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 2gl0_1_B DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG HVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.535 174.600 -0.109 0.000 1.055 5 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 5 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 6 I N 2.875 123.351 120.570 -0.157 0.000 2.436 6 I HA 0.477 4.649 4.170 0.003 0.000 0.289 6 I C -0.490 175.397 176.117 -0.384 0.000 1.010 6 I CA -0.718 60.394 61.300 -0.313 0.000 1.098 6 I CB 2.282 40.030 38.000 -0.419 0.000 1.266 6 I HN 0.322 nan 8.210 nan 0.000 0.434 7 K N 5.403 125.573 120.400 -0.383 0.000 2.156 7 K HA 0.735 5.057 4.320 0.003 0.000 0.250 7 K C -1.315 174.985 176.600 -0.500 0.000 0.955 7 K CA -0.524 55.573 56.287 -0.317 0.000 0.855 7 K CB 1.518 33.946 32.500 -0.121 0.000 1.101 7 K HN 0.140 nan 8.250 nan 0.000 0.434 8 F N 0.272 120.208 119.950 -0.024 0.000 2.492 8 F HA 0.437 4.965 4.527 0.002 0.000 0.327 8 F C 0.072 175.854 175.800 -0.030 0.000 1.079 8 F CA -0.654 57.328 58.000 -0.031 0.000 0.967 8 F CB 2.126 41.108 39.000 -0.031 0.000 1.169 8 F HN 0.687 nan 8.300 nan 0.000 0.472 9 E N 2.459 122.742 120.200 0.139 0.000 2.331 9 E HA 0.528 4.880 4.350 0.003 0.000 0.275 9 E C -2.056 174.570 176.600 0.044 0.000 0.895 9 E CA -0.687 55.750 56.400 0.062 0.000 0.753 9 E CB 2.027 31.739 29.700 0.021 0.000 1.216 9 E HN 0.668 nan 8.360 nan 0.000 0.434 10 L N 4.407 125.643 121.223 0.020 0.000 2.282 10 L HA 0.440 4.782 4.340 0.003 0.000 0.288 10 L C -0.489 176.377 176.870 -0.007 0.000 1.033 10 L CA -0.985 53.854 54.840 -0.001 0.000 0.807 10 L CB 1.198 43.251 42.059 -0.009 0.000 1.209 10 L HN 0.513 nan 8.230 nan 0.000 0.423 11 I N 2.223 122.783 120.570 -0.017 0.000 2.330 11 I HA 0.217 4.388 4.170 0.003 0.000 0.289 11 I C -0.073 176.038 176.117 -0.010 0.000 1.001 11 I CA -0.439 60.854 61.300 -0.012 0.000 1.193 11 I CB 1.344 39.333 38.000 -0.017 0.000 1.345 11 I HN 0.534 nan 8.210 nan 0.000 0.461 12 D N 5.357 125.758 120.400 0.001 0.000 2.341 12 D HA 0.340 4.982 4.640 0.003 0.000 0.245 12 D C -0.752 175.565 176.300 0.029 0.000 1.106 12 D CA 0.074 54.080 54.000 0.009 0.000 0.905 12 D CB 1.358 42.165 40.800 0.012 0.000 1.202 12 D HN 0.213 nan 8.370 nan 0.000 0.426 13 V N 5.064 125.003 119.914 0.041 0.000 2.349 13 V HA 0.362 4.484 4.120 0.003 0.000 0.284 13 V C -2.132 174.033 176.094 0.117 0.000 1.014 13 V CA -1.472 60.876 62.300 0.080 0.000 0.826 13 V CB 1.338 33.188 31.823 0.045 0.000 1.009 13 V HN 0.605 nan 8.190 nan 0.000 0.431 14 P HA 0.446 nan 4.420 nan 0.000 0.276 14 P C -0.654 176.796 177.300 0.250 0.000 1.235 14 P CA -0.009 63.177 63.100 0.144 0.000 0.772 14 P CB 0.755 32.506 31.700 0.086 0.000 0.871 15 I N 4.540 125.225 120.570 0.192 0.000 2.583 15 I HA 0.245 4.417 4.170 0.003 0.000 0.276 15 I C -2.305 173.903 176.117 0.152 0.000 1.089 15 I CA -2.183 59.259 61.300 0.237 0.000 1.103 15 I CB 1.653 39.754 38.000 0.169 0.000 1.209 15 I HN 0.122 nan 8.210 nan 0.000 0.484 16 P HA 0.088 nan 4.420 nan 0.000 0.272 16 P C -0.404 176.946 177.300 0.084 0.000 1.223 16 P CA -0.404 62.741 63.100 0.075 0.000 0.784 16 P CB 0.510 32.230 31.700 0.034 0.000 0.923 17 Q N 1.267 121.107 119.800 0.066 0.000 2.315 17 Q HA 0.286 4.628 4.340 0.003 0.000 0.289 17 Q C 1.275 177.308 176.000 0.055 0.000 1.044 17 Q CA 1.691 57.535 55.803 0.068 0.000 0.920 17 Q CB -0.589 28.183 28.738 0.057 0.000 1.214 17 Q HN 0.790 nan 8.270 nan 0.000 0.392 18 G N 2.405 111.238 108.800 0.055 0.000 2.184 18 G HA2 -0.287 3.675 3.960 0.003 0.000 0.264 18 G HA3 -0.287 3.675 3.960 0.003 0.000 0.264 18 G C 0.149 175.045 174.900 -0.007 0.000 0.975 18 G CA 0.680 45.780 45.100 -0.000 0.000 0.642 18 G HN 1.139 nan 8.290 nan 0.000 0.536 19 T N -1.693 112.899 114.554 0.063 0.000 2.945 19 T HA 0.687 5.039 4.350 0.003 0.000 0.286 19 T C -0.312 174.464 174.700 0.126 0.000 1.025 19 T CA -0.696 61.470 62.100 0.110 0.000 1.039 19 T CB 2.380 71.385 68.868 0.229 0.000 1.068 19 T HN 0.181 nan 8.240 nan 0.000 0.497 20 N N 0.191 118.960 118.700 0.117 0.000 2.292 20 N HA 0.556 5.298 4.740 0.003 0.000 0.303 20 N C -1.530 173.985 175.510 0.007 0.000 1.140 20 N CA -0.526 52.584 53.050 0.101 0.000 0.788 20 N CB 2.571 41.141 38.487 0.137 0.000 1.361 20 N HN 0.522 nan 8.380 nan 0.000 0.489 21 V N 2.205 122.047 119.914 -0.119 0.000 2.547 21 V HA 0.582 4.704 4.120 0.003 0.000 0.299 21 V C -0.723 175.295 176.094 -0.127 0.000 1.040 21 V CA -0.507 61.587 62.300 -0.344 0.000 0.913 21 V CB 1.314 32.788 31.823 -0.581 0.000 0.992 21 V HN 0.471 nan 8.190 nan 0.000 0.449 22 I N 7.077 127.596 120.570 -0.084 0.000 2.447 22 I HA 0.510 4.681 4.170 0.003 0.000 0.287 22 I C -0.683 175.449 176.117 0.025 0.000 1.023 22 I CA -0.191 61.123 61.300 0.024 0.000 1.083 22 I CB 1.771 39.840 38.000 0.115 0.000 1.245 22 I HN 0.396 nan 8.210 nan 0.000 0.434 23 I N 5.059 125.607 120.570 -0.036 0.000 2.433 23 I HA 0.801 4.973 4.170 0.003 0.000 0.292 23 I C 0.386 176.320 176.117 -0.305 0.000 1.001 23 I CA -0.312 60.916 61.300 -0.120 0.000 1.119 23 I CB 2.004 39.998 38.000 -0.011 0.000 1.289 23 I HN 0.690 nan 8.210 nan 0.000 0.438 24 G N 3.966 112.159 108.800 -1.011 0.000 2.788 24 G HA2 0.492 4.454 3.960 0.003 0.000 0.293 24 G HA3 0.492 4.454 3.960 0.003 0.000 0.293 24 G C -2.029 172.425 174.900 -0.744 0.000 1.392 24 G CA -0.461 43.939 45.100 -1.167 0.000 0.810 24 G HN 0.490 nan 8.290 nan 0.000 0.508 25 Q N -0.773 118.796 119.800 -0.384 0.000 2.309 25 Q HA 0.708 5.050 4.340 0.003 0.000 0.264 25 Q C -0.168 176.064 176.000 0.387 0.000 1.008 25 Q CA -0.492 55.376 55.803 0.109 0.000 0.853 25 Q CB 1.874 30.698 28.738 0.143 0.000 1.314 