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 2gpl_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.393 175.510 -0.196 0.000 1.280 2 N CA 0.000 52.697 53.050 -0.589 0.000 0.885 2 N CB 0.000 38.186 38.487 -0.502 0.000 1.341 5 R N 1.130 121.389 120.500 -0.402 0.000 2.346 5 R HA -0.391 3.949 4.340 0.000 0.000 0.244 5 R C 1.571 177.630 176.300 -0.402 0.000 1.074 5 R CA 2.940 58.617 56.100 -0.705 0.000 0.910 5 R CB -1.216 28.675 30.300 -0.681 0.000 0.970 5 R HN 0.633 nan 8.270 nan 0.000 0.432 6 N N -0.032 118.546 118.700 -0.204 0.000 2.247 6 N HA -0.177 4.563 4.740 0.000 0.000 0.189 6 N C 0.944 176.338 175.510 -0.194 0.000 1.009 6 N CA 2.193 55.157 53.050 -0.143 0.000 0.872 6 N CB -0.238 38.204 38.487 -0.075 0.000 0.980 6 N HN 0.460 nan 8.380 nan 0.000 0.436 7 N N -2.058 116.455 118.700 -0.312 0.000 2.422 7 N HA 0.025 4.765 4.740 0.000 0.000 0.181 7 N C -0.137 174.933 175.510 -0.733 0.000 1.080 7 N CA 0.236 52.959 53.050 -0.545 0.000 0.893 7 N CB 0.258 38.292 38.487 -0.756 0.000 0.973 7 N HN 0.342 nan 8.380 nan 0.000 0.456 8 Y N -0.788 119.413 120.300 -0.164 0.000 2.641 8 Y HA 0.181 4.731 4.550 -0.000 0.000 0.248 8 Y C 0.139 176.026 175.900 -0.022 0.000 1.170 8 Y CA -0.532 57.519 58.100 -0.082 0.000 1.201 8 Y CB 0.351 38.769 38.460 -0.071 0.000 1.232 8 Y HN 0.048 nan 8.280 nan 0.000 0.537 9 D N -1.556 118.832 120.400 -0.020 0.000 2.538 9 D HA 0.161 4.801 4.640 0.000 0.000 0.231 9 D C 1.625 177.913 176.300 -0.021 0.000 1.229 9 D CA 0.118 54.091 54.000 -0.044 0.000 0.828 9 D CB -0.086 40.605 40.800 -0.181 0.000 1.035 9 D HN 0.242 nan 8.370 nan 0.000 0.495 10 G N 0.441 109.234 108.800 -0.011 0.000 2.448 10 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 10 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 10 G C -0.091 174.820 174.900 0.018 0.000 1.135 10 G CA 0.694 45.796 45.100 0.004 0.000 0.784 10 G HN 0.533 nan 8.290 nan 0.000 0.543 11 D N -4.038 116.370 120.400 0.013 0.000 2.683 11 D HA 0.229 4.869 4.640 0.000 0.000 0.246 11 D C 0.539 176.827 176.300 -0.020 0.000 1.238 11 D CA -0.233 53.773 54.000 0.011 0.000 0.759 11 D CB 0.122 40.971 40.800 0.080 0.000 1.349 11 D HN -0.127 nan 8.370 nan 0.000 0.426 12 T N -1.009 113.517 114.554 -0.047 0.000 2.977 12 T HA -0.117 4.233 4.350 0.000 0.000 0.271 12 T C 1.586 176.206 174.700 -0.133 0.000 1.105 12 T CA 0.639 62.680 62.100 -0.099 0.000 1.116 12 T CB -0.105 68.706 68.868 -0.095 0.000 0.878 12 T HN 0.304 nan 8.240 nan 0.000 0.509 13 V N 1.885 121.764 119.914 -0.058 0.000 3.592 13 V HA 0.104 4.224 4.120 0.000 0.000 0.272 13 V C 0.250 176.278 176.094 -0.111 0.000 1.228 13 V CA 0.718 62.972 62.300 -0.076 0.000 1.173 13 V CB -0.960 30.880 31.823 0.029 0.000 0.873 13 V HN 0.463 nan 8.190 nan 0.000 0.476 14 T N 0.736 115.224 114.554 -0.110 0.000 2.807 14 T HA 0.467 4.817 4.350 0.000 0.000 0.279 14 T C -0.829 173.827 174.700 -0.073 0.000 0.993 14 T CA -0.186 61.894 62.100 -0.033 0.000 0.970 14 T CB 1.231 70.141 68.868 0.071 0.000 0.950 14 T HN 0.048 nan 8.240 nan 0.000 0.441 15 F N 2.733 122.697 119.950 0.024 0.000 2.385 15 F HA 0.477 5.004 4.527 0.000 0.000 0.336 15 F C 1.297 177.046 175.800 -0.085 0.000 1.100 15 F CA -0.793 57.182 58.000 -0.042 0.000 1.116 15 F CB 1.230 40.198 39.000 -0.054 0.000 1.166 15 F HN 0.585 nan 8.300 nan 0.000 0.511 16 S N 3.092 118.833 115.700 0.069 0.000 2.655 16 S HA 0.375 4.845 4.470 0.000 0.000 0.265 16 S C -2.113 172.296 174.600 -0.318 0.000 1.240 16 S CA -1.157 56.859 58.200 -0.307 0.000 0.986 16 S CB 1.123 64.256 63.200 -0.111 0.000 0.985 16 S HN 0.390 nan 8.310 nan 0.000 0.562 17 P HA 0.155 nan 4.420 nan 0.000 0.242 17 P C 0.555 177.842 177.300 -0.021 0.000 1.198 17 P CA 0.717 63.722 63.100 -0.159 0.000 0.756 17 P CB -0.570 31.113 31.700 -0.028 0.000 0.911 18 I N -4.773 115.803 120.570 0.010 0.000 4.471 18 I HA -0.310 3.860 4.170 0.000 0.000 0.057 18 I C 1.489 177.615 176.117 0.015 0.000 0.605 18 I CA 0.958 62.262 61.300 0.007 0.000 1.033 18 I CB -2.363 35.640 38.000 0.004 0.000 0.926 18 I HN 0.176 nan 8.210 nan 0.000 0.163 19 G N 2.837 111.585 108.800 -0.086 0.000 2.380 19 G HA2 -0.326 3.634 3.960 0.000 0.000 0.298 19 G HA3 -0.326 3.634 3.960 0.000 0.000 0.298 19 G C 0.221 175.128 174.900 0.013 0.000 0.989 19 G CA 1.405 46.411 45.100 -0.158 0.000 0.836 19 G HN 0.625 nan 8.290 nan 0.000 0.511 20 R N -1.352 119.134 120.500 -0.023 0.000 2.674 20 R HA 0.739 5.079 4.340 0.000 0.000 0.266 20 R C 0.035 176.195 176.300 -0.233 0.000 1.016 20 R CA -0.928 55.053 56.100 -0.198 0.000 1.062 20 R CB 1.175 31.150 30.300 -0.542 0.000 1.142 20 R HN 0.138 nan 8.270 nan 0.000 0.517 21 L N 2.831 123.858 121.223 -0.325 0.000 2.384 21 L HA 0.290 4.630 4.340 0.000 0.000 0.261 21 L C 0.150 176.802 176.870 -0.363 0.000 1.024 21 L CA -0.338 54.320 54.840 -0.303 0.000 0.899 21 L CB 0.636 42.548 42.059 -0.245 0.000 1.243 21 L HN 0.644 nan 8.230 nan 0.000 0.449 22 F N 0.179 119.988 119.950 -0.235 0.000 2.126 22 F HA -0.214 4.313 4.527 0.000 0.000 0.299 22 F C 2.498 177.876 175.800 -0.704 0.000 1.096 22 F CA 1.266 58.984 58.000 -0.471 0.000 1.255 22 F CB -0.135 38.528 39.000 -0.561 0.000 0.997 22 F HN 0.530 nan 8.300 nan 0.000 0.479 23 Q N 0.232 119.837 119.800 -0.324 0.000 2.152 23 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 23 Q C 2.573 178.509 176.000 -0.107 0.000 0.985 23 Q CA 1.436 57.100 55.803 -0.232 0.000 0.863 23 Q CB -0.871 27.798 28.738 -0.115 0.000 0.904 23 Q HN 0.323 nan 8.270 nan 0.000 0.422 24 V N 0.800 120.647 119.914 -0.112 0.000 2.379 24 V HA -0.210 3.910 4.120 0.000 0.000 0.245 24 V C 2.094 178.183 176.094 -0.009 0.000 1.044 24 V CA 1.683 63.950 62.300 -0.056 0.000 1.036 24 V CB -0.446 31.328 31.823 -0.081 0.000 0.664 24 V HN 0.367 nan 8.190 nan 0.000 0.453 25 E N -0.715 119.470 120.200 -0.025 0.000 2.110 25 E HA -0.207 4.143 4.350 0.000 0.000 0.193 25 E C 2.233 178.988 176.600 0.258 0.000 0.988 25 E CA 1.395 57.845 56.400 0.084 0.000 0.804 25 E CB -0.163 29.588 29.700 0.084 0.000 0.745 25 E HN 0.615 nan 8.360 nan 0.000 0.458 26 Y N 0.352 120.702 120.300 0.084 0.000 2.242 26 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 26 Y C 2.343 178.268 175.900 0.042 0.000 1.137 26 Y CA 0.605 58.747 58.100 0.070 0.000 1.181 26 Y CB -1.073 37.429 38.460 0.070 0.000 0.989 26 Y HN 0.034 nan 8.280 nan 0.000 0.527 27 A N -0.040 122.897 122.820 0.195 0.000 1.877 27 A HA -0.149 4.171 4.320 0.000 0.000 0.216 27 A C 2.193 179.830 177.584 0.089 0.000 1.186 27 A CA 1.400 53.506 52.037 0.114 0.000 0.620 27 A CB -1.028 18.018 19.000 0.077 0.000 0.822 27 A HN 0.302 nan 8.150 nan 0.000 0.443 28 L N -0.188 121.080 121.223 0.076 0.000 2.189 28 L HA -0.169 4.171 4.340 0.000 0.000 0.214 28 L C 2.305 179.211 176.870 0.061 0.000 1.097 28 L CA 2.131 56.999 54.840 0.048 0.000 0.764 28 L CB -0.844 41.236 42.059 0.034 0.000 0.900 28 L HN 0.490 nan 8.230 nan 0.000 0.436 29 E N -0.521 119.731 120.200 0.087 0.000 2.150 29 E HA -0.117 4.233 4.350 0.000 0.000 0.193 29 E C 2.239 178.868 176.600 0.047 0.000 0.985 29 E CA 1.070 57.510 56.400 0.066 0.000 0.814 29 E CB -0.127 29.611 29.700 0.064 0.000 0.752 29 E HN 0.402 nan 8.360 nan 0.000 0.466 30 A N 0.227 123.080 122.820 0.054 0.000 2.015 30 A HA -0.108 4.212 4.320 0.000 0.000 0.219 30 A C 2.152 179.763 177.584 0.045 0.000 1.163 30 A CA 1.051 53.115 52.037 0.045 0.000 0.646 30 A CB -0.546 18.487 19.000 0.054 0.000 0.806 30 A HN 0.315 nan 8.150 nan 0.000 0.448 31 I N -0.881 119.717 120.570 0.047 0.000 2.133 31 I HA -0.237 3.933 4.170 0.000 0.000 0.238 