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 2zx2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.406 177.584 -0.296 0.000 1.274 1 A CA 0.000 51.781 52.037 -0.426 0.000 0.836 1 A CB 0.000 18.518 19.000 -0.803 0.000 0.831 2 I N 1.305 121.826 120.570 -0.081 0.000 2.465 2 I HA 0.584 4.755 4.170 0.002 0.000 0.291 2 I C 0.185 176.392 176.117 0.149 0.000 1.014 2 I CA -0.623 60.714 61.300 0.062 0.000 1.093 2 I CB 2.221 40.242 38.000 0.035 0.000 1.267 2 I HN 0.585 nan 8.210 nan 0.000 0.431 3 S N 7.279 123.109 115.700 0.215 0.000 2.498 3 S HA 0.634 5.105 4.470 0.002 0.000 0.317 3 S C -0.843 173.831 174.600 0.123 0.000 1.090 3 S CA -0.600 57.707 58.200 0.179 0.000 1.089 3 S CB 0.630 63.944 63.200 0.190 0.000 0.997 3 S HN 0.371 nan 8.310 nan 0.000 0.470 4 I N 4.761 125.386 120.570 0.091 0.000 2.389 4 I HA 0.376 4.547 4.170 0.002 0.000 0.288 4 I C -0.234 175.929 176.117 0.077 0.000 0.999 4 I CA -0.325 61.022 61.300 0.078 0.000 1.129 4 I CB 1.254 39.264 38.000 0.016 0.000 1.288 4 I HN 0.570 nan 8.210 nan 0.000 0.444 5 T N 4.815 119.436 114.554 0.111 0.000 2.840 5 T HA 0.342 4.693 4.350 0.002 0.000 0.287 5 T C -0.132 174.647 174.700 0.132 0.000 0.991 5 T CA -0.316 61.849 62.100 0.109 0.000 0.964 5 T CB 1.259 70.195 68.868 0.113 0.000 0.954 5 T HN 0.523 nan 8.240 nan 0.000 0.438 6 c N 2.659 121.326 118.600 0.111 0.000 2.605 6 c HA 0.287 4.858 4.570 0.002 0.000 0.404 6 c C 1.274 175.411 174.090 0.078 0.000 1.284 6 c CA -0.763 55.629 56.329 0.106 0.000 2.199 6 c CB -0.409 42.218 42.510 0.195 0.000 2.647 6 c HN 0.911 nan 8.230 nan 0.000 0.604 7 E N 0.660 120.791 120.200 -0.114 0.000 2.558 7 E HA 0.273 4.624 4.350 0.002 0.000 0.255 7 E C 1.209 177.892 176.600 0.138 0.000 0.968 7 E CA 1.135 57.520 56.400 -0.025 0.000 0.939 7 E CB -0.065 29.460 29.700 -0.290 0.000 0.921 7 E HN 1.049 nan 8.360 nan 0.000 0.477 8 G N 2.761 111.652 108.800 0.151 0.000 2.218 8 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 8 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 8 G C 0.268 175.234 174.900 0.110 0.000 0.994 8 G CA 0.192 45.378 45.100 0.143 0.000 0.637 8 G HN 0.687 nan 8.290 nan 0.000 0.505 9 S N -0.358 115.408 115.700 0.111 0.000 2.748 9 S HA 0.699 5.171 4.470 0.002 0.000 0.299 9 S C -1.294 173.353 174.600 0.078 0.000 1.119 9 S CA -0.230 58.022 58.200 0.087 0.000 0.997 9 S CB 1.430 64.683 63.200 0.088 0.000 1.223 9 S HN 0.210 nan 8.310 nan 0.000 0.541 10 D N 0.897 121.335 120.400 0.063 0.000 2.481 10 D HA 0.553 5.194 4.640 0.002 0.000 0.244 10 D C -0.863 175.469 176.300 0.055 0.000 1.057 10 D CA -0.253 53.780 54.000 0.054 0.000 0.848 10 D CB 1.882 42.702 40.800 0.033 0.000 1.388 10 D HN 0.628 nan 8.370 nan 0.000 0.475 11 A N 1.639 124.492 122.820 0.056 0.000 2.331 11 A HA 0.490 4.811 4.320 0.002 0.000 0.283 11 A C -0.683 176.907 177.584 0.011 0.000 1.142 11 A CA -0.385 51.678 52.037 0.043 0.000 