.090 150 K CA 1.170 57.487 56.287 0.050 0.000 1.058 150 K CB -1.291 31.218 32.500 0.015 0.000 1.304 150 K HN 0.484 nan 8.250 nan 0.000 0.513 151 K N 2.084 122.544 120.400 0.099 0.000 2.250 151 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 151 K C 0.367 177.051 176.600 0.140 0.000 1.098 151 K CA 0.297 56.645 56.287 0.102 0.000 0.916 151 K CB 1.251 33.796 32.500 0.076 0.000 1.209 151 K HN 0.308 nan 8.250 nan 0.000 0.461 152 G N 2.950 111.845 108.800 0.160 0.000 2.580 152 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.289 152 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.289 152 G C 0.538 175.610 174.900 0.287 0.000 0.118 152 G CA 0.107 45.333 45.100 0.210 0.000 1.158 152 G HN 0.905 nan 8.290 nan 0.000 0.544 153 A N 2.927 125.958 122.820 0.352 0.000 1.945 153 A HA 0.035 4.355 4.320 -0.000 0.000 0.328 153 A C 1.372 179.131 177.584 0.291 0.000 1.266 153 A CA 1.643 53.873 52.037 0.320 0.000 1.431 153 A CB -0.470 18.691 19.000 0.267 0.000 0.719 153 A HN 1.564 nan 8.150 nan 0.000 0.284 154 K N 1.763 122.294 120.400 0.219 0.000 2.336 154 K HA 0.411 4.731 4.320 -0.000 0.000 0.290 154 K C 0.009 176.694 176.600 0.141 0.000 1.067 154 K CA 0.145 56.534 56.287 0.170 0.000 0.962 154 K CB 0.160 32.734 32.500 0.124 0.000 1.008 154 K HN 1.363 nan 8.250 nan 0.000 0.467 155 L N 1.966 123.279 121.223 0.149 0.000 2.959 155 L HA -0.117 4.223 4.340 -0.000 0.000 0.590 155 L C -0.790 176.165 176.870 0.141 0.000 1.313 155 L CA 0.425 55.337 54.840 0.119 0.000 1.058 155 L CB -1.217 40.894 42.059 0.086 0.000 1.966 155 L HN 0.824 nan 8.230 nan 0.000 0.756 156 A N 2.574 125.509 122.820 0.191 0.000 3.030 156 A HA 0.355 4.675 4.320 -0.000 0.000 0.273 156 A C 1.065 178.735 177.584 0.143 0.000 1.841 156 A CA -0.267 51.880 52.037 0.183 0.000 1.479 156 A CB -0.340 18.827 19.000 0.279 0.000 1.048 156 A HN 0.455 nan 8.150 nan 0.000 0.612 157 R N 1.114 121.691 120.500 0.128 0.000 4.678 157 R HA -0.170 4.170 4.340 -0.000 0.000 0.142 157 R C 1.414 177.760 176.300 0.077 0.000 0.384 157 R CA 0.660 56.822 56.100 0.103 0.000 0.895 157 R CB -2.273 28.105 30.300 0.129 0.000 1.017 157 R HN 0.817 nan 8.270 nan 0.000 0.326 158 A N 2.518 125.389 122.820 0.085 0.000 2.807 158 A HA -0.299 4.021 4.320 -0.000 0.000 0.224 158 A C 1.781 179.395 177.584 0.050 0.000 1.191 158 A CA 2.449 54.535 52.037 0.083 0.000 1.069 158 A CB -0.969 18.084 19.000 0.089 0.000 0.647 158 A HN 0.676 nan 8.150 nan 0.000 0.512 159 A N -0.938 121.916 122.820 0.057 0.000 2.307 159 A HA 0.462 4.782 4.320 -0.000 0.000 0.218 159 A C 1.584 179.175 177.584 0.012 0.000 1.228 159 A CA 1.004 53.065 52.037 0.040 0.000 0.857 159 A CB -1.040 18.008 19.000 0.080 0.000 0.897 159 A HN 1.633 nan 8.150 nan 0.000 0.495 160 G N 1.907 110.722 108.800 0.026 0.000 2.946 160 G HA2 0.154 4.114 3.960 -0.000 0.000 0.246 160 G HA3 0.154 4.114 3.960 -0.000 0.000 0.246 160 G C 0.405 175.322 174.900 0.029 0.000 0.822 160 G CA 0.529 45.647 45.100 0.029 0.000 1.943 160 G HN 0.435 nan 8.290 nan 0.000 0.580 161 T N -0.016 114.541 114.554 0.006 0.000 2.758 161 T HA 0.339 4.689 4.350 -0.000 0.000 0.281 161 T C 1.015 175.734 174.700 0.032 0.000 0.963 161 T CA 0.383 62.489 62.100 0.011 0.000 1.201 161 T CB 0.391 69.253 68.868 -0.010 0.000 0.906 161 T HN 0.789 nan 8.240 nan 0.000 0.528 162 S N -0.452 115.284 115.700 0.061 0.000 4.183 162 S HA 0.239 4.709 4.470 -0.000 0.000 0.088 162 S C 0.332 174.965 174.600 0.054 0.000 0.846 162 S CA -0.346 57.883 58.200 0.049 0.000 1.052 162 S CB -0.839 62.380 63.200 0.032 0.000 0.789 162 S HN 1.098 nan 8.310 nan 0.000 0.745 163 A N 2.270 125.136 122.820 0.076 0.000 2.671 163 A HA 0.550 4.870 4.320 -0.000 0.000 0.306 163 A C 0.295 177.901 177.584 0.036 0.000 1.473 163 A CA -0.046 52.022 52.037 0.052 0.000 1.155 163 A CB 0.069 19.098 19.000 0.048 0.000 1.123 163 A HN 0.473 nan 8.150 nan 0.000 0.545 164 Q N 2.931 122.747 119.800 0.028 0.000 2.360 164 Q HA 0.293 4.633 4.340 -0.000 0.000 0.254 164 Q C -1.028 174.981 176.000 0.015 0.000 0.975 164 Q CA -0.702 55.114 55.803 0.021 0.000 0.912 164 Q CB 0.502 29.252 28.738 0.019 0.000 1.212 164 Q HN 0.581 nan 8.270 nan 0.000 0.452 165 I N 4.430 125.006 120.570 0.011 0.000 2.725 165 I HA -0.124 4.046 4.170 -0.000 0.000 0.296 165 I C 0.650 176.773 176.117 0.011 0.000 1.155 165 I CA 0.677 61.980 61.300 0.006 0.000 1.450 165 I CB 0.020 38.021 38.000 0.001 0.000 1.478 165 I HN 0.481 nan 8.210 nan 0.000 0.642 