31 I C 2.387 178.527 176.117 0.039 0.000 1.074 31 I CA 1.600 62.927 61.300 0.045 0.000 1.342 31 I CB -0.341 37.680 38.000 0.036 0.000 1.053 31 I HN 0.122 nan 8.210 nan 0.000 0.404 32 K N 0.677 121.098 120.400 0.035 0.000 2.160 32 K HA -0.264 4.056 4.320 0.000 0.000 0.206 32 K C 2.032 178.649 176.600 0.028 0.000 1.047 32 K CA 1.294 57.600 56.287 0.032 0.000 0.930 32 K CB -0.322 32.197 32.500 0.031 0.000 0.720 32 K HN 0.331 nan 8.250 nan 0.000 0.450 33 Q N -0.191 119.626 119.800 0.027 0.000 2.436 33 Q HA 0.005 4.345 4.340 0.000 0.000 0.209 33 Q C 0.377 176.392 176.000 0.024 0.000 0.965 33 Q CA 0.383 56.199 55.803 0.022 0.000 0.910 33 Q CB 0.115 28.863 28.738 0.017 0.000 0.980 33 Q HN 0.282 nan 8.270 nan 0.000 0.491 34 G N 0.238 109.057 108.800 0.031 0.000 2.448 34 G HA2 0.223 4.183 3.960 0.000 0.000 0.285 34 G HA3 0.223 4.183 3.960 0.000 0.000 0.285 34 G C -0.873 174.049 174.900 0.036 0.000 1.176 34 G CA -0.422 44.699 45.100 0.035 0.000 0.852 34 G HN 0.181 nan 8.290 nan 0.000 0.530 35 S N -0.317 115.406 115.700 0.038 0.000 2.558 35 S HA 0.045 4.515 4.470 0.000 0.000 0.288 35 S C 0.709 175.335 174.600 0.043 0.000 1.318 35 S CA -0.524 57.701 58.200 0.042 0.000 1.056 35 S CB 0.749 63.980 63.200 0.051 0.000 0.853 35 S HN 0.787 nan 8.310 nan 0.000 0.505 36 V N 4.541 124.479 119.914 0.040 0.000 2.872 36 V HA 0.464 4.584 4.120 0.000 0.000 0.307 36 V C 0.489 176.607 176.094 0.039 0.000 1.072 36 V CA 0.861 63.184 62.300 0.037 0.000 1.148 36 V CB 1.284 33.125 31.823 0.030 0.000 0.954 36 V HN 1.049 nan 8.190 nan 0.000 0.490 37 T N 4.560 119.138 114.554 0.040 0.000 2.923 37 T HA 0.652 5.002 4.350 0.000 0.000 0.311 37 T C -1.310 173.416 174.700 0.043 0.000 1.183 37 T CA -0.385 61.740 62.100 0.041 0.000 1.020 37 T CB 1.471 70.369 68.868 0.051 0.000 1.165 37 T HN 0.629 nan 8.240 nan 0.000 0.482 38 V N 1.995 121.932 119.914 0.039 0.000 3.001 38 V HA 0.978 5.098 4.120 0.000 0.000 0.314 38 V C 0.507 176.633 176.094 0.054 0.000 1.099 38 V CA -0.688 61.640 62.300 0.047 0.000 0.989 38 V CB 2.160 34.005 31.823 0.037 0.000 1.040 38 V HN 1.153 nan 8.190 nan 0.000 0.434 39 G N 2.367 111.209 108.800 0.069 0.000 2.731 39 G HA2 0.783 4.743 3.960 0.000 0.000 0.298 39 G HA3 0.783 4.743 3.960 0.000 0.000 0.298 39 G C -1.485 173.470 174.900 0.092 0.000 1.424 39 G CA -0.526 44.620 45.100 0.077 0.000 1.029 39 G HN 1.095 nan 8.290 nan 0.000 0.518 40 L N -0.126 121.154 121.223 0.096 0.000 2.622 40 L HA 0.995 5.335 4.340 0.000 0.000 0.258 40 L C -1.025 175.915 176.870 0.117 0.000 0.996 40 L CA -1.489 53.419 54.840 0.114 0.000 0.858 40 L CB 2.573 44.700 42.059 0.114 0.000 1.449 40 L HN 0.828 nan 8.230 nan 0.000 0.411 41 R N 0.396 120.979 120.500 0.138 0.000 2.668 41 R HA 0.752 5.092 4.340 0.000 0.000 0.272 41 R C -0.851 175.534 176.300 0.142 0.000 1.019 41 R CA -0.056 56.128 56.100 0.141 0.000 0.894 41 R CB 1.928 32.311 30.300 0.139 0.000 1.228 41 R HN 0.940 nan 8.270 nan 0.000 0.460 42 S N 1.103 116.883 115.700 0.134 0.000 3.161 42 S HA 0.289 4.759 4.470 0.000 0.000 0.214 42 S C 0.329 175.006 174.600 0.127 0.000 1.105 42 S CA -0.588 57.679 58.200 0.112 0.000 1.369 42 S CB 0.184 63.444 63.200 0.099 0.000 0.959 42 S HN 0.742 nan 8.310 nan 0.000 0.572 43 N N 0.648 119.423 118.700 0.125 0.000 2.197 43 N HA 0.147 4.887 4.740 0.000 0.000 0.201 43 N C 1.007 176.624 175.510 0.178 0.000 1.148 43 N CA 1.041 54.166 53.050 0.125 0.000 0.883 43 N CB 0.707 39.250 38.487 0.093 0.000 1.012 43 N HN 0.828 nan 8.380 nan 0.000 0.507 44 T N -2.952 111.712 114.554 0.185 0.000 2.969 44 T HA 0.215 4.565 4.350 0.000 0.000 0.250 44 T C 0.295 174.893 174.700 -0.170 0.000 1.021 44 T CA 0.398 62.556 62.100 0.096 0.000 1.003 44 T CB 0.383 69.377 68.868 0.210 0.000 1.040 44 T HN -0.006 nan 8.240 nan 0.000 0.492 45 H N 0.403 119.484 119.070 0.019 0.000 2.977 45 H HA 0.845 5.401 4.556 0.000 0.000 0.350 45 H C -0.984 174.387 175.328 0.072 0.000 1.238 45 H CA -0.642 55.413 56.048 0.012 0.000 1.124 45 H CB 1.821 31.574 29.762 -0.015 0.000 1.866 45 H HN 0.410 nan 8.280 nan 0.000 0.550 46 A N 0.966 123.906 122.820 0.199 0.000 2.422 46 A HA 0.699 5.019 4.320 0.000 0.000 0.302 46 A C -1.406 176.246 177.584 0.113 0.000 1.041 46 A CA -0.587 51.542 52.037 0.153 0.000 0.708 46 A CB 1.150 20.248 19.000 0.164 0.000 1.257 46 A HN 0.369 nan 8.150 nan 0.000 0.414 47 V N 2.433 122.397 119.914 0.084 0.000 2.735 47 V HA 0.552 4.672 4.120 0.000 0.000 0.310 47 V C -0.616 175.497 176.094 0.031 0.000 1.061 47 V CA -0.450 61.870 62.300 0.033 0.000 0.913 47 V CB 1.861 33.692 31.823 0.013 0.000 1.005 47 V HN 0.785 nan 8.190 nan 0.000 0.428 48 L N 4.136 125.358 121.223 -0.003 0.000 2.349 48 L HA 0.654 4.994 4.340 0.000 0.000 0.278 48 L C -1.102 175.758 176.870 -0.016 0.000 0.996 48 L CA -0.673 54.177 54.840 0.017 0.000 0.825 48 L CB 2.059 44.148 42.059 0.051 0.000 1.243 48 L HN 0.392 nan 8.230 nan 0.000 0.412 49 V N 2.883 122.793 119.914 -0.006 0.000 2.376 49 V HA 0.691 4.811 4.120 0.000 0.000 0.287 49 V C 0.007 176.101 176.094 0.001 0.000 1.015 49 V CA -0.478 61.808 62.300 -0.023 0.000 0.834 49 V CB 1.483 33.284 31.823 -0.037 0.000 1.001 49 V HN 0.795 nan 8.190 nan 0.000 0.428 50 A N 4.934 127.758 122.820 0.006 0.000 2.343 50 A HA 0.816 5.136 4.320 0.000 0.000 0.316 50 A C -0.965 176.635 177.584 0.027 0.000 1.104 50 A CA -0.660 51.392 52.037 0.025 0.000 0.768 50 A CB 1.378 20.401 19.000 0.040 0.000 1.213 50 A HN 0.807 nan 8.150 nan 0.000 0.456 51 L N 2.706 123.950 121.223 0.034 0.000 2.385 51 L HA 0.287 4.627 4.340 0.000 0.000 0.281 51 L C 0.168 177.088 176.870 0.083 0.000 1.106 51 L CA 0.298 55.166 54.840 0.047 0.000 0.856 51 L CB -0.150 41.936 42.059 0.044 0.000 1.186 51 L HN 0.610 nan 8.230 nan 0.000 0.453 52 K N 5.529 125.997 120.400 0.112 0.000 2.322 52 K HA 0.281 4.601 4.320 0.000 0.000 0.283 52 K C -0.193 176.587 176.600 0.300 0.000 1.042 52 K CA -0.371 56.024 56.287 0.181 0.000 0.958 52 K CB 0.969 33.590 32.500 0.202 0.000 0.984 52 K HN 0.539 nan 8.250 nan 0.000 0.473 53 R N 2.848 123.448 120.500 0.167 0.000 2.474 53 R HA 0.133 4.473 4.340 0.000 0.000 0.295 53 R C -0.642 175.560 176.300 -0.163 0.000 0.980 53 R CA -0.668 55.468 56.100 0.060 0.000 0.934 53 R CB 0.731 31.043 30.300 0.021 0.000 1.101 53 R HN 0.803 nan 8.270 nan 0.000 0.469 54 N N 3.226 121.645 118.700 -0.468 0.000 2.361 54 N HA 0.204 4.944 4.740 0.000 0.000 0.302 54 N C -0.137 175.181 175.510 -0.320 0.000 1.074 54 N CA -0.412 52.238 53.050 -0.667 0.000 0.850 54 N CB 2.005 39.598 38.487 -1.490 0.000 1.228 54 N HN 0.581 nan 8.380 nan 0.000 0.491 55 A N 2.286 124.974 122.820 -0.220 0.000 1.825 55 A HA -0.029 4.291 4.320 0.000 0.000 0.214 55 A C 0.188 177.703 177.584 -0.114 0.000 1.206 55 A CA 1.435 53.396 52.037 -0.126 0.000 0.609 55 A CB -0.619 18.329 19.000 -0.086 0.000 0.851 55 A HN 0.797 nan 8.150 nan 0.000 0.445 56 D N -3.189 117.144 120.400 -0.111 0.000 2.650 56 D HA 0.513 5.153 4.640 0.000 0.000 0.255 56 D C 0.213 176.461 176.300 -0.086 0.000 1.135 56 D CA -0.443 53.512 54.000 -0.076 0.000 1.099 56 D CB 0.659 41.432 40.800 -0.045 0.000 1.273 56 D HN 0.073 nan 8.370 nan 0.000 0.628 57 E N -0.605 119.574 120.200 -0.036 0.000 2.474 57 E HA 0.193 4.543 4.350 0.000 0.000 0.195 57 E C 0.339 176.947 176.600 0.013 0.000 1.039 57 E CA 0.267 56.666 56.400 -0.002 0.000 0.881 57 E CB 0.224 29.936 29.700 0.020 0.000 0.970 57 E HN 0.169 nan 8.360 nan 0.000 0.486 58 L N -0.564 120.656 121.223 -0.006 0.000 2.766 58 L HA 0.255 4.595 4.340 0.000 0.000 0.242 58 L C 0.733 177.601 176.870 -0.003 