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 3piq_1_D DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS VAPGKTARIT cGGNNIANKN VHWYQQKPGQ APVLVIYYDD DATA SEQUENCE DRPSGIPDRF SGSNSGNTAT LTISRVEAGD EADYYcQVWD SNHVVFGGGT DATA SEQUENCE QLTLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS cQVTHEGSTV DATA SEQUENCE EKTVAP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.103 176.094 0.015 0.000 1.182 3 V CA 0.000 62.309 62.300 0.015 0.000 1.235 3 V CB 0.000 31.830 31.823 0.012 0.000 1.184 4 L N 3.817 125.059 121.223 0.031 0.000 2.406 4 L HA 0.698 5.037 4.340 -0.001 0.000 0.272 4 L C -0.188 176.714 176.870 0.055 0.000 0.980 4 L CA -0.335 54.525 54.840 0.032 0.000 0.831 4 L CB 2.615 44.688 42.059 0.024 0.000 1.253 4 L HN 0.581 nan 8.230 nan 0.000 0.406 5 T N 2.325 116.910 114.554 0.052 0.000 2.758 5 T HA 0.449 4.799 4.350 -0.001 0.000 0.285 5 T C -0.376 174.370 174.700 0.076 0.000 0.981 5 T CA -0.580 61.557 62.100 0.062 0.000 0.965 5 T CB 1.494 70.391 68.868 0.050 0.000 0.927 5 T HN 0.457 nan 8.240 nan 0.000 0.448 6 Q N 2.877 122.729 119.800 0.087 0.000 2.345 6 Q HA 0.438 4.777 4.340 -0.001 0.000 0.268 6 Q C -2.444 173.604 176.000 0.080 0.000 1.054 6 Q CA -2.365 53.498 55.803 0.101 0.000 0.835 6 Q CB 2.025 30.836 28.738 0.121 0.000 1.339 6 Q HN 0.408 nan 8.270 nan 0.000 0.447 7 P HA 0.112 nan 4.420 nan 0.000 0.276 7 P C -2.349 174.981 177.300 0.050 0.000 1.230 7 P CA -1.210 61.923 63.100 0.056 0.000 0.776 7 P CB 0.777 32.507 31.700 0.050 0.000 0.888 8 P HA -0.153 nan 4.420 nan 0.000 0.211 8 P C 0.720 178.039 177.300 0.031 0.000 1.181 8 P CA 1.688 64.809 63.100 0.035 0.000 0.929 8 P CB 0.119 31.837 31.700 0.030 0.000 0.789 12 S N 0.623 116.321 115.700 -0.004 0.000 2.541 12 S HA 0.987 5.457 4.470 -0.001 0.000 0.280 12 S C -0.493 174.106 174.600 -0.002 0.000 1.112 12 S CA -0.186 58.015 58.200 0.003 0.000 0.925 12 S CB 1.741 64.943 63.200 0.003 0.000 1.067 12 S HN 2.206 nan 8.310 nan 0.000 0.479 13 V N -1.031 118.885 119.914 0.004 0.000 3.206 13 V HA 1.048 5.167 4.120 -0.001 0.000 0.305 13 V C -0.519 175.581 176.094 0.010 0.000 1.257 13 V CA -1.302 60.996 62.300 -0.005 0.000 1.057 13 V CB 1.260 33.066 31.823 -0.028 0.000 1.075 13 V HN 1.072 nan 8.190 nan 0.000 0.443 14 A N 1.623 124.445 122.820 0.002 0.000 2.295 14 A HA 0.908 5.228 4.320 -0.001 0.000 0.318 14 A C -2.551 175.033 177.584 -0.001 0.000 1.134 14 A CA -2.032 50.011 52.037 0.009 0.000 0.827 14 A CB 0.553 19.557 19.000 0.005 0.000 1.136 14 A HN 0.829 nan 8.150 nan 0.000 0.493 15 P HA 0.179 nan 4.420 nan 0.000 0.258 15 P C 0.837 178.131 177.300 -0.011 0.000 1.214 15 P CA 1.688 64.787 63.100 -0.001 0.000 0.872 15 P CB 0.291 31.995 31.700 0.007 0.000 0.890 16 G N 3.792 112.578 108.800 -0.022 0.000 3.435 16 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.197 16 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.197 16 G C -0.044 174.833 174.900 -0.039 0.000 1.497 16 G CA -0.557 44.526 45.100 -0.028 0.000 1.043 16 G HN 0.465 nan 8.290 nan 0.000 0.466 17 K N 1.949 122.328 120.400 -0.036 0.000 2.336 17 K HA 0.451 4.771 4.320 -0.001 0.000 0.262 17 K C 0.671 177.232 176.600 -0.065 0.000 0.992 17 K CA 0.792 57.052 56.287 -0.044 0.000 0.927 17 K CB 0.525 33.004 32.500 -0.035 0.000 0.956 17 K HN 0.517 nan 8.250 nan 0.000 0.495 18 T N -1.768 112.740 114.554 -0.076 0.000 2.907 18 T HA 0.596 4.945 4.350 -0.001 0.000 0.284 18 T C -0.315 174.319 174.700 -0.111 0.000 1.004 18 T CA -1.085 60.950 62.100 -0.107 0.000 1.063 18 T CB 1.581 70.383 68.868 -0.110 0.000 0.992 18 T HN 0.546 nan 8.240 nan 0.000 0.483 19 A N 2.931 125.662 122.820 -0.149 0.000 2.330 19 A HA 0.796 5.115 4.320 -0.001 0.000 0.327 19 A C -0.118 177.360 177.584 -0.177 0.000 1.155 19 A CA -1.094 50.854 52.037 -0.148 0.000 0.803 19 A CB 0.931 19.837 19.000 -0.157 0.000 1.208 19 A HN 0.745 nan 8.150 nan 0.000 0.477 20 R N 1.214 121.630 120.500 -0.139 0.000 2.532 20 R HA 0.679 5.019 4.340 -0.001 0.000 0.295 20 R C -1.210 175.011 176.300 -0.132 0.000 0.968 20 R CA -0.483 55.533 56.100 -0.140 0.000 0.916 20 R CB 1.166 31.412 30.300 -0.089 0.000 1.124 20 R HN 0.683 nan 8.270 nan 0.000 0.463 21 I N 0.781 121.254 120.570 -0.161 0.000 2.512 21 I HA 0.159 4.328 4.170 -0.001 0.000 0.287 21 I C 0.148 176.288 176.117 0.039 0.000 1.069 21 I CA -0.689 60.562 61.300 -0.082 0.000 1.056 21 I CB 2.423 40.325 38.000 -0.162 0.000 1.229 21 I HN 0.376 nan 8.210 nan 0.000 0.429 22 T N 4.602 119.230 114.554 0.123 0.000 2.845 22 T HA 0.293 4.642 4.350 -0.001 0.000 0.288 22 T C -0.630 174.235 174.700 0.276 0.000 0.980 22 T CA -0.237 61.969 62.100 0.177 0.000 1.071 22 T CB 0.815 69.743 68.868 0.100 0.000 0.941 22 T HN 0.752 nan 8.240 nan 0.000 0.487 23 c N 5.679 124.462 118.600 0.305 0.000 3.188 23 c HA 0.744 5.314 4.570 -0.001 0.000 0.230 23 c C 0.830 174.977 174.090 0.094 0.000 1.239 23 c CA -0.527 55.910 56.329 0.180 0.000 1.494 23 c CB -1.516 41.018 42.510 0.040 0.000 1.798 23 c HN 1.066 nan 8.230 nan 0.000 0.458 24 G N 1.990 110.837 108.800 0.077 0.000 2.444 24 G HA2 0.613 4.573 3.960 -0.001 0.000 0.268 24 G HA3 0.613 4.573 3.960 -0.001 0.000 0.268 24 G C 0.042 174.959 174.900 0.029 0.000 1.203 24 G CA 0.286 45.417 45.100 0.052 0.000 0.835 24 G HN 1.311 nan 8.290 nan 0.000 0.543 25 G N 0.234 109.046 108.800 0.020 0.000 2.768 25 G HA2 0.406 4.365 3.960 -0.001 0.000 0.297 25 G HA3 0.406 4.365 3.960 -0.001 0.000 0.297 25 G C -0.871 174.033 174.900 0.005 0.000 1.430 25 G CA -1.072 44.032 45.100 0.007 0.000 1.030 25 G HN 0.659 nan 8.290 nan 0.000 0.553 26 N N 2.302 121.003 118.700 0.002 0.000 2.438 26 N HA 0.154 4.893 4.740 -0.001 0.000 0.267 26 N C 0.848 176.355 175.510 -0.004 0.000 1.222 26 N CA 0.020 53.070 53.050 0.000 0.000 0.930 26 N CB 0.338 38.824 38.487 -0.002 0.000 1.083 26 N HN 0.639 nan 8.380 nan 0.000 0.476 27 N N 1.082 119.783 118.700 0.000 0.000 2.782 27 N HA -0.227 4.512 4.740 -0.001 0.000 0.251 27 N C 0.198 175.707 175.510 -0.000 0.000 1.101 27 N CA 0.191 53.240 53.050 -0.000 0.000 0.764 27 N CB -0.679 37.805 38.487 -0.005 0.000 1.122 27 N HN 0.629 nan 8.380 nan 0.000 0.561 28 I N 0.215 120.786 120.570 0.001 0.000 3.241 28 I HA -0.138 4.031 4.170 -0.001 0.000 0.280 28 I C 2.111 178.231 176.117 0.006 0.000 1.320 28 I CA 0.998 62.297 61.300 -0.002 0.000 1.413 28 I CB -0.061 37.938 38.000 -0.002 0.000 1.060 28 I HN 0.315 nan 8.210 nan 0.000 0.500 29 A N 1.042 123.869 122.820 0.011 0.000 1.902 29 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 29 A C 2.040 179.635 177.584 0.018 0.000 1.181 29 A CA 1.935 53.981 52.037 0.016 0.000 0.623 29 A CB -0.684 18.326 19.000 0.016 0.000 0.818 29 A HN 0.550 nan 8.150 nan 0.000 0.443 30 N N 0.315 119.025 118.700 0.017 0.000 2.084 30 N HA -0.089 4.650 4.740 -0.001 0.000 0.190 30 N C 0.134 175.665 175.510 0.034 0.000 1.030 30 N CA 0.824 53.890 53.050 0.026 0.000 0.849 30 N CB -0.262 38.239 38.487 0.023 0.000 1.012 30 N HN 0.291 nan 8.380 nan 0.000 0.423 31 K N 2.448 122.861 120.400 0.022 0.000 2.380 31 K HA 0.091 4.410 4.320 -0.001 0.000 