166 Q N 5.527 125.335 119.800 0.013 0.000 3.207 166 Q HA 0.503 4.843 4.340 -0.000 0.000 0.335 166 Q C 0.436 176.444 176.000 0.015 0.000 1.374 166 Q CA 0.332 56.143 55.803 0.014 0.000 1.023 166 Q CB -0.159 28.588 28.738 0.015 0.000 1.576 166 Q HN 0.845 nan 8.270 nan 0.000 0.515 167 G N 1.330 110.138 108.800 0.014 0.000 2.757 167 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.638 167 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.638 167 G C -1.077 173.834 174.900 0.019 0.000 1.344 167 G CA -0.796 44.313 45.100 0.015 0.000 0.855 167 G HN 0.432 nan 8.290 nan 0.000 0.537 168 R N 0.156 120.668 120.500 0.021 0.000 2.807 168 R HA 0.715 5.055 4.340 -0.000 0.000 0.276 168 R C -0.867 175.451 176.300 0.031 0.000 0.979 168 R CA -0.740 55.377 56.100 0.029 0.000 0.928 168 R CB 2.174 32.490 30.300 0.027 0.000 1.191 168 R HN 0.905 nan 8.270 nan 0.000 0.471 169 E N 0.554 120.782 120.200 0.048 0.000 2.343 169 E HA 0.389 4.739 4.350 -0.000 0.000 0.286 169 E C 0.148 176.796 176.600 0.079 0.000 0.915 169 E CA 0.060 56.487 56.400 0.044 0.000 0.784 169 E CB 1.210 30.923 29.700 0.022 0.000 1.251 169 E HN 0.699 nan 8.360 nan 0.000 0.407 170 G N 4.066 112.906 108.800 0.066 0.000 2.611 170 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.301 170 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.301 170 G C 0.291 175.254 174.900 0.106 0.000 1.233 170 G CA 0.347 45.501 45.100 0.089 0.000 0.993 170 G HN 0.654 nan 8.290 nan 0.000 0.553 171 D N 0.295 120.788 120.400 0.154 0.000 2.427 171 D HA 0.350 4.990 4.640 -0.000 0.000 0.224 171 D C -0.540 175.818 176.300 0.097 0.000 1.157 171 D CA 0.270 54.328 54.000 0.098 0.000 0.828 171 D CB 0.152 40.989 40.800 0.062 0.000 0.974 171 D HN 0.274 nan 8.370 nan 0.000 0.498 172 Y N -0.181 120.132 120.300 0.021 0.000 2.373 172 Y HA 0.255 4.805 4.550 -0.000 0.000 0.336 172 Y C 0.179 176.066 175.900 -0.021 0.000 0.979 172 Y CA -0.906 57.184 58.100 -0.018 0.000 1.080 172 Y CB 1.734 40.170 38.460 -0.040 0.000 1.190 172 Y HN -0.320 nan 8.280 nan 0.000 0.446 173 V N 4.196 124.188 119.914 0.130 0.000 2.863 173 V HA 0.323 4.443 4.120 -0.000 0.000 0.307 173 V C -0.325 175.816 176.094 0.080 0.000 1.061 173 V CA -0.802 61.539 62.300 0.068 0.000 1.024 173 V CB 1.353 33.187 31.823 0.018 0.000 1.049 173 V HN 0.458 nan 8.190 nan 0.000 0.471 174 I N 3.565 124.164 120.570 0.049 0.000 2.337 174 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 174 I C -0.252 175.882 176.117 0.028 0.000 1.041 174 I CA 0.146 61.469 61.300 0.039 0.000 1.199 174 I CB 0.980 38.998 38.000 0.030 0.000 1.370 174 I HN 0.361 nan 8.210 nan 0.000 0.470 175 L N 6.507 127.746 121.223 0.027 0.000 2.325 175 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 175 L C 0.236 177.116 176.870 0.016 0.000 1.054 175 L CA -0.739 54.112 54.840 0.019 0.000 0.804 175 L CB 1.297 43.366 42.059 0.018 0.000 1.200 175 L HN 0.651 nan 8.230 nan 0.000 0.436 176 R N 5.394 125.903 120.500 0.015 0.000 2.287 176 R HA 0.450 4.790 4.340 -0.000 0.000 0.327 176 R C -0.961 175.348 176.300 0.016 0.000 1.109 176 R CA -0.500 55.608 56.100 0.013 0.000 1.013 176 R CB -0.018 30.290 30.300 0.014 0.000 1.126 176 R HN 0.584 nan 8.270 nan 0.000 0.503 177 L N 4.085 125.315 121.223 0.012 0.000 2.334 177 L HA 0.658 4.998 4.340 -0.000 0.000 0.277 177 L C -1.666 175.211 176.870 0.013 0.000 1.075 177 L CA -2.225 52.625 54.840 0.015 0.000 0.804 177 L CB 0.467 42.532 42.059 0.009 0.000 1.174 177 L HN 0.408 nan 8.230 nan 0.000 0.438 178 P HA -0.384 nan 4.420 nan 0.000 0.233 178 P C 1.306 178.608 177.300 0.004 0.000 0.947 178 P CA 2.089 65.199 63.100 0.016 0.000 1.064 178 P CB -0.383 31.331 31.700 0.023 0.000 0.664 179 S N -1.104 114.596 115.700 0.001 0.000 2.863 179 S HA -0.293 4.177 4.470 -0.000 0.000 0.371 179 S C 1.292 175.886 174.600 -0.010 0.000 1.484 179 S CA 2.737 60.932 58.200 -0.008 0.000 1.040 179 S CB -2.325 60.867 63.200 -0.013 0.000 1.198 179 S HN 1.323 nan 8.310 nan 0.000 0.450 180 G N 0.107 108.902 108.800 -0.009 0.000 2.587 180 G HA2 0.341 4.301 3.960 -0.000 0.000 0.216 180 G HA3 0.341 4.301 3.960 -0.000 0.000 0.216 180 G C -0.695 174.197 174.900 -0.013 0.000 1.124 180 G CA 0.166 45.260 45.100 -0.009 0.000 0.858 180 G HN 0.766 nan 8.290 nan 0.000 0.523 181 E N -0.551 119.641 120.200 -0.014 0.000 2.433 181 E HA 0.829 5.179 4.350 -0.000 0.000 0.273 181 E C -0.617 175.974 176.600 -0.014 0.000 0.950 181 E CA -0.802 55.584 56.400 -0.023 0.000 0.796 181 E CB 1.654 31.328 29.700 -0.044 0.000 1.330 181 E HN 0.256 nan 8.360 nan 0.000 0.455 182 L N 2.102 123.315 121.223 -0.016 0.000 2.401 182 L HA 0.567 4.907 4.340 -0.000 0.000 0.263 182 L C -0.170 176.696 176.870 -0.007 0.000 1.004 182 L CA -0.473 54.369 54.840 0.003 0.000 0.881 182 L CB 1.306 43.383 42.059 0.030 0.000 1.219 182 L HN 0.213 nan 8.230 nan 0.000 0.441 183 R N 2.397 122.888 120.500 -0.016 0.000 2.732 183 R HA 0.591 4.931 4.340 -0.000 0.000 0.278 183 R C -0.707 175.597 176.300 0.008 0.000 0.976 183 R CA -0.736 55.345 56.100 -0.032 0.000 0.963 183 R CB 1.895 32.168 30.300 -0.046 0.000 1.150 183 R HN 0.411 nan 8.270 nan 0.000 0.478 184 K N 1.201 121.602 120.400 0.002 0.000 2.106 184 K HA 0.535 4.855 4.320 -0.000 0.000 0.246 184 K C -1.050 175.718 176.600 0.279 0.000 0.987 184 K CA -0.861 55.485 56.287 0.099 0.000 0.904 184 K CB 1.881 34.330 32.500 -0.086 0.000 1.071 184 K HN 0.183 nan 8.250 nan 0.000 0.453 185 V N 1.742 121.829 119.914 0.288 0.000 2.817 185 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 185 V C -1.304 174.635 176.094 -0.258 0.000 1.151 185 V CA -1.238 61.029 62.300 -0.055 0.000 0.929 185 V CB 1.451 33.254 31.823 -0.034 0.000 1.030 185 V HN 0.813 nan 8.190 nan 0.000 0.427 186 H N 2.369 121.123 119.070 -0.526 0.000 2.975 186 H HA 0.342 4.898 4.556 -0.000 0.000 0.303 186 H C 1.496 176.668 175.328 -0.260 0.000 1.023 186 H CA 0.044 55.800 56.048 -0.488 0.000 1.473 186 H CB 0.118 29.527 29.762 -0.589 0.000 1.498 186 H HN 0.798 nan 8.280 nan 0.000 0.549 187 G N 3.369 112.124 108.800 -0.076 0.000 2.785 187 G HA2 -0.461 3.498 3.960 -0.000 0.000 0.225 187 G HA3 -0.461 3.498 3.960 -0.000 0.000 0.225 187 G C 1.212 175.968 174.900 -0.240 0.000 1.093 187 G CA 1.545 46.558 45.100 -0.145 0.000 0.740 187 G HN 0.719 nan 8.290 nan 0.000 0.629 188 E N 0.067 120.150 120.200 -0.195 0.000 2.153 188 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 188 E C 2.067 178.545 176.600 -0.203 0.000 0.988 188 E CA 0.761 57.024 56.400 -0.228 0.000 0.811 188 E CB -0.919 28.672 29.700 -0.183 0.000 0.746 188 E HN 0.575 nan 8.360 nan 0.000 0.466 189 C N 0.083 119.309 119.300 -0.123 0.000 2.962 189 C HA 0.076 4.536 4.460 -0.000 0.000 0.270 189 C C 0.706 175.662 174.990 -0.057 0.000 1.397 189 C CA -0.310 58.686 59.018 -0.037 0.000 1.864 189 C CB -0.568 27.184 27.740 0.020 0.000 2.095 189 C HN 0.292 nan 8.230 nan 0.000 0.671 190 Y N -1.100 119.103 120.300 -0.163 0.000 2.588 190 Y HA 0.601 5.151 4.550 -0.000 0.000 0.343 190 Y C 0.049 175.921 175.900 -0.046 0.000 1.065 190 Y CA -0.061 57.936 58.100 -0.171 0.000 1.038 190 Y CB 1.546 39.819 38.460 -0.312 0.000 1.297 190 Y HN 0.922 nan 8.280 nan 0.000 0.467 191 A N 1.004 123.856 122.820 0.055 0.000 2.515 191 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 191 A C -1.240 176.367 177.584 0.038 0.000 1.059 191 A CA -0.756 51.302 52.037 0.035 0.000 0.698 191 A CB 1.157 20.107 19.000 -0.082 0.000 1.289 191 A HN 0.542 nan 8.150 nan 0.000 0.404 192 T N 1.205 115.695 114.554 -0.108 0.000 2.889 192 T HA 0.451 4.801 4.350 -0.000 0.000 0.291 192 T C 0.056 174.478 174.700 -0.465 0.000 0.995 192 T CA -0.244 61.758 62.100 -0.163 0.000 1.092 192 T CB 1.064 69.871 68.868 -0.101 0.000 0.954 192 T HN 0.504 nan 8.240 nan 0.000 0.506 193 V N 3.651 123.453 119.914 -0.186 0.000 2.408 193 V HA 0.629 4.749 4.120 -0.000 0.000 0.267 193 V C 1.039 177.162 176.094 0.049 0.000 1.047 193 V CA 0.769 63.010 62.300 -0.099 0.000 0.937 193 V CB -0.186 31.641 31.823 0.007 0.000 0.999 193 V HN 1.278 nan 8.190 nan 0.000 0.472 194 G N 4.153 113.011 108.800 0.097 0.000 2.250 194 G HA2 0.447 4.407 3.960 -0.000 0.000 0.189 194 G HA3 0.447 4.407 3.960 -0.000 0.000 0.189 194 G C -0.484 174.661 174.900 0.409 0.000 1.298 194 G CA 0.284 45.542 45.100 0.263 0.000 1.246 194 G HN 1.385 nan 8.290 nan 0.000 0.513 195 A N -1.528 121.443 122.820 0.251 0.000 2.524 195 A HA 0.957 5.277 4.320 -0.000 0.000 0.286 195 A C 0.794 178.190 177.584 -0.314 0.000 1.203 195 A CA 0.391 52.445 52.037 0.029 0.000 0.736 195 A CB 0.849 19.875 19.000 0.043 0.000 1.322 195 A HN 1.844 nan 8.150 nan 0.000 0.424 196 V N -0.576 119.180 119.914 -0.262 0.000 4.131 196 V HA 0.273 4.393 4.120 -0.000 0.000 0.266 196 V C 1.823 177.843 176.094 -0.123 0.000 0.870 196 V CA 1.654 63.812 62.300 -0.237 0.000 0.868 196 V CB 0.032 31.791 31.823 -0.107 0.000 1.173 196 V HN 1.409 nan 8.190 nan 0.000 0.404 