0.000 1.136 58 L CA -0.029 54.813 54.840 0.004 0.000 0.933 58 L CB 0.171 42.230 42.059 0.000 0.000 1.241 58 L HN -0.044 nan 8.230 nan 0.000 0.522 59 S N -1.392 114.288 115.700 -0.033 0.000 2.722 59 S HA 0.715 5.185 4.470 0.000 0.000 0.292 59 S C 0.411 174.984 174.600 -0.045 0.000 1.135 59 S CA -0.153 58.017 58.200 -0.049 0.000 1.003 59 S CB 1.671 64.817 63.200 -0.090 0.000 1.067 59 S HN 0.200 nan 8.310 nan 0.000 0.546 64 Q N 3.132 122.980 119.800 0.081 0.000 3.405 64 Q HA -0.159 4.181 4.340 0.000 0.000 0.402 64 Q C 0.205 176.253 176.000 0.079 0.000 1.085 64 Q CA 0.781 56.622 55.803 0.063 0.000 1.182 64 Q CB 0.642 29.400 28.738 0.033 0.000 1.168 64 Q HN 0.601 nan 8.270 nan 0.000 0.513 65 K N 3.930 124.370 120.400 0.066 0.000 2.416 65 K HA 0.016 4.336 4.320 0.000 0.000 0.283 65 K C -0.297 176.338 176.600 0.058 0.000 1.037 65 K CA 0.150 56.475 56.287 0.062 0.000 0.995 65 K CB 0.829 33.360 32.500 0.052 0.000 0.938 65 K HN 0.469 nan 8.250 nan 0.000 0.475 66 K N 3.452 123.889 120.400 0.061 0.000 2.374 66 K HA 0.233 4.553 4.320 0.000 0.000 0.202 66 K C -0.126 176.512 176.600 0.064 0.000 1.040 66 K CA -0.070 56.253 56.287 0.060 0.000 1.085 66 K CB 0.292 32.829 32.500 0.062 0.000 0.873 66 K HN 0.611 nan 8.250 nan 0.000 0.539 67 I N 2.533 123.144 120.570 0.069 0.000 2.436 67 I HA 0.328 4.498 4.170 0.000 0.000 0.289 67 I C -0.647 175.530 176.117 0.100 0.000 1.010 67 I CA -0.906 60.454 61.300 0.100 0.000 1.098 67 I CB 1.699 39.767 38.000 0.114 0.000 1.266 67 I HN -0.208 nan 8.210 nan 0.000 0.434 68 I N 5.539 126.156 120.570 0.077 0.000 2.509 68 I HA 0.375 4.545 4.170 0.000 0.000 0.293 68 I C -0.186 175.870 176.117 -0.102 0.000 1.020 68 I CA -0.792 60.514 61.300 0.010 0.000 1.088 68 I CB 1.797 39.777 38.000 -0.034 0.000 1.267 68 I HN 0.587 nan 8.210 nan 0.000 0.430 69 K N 3.995 124.317 120.400 -0.130 0.000 2.201 69 K HA 0.353 4.673 4.320 0.000 0.000 0.278 69 K C -0.010 176.385 176.600 -0.342 0.000 1.027 69 K CA -0.387 55.644 56.287 -0.427 0.000 0.909 69 K CB 1.467 33.900 32.500 -0.110 0.000 1.062 69 K HN 0.771 nan 8.250 nan 0.000 0.465 70 C N 2.804 121.829 119.300 -0.458 0.000 2.700 70 C HA 0.269 4.729 4.460 0.000 0.000 0.297 70 C C 0.524 175.378 174.990 -0.227 0.000 1.293 70 C CA -0.115 58.726 59.018 -0.296 0.000 1.756 70 C CB -0.398 27.156 27.740 -0.311 0.000 2.210 70 C HN 0.892 nan 8.230 nan 0.000 0.553 71 D N -1.248 118.993 120.400 -0.265 0.000 2.838 71 D HA 0.134 4.774 4.640 0.000 0.000 0.334 71 D C -0.004 176.267 176.300 -0.049 0.000 1.315 71 D CA -0.326 53.612 54.000 -0.104 0.000 0.917 71 D CB 0.645 41.425 40.800 -0.032 0.000 1.435 71 D HN -0.198 nan 8.370 nan 0.000 0.517 72 E N -0.665 119.600 120.200 0.108 0.000 2.427 72 E HA -0.076 4.274 4.350 0.000 0.000 0.196 72 E C 0.684 177.420 176.600 0.227 0.000 1.028 72 E CA 0.798 57.287 56.400 0.148 0.000 0.864 72 E CB -0.188 29.592 29.700 0.133 0.000 0.813 72 E HN 0.531 nan 8.360 nan 0.000 0.514 73 H N -2.481 116.622 119.070 0.055 0.000 2.785 73 H HA 0.531 5.087 4.556 0.000 0.000 0.268 73 H C 0.327 175.702 175.328 0.078 0.000 1.153 73 H CA -0.354 55.757 56.048 0.105 0.000 1.111 73 H CB 0.461 30.277 29.762 0.091 0.000 1.633 73 H HN -0.139 nan 8.280 nan 0.000 0.576 74 M N 0.887 120.237 119.600 -0.417 0.000 2.414 74 M HA 0.549 5.029 4.480 0.000 0.000 0.287 74 M C -1.681 174.113 176.300 -0.842 0.000 1.181 74 M CA -0.444 54.552 55.300 -0.508 0.000 0.933 74 M CB 2.471 34.669 32.600 -0.669 0.000 1.732 74 M HN 0.470 nan 8.290 nan 0.000 0.486 75 G N 2.982 111.321 108.800 -0.768 0.000 2.608 75 G HA2 0.747 4.707 3.960 0.000 0.000 0.291 75 G HA3 0.747 4.707 3.960 0.000 0.000 0.291 75 G C -2.266 172.492 174.900 -0.236 0.000 1.425 75 G CA -0.818 43.656 45.100 -1.043 0.000 0.787 75 G HN 1.009 nan 8.290 nan 0.000 0.484 76 L N -1.718 119.447 121.223 -0.097 0.000 2.479 76 L HA 0.963 5.303 4.340 0.000 0.000 0.255 76 L C -0.550 176.367 176.870 0.077 0.000 1.026 76 L CA -0.970 53.880 54.840 0.017 0.000 0.842 76 L CB 2.012 44.041 42.059 -0.050 0.000 1.444 76 L HN 0.836 nan 8.230 nan 0.000 0.409 77 S N 1.575 117.323 115.700 0.079 0.000 2.503 77 S HA 0.819 5.289 4.470 0.000 0.000 0.301 77 S C -0.601 174.041 174.600 0.070 0.000 1.087 77 S CA -0.759 57.488 58.200 0.079 0.000 1.042 77 S CB 1.762 65.009 63.200 0.079 0.000 1.043 77 S HN 0.851 nan 8.310 nan 0.000 0.489 78 L N -0.362 120.901 121.223 0.067 0.000 2.333 78 L HA 1.056 5.396 4.340 0.000 0.000 0.269 78 L C -0.530 176.383 176.870 0.072 0.000 1.010 78 L CA -1.162 53.722 54.840 0.073 0.000 0.818 78 L CB 1.651 43.748 42.059 0.064 0.000 1.306 78 L HN 0.914 nan 8.230 nan 0.000 0.430 79 A N 1.350 124.217 122.820 0.079 0.000 2.599 79 A HA 0.899 5.219 4.320 0.000 0.000 0.281 79 A C 0.062 177.688 177.584 0.071 0.000 1.137 79 A CA 0.297 52.375 52.037 0.068 0.000 0.767 79 A CB 0.325 19.362 19.000 0.062 0.000 1.266 79 A HN 1.774 nan 8.150 nan 0.000 0.420 80 G N 0.525 109.364 108.800 0.064 0.000 2.240 80 G HA2 0.180 4.139 3.960 0.000 0.000 0.199 80 G HA3 0.180 4.139 3.960 0.000 0.000 0.199 80 G C -0.883 174.056 174.900 0.064 0.000 1.342 80 G CA -0.671 44.468 45.100 0.065 0.000 1.145 80 G HN 0.995 nan 8.290 nan 0.000 0.477 81 L N 1.912 123.179 121.223 0.074 0.000 2.530 81 L HA 0.372 4.712 4.340 0.000 0.000 0.273 81 L C 2.145 179.058 176.870 0.072 0.000 1.141 81 L CA 0.289 55.169 54.840 0.067 0.000 0.905 81 L CB 0.805 42.907 42.059 0.072 0.000 1.202 81 L HN 0.913 nan 8.230 nan 0.000 0.473 82 A N 6.311 129.163 122.820 0.055 0.000 1.883 82 A HA -0.096 4.224 4.320 0.000 0.000 0.217 82 A C -0.191 177.426 177.584 0.055 0.000 1.186 82 A CA 1.396 53.463 52.037 0.051 0.000 0.624 82 A CB -1.305 17.718 19.000 0.039 0.000 0.822 82 A HN 0.633 nan 8.150 nan 0.000 0.444 83 P HA -0.149 nan 4.420 nan 0.000 0.216 83 P C 0.430 177.779 177.300 0.081 0.000 1.153 83 P CA 1.625 64.756 63.100 0.052 0.000 0.858 83 P CB -0.133 31.590 31.700 0.039 0.000 0.789 84 D N -1.048 119.420 120.400 0.114 0.000 2.178 84 D HA -0.099 4.541 4.640 0.000 0.000 0.201 84 D C 1.986 178.377 176.300 0.151 0.000 0.980 84 D CA 1.398 55.522 54.000 0.206 0.000 0.842 84 D CB -0.832 40.138 40.800 0.283 0.000 0.948 84 D HN 0.068 nan 8.370 nan 0.000 0.472 85 A N 0.580 123.458 122.820 0.096 0.000 1.930 85 A HA -0.166 4.154 4.320 0.000 0.000 0.217 85 A C 2.144 179.740 177.584 0.019 0.000 1.175 85 A CA 1.436 53.500 52.037 0.045 0.000 0.627 85 A CB -0.430 18.599 19.000 0.049 0.000 0.815 85 A HN 0.137 nan 8.150 nan 0.000 0.443 86 R N -0.341 120.181 120.500 0.037 0.000 2.073 86 R HA -0.093 4.247 4.340 0.000 0.000 0.234 86 R C 1.923 178.241 176.300 0.030 0.000 1.134 86 R CA 1.839 57.954 56.100 0.026 0.000 0.952 86 R CB -0.497 29.823 30.300 0.032 0.000 0.850 86 R HN 0.251 nan 8.270 nan 0.000 0.433 87 V N 1.498 121.449 119.914 0.060 0.000 2.255 87 V HA -0.279 3.841 4.120 0.000 0.000 0.247 87 V C 2.399 178.517 176.094 0.039 0.000 1.051 87 V CA 1.942 64.290 62.300 0.080 0.000 1.018 87 V CB -0.414 31.511 31.823 0.170 0.000 0.641 87 V HN 0.363 nan 8.190 nan 0.000 0.445 88 L N 0.606 121.806 121.223 -0.039 0.000 2.093 88 L HA -0.127 4.213 4.340 0.000 0.000 0.208 88 L C 2.650 179.465 176.870 -0.092 0.000 1.085 88 L CA 1.739 56.486 54.840 -0.155 0.000 0.755 88 L CB -0.639 41.201 42.059 -0.365 0.000 0.904 88 L HN 0.560 nan 8.230 nan 0.000 0.435 89 S N -1.106 114.547 115.700 -0.079 0.000 2.428 89 S HA -0.162 4.308 4.470 0.000 0.000 0.230 89 S C 1.785 176.345 174.600 -0.067 0.000 1.014 89 S CA 0.929 59.075 58.200 -0.091 0.000 0.957 89 S CB -0.477 62.676 63.200 -0.078 0.000 0.784 