25 Q HN 0.891 nan 8.270 nan 0.000 0.448 26 A N 2.326 125.470 122.820 0.539 0.000 4.015 26 A HA 0.776 5.098 4.320 0.003 0.000 0.233 26 A C -1.514 176.258 177.584 0.312 0.000 0.909 26 A CA -0.169 52.141 52.037 0.455 0.000 0.683 26 A CB 1.334 20.581 19.000 0.412 0.000 1.540 26 A HN 0.954 nan 8.150 nan 0.000 0.809 27 H N -2.062 116.979 119.070 -0.048 0.000 2.961 27 H HA 0.454 4.999 4.556 -0.017 0.000 0.278 27 H C -0.933 174.341 175.328 -0.089 0.000 1.338 27 H CA -0.124 55.610 56.048 -0.523 0.000 1.373 27 H CB -0.158 29.401 29.762 -0.337 0.000 1.915 27 H HN 2.179 nan 8.280 nan 0.000 0.500 28 F N 1.940 121.711 119.950 -0.298 0.000 2.135 28 F HA -0.221 4.301 4.527 -0.009 0.000 0.500 28 F C 0.300 175.999 175.800 -0.168 0.000 1.270 28 F CA 0.208 58.078 58.000 -0.217 0.000 1.604 28 F CB -0.669 38.035 39.000 -0.493 0.000 2.638 28 F HN 0.695 nan 8.300 nan 0.000 0.715 29 I N 4.287 124.505 120.570 -0.586 0.000 2.454 29 I HA -0.185 3.987 4.170 0.003 0.000 0.254 29 I C 2.346 177.982 176.117 -0.801 0.000 1.156 29 I CA 2.181 63.179 61.300 -0.503 0.000 1.433 29 I CB -0.674 37.172 38.000 -0.256 0.000 1.082 29 I HN 0.620 nan 8.210 nan 0.000 0.432 30 K N -0.450 119.179 120.400 -1.285 0.000 2.360 30 K HA -0.158 4.164 4.320 0.003 0.000 0.201 30 K C 1.828 178.098 176.600 -0.549 0.000 1.046 30 K CA 1.390 57.240 56.287 -0.728 0.000 0.945 30 K CB -0.106 32.089 32.500 -0.508 0.000 0.750 30 K HN 0.382 nan 8.250 nan 0.000 0.464 31 T N 0.137 114.256 114.554 -0.726 0.000 2.649 31 T HA -0.211 4.141 4.350 0.003 0.000 0.268 31 T C 1.646 176.004 174.700 -0.570 0.000 1.036 31 T CA 1.702 63.359 62.100 -0.739 0.000 1.157 31 T CB -0.342 67.780 68.868 -1.243 0.000 0.861 31 T HN 0.153 nan 8.240 nan 0.000 0.445 32 V N 1.077 120.679 119.914 -0.521 0.000 2.515 32 V HA -0.110 4.012 4.120 0.003 0.000 0.250 32 V C 2.243 178.275 176.094 -0.103 0.000 1.058 32 V CA 1.736 63.903 62.300 -0.222 0.000 1.064 32 V CB -0.393 31.398 31.823 -0.053 0.000 0.675 32 V HN 0.535 nan 8.190 nan 0.000 0.461 33 E N -0.623 119.491 120.200 -0.144 0.000 2.086 33 E HA -0.147 4.204 4.350 0.003 0.000 0.190 33 E C 1.888 178.475 176.600 -0.021 0.000 0.975 33 E CA 1.192 57.553 56.400 -0.063 0.000 0.813 33 E CB -0.195 29.434 29.700 -0.118 0.000 0.768 33 E HN 0.591 nan 8.360 nan 0.000 0.457 34 D N 1.338 121.667 120.400 -0.117 0.000 2.116 34 D HA -0.159 4.483 4.640 0.003 0.000 0.193 34 D C 2.104 178.322 176.300 -0.137 0.000 0.998 34 D CA 0.962 54.889 54.000 -0.120 0.000 0.836 34 D CB -0.240 40.465 40.800 -0.159 0.000 0.951 34 D HN 0.132 nan 8.370 nan 0.000 0.449 35 L N -0.544 120.565 121.223 -0.191 0.000 2.056 35 L HA -0.165 4.177 4.340 0.003 0.000 0.207 35 L C 2.385 179.152 176.870 -0.172 0.000 1.078 35 L CA 0.774 55.479 54.840 -0.225 0.000 0.749 35 L CB -0.553 41.319 42.059 -0.311 0.000 0.901 35 L HN 0.052 nan 8.230 nan 0.000 0.433 36 Y N 1.457 121.675 120.300 -0.136 0.000 2.030 36 Y HA -0.389 4.161 4.550 -0.001 0.000 0.272 36 Y C 2.553 178.372 175.900 -0.136 0.000 1.185 36 Y CA 2.239 60.300 58.100 -0.064 0.000 1.120 36 Y CB -0.156 38.334 38.460 0.050 0.000 0.955 36 Y HN 0.197 nan 8.280 nan 0.000 0.495 37 E N -0.125 120.111 120.200 0.060 0.000 2.077 37 E HA -0.220 4.132 4.350 0.003 0.000 0.193 37 E C 2.420 178.929 176.600 -0.152 0.000 0.989 37 E CA 0.841 57.237 56.400 -0.007 0.000 0.800 37 E CB -0.435 29.299 29.700 0.057 0.000 0.746 37 E HN 0.608 nan 8.360 nan 0.000 0.452 38 A N 1.417 124.134 122.820 -0.172 0.000 1.927 38 A HA -0.221 4.101 4.320 0.003 0.000 0.220 38 A C 2.213 179.636 177.584 -0.270 0.000 1.185 38 A CA 1.428 53.350 52.037 -0.192 0.000 0.639 38 A CB -0.710 18.183 19.000 -0.179 0.000 0.820 38 A HN 0.130 nan 8.150 nan 0.000 0.451 39 L N -1.480 119.473 121.223 -0.450 0.000 2.023 39 L HA -0.071 4.271 4.340 0.003 0.000 0.205 39 L C 2.486 179.069 176.870 -0.479 0.000 1.073 39 L CA 1.052 55.538 54.840 -0.589 0.000 0.745 39 L CB -0.659 40.726 42.059 -1.123 0.000 0.900 39 L HN 0.271 nan 8.230 nan 0.000 0.435 40 V N 0.194 119.797 119.914 -0.519 0.000 2.626 40 V HA -0.214 3.908 4.120 0.003 0.000 0.252 40 V C 2.408 178.429 176.094 -0.122 0.000 1.067 40 V CA 2.302 64.466 62.300 -0.227 0.000 1.081 40 V CB -0.396 31.302 31.823 -0.209 0.000 0.686 40 V HN 0.728 nan 8.190 nan 0.000 0.468 41 T N -4.174 110.300 114.554 -0.133 0.000 3.169 41 T HA 0.083 4.435 4.350 0.003 0.000 0.250 41 T C 1.609 176.269 174.700 -0.068 0.000 1.111 41 T CA 0.951 63.008 62.100 -0.072 0.000 1.010 41 T CB 0.376 69.209 68.868 -0.058 0.000 0.984 41 T HN 0.360 nan 8.240 nan 0.000 0.537 42 S N 0.085 115.731 115.700 -0.089 0.000 2.502 42 S HA 0.388 4.860 4.470 0.003 0.000 0.228 42 S C 0.314 174.890 174.600 -0.041 0.000 1.061 42 S CA -0.190 57.968 58.200 -0.069 0.000 0.935 42 S CB 0.462 63.606 63.200 -0.094 0.000 0.809 42 S HN 0.392 nan 8.310 nan 0.000 0.510 43 V N 3.425 123.315 119.914 -0.041 0.000 2.668 43 V HA 0.403 4.524 4.120 0.003 0.000 0.304 43 V C -2.897 173.194 176.094 -0.004 0.000 1.071 43 V CA -2.065 60.226 62.300 -0.014 0.000 0.894 43 V CB 1.833 33.649 31.823 -0.011 0.000 1.008 43 V HN 0.070 nan 8.190 nan 0.000 0.425 44 P HA 0.328 nan 4.420 nan 0.000 0.276 44 P C 0.915 178.223 177.300 0.014 0.000 1.243 44 P CA 0.836 63.943 63.100 0.011 0.000 0.768 44 P CB 0.908 32.614 31.700 0.011 0.000 0.856 45 G N 1.940 110.753 108.800 0.022 0.000 2.155 45 G HA2 -0.254 3.708 3.960 0.003 0.000 0.257 45 G HA3 -0.254 3.708 3.960 0.003 0.000 0.257 45 G C 0.206 175.121 174.900 0.026 0.000 0.983 45 G CA 0.009 45.121 45.100 0.020 0.000 0.676 45 G HN 0.677 nan 8.290 nan 0.000 0.528 46 V N 0.680 120.621 119.914 0.044 0.000 2.644 46 V HA 0.397 4.519 4.120 0.003 