0.267 31 K C 0.113 176.712 176.600 -0.001 0.000 0.990 31 K CA 0.084 56.384 56.287 0.022 0.000 0.946 31 K CB 0.165 32.663 32.500 -0.004 0.000 0.937 31 K HN 0.192 nan 8.250 nan 0.000 0.491 32 N N 1.835 120.527 118.700 -0.012 0.000 2.602 32 N HA 0.067 4.807 4.740 -0.001 0.000 0.238 32 N C -0.428 174.801 175.510 -0.469 0.000 1.084 32 N CA -0.217 52.755 53.050 -0.129 0.000 0.952 32 N CB 0.657 39.134 38.487 -0.016 0.000 1.244 32 N HN 0.119 nan 8.380 nan 0.000 0.512 33 V N 2.546 122.251 119.914 -0.348 0.000 2.637 33 V HA 0.048 4.167 4.120 -0.001 0.000 0.296 33 V C 0.156 175.901 176.094 -0.583 0.000 1.046 33 V CA 0.145 62.204 62.300 -0.402 0.000 1.066 33 V CB 0.086 31.785 31.823 -0.205 0.000 0.968 33 V HN 0.603 nan 8.190 nan 0.000 0.483 34 H N 1.904 120.808 119.070 -0.276 0.000 2.797 34 H HA 0.625 5.180 4.556 -0.001 0.000 0.372 34 H C -1.363 173.678 175.328 -0.479 0.000 1.168 34 H CA -0.526 55.367 56.048 -0.258 0.000 1.163 34 H CB 1.511 31.126 29.762 -0.246 0.000 1.778 34 H HN 0.627 nan 8.280 nan 0.000 0.551 35 W N 1.161 122.374 121.300 -0.145 0.000 2.883 35 W HA 0.496 5.155 4.660 -0.001 0.000 0.335 35 W C -1.428 174.937 176.519 -0.257 0.000 1.083 35 W CA -0.605 56.703 57.345 -0.061 0.000 1.233 35 W CB 1.168 30.676 29.460 0.079 0.000 1.412 35 W HN 0.441 nan 8.180 nan 0.000 0.490 36 Y N 1.222 121.843 120.300 0.535 0.000 2.425 36 Y HA 0.355 4.905 4.550 -0.001 0.000 0.344 36 Y C -0.139 175.975 175.900 0.356 0.000 0.969 36 Y CA -1.328 57.004 58.100 0.386 0.000 1.052 36 Y CB 2.296 40.952 38.460 0.327 0.000 1.215 36 Y HN 0.302 nan 8.280 nan 0.000 0.451 37 Q N 3.531 123.537 119.800 0.344 0.000 2.348 37 Q HA 0.293 4.632 4.340 -0.001 0.000 0.265 37 Q C -1.365 174.651 176.000 0.027 0.000 0.998 37 Q CA -0.725 55.099 55.803 0.035 0.000 0.831 37 Q CB 1.445 30.213 28.738 0.050 0.000 1.251 37 Q HN 0.800 nan 8.270 nan 0.000 0.456 38 Q N 4.642 124.430 119.800 -0.019 0.000 2.413 38 Q HA 0.280 4.620 4.340 -0.001 0.000 0.258 38 Q C -1.060 174.923 176.000 -0.028 0.000 1.037 38 Q CA -0.426 55.392 55.803 0.026 0.000 0.764 38 Q CB 1.009 29.816 28.738 0.116 0.000 1.217 38 Q HN 0.506 nan 8.270 nan 0.000 0.490 39 K N 3.425 123.810 120.400 -0.025 0.000 2.258 39 K HA 0.223 4.543 4.320 -0.001 0.000 0.264 39 K C -2.348 174.253 176.600 0.002 0.000 1.007 39 K CA -1.592 54.686 56.287 -0.015 0.000 0.941 39 K CB 0.266 32.768 32.500 0.003 0.000 0.966 39 K HN 0.423 nan 8.250 nan 0.000 0.480 40 P HA -0.108 nan 4.420 nan 0.000 0.258 40 P C 0.573 177.875 177.300 0.005 0.000 1.187 40 P CA 1.094 64.201 63.100 0.011 0.000 0.767 40 P CB 0.326 32.034 31.700 0.014 0.000 0.770 41 G N 2.763 111.564 108.800 0.001 0.000 2.729 41 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 41 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 41 G C 0.259 175.154 174.900 -0.009 0.000 1.252 41 G CA -0.336 44.761 45.100 -0.005 0.000 0.751 41 G HN 0.548 nan 8.290 nan 0.000 0.527 42 Q N 1.130 120.928 119.800 -0.004 0.000 2.535 42 Q HA 0.548 4.888 4.340 -0.001 0.000 0.228 42 Q C 0.619 176.612 176.000 -0.012 0.000 1.062 42 Q CA 0.110 55.910 55.803 -0.005 0.000 0.967 42 Q CB 0.670 29.410 28.738 0.003 0.000 1.273 42 Q HN 0.982 nan 8.270 nan 0.000 0.554 43 A N 1.928 124.740 122.820 -0.014 0.000 2.354 43 A HA 0.447 4.766 4.320 -0.001 0.000 0.269 43 A C -2.150 175.428 177.584 -0.010 0.000 1.109 43 A CA -1.368 50.654 52.037 -0.025 0.000 0.800 43 A CB -0.204 18.779 19.000 -0.029 0.000 1.045 43 A HN 0.432 nan 8.150 nan 0.000 0.489 44 P HA 0.214 nan 4.420 nan 0.000 0.269 44 P C -0.852 176.494 177.300 0.076 0.000 1.205 44 P CA 0.098 63.212 63.100 0.024 0.000 0.780 44 P CB 0.353 32.019 31.700 -0.056 0.000 0.858 45 V N 2.137 122.148 119.914 0.162 0.000 2.733 45 V HA 0.221 4.340 4.120 -0.001 0.000 0.306 45 V C -0.242 176.015 176.094 0.271 0.000 1.084 45 V CA -0.872 61.528 62.300 0.167 0.000 0.905 45 V CB 1.946 33.822 31.823 0.088 0.000 1.010 45 V HN 0.370 nan 8.190 nan 0.000 0.424 46 L N 5.575 126.945 121.223 0.245 0.000 2.410 46 L HA 0.403 4.743 4.340 -0.001 0.000 0.273 46 L C 0.845 177.748 176.870 0.056 0.000 1.152 46 L CA 0.862 55.785 54.840 0.138 0.000 0.855 46 L CB 1.504 43.610 42.059 0.079 0.000 1.129 46 L HN 0.647 nan 8.230 nan 0.000 0.463 47 V N 2.678 122.617 119.914 0.041 0.000 3.371 47 V HA 0.501 4.621 4.120 -0.001 0.000 0.246 47 V C 0.539 176.655 176.094 0.038 0.000 1.303 47 V CA -0.003 62.264 62.300 -0.054 0.000 1.156 47 V CB -0.068 31.669 31.823 -0.144 0.000 0.929 47 V HN 0.541 nan 8.190 nan 0.000 0.459 48 I N 1.229 121.903 120.570 0.172 0.000 2.722 48 I HA 0.571 4.740 4.170 -0.001 0.000 0.292 48 I C -1.416 174.911 176.117 0.349 0.000 1.267 48 I CA -0.881 60.559 61.300 0.232 0.000 1.036 48 I CB 2.576 40.686 38.000 0.183 0.000 1.281 48 I HN 0.420 nan 8.210 nan 0.000 0.423 49 Y N 2.683 123.091 120.300 0.181 0.000 2.581 49 Y HA 0.601 5.150 4.550 -0.001 0.000 0.345 49 Y C -0.590 175.456 175.900 0.243 0.000 1.036 49 Y CA -1.483 56.783 58.100 0.278 0.000 1.042 49 Y CB 0.658 39.238 38.460 0.201 0.000 1.289 49 Y HN 0.509 nan 8.280 nan 0.000 0.471 50 Y N 2.363 122.748 120.300 0.141 0.000 3.589 50 Y HA -0.335 4.214 4.550 -0.001 0.000 0.218 50 Y C 0.708 176.555 175.900 -0.087 0.000 1.234 50 Y CA 1.518 59.598 58.100 -0.033 0.000 1.576 50 Y CB -1.962 36.519 38.460 0.034 0.000 1.487 50 Y HN 0.982 nan 8.280 nan 0.000 0.616 51 D N -1.768 118.645 120.400 0.022 0.000 3.671 51 D HA -0.261 4.378 4.640 -0.001 0.000 0.204 51 D C 1.186 177.530 176.300 0.073 0.000 1.267 51 D CA 2.025 56.069 54.000 0.074 0.000 2.305 51 D CB -1.373 39.462 40.800 0.059 0.000 1.237 51 D HN 0.609 nan 8.370 nan 0.000 0.443 52 D N 0.433 120.839 120.400 0.010 0.000 2.473 52 D HA 0.057 4.696 4.640 -0.001 0.000 0.242 52 D C -0.015 176.224 176.300 -0.103 0.000 1.106 52 D CA 0.043 54.028 54.000 -0.026 0.000 0.854 52 D CB -0.111 40.677 40.800 -0.020 0.000 1.192 52 D HN 0.137 nan 8.370 nan 0.000 0.503 53 D N 1.314 121.567 120.400 -0.244 0.000 2.382 53 D HA 0.261 4.900 4.640 -0.001 0.000 0.245 53 D C -0.010 175.982 176.300 -0.513 0.000 1.120 53 D CA 0.110 53.825 54.000 -0.474 0.000 0.890 53 D CB 1.407 41.724 40.800 -0.806 0.000 1.201 53 D HN 0.044 nan 8.370 nan 0.000 0.433 54 R N 2.091 122.481 120.500 -0.184 0.000 2.599 54 R HA 0.492 4.831 4.340 -0.001 0.000 0.295 54 R C -2.567 173.890 176.300 0.261 0.000 0.963 54 R CA -1.688 54.449 56.100 0.062 0.000 0.883 54 R CB 1.196 31.523 30.300 0.046 0.000 1.171 54 R HN 0.188 nan 8.270 nan 0.000 0.450 55 P HA 0.003 nan 4.420 nan 0.000 0.274 55 P C -0.925 176.442 177.300 0.111 0.000 1.260 55 P CA -0.379 62.850 63.100 0.216 0.000 0.793 55 P CB 0.647 32.411 31.700 0.108 0.000 1.048 56 S N -0.030 115.715 115.700 0.076 0.000 3.036 56 S HA 0.472 4.941 4.470 -0.001 0.000 0.301 56 S C 0.782 175.402 174.600 0.033 0.000 1.205 56 S CA 0.476 58.707 58.200 0.052 0.000 0.999 56 S CB -1.940 61.286 63.200 0.044 0.000 1.337 56 S HN 0.737 nan 8.310 nan 0.000 0.515 57 G N 3.984 112.802 108.800 0.030 0.000 3.272 57 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.219 57 