89 S HN 0.451 nan 8.310 nan 0.000 0.499 90 N N 0.493 119.182 118.700 -0.019 0.000 2.216 90 N HA -0.134 4.606 4.740 0.000 0.000 0.183 90 N C 1.643 177.160 175.510 0.011 0.000 1.017 90 N CA 1.193 54.240 53.050 -0.004 0.000 0.861 90 N CB -0.329 38.171 38.487 0.022 0.000 0.986 90 N HN 0.657 nan 8.380 nan 0.000 0.428 91 Y N 0.884 121.132 120.300 -0.086 0.000 2.242 91 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 91 Y C 2.249 178.089 175.900 -0.101 0.000 1.137 91 Y CA 0.835 58.882 58.100 -0.089 0.000 1.181 91 Y CB -0.164 38.228 38.460 -0.114 0.000 0.989 91 Y HN 0.017 nan 8.280 nan 0.000 0.527 92 L N 0.940 122.032 121.223 -0.219 0.000 2.056 92 L HA -0.104 4.236 4.340 0.000 0.000 0.207 92 L C 2.353 179.075 176.870 -0.247 0.000 1.078 92 L CA 1.551 56.213 54.840 -0.297 0.000 0.749 92 L CB -0.688 41.245 42.059 -0.211 0.000 0.901 92 L HN 0.114 nan 8.230 nan 0.000 0.433 93 R N -0.987 119.409 120.500 -0.172 0.000 2.105 93 R HA -0.193 4.147 4.340 0.000 0.000 0.239 93 R C 2.200 178.434 176.300 -0.110 0.000 1.135 93 R CA 1.889 57.913 56.100 -0.127 0.000 0.967 93 R CB -0.317 29.931 30.300 -0.088 0.000 0.861 93 R HN 0.574 nan 8.270 nan 0.000 0.442 94 Q N -0.133 119.586 119.800 -0.135 0.000 2.046 94 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 94 Q C 2.191 178.123 176.000 -0.114 0.000 0.975 94 Q CA 0.905 56.647 55.803 -0.102 0.000 0.836 94 Q CB 0.014 28.693 28.738 -0.098 0.000 0.896 94 Q HN 0.269 nan 8.270 nan 0.000 0.428 95 Q N 0.204 119.840 119.800 -0.275 0.000 2.096 95 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 95 Q C 2.247 178.219 176.000 -0.046 0.000 0.982 95 Q CA 1.104 56.778 55.803 -0.214 0.000 0.850 95 Q CB -0.714 27.784 28.738 -0.400 0.000 0.901 95 Q HN 0.428 nan 8.270 nan 0.000 0.422 96 C N 0.842 120.098 119.300 -0.073 0.000 2.425 96 C HA -0.091 4.369 4.460 0.000 0.000 0.277 96 C C 2.531 177.549 174.990 0.046 0.000 1.280 96 C CA 0.607 59.627 59.018 0.003 0.000 1.744 96 C CB -1.260 26.464 27.740 -0.026 0.000 1.989 96 C HN 0.605 nan 8.230 nan 0.000 0.491 97 N N -1.079 117.638 118.700 0.029 0.000 2.142 97 N HA -0.169 4.571 4.740 0.000 0.000 0.186 97 N C 1.787 177.346 175.510 0.083 0.000 1.023 97 N CA 1.039 54.114 53.050 0.043 0.000 0.852 97 N CB -0.207 38.296 38.487 0.026 0.000 0.998 97 N HN 0.645 nan 8.380 nan 0.000 0.424 98 Y N 1.336 121.627 120.300 -0.014 0.000 2.145 98 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 98 Y C 2.848 178.794 175.900 0.077 0.000 1.145 98 Y CA 1.729 59.838 58.100 0.015 0.000 1.148 98 Y CB -0.691 37.777 38.460 0.014 0.000 0.981 98 Y HN -0.028 nan 8.280 nan 0.000 0.507 99 S N -1.008 114.831 115.700 0.232 0.000 2.370 99 S HA -0.213 4.257 4.470 0.000 0.000 0.226 99 S C 2.217 176.881 174.600 0.106 0.000 1.033 99 S CA 1.820 60.144 58.200 0.206 0.000 1.011 99 S CB -0.587 62.697 63.200 0.139 0.000 0.852 99 S HN 0.587 nan 8.310 nan 0.000 0.457 100 S N 1.200 116.924 115.700 0.040 0.000 2.357 100 S HA 0.117 4.587 4.470 0.000 0.000 0.221 100 S C 1.806 176.378 174.600 -0.047 0.000 1.031 100 S CA 1.129 59.330 58.200 0.001 0.000 0.982 100 S CB -0.416 62.784 63.200 0.001 0.000 0.853 100 S HN 0.440 nan 8.310 nan 0.000 0.458 101 L N 0.925 122.095 121.223 -0.089 0.000 2.005 101 L HA -0.066 4.274 4.340 0.000 0.000 0.207 101 L C 2.343 179.065 176.870 -0.247 0.000 1.072 101 L CA 1.031 55.785 54.840 -0.144 0.000 0.744 101 L CB -0.677 41.300 42.059 -0.137 0.000 0.895 101 L HN 0.191 nan 8.230 nan 0.000 0.433 102 V N -1.349 118.307 119.914 -0.430 0.000 2.407 102 V HA -0.177 3.943 4.120 0.000 0.000 0.245 102 V C 1.608 177.297 176.094 -0.675 0.000 1.041 102 V CA 1.648 63.542 62.300 -0.676 0.000 1.040 102 V CB -0.321 30.795 31.823 -1.179 0.000 0.671 102 V HN 0.282 nan 8.190 nan 0.000 0.455 103 F N -0.770 119.065 119.950 -0.191 0.000 2.682 103 F HA 0.341 4.868 4.527 0.000 0.000 0.308 103 F C 1.193 176.942 175.800 -0.085 0.000 1.093 103 F CA 0.164 58.097 58.000 -0.112 0.000 1.244 103 F CB -0.437 38.514 39.000 -0.082 0.000 1.052 103 F HN 0.171 nan 8.300 nan 0.000 0.573 104 N N 1.814 120.541 118.700 0.046 0.000 2.721 104 N HA -0.267 4.473 4.740 0.000 0.000 0.249 104 N C 0.033 175.558 175.510 0.025 0.000 1.072 104 N CA 0.089 53.147 53.050 0.013 0.000 0.710 104 N CB -0.323 38.163 38.487 -0.002 0.000 0.993 104 N HN 0.396 nan 8.380 nan 0.000 0.547 105 R N 1.092 121.618 120.500 0.043 0.000 2.628 105 R HA 0.302 4.642 4.340 0.000 0.000 0.288 105 R C -1.004 175.274 176.300 -0.037 0.000 0.980 105 R CA -0.726 55.374 56.100 0.000 0.000 0.891 105 R CB 1.018 31.326 30.300 0.013 0.000 1.188 105 R HN 0.061 nan 8.270 nan 0.000 0.450 106 K N 3.282 123.611 120.400 -0.118 0.000 2.322 106 K HA 0.100 4.420 4.320 0.000 0.000 0.283 106 K C -0.212 176.324 176.600 -0.105 0.000 1.042 106 K CA -0.487 55.662 56.287 -0.230 0.000 0.958 106 K CB 0.756 32.916 32.500 -0.567 0.000 0.984 106 K HN 0.326 nan 8.250 nan 0.000 0.473 107 L N 3.212 124.461 121.223 0.044 0.000 2.462 107 L HA 0.085 4.425 4.340 0.000 0.000 0.272 107 L C -0.246 176.689 176.870 0.109 0.000 1.166 107 L CA 0.504 55.387 54.840 0.071 0.000 0.880 107 L CB 0.297 42.398 42.059 0.069 0.000 1.142 107 L HN 0.738 nan 8.230 nan 0.000 0.473 108 A N 4.824 127.640 122.820 -0.006 0.000 2.488 108 A HA 0.282 4.602 4.320 0.000 0.000 0.249 108 A C 1.297 178.807 177.584 -0.124 0.000 1.083 108 A CA -0.050 51.947 52.037 -0.067 0.000 0.768 108 A CB 0.310 19.244 19.000 -0.109 0.000 1.017 108 A HN 0.808 nan 8.150 nan 0.000 0.496 109 V N 2.381 122.179 119.914 -0.194 0.000 2.324 109 V HA -0.282 3.838 4.120 0.000 0.000 0.250 109 V C 2.469 178.392 176.094 -0.285 0.000 1.060 109 V CA 2.546 64.705 62.300 -0.235 0.000 1.042 109 V CB -0.955 30.709 31.823 -0.264 0.000 0.650 109 V HN 1.109 nan 8.190 nan 0.000 0.450 110 E N 0.254 120.235 120.200 -0.366 0.000 2.153 110 E HA -0.288 4.062 4.350 0.000 0.000 0.194 110 E C 2.343 178.652 176.600 -0.486 0.000 0.988 110 E CA 1.510 57.677 56.400 -0.388 0.000 0.811 110 E CB -0.070 29.449 29.700 -0.302 0.000 0.746 110 E HN 0.546 nan 8.360 nan 0.000 0.466 111 R N -0.068 120.281 120.500 -0.252 0.000 2.093 111 R HA 0.015 4.355 4.340 0.000 0.000 0.224 111 R C 2.198 178.436 176.300 -0.105 0.000 1.101 111 R CA 1.208 57.248 56.100 -0.101 0.000 0.979 111 R CB -0.271 30.013 30.300 -0.028 0.000 0.877 111 R HN 0.193 nan 8.270 nan 0.000 0.441 112 A N 0.005 122.741 122.820 -0.140 0.000 1.972 112 A HA -0.042 4.278 4.320 0.000 0.000 0.219 112 A C 2.237 179.747 177.584 -0.125 0.000 1.169 112 A CA 1.590 53.549 52.037 -0.129 0.000 0.635 112 A CB -1.087 17.821 19.000 -0.155 0.000 0.810 112 A HN 0.565 nan 8.150 nan 0.000 0.446 113 G N -1.304 107.386 108.800 -0.184 0.000 2.402 113 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 113 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 113 G C 1.447 176.317 174.900 -0.051 0.000 1.162 113 G CA 0.995 46.007 45.100 -0.146 0.000 0.777 113 G HN 0.640 nan 8.290 nan 0.000 0.539 114 H N 0.494 119.562 119.070 -0.003 0.000 2.387 114 H HA 0.056 4.612 4.556 -0.000 0.000 0.299 114 H C 2.683 178.028 175.328 0.028 0.000 1.090 114 H CA 0.825 56.880 56.048 0.012 0.000 1.332 114 H CB -0.348 29.411 29.762 -0.005 0.000 1.386 114 H HN 0.280 nan 8.280 nan 0.000 0.516 115 L N -0.011 121.299 121.223 0.143 0.000 2.056 115 L HA -0.131 4.209 4.340 0.000 0.000 0.207 115 L C 2.628 179.595 176.870 0.162 0.000 1.078 115 L CA 0.679 55.614 54.840 0.158 0.000 0.749 115 L CB -0.441 41.689 42.059 0.117 0.000 0.901 115 L HN 0.154 nan 8.230 nan 0.000 0.433 116 L N -0.681 120.576 121.223 0.057 0.000 