0.000 0.305 46 V C 0.366 176.546 176.094 0.143 0.000 1.053 46 V CA 0.161 62.508 62.300 0.077 0.000 1.186 46 V CB 0.674 32.547 31.823 0.083 0.000 0.895 46 V HN 0.264 nan 8.190 nan 0.000 0.490 47 K N 7.540 128.002 120.400 0.103 0.000 2.164 47 K HA 0.640 4.962 4.320 0.003 0.000 0.258 47 K C -0.625 176.073 176.600 0.164 0.000 0.951 47 K CA -0.132 56.188 56.287 0.055 0.000 0.844 47 K CB 1.750 34.241 32.500 -0.016 0.000 1.099 47 K HN 0.721 nan 8.250 nan 0.000 0.435 48 F N -2.407 117.549 119.950 0.009 0.000 2.817 48 F HA 0.735 5.268 4.527 0.009 0.000 0.317 48 F C -0.713 175.131 175.800 0.074 0.000 1.168 48 F CA -1.240 56.785 58.000 0.042 0.000 0.911 48 F CB 1.472 40.479 39.000 0.012 0.000 1.337 48 F HN 0.459 nan 8.300 nan 0.000 0.464 49 G N 1.368 110.364 108.800 0.327 0.000 2.746 49 G HA2 0.612 4.574 3.960 0.003 0.000 0.297 49 G HA3 0.612 4.574 3.960 0.003 0.000 0.297 49 G C -2.557 172.589 174.900 0.411 0.000 1.426 49 G CA -0.812 44.444 45.100 0.260 0.000 0.989 49 G HN 0.977 nan 8.290 nan 0.000 0.520 50 I N 1.038 121.851 120.570 0.405 0.000 2.582 50 I HA 0.866 5.038 4.170 0.003 0.000 0.292 50 I C -0.845 175.479 176.117 0.346 0.000 1.066 50 I CA -1.035 60.486 61.300 0.369 0.000 1.053 50 I CB 1.606 39.790 38.000 0.306 0.000 1.241 50 I HN 0.853 nan 8.210 nan 0.000 0.421 51 A N 6.582 129.613 122.820 0.351 0.000 2.498 51 A HA 0.866 5.188 4.320 0.003 0.000 0.298 51 A C -2.056 175.787 177.584 0.432 0.000 1.075 51 A CA -0.495 51.753 52.037 0.352 0.000 0.714 51 A CB 1.670 20.826 19.000 0.259 0.000 1.299 51 A HN 0.673 nan 8.150 nan 0.000 0.407 52 F N 1.160 121.244 119.950 0.223 0.000 2.573 52 F HA 0.499 5.032 4.527 0.011 0.000 0.316 52 F C -0.897 175.017 175.800 0.190 0.000 1.148 52 F CA -0.954 57.184 58.000 0.231 0.000 0.940 52 F CB 1.476 40.579 39.000 0.171 0.000 1.214 52 F HN 0.546 nan 8.300 nan 0.000 0.448 53 C N 5.511 124.479 119.300 -0.553 0.000 2.210 53 C HA 0.216 4.678 4.460 0.003 0.000 0.377 53 C C 0.547 175.080 174.990 -0.761 0.000 1.037 53 C CA -0.586 58.139 59.018 -0.488 0.000 1.405 53 C CB -1.612 25.990 27.740 -0.230 0.000 1.802 53 C HN 0.817 nan 8.230 nan 0.000 0.495 54 E N 1.659 121.538 120.200 -0.535 0.000 2.652 54 E HA 0.099 4.451 4.350 0.003 0.000 0.255 54 E C 0.840 177.354 176.600 -0.145 0.000 0.952 54 E CA 0.201 56.504 56.400 -0.161 0.000 0.947 54 E CB 0.470 30.203 29.700 0.056 0.000 0.912 54 E HN 0.814 nan 8.360 nan 0.000 0.489 55 A N 3.759 126.480 122.820 -0.164 0.000 2.431 55 A HA 0.153 4.475 4.320 0.003 0.000 0.239 55 A C 0.159 177.670 177.584 -0.122 0.000 1.230 55 A CA 0.414 52.305 52.037 -0.243 0.000 0.928 55 A CB 0.353 19.021 19.000 -0.553 0.000 1.006 55 A HN 0.562 nan 8.150 nan 0.000 0.520 56 S N -2.908 112.773 115.700 -0.031 0.000 2.697 56 S HA 0.774 5.246 4.470 0.003 0.000 0.289 56 S C 0.638 175.262 174.600 0.040 0.000 1.149 56 S CA 0.092 58.301 58.200 0.015 0.000 0.850 56 S CB 0.991 64.224 63.200 0.055 0.000 1.151 56 S HN 1.986 nan 8.310 nan 0.000 0.491 57 G N 1.641 110.466 108.800 0.041 0.000 2.550 57 G HA2 -0.297 3.665 3.960 0.003 0.000 0.277 57 G HA3 -0.297 3.665 3.960 0.003 0.000 0.277 57 G C 0.303 175.222 174.900 0.031 0.000 1.190 57 G CA 0.553 45.680 45.100 0.044 0.000 0.971 57 G HN 0.895 nan 8.290 nan 0.000 0.559 58 K N 0.886 121.307 120.400 0.035 0.000 2.442 58 K HA 0.189 4.511 4.320 0.003 0.000 0.198 58 K C 1.353 177.966 176.600 0.021 0.000 1.042 58 K CA 0.898 57.201 56.287 0.027 0.000 0.958 58 K CB -0.153 32.365 32.500 0.030 0.000 0.766 58 K HN 0.538 nan 8.250 nan 0.000 0.474 59 R N 0.148 120.660 120.500 0.019 0.000 3.422 59 R HA -0.180 4.162 4.340 0.003 0.000 0.267 59 R C -1.042 175.259 176.300 0.002 0.000 1.074 59 R CA 0.250 56.348 56.100 -0.003 0.000 0.718 59 R CB -2.276 28.014 30.300 -0.017 0.000 1.157 59 R HN 0.143 nan 8.270 nan 0.000 0.440 60 L N 0.065 121.303 121.223 0.025 0.000 2.325 60 L HA 0.408 4.750 4.340 0.003 0.000 0.279 60 L C 0.814 177.720 176.870 0.060 0.000 1.054 60 L CA -1.131 53.736 54.840 0.045 0.000 0.804 60 L CB 1.537 43.632 42.059 0.060 0.000 1.200 60 L HN -0.182 nan 8.230 nan 0.000 0.436 61 V N 3.967 123.926 119.914 0.075 0.000 2.479 61 V HA 0.137 4.259 4.120 0.003 0.000 0.281 61 V C 0.463 176.695 176.094 0.229 0.000 1.031 61 V CA -0.328 62.040 62.300 0.113 0.000 1.038 61 V CB 0.215 32.092 31.823 0.091 0.000 0.981 61 V HN 0.615 nan 8.190 nan 0.000 0.478 62 R N 4.172 124.832 120.500 0.266 0.000 2.486 62 R HA 0.643 4.985 4.340 0.003 0.000 0.286 62 R C -0.446 176.046 176.300 0.319 0.000 0.999 62 R CA -0.553 55.702 56.100 0.257 0.000 0.993 62 R CB 1.612 32.071 30.300 0.266 0.000 1.084 62 R HN 1.079 nan 8.270 nan 0.000 0.487 63 H N -1.892 117.250 119.070 0.119 0.000 3.064 63 H HA 0.586 5.143 4.556 0.003 0.000 0.352 63 H C -1.068 174.328 175.328 0.112 0.000 1.260 63 H CA -0.961 55.167 56.048 0.133 0.000 1.160 63 H CB 1.818 31.652 29.762 0.121 0.000 1.879 63 H HN 0.261 nan 8.280 nan 0.000 0.544 64 E N 0.514 120.867 120.200 0.255 0.000 2.390 64 E HA 0.778 5.130 4.350 0.003 0.000 0.277 64 E C -1.264 175.524 176.600 0.313 0.000 0.939 64 E CA -0.788 55.756 56.400 0.240 0.000 0.769 64 E CB 2.864 32.745 29.700 0.303 0.000 1.251 64 E HN 0.952 nan 8.360 nan 0.000 0.450 65 A N 1.592 124.511 122.820 0.166 0.000 2.583 65 A HA 0.414 4.736 4.320 0.003 0.000 0.292 65 A C -0.852 176.550 177.584 -0.303 0.000 1.045 65 A CA -0.692 51.235 52.037 -0.185 0.000 0.672 65 A CB 0.846 19.805 19.000 -0.068 0.000 1.283 65 A HN 0.611 nan 8.150 nan 0.000 0.419 66 N N 0.784 119.100 118.700 -0.640 0.000 2.234 66 N HA 0.200 4.942 4.740 0.003 0.000 0.227 66 N C -0.807 174.567 175.510 -0.227 0.000 1.151 66 N CA 0.212 53.051 53.050 -0.352 0.000 0.865 66 N CB 1.025 39.302 38.487 -0.350 0.000 1.066 66 N HN 0.572 nan 8.380 nan 0.000 0.515 67 D N 0.154 120.432 120.400 -0.204 0.000 2.861 67 D HA 0.093 4.735 4.640 0.003 0.000 0.216 67 D C -0.096 176.152 176.300 -0.087 0.000 1.323 67 D CA -0.133 53.794 54.000 -0.121 0.000 0.917 67 D CB 1.821 42.554 40.800 -0.111 0.000 1.582 67 D HN -0.179 nan 8.370 nan 0.000 0.576 68 E N 2.061 122.223 120.200 -0.062 0.000 2.152 68 E HA -0.127 4.225 4.350 0.003 0.000 0.192 68 E C 1.393 177.956 176.600 -0.062 0.000 0.983 68 E CA 0.682 57.053 56.400 -0.049 0.000 0.818 68 E CB 0.257 29.934 29.700 -0.037 0.000 0.758 68 E HN 0.731 nan 8.360 nan 0.000 0.467 69 E N 1.128 121.288 120.200 -0.068 0.000 2.051 69 E HA -0.161 4.191 4.350 0.003 0.000 0.192 69 E C 2.163 178.688 176.600 -0.125 0.000 0.991 69 E CA 0.966 57.314 56.400 -0.087 0.000 0.799 69 E CB -0.142 29.514 29.700 -0.073 0.000 0.748 69 E HN 0.161 nan 8.360 nan 0.000 0.449 70 L N 0.484 121.648 121.223 -0.099 0.000 2.141 70 L HA -0.118 4.224 4.340 0.003 0.000 0.209 70 L C 2.991 179.829 176.870 -0.055 0.000 1.094 70 L CA 1.404 56.192 54.840 -0.087 0.000 0.763 70 L CB -0.576 41.493 42.059 0.016 0.000 0.908 70 L HN 0.210 nan 8.230 nan 0.000 0.437 71 R N 0.406 120.882 120.500 -0.039 0.000 2.090 71 R HA -0.116 4.226 4.340 0.003 0.000 0.228 71 R C 1.969 178.236 176.300 -0.055 0.000 1.110 71 R CA 1.351 57.451 56.100 0.000 0.000 0.973 71 R CB -0.070 30.241 30.300 0.017 0.000 0.869 71 R HN 0.359 nan 8.270 nan 0.000 0.440 72 N N 0.932 119.575 118.700 -0.095 0.000 2.171 72 N HA -0.124 4.618 4.740 0.003 0.000 0.184 72 N C 1.710 177.142 175.510 -0.130 0.000 1.021 72 N CA 0.744 53.726 53.050 -0.112 0.000 0.854 72 N CB -0.304 38.123 38.487 -0.100 0.000 0.994 72 N HN 0.125 nan 8.380 nan 0.000 0.426 73 L N 1.459 122.546 121.223 -0.227 0.000 2.081 73 L HA -0.131 4.211 4.340 0.003 0.000 0.212 73 L C 2.205 178.968 176.870 -0.179 0.000 1.080 73 L CA 1.327 55.924 54.840 -0.405 0.000 0.754 73 L CB -1.402 40.080 42.059 -0.962 0.000 0.893 73 L HN 0.119 nan 8.230 nan 0.000 0.433 74 A N -0.916 121.907 122.820 0.005 0.000 1.872 74 A HA -0.113 4.209 4.320 0.003 0.000 0.214 74 A C 2.312 179.992 177.584 0.160 0.000 1.187 74 A CA 1.334 53.536 52.037 0.274 0.000 0.614 74 A CB -0.510 18.684 19.000 0.324 0.000 0.826 74 A HN 0.350 nan 8.150 nan 0.000 0.442 75 I N 0.211 120.807 120.570 0.043 0.000 2.127 75 I HA -0.272 3.900 4.170 0.003 0.000 0.241 75 I C 1.955 178.079 176.117 0.012 0.000 1.075 75 I CA 1.678 62.972 61.300 -0.010 0.000 1.334 75 I CB -0.501 37.406 38.000 -0.155 0.000 1.040 75 I HN 0.227 nan 8.210 nan 0.000 0.405 76 D N 0.582 120.982 120.400 -0.001 0.000 2.133 76 D HA -0.203 4.439 4.640 0.003 0.000 0.195 76 D C 1.996 178.325 176.300 0.048 0.000 0.997 76 D CA 1.174 55.180 54.000 0.009 0.000 0.840 76 D CB -0.385 40.407 40.800 -0.013 0.000 0.947 76 D HN 0.109 nan 8.370 nan 0.000 0.452 77 L N 0.416 121.702 121.223 0.105 0.000 2.012 77 L HA -0.175 4.167 4.340 0.003 0.000 0.210 77 L C 2.352 179.267 176.870 0.075 0.000 1.073 77 L CA 1.404 56.315 54.840 0.118 0.000 0.748 77 L CB -0.734 41.444 42.059 0.198 0.000 0.891 77 L HN 0.144 nan 8.230 nan 0.000 0.431 78 C N -0.519 118.832 119.300 0.085 0.000 2.398 78 C HA -0.229 4.232 4.460 0.003 0.000 0.276 78 C C 2.756 177.760 174.990 0.024 0.000 1.222 78 C CA 1.205 60.259 59.018 0.059 0.000 1.746 78 C CB -0.809 26.980 27.740 0.080 0.000 2.039 78 C HN 0.492 nan 8.230 nan 0.000 0.470 79 K N 0.307 120.718 120.400 0.019 0.000 2.097 79 K HA -0.133 4.189 4.320 0.003 0.000 0.206 79 K C 2.120 178.720 176.600 -0.000 0.000 1.049 79 K CA 1.225 57.514 56.287 0.004 0.000 0.933 79 K CB -0.074 32.426 32.500 0.000 0.000 0.717 79 K HN 0.546 nan 8.250 nan 0.000 0.442 80 K N 0.825 121.229 120.400 0.006 0.000 1.965 80 K HA -0.074 4.248 4.320 0.003 0.000 0.214 80 K C 2.123 178.718 176.600 -0.009 0.000 1.042 80 K CA 1.366 57.654 56.287 0.002 0.000 0.950 80 K CB -0.412 32.095 32.500 0.011 0.000 0.733 80 K HN 0.031 nan 8.250 nan 0.000 0.441 81 I N 1.302 121.866 120.570 -0.010 0.000 2.141 81 I HA -0.356 3.816 4.170 0.003 0.000 0.243 81 I C 1.133 177.230 176.117 -0.033 0.000 1.035 81 I CA 1.446 62.727 61.300 -0.030 0.000 1.302 81 I CB -0.826 37.151 38.000 -0.038 0.000 1.006 81 I HN 0.419 nan 8.210 nan 0.000 0.413 82 A N 0.659 123.463 122.820 -0.026 0.000 2.687 82 A HA -0.030 4.292 4.320 0.003 0.000 0.299 82 A C 0.346 177.904 177.584 -0.043 0.000 1.497 82 A CA 0.731 52.748 52.037 -0.032 0.000 0.751 82 A CB -1.918 17.065 19.000 -0.028 0.000 1.048 82 A HN 0.843 nan 8.150 nan 0.000 0.464 83 A N 0.032 122.824 122.820 -0.046 0.000 2.330 83 A HA 0.759 5.081 4.320 0.003 0.000 0.313 83 A C 0.649 178.200 177.584 -0.055 0.000 1.124 83 A CA 0.255 52.264 52.037 -0.047 0.000 0.774 83 A CB 0.805 19.780 19.000 -0.042 0.000 1.198 83 A HN 2.098 nan 8.150 nan 0.000 0.465 84 G N 0.415 109.167 108.800 -0.080 0.000 2.365 84 G HA2 0.423 4.385 3.960 0.003 0.000 0.249 84 G HA3 0.423 4.385 3.960 0.003 0.000 0.249 84 G C 0.325 175.190 174.900 -0.058 0.000 1.288 84 G CA 0.639 45.645 45.100 -0.156 0.000 0.887 84 G HN 1.234 nan 8.290 nan 0.000 0.524 85 H N -1.407 117.602 119.070 -0.100 0.000 3.257 85 H HA -0.204 4.360 4.556 0.013 0.000 0.222 85 H C 0.449 175.884 175.328 0.177 0.000 1.143 85 H CA 0.137 56.203 56.048 0.031 0.000 1.152 85 H CB -1.419 28.480 29.762 0.229 0.000 1.188 85 H HN 0.410 nan 8.280 nan 0.000 0.315 86 V N 1.860 121.880 119.914 0.176 0.000 2.649 86 V HA 0.266 4.388 4.120 0.003 0.000 0.292 86 V C 0.361 176.632 176.094 0.295 0.000 1.055 86 V CA 0.375 62.789 62.300 0.190 0.000 1.023 86 V CB 0.476 32.349 31.823 0.083 0.000 