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.219 57 G C -0.167 174.739 174.900 0.010 0.000 0.952 57 G CA -0.569 44.544 45.100 0.021 0.000 0.833 57 G HN 0.563 nan 8.290 nan 0.000 0.608 58 I N 2.627 123.191 120.570 -0.009 0.000 2.352 58 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 58 I C -1.983 174.170 176.117 0.059 0.000 1.036 58 I CA -2.476 58.781 61.300 -0.072 0.000 1.336 58 I CB 0.551 38.431 38.000 -0.201 0.000 1.407 58 I HN -0.123 nan 8.210 nan 0.000 0.497 59 P HA 0.037 nan 4.420 nan 0.000 0.268 59 P C 0.385 177.852 177.300 0.277 0.000 1.208 59 P CA -0.077 63.162 63.100 0.231 0.000 0.777 59 P CB 0.671 32.544 31.700 0.287 0.000 0.875 60 D N 1.482 121.974 120.400 0.153 0.000 2.351 60 D HA -0.129 4.511 4.640 -0.001 0.000 0.216 60 D C 1.197 177.551 176.300 0.090 0.000 0.968 60 D CA 0.890 54.957 54.000 0.111 0.000 0.899 60 D CB -0.186 40.648 40.800 0.056 0.000 0.907 60 D HN 0.397 nan 8.370 nan 0.000 0.514 61 R N -0.243 120.303 120.500 0.077 0.000 2.346 61 R HA 0.054 4.393 4.340 -0.001 0.000 0.199 61 R C -0.078 176.011 176.300 -0.351 0.000 1.015 61 R CA 0.181 56.198 56.100 -0.139 0.000 1.058 61 R CB -0.095 30.072 30.300 -0.222 0.000 0.921 61 R HN 0.090 nan 8.270 nan 0.000 0.475 62 F N -0.220 119.704 119.950 -0.044 0.000 2.508 62 F HA 0.347 4.873 4.527 -0.001 0.000 0.325 62 F C 0.410 176.161 175.800 -0.082 0.000 1.090 62 F CA -0.746 57.210 58.000 -0.073 0.000 0.945 62 F CB 1.962 40.937 39.000 -0.041 0.000 1.156 62 F HN -0.170 nan 8.300 nan 0.000 0.463 63 S N 0.476 116.196 115.700 0.033 0.000 2.565 63 S HA 0.913 5.382 4.470 -0.001 0.000 0.269 63 S C -0.950 173.598 174.600 -0.086 0.000 1.153 63 S CA -0.838 57.347 58.200 -0.024 0.000 0.835 63 S CB 1.658 64.827 63.200 -0.052 0.000 1.122 63 S HN 1.041 nan 8.310 nan 0.000 0.462 64 G N 0.235 109.003 108.800 -0.053 0.000 2.612 64 G HA2 0.760 4.719 3.960 -0.001 0.000 0.298 64 G HA3 0.760 4.719 3.960 -0.001 0.000 0.298 64 G C -0.863 174.040 174.900 0.005 0.000 1.336 64 G CA -0.438 44.637 45.100 -0.040 0.000 0.953 64 G HN 1.600 nan 8.290 nan 0.000 0.482 65 S N -0.188 115.538 115.700 0.044 0.000 2.618 65 S HA 0.814 5.283 4.470 -0.001 0.000 0.277 65 S C -1.250 173.410 174.600 0.099 0.000 1.138 65 S CA -1.023 57.208 58.200 0.051 0.000 0.844 65 S CB 2.542 65.753 63.200 0.019 0.000 1.127 65 S HN 0.881 nan 8.310 nan 0.000 0.474 66 N N 0.068 118.809 118.700 0.070 0.000 2.600 66 N HA 0.550 5.289 4.740 -0.001 0.000 0.272 66 N C -1.866 173.671 175.510 0.044 0.000 1.095 66 N CA 0.106 53.198 53.050 0.070 0.000 0.993 66 N CB 1.901 40.428 38.487 0.066 0.000 1.603 66 N HN 1.147 nan 8.380 nan 0.000 0.526 67 S N 1.284 117.009 115.700 0.041 0.000 2.558 67 S HA 0.719 5.188 4.470 -0.001 0.000 0.277 67 S C 0.702 175.318 174.600 0.026 0.000 1.143 67 S CA -0.073 58.144 58.200 0.028 0.000 0.865 67 S CB 1.010 64.224 63.200 0.023 0.000 1.102 67 S HN 1.330 nan 8.310 nan 0.000 0.454 68 G N 3.152 111.964 108.800 0.020 0.000 2.686 68 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.329 68 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.329 68 G C 0.094 175.005 174.900 0.018 0.000 1.187 68 G CA 0.908 46.018 45.100 0.017 0.000 0.965 68 G HN 1.198 nan 8.290 nan 0.000 0.549 69 N N 0.521 119.234 118.700 0.021 0.000 2.416 69 N HA 0.492 5.231 4.740 -0.001 0.000 0.267 69 N C -0.504 175.025 175.510 0.032 0.000 1.294 69 N CA 0.696 53.760 53.050 0.022 0.000 0.891 69 N CB 1.499 39.997 38.487 0.018 0.000 1.238 69 N HN 0.645 nan 8.380 nan 0.000 0.508 70 T N -0.460 114.119 114.554 0.042 0.000 3.767 70 T HA 0.562 4.912 4.350 -0.001 0.000 0.360 70 T C -1.739 173.012 174.700 0.085 0.000 1.181 70 T CA -0.506 61.632 62.100 0.063 0.000 1.110 70 T CB 0.683 69.586 68.868 0.058 0.000 1.201 70 T HN 0.096 nan 8.240 nan 0.000 0.474 71 A N 3.501 126.399 122.820 0.130 0.000 2.320 71 A HA 0.913 5.233 4.320 -0.001 0.000 0.334 71 A C 0.069 177.839 177.584 0.311 0.000 1.147 71 A CA -0.548 51.608 52.037 0.199 0.000 0.820 71 A CB 1.367 20.496 19.000 0.214 0.000 1.218 71 A HN 0.824 nan 8.150 nan 0.000 0.482 72 T N 1.260 115.959 114.554 0.242 0.000 2.900 72 T HA 0.538 4.888 4.350 -0.001 0.000 0.295 72 T C -1.255 173.316 174.700 -0.215 0.000 1.044 72 T CA -0.336 61.811 62.100 0.078 0.000 0.995 72 T CB 1.364 70.230 68.868 -0.003 0.000 1.072 72 T HN 0.689 nan 8.240 nan 0.000 0.473 73 L N 2.356 123.207 121.223 -0.620 0.000 2.341 73 L HA 0.774 5.113 4.340 -0.001 0.000 0.278 73 L C -0.678 175.892 176.870 -0.500 0.000 1.005 73 L CA 0.057 54.383 54.840 -0.857 0.000 0.818 73 L CB 1.665 42.745 42.059 -1.632 0.000 1.259 73 L HN 0.663 nan 8.230 nan 0.000 0.418 74 T N 6.399 120.731 114.554 -0.371 0.000 2.824 74 T HA 0.646 4.996 4.350 -0.001 0.000 0.282 74 T C -0.361 174.135 174.700 -0.340 0.000 0.993 74 T CA -0.160 61.764 62.100 -0.294 0.000 0.967 74 T CB 1.022 69.769 68.868 -0.201 0.000 0.960 74 T HN 0.459 nan 8.240 nan 0.000 0.441 75 I N 3.228 123.576 120.570 -0.369 0.000 2.418 75 I HA 0.390 4.560 4.170 -0.001 0.000 0.287 75 I C 0.472 176.394 176.117 -0.325 0.000 1.008 75 I CA -0.735 60.278 61.300 -0.478 0.000 1.104 75 I CB 1.765 39.441 38.000 -0.540 0.000 1.264 75 I HN 0.657 nan 8.210 nan 0.000 0.438 76 S N 4.700 120.218 115.700 -0.302 0.000 2.690 76 S HA 0.586 5.055 4.470 -0.001 0.000 0.291 76 S C 0.427 174.930 174.600 -0.161 0.000 1.138 76 S CA -0.779 57.307 58.200 -0.189 0.000 1.013 76 S CB 1.546 64.659 63.200 -0.144 0.000 1.053 76 S HN 0.735 nan 8.310 nan 0.000 0.539 77 R N -0.589 119.848 120.500 -0.105 0.000 3.610 77 R HA -0.122 4.218 4.340 -0.001 0.000 0.274 77 R C -0.460 175.796 176.300 -0.073 0.000 1.123 77 R CA 0.505 56.561 56.100 -0.073 0.000 0.747 77 R CB -2.563 27.702 30.300 -0.058 0.000 1.149 77 R HN 0.543 nan 8.270 nan 0.000 0.471 78 V N 1.280 121.140 119.914 -0.090 0.000 2.726 78 V HA -0.186 3.933 4.120 -0.001 0.000 0.304 78 V C 1.409 177.486 176.094 -0.029 0.000 1.115 78 V CA 1.244 63.498 62.300 -0.077 0.000 1.264 78 V CB 0.283 32.063 31.823 -0.072 0.000 0.867 78 V HN 0.266 nan 8.190 nan 0.000 0.498 79 E N 3.075 123.271 120.200 -0.006 0.000 2.664 79 E HA 0.655 5.004 4.350 -0.001 0.000 0.245 79 E C 1.167 177.790 176.600 0.038 0.000 1.016 79 E CA -0.310 56.101 56.400 0.019 0.000 0.963 79 E CB 0.868 30.587 29.700 0.032 0.000 1.360 79 E HN 0.590 nan 8.360 nan 0.000 0.472 80 A N 0.171 123.018 122.820 0.045 0.000 1.903 80 A HA 0.058 4.378 4.320 -0.001 0.000 0.213 80 A C 1.922 179.549 177.584 0.071 0.000 1.185 80 A CA 1.192 53.263 52.037 0.056 0.000 0.628 80 A CB -0.846 18.182 19.000 0.047 0.000 0.830 80 A HN 0.609 nan 8.150 nan 0.000 0.446 81 G N -0.532 108.311 108.800 0.071 0.000 2.882 81 G HA2 0.040 4.000 3.960 -0.001 0.000 0.206 81 G HA3 0.040 4.000 3.960 -0.001 0.000 0.206 81 G C 0.355 175.324 174.900 0.114 0.000 1.155 81 G CA 0.829 45.979 45.100 0.082 0.000 0.800 81 G HN 0.426 nan 8.290 nan 0.000 0.524 82 D N 0.136 120.612 120.400 0.126 0.000 2.350 82 D HA 0.059 4.699 4.640 -0.001 0.000 0.213 82 D C 0.877 177.306 176.300 0.215 0.000 1.031 82 D CA -0.003 54.109 54.000 0.186 0.000 0.861 82 D CB 0.244 