2.046 116 L HA -0.284 4.056 4.340 0.000 0.000 0.208 116 L C 2.970 179.863 176.870 0.037 0.000 1.077 116 L CA 1.321 56.101 54.840 -0.100 0.000 0.747 116 L CB -0.660 41.179 42.059 -0.367 0.000 0.896 116 L HN 0.517 nan 8.230 nan 0.000 0.432 117 C N 0.552 119.947 119.300 0.159 0.000 2.413 117 C HA -0.208 4.252 4.460 0.000 0.000 0.276 117 C C 2.423 177.491 174.990 0.129 0.000 1.236 117 C CA 1.375 60.519 59.018 0.211 0.000 1.735 117 C CB -0.743 27.105 27.740 0.180 0.000 2.031 117 C HN 0.529 nan 8.230 nan 0.000 0.474 118 D N 0.145 120.599 120.400 0.090 0.000 2.178 118 D HA -0.113 4.527 4.640 0.000 0.000 0.202 118 D C 2.233 178.538 176.300 0.008 0.000 0.974 118 D CA 1.098 55.129 54.000 0.050 0.000 0.841 118 D CB -0.493 40.336 40.800 0.048 0.000 0.953 118 D HN 0.665 nan 8.370 nan 0.000 0.478 119 K N 0.512 120.883 120.400 -0.049 0.000 2.103 119 K HA 0.001 4.321 4.320 0.000 0.000 0.204 119 K C 1.968 178.560 176.600 -0.014 0.000 1.052 119 K CA 0.880 57.071 56.287 -0.161 0.000 0.945 119 K CB 0.098 32.318 32.500 -0.468 0.000 0.722 119 K HN -0.008 nan 8.250 nan 0.000 0.443 120 A N 1.167 124.015 122.820 0.047 0.000 1.930 120 A HA -0.183 4.137 4.320 0.000 0.000 0.217 120 A C 2.093 179.783 177.584 0.177 0.000 1.175 120 A CA 1.201 53.361 52.037 0.206 0.000 0.627 120 A CB -0.538 18.659 19.000 0.327 0.000 0.815 120 A HN 0.368 nan 8.150 nan 0.000 0.443 121 Q N 0.373 120.235 119.800 0.103 0.000 2.124 121 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 121 Q C 1.737 177.762 176.000 0.042 0.000 0.977 121 Q CA 1.872 57.712 55.803 0.061 0.000 0.850 121 Q CB -0.203 28.562 28.738 0.044 0.000 0.901 121 Q HN 0.726 nan 8.270 nan 0.000 0.429 122 K N 0.181 120.606 120.400 0.042 0.000 2.209 122 K HA -0.047 4.273 4.320 0.000 0.000 0.204 122 K C 1.199 177.809 176.600 0.016 0.000 1.048 122 K CA 0.896 57.195 56.287 0.020 0.000 0.940 122 K CB 0.037 32.541 32.500 0.008 0.000 0.729 122 K HN 0.199 nan 8.250 nan 0.000 0.451 123 N N 0.805 119.532 118.700 0.045 0.000 2.346 123 N HA -0.014 4.726 4.740 0.000 0.000 0.225 123 N C 0.334 175.834 175.510 -0.017 0.000 1.144 123 N CA 0.723 53.773 53.050 -0.000 0.000 0.837 123 N CB 0.895 39.377 38.487 -0.008 0.000 1.069 123 N HN 0.277 nan 8.380 nan 0.000 0.487 124 T N -4.440 110.103 114.554 -0.018 0.000 3.253 124 T HA 0.129 4.479 4.350 0.000 0.000 0.299 124 T C 0.903 175.553 174.700 -0.083 0.000 0.927 124 T CA -0.285 61.784 62.100 -0.052 0.000 0.926 124 T CB 0.399 69.242 68.868 -0.042 0.000 1.183 124 T HN 0.007 nan 8.240 nan 0.000 0.557 125 Q N 0.381 120.148 119.800 -0.054 0.000 2.157 125 Q HA 0.435 4.775 4.340 0.000 0.000 0.235 125 Q C -0.574 175.410 176.000 -0.027 0.000 0.803 125 Q CA -0.102 55.666 55.803 -0.058 0.000 0.967 125 Q CB 1.117 29.836 28.738 -0.031 0.000 1.150 125 Q HN 0.378 nan 8.270 nan 0.000 0.482 126 S N 0.234 115.927 115.700 -0.012 0.000 2.503 126 S HA 0.310 4.780 4.470 0.000 0.000 0.301 126 S C -1.261 173.373 174.600 0.057 0.000 1.087 126 S CA -0.578 57.636 58.200 0.024 0.000 1.042 126 S CB 0.937 64.143 63.200 0.010 0.000 1.043 126 S HN 0.283 nan 8.310 nan 0.000 0.489 127 Y N 2.023 122.294 120.300 -0.048 0.000 2.480 127 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 127 Y C 1.372 177.245 175.900 -0.044 0.000 1.220 127 Y CA 1.398 59.470 58.100 -0.046 0.000 1.430 127 Y CB 0.110 38.548 38.460 -0.036 0.000 1.311 127 Y HN 0.942 nan 8.280 nan 0.000 0.575 128 G N 2.545 110.951 108.800 -0.656 0.000 2.320 128 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 128 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 128 G C 0.537 175.274 174.900 -0.273 0.000 1.033 128 G CA 0.150 44.928 45.100 -0.537 0.000 0.620 128 G HN 1.288 nan 8.290 nan 0.000 0.517 129 G N -0.055 108.633 108.800 -0.186 0.000 2.502 129 G HA2 0.723 4.683 3.960 0.000 0.000 0.305 129 G HA3 0.723 4.683 3.960 0.000 0.000 0.305 129 G C -0.012 174.800 174.900 -0.147 0.000 1.190 129 G CA 0.059 45.067 45.100 -0.154 0.000 0.933 129 G HN 1.123 nan 8.290 nan 0.000 0.503 130 R N 0.181 120.582 120.500 -0.165 0.000 2.807 130 R HA 0.623 4.963 4.340 0.000 0.000 0.276 130 R C -3.031 173.163 176.300 -0.177 0.000 0.979 130 R CA -1.620 54.395 56.100 -0.141 0.000 0.928 130 R CB 1.625 31.850 30.300 -0.125 0.000 1.191 130 R HN 0.239 nan 8.270 nan 0.000 0.471 131 P HA 0.053 nan 4.420 nan 0.000 0.273 131 P C -1.169 176.085 177.300 -0.076 0.000 1.250 131 P CA -0.219 62.851 63.100 -0.049 0.000 0.793 131 P CB 0.231 31.935 31.700 0.007 0.000 1.011 132 Y N -0.638 119.688 120.300 0.044 0.000 2.309 132 Y HA 0.423 4.973 4.550 -0.000 0.000 0.327 132 Y C 1.677 177.616 175.900 0.065 0.000 1.172 132 Y CA 0.376 58.518 58.100 0.070 0.000 1.280 132 Y CB 0.347 38.891 38.460 0.141 0.000 1.234 132 Y HN 0.368 nan 8.280 nan 0.000 0.512 133 G N 2.108 111.023 108.800 0.191 0.000 4.464 133 G HA2 0.446 4.406 3.960 0.000 0.000 0.297 133 G HA3 0.446 4.406 3.960 0.000 0.000 0.297 133 G C -1.389 173.595 174.900 0.139 0.000 1.342 133 G CA -0.181 44.998 45.100 0.131 0.000 1.335 133 G HN 0.498 nan 8.290 nan 0.000 0.609 134 V N -0.161 119.861 119.914 0.180 0.000 3.000 134 V HA 0.845 4.965 4.120 0.000 0.000 0.300 134 V C -0.116 176.091 176.094 0.189 0.000 1.251 134 V CA -0.213 62.187 62.300 0.166 0.000 0.972 134 V CB 2.146 34.074 31.823 0.175 0.000 1.065 134 V HN 0.511 nan 8.190 nan 0.000 0.431 135 G N 4.653 113.539 108.800 0.142 0.000 2.417 135 G HA2 0.770 4.730 3.960 0.000 0.000 0.334 135 G HA3 0.770 4.730 3.960 0.000 0.000 0.334 135 G C -1.530 173.496 174.900 0.210 0.000 1.150 135 G CA -0.680 44.503 45.100 0.138 0.000 0.923 135 G HN 0.831 nan 8.290 nan 0.000 0.485 136 L N 0.480 121.881 121.223 0.296 0.000 2.422 136 L HA 0.523 4.863 4.340 0.000 0.000 0.264 136 L C -0.708 176.262 176.870 0.166 0.000 0.984 136 L CA -0.725 54.243 54.840 0.213 0.000 0.819 136 L CB 2.522 44.688 42.059 0.177 0.000 1.330 136 L HN 0.226 nan 8.230 nan 0.000 0.410 137 L N 3.778 125.064 121.223 0.105 0.000 2.319 137 L HA 0.566 4.906 4.340 0.000 0.000 0.281 137 L C -1.033 175.879 176.870 0.070 0.000 1.005 137 L CA -0.460 54.433 54.840 0.088 0.000 0.828 137 L CB 1.914 44.022 42.059 0.082 0.000 1.227 137 L HN 0.426 nan 8.230 nan 0.000 0.415 138 I N 4.856 125.458 120.570 0.053 0.000 2.378 138 I HA 0.435 4.605 4.170 0.000 0.000 0.291 138 I C 0.026 176.176 176.117 0.056 0.000 0.992 138 I CA -0.247 61.067 61.300 0.024 0.000 1.154 138 I CB 1.669 39.646 38.000 -0.038 0.000 1.315 138 I HN 0.414 nan 8.210 nan 0.000 0.448 139 I N 2.455 123.083 120.570 0.096 0.000 2.603 139 I HA 1.071 5.241 4.170 0.000 0.000 0.300 139 I C -0.006 176.198 176.117 0.144 0.000 1.017 139 I CA -0.433 60.954 61.300 0.144 0.000 1.098 139 I CB 2.160 40.273 38.000 0.188 0.000 1.279 139 I HN 0.625 nan 8.210 nan 0.000 0.437 140 G N 2.963 111.867 108.800 0.174 0.000 2.579 140 G HA2 0.423 4.383 3.960 0.000 0.000 0.292 140 G HA3 0.423 4.383 3.960 0.000 0.000 0.292 140 G C -2.622 172.454 174.900 0.293 0.000 1.484 140 G CA -0.582 44.622 45.100 0.173 0.000 0.813 140 G HN 0.651 nan 8.290 nan 0.000 0.515 141 Y N 2.315 122.720 120.300 0.175 0.000 2.345 141 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 141 Y C -0.225 175.809 175.900 0.223 0.000 0.959 141 Y CA -0.747 57.453 58.100 0.166 0.000 1.204 141 Y CB 1.128 39.633 38.460 0.075 0.000 1.135 141 Y HN 0.831 nan 8.280 nan 0.000 0.477 142 D N 2.136 122.495 120.400 -0.068 0.000 2.658 142 D HA 0.243 4.883 4.640 0.000 0.000 0.243 142 D C 0.266 176.442 176.300 -0.206 0.000 1.159 142 D CA -0.558 53.414 54.000 -0.047 0.000 1.084 142 D CB 0.610 41.428 