0.992 86 V HN 0.301 nan 8.190 nan 0.000 0.480 87 F N 3.285 123.410 119.950 0.292 0.000 2.546 87 F HA 0.901 5.430 4.527 0.004 0.000 0.320 87 F C -0.723 175.199 175.800 0.204 0.000 1.076 87 F CA -1.243 56.929 58.000 0.287 0.000 0.928 87 F CB 1.438 40.637 39.000 0.332 0.000 1.189 87 F HN 0.156 nan 8.300 nan 0.000 0.465 88 V N 3.747 123.898 119.914 0.395 0.000 2.604 88 V HA 0.563 4.685 4.120 0.003 0.000 0.305 88 V C -0.280 176.024 176.094 0.351 0.000 1.043 88 V CA -0.813 61.650 62.300 0.272 0.000 0.888 88 V CB 1.844 33.796 31.823 0.214 0.000 0.995 88 V HN 0.764 nan 8.190 nan 0.000 0.429 89 I N 3.969 124.695 120.570 0.260 0.000 2.533 89 I HA 0.496 4.668 4.170 0.003 0.000 0.290 89 I C -1.447 174.757 176.117 0.145 0.000 1.056 89 I CA -0.578 60.875 61.300 0.254 0.000 1.057 89 I CB 2.064 40.187 38.000 0.205 0.000 1.240 89 I HN 0.478 nan 8.210 nan 0.000 0.423 90 Y N 6.179 126.581 120.300 0.170 0.000 2.409 90 Y HA 0.697 5.249 4.550 0.004 0.000 0.339 90 Y C 0.085 176.075 175.900 0.149 0.000 1.033 90 Y CA -0.844 57.334 58.100 0.131 0.000 1.094 90 Y CB 1.978 40.498 38.460 0.100 0.000 1.210 90 Y HN 0.319 nan 8.280 nan 0.000 0.456 91 I N 0.279 121.001 120.570 0.254 0.000 2.686 91 I HA 0.730 4.902 4.170 0.003 0.000 0.295 91 I C -1.125 175.050 176.117 0.096 0.000 1.114 91 I CA -1.139 60.270 61.300 0.180 0.000 1.038 91 I CB 2.573 40.634 38.000 0.103 0.000 1.238 91 I HN 0.491 nan 8.210 nan 0.000 0.420 92 R N 3.432 123.967 120.500 0.058 0.000 2.803 92 R HA 0.502 4.843 4.340 0.003 0.000 0.276 92 R C -0.427 175.833 176.300 -0.066 0.000 0.978 92 R CA -0.865 55.217 56.100 -0.030 0.000 0.939 92 R CB 1.358 31.646 30.300 -0.020 0.000 1.179 92 R HN 0.857 nan 8.270 nan 0.000 0.472 93 N N -0.718 117.884 118.700 -0.163 0.000 2.862 93 N HA -0.176 4.566 4.740 0.003 0.000 0.248 93 N C -1.526 173.872 175.510 -0.188 0.000 1.116 93 N CA 1.225 54.175 53.050 -0.168 0.000 0.727 93 N CB -0.827 37.615 38.487 -0.075 0.000 1.083 93 N HN 0.742 nan 8.380 nan 0.000 0.555 94 A N -0.924 121.712 122.820 -0.306 0.000 2.586 94 A HA 0.552 4.874 4.320 0.003 0.000 0.296 94 A C -1.612 175.816 177.584 -0.260 0.000 1.040 94 A CA -0.817 51.097 52.037 -0.205 0.000 0.701 94 A CB 0.682 19.649 19.000 -0.056 0.000 1.277 94 A HN 0.174 nan 8.150 nan 0.000 0.413 95 W N 1.766 123.096 121.300 0.050 0.000 2.516 95 W HA 0.535 5.196 4.660 0.000 0.000 0.343 95 W C -1.794 174.738 176.519 0.021 0.000 1.094 95 W CA -1.933 55.442 57.345 0.050 0.000 1.250 95 W CB 1.224 30.723 29.460 0.065 0.000 1.308 95 W HN 0.540 nan 8.180 nan 0.000 0.588 96 P HA -0.287 nan 4.420 nan 0.000 0.217 96 P C 1.405 178.769 177.300 0.107 0.000 1.151 96 P CA 2.035 65.227 63.100 0.152 0.000 0.849 96 P CB -0.127 31.652 31.700 0.130 0.000 0.787 97 I N -3.465 117.172 120.570 0.112 0.000 2.454 97 I HA -0.193 3.979 4.170 0.003 0.000 0.254 97 I C 1.355 177.486 176.117 0.023 0.000 1.156 97 I CA 1.722 63.036 61.300 0.024 0.000 1.433 97 I CB -0.973 36.983 38.000 -0.073 0.000 1.082 97 I HN -0.138 nan 8.210 nan 0.000 0.432 98 N N 1.274 120.021 118.700 0.078 0.000 2.512 98 N HA -0.060 4.682 4.740 0.003 0.000 0.183 98 N C 1.590 177.104 175.510 0.008 0.000 1.073 98 N CA 1.799 54.877 53.050 0.047 0.000 0.911 98 N CB 0.394 38.928 38.487 0.078 0.000 0.964 98 N HN 0.674 nan 8.380 nan 0.000 0.447 99 V N -4.262 115.655 119.914 0.005 0.000 3.332 99 V HA 0.214 4.336 4.120 0.003 0.000 0.263 99 V C 1.862 177.941 176.094 -0.024 0.000 1.562 99 V CA -0.096 62.188 62.300 -0.028 0.000 1.040 99 V CB -0.287 31.505 31.823 -0.052 0.000 0.857 99 V HN -0.089 nan 8.190 nan 0.000 0.428 100 L N 1.421 122.643 121.223 -0.002 0.000 2.043 100 L HA -0.165 4.177 4.340 0.003 0.000 0.212 100 L C 2.613 179.477 176.870 -0.009 0.000 1.075 100 L CA 2.429 57.271 54.840 0.004 0.000 0.752 100 L CB -0.764 41.304 42.059 0.014 0.000 0.891 100 L HN 0.405 nan 8.230 nan 0.000 0.432 101 N N -0.064 118.625 118.700 -0.018 0.000 2.166 101 N HA -0.150 4.592 4.740 0.003 0.000 0.186 101 N C 1.821 177.314 175.510 -0.029 0.000 1.019 101 N CA 1.510 54.547 53.050 -0.022 0.000 0.856 101 N CB -0.322 38.151 38.487 -0.023 0.000 0.993 101 N HN 0.351 nan 8.380 nan 0.000 0.426 102 A N 0.742 123.538 122.820 -0.040 0.000 1.930 102 A HA -0.004 4.318 4.320 0.003 0.000 0.217 102 A C 2.282 179.827 177.584 -0.065 0.000 1.175 102 A CA 0.712 52.716 52.037 -0.055 0.000 0.627 102 A CB -0.538 18.419 19.000 -0.071 0.000 0.815 102 A HN 0.210 nan 8.150 nan 0.000 0.443 103 I N -0.427 120.105 120.570 -0.062 0.000 2.226 103 I HA -0.281 3.891 4.170 0.003 0.000 0.245 103 I C 2.427 178.522 176.117 -0.035 0.000 1.100 103 I CA 1.575 62.834 61.300 -0.069 0.000 1.374 103 I CB -0.288 37.695 38.000 -0.027 0.000 1.057 103 I HN 0.279 nan 8.210 nan 0.000 0.413 104 K N 0.739 121.133 120.400 -0.009 0.000 2.103 104 K HA -0.184 4.138 4.320 0.003 0.000 0.207 104 K C 1.619 178.214 176.600 -0.010 0.000 1.048 104 K CA 1.789 58.076 56.287 0.001 0.000 0.930 104 K CB -0.290 32.208 32.500 -0.003 0.000 0.716 104 K HN 0.290 nan 8.250 nan 0.000 0.444 105 N N 0.193 118.880 118.700 -0.022 0.000 2.494 105 N HA -0.029 4.712 4.740 0.003 0.000 0.182 105 N C -0.449 175.042 175.510 -0.032 0.000 1.076 105 N CA 0.163 53.198 53.050 -0.024 0.000 0.908 105 N CB 0.245 38.715 38.487 -0.027 0.000 0.967 105 N HN -0.132 nan 8.380 nan 0.000 0.449 106 V N 2.609 122.492 119.914 -0.051 0.000 2.458 106 V HA 0.001 4.123 4.120 0.003 0.000 0.287 106 V C -1.237 174.837 176.094 -0.033 0.000 1.009 106 V CA -0.715 61.543 62.300 -0.069 0.000 1.091 106 V CB 1.072 32.813 31.823 -0.137 0.000 0.960 106 V HN 0.118 nan 8.190 nan 0.000 0.476 107 P HA -0.130 nan 4.420 nan 0.000 0.218 107 P C 1.229 