41.126 40.800 0.137 0.000 0.926 82 D HN 0.366 nan 8.370 nan 0.000 0.520 83 E N 0.900 121.189 120.200 0.149 0.000 2.406 83 E HA 0.344 4.694 4.350 -0.001 0.000 0.258 83 E C -0.236 176.427 176.600 0.104 0.000 1.043 83 E CA 0.051 56.535 56.400 0.141 0.000 0.929 83 E CB 0.619 30.385 29.700 0.110 0.000 0.969 83 E HN 0.129 nan 8.360 nan 0.000 0.462 84 A N 3.945 126.821 122.820 0.093 0.000 2.515 84 A HA 0.362 4.681 4.320 -0.001 0.000 0.292 84 A C -1.631 175.830 177.584 -0.203 0.000 1.065 84 A CA -1.036 50.938 52.037 -0.106 0.000 0.641 84 A CB 1.192 20.035 19.000 -0.261 0.000 1.306 84 A HN 0.474 nan 8.150 nan 0.000 0.441 85 D N -0.087 120.150 120.400 -0.271 0.000 2.210 85 D HA 0.607 5.246 4.640 -0.001 0.000 0.249 85 D C -1.392 174.634 176.300 -0.456 0.000 1.062 85 D CA 0.787 54.642 54.000 -0.243 0.000 0.891 85 D CB 0.688 41.400 40.800 -0.147 0.000 1.186 85 D HN 0.352 nan 8.370 nan 0.000 0.432 86 Y N 0.977 121.192 120.300 -0.143 0.000 2.338 86 Y HA 0.395 4.944 4.550 -0.001 0.000 0.333 86 Y C -0.874 175.009 175.900 -0.029 0.000 0.968 86 Y CA -0.962 57.175 58.100 0.062 0.000 1.123 86 Y CB 0.994 39.572 38.460 0.196 0.000 1.165 86 Y HN 0.295 nan 8.280 nan 0.000 0.452 87 Y N 1.910 122.493 120.300 0.472 0.000 2.377 87 Y HA 0.524 5.073 4.550 -0.001 0.000 0.339 87 Y C 0.148 176.266 175.900 0.363 0.000 1.011 87 Y CA -1.407 56.929 58.100 0.393 0.000 1.093 87 Y CB 1.335 39.990 38.460 0.325 0.000 1.201 87 Y HN 0.711 nan 8.280 nan 0.000 0.455 88 c N 3.014 121.722 118.600 0.180 0.000 2.330 88 c HA 0.702 5.271 4.570 -0.001 0.000 0.344 88 c C -0.492 173.559 174.090 -0.064 0.000 1.273 88 c CA -0.594 55.513 56.329 -0.371 0.000 1.879 88 c CB 0.706 42.605 42.510 -1.019 0.000 2.376 88 c HN 0.847 nan 8.230 nan 0.000 0.534 89 Q N 2.819 122.562 119.800 -0.095 0.000 2.375 89 Q HA 0.756 5.095 4.340 -0.001 0.000 0.271 89 Q C -0.680 175.264 176.000 -0.093 0.000 1.074 89 Q CA -0.315 55.370 55.803 -0.197 0.000 0.808 89 Q CB 2.391 30.970 28.738 -0.264 0.000 1.327 89 Q HN 1.148 nan 8.270 nan 0.000 0.441 90 V N -0.029 119.817 119.914 -0.113 0.000 3.703 90 V HA 0.759 4.878 4.120 -0.001 0.000 0.306 90 V C -1.198 174.991 176.094 0.157 0.000 1.407 90 V CA -0.891 61.429 62.300 0.032 0.000 0.974 90 V CB 2.061 33.862 31.823 -0.036 0.000 1.188 90 V HN 0.864 nan 8.190 nan 0.000 0.477 91 W N 0.883 122.159 121.300 -0.041 0.000 3.425 91 W HA 0.597 5.257 4.660 -0.001 0.000 0.318 91 W C -2.328 174.184 176.519 -0.012 0.000 1.201 91 W CA -0.301 57.031 57.345 -0.022 0.000 1.212 91 W CB 2.026 31.488 29.460 0.003 0.000 1.355 91 W HN 0.870 nan 8.180 nan 0.000 0.515 92 D N 1.900 121.782 120.400 -0.863 0.000 2.177 92 D HA 0.326 4.965 4.640 -0.001 0.000 0.247 92 D C 0.507 176.231 176.300 -0.961 0.000 1.063 92 D CA -0.069 53.505 54.000 -0.710 0.000 0.867 92 D CB 2.026 42.531 40.800 -0.492 0.000 1.168 92 D HN 0.168 nan 8.370 nan 0.000 0.445 93 S N 1.893 117.334 115.700 -0.432 0.000 2.501 93 S HA -0.007 4.462 4.470 -0.001 0.000 0.220 93 S C 1.041 175.526 174.600 -0.192 0.000 0.997 93 S CA 0.171 58.246 58.200 -0.209 0.000 0.919 93 S CB -0.149 63.032 63.200 -0.032 0.000 0.778 93 S HN 0.547 nan 8.310 nan 0.000 0.523 94 N N 0.321 118.872 118.700 -0.247 0.000 2.373 94 N HA 0.145 4.885 4.740 -0.001 0.000 0.181 94 N C -0.917 174.434 175.510 -0.266 0.000 1.082 94 N CA 0.159 53.090 53.050 -0.198 0.000 0.885 94 N CB 0.355 38.745 38.487 -0.161 0.000 0.977 94 N HN 0.165 nan 8.380 nan 0.000 0.462 95 H N -2.136 116.504 119.070 -0.717 0.000 2.865 95 H HA -0.072 4.483 4.556 -0.001 0.000 0.235 95 H C -1.468 173.702 175.328 -0.263 0.000 1.160 95 H CA -0.687 55.160 56.048 -0.335 0.000 1.848 95 H CB -0.425 29.208 29.762 -0.216 0.000 1.622 95 H HN -0.271 nan 8.280 nan 0.000 0.433 96 V N 2.907 122.897 119.914 0.127 0.000 2.294 96 V HA 0.351 4.471 4.120 -0.001 0.000 0.272 96 V C 0.190 176.244 176.094 -0.066 0.000 1.027 96 V CA -0.634 61.722 62.300 0.093 0.000 0.823 96 V CB 1.214 33.107 31.823 0.116 0.000 1.030 96 V HN 0.428 nan 8.190 nan 0.000 0.457 97 V N 6.174 126.022 119.914 -0.110 0.000 2.383 97 V HA 0.459 4.578 4.120 -0.001 0.000 0.275 97 V C -0.016 175.977 176.094 -0.169 0.000 1.036 97 V CA -0.203 62.052 62.300 -0.075 0.000 0.889 97 V CB 0.892 32.696 31.823 -0.031 0.000 0.985 97 V HN 0.577 nan 8.190 nan 0.000 0.459 98 F N 2.164 122.132 119.950 0.030 0.000 2.362 98 F HA 0.817 5.343 4.527 -0.001 0.000 0.340 98 F C 1.092 176.935 175.800 0.071 0.000 1.088 98 F CA 0.019 58.052 58.000 0.054 0.000 1.096 98 F CB 0.960 39.975 39.000 0.026 0.000 1.486 98 F HN 0.552 nan 8.300 nan 0.000 0.500 99 G N -1.119 107.919 108.800 0.397 0.000 2.600 99 G HA2 0.439 4.398 3.960 -0.001 0.000 0.303 99 G HA3 0.439 4.398 3.960 -0.001 0.000 0.303 99 G C 0.623 175.711 174.900 0.313 0.000 1.253 99 G CA -0.344 44.914 45.100 0.263 0.000 0.974 99 G HN 0.847 nan 8.290 nan 0.000 0.483 100 G N -0.932 107.990 108.800 0.203 0.000 2.475 100 G HA2 0.386 4.345 3.960 -0.001 0.000 0.220 100 G HA3 0.386 4.345 3.960 -0.001 0.000 0.220 100 G C 1.132 176.142 174.900 0.183 0.000 1.125 100 G CA 1.254 46.462 45.100 0.181 0.000 0.755 100 G HN 2.169 nan 8.290 nan 0.000 0.565 101 G N -2.796 106.046 108.800 0.070 0.000 2.662 101 G HA2 0.272 4.232 3.960 -0.001 0.000 0.686 101 G HA3 0.272 4.232 3.960 -0.001 0.000 0.686 101 G C -0.647 174.176 174.900 -0.128 0.000 1.271 101 G CA -0.297 44.608 45.100 -0.325 0.000 0.816 101 G HN 0.781 nan 8.290 nan 0.000 0.608 102 T N 1.550 116.027 114.554 -0.128 0.000 2.971 102 T HA 0.546 4.895 4.350 -0.001 0.000 0.304 102 T C -0.197 174.544 174.700 0.070 0.000 1.038 102 T CA -0.585 61.533 62.100 0.030 0.000 1.007 102 T CB 1.812 70.749 68.868 0.116 0.000 1.055 102 T HN 0.664 nan 8.240 nan 0.000 0.451 103 Q N 1.913 121.749 119.800 0.060 0.000 2.279 103 Q HA 0.426 4.765 4.340 -0.001 0.000 0.256 103 Q C -0.894 175.176 176.000 0.117 0.000 0.937 103 Q CA -0.744 55.108 55.803 0.081 0.000 0.933 103 Q CB 1.480 30.246 28.738 0.047 0.000 1.189 103 Q HN 0.395 nan 8.270 nan 0.000 0.417 104 L N 3.574 124.909 121.223 0.186 0.000 2.255 104 L HA 0.307 4.647 4.340 -0.001 0.000 0.289 104 L C -0.430 176.508 176.870 0.113 0.000 1.046 104 L CA 0.448 55.387 54.840 0.165 0.000 0.816 104 L CB 1.118 43.353 42.059 0.294 0.000 1.197 104 L HN 0.536 nan 8.230 nan 0.000 0.427 105 T N 4.750 119.343 114.554 0.065 0.000 2.876 105 T HA 0.693 5.042 4.350 -0.001 0.000 0.277 105 T C -0.678 174.062 174.700 0.066 0.000 0.997 105 T CA -0.607 61.525 62.100 0.054 0.000 0.966 105 T CB 1.064 69.932 68.868 -0.000 0.000 1.312 105 T HN 0.415 nan 8.240 nan 0.000 0.598 106 L N 0.640 121.934 121.223 0.119 0.000 2.620 106 L HA 0.510 4.850 4.340 -0.001 0.000 0.261 106 L C 0.423 177.346 176.870 0.088 0.000 0.978 106 L CA -0.738 54.203 54.840 0.168 0.000 0.897 106 L CB 1.583 43.737 42.059 0.158 0.000 1.207 106 L HN 0.906 nan 8.230 nan 0.000 0.425 107 G N 1.817 110.660 108.800 0.071 0.000 3.899 107 G HA2 0.383 4.343 3.960 -0.001 0.000 0.293 107 G HA3 0.383 4.343 3.960 -0.001 0.000 0.293 107 G C -0.077 174.783 174.900 -0.066 0.000 1.054 107 G CA 0.154 45.260 