197 G N -0.768 108.008 108.800 -0.041 0.000 3.430 197 G HA2 0.211 4.171 3.960 -0.000 0.000 0.222 197 G HA3 0.211 4.171 3.960 -0.000 0.000 0.222 197 G C -0.127 174.836 174.900 0.104 0.000 1.102 197 G CA 0.249 45.361 45.100 0.019 0.000 0.927 197 G HN 0.556 nan 8.290 nan 0.000 0.597 198 N N -0.633 118.119 118.700 0.086 0.000 2.367 198 N HA 0.648 5.388 4.740 -0.000 0.000 0.278 198 N C 0.125 175.627 175.510 -0.013 0.000 1.117 198 N CA 0.237 53.350 53.050 0.105 0.000 0.867 198 N CB 1.969 40.633 38.487 0.295 0.000 1.649 198 N HN 0.043 nan 8.380 nan 0.000 0.479 199 A N 2.084 124.794 122.820 -0.182 0.000 1.773 199 A HA 0.187 4.507 4.320 -0.000 0.000 0.210 199 A C 0.970 178.377 177.584 -0.295 0.000 1.775 199 A CA 0.306 52.226 52.037 -0.194 0.000 1.157 199 A CB -0.053 18.850 19.000 -0.162 0.000 1.119 199 A HN 0.647 nan 8.150 nan 0.000 0.501 200 D N 0.705 120.780 120.400 -0.541 0.000 2.116 200 D HA -0.283 4.357 4.640 -0.000 0.000 0.193 200 D C 1.625 177.801 176.300 -0.206 0.000 0.998 200 D CA 2.134 55.825 54.000 -0.516 0.000 0.836 200 D CB -0.717 39.525 40.800 -0.932 0.000 0.951 200 D HN 0.709 nan 8.370 nan 0.000 0.449 201 H N 2.216 121.205 119.070 -0.134 0.000 2.362 201 H HA -0.167 4.389 4.556 -0.000 0.000 0.294 201 H C 1.640 177.042 175.328 0.124 0.000 1.113 201 H CA 2.320 58.569 56.048 0.334 0.000 1.253 201 H CB -0.146 29.881 29.762 0.442 0.000 1.363 201 H HN -0.098 nan 8.280 nan 0.000 0.494 202 K N 0.513 120.609 120.400 -0.506 0.000 2.097 202 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 202 K C 1.601 178.074 176.600 -0.211 0.000 1.049 202 K CA 1.620 57.610 56.287 -0.494 0.000 0.933 202 K CB -0.175 32.132 32.500 -0.322 0.000 0.717 202 K HN 0.621 nan 8.250 nan 0.000 0.442 203 N N 0.161 118.784 118.700 -0.128 0.000 2.314 203 N HA 0.083 4.823 4.740 -0.000 0.000 0.200 203 N C -0.007 175.504 175.510 0.003 0.000 1.135 203 N CA -0.240 52.773 53.050 -0.061 0.000 0.835 203 N CB 0.235 38.682 38.487 -0.067 0.000 0.989 203 N HN 0.126 nan 8.380 nan 0.000 0.478 204 I N 1.177 121.787 120.570 0.068 0.000 3.045 204 I HA -0.060 4.110 4.170 -0.000 0.000 0.288 204 I C -0.134 176.029 176.117 0.078 0.000 1.238 204 I CA 0.383 61.758 61.300 0.124 0.000 1.396 204 I CB 0.809 38.950 38.000 0.236 0.000 1.355 204 I HN -0.235 nan 8.210 nan 0.000 0.601 205 V N 7.865 127.823 119.914 0.074 0.000 2.419 205 V HA 0.193 4.313 4.120 -0.000 0.000 0.287 205 V C 0.662 176.809 176.094 0.088 0.000 1.017 205 V CA -0.699 61.635 62.300 0.056 0.000 0.844 205 V CB 1.401 33.226 31.823 0.003 0.000 1.011 205 V HN 0.739 nan 8.190 nan 0.000 0.429 206 L N 5.250 126.531 121.223 0.097 0.000 1.944 206 L HA 0.294 4.634 4.340 -0.000 0.000 0.218 206 L C 1.286 178.224 176.870 0.113 0.000 1.075 206 L CA 2.344 57.244 54.840 0.100 0.000 0.767 206 L CB -1.790 40.326 42.059 0.096 0.000 0.890 206 L HN 1.025 nan 8.230 nan 0.000 0.434 207 G N 0.255 109.138 108.800 0.139 0.000 2.460 207 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.208 207 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.208 207 G C -0.279 174.695 174.900 0.124 0.000 1.185 207 G CA 0.115 45.316 45.100 0.167 0.000 1.262 207 G HN 0.458 nan 8.290 nan 0.000 0.522 208 K N 2.132 122.578 120.400 0.077 0.000 2.166 208 K HA 0.568 4.888 4.320 -0.000 0.000 0.273 208 K C 1.624 178.264 176.600 0.068 0.000 1.095 208 K CA 0.987 57.308 56.287 0.056 0.000 0.985 208 K CB 0.285 32.799 32.500 0.023 0.000 1.172 208 K HN 0.991 nan 8.250 nan 0.000 0.401 209 A N 4.812 127.684 122.820 0.087 0.000 1.891 209 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 209 A C 2.051 179.702 177.584 0.111 0.000 1.394 209 A CA 2.392 54.492 52.037 0.104 0.000 0.730 209 A CB -1.929 17.139 19.000 0.113 0.000 0.845 209 A HN 0.991 nan 8.150 nan 0.000 0.471 210 G N -0.340 108.518 108.800 0.095 0.000 2.863 210 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.248 210 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.248 210 G C 1.550 176.495 174.900 0.075 0.000 1.155 210 G CA 2.094 47.228 45.100 0.056 0.000 0.752 210 G HN 0.615 nan 8.290 nan 0.000 0.666 211 R N 0.200 120.716 120.500 0.027 0.000 2.103 211 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 211 R C 2.945 179.284 176.300 0.066 0.000 1.132 211 R CA 1.600 57.717 56.100 0.027 0.000 0.925 211 R CB -1.654 28.651 30.300 0.009 0.000 0.842 211 R HN 0.427 nan 8.270 nan 0.000 0.430 212 S N 0.700 116.442 115.700 0.071 0.000 2.361 212 S HA -0.150 