178.586 177.300 0.095 0.000 1.146 107 P CA 0.944 64.062 63.100 0.030 0.000 0.813 107 P CB 0.350 32.066 31.700 0.026 0.000 0.778 108 E N -1.130 119.101 120.200 0.051 0.000 2.208 108 E HA -0.028 4.324 4.350 0.003 0.000 0.193 108 E C 0.411 177.120 176.600 0.182 0.000 0.988 108 E CA 0.320 56.779 56.400 0.097 0.000 0.828 108 E CB -0.477 29.131 29.700 -0.153 0.000 0.763 108 E HN 0.035 nan 8.360 nan 0.000 0.478 109 V N 1.975 121.929 119.914 0.066 0.000 2.470 109 V HA -0.023 4.099 4.120 0.003 0.000 0.276 109 V C 1.283 177.450 176.094 0.123 0.000 1.040 109 V CA 0.255 62.630 62.300 0.125 0.000 1.008 109 V CB 1.299 33.162 31.823 0.067 0.000 0.990 109 V HN 0.177 nan 8.190 nan 0.000 0.477 110 V N 3.936 123.933 119.914 0.138 0.000 3.431 110 V HA 0.434 4.556 4.120 0.003 0.000 0.253 110 V C 0.630 176.719 176.094 -0.008 0.000 1.184 110 V CA 0.445 62.773 62.300 0.046 0.000 1.104 110 V CB -0.063 31.768 31.823 0.014 0.000 0.799 110 V HN 0.903 nan 8.190 nan 0.000 0.462 111 R N -0.408 120.067 120.500 -0.042 0.000 2.687 111 R HA 0.677 5.019 4.340 0.003 0.000 0.265 111 R C -1.768 174.348 176.300 -0.307 0.000 1.048 111 R CA -0.637 55.347 56.100 -0.193 0.000 0.884 111 R CB 1.606 31.681 30.300 -0.374 0.000 1.258 111 R HN 0.201 nan 8.270 nan 0.000 0.469 112 I N 1.811 122.195 120.570 -0.309 0.000 2.433 112 I HA 0.336 4.508 4.170 0.003 0.000 0.292 112 I C -0.052 175.838 176.117 -0.378 0.000 1.001 112 I CA -0.516 60.599 61.300 -0.308 0.000 1.119 112 I CB 1.290 39.252 38.000 -0.062 0.000 1.289 112 I HN 0.557 nan 8.210 nan 0.000 0.438 113 F N 3.764 123.659 119.950 -0.092 0.000 2.274 113 F HA 0.430 4.965 4.527 0.013 0.000 0.288 113 F C 1.183 176.951 175.800 -0.053 0.000 1.069 113 F CA 0.124 58.082 58.000 -0.069 0.000 1.343 113 F CB 0.011 38.958 39.000 -0.088 0.000 1.089 113 F HN 0.462 nan 8.300 nan 0.000 0.517 114 A N -0.448 122.447 122.820 0.124 0.000 2.549 114 A HA 0.849 5.171 4.320 0.003 0.000 0.297 114 A C -1.468 176.136 177.584 0.033 0.000 1.061 114 A CA -0.289 51.784 52.037 0.060 0.000 0.690 114 A CB 0.969 19.997 19.000 0.046 0.000 1.287 114 A HN 0.205 nan 8.150 nan 0.000 0.402 115 A N 0.852 123.691 122.820 0.032 0.000 2.385 115 A HA 0.882 5.204 4.320 0.003 0.000 0.290 115 A C -0.462 177.150 177.584 0.047 0.000 1.094 115 A CA 0.048 52.108 52.037 0.039 0.000 0.729 115 A CB 1.276 20.306 19.000 0.049 0.000 1.194 115 A HN 1.936 nan 8.150 nan 0.000 0.442 116 T N 0.315 114.899 114.554 0.049 0.000 2.907 116 T HA 0.538 4.890 4.350 0.003 0.000 0.344 116 T C 0.161 174.906 174.700 0.075 0.000 1.675 116 T CA 0.580 62.716 62.100 0.061 0.000 1.076 116 T CB 1.185 70.076 68.868 0.038 0.000 1.483 116 T HN 1.612 nan 8.240 nan 0.000 0.487 117 A N 2.588 125.472 122.820 0.107 0.000 2.324 117 A HA 0.402 4.724 4.320 0.003 0.000 0.220 117 A C 0.812 178.455 177.584 0.098 0.000 1.209 117 A CA -0.006 52.104 52.037 0.121 0.000 0.918 117 A CB -0.086 19.024 19.000 0.183 0.000 0.959 117 A HN 0.691 nan 8.150 nan 0.000 0.507 118 N N 1.568 120.317 118.700 0.080 0.000 2.307 118 N HA 0.191 4.933 4.740 0.003 0.000 0.230 118 N C -2.762 172.786 175.510 0.063 0.000 1.297 118 N CA -1.061 52.034 53.050 0.074 0.000 0.884 118 N CB -0.305 38.220 38.487 0.064 0.000 1.115 118 N HN 0.064 nan 8.380 nan 0.000 0.436 119 P HA 0.027 nan 4.420 nan 0.000 0.262 119 P C -0.536 176.762 177.300 -0.003 0.000 1.182 119 P CA 0.182 63.307 63.100 0.041 0.000 0.761 119 P CB 0.351 32.086 31.700 0.058 0.000 0.795 120 L N 3.791 125.011 121.223 -0.005 0.000 2.455 120 L HA 0.518 4.860 4.340 0.003 0.000 0.264 120 L C -1.070 175.785 176.870 -0.025 0.000 0.968 120 L CA -0.437 54.391 54.840 -0.020 0.000 0.827 120 L CB 1.935 43.989 42.059 -0.008 0.000 1.317 120 L HN 0.157 nan 8.230 nan 0.000 0.407 121 K N 3.891 124.265 120.400 -0.042 0.000 2.318 121 K HA 0.714 5.035 4.320 0.003 0.000 0.249 121 K C -1.503 175.062 176.600 -0.057 0.000 0.942 121 K CA -0.879 55.382 56.287 -0.044 0.000 0.808 121 K CB 2.693 35.163 32.500 -0.051 0.000 1.189 121 K HN 0.394 nan 8.250 nan 0.000 0.428 122 V N 3.578 123.454 119.914 -0.064 0.000 2.398 122 V HA 0.384 4.506 4.120 0.003 0.000 0.286 122 V C 0.108 176.152 176.094 -0.083 0.000 1.026 122 V CA -0.869 61.370 62.300 -0.101 0.000 0.868 122 V CB 1.206 32.956 31.823 -0.122 0.000 0.982 122 V HN 0.597 nan 8.190 nan 0.000 0.443 123 I N 5.198 125.712 120.570 -0.093 0.000 2.312 123 I HA 0.359 4.531 4.170 0.003 0.000 0.291 123 I C -0.333 175.763 176.117 -0.035 0.000 1.031 123 I CA -0.298 60.974 61.300 -0.046 0.000 1.293 123 I CB 1.263 39.231 38.000 -0.054 0.000 1.403 123 I HN 0.269 nan 8.210 nan 0.000 0.484 124 V N 5.950 125.872 119.914 0.013 0.000 2.459 124 V HA 0.595 4.717 4.120 0.003 0.000 0.295 124 V C 0.397 176.529 176.094 0.064 0.000 1.029 124 V CA -0.623 61.677 62.300 0.001 0.000 0.874 124 V CB 1.770 33.570 31.823 -0.038 0.000 0.985 124 V HN 0.837 nan 8.190 nan 0.000 0.438 125 A N 3.748 126.583 122.820 0.025 0.000 2.331 125 A HA 0.644 4.966 4.320 0.003 0.000 0.283 125 A C -0.082 177.420 177.584 -0.137 0.000 1.142 125 A CA -0.371 51.590 52.037 -0.126 0.000 0.812 125 A CB 0.471 19.380 19.000 -0.152 0.000 1.074 125 A HN 0.886 nan 8.150 nan 0.000 0.497 126 E N 2.066 122.155 120.200 -0.186 0.000 2.114 126 E HA 0.392 4.744 4.350 0.003 0.000 0.266 126 E C 0.442 176.949 176.600 -0.154 0.000 0.896 126 E CA -0.555 55.764 56.400 -0.135 0.000 0.750 126 E CB 1.245 30.884 29.700 -0.102 0.000 1.121 126 E HN 0.567 nan 8.360 nan 0.000 0.413 127 V N 1.093 120.936 119.914 -0.119 0.000 2.992 127 V HA 0.298 4.420 4.120 0.003 0.000 0.250 127 V C 0.293 176.339 176.094 -0.080 0.000 1.090 127 V CA 0.594 62.828 62.300 -0.109 0.000 1.101 