45.100 0.009 0.000 0.846 107 G HN 0.494 nan 8.290 nan 0.000 0.525 108 Q N 0.208 119.910 119.800 -0.164 0.000 2.435 108 Q HA 0.328 4.667 4.340 -0.001 0.000 0.282 108 Q C -2.728 173.071 176.000 -0.335 0.000 1.020 108 Q CA -1.617 53.998 55.803 -0.313 0.000 0.820 108 Q CB 3.118 31.525 28.738 -0.552 0.000 1.436 108 Q HN 0.079 nan 8.270 nan 0.000 0.395 109 P HA 0.062 nan 4.420 nan 0.000 0.276 109 P C -1.186 176.015 177.300 -0.165 0.000 1.235 109 P CA -0.163 62.851 63.100 -0.143 0.000 0.772 109 P CB 0.471 32.122 31.700 -0.082 0.000 0.871 110 K N 1.793 122.185 120.400 -0.013 0.000 2.237 110 K HA 0.657 4.977 4.320 -0.001 0.000 0.270 110 K C -0.371 176.328 176.600 0.164 0.000 1.015 110 K CA -0.713 55.678 56.287 0.173 0.000 0.949 110 K CB 0.833 33.493 32.500 0.267 0.000 0.976 110 K HN 0.461 nan 8.250 nan 0.000 0.472 111 A N 1.352 124.328 122.820 0.260 0.000 2.532 111 A HA 0.756 5.075 4.320 -0.001 0.000 0.290 111 A C -1.327 176.433 177.584 0.294 0.000 1.143 111 A CA -0.837 51.326 52.037 0.209 0.000 0.728 111 A CB 1.678 20.764 19.000 0.144 0.000 1.317 111 A HN 0.910 nan 8.150 nan 0.000 0.414 112 A N 0.532 123.481 122.820 0.216 0.000 2.311 112 A HA 0.868 5.188 4.320 -0.001 0.000 0.334 112 A C -2.665 175.001 177.584 0.136 0.000 1.139 112 A CA -1.774 50.393 52.037 0.216 0.000 0.830 112 A CB 0.131 19.227 19.000 0.160 0.000 1.234 112 A HN 0.543 nan 8.150 nan 0.000 0.483 113 P HA 0.297 nan 4.420 nan 0.000 0.274 113 P C -0.484 176.840 177.300 0.039 0.000 1.264 113 P CA -0.128 62.975 63.100 0.004 0.000 0.795 113 P CB 0.508 32.111 31.700 -0.162 0.000 1.064 114 S N -0.612 115.109 115.700 0.036 0.000 2.356 114 S HA 0.235 4.705 4.470 -0.001 0.000 0.171 114 S C -0.701 173.906 174.600 0.011 0.000 1.399 114 S CA -0.540 57.678 58.200 0.030 0.000 1.225 114 S CB 0.126 63.360 63.200 0.056 0.000 1.271 114 S HN 0.084 nan 8.310 nan 0.000 0.427 115 V N 2.852 122.751 119.914 -0.025 0.000 2.555 115 V HA 0.409 4.529 4.120 -0.001 0.000 0.286 115 V C 0.399 176.472 176.094 -0.036 0.000 1.044 115 V CA 0.162 62.434 62.300 -0.046 0.000 1.026 115 V CB 1.141 32.911 31.823 -0.088 0.000 0.981 115 V HN 0.727 nan 8.190 nan 0.000 0.480 116 T N 6.394 120.939 114.554 -0.015 0.000 2.840 116 T HA 0.534 4.883 4.350 -0.001 0.000 0.287 116 T C -0.832 173.850 174.700 -0.030 0.000 0.991 116 T CA -0.340 61.733 62.100 -0.044 0.000 0.964 116 T CB 1.420 70.304 68.868 0.027 0.000 0.954 116 T HN 0.382 nan 8.240 nan 0.000 0.438 117 L N 4.312 125.457 121.223 -0.131 0.000 2.316 117 L HA 0.651 4.990 4.340 -0.001 0.000 0.280 117 L C -1.524 175.283 176.870 -0.104 0.000 1.006 117 L CA -0.657 54.169 54.840 -0.022 0.000 0.836 117 L CB 0.116 42.178 42.059 0.004 0.000 1.221 117 L HN 0.543 nan 8.230 nan 0.000 0.418 118 F N 6.771 126.760 119.950 0.065 0.000 2.404 118 F HA 0.633 5.159 4.527 -0.001 0.000 0.339 118 F C -1.782 174.038 175.800 0.034 0.000 1.105 118 F CA -1.505 56.524 58.000 0.048 0.000 1.087 118 F CB 1.128 40.148 39.000 0.032 0.000 1.143 118 F HN 0.421 nan 8.300 nan 0.000 0.491 119 P HA 0.309 nan 4.420 nan 0.000 0.283 119 P C -2.778 174.444 177.300 -0.130 0.000 1.271 119 P CA -2.348 60.752 63.100 -0.001 0.000 0.841 119 P CB 0.533 32.289 31.700 0.094 0.000 1.122 120 P HA -0.017 nan 4.420 nan 0.000 0.258 120 P C 0.480 177.658 177.300 -0.204 0.000 1.172 120 P CA 0.614 63.471 63.100 -0.404 0.000 0.762 120 P CB -0.182 31.057 31.700 -0.769 0.000 0.764 121 S N 1.810 117.442 115.700 -0.113 0.000 2.580 121 S HA 0.051 4.520 4.470 -0.001 0.000 0.266 121 S C 1.388 175.958 174.600 -0.049 0.000 1.354 121 S CA -0.127 58.044 58.200 -0.048 0.000 1.008 121 S CB 0.329 63.508 63.200 -0.035 0.000 0.898 121 S HN 0.341 nan 8.310 nan 0.000 0.555 122 S N 1.198 116.890 115.700 -0.013 0.000 2.370 122 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 122 S C 1.816 176.407 174.600 -0.015 0.000 1.033 122 S CA 1.614 59.812 58.200 -0.003 0.000 1.011 122 S CB -0.546 62.661 63.200 0.013 0.000 0.852 122 S HN 0.826 nan 8.310 nan 0.000 0.457 123 E N 0.979 121.166 120.200 -0.021 0.000 2.028 123 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 123 E C 2.199 178.777 176.600 -0.037 0.000 0.984 123 E CA 0.846 57.231 56.400 -0.024 0.000 0.800 123 E CB -0.203 29.482 29.700 -0.024 0.000 0.758 123 E HN 0.567 nan 8.360 nan 0.000 0.448 124 E N 1.144 121.311 120.200 -0.055 0.000 2.160 124 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 124 E C 2.121 178.677 176.600 -0.072 0.000 0.991 124 E CA 0.730 57.088 56.400 -0.071 0.000 0.810 124 E CB -0.009 29.633 29.700 -0.097 0.000 0.742 124 E HN 0.208 nan 8.360 nan 0.000 0.466 125 L N 0.392 121.572 121.223 -0.073 0.000 2.093 125 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 125 L C 2.725 179.582 176.870 -0.022 0.000 1.085 125 L CA 1.101 55.908 54.840 -0.055 0.000 0.755 125 L CB -0.289 41.744 42.059 -0.043 0.000 0.904 125 L HN 0.192 nan 8.230 nan 0.000 0.435 126 Q N 0.492 120.282 119.800 -0.016 0.000 2.291 126 Q HA -0.127 4.213 4.340 -0.001 0.000 0.206 126 Q C 1.798 177.791 176.000 -0.013 0.000 0.976 126 Q CA 1.589 57.387 55.803 -0.007 0.000 0.875 126 Q CB -0.117 28.617 28.738 -0.006 0.000 0.927 126 Q HN 0.429 nan 8.270 nan 0.000 0.450 127 A N -0.319 122.486 122.820 -0.024 0.000 2.251 127 A HA 0.161 4.480 4.320 -0.001 0.000 0.209 127 A C 0.520 178.088 177.584 -0.026 0.000 1.187 127 A CA 0.530 52.552 52.037 -0.026 0.000 0.823 127 A CB -0.269 18.710 19.000 -0.036 0.000 0.846 127 A HN 0.520 nan 8.150 nan 0.000 0.486 128 N N -1.000 117.687 118.700 -0.022 0.000 2.780 128 N HA -0.118 4.622 4.740 -0.001 0.000 0.248 128 N C -0.922 174.570 175.510 -0.030 0.000 1.102 128 N CA 0.989 54.029 53.050 -0.016 0.000 0.697 128 N CB -0.864 37.619 38.487 -0.008 0.000 1.028 128 N HN 0.450 nan 8.380 nan 0.000 0.554 129 K N -0.382 119.987 120.400 -0.053 0.000 2.482 129 K HA 0.897 5.217 4.320 -0.001 0.000 0.257 129 K C -0.929 175.598 176.600 -0.122 0.000 0.969 129 K CA -0.383 55.858 56.287 -0.077 0.000 0.842 129 K CB 1.998 34.450 32.500 -0.080 0.000 1.359 129 K HN 0.162 nan 8.250 nan 0.000 0.441 130 A N 0.814 123.542 122.820 -0.154 0.000 2.437 130 A HA 0.651 4.970 4.320 -0.001 0.000 0.293 130 A C -1.166 176.268 177.584 -0.251 0.000 1.038 130 A CA -0.523 51.360 52.037 -0.258 0.000 0.708 130 A CB 1.354 20.174 19.000 -0.300 0.000 1.251 130 A HN 0.454 nan 8.150 nan 0.000 0.409 131 T N 3.326 117.721 114.554 -0.265 0.000 3.050 131 T HA 0.440 4.790 4.350 -0.001 0.000 0.310 131 T C -0.508 174.090 174.700 -0.169 0.000 0.978 131 T CA -0.222 61.762 62.100 -0.193 0.000 1.013 131 T CB 0.443 69.244 68.868 -0.112 0.000 1.000 131 T HN 0.518 nan 8.240 nan 0.000 0.447 132 L N 2.938 124.046 121.223 -0.191 0.000 2.349 132 L HA 0.605 4.945 4.340 -0.001 0.000 0.275 132 L C -0.201 176.735 176.870 0.109 0.000 1.115 132 L CA -0.761 54.049 54.840 -0.050 0.000 0.820 132 L CB 0.953 42.990 42.059 -0.036 0.000 1.135 132 L HN 0.319 nan 8.230 nan 0.000 0.445 133 V N 2.711 122.767 119.914 0.236 0.000 2.340 133 V HA 0.149 4.268 4.120 -0.001 0.000 0.277 133 V C -0.183 176.066 176.094 0.258 0.000 