4.320 4.470 -0.000 0.000 0.214 212 S C 1.977 176.629 174.600 0.087 0.000 1.034 212 S CA 1.715 59.957 58.200 0.070 0.000 1.025 212 S CB -0.187 63.058 63.200 0.075 0.000 0.996 212 S HN 0.467 nan 8.310 nan 0.000 0.422 213 R N -0.485 120.080 120.500 0.108 0.000 2.134 213 R HA -0.213 4.127 4.340 -0.000 0.000 0.248 213 R C 2.056 178.403 176.300 0.079 0.000 1.143 213 R CA 2.022 58.180 56.100 0.096 0.000 0.957 213 R CB -1.046 29.323 30.300 0.116 0.000 0.867 213 R HN 0.422 nan 8.270 nan 0.000 0.441 214 W N 1.330 122.583 121.300 -0.078 0.000 2.332 214 W HA -0.040 4.620 4.660 -0.000 0.000 0.321 214 W C 2.315 178.668 176.519 -0.277 0.000 1.219 214 W CA 1.491 58.752 57.345 -0.140 0.000 1.277 214 W CB -0.733 28.631 29.460 -0.161 0.000 1.161 214 W HN -0.029 nan 8.180 nan 0.000 0.476 215 L N -0.103 121.071 121.223 -0.081 0.000 2.021 215 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 215 L C 2.618 179.502 176.870 0.023 0.000 1.074 215 L CA 1.946 56.664 54.840 -0.203 0.000 0.760 215 L CB -1.441 40.592 42.059 -0.043 0.000 0.889 215 L HN 0.170 nan 8.230 nan 0.000 0.433 216 G N -1.835 107.001 108.800 0.061 0.000 2.453 216 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 216 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 216 G C 1.408 176.382 174.900 0.123 0.000 1.201 216 G CA 1.330 46.481 45.100 0.084 0.000 0.784 216 G HN 0.342 nan 8.290 nan 0.000 0.545 217 R N -2.187 118.361 120.500 0.080 0.000 3.067 217 R HA 0.135 4.475 4.340 -0.000 0.000 0.091 217 R C -0.609 175.613 176.300 -0.130 0.000 0.474 217 R CA -0.510 55.596 56.100 0.009 0.000 0.268 217 R CB -0.421 29.858 30.300 -0.034 0.000 0.317 217 R HN 0.005 nan 8.270 nan 0.000 0.316 218 R N 2.014 122.431 120.500 -0.137 0.000 2.466 218 R HA -0.018 4.322 4.340 -0.000 0.000 0.280 218 R C -1.836 174.260 176.300 -0.340 0.000 0.926 218 R CA 0.360 56.352 56.100 -0.179 0.000 1.127 218 R CB -0.241 30.020 30.300 -0.065 0.000 0.871 218 R HN 0.563 nan 8.270 nan 0.000 0.421 219 P HA 0.058 nan 4.420 nan 0.000 0.218 219 P C -0.189 176.538 177.300 -0.956 0.000 1.140 219 P CA 1.049 63.657 63.100 -0.820 0.000 0.883 219 P CB 0.774 31.987 31.700 -0.811 0.000 0.828 220 H N -2.219 116.872 119.070 0.034 0.000 2.918 220 H HA 0.557 5.113 4.556 -0.000 0.000 0.303 220 H C -1.138 174.198 175.328 0.014 0.000 1.380 220 H CA -0.632 55.444 56.048 0.047 0.000 1.134 220 H CB 1.905 31.688 29.762 0.035 0.000 1.842 220 H HN -0.310 nan 8.280 nan 0.000 0.533 221 V N 1.371 121.377 119.914 0.152 0.000 2.823 221 V HA 0.356 4.476 4.120 -0.000 0.000 0.296 221 V C -0.866 175.230 176.094 0.003 0.000 1.250 221 V CA -0.631 61.663 62.300 -0.009 0.000 0.939 221 V CB 2.381 34.340 31.823 0.227 0.000 1.062 221 V HN 0.650 nan 8.190 nan 0.000 0.433 222 R N 2.777 123.226 120.500 -0.086 0.000 2.985 222 R HA 0.564 4.904 4.340 -0.000 0.000 0.259 222 R C -0.046 176.255 176.300 0.002 0.000 1.815 222 R CA -0.344 55.738 56.100 -0.031 0.000 1.278 222 R CB 2.022 32.280 30.300 -0.070 0.000 1.403 222 R HN 0.875 nan 8.270 nan 0.000 0.534 223 G N -0.217 108.616 108.800 0.055 0.000 2.432 223 G HA2 0.555 4.515 3.960 -0.000 0.000 0.331 223 G HA3 0.555 4.515 3.960 -0.000 0.000 0.331 223 G C 0.599 175.418 174.900 -0.135 0.000 1.170 223 G CA -0.022 45.149 45.100 0.118 0.000 0.943 223 G HN 0.581 nan 8.290 nan 0.000 0.483 224 A N -0.632 121.723 122.820 -0.776 0.000 3.384 224 A HA 0.044 4.364 4.320 -0.000 0.000 0.260 224 A C 1.522 178.727 177.584 -0.633 0.000 1.168 224 A CA 1.098 52.637 52.037 -0.831 0.000 1.253 224 A CB -1.737 17.166 19.000 -0.161 0.000 1.122 224 A HN 2.612 nan 8.150 nan 0.000 0.934 225 A N 0.250 122.550 122.820 -0.867 0.000 3.052 225 A HA 0.423 4.743 4.320 -0.000 0.000 0.285 225 A C 1.354 178.579 177.584 -0.599 0.000 1.928 225 A CA 1.244 52.870 52.037 -0.685 0.000 1.453 225 A CB -0.842 17.783 19.000 -0.625 0.000 0.970 225 A HN 1.509 nan 8.150 nan 0.000 0.603 226 M N 0.719 120.130 119.600 -0.315 0.000 7.319 226 M HA -0.302 4.178 4.480 -0.000 0.000 0.298 226 M C 0.675 176.939 176.300 -0.060 0.000 0.480 226 M CA 1.777 56.990 55.300 -0.145 0.000 1.311 226 M CB -1.780 30.777 32.600 -0.071 0.000 0.421 226 M HN 0.855 nan 8.290 nan 0.000 0.915 227 N N 3.267 121.979 118.700 0.021 0.000 2.220 227 N HA -0.141 4.599 4.740 -0.000 0.000 0.294 227 N C -1.882 173.724 175.510 0.159 0.000 1.243 227 N CA 0.363 53.456 53.050 0.072 0.000 0.936 227 N CB -0.319 38.206 38.487 0.064 0.000 1.228 227 N HN 0.451 nan 8.380 