0.812 11 A CB 0.454 19.486 19.000 0.052 0.000 1.074 11 A HN 0.388 nan 8.150 nan 0.000 0.497 12 L N 3.924 125.151 121.223 0.006 0.000 2.345 12 L HA 0.561 4.902 4.340 0.002 0.000 0.274 12 L C -1.148 175.702 176.870 -0.034 0.000 0.999 12 L CA -0.061 54.773 54.840 -0.010 0.000 0.849 12 L CB 0.924 42.991 42.059 0.013 0.000 1.220 12 L HN 0.612 nan 8.230 nan 0.000 0.422 13 L N 5.027 126.181 121.223 -0.115 0.000 2.307 13 L HA 0.632 4.973 4.340 0.002 0.000 0.284 13 L C -0.486 176.327 176.870 -0.094 0.000 1.023 13 L CA -0.565 54.129 54.840 -0.244 0.000 0.810 13 L CB 1.722 43.420 42.059 -0.601 0.000 1.231 13 L HN 0.617 nan 8.230 nan 0.000 0.423 14 Q N 2.380 122.205 119.800 0.042 0.000 2.315 14 Q HA 0.492 4.833 4.340 0.002 0.000 0.273 14 Q C -1.631 174.462 176.000 0.155 0.000 1.053 14 Q CA -0.560 55.291 55.803 0.081 0.000 0.817 14 Q CB 3.121 31.901 28.738 0.070 0.000 1.326 14 Q HN 0.605 nan 8.270 nan 0.000 0.423 15 c N 1.937 120.603 118.600 0.110 0.000 2.654 15 c HA 0.243 4.814 4.570 0.002 0.000 0.315 15 c C -0.626 173.503 174.090 0.066 0.000 1.054 15 c CA -0.924 55.470 56.329 0.109 0.000 1.419 15 c CB 0.278 42.863 42.510 0.125 0.000 1.889 15 c HN 0.793 nan 8.230 nan 0.000 0.447 16 D N 1.491 121.924 120.400 0.055 0.000 2.358 16 D HA 0.423 5.064 4.640 0.002 0.000 0.258 16 D C 1.311 177.630 176.300 0.033 0.000 1.223 16 D CA 1.925 55.948 54.000 0.039 0.000 0.886 16 D CB 0.515 41.335 40.800 0.033 0.000 1.120 16 D HN 0.994 nan 8.370 nan 0.000 0.482 17 G N 2.442 111.259 108.800 0.029 0.000 2.179 17 G HA2 0.004 3.965 3.960 0.002 0.000 0.257 17 G HA3 0.004 3.965 3.960 0.002 0.000 0.257 17 G C 0.310 175.226 174.900 0.026 0.000 1.010 17 G CA 0.460 45.574 45.100 0.024 0.000 0.736 17 G HN 0.941 nan 8.290 nan 0.000 0.513 18 A N -1.290 121.551 122.820 0.035 0.000 2.533 18 A HA 0.912 5.234 4.320 0.002 0.000 0.293 18 A C -0.445 177.170 177.584 0.051 0.000 1.228 18 A CA -0.536 51.525 52.037 0.040 0.000 0.689 18 A CB 1.176 20.203 19.000 0.045 0.000 1.303 18 A HN 0.388 nan 8.150 nan 0.000 0.444 19 K N 0.318 120.755 120.400 0.061 0.000 2.316 19 K HA 0.602 4.923 4.320 0.002 0.000 0.251 19 K C -1.191 175.475 176.600 0.110 0.000 0.934 19 K CA -0.436 55.893 56.287 0.070 0.000 0.802 19 K CB 2.175 34.710 32.500 0.058 0.000 1.171 19 K HN 0.560 nan 8.250 nan 0.000 0.426 20 I N 2.386 123.020 120.570 0.107 0.000 2.556 20 I HA -0.009 4.162 4.170 0.002 0.000 0.284 20 I C 0.001 176.223 176.117 0.175 0.000 1.114 20 I CA 0.126 61.514 61.300 0.147 0.000 1.418 20 I CB 0.136 38.157 38.000 0.036 0.000 1.394 20 I HN 0.545 nan 8.210 nan 0.000 0.552 21 H N 7.168 126.318 119.070 0.134 0.000 2.708 21 H HA 0.408 4.965 4.556 0.002 0.000 0.320 21 H C -0.789 174.621 175.328 0.136 0.000 0.991 21 H CA -0.743 55.365 56.048 0.101 0.000 1.243 21 H CB 0.691 30.498 29.762 0.075 0.000 1.446 21 H HN 0.334 nan 8.280 nan 0.000 0.502 22 I N 5.874 126.240 120.570 -0.340 0.000 2.452 22 I HA 0.028 4.199 4.170 0.002 0.000 0.287 22 I C 1.079 176.954 176.117 -0.403 0.000 1.079 22 I CA 0.241 61.407 61.300 -0.224 0.000 1.387 22 I CB 1.128 39.052 38.000 -0.127 0.000 1.404 22 I HN 0.815 nan 8.210 nan 0.000 0.522 23 K N 6.309 126.628 120.400 -0.134 0.000 2.141 23 K HA 0.122 4.443 4.320 0.002 0.000 0.202 23 K C 0.265 176.854 176.600 -0.018 0.000 1.045 23 K CA 0.597 56.858 56.287 -0.043 0.000 0.971 23 K CB 0.383 32.924 32.500 0.069 0.000 0.795 23 K HN 0.635 nan 8.250 nan 0.000 0.459 24 R N -0.813 119.690 120.500 0.005 0.000 2.709 24 R HA 0.676 5.017 4.340 0.002 0.000 0.270 24 R C -2.001 174.311 176.300 0.020 0.000 1.038 24 R CA -1.023 55.082 56.100 0.009 0.000 0.872 24 R CB 1.433 31.741 30.300 0.015 0.000 1.259 24 R HN 0.007 nan 8.270 nan 0.000 0.473 25 A N 1.297 124.121 122.820 0.006 0.000 2.566 25 A HA 0.639 4.960 4.320 0.002 0.000 0.297 25 A C -1.851 175.700 177.584 -0.053 0.000 1.059 25 A CA -0.761 51.273 52.037 -0.006 0.000 0.691 25 A CB 2.255 21.262 19.000 0.012 0.000 1.282 25 A HN 0.768 nan 8.150 nan 0.000 0.401 26 N N 0.032 118.674 118.700 -0.097 0.000 2.310 26 N HA 0.518 5.260 4.740 0.002 0.000 0.292 26 N C -1.889 173.462 175.510 -0.264 0.000 1.049 26 N CA -0.264 52.688 53.050 -0.164 0.000 0.849 26 N CB 1.355 39.755 38.487 -0.144 0.000 1.532 26 N HN 0.633 nan 8.380 nan 0.000 0.479 27 Y N 3.548 123.542 120.300 -0.509 0.000 2.369 27 Y HA 0.714 5.265 4.550 0.002 0.000 0.337 27 Y C 0.461 176.097 175.900 -0.440 0.000 0.961 27 Y CA 0.357 58.090 58.100 -0.612 0.000 1.186 27 Y CB 0.392 38.239 38.460 -1.021 0.000 1.139 27 Y HN 0.735 nan 8.280 nan 0.000 0.494 28 G N 5.071 113.310 108.800 -0.935 0.000 2.579 28 G HA2 0.209 4.170 3.960 0.002 0.000 0.080 28 G HA3 0.209 4.170 3.960 0.002 0.000 0.080 28 G C -1.629 172.745 174.900 -0.878 0.000 1.040 28 G CA -0.906 43.716 45.100 -0.796 0.000 1.118 28 G HN 0.642 nan 8.290 nan 0.000 0.485 29 R N 0.034 120.173 120.500 -0.602 0.000 2.522 29 R HA 0.624 4.966 4.340 0.002 0.000 0.273 29 R C -0.241 175.946 176.300 -0.189 0.000 1.133 29 R CA -0.564 55.253 56.100 -0.472 0.000 0.969 29 R CB 1.303 31.481 30.300 -0.204 0.000 1.235 29 R HN 0.501 nan 8.270 nan 0.000 0.433 30 R N 1.978 122.459 120.500 -0.032 0.000 2.509 30 R HA 0.119 4.460 4.340 0.002 0.000 0.297 30 R C -0.386 175.971 176.300 0.094 0.000 0.951 30 R CA 0.065 56.182 56.100 0.029 0.000 1.103 30 R CB 1.110 31.420 30.300 0.017 0.000 1.283 30 R HN 0.699 nan 8.270 nan 0.000 0.534 31 Q N -2.010 117.887 119.800 0.162 0.000 2.575 31 Q HA 0.185 4.526 4.340 0.002 0.000 0.290 31 Q C -0.264 175.830 176.000 0.156 0.000 0.963 31 Q CA -0.872 55.015 55.803 0.139 0.000 0.783 31 Q CB 0.904 29.706 28.738 0.107 0.000 1.467 31 Q HN -0.064 nan 8.270 nan 0.000 0.402 32 H N 0.984 120.085 119.070 0.052 0.000 2.307 32 H HA -0.080 4.477 4.556 0.002 0.000 0.303 32 H C 0.377 175.722 175.328 0.028 