1.017 133 V CA -0.571 61.852 62.300 0.206 0.000 0.820 133 V CB 1.454 33.371 31.823 0.156 0.000 1.028 133 V HN 0.888 nan 8.190 nan 0.000 0.436 134 c N 7.082 125.835 118.600 0.255 0.000 2.452 134 c HA 0.735 5.304 4.570 -0.001 0.000 0.379 134 c C -0.127 173.964 174.090 0.002 0.000 1.275 134 c CA -0.303 56.080 56.329 0.090 0.000 2.056 134 c CB -0.469 41.964 42.510 -0.127 0.000 2.506 134 c HN 0.827 nan 8.230 nan 0.000 0.560 135 L N 7.484 128.726 121.223 0.031 0.000 2.446 135 L HA 0.511 4.851 4.340 -0.001 0.000 0.268 135 L C -0.619 176.269 176.870 0.031 0.000 0.975 135 L CA -0.229 54.634 54.840 0.039 0.000 0.848 135 L CB 1.202 43.331 42.059 0.117 0.000 1.225 135 L HN 0.574 nan 8.230 nan 0.000 0.410 136 I N 2.318 122.900 120.570 0.019 0.000 2.336 136 I HA 0.595 4.765 4.170 -0.001 0.000 0.292 136 I C 0.232 176.456 176.117 0.179 0.000 0.991 136 I CA -0.211 61.102 61.300 0.021 0.000 1.227 136 I CB 1.733 39.656 38.000 -0.128 0.000 1.366 136 I HN 0.591 nan 8.210 nan 0.000 0.466 137 S N 2.810 118.633 115.700 0.205 0.000 2.618 137 S HA 0.433 4.902 4.470 -0.001 0.000 0.277 137 S C -0.752 173.999 174.600 0.251 0.000 1.138 137 S CA -0.853 57.489 58.200 0.236 0.000 0.844 137 S CB 1.996 65.272 63.200 0.126 0.000 1.127 137 S HN 0.764 nan 8.310 nan 0.000 0.474 138 D N 0.871 121.361 120.400 0.151 0.000 2.812 138 D HA -0.137 4.503 4.640 -0.001 0.000 0.237 138 D C -0.560 175.850 176.300 0.182 0.000 1.162 138 D CA 1.405 55.467 54.000 0.103 0.000 0.740 138 D CB -1.448 39.403 40.800 0.085 0.000 1.000 138 D HN 0.597 nan 8.370 nan 0.000 0.416 139 F N -1.099 118.884 119.950 0.054 0.000 2.640 139 F HA 0.800 5.327 4.527 -0.001 0.000 0.324 139 F C -1.107 174.763 175.800 0.117 0.000 1.077 139 F CA -1.320 56.668 58.000 -0.019 0.000 0.965 139 F CB 1.757 40.576 39.000 -0.301 0.000 1.351 139 F HN -0.070 nan 8.300 nan 0.000 0.487 140 Y N 1.683 122.048 120.300 0.108 0.000 2.424 140 Y HA 0.469 5.018 4.550 -0.001 0.000 0.323 140 Y C -2.989 173.048 175.900 0.229 0.000 1.174 140 Y CA -1.821 56.308 58.100 0.049 0.000 1.060 140 Y CB 2.405 40.888 38.460 0.037 0.000 1.314 140 Y HN 0.553 nan 8.280 nan 0.000 0.439 141 P HA 0.249 nan 4.420 nan 0.000 0.282 141 P C -0.220 176.753 177.300 -0.545 0.000 1.287 141 P CA -0.306 62.214 63.100 -0.967 0.000 0.792 141 P CB 0.969 32.200 31.700 -0.781 0.000 1.163 142 G N -0.456 107.679 108.800 -1.108 0.000 2.778 142 G HA2 0.409 4.368 3.960 -0.001 0.000 0.287 142 G HA3 0.409 4.368 3.960 -0.001 0.000 0.287 142 G C -0.079 174.777 174.900 -0.074 0.000 0.747 142 G CA -0.047 44.674 45.100 -0.632 0.000 1.961 142 G HN 0.643 nan 8.290 nan 0.000 0.539 143 A N 2.115 125.026 122.820 0.152 0.000 2.741 143 A HA 0.593 4.912 4.320 -0.001 0.000 0.298 143 A C -0.189 177.453 177.584 0.096 0.000 1.153 143 A CA -0.284 51.809 52.037 0.093 0.000 0.816 143 A CB 0.584 19.606 19.000 0.036 0.000 1.396 143 A HN 1.381 nan 8.150 nan 0.000 0.407 144 V N -1.195 118.714 119.914 -0.008 0.000 3.204 144 V HA 1.012 5.131 4.120 -0.001 0.000 0.316 144 V C -0.199 175.858 176.094 -0.062 0.000 1.160 144 V CA -0.795 61.434 62.300 -0.117 0.000 1.044 144 V CB 1.741 33.341 31.823 -0.373 0.000 1.136 144 V HN 0.663 nan 8.190 nan 0.000 0.455 145 T N 0.715 115.219 114.554 -0.084 0.000 3.335 145 T HA 0.515 4.865 4.350 -0.001 0.000 0.321 145 T C -0.877 173.775 174.700 -0.080 0.000 0.960 145 T CA -0.283 61.785 62.100 -0.053 0.000 1.034 145 T CB 1.196 70.044 68.868 -0.032 0.000 1.040 145 T HN 0.757 nan 8.240 nan 0.000 0.454 146 V N 2.217 122.090 119.914 -0.067 0.000 2.532 146 V HA 0.942 5.061 4.120 -0.001 0.000 0.295 146 V C 0.102 176.154 176.094 -0.070 0.000 1.041 146 V CA -0.788 61.440 62.300 -0.121 0.000 0.926 146 V CB 1.497 33.248 31.823 -0.120 0.000 0.992 146 V HN 1.061 nan 8.190 nan 0.000 0.457 147 A N 3.771 126.500 122.820 -0.152 0.000 2.442 147 A HA 0.692 5.012 4.320 -0.001 0.000 0.284 147 A C -1.495 176.040 177.584 -0.083 0.000 1.058 147 A CA -0.600 51.420 52.037 -0.029 0.000 0.738 147 A CB 0.660 19.658 19.000 -0.003 0.000 1.242 147 A HN 0.732 nan 8.150 nan 0.000 0.421 148 W N 1.760 123.078 121.300 0.031 0.000 2.313 148 W HA 0.662 5.321 4.660 -0.001 0.000 0.328 148 W C 0.447 176.994 176.519 0.048 0.000 1.197 148 W CA -0.030 57.347 57.345 0.053 0.000 1.235 148 W CB 1.156 30.661 29.460 0.075 0.000 1.158 148 W HN 0.543 nan 8.180 nan 0.000 0.578 149 K N 1.590 122.152 120.400 0.270 0.000 2.525 149 K HA 0.672 4.991 4.320 -0.001 0.000 0.254 149 K C -1.221 175.427 176.600 0.080 0.000 0.934 149 K CA -1.027 55.345 56.287 0.141 0.000 0.802 149 K CB 2.198 34.737 32.500 0.066 0.000 1.295 149 K HN 0.452 nan 8.250 nan 0.000 0.433 150 A N 2.762 125.553 122.820 -0.047 0.000 2.267 150 A HA 0.410 4.730 4.320 -0.001 0.000 0.315 150 A C -0.762 176.722 177.584 -0.166 0.000 1.297 150 A CA -0.312 51.524 52.037 -0.334 0.000 0.865 150 A CB 0.142 18.692 19.000 -0.750 0.000 1.165 150 A HN 0.855 nan 8.150 nan 0.000 0.513 151 D N 2.578 122.893 120.400 -0.142 0.000 2.812 151 D HA -0.178 4.461 4.640 -0.001 0.000 0.237 151 D C 1.024 177.309 176.300 -0.024 0.000 1.162 151 D CA 1.689 55.654 54.000 -0.058 0.000 0.740 151 D CB -1.539 39.249 40.800 -0.020 0.000 1.000 151 D HN 0.897 nan 8.370 nan 0.000 0.416 152 S N -2.406 113.282 115.700 -0.020 0.000 1.476 152 S HA -0.321 4.149 4.470 -0.001 0.000 0.242 152 S C 0.714 175.318 174.600 0.006 0.000 0.711 152 S CA 1.638 59.834 58.200 -0.006 0.000 1.268 152 S CB -0.825 62.372 63.200 -0.006 0.000 1.523 152 S HN 0.768 nan 8.310 nan 0.000 0.510 153 S N 5.018 120.725 115.700 0.012 0.000 2.549 153 S HA 0.365 4.834 4.470 -0.001 0.000 0.286 153 S C -2.367 172.254 174.600 0.034 0.000 1.314 153 S CA -0.973 57.242 58.200 0.025 0.000 1.062 153 S CB 0.399 63.621 63.200 0.037 0.000 0.865 153 S HN 0.194 nan 8.310 nan 0.000 0.498 154 P HA 0.222 nan 4.420 nan 0.000 0.271 154 P C -1.308 176.037 177.300 0.075 0.000 1.233 154 P CA -0.335 62.801 63.100 0.060 0.000 0.789 154 P CB 0.451 32.182 31.700 0.052 0.000 0.951 155 V N 2.345 122.324 119.914 0.108 0.000 2.655 155 V HA 0.244 4.363 4.120 -0.001 0.000 0.301 155 V C 0.527 176.693 176.094 0.120 0.000 1.082 155 V CA -0.254 62.112 62.300 0.111 0.000 0.899 155 V CB 1.757 33.664 31.823 0.139 0.000 1.014 155 V HN 0.548 nan 8.190 nan 0.000 0.429 156 K N 2.466 122.913 120.400 0.080 0.000 2.403 156 K HA 0.424 4.743 4.320 -0.001 0.000 0.199 156 K C 0.999 177.620 176.600 0.035 0.000 1.199 156 K CA 0.543 56.873 56.287 0.070 0.000 0.924 156 K CB 0.928 33.466 32.500 0.063 0.000 1.137 156 K HN 0.730 nan 8.250 nan 0.000 0.510 157 A N 1.602 124.438 122.820 0.026 0.000 2.540 157 A HA 0.331 4.650 4.320 -0.001 0.000 0.264 157 A C 0.673 178.245 177.584 -0.021 0.000 1.080 157 A CA 1.166 53.208 52.037 0.009 0.000 0.776 157 A CB -1.018 17.992 19.000 0.017 0.000 1.011 157 A HN 0.546 nan 8.150 nan 0.000 0.514 158 G N 1.459 110.241 108.800 -0.030 0.000 2.545 158 G HA2 0.089 4.048 3.960 -0.001 0.000 0.279 158 G HA3 0.089 4.048 3.960 -0.001 0.000 0.279 158 G C -0.355 174.478 174.900 -0.112 0.000 1.131 158 G CA -0.068 44.995 45.100 -0.062 