nan 0.000 0.527 228 P HA -0.059 nan 4.420 nan 0.000 0.245 228 P C 1.373 178.711 177.300 0.064 0.000 1.212 228 P CA 0.224 63.383 63.100 0.098 0.000 0.774 228 P CB 0.275 32.008 31.700 0.054 0.000 0.999 229 V N 0.282 120.221 119.914 0.041 0.000 2.453 229 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 229 V C 1.252 177.347 176.094 0.001 0.000 1.068 229 V CA 2.278 64.587 62.300 0.015 0.000 1.070 229 V CB -0.521 31.304 31.823 0.004 0.000 0.664 229 V HN 0.095 nan 8.190 nan 0.000 0.461 230 D N -1.925 118.469 120.400 -0.009 0.000 2.929 230 D HA 0.144 4.784 4.640 -0.000 0.000 0.246 230 D C 0.058 176.367 176.300 0.016 0.000 1.237 230 D CA -0.330 53.627 54.000 -0.072 0.000 1.171 230 D CB -0.754 39.900 40.800 -0.244 0.000 0.933 230 D HN 0.443 nan 8.370 nan 0.000 0.216 231 H N 1.915 121.018 119.070 0.055 0.000 2.914 231 H HA -0.110 4.446 4.556 -0.000 0.000 0.233 231 H C -1.552 173.942 175.328 0.276 0.000 0.714 231 H CA -0.041 56.095 56.048 0.146 0.000 1.497 231 H CB -0.389 29.281 29.762 -0.154 0.000 1.288 231 H HN 0.170 nan 8.280 nan 0.000 0.464 232 P HA -0.215 nan 4.420 nan 0.000 0.219 232 P C 0.525 177.983 177.300 0.262 0.000 1.161 232 P CA 1.967 65.180 63.100 0.188 0.000 0.909 232 P CB 0.013 31.648 31.700 -0.107 0.000 0.793 233 H N -1.004 118.099 119.070 0.055 0.000 2.679 233 H HA 0.418 4.974 4.556 -0.000 0.000 0.369 233 H C 1.388 176.783 175.328 0.112 0.000 1.178 233 H CA -1.062 55.059 56.048 0.122 0.000 1.419 233 H CB -0.981 28.986 29.762 0.342 0.000 1.458 233 H HN 0.053 nan 8.280 nan 0.000 0.605 234 G N -0.453 108.452 108.800 0.175 0.000 2.413 234 G HA2 0.406 4.366 3.960 -0.000 0.000 0.300 234 G HA3 0.406 4.366 3.960 -0.000 0.000 0.300 234 G C 0.157 175.049 174.900 -0.013 0.000 1.370 234 G CA 0.125 45.268 45.100 0.071 0.000 1.110 234 G HN 0.983 nan 8.290 nan 0.000 0.596 235 G N -4.298 104.495 108.800 -0.011 0.000 2.451 235 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 235 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 235 G C -0.079 174.811 174.900 -0.017 0.000 1.427 235 G CA 0.468 45.543 45.100 -0.042 0.000 0.792 235 G HN 2.182 nan 8.290 nan 0.000 0.498 236 G N 0.023 108.808 108.800 -0.024 0.000 2.738 236 G HA2 0.423 4.383 3.960 -0.000 0.000 0.262 236 G HA3 0.423 4.383 3.960 -0.000 0.000 0.262 236 G C -0.086 174.809 174.900 -0.008 0.000 1.032 236 G CA 1.045 46.138 45.100 -0.012 0.000 1.278 236 G HN 1.593 nan 8.290 nan 0.000 0.537 237 E N -1.810 118.382 120.200 -0.013 0.000 5.981 237 E HA 0.049 4.399 4.350 -0.000 0.000 0.549 237 E C 1.323 177.915 176.600 -0.013 0.000 2.252 237 E CA 0.486 56.881 56.400 -0.008 0.000 3.029 237 E CB -1.043 28.656 29.700 -0.001 0.000 0.788 237 E HN 1.280 nan 8.360 nan 0.000 0.279 238 G N 0.012 108.807 108.800 -0.008 0.000 2.726 238 G HA2 0.186 4.146 3.960 -0.000 0.000 0.221 238 G HA3 0.186 4.146 3.960 -0.000 0.000 0.221 238 G C -0.534 174.364 174.900 -0.004 0.000 1.327 238 G CA 0.704 45.799 45.100 -0.009 0.000 0.884 238 G HN 0.285 nan 8.290 nan 0.000 0.581 239 R N 0.385 120.888 120.500 0.005 0.000 3.409 239 R HA 0.030 4.370 4.340 -0.000 0.000 0.144 239 R C -0.042 176.275 176.300 0.028 0.000 0.800 239 R CA 0.681 56.791 56.100 0.017 0.000 0.789 239 R CB -0.563 29.749 30.300 0.021 0.000 1.099 239 R HN 0.576 nan 8.270 nan 0.000 0.282 240 A N 5.088 127.932 122.820 0.040 0.000 2.280 240 A HA 0.523 4.843 4.320 -0.000 0.000 0.320 240 A C -1.565 176.083 177.584 0.106 0.000 1.366 240 A CA -1.521 50.556 52.037 0.066 0.000 0.938 240 A CB 0.126 19.154 19.000 0.047 0.000 1.157 240 A HN 0.601 nan 8.150 nan 0.000 0.536 241 P HA -0.166 nan 4.420 nan 0.000 0.287 241 P C 0.943 178.359 177.300 0.193 0.000 1.639 241 P CA 0.618 63.822 63.100 0.173 0.000 1.314 241 P CB 0.337 32.184 31.700 0.245 0.000 0.776 242 R N -1.658 118.948 120.500 0.176 0.000 3.901 242 R HA 0.228 4.568 4.340 -0.000 0.000 0.145 242 R C 2.155 178.562 176.300 0.177 0.000 1.166 242 R CA 0.295 56.496 56.100 0.169 0.000 1.031 242 R CB -1.217 29.147 30.300 0.107 0.000 1.380 242 R HN 0.427 nan 8.270 nan 0.000 0.464 243 G N 1.642 110.502 108.800 0.101 0.000 2.867 243 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 243 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 243 G C 0.826 175.791 174.900 0.109 0.000 1.151 243 G CA 1.942 47.080 45.100 0.062 0.000 0.750 243 G HN 0.424 nan 8.290 nan 0.000 0.652 244 R N -2.069 118.464 120.500 0.054 0.000 2.219 244 R HA -0.053 4.287 4.340 -0.000 