40.800 0.029 0.000 1.227 142 D HN 0.298 nan 8.370 nan 0.000 0.636 143 K N -0.959 119.373 120.400 -0.114 0.000 2.555 143 K HA 0.039 4.359 4.320 0.000 0.000 0.193 143 K C 0.548 177.095 176.600 -0.087 0.000 1.032 143 K CA 0.720 56.946 56.287 -0.102 0.000 1.004 143 K CB -0.144 32.316 32.500 -0.066 0.000 0.804 143 K HN 0.445 nan 8.250 nan 0.000 0.496 144 S N -1.319 114.346 115.700 -0.057 0.000 2.855 144 S HA 0.349 4.819 4.470 0.000 0.000 0.249 144 S C 0.520 175.059 174.600 -0.102 0.000 1.033 144 S CA -0.145 58.054 58.200 -0.001 0.000 1.038 144 S CB 0.828 64.096 63.200 0.113 0.000 0.960 144 S HN 0.379 nan 8.310 nan 0.000 0.548 145 G N 1.353 109.931 108.800 -0.370 0.000 2.482 145 G HA2 0.285 4.245 3.960 0.000 0.000 0.214 145 G HA3 0.285 4.245 3.960 0.000 0.000 0.214 145 G C -0.047 174.499 174.900 -0.590 0.000 1.271 145 G CA -0.388 44.371 45.100 -0.568 0.000 0.944 145 G HN 1.438 nan 8.290 nan 0.000 0.568 146 A N 0.189 122.887 122.820 -0.204 0.000 2.340 146 A HA 0.772 5.092 4.320 0.000 0.000 0.268 146 A C 0.030 177.381 177.584 -0.388 0.000 1.100 146 A CA 0.116 52.159 52.037 0.009 0.000 0.803 146 A CB 0.465 19.573 19.000 0.180 0.000 1.043 146 A HN 1.116 nan 8.150 nan 0.000 0.488 147 H N 0.178 119.296 119.070 0.080 0.000 2.996 147 H HA 0.548 5.104 4.556 0.000 0.000 0.368 147 H C -1.806 173.546 175.328 0.040 0.000 1.185 147 H CA -0.555 55.509 56.048 0.027 0.000 1.160 147 H CB 1.780 31.534 29.762 -0.014 0.000 1.820 147 H HN 0.581 nan 8.280 nan 0.000 0.547 148 L N 2.825 124.130 121.223 0.137 0.000 2.438 148 L HA 0.457 4.797 4.340 0.000 0.000 0.270 148 L C -1.967 174.937 176.870 0.058 0.000 0.972 148 L CA -0.533 54.363 54.840 0.093 0.000 0.831 148 L CB 1.441 43.549 42.059 0.083 0.000 1.273 148 L HN 0.336 nan 8.230 nan 0.000 0.405 149 L N 3.735 124.988 121.223 0.049 0.000 2.354 149 L HA 0.622 4.962 4.340 0.000 0.000 0.269 149 L C -0.456 176.449 176.870 0.059 0.000 1.005 149 L CA -0.236 54.624 54.840 0.034 0.000 0.819 149 L CB 1.970 44.033 42.059 0.007 0.000 1.311 149 L HN 0.691 nan 8.230 nan 0.000 0.423 150 E N 1.999 122.236 120.200 0.062 0.000 2.165 150 E HA 0.319 4.669 4.350 0.000 0.000 0.266 150 E C -1.831 174.836 176.600 0.113 0.000 0.889 150 E CA -0.582 55.866 56.400 0.080 0.000 0.756 150 E CB 1.298 31.025 29.700 0.045 0.000 1.131 150 E HN 0.395 nan 8.360 nan 0.000 0.411 151 F N 4.324 124.269 119.950 -0.008 0.000 2.427 151 F HA 0.382 4.909 4.527 0.000 0.000 0.346 151 F C -0.869 174.930 175.800 -0.002 0.000 1.120 151 F CA -0.510 57.481 58.000 -0.014 0.000 1.033 151 F CB 1.202 40.183 39.000 -0.031 0.000 1.126 151 F HN 0.304 nan 8.300 nan 0.000 0.462 152 Q N 7.349 126.618 119.800 -0.886 0.000 2.312 152 Q HA 0.315 4.655 4.340 0.000 0.000 0.263 152 Q C -2.070 173.318 176.000 -1.019 0.000 0.995 152 Q CA -2.299 53.065 55.803 -0.732 0.000 0.853 152 Q CB 1.820 30.365 28.738 -0.321 0.000 1.300 152 Q HN 0.430 nan 8.270 nan 0.000 0.448 153 P HA -0.210 nan 4.420 nan 0.000 0.219 153 P C 1.055 178.271 177.300 -0.139 0.000 1.144 153 P CA 1.613 64.558 63.100 -0.257 0.000 0.806 153 P CB 0.328 32.008 31.700 -0.034 0.000 0.771 154 S N -2.359 113.233 115.700 -0.180 0.000 2.453 154 S HA 0.095 4.565 4.470 0.000 0.000 0.231 154 S C 1.741 176.298 174.600 -0.072 0.000 1.005 154 S CA 0.927 59.071 58.200 -0.094 0.000 0.949 154 S CB -1.074 62.073 63.200 -0.089 0.000 0.774 154 S HN 0.295 nan 8.310 nan 0.000 0.510 155 G N 0.976 109.687 108.800 -0.149 0.000 2.192 155 G HA2 -0.174 3.786 3.960 0.000 0.000 0.193 155 G HA3 -0.174 3.786 3.960 0.000 0.000 0.193 155 G C -0.356 174.535 174.900 -0.015 0.000 0.999 155 G CA -0.339 44.751 45.100 -0.017 0.000 0.659 155 G HN 0.464 nan 8.290 nan 0.000 0.503 156 N N 0.712 119.348 118.700 -0.106 0.000 2.422 156 N HA 0.451 5.191 4.740 0.000 0.000 0.264 156 N C -0.351 175.138 175.510 -0.034 0.000 1.063 156 N CA 0.173 53.194 53.050 -0.049 0.000 0.959 156 N CB 2.106 40.558 38.487 -0.058 0.000 1.087 156 N HN 0.105 nan 8.380 nan 0.000 0.483 157 V N 2.322 122.266 119.914 0.050 0.000 2.448 157 V HA 0.431 4.551 4.120 0.000 0.000 0.295 157 V C 0.139 176.256 176.094 0.038 0.000 1.025 157 V CA -0.442 61.906 62.300 0.080 0.000 0.859 157 V CB 1.918 33.821 31.823 0.132 0.000 0.988 157 V HN 0.567 nan 8.190 nan 0.000 0.431 158 T N 3.742 118.310 114.554 0.024 0.000 2.893 158 T HA 0.404 4.754 4.350 0.000 0.000 0.293 158 T C -0.651 174.046 174.700 -0.006 0.000 1.027 158 T CA -0.527 61.577 62.100 0.005 0.000 0.988 158 T CB 2.047 70.917 68.868 0.003 0.000 1.043 158 T HN 0.769 nan 8.240 nan 0.000 0.461 159 E N 2.807 122.991 120.200 -0.027 0.000 2.227 159 E HA 0.607 4.957 4.350 0.000 0.000 0.282 159 E C -1.038 175.508 176.600 -0.091 0.000 1.015 159 E CA -0.462 55.912 56.400 -0.043 0.000 0.823 159 E CB 0.520 30.195 29.700 -0.041 0.000 1.081 159 E HN 0.444 nan 8.360 nan 0.000 0.396 160 L N 2.897 124.063 121.223 -0.094 0.000 2.322 160 L HA 0.335 4.675 4.340 0.000 0.000 0.252 160 L C -0.179 176.594 176.870 -0.162 0.000 1.055 160 L CA -0.967 53.790 54.840 -0.139 0.000 0.849 160 L CB 0.693 42.743 42.059 -0.015 0.000 1.446 160 L HN 0.597 nan 8.230 nan 0.000 0.416 161 Y N -0.067 120.257 120.300 0.040 0.000 2.448 161 Y HA 0.407 4.957 4.550 0.000 0.000 0.289 161 Y C 1.173 177.100 175.900 0.046 0.000 1.114 161 Y CA 0.430 58.552 58.100 0.037 0.000 1.235 161 Y CB 0.475 38.950 38.460 0.026 0.000 1.045 161 Y HN 0.600 nan 8.280 nan 0.000 0.554 162 G N -1.897 107.016 108.800 0.189 0.000 2.576 162 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 162 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 162 G C -1.298 173.668 174.900 0.110 0.000 1.442 162 G CA -0.055 45.129 45.100 0.140 0.000 0.792 162 G HN -0.068 nan 8.290 nan 0.000 0.491 163 T N -1.969 112.643 114.554 0.098 0.000 2.636 163 T HA 0.753 5.103 4.350 0.000 0.000 0.298 163 T C -1.706 173.040 174.700 0.076 0.000 1.849 163 T CA 0.761 62.910 62.100 0.083 0.000 0.963 163 T CB 0.844 69.752 68.868 0.067 0.000 1.907 163 T HN 2.435 nan 8.240 nan 0.000 0.496 164 A N 1.300 124.160 122.820 0.066 0.000 2.594 164 A HA 0.889 5.209 4.320 0.000 0.000 0.295 164 A C -1.228 176.387 177.584 0.051 0.000 1.071 164 A CA -0.635 51.437 52.037 0.059 0.000 0.685 164 A CB 1.091 20.126 19.000 0.058 0.000 1.285 164 A HN 1.445 nan 8.150 nan 0.000 0.405 165 I N -1.429 119.170 120.570 0.048 0.000 2.994 165 I HA 0.961 5.131 4.170 0.000 0.000 0.306 165 I C 0.265 176.408 176.117 0.043 0.000 1.195 165 I CA -0.335 60.991 61.300 0.044 0.000 1.001 165 I CB 2.106 40.133 38.000 0.046 0.000 1.244 165 I HN 2.036 nan 8.210 nan 0.000 0.437 166 G N 2.311 111.134 108.800 0.039 0.000 2.396 166 G HA2 0.337 4.297 3.960 0.000 0.000 0.254 166 G HA3 0.337 4.297 3.960 0.000 0.000 0.254 166 G C -0.640 174.280 174.900 0.034 0.000 1.248 166 G CA -0.354 44.769 45.100 0.038 0.000 1.033 166 G HN 1.533 nan 8.290 nan 0.000 0.502 167 A N -0.170 122.669 122.820 0.032 0.000 2.454 167 A HA 0.662 4.982 4.320 0.000 0.000 0.260 167 A C 1.448 179.048 177.584 0.027 0.000 1.106 167 A CA 1.394 53.448 52.037 0.028 0.000 0.780 167 A CB -0.362 18.653 19.000 0.026 0.000 1.044 167 A HN 1.914 nan 8.150 nan 0.000 0.498 168 R N 0.947 121.463 120.500 0.027 0.000 3.994 168 R HA -0.254 4.086 4.340 0.000 0.000 0.403 168 R C 1.620 177.938 176.300 0.030 0.000 1.126 168 R CA 1.177 57.292 56.100 0.026 0.000 1.143 168 R CB -2.632 27.682 30.300 0.023 0.000 1.695 168 R HN 1.132 nan 8.270 nan 0.000 0.555 169 S N 0.440 116.159 115.700 0.032 0.000 2.407 169 S HA -0.349 4.121 4.470 0.000 0.000 0.235 169 S C 1.743 176.368 174.600 0.043 