0.000 1.100 158 G HN 1.515 nan 8.290 nan 0.000 0.525 159 V N 0.398 120.268 119.914 -0.074 0.000 2.962 159 V HA 0.909 5.028 4.120 -0.001 0.000 0.313 159 V C -0.374 175.725 176.094 0.008 0.000 1.099 159 V CA -1.033 61.212 62.300 -0.093 0.000 0.971 159 V CB 2.191 33.989 31.823 -0.042 0.000 1.028 159 V HN 0.443 nan 8.190 nan 0.000 0.430 160 E N 0.917 121.155 120.200 0.064 0.000 2.383 160 E HA 0.725 5.074 4.350 -0.001 0.000 0.275 160 E C -1.360 175.365 176.600 0.209 0.000 0.918 160 E CA -0.536 55.944 56.400 0.135 0.000 0.764 160 E CB 2.573 32.355 29.700 0.137 0.000 1.252 160 E HN 0.711 nan 8.360 nan 0.000 0.449 161 T N 0.654 115.316 114.554 0.180 0.000 3.041 161 T HA 0.339 4.689 4.350 -0.001 0.000 0.321 161 T C -0.031 174.752 174.700 0.138 0.000 1.184 161 T CA -0.785 61.412 62.100 0.162 0.000 1.050 161 T CB 1.626 70.579 68.868 0.143 0.000 1.159 161 T HN 0.582 nan 8.240 nan 0.000 0.469 162 T N 0.253 114.888 114.554 0.134 0.000 2.771 162 T HA 0.604 4.954 4.350 -0.001 0.000 0.290 162 T C 0.081 174.847 174.700 0.110 0.000 1.005 162 T CA -0.438 61.736 62.100 0.123 0.000 0.944 162 T CB 0.702 69.648 68.868 0.130 0.000 1.147 162 T HN 0.439 nan 8.240 nan 0.000 0.534 163 T N 2.508 117.127 114.554 0.108 0.000 2.823 163 T HA 0.523 4.873 4.350 -0.001 0.000 0.279 163 T C -2.567 172.224 174.700 0.151 0.000 0.998 163 T CA -0.904 61.267 62.100 0.119 0.000 0.994 163 T CB 1.072 69.999 68.868 0.099 0.000 0.960 163 T HN 0.524 nan 8.240 nan 0.000 0.448 164 P HA 0.054 nan 4.420 nan 0.000 0.259 164 P C -0.780 176.651 177.300 0.218 0.000 1.163 164 P CA 0.133 63.430 63.100 0.328 0.000 0.760 164 P CB 0.122 32.085 31.700 0.439 0.000 0.762 165 S N 2.160 117.893 115.700 0.056 0.000 2.561 165 S HA 0.372 4.842 4.470 -0.001 0.000 0.303 165 S C -0.434 173.921 174.600 -0.409 0.000 1.110 165 S CA -1.177 56.944 58.200 -0.131 0.000 1.034 165 S CB 1.430 64.599 63.200 -0.053 0.000 1.010 165 S HN 0.320 nan 8.310 nan 0.000 0.482 166 K N 2.801 122.811 120.400 -0.651 0.000 2.453 166 K HA 0.040 4.359 4.320 -0.001 0.000 0.280 166 K C 0.484 176.872 176.600 -0.352 0.000 1.045 166 K CA 0.187 56.025 56.287 -0.748 0.000 1.059 166 K CB 0.333 32.484 32.500 -0.582 0.000 0.901 166 K HN 0.728 nan 8.250 nan 0.000 0.475 167 Q N 1.295 120.924 119.800 -0.286 0.000 2.306 167 Q HA -0.002 4.338 4.340 -0.001 0.000 0.175 167 Q C 1.152 177.087 176.000 -0.107 0.000 1.107 167 Q CA -0.187 55.527 55.803 -0.149 0.000 1.170 167 Q CB 0.227 28.902 28.738 -0.105 0.000 1.376 167 Q HN 0.713 nan 8.270 nan 0.000 0.618 168 S N 0.392 116.052 115.700 -0.066 0.000 2.395 168 S HA -0.090 4.380 4.470 -0.001 0.000 0.225 168 S C 1.089 175.665 174.600 -0.040 0.000 1.027 168 S CA 1.288 59.460 58.200 -0.047 0.000 0.965 168 S CB -0.265 62.917 63.200 -0.031 0.000 0.812 168 S HN 0.638 nan 8.310 nan 0.000 0.482 169 N N 1.030 119.707 118.700 -0.037 0.000 2.362 169 N HA 0.168 4.907 4.740 -0.001 0.000 0.211 169 N C 0.038 175.532 175.510 -0.026 0.000 1.170 169 N CA 0.426 53.460 53.050 -0.026 0.000 0.828 169 N CB -1.078 37.400 38.487 -0.017 0.000 1.034 169 N HN 0.467 nan 8.380 nan 0.000 0.475 170 N N -1.572 117.102 118.700 -0.044 0.000 2.961 170 N HA -0.230 4.509 4.740 -0.001 0.000 0.223 170 N C -0.645 174.875 175.510 0.017 0.000 0.866 170 N CA 1.539 54.572 53.050 -0.028 0.000 1.030 170 N CB -0.827 37.666 38.487 0.011 0.000 1.037 170 N HN 0.443 nan 8.380 nan 0.000 0.608 171 K N -0.310 120.094 120.400 0.006 0.000 2.132 171 K HA 0.282 4.601 4.320 -0.001 0.000 0.240 171 K C -0.123 176.415 176.600 -0.103 0.000 1.036 171 K CA 0.078 56.404 56.287 0.065 0.000 0.888 171 K CB 0.327 32.842 32.500 0.024 0.000 1.071 171 K HN 0.074 nan 8.250 nan 0.000 0.502 172 Y N -0.961 119.065 120.300 -0.457 0.000 2.596 172 Y HA 0.576 5.125 4.550 -0.001 0.000 0.326 172 Y C 0.105 175.581 175.900 -0.707 0.000 1.167 172 Y CA -0.686 56.971 58.100 -0.738 0.000 1.246 172 Y CB 2.055 39.780 38.460 -1.225 0.000 1.347 172 Y HN 0.631 nan 8.280 nan 0.000 0.515 173 A N 0.237 122.954 122.820 -0.172 0.000 2.586 173 A HA 0.923 5.242 4.320 -0.001 0.000 0.290 173 A C -1.776 176.019 177.584 0.353 0.000 1.086 173 A CA -0.078 52.105 52.037 0.243 0.000 0.665 173 A CB 1.092 20.144 19.000 0.087 0.000 1.279 173 A HN 1.095 nan 8.150 nan 0.000 0.423 174 A N -0.483 122.507 122.820 0.284 0.000 2.557 174 A HA 0.944 5.263 4.320 -0.001 0.000 0.292 174 A C -0.636 176.991 177.584 0.072 0.000 1.139 174 A CA 0.032 52.175 52.037 0.176 0.000 0.665 174 A CB 0.951 20.054 19.000 0.171 0.000 1.285 174 A HN 1.774 nan 8.150 nan 0.000 0.433 175 S N -0.564 115.152 115.700 0.026 0.000 2.556 175 S HA 0.823 5.292 4.470 -0.001 0.000 0.271 175 S C -0.961 173.566 174.600 -0.123 0.000 1.135 175 S CA -0.300 57.839 58.200 -0.101 0.000 0.858 175 S CB 1.733 64.868 63.200 -0.109 0.000 1.114 175 S HN 1.548 nan 8.310 nan 0.000 0.468 176 S N 1.544 117.089 115.700 -0.258 0.000 2.706 176 S HA 0.588 5.058 4.470 -0.001 0.000 0.270 176 S C -2.058 172.552 174.600 0.016 0.000 1.163 176 S CA -0.505 57.703 58.200 0.015 0.000 1.042 176 S CB 0.205 63.567 63.200 0.270 0.000 1.079 176 S HN 0.536 nan 8.310 nan 0.000 0.474 177 Y N 3.344 123.743 120.300 0.166 0.000 2.360 177 Y HA 0.713 5.262 4.550 -0.001 0.000 0.337 177 Y C -0.103 175.591 175.900 -0.344 0.000 1.039 177 Y CA -1.087 56.991 58.100 -0.036 0.000 1.109 177 Y CB 1.346 39.773 38.460 -0.054 0.000 1.201 177 Y HN 0.556 nan 8.280 nan 0.000 0.458 178 L N 2.418 123.331 121.223 -0.517 0.000 2.333 178 L HA 0.621 4.960 4.340 -0.001 0.000 0.280 178 L C -0.697 175.938 176.870 -0.391 0.000 1.004 178 L CA -0.281 54.123 54.840 -0.726 0.000 0.820 178 L CB 1.542 42.763 42.059 -1.397 0.000 1.247 178 L HN 0.555 nan 8.230 nan 0.000 0.416 179 S N 5.846 121.382 115.700 -0.273 0.000 2.462 179 S HA 0.836 5.305 4.470 -0.001 0.000 0.294 179 S C -0.562 173.936 174.600 -0.170 0.000 1.144 179 S CA -0.469 57.616 58.200 -0.191 0.000 1.088 179 S CB 0.870 63.989 63.200 -0.134 0.000 1.009 179 S HN 0.565 nan 8.310 nan 0.000 0.484 180 L N 1.667 122.798 121.223 -0.153 0.000 2.409 180 L HA 0.591 4.930 4.340 -0.001 0.000 0.255 180 L C 0.085 176.925 176.870 -0.050 0.000 1.027 180 L CA -1.018 53.767 54.840 -0.092 0.000 0.834 180 L CB 2.441 44.433 42.059 -0.112 0.000 1.426 180 L HN 0.649 nan 8.230 nan 0.000 0.411 181 T N -3.123 111.437 114.554 0.010 0.000 2.882 181 T HA 0.339 4.689 4.350 -0.001 0.000 0.287 181 T C -2.142 172.611 174.700 0.089 0.000 0.992 181 T CA -1.889 60.228 62.100 0.029 0.000 1.076 181 T CB 1.608 70.499 68.868 0.038 0.000 0.961 181 T HN 0.285 nan 8.240 nan 0.000 0.490 182 P HA -0.144 nan 4.420 nan 0.000 0.217 182 P C 1.142 178.568 177.300 0.210 0.000 1.148 182 P CA 1.117 64.316 63.100 0.164 0.000 0.834 182 P CB 0.111 31.873 31.700 0.102 0.000 0.783 183 E N -0.583 119.702 120.200 0.141 0.000 2.077 183 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 183 E C 2.140 178.838 176.600 0.163 0.000 0.989 183 E CA 1.245 57.720 56.400 0.125 0.000 0.800 183 E CB -0.765 28.987 29.700 0.086 0.000 0.746 183 E HN 0.417 nan 8.360 nan 0.000 0.452 184 Q N -0.623 119.296 