127 V CB -0.247 31.525 31.823 -0.083 0.000 0.743 127 V HN 0.553 nan 8.190 nan 0.000 0.468 128 E N -0.099 120.061 120.200 -0.066 0.000 2.449 128 E HA 0.468 4.820 4.350 0.003 0.000 0.278 128 E C -3.103 173.468 176.600 -0.048 0.000 0.992 128 E CA -2.488 53.882 56.400 -0.051 0.000 0.807 128 E CB 1.765 31.441 29.700 -0.040 0.000 1.350 128 E HN 0.052 nan 8.360 nan 0.000 0.462 129 P HA 0.030 nan 4.420 nan 0.000 0.271 129 P C -0.650 176.630 177.300 -0.033 0.000 1.216 129 P CA 0.527 63.606 63.100 -0.035 0.000 0.771 129 P CB 0.298 31.981 31.700 -0.028 0.000 0.864 130 E N -0.313 119.867 120.200 -0.034 0.000 3.673 130 E HA -0.247 4.105 4.350 0.003 0.000 0.309 130 E C -0.216 176.360 176.600 -0.040 0.000 0.819 130 E CA 0.716 57.095 56.400 -0.035 0.000 1.111 130 E CB -0.845 28.838 29.700 -0.029 0.000 1.561 130 E HN 0.538 nan 8.360 nan 0.000 0.450 131 R N 0.762 121.236 120.500 -0.043 0.000 2.358 131 R HA 0.509 4.851 4.340 0.003 0.000 0.309 131 R C -0.256 176.013 176.300 -0.051 0.000 1.026 131 R CA -0.305 55.767 56.100 -0.045 0.000 0.909 131 R CB 1.330 31.605 30.300 -0.041 0.000 1.153 131 R HN -0.003 nan 8.270 nan 0.000 0.515 132 R N 0.292 120.763 120.500 -0.049 0.000 2.771 132 R HA 0.689 5.031 4.340 0.003 0.000 0.274 132 R C -0.590 175.687 176.300 -0.039 0.000 0.987 132 R CA -0.948 55.121 56.100 -0.050 0.000 0.908 132 R CB 2.604 32.872 30.300 -0.052 0.000 1.213 132 R HN 0.646 nan 8.270 nan 0.000 0.468 133 G N 0.548 109.325 108.800 -0.038 0.000 2.746 133 G HA2 0.444 4.406 3.960 0.003 0.000 0.297 133 G HA3 0.444 4.406 3.960 0.003 0.000 0.297 133 G C -1.318 173.550 174.900 -0.054 0.000 1.426 133 G CA -0.526 44.561 45.100 -0.022 0.000 0.989 133 G HN 0.302 nan 8.290 nan 0.000 0.520 134 V N 1.618 121.461 119.914 -0.118 0.000 2.555 134 V HA 0.167 4.289 4.120 0.003 0.000 0.286 134 V C 0.988 176.972 176.094 -0.184 0.000 1.044 134 V CA -0.169 61.962 62.300 -0.283 0.000 1.026 134 V CB 1.488 32.821 31.823 -0.818 0.000 0.981 134 V HN 0.538 nan 8.190 nan 0.000 0.480 135 V N 3.460 123.299 119.914 -0.124 0.000 3.644 135 V HA 0.533 4.655 4.120 0.003 0.000 0.267 135 V C 0.873 176.940 176.094 -0.045 0.000 1.277 135 V CA 1.260 63.550 62.300 -0.017 0.000 1.096 135 V CB 0.195 32.072 31.823 0.089 0.000 0.828 135 V HN 1.127 nan 8.190 nan 0.000 0.446 136 G N -0.435 108.283 108.800 -0.137 0.000 2.328 136 G HA2 0.453 4.415 3.960 0.003 0.000 0.299 136 G HA3 0.453 4.415 3.960 0.003 0.000 0.299 136 G C -1.609 173.218 174.900 -0.122 0.000 1.435 136 G CA 0.127 45.177 45.100 -0.083 0.000 0.865 136 G HN 0.690 nan 8.290 nan 0.000 0.601 137 V N -2.880 116.999 119.914 -0.058 0.000 3.007 137 V HA 0.903 5.025 4.120 0.003 0.000 0.311 137 V C -0.913 175.157 176.094 -0.041 0.000 1.120 137 V CA -1.107 61.160 62.300 -0.054 0.000 0.980 137 V CB 1.853 33.664 31.823 -0.020 0.000 1.033 137 V HN 1.179 nan 8.190 nan 0.000 0.429 138 V N 2.971 122.855 119.914 -0.051 0.000 2.305 138 V HA 0.455 4.577 4.120 0.003 0.000 0.275 138 V C -0.844 175.216 176.094 -0.057 0.000 1.020 138 V CA 0.032 62.297 62.300 -0.059 0.000 0.811 138 V CB 0.957 32.733 31.823 -0.078 0.000 1.031 138 V HN 1.048 nan 8.190 nan 0.000 0.439 139 D N 4.374 124.752 120.400 -0.037 0.000 2.443 139 D HA 0.572 5.213 4.640 0.003 0.000 0.221 139 D C 0.643 176.931 176.300 -0.019 0.000 1.097 139 D CA 1.313 55.301 54.000 -0.020 0.000 0.865 139 D CB 1.230 42.031 40.800 0.002 0.000 1.034 139 D HN 0.768 nan 8.370 nan 0.000 0.511 140 G N 3.293 112.074 108.800 -0.033 0.000 2.553 140 G HA2 -0.193 3.768 3.960 0.003 0.000 0.242 140 G HA3 -0.193 3.768 3.960 0.003 0.000 0.242 140 G C -0.643 174.218 174.900 -0.065 0.000 1.277 140 G CA -0.331 44.779 45.100 0.016 0.000 0.910 140 G HN 0.697 nan 8.290 nan 0.000 0.576 141 H N -0.272 118.796 119.070 -0.003 0.000 2.834 141 H HA 0.693 5.251 4.556 0.003 0.000 0.369 141 H C 0.764 176.087 175.328 -0.008 0.000 1.174 141 H CA 0.087 56.132 56.048 -0.005 0.000 1.165 141 H CB 1.648 31.407 29.762 -0.006 0.000 1.820 141 H HN 0.905 nan 8.280 nan 0.000 0.558 142 S N 1.932 117.718 115.700 0.143 0.000 2.585 142 S HA 0.253 4.725 4.470 0.003 0.000 0.273 142 S C -2.085 172.549 174.600 0.056 0.000 1.339 142 S CA -1.213 57.027 58.200 0.067 0.000 1.028 142 S CB 0.138 63.367 63.200 0.048 0.000 0.906 142 S HN 0.471 nan 8.310 nan 0.000 0.528 143 P HA 0.207 nan 4.420 nan 0.000 0.269 143 P C 0.018 177.321 177.300 0.006 0.000 1.215 143 P CA -0.419 62.689 63.100 0.014 0.000 0.780 143 P CB 0.511 32.215 31.700 0.007 0.000 0.898 144 L N -0.197 121.023 121.223 -0.005 0.000 2.575 144 L HA 0.376 4.718 4.340 0.003 0.000 0.228 144 L C 1.300 178.164 176.870 -0.010 0.000 1.075 144 L CA 0.639 55.473 54.840 -0.011 0.000 0.867 144 L CB 0.074 42.120 42.059 -0.022 0.000 1.097 144 L HN 0.669 nan 8.230 nan 0.000 0.485 145 G N -0.976 107.819 108.800 -0.009 0.000 2.428 145 G HA2 0.431 4.393 3.960 0.003 0.000 0.304 145 G HA3 0.431 4.393 3.960 0.003 0.000 0.304 145 G C -1.946 172.950 174.900 -0.008 0.000 1.303 145 G CA -0.489 44.606 45.100 -0.008 0.000 0.825 145 G HN -0.336 nan 8.290 nan 0.000 0.484 146 V N 0.892 120.801 119.914 -0.007 0.000 2.435 146 V HA 0.438 4.560 4.120 0.003 0.000 0.290 146 V C 0.619 176.709 176.094 -0.007 0.000 1.030 146 V CA -0.657 61.639 62.300 -0.006 0.000 0.881 146 V CB 1.450 33.270 31.823 -0.004 0.000 0.983 146 V HN 0.883 nan 8.190 nan 0.000 0.445 147 E N 3.265 123.461 120.200 -0.007 0.000 2.765 147 E HA -0.033 4.319 4.350 0.003 0.000 0.256 147 E C 0.147 176.744 176.600 -0.005 0.000 0.935 147 E CA 0.008 56.404 56.400 -0.007 0.000 0.954 147 E CB 0.533 30.230 29.700 -0.005 0.000 0.908 147 E HN 0.862 nan 8.360 nan 0.000 0.500 148 T N 1.486 116.037 