0.000 1.073 32 H CA 2.446 58.520 56.048 0.045 0.000 1.338 32 H CB 0.406 30.184 29.762 0.026 0.000 1.389 32 H HN 0.755 nan 8.280 nan 0.000 0.503 33 D N 0.925 121.387 120.400 0.103 0.000 2.117 33 D HA -0.086 4.555 4.640 0.002 0.000 0.197 33 D C 0.866 177.108 176.300 -0.097 0.000 0.987 33 D CA 0.383 54.399 54.000 0.026 0.000 0.829 33 D CB -0.364 40.468 40.800 0.054 0.000 0.961 33 D HN 0.070 nan 8.370 nan 0.000 0.460 34 V N 1.482 121.288 119.914 -0.180 0.000 2.557 34 V HA -0.090 4.032 4.120 0.002 0.000 0.301 34 V C 1.013 176.898 176.094 -0.349 0.000 1.026 34 V CA -0.224 61.844 62.300 -0.387 0.000 1.137 34 V CB 0.154 31.489 31.823 -0.812 0.000 0.917 34 V HN 0.437 nan 8.190 nan 0.000 0.484 35 c N 4.037 122.512 118.600 -0.209 0.000 4.167 35 c HA -0.159 4.412 4.570 0.002 0.000 0.302 35 c C 1.870 176.024 174.090 0.106 0.000 1.384 35 c CA 0.918 57.251 56.329 0.005 0.000 2.041 35 c CB -2.673 39.879 42.510 0.071 0.000 1.303 35 c HN 1.173 nan 8.230 nan 0.000 0.718 36 S N -1.295 114.395 115.700 -0.017 0.000 2.502 36 S HA 0.182 4.653 4.470 0.002 0.000 0.215 36 S C 0.516 175.076 174.600 -0.067 0.000 1.009 36 S CA 0.071 58.232 58.200 -0.064 0.000 0.908 36 S CB 0.031 63.126 63.200 -0.175 0.000 0.801 36 S HN 0.835 nan 8.310 nan 0.000 0.505 37 I N 3.253 123.796 120.570 -0.045 0.000 2.919 37 I HA 0.244 4.415 4.170 0.002 0.000 0.299 37 I C 1.308 177.378 176.117 -0.079 0.000 1.221 37 I CA 1.606 62.878 61.300 -0.046 0.000 1.424 37 I CB -0.169 37.814 38.000 -0.028 0.000 1.358 37 I HN 0.593 nan 8.210 nan 0.000 0.551 38 G N 5.954 114.715 108.800 -0.065 0.000 2.175 38 G HA2 -0.269 3.692 3.960 0.002 0.000 0.265 38 G HA3 -0.269 3.692 3.960 0.002 0.000 0.265 38 G C 0.306 175.140 174.900 -0.109 0.000 0.979 38 G CA -0.140 44.914 45.100 -0.076 0.000 0.663 38 G HN 0.615 nan 8.290 nan 0.000 0.533 39 R N 0.433 120.857 120.500 -0.127 0.000 2.368 39 R HA 0.455 4.796 4.340 0.002 0.000 0.302 39 R C -2.225 174.033 176.300 -0.070 0.000 1.002 39 R CA -1.938 54.075 56.100 -0.146 0.000 0.929 39 R CB 0.466 30.647 30.300 -0.199 0.000 1.073 39 R HN 0.100 nan 8.270 nan 0.000 0.464 40 P HA -0.046 nan 4.420 nan 0.000 0.266 40 P C 0.470 177.775 177.300 0.007 0.000 1.193 40 P CA 0.002 63.093 63.100 -0.015 0.000 0.770 40 P CB 0.588 32.281 31.700 -0.011 0.000 0.836 41 D N 2.030 122.449 120.400 0.031 0.000 2.149 41 D HA -0.205 4.436 4.640 0.002 0.000 0.198 41 D C 1.302 177.640 176.300 0.063 0.000 0.990 41 D CA 1.675 55.715 54.000 0.068 0.000 0.839 41 D CB -0.361 40.480 40.800 0.069 0.000 0.948 41 D HN 0.392 nan 8.370 nan 0.000 0.460 42 N N 0.113 118.838 118.700 0.042 0.000 2.520 42 N HA -0.145 4.596 4.740 0.002 0.000 0.185 42 N C 1.104 176.638 175.510 0.039 0.000 1.068 42 N CA 0.770 53.843 53.050 0.038 0.000 0.911 42 N CB -0.568 37.936 38.487 0.028 0.000 0.961 42 N HN 0.396 nan 8.380 nan 0.000 0.446 43 Q N -0.516 119.308 119.800 0.039 0.000 