119.800 0.197 0.000 2.119 184 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 184 Q C 1.902 178.139 176.000 0.395 0.000 0.972 184 Q CA 0.988 56.962 55.803 0.285 0.000 0.847 184 Q CB -0.322 28.559 28.738 0.240 0.000 0.903 184 Q HN 0.497 nan 8.270 nan 0.000 0.433 185 W N 1.969 123.345 121.300 0.126 0.000 2.425 185 W HA -0.143 4.517 4.660 -0.000 0.000 0.277 185 W C 0.891 177.527 176.519 0.194 0.000 1.231 185 W CA 1.037 58.449 57.345 0.111 0.000 1.248 185 W CB 0.214 29.665 29.460 -0.014 0.000 1.117 185 W HN 0.069 nan 8.180 nan 0.000 0.568 186 K N 0.270 120.707 120.400 0.062 0.000 2.128 186 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 186 K C 2.476 179.049 176.600 -0.045 0.000 1.050 186 K CA 1.429 57.675 56.287 -0.068 0.000 0.966 186 K CB -0.365 32.155 32.500 0.034 0.000 0.759 186 K HN 0.007 nan 8.250 nan 0.000 0.454 187 S N 1.059 116.780 115.700 0.035 0.000 2.359 187 S HA -0.176 4.294 4.470 -0.001 0.000 0.222 187 S C 1.110 175.647 174.600 -0.106 0.000 1.038 187 S CA 0.821 59.001 58.200 -0.035 0.000 1.051 187 S CB -0.966 62.213 63.200 -0.034 0.000 0.944 187 S HN 0.229 nan 8.310 nan 0.000 0.433 188 H N 1.136 120.180 119.070 -0.044 0.000 2.745 188 H HA 0.269 4.825 4.556 -0.001 0.000 0.373 188 H C 1.319 176.534 175.328 -0.188 0.000 1.226 188 H CA 0.260 56.222 56.048 -0.143 0.000 1.435 188 H CB 0.457 30.043 29.762 -0.293 0.000 1.461 188 H HN 0.363 nan 8.280 nan 0.000 0.616 189 R N 0.193 120.641 120.500 -0.086 0.000 2.254 189 R HA 0.076 4.416 4.340 -0.001 0.000 0.193 189 R C -0.034 176.195 176.300 -0.119 0.000 0.929 189 R CA 0.372 56.404 56.100 -0.112 0.000 1.038 189 R CB 0.554 30.802 30.300 -0.087 0.000 1.009 189 R HN 0.593 nan 8.270 nan 0.000 0.512 190 S N -0.950 114.662 115.700 -0.146 0.000 2.556 190 S HA 0.408 4.877 4.470 -0.001 0.000 0.280 190 S C -1.431 173.078 174.600 -0.152 0.000 1.141 190 S CA -1.024 57.134 58.200 -0.071 0.000 0.883 190 S CB 0.889 64.072 63.200 -0.029 0.000 1.103 190 S HN 0.054 nan 8.310 nan 0.000 0.453 191 Y N 1.271 121.627 120.300 0.094 0.000 2.509 191 Y HA 0.781 5.331 4.550 -0.001 0.000 0.341 191 Y C 0.479 176.486 175.900 0.178 0.000 1.038 191 Y CA -0.362 57.841 58.100 0.171 0.000 1.089 191 Y CB 2.514 41.148 38.460 0.288 0.000 1.241 191 Y HN 1.001 nan 8.280 nan 0.000 0.468 192 S N 0.178 116.069 115.700 0.319 0.000 2.575 192 S HA 0.432 4.901 4.470 -0.001 0.000 0.278 192 S C -1.317 173.284 174.600 0.002 0.000 1.139 192 S CA -0.853 57.431 58.200 0.140 0.000 0.954 192 S CB 0.919 64.150 63.200 0.051 0.000 1.054 192 S HN 0.824 nan 8.310 nan 0.000 0.483 193 c N 3.732 122.195 118.600 -0.228 0.000 2.285 193 c HA 0.653 5.222 4.570 -0.001 0.000 0.335 193 c C -0.037 173.807 174.090 -0.409 0.000 1.267 193 c CA 0.013 55.936 56.329 -0.676 0.000 1.762 193 c CB -0.167 41.836 42.510 -0.845 0.000 2.365 193 c HN 0.993 nan 8.230 nan 0.000 0.527 194 Q N 5.326 124.883 119.800 -0.405 0.000 2.339 194 Q HA 0.608 4.947 4.340 -0.001 0.000 0.268 194 Q C -1.541 174.324 176.000 -0.226 0.000 1.027 194 Q CA -0.410 55.252 55.803 -0.236 0.000 0.759 194 Q CB 1.480 30.130 28.738 -0.148 0.000 1.244 194 Q HN 0.703 nan 8.270 nan 0.000 0.464 195 V N 3.169 122.968 119.914 -0.191 0.000 2.532 195 V HA 0.493 4.612 4.120 -0.001 0.000 0.295 195 V C -0.162 175.863 176.094 -0.114 0.000 1.041 195 V CA -0.407 61.788 62.300 -0.174 0.000 0.926 195 V CB 1.911 33.612 31.823 -0.202 0.000 0.992 195 V HN 0.820 nan 8.190 nan 0.000 0.457 196 T N 3.974 118.471 114.554 -0.095 0.000 2.864 196 T HA 0.337 4.686 4.350 -0.001 0.000 0.310 196 T C -0.592 174.101 174.700 -0.011 0.000 1.040 196 T CA -0.218 61.852 62.100 -0.051 0.000 0.977 196 T CB -0.086 68.754 68.868 -0.047 0.000 0.976 196 T HN 0.773 nan 8.240 nan 0.000 0.459 197 H N 3.382 122.382 119.070 -0.117 0.000 2.786 197 H HA 0.205 4.760 4.556 -0.001 0.000 0.284 197 H C -0.494 174.800 175.328 -0.057 0.000 1.104 197 H CA -0.436 55.546 56.048 -0.111 0.000 1.339 197 H CB 0.373 30.046 29.762 -0.148 0.000 1.427 197 H HN 0.805 nan 8.280 nan 0.000 0.497 198 E N 3.537 123.570 120.200 -0.280 0.000 2.393 198 E HA -0.261 4.089 4.350 -0.001 0.000 0.169 198 E C 1.010 177.510 176.600 -0.168 0.000 1.591 198 E CA 0.635 56.873 56.400 -0.270 0.000 0.661 198 E CB -1.211 28.230 29.700 -0.432 0.000 1.097 198 E HN 1.198 nan 8.360 nan 0.000 0.356 199 G N 0.118 108.859 108.800 -0.099 0.000 2.550 199 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.233 199 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.233 199 G C 0.577 175.447 174.900 -0.051 0.000 1.170 199 G CA 0.327 45.388 45.100 -0.065 0.000 0.693 199 G HN 0.545 nan 8.290 nan 0.000 0.512 200 S N 0.543 116.210 115.700 -0.055 0.000 2.593 200 S HA 0.572 5.042 4.470 -0.001 0.000 0.269 200 S C 0.205 174.790 174.600 -0.024 0.000 1.334 200 S CA 0.857 59.041 58.200 -0.027 0.000 1.015 200 S CB 1.414 64.611 63.200 -0.005 0.000 0.912 200 S HN 0.647 nan 8.310 nan 0.000 0.541 201 T N 1.897 116.436 114.554 -0.024 0.000 3.296 201 T HA 0.239 4.588 4.350 -0.001 0.000 0.333 201 T C -0.476 174.200 174.700 -0.041 0.000 1.280 201 T CA -0.442 61.636 62.100 -0.037 0.000 1.558 201 T CB 0.226 69.071 68.868 -0.039 0.000 0.929 201 T HN 0.325 nan 8.240 nan 0.000 0.596 202 V N 2.598 122.485 119.914 -0.044 0.000 2.637 202 V HA 0.430 4.550 4.120 -0.001 0.000 0.296 202 V C 0.463 176.513 176.094 -0.073 0.000 1.046 202 V CA -0.231 62.040 62.300 -0.049 0.000 1.066 202 V CB 1.182 32.978 31.823 -0.044 0.000 0.968 202 V HN 0.780 nan 8.190 nan 0.000 0.483 203 E N 3.978 124.139 120.200 -0.065 0.000 2.290 203 E HA 0.518 4.867 4.350 -0.001 0.000 0.274 203 E C -1.434 175.127 176.600 -0.066 0.000 0.889 203 E CA -0.922 55.431 56.400 -0.079 0.000 0.760 203 E CB 1.636 31.296 29.700 -0.067 0.000 1.206 203 E HN 0.504 nan 8.360 nan 0.000 0.419 204 K N 1.923 122.276 120.400 -0.079 0.000 2.340 204 K HA 0.625 4.945 4.320 -0.001 0.000 0.244 204 K C -1.008 175.573 176.600 -0.032 0.000 0.973 204 K CA -0.823 55.431 56.287 -0.055 0.000 0.828 204 K CB 2.123 34.584 32.500 -0.065 0.000 1.226 204 K HN 0.605 nan 8.250 nan 0.000 0.437 205 T N 0.045 114.601 114.554 0.004 0.000 2.923 205 T HA 0.516 4.865 4.350 -0.001 0.000 0.311 205 T C -1.041 173.709 174.700 0.084 0.000 1.183 205 T CA -0.813 61.319 62.100 0.053 0.000 1.020 205 T CB 1.787 70.679 68.868 0.040 0.000 1.165 205 T HN 0.408 nan 8.240 nan 0.000 0.482 206 V N -0.681 119.329 119.914 0.161 0.000 2.841 206 V HA 1.051 5.171 4.120 -0.001 0.000 0.310 206 V C -0.684 175.550 176.094 0.232 0.000 1.090 206 V CA -1.108 61.309 62.300 0.194 0.000 0.930 206 V CB 1.348 33.319 31.823 0.246 0.000 1.014 206 V HN 1.211 nan 8.190 nan 0.000 0.425 207 A N 4.082 126.997 122.820 0.158 0.000 2.380 207 A HA 1.046 5.365 4.320 -0.001 0.000 0.315 207 A C -2.259 175.338 177.584 0.022 0.000 1.101 207 A CA -1.650 50.416 52.037 0.047 0.000 0.771 207 A CB 0.684 19.686 19.000 0.003 0.000 1.287 207 A HN 0.897 nan 8.150 nan 0.000 0.436 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.982 63.100 -0.197 0.000 0.800 208 P CB 0.000 31.411 31.700 -0.482 0.000 0.726