0.000 0.375 244 R C -3.077 172.266 176.300 -1.594 0.000 0.913 244 R CA -0.282 55.821 56.100 0.005 0.000 0.681 244 R CB -0.785 29.802 30.300 0.480 0.000 1.835 244 R HN 0.326 nan 8.270 nan 0.000 0.440 245 P HA 0.234 nan 4.420 nan 0.000 0.282 245 P C -2.470 173.777 177.300 -1.754 0.000 1.274 245 P CA -1.214 61.174 63.100 -1.186 0.000 0.770 245 P CB 0.852 32.252 31.700 -0.499 0.000 0.867 246 P HA 0.299 nan 4.420 nan 0.000 0.289 246 P C -0.484 176.673 177.300 -0.238 0.000 1.293 246 P CA -0.759 62.125 63.100 -0.361 0.000 0.897 246 P CB 0.812 32.777 31.700 0.442 0.000 1.166 247 A N 1.632 124.421 122.820 -0.052 0.000 2.688 247 A HA 0.117 4.437 4.320 -0.000 0.000 0.230 247 A C 0.902 178.310 177.584 -0.294 0.000 1.171 247 A CA 1.495 53.544 52.037 0.020 0.000 0.913 247 A CB -1.620 17.548 19.000 0.279 0.000 1.033 247 A HN 0.654 nan 8.150 nan 0.000 0.514 248 S N -0.968 114.580 115.700 -0.254 0.000 3.236 248 S HA -0.181 4.289 4.470 -0.000 0.000 0.629 248 S C -2.364 171.951 174.600 -0.475 0.000 2.873 248 S CA 1.256 59.183 58.200 -0.456 0.000 3.603 248 S CB -1.368 61.337 63.200 -0.826 0.000 0.287 248 S HN 1.273 nan 8.310 nan 0.000 1.458 249 P HA 0.385 nan 4.420 nan 0.000 0.276 249 P C -0.605 176.564 177.300 -0.219 0.000 1.677 249 P CA -0.420 62.463 63.100 -0.362 0.000 1.209 249 P CB -0.378 31.184 31.700 -0.230 0.000 2.059 250 W N 1.402 122.620 121.300 -0.137 0.000 1.593 250 W HA 0.471 5.131 4.660 -0.000 0.000 0.480 250 W C 1.034 177.449 176.519 -0.174 0.000 2.061 250 W CA -0.262 57.011 57.345 -0.121 0.000 2.265 250 W CB -0.055 29.368 29.460 -0.062 0.000 1.934 250 W HN 0.111 nan 8.180 nan 0.000 0.854 251 G N -1.440 107.505 108.800 0.243 0.000 2.701 251 G HA2 0.303 4.263 3.960 -0.000 0.000 0.300 251 G HA3 0.303 4.263 3.960 -0.000 0.000 0.300 251 G C -0.873 174.126 174.900 0.165 0.000 1.410 251 G CA -0.830 44.302 45.100 0.053 0.000 1.014 251 G HN 0.624 nan 8.290 nan 0.000 0.509 252 W N 0.767 122.114 121.300 0.078 0.000 2.207 252 W HA -0.061 4.599 4.660 -0.000 0.000 0.321 252 W C 2.212 178.733 176.519 0.004 0.000 1.202 252 W CA 1.586 58.965 57.345 0.057 0.000 1.151 252 W CB 0.123 29.604 29.460 0.035 0.000 1.175 252 W HN 0.554 nan 8.180 nan 0.000 0.461 253 Q N -0.090 119.870 119.800 0.266 0.000 2.089 253 Q HA 0.207 4.547 4.340 -0.000 0.000 0.248 253 Q C -0.507 175.515 176.000 0.037 0.000 0.828 253 Q CA 0.171 56.030 55.803 0.093 0.000 1.102 253 Q CB -0.242 28.522 28.738 0.043 0.000 1.221 253 Q HN 0.155 nan 8.270 nan 0.000 0.455 254 T N -1.887 112.686 114.554 0.031 0.000 3.824 254 T HA 0.681 5.031 4.350 -0.000 0.000 0.232 254 T C -0.728 173.964 174.700 -0.013 0.000 0.927 254 T CA -0.702 61.400 62.100 0.004 0.000 1.620 254 T CB 0.028 68.907 68.868 0.019 0.000 0.762 254 T HN 0.062 nan 8.240 nan 0.000 0.619 255 K N 0.432 120.803 120.400 -0.049 0.000 2.542 255 K HA 0.750 5.070 4.320 -0.000 0.000 0.259 255 K C 0.997 177.542 176.600 -0.091 0.000 0.932 255 K CA -0.548 55.702 56.287 -0.061 0.000 0.820 255 K CB 1.640 34.101 32.500 -0.066 0.000 1.345 255 K HN 0.334 nan 8.250 nan 0.000 0.432 256 G N 1.120 109.876 108.800 -0.075 0.000 2.355 256 G HA2 0.170 4.130 3.960 -0.000 0.000 0.175 256 G HA3 0.170 4.130 3.960 -0.000 0.000 0.175 256 G C -0.037 174.798 174.900 -0.109 0.000 1.624 256 G CA 0.433 45.485 45.100 -0.081 0.000 1.021 256 G HN 0.516 nan 8.290 nan 0.000 0.465 257 L N -1.074 120.096 121.223 -0.088 0.000 1.574 257 L HA 0.101 4.441 4.340 -0.000 0.000 0.504 257 L C 0.038 176.871 176.870 -0.062 0.000 0.807 257 L CA -0.360 54.427 54.840 -0.089 0.000 1.659 257 L CB -0.450 41.542 42.059 -0.112 0.000 1.390 257 L HN 0.551 nan 8.230 nan 0.000 0.324 258 K N 0.721 121.090 120.400 -0.052 0.000 2.280 258 K HA 0.916 5.236 4.320 -0.000 0.000 0.234 258 K C -0.671 175.913 176.600 -0.028 0.000 1.028 258 K CA 0.227 56.489 56.287 -0.041 0.000 0.882 258 K CB 2.555 35.029 32.500 -0.043 0.000 1.194 258 K HN -0.009 nan 8.250 nan 0.000 0.458 259 T N -0.059 114.483 114.554 -0.020 0.000 2.660 259 T HA 0.152 4.502 4.350 -0.000 0.000 0.299 259 T C 0.517 175.215 174.700 -0.004 0.000 1.763 259 T CA -0.854 61.240 62.100 -0.010 0.000 0.959 259 T CB 0.366 69.230 68.868 -0.008 0.000 1.935 259 T HN 0.664 nan 8.240 nan 0.000 0.470 260 R N 0.907 121.408 120.500 0.002 0.000 2.185 260 R HA -0.075 4.265 4.340 -0.000 0.000 0.247 260 R C 0.164 176.469 176.300 0.008 0.000 1.159 260 R CA 1.043 57.148 56.100 0.009 0.000 0.988 260 R CB -0.865 29.441 