0.000 1.036 169 S CA 1.639 59.861 58.200 0.037 0.000 1.013 169 S CB -0.170 63.053 63.200 0.039 0.000 0.820 169 S HN 0.449 nan 8.310 nan 0.000 0.476 170 Q N 2.239 122.064 119.800 0.041 0.000 2.308 170 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 170 Q C 1.908 177.940 176.000 0.053 0.000 0.985 170 Q CA 1.736 57.566 55.803 0.045 0.000 0.881 170 Q CB -1.296 27.465 28.738 0.038 0.000 0.917 170 Q HN 0.659 nan 8.270 nan 0.000 0.443 171 G N -0.163 108.666 108.800 0.048 0.000 2.484 171 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 171 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 171 G C 1.454 176.403 174.900 0.082 0.000 1.219 171 G CA 1.104 46.236 45.100 0.054 0.000 0.791 171 G HN 0.535 nan 8.290 nan 0.000 0.550 172 A N 0.465 123.324 122.820 0.066 0.000 1.978 172 A HA -0.047 4.273 4.320 0.000 0.000 0.220 172 A C 2.220 179.899 177.584 0.158 0.000 1.170 172 A CA 2.223 54.316 52.037 0.095 0.000 0.636 172 A CB -0.424 18.602 19.000 0.044 0.000 0.810 172 A HN 0.427 nan 8.150 nan 0.000 0.448 173 K N -0.895 119.571 120.400 0.109 0.000 2.147 173 K HA -0.114 4.206 4.320 0.000 0.000 0.205 173 K C 1.861 178.521 176.600 0.100 0.000 1.049 173 K CA 1.752 58.099 56.287 0.101 0.000 0.936 173 K CB -0.183 32.360 32.500 0.072 0.000 0.722 173 K HN 0.496 nan 8.250 nan 0.000 0.446 174 T N -0.242 114.374 114.554 0.104 0.000 2.809 174 T HA -0.140 4.210 4.350 0.000 0.000 0.260 174 T C 1.363 176.117 174.700 0.090 0.000 1.039 174 T CA 1.146 63.296 62.100 0.082 0.000 1.141 174 T CB -0.468 68.445 68.868 0.076 0.000 0.869 174 T HN 0.342 nan 8.240 nan 0.000 0.437 175 Y N 2.139 122.452 120.300 0.022 0.000 2.081 175 Y HA -0.194 4.356 4.550 0.000 0.000 0.280 175 Y C 2.003 177.916 175.900 0.021 0.000 1.163 175 Y CA 1.338 59.450 58.100 0.019 0.000 1.135 175 Y CB -0.617 37.855 38.460 0.020 0.000 0.970 175 Y HN 0.097 nan 8.280 nan 0.000 0.498 176 L N 0.196 121.490 121.223 0.119 0.000 1.994 176 L HA -0.245 4.095 4.340 0.000 0.000 0.208 176 L C 2.558 179.398 176.870 -0.049 0.000 1.071 176 L CA 2.014 56.871 54.840 0.028 0.000 0.745 176 L CB -0.738 41.408 42.059 0.145 0.000 0.892 176 L HN 0.304 nan 8.230 nan 0.000 0.431 177 E N -0.399 119.802 120.200 0.001 0.000 2.333 177 E HA -0.250 4.100 4.350 0.000 0.000 0.200 177 E C 2.299 178.867 176.600 -0.053 0.000 1.010 177 E CA 0.774 57.172 56.400 -0.003 0.000 0.841 177 E CB 0.192 29.905 29.700 0.022 0.000 0.757 177 E HN 0.189 nan 8.360 nan 0.000 0.508 178 R N -0.526 119.905 120.500 -0.115 0.000 2.062 178 R HA 0.042 4.382 4.340 0.000 0.000 0.218 178 R C 1.912 178.088 176.300 -0.207 0.000 1.161 178 R CA 1.480 57.491 56.100 -0.149 0.000 0.994 178 R CB -0.620 29.581 30.300 -0.166 0.000 0.888 178 R HN 0.087 nan 8.270 nan 0.000 0.442 179 T N 2.725 117.066 114.554 -0.355 0.000 3.139 179 T HA -0.072 4.278 4.350 0.000 0.000 0.267 179 T C 1.090 175.680 174.700 -0.183 0.000 1.164 179 T CA -0.031 61.867 62.100 -0.337 0.000 1.075 179 T CB -0.413 68.112 68.868 -0.572 0.000 0.904 179 T HN -0.007 nan 8.240 nan 0.000 0.540 184 G N 1.417 110.263 108.800 0.076 0.000 2.228 184 G HA2 -0.329 3.631 3.960 0.000 0.000 0.270 184 G HA3 -0.329 3.631 3.960 0.000 0.000 0.270 184 G C 0.297 175.177 174.900 -0.034 0.000 0.976 184 G CA 0.820 45.949 45.100 0.048 0.000 0.636 184 G HN 0.644 nan 8.290 nan 0.000 0.542 185 N N 0.410 119.051 118.700 -0.099 0.000 2.664 185 N HA 0.412 5.152 4.740 0.000 0.000 0.257 185 N C -0.871 174.513 175.510 -0.211 0.000 1.108 185 N CA -1.499 51.477 53.050 -0.124 0.000 0.822 185 N CB 1.605 40.056 38.487 -0.060 0.000 1.199 185 N HN 0.036 nan 8.380 nan 0.000 0.529 186 P HA -0.157 nan 4.420 nan 0.000 0.214 186 P C 0.366 177.605 177.300 -0.101 0.000 1.163 186 P CA 1.271 64.162 63.100 -0.348 0.000 0.883 186 P CB 0.343 31.841 31.700 -0.337 0.000 0.788 187 D N -0.153 120.235 120.400 -0.019 0.000 2.190 187 D HA -0.176 4.464 4.640 0.000 0.000 0.200 187 D C 1.908 178.275 176.300 0.113 0.000 0.992 187 D CA 1.052 55.122 54.000 0.116 0.000 0.854 187 D CB -0.167 40.662 40.800 0.049 0.000 0.936 187 D HN 0.269 nan 8.370 nan 0.000 0.462 188 E N 0.606 120.821 120.200 0.024 0.000 2.076 188 E HA -0.020 4.330 4.350 0.000 0.000 0.190 188 E C 2.426 179.046 176.600 0.033 0.000 0.979 188 E CA -0.045 56.372 56.400 0.028 0.000 0.807 188 E CB -0.330 29.370 29.700 0.000 0.000 0.761 188 E HN 0.329 nan 8.360 nan 0.000 0.454 189 L N 0.685 121.908 121.223 -0.001 0.000 2.046 189 L HA -0.149 4.191 4.340 0.000 0.000 0.208 189 L C 2.378 179.255 176.870 0.013 0.000 1.077 189 L CA 0.915 55.759 54.840 0.008 0.000 0.747 189 L CB -0.202 41.848 42.059 -0.016 0.000 0.896 189 L HN 0.123 nan 8.230 nan 0.000 0.432 190 I N -0.458 120.106 120.570 -0.011 0.000 2.226 190 I HA -0.336 3.834 4.170 0.000 0.000 0.245 190 I C 2.492 178.593 176.117 -0.026 0.000 1.100 190 I CA 1.284 62.529 61.300 -0.091 0.000 1.374 190 I CB -0.288 37.539 38.000 -0.289 0.000 1.057 190 I HN 0.221 nan 8.210 nan 0.000 0.413 191 K N 0.895 121.360 120.400 0.108 0.000 2.057 191 K HA -0.145 4.175 4.320 0.000 0.000 0.207 191 K C 2.254 178.899 176.600 0.074 0.000 1.049 191 K CA 1.529 57.899 56.287 0.138 0.000 0.931 191 K CB -0.229 32.354 32.500 0.139 0.000 0.714 191 K HN 0.303 nan 8.250 nan 0.000 0.440 192 A N 0.902 123.771 122.820 0.082 0.000 1.972 192 A HA -0.080 4.240 4.320 0.000 0.000 0.219 192 A C 2.302 179.946 177.584 0.101 0.000 1.169 192 A CA 1.849 53.963 52.037 0.127 0.000 0.635 192 A CB -0.892 18.190 19.000 0.136 0.000 0.810 192 A HN 0.447 nan 8.150 nan 0.000 0.446 193 G N -0.658 108.171 108.800 0.047 0.000 2.394 193 G HA2 -0.056 3.904 3.960 0.000 0.000 0.215 193 G HA3 -0.056 3.904 3.960 0.000 0.000 0.215 193 G C 1.426 176.305 174.900 -0.035 0.000 1.165 193 G CA 1.145 46.256 45.100 0.017 0.000 0.784 193 G HN 0.314 nan 8.290 nan 0.000 0.535 194 V N 0.587 120.475 119.914 -0.044 0.000 2.626 194 V HA -0.098 4.022 4.120 0.000 0.000 0.252 194 V C 2.475 178.507 176.094 -0.103 0.000 1.067 194 V CA 2.013 64.279 62.300 -0.057 0.000 1.081 194 V CB -0.100 31.714 31.823 -0.016 0.000 0.686 194 V HN 0.550 nan 8.190 nan 0.000 0.468 195 E N 0.534 120.650 120.200 -0.140 0.000 2.046 195 E HA -0.160 4.190 4.350 0.000 0.000 0.190 195 E C 2.282 178.524 176.600 -0.596 0.000 0.982 195 E CA 1.210 57.438 56.400 -0.285 0.000 0.800 195 E CB -0.244 29.329 29.700 -0.212 0.000 0.756 195 E HN 0.540 nan 8.360 nan 0.000 0.449 196 A N 1.324 123.753 122.820 -0.651 0.000 1.877 196 A HA -0.185 4.135 4.320 0.000 0.000 0.216 196 A C 2.265 179.691 177.584 -0.263 0.000 1.186 196 A CA 1.355 53.019 52.037 -0.622 0.000 0.620 196 A CB -0.732 18.232 19.000 -0.061 0.000 0.822 196 A HN 0.491 nan 8.150 nan 0.000 0.443 197 I N 0.727 121.207 120.570 -0.151 0.000 2.361 197 I HA -0.232 3.938 4.170 0.000 0.000 0.251 197 I C 2.339 178.407 176.117 -0.081 0.000 1.133 197 I CA 1.740 62.994 61.300 -0.078 0.000 1.413 197 I CB -0.013 37.959 38.000 -0.047 0.000 1.073 197 I HN 0.463 nan 8.210 nan 0.000 0.424 198 S N -0.641 114.988 115.700 -0.118 0.000 2.522 198 S HA -0.152 4.318 4.470 0.000 0.000 0.227 198 S C 1.721 176.270 174.600 -0.084 0.000 0.986 198 S CA 0.355 58.503 58.200 -0.087 0.000 0.929 198 S CB -0.094 63.053 63.200 -0.088 0.000 0.769 198 S HN 0.439 nan 8.310 nan 0.000 0.529 199 Q N 1.576 121.304 119.800 -0.119 0.000 2.436 199 Q HA 0.217 4.557 4.340 0.000 0.000 0.209 199 Q C 1.249 177.238 176.000 -0.019 0.000 0.965 199 Q CA 0.796 56.557 55.803 -0.071 0.000 0.910 199 Q CB -0.237 28.455 28.738 -0.075 0.000 0.980 199 Q HN 0.558 nan 8.270 nan 0.000 0.491 200 S N -0.872 114.816 