114.554 -0.005 0.000 2.902 148 T HA 0.133 4.485 4.350 0.003 0.000 0.280 148 T C 1.008 175.707 174.700 -0.001 0.000 0.992 148 T CA -0.730 61.368 62.100 -0.003 0.000 1.015 148 T CB 1.350 70.215 68.868 -0.004 0.000 1.044 148 T HN 0.621 nan 8.240 nan 0.000 0.520 149 E N -0.101 120.099 120.200 -0.000 0.000 2.273 149 E HA -0.189 4.163 4.350 0.003 0.000 0.198 149 E C 1.931 178.533 176.600 0.003 0.000 1.002 149 E CA 1.015 57.416 56.400 0.002 0.000 0.828 149 E CB 0.038 29.738 29.700 0.002 0.000 0.747 149 E HN 0.607 nan 8.360 nan 0.000 0.491 150 K N 0.232 120.632 120.400 0.001 0.000 2.067 150 K HA -0.112 4.210 4.320 0.003 0.000 0.203 150 K C 1.546 178.147 176.600 0.001 0.000 1.048 150 K CA 1.166 57.454 56.287 0.001 0.000 0.954 150 K CB 0.219 32.718 32.500 -0.001 0.000 0.737 150 K HN 0.026 nan 8.250 nan 0.000 0.444 151 D N 0.598 120.997 120.400 -0.002 0.000 2.149 151 D HA -0.206 4.436 4.640 0.003 0.000 0.198 151 D C 1.912 178.213 176.300 0.002 0.000 0.990 151 D CA 0.996 54.993 54.000 -0.005 0.000 0.839 151 D CB -0.111 40.682 40.800 -0.011 0.000 0.948 151 D HN 0.216 nan 8.370 nan 0.000 0.460 152 R N 0.708 121.211 120.500 0.005 0.000 2.083 152 R HA -0.158 4.184 4.340 0.003 0.000 0.237 152 R C 1.928 178.239 176.300 0.019 0.000 1.137 152 R CA 1.245 57.352 56.100 0.011 0.000 0.951 152 R CB 0.139 30.444 30.300 0.009 0.000 0.851 152 R HN 0.005 nan 8.270 nan 0.000 0.434 153 E N 0.599 120.808 120.200 0.016 0.000 2.110 153 E HA -0.180 4.172 4.350 0.003 0.000 0.193 153 E C 1.796 178.412 176.600 0.028 0.000 0.988 153 E CA 1.284 57.695 56.400 0.019 0.000 0.804 153 E CB -0.058 29.649 29.700 0.013 0.000 0.745 153 E HN 0.531 nan 8.360 nan 0.000 0.458 154 E N 0.284 120.501 120.200 0.027 0.000 2.208 154 E HA -0.133 4.219 4.350 0.003 0.000 0.193 154 E C 2.160 178.803 176.600 0.071 0.000 0.988 154 E CA 0.546 56.970 56.400 0.040 0.000 0.828 154 E CB -0.016 29.695 29.700 0.019 0.000 0.763 154 E HN 0.115 nan 8.360 nan 0.000 0.478 155 R N 1.520 122.056 120.500 0.060 0.000 2.080 155 R HA -0.036 4.306 4.340 0.003 0.000 0.222 155 R C 1.868 178.236 176.300 0.114 0.000 1.107 155 R CA 0.772 56.930 56.100 0.096 0.000 0.980 155 R CB 0.101 30.432 30.300 0.052 0.000 0.879 155 R HN -0.080 nan 8.270 nan 0.000 0.439 156 K N 1.319 121.759 120.400 0.067 0.000 2.034 156 K HA -0.246 4.076 4.320 0.003 0.000 0.214 156 K C 2.130 178.757 176.600 0.044 0.000 1.051 156 K CA 2.024 58.340 56.287 0.048 0.000 0.931 156 K CB -0.329 32.189 32.500 0.029 0.000 0.715 156 K HN 0.226 nan 8.250 nan 0.000 0.446 157 K N 0.578 121.007 120.400 0.049 0.000 2.074 157 K HA -0.208 4.114 4.320 0.003 0.000 0.209 157 K C 2.167 178.795 176.600 0.047 0.000 1.048 157 K CA 1.479 57.790 56.287 0.040 0.000 0.926 157 K CB -0.279 32.248 32.500 0.044 0.000 0.713 157 K HN 0.052 nan 8.250 nan 0.000 0.444 158 F N 1.687 121.620 119.950 -0.029 0.000 2.126 158 F HA -0.144 4.385 4.527 0.002 0.000 0.299 158 F C 1.592 177.356 175.800 -0.060 0.000 1.096 158 F CA 1.455 59.429 58.000 -0.044 0.000 1.255 158 F CB -0.052 38.925 39.000 -0.039 0.000 0.997 158 F HN -0.013 nan 8.300 nan 0.000 0.479 159 L N -0.815 120.343 121.223 -0.108 0.000 2.492 159 L HA 0.051 4.393 4.340 0.003 0.000 0.223 159 L C 2.186 178.957 176.870 -0.166 0.000 1.132 159 L CA 0.483 55.219 54.840 -0.173 0.000 0.850 159 L CB -0.379 41.695 42.059 0.025 0.000 0.966 159 L HN 0.029 nan 8.230 nan 0.000 0.454 160 R N -0.292 120.132 120.500 -0.127 0.000 2.121 160 R HA 0.052 4.394 4.340 0.003 0.000 0.206 160 R C 1.916 178.142 176.300 -0.123 0.000 1.094 160 R CA 0.579 56.624 56.100 -0.092 0.000 1.055 160 R CB 0.203 30.478 30.300 -0.042 0.000 0.964 160 R HN 0.179 nan 8.270 nan 0.000 0.473 161 E N -0.456 119.669 120.200 -0.125 0.000 2.251 161 E HA 0.004 4.356 4.350 0.003 0.000 0.194 161 E C 1.613 178.121 176.600 -0.154 0.000 0.964 161 E CA 0.481 56.816 56.400 -0.108 0.000 0.868 161 E CB 0.639 30.305 29.700 -0.057 0.000 0.828 161 E HN 0.007 nan 8.360 nan 0.000 0.481 162 V N 0.742 120.511 119.914 -0.242 0.000 2.326 162 V HA -0.130 3.992 4.120 0.003 0.000 0.238 162 V C 2.292 178.132 176.094 -0.424 0.000 1.038 162 V CA 1.479 63.603 62.300 -0.293 0.000 1.032 162 V CB -0.126 31.518 31.823 -0.299 0.000 0.675 162 V HN 0.253 nan 8.190 nan 0.000 0.467 163 V N -2.969 116.526 119.914 -0.699 0.000 2.825 163 V HA 0.243 4.365 4.120 0.003 0.000 0.246 163 V C 1.186 176.803 176.094 -0.794 0.000 1.068 163 V CA 0.798 62.573 62.300 -0.874 0.000 1.088 163 V CB -0.580 30.490 31.823 -1.255 0.000 0.733 163 V HN 0.651 nan 8.190 nan 0.000 0.468 164 K N -1.346 118.759 120.400 -0.493 0.000 3.291 164 K HA -0.213 4.109 4.320 0.003 0.000 0.290 164 K C 0.403 176.939 176.600 -0.106 0.000 1.235 164 K CA 1.021 57.159 56.287 -0.248 0.000 0.848 164 K CB -2.106 30.283 32.500 -0.184 0.000 1.295 164 K HN 0.589 nan 8.250 nan 0.000 0.497 165 Y N 0.283 120.512 120.300 -0.118 0.000 2.490 165 Y HA 0.130 4.683 4.550 0.006 0.000 0.285 165 Y C 1.206 177.068 175.900 -0.062 0.000 1.117 165 Y CA 0.362 58.410 58.100 -0.086 0.000 1.262 165 Y CB 0.395 38.790 38.460 -0.108 0.000 1.043 165 Y HN -0.028 nan 8.280 nan 0.000 0.553 166 K N 0.039 120.487 120.400 0.081 0.000 2.352 166 K HA 0.601 4.923 4.320 0.003 0.000 0.240 166 K C -0.718 175.887 176.600 0.007 0.000 1.017 166 K CA -0.666 55.643 56.287 0.036 0.000 0.851 166 K CB 2.190 34.706 32.500 0.027 0.000 1.261 166 K HN -0.044 nan 8.250 nan 0.000 0.451 167 L N 0.000 121.226 121.223 0.005 0.000 2.949 167 L HA 0.000 4.342 4.340 0.003 0.000 0.249 167 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 167 L CB 0.000 42.060 42.059 0.001 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502