30.300 0.010 0.000 0.871 260 R HN 0.490 nan 8.270 nan 0.000 0.458 261 K N 2.042 122.443 120.400 0.002 0.000 2.790 261 K HA -0.229 4.091 4.320 -0.000 0.000 0.244 261 K C 0.493 177.097 176.600 0.007 0.000 1.188 261 K CA 0.430 56.717 56.287 0.001 0.000 1.186 261 K CB -0.223 32.271 32.500 -0.009 0.000 1.014 261 K HN 0.289 nan 8.250 nan 0.000 0.523 262 R N 1.686 122.195 120.500 0.016 0.000 2.265 262 R HA -0.295 4.045 4.340 -0.000 0.000 0.268 262 R C 1.723 178.038 176.300 0.026 0.000 1.178 262 R CA 1.979 58.094 56.100 0.026 0.000 1.005 262 R CB -0.302 30.017 30.300 0.032 0.000 0.891 262 R HN 0.519 nan 8.270 nan 0.000 0.472 263 R N 1.133 121.642 120.500 0.015 0.000 2.343 263 R HA -0.130 4.210 4.340 -0.000 0.000 0.182 263 R C 1.549 177.837 176.300 -0.020 0.000 0.893 263 R CA 1.082 57.184 56.100 0.004 0.000 1.022 263 R CB -0.584 29.711 30.300 -0.008 0.000 0.658 263 R HN 0.111 nan 8.270 nan 0.000 0.521 264 K N -0.113 120.253 120.400 -0.056 0.000 2.342 264 K HA -0.266 4.054 4.320 -0.000 0.000 0.205 264 K C -0.148 176.390 176.600 -0.104 0.000 0.693 264 K CA 2.385 58.602 56.287 -0.116 0.000 0.967 264 K CB -2.484 29.967 32.500 -0.082 0.000 0.535 264 K HN 0.377 nan 8.250 nan 0.000 0.902 265 P HA -0.244 nan 4.420 nan 0.000 0.219 265 P C 1.571 179.026 177.300 0.257 0.000 1.161 265 P CA 2.915 66.189 63.100 0.290 0.000 0.909 265 P CB -0.339 31.466 31.700 0.175 0.000 0.793 266 S N -1.231 114.521 115.700 0.087 0.000 2.464 266 S HA -0.157 4.313 4.470 -0.000 0.000 0.255 266 S C 1.058 175.605 174.600 -0.088 0.000 1.027 266 S CA 1.671 59.877 58.200 0.010 0.000 0.994 266 S CB -0.594 62.625 63.200 0.032 0.000 0.769 266 S HN 0.541 nan 8.310 nan 0.000 0.502 267 S N -1.007 114.704 115.700 0.019 0.000 2.764 267 S HA 0.412 4.882 4.470 -0.000 0.000 0.289 267 S C -1.273 173.239 174.600 -0.148 0.000 1.235 267 S CA 0.072 58.258 58.200 -0.024 0.000 1.081 267 S CB 0.342 63.424 63.200 -0.196 0.000 1.319 267 S HN 0.827 nan 8.310 nan 0.000 0.492 268 R N 0.331 120.736 120.500 -0.157 0.000 1.455 268 R HA -0.155 4.185 4.340 -0.000 0.000 0.377 268 R C -1.994 173.738 176.300 -0.945 0.000 1.322 268 R CA 1.165 57.069 56.100 -0.327 0.000 1.342 268 R CB -1.521 28.590 30.300 -0.316 0.000 3.714 268 R HN 0.413 nan 8.270 nan 0.000 0.468 269 F N 5.372 125.291 119.950 -0.051 0.000 2.641 269 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 269 F C 0.914 176.694 175.800 -0.033 0.000 1.105 269 F CA -0.629 57.345 58.000 -0.043 0.000 0.964 269 F CB 1.634 40.604 39.000 -0.050 0.000 1.294 269 F HN 0.344 nan 8.300 nan 0.000 0.442 270 I N 1.245 121.847 120.570 0.054 0.000 4.734 270 I HA -0.040 4.130 4.170 -0.000 0.000 0.334 270 I C -0.756 175.365 176.117 0.006 0.000 0.582 270 I CA 0.186 61.502 61.300 0.028 0.000 1.508 270 I CB -0.401 37.596 38.000 -0.004 0.000 3.357 270 I HN 0.625 nan 8.210 nan 0.000 1.026 271 I N 1.502 122.052 120.570 -0.033 0.000 8.263 271 I HA -0.209 3.961 4.170 -0.000 0.000 0.126 271 I C 1.005 177.099 176.117 -0.039 0.000 1.853 271 I CA 0.534 61.813 61.300 -0.034 0.000 2.038 271 I CB -0.575 37.429 38.000 0.006 0.000 3.798 271 I HN 0.406 nan 8.210 nan 0.000 0.169 272 A N 6.156 128.943 122.820 -0.055 0.000 2.961 272 A HA 0.045 4.365 4.320 -0.000 0.000 0.246 272 A C 0.713 178.278 177.584 -0.032 0.000 2.017 272 A CA 1.065 53.073 52.037 -0.047 0.000 1.731 272 A CB -0.823 18.144 19.000 -0.054 0.000 0.704 272 A HN 0.600 nan 8.150 nan 0.000 0.631 273 R N -0.689 119.797 120.500 -0.023 0.000 2.740 273 R HA 0.705 5.045 4.340 -0.000 0.000 0.273 273 R C -0.567 175.725 176.300 -0.014 0.000 0.998 273 R CA -1.067 55.023 56.100 -0.018 0.000 0.900 273 R CB 1.388 31.679 30.300 -0.015 0.000 1.223 273 R HN 0.496 nan 8.270 nan 0.000 0.466 274 R N 0.084 120.576 120.500 -0.013 0.000 2.686 274 R HA 0.481 4.821 4.340 -0.000 0.000 0.286 274 R C -0.891 175.403 176.300 -0.011 0.000 0.969 274 R CA -1.122 54.971 56.100 -0.011 0.000 0.898 274 R CB 1.875 32.168 30.300 -0.012 0.000 1.183 274 R HN 0.624 nan 8.270 nan 0.000 0.456 275 K N 2.698 123.093 120.400 -0.009 0.000 3.022 275 K HA 0.175 4.495 4.320 -0.000 0.000 0.178 275 K C -0.406 176.188 176.600 -0.010 0.000 1.089 275 K CA -0.570 55.711 56.287 -0.009 0.000 0.916 275 K CB 0.536 33.031 32.500 -0.007 0.000 1.159 275 K HN 0.566 nan 8.250 nan 0.000 0.592 276 K N 0.000 120.393 120.400 -0.012 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 276 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543