115.700 -0.020 0.000 2.578 200 S HA 0.285 4.755 4.470 0.000 0.000 0.231 200 S C 0.239 174.841 174.600 0.004 0.000 0.994 200 S CA -0.307 57.894 58.200 0.002 0.000 0.956 200 S CB 0.386 63.592 63.200 0.010 0.000 0.870 200 S HN 0.214 nan 8.310 nan 0.000 0.494 201 L N 0.992 122.212 121.223 -0.005 0.000 2.505 201 L HA 0.432 4.772 4.340 0.000 0.000 0.226 201 L C 1.530 178.404 176.870 0.007 0.000 1.211 201 L CA 0.029 54.870 54.840 0.002 0.000 0.828 201 L CB 0.266 42.322 42.059 -0.005 0.000 1.331 201 L HN 0.207 nan 8.230 nan 0.000 0.513 202 R N -1.202 119.304 120.500 0.010 0.000 1.979 202 R HA -0.128 4.212 4.340 0.000 0.000 0.028 202 R C 1.041 177.349 176.300 0.014 0.000 0.822 202 R CA 0.661 56.768 56.100 0.012 0.000 3.465 202 R CB -0.960 29.348 30.300 0.014 0.000 0.778 202 R HN 0.712 nan 8.270 nan 0.000 0.573 203 D N 0.738 121.149 120.400 0.019 0.000 2.127 203 D HA -0.134 4.506 4.640 0.000 0.000 0.206 203 D C 0.483 176.797 176.300 0.024 0.000 0.989 203 D CA 2.159 56.173 54.000 0.022 0.000 0.877 203 D CB 0.124 40.942 40.800 0.029 0.000 1.042 203 D HN 0.497 nan 8.370 nan 0.000 0.455 211 S N 3.607 119.297 115.700 -0.017 0.000 2.668 211 S HA 0.867 5.337 4.470 0.000 0.000 0.277 211 S C -1.424 173.162 174.600 -0.023 0.000 1.170 211 S CA -0.413 57.784 58.200 -0.004 0.000 0.994 211 S CB 0.722 63.931 63.200 0.015 0.000 1.051 211 S HN 0.557 nan 8.310 nan 0.000 0.484 212 I N 3.167 123.721 120.570 -0.028 0.000 2.647 212 I HA 0.781 4.951 4.170 0.000 0.000 0.295 212 I C -0.242 175.814 176.117 -0.102 0.000 1.078 212 I CA -0.903 60.359 61.300 -0.064 0.000 1.048 212 I CB 2.180 40.108 38.000 -0.121 0.000 1.239 212 I HN 0.728 nan 8.210 nan 0.000 0.421 213 A N 5.970 128.688 122.820 -0.170 0.000 2.414 213 A HA 0.909 5.229 4.320 0.000 0.000 0.306 213 A C -1.421 175.952 177.584 -0.351 0.000 1.054 213 A CA -0.473 51.330 52.037 -0.390 0.000 0.724 213 A CB 1.902 20.631 19.000 -0.452 0.000 1.267 213 A HN 0.691 nan 8.150 nan 0.000 0.418 214 I N 1.259 121.552 120.570 -0.462 0.000 2.865 214 I HA 0.811 4.981 4.170 0.000 0.000 0.302 214 I C -1.575 174.400 176.117 -0.238 0.000 1.140 214 I CA -0.788 60.381 61.300 -0.218 0.000 1.021 214 I CB 2.190 40.188 38.000 -0.004 0.000 1.233 214 I HN 0.766 nan 8.210 nan 0.000 0.427 215 V N 5.801 125.694 119.914 -0.035 0.000 3.048 215 V HA 1.026 5.146 4.120 0.000 0.000 0.303 215 V C -0.638 175.426 176.094 -0.051 0.000 1.214 215 V CA 0.577 62.895 62.300 0.029 0.000 0.984 215 V CB 1.714 33.662 31.823 0.208 0.000 1.054 215 V HN 1.177 nan 8.190 nan 0.000 0.430 216 G N 3.379 112.025 108.800 -0.257 0.000 2.349 216 G HA2 0.295 4.255 3.960 0.000 0.000 0.294 216 G HA3 0.295 4.255 3.960 0.000 0.000 0.294 216 G C -0.047 174.158 174.900 -1.159 0.000 1.380 216 G CA 0.097 44.688 45.100 -0.849 0.000 0.811 216 G HN 1.002 nan 8.290 nan 0.000 0.519 217 K N -1.036 118.282 120.400 -1.804 0.000 2.113 217 K HA -0.264 4.056 4.320 0.000 0.000 0.224 217 K C 0.330 176.673 176.600 -0.428 0.000 0.975 217 K CA 2.687 58.324 56.287 -1.083 0.000 0.973 217 K CB -0.094 32.092 32.500 -0.525 0.000 0.867 217 K HN 0.359 nan 8.250 nan 0.000 0.470 218 D N -0.363 119.857 120.400 -0.300 0.000 2.957 218 D HA 0.190 4.830 4.640 0.000 0.000 0.352 218 D C -1.292 174.964 176.300 -0.073 0.000 1.352 218 D CA 0.078 54.010 54.000 -0.114 0.000 0.831 218 D CB 1.346 42.118 40.800 -0.047 0.000 1.147 218 D HN 0.084 nan 8.370 nan 0.000 0.467 219 T N 1.794 116.280 114.554 -0.113 0.000 3.050 219 T HA 0.326 4.676 4.350 0.000 0.000 0.310 219 T C -2.788 171.910 174.700 -0.002 0.000 0.978 219 T CA -1.232 60.849 62.100 -0.032 0.000 1.013 219 T CB 2.782 71.648 68.868 -0.003 0.000 1.000 219 T HN -0.082 nan 8.240 nan 0.000 0.447 220 P HA 0.227 nan 4.420 nan 0.000 0.276 220 P C -0.011 177.348 177.300 0.098 0.000 1.230 220 P CA -0.624 62.530 63.100 0.091 0.000 0.776 220 P CB 0.534 32.282 31.700 0.081 0.000 0.888 221 F N 4.202 124.152 119.950 0.001 0.000 2.460 221 F HA -0.022 4.505 4.527 0.000 0.000 0.413 221 F C 0.110 175.861 175.800 -0.082 0.000 0.967 221 F CA 1.234 59.213 58.000 -0.034 0.000 1.122 221 F CB -0.218 38.761 39.000 -0.036 0.000 0.927 221 F HN 0.323 nan 8.300 nan 0.000 0.527 222 T N 5.947 120.191 114.554 -0.517 0.000 2.900 222 T HA 0.655 5.005 4.350 0.000 0.000 0.295 222 T C -0.708 173.517 174.700 -0.792 0.000 1.044 222 T CA -1.134 60.671 62.100 -0.492 0.000 0.995 222 T CB 1.908 70.521 68.868 -0.425 0.000 1.072 222 T HN 0.344 nan 8.240 nan 0.000 0.473 223 I N 2.453 122.678 120.570 -0.574 0.000 2.336 223 I HA 0.379 4.549 4.170 0.000 0.000 0.292 223 I C -1.073 174.749 176.117 -0.492 0.000 0.991 223 I CA -1.135 59.885 61.300 -0.467 0.000 1.227 223 I CB 0.773 38.681 38.000 -0.153 0.000 1.366 223 I HN 0.699 nan 8.210 nan 0.000 0.466 224 Y N 3.779 124.028 120.300 -0.085 0.000 2.328 224 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 224 Y C 0.070 175.943 175.900 -0.044 0.000 0.960 224 Y CA -0.953 57.114 58.100 -0.056 0.000 1.134 224 Y CB 1.328 39.747 38.460 -0.070 0.000 1.166 224 Y HN 0.445 nan 8.280 nan 0.000 0.464 225 D N 1.256 121.737 120.400 0.135 0.000 2.671 225 D HA 0.510 5.150 4.640 0.000 0.000 0.232 225 D C 0.525 176.859 176.300 0.057 0.000 1.114 225 D CA 0.400 54.441 54.000 0.068 0.000 0.858 225 D CB 2.627 43.453 40.800 0.044 0.000 1.544 225 D HN 0.721 nan 8.370 nan 0.000 0.471 226 G N 2.538 111.352 108.800 0.023 0.000 2.574 226 G HA2 -0.385 3.575 3.960 0.000 0.000 0.286 226 G HA3 -0.385 3.575 3.960 0.000 0.000 0.286 226 G C 1.059 175.971 174.900 0.020 0.000 1.212 226 G CA 1.052 46.158 45.100 0.009 0.000 0.979 226 G HN 0.530 nan 8.290 nan 0.000 0.557 227 E N 0.081 120.290 120.200 0.015 0.000 2.172 227 E HA -0.152 4.198 4.350 0.000 0.000 0.213 227 E C 2.794 179.404 176.600 0.018 0.000 1.051 227 E CA 3.286 59.692 56.400 0.011 0.000 0.860 227 E CB -1.205 28.501 29.700 0.010 0.000 0.755 227 E HN 1.637 nan 8.360 nan 0.000 0.462 228 A N 0.642 123.483 122.820 0.036 0.000 2.131 228 A HA -0.104 4.216 4.320 0.000 0.000 0.220 228 A C 2.231 179.840 177.584 0.042 0.000 1.158 228 A CA 1.820 53.873 52.037 0.026 0.000 0.665 228 A CB -0.604 18.457 19.000 0.101 0.000 0.795 228 A HN 0.396 nan 8.150 nan 0.000 0.460 229 V N -4.921 115.044 119.914 0.086 0.000 3.528 229 V HA 0.564 4.684 4.120 0.000 0.000 0.294 229 V C 1.895 178.095 176.094 0.178 0.000 1.404 229 V CA 0.612 63.016 62.300 0.173 0.000 1.065 229 V CB -0.623 31.245 31.823 0.076 0.000 0.904 229 V HN 0.394 nan 8.190 nan 0.000 0.435 230 A N 2.577 125.438 122.820 0.069 0.000 1.908 230 A HA -0.194 4.126 4.320 0.000 0.000 0.218 230 A C 2.057 179.632 177.584 -0.016 0.000 1.181 230 A CA 2.158 54.205 52.037 0.018 0.000 0.627 230 A CB -0.538 18.455 19.000 -0.012 0.000 0.818 230 A HN 0.685 nan 8.150 nan 0.000 0.445 231 K N -0.946 119.402 120.400 -0.086 0.000 2.665 231 K HA -0.056 4.264 4.320 0.000 0.000 0.196 231 K C -0.109 176.212 176.600 -0.465 0.000 1.021 231 K CA 0.863 56.986 56.287 -0.272 0.000 1.066 231 K CB -0.596 31.676 32.500 -0.381 0.000 0.849 231 K HN 0.637 nan 8.250 nan 0.000 0.500 232 Y N -0.185 120.079 120.300 -0.059 0.000 2.476 232 Y HA 0.321 4.871 4.550 0.000 0.000 0.261 232 Y C 1.047 176.920 175.900 -0.045 0.000 1.077 232 Y CA -0.782 57.287 58.100 -0.052 0.000 1.240 232 Y CB 0.654 39.083 38.460 -0.053 0.000 1.317 232 Y HN -0.117 nan 8.280 nan 0.000 0.540 233 I N 0.000 120.616 120.570 0.077 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.319 61.300 0.031 0.000 1.566 233 I CB 0.000 38.005 38.000 0.009 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494