2.360 43 Q HA 0.302 4.643 4.340 0.002 0.000 0.202 43 Q C 0.884 176.917 176.000 0.056 0.000 0.915 43 Q CA 0.208 56.043 55.803 0.053 0.000 0.943 43 Q CB 0.406 29.183 28.738 0.064 0.000 1.064 43 Q HN 0.420 nan 8.270 nan 0.000 0.511 44 L N -0.847 120.397 121.223 0.036 0.000 2.966 44 L HA 0.116 4.458 4.340 0.002 0.000 0.262 44 L C 1.984 178.904 176.870 0.083 0.000 1.165 44 L CA 0.273 55.115 54.840 0.003 0.000 0.978 44 L CB 0.231 42.180 42.059 -0.184 0.000 1.337 44 L HN 0.163 nan 8.230 nan 0.000 0.563 45 T N -3.583 111.026 114.554 0.091 0.000 2.821 45 T HA -0.138 4.213 4.350 0.002 0.000 0.267 45 T C 0.920 175.657 174.700 0.062 0.000 1.046 45 T CA 0.573 62.729 62.100 0.094 0.000 1.139 45 T CB -0.244 68.664 68.868 0.066 0.000 0.871 45 T HN 0.086 nan 8.240 nan 0.000 0.454 46 D N 2.976 123.397 120.400 0.035 0.000 2.344 46 D HA 0.133 4.774 4.640 0.002 0.000 0.253 46 D C 0.861 177.165 176.300 0.006 0.000 1.255 46 D CA 0.102 54.109 54.000 0.011 0.000 0.894 46 D CB 0.858 41.652 40.800 -0.011 0.000 1.067 46 D HN 0.470 nan 8.370 nan 0.000 0.492 47 T N 0.548 115.112 114.554 0.016 0.000 3.176 47 T HA 0.146 4.497 4.350 0.002 0.000 0.263 47 T C 0.627 175.323 174.700 -0.006 0.000 1.021 47 T CA -0.683 61.429 62.100 0.020 0.000 0.905 47 T CB -0.222 68.678 68.868 0.055 0.000 1.057 47 T HN 0.177 nan 8.240 nan 0.000 0.558 48 N N 0.816 119.501 118.700 -0.025 0.000 2.553 48 N HA 0.206 4.947 4.740 0.002 0.000 0.298 48 N C -1.245 174.231 175.510 -0.058 0.000 1.596 48 N CA -0.590 52.440 53.050 -0.034 0.000 0.910 48 N CB 0.199 38.675 38.487 -0.019 0.000 1.336 48 N HN 0.434 nan 8.380 nan 0.000 0.497 49 c N 1.952 120.495 118.600 -0.094 0.000 2.223 49 c HA 0.621 5.192 4.570 0.002 0.000 0.324 49 c C -0.567 173.425 174.090 -0.163 0.000 1.196 49 c CA -0.601 55.651 56.329 -0.129 0.000 1.628 49 c CB -1.716 40.693 42.510 -0.168 0.000 2.229 49 c HN 0.387 nan 8.230 nan 0.000 0.486 50 L N 5.534 126.686 121.223 -0.117 0.000 2.365 50 L HA 0.484 4.825 4.340 0.002 0.000 0.273 50 L C 0.196 177.019 176.870 -0.078 0.000 1.000 50 L CA -0.170 54.605 54.840 -0.109 0.000 0.819 50 L CB 2.124 44.140 42.059 -0.071 0.000 1.284 50 L HN 0.498 nan 8.230 nan 0.000 0.418 51 S N 1.092 116.748 115.700 -0.074 0.000 2.457 51 S HA 0.202 4.674 4.470 0.002 0.000 0.289 51 S C 0.706 175.307 174.600 0.002 0.000 1.163 51 S CA -0.612 57.581 58.200 -0.012 0.000 1.078 51 S CB 1.693 64.907 63.200 0.024 0.000 0.987 51 S HN 0.634 nan 8.310 nan 0.000 0.482 52 Q N 2.019 121.829 119.800 0.016 0.000 2.045 52 Q HA -0.154 4.188 4.340 0.002 0.000 0.206 52 Q C 1.378 177.393 176.000 0.025 0.000 0.991 52 Q CA 1.746 57.558 55.803 0.014 0.000 0.851 52 Q CB -0.139 28.607 28.738 0.014 0.000 0.911 52 Q HN 0.802 nan 8.270 nan 0.000 0.418 53 S N -0.924 114.806 115.700 0.049 0.000 2.651 53 S HA 0.166 4.637 4.470 0.002 0.000 0.246 53 S C 1.328 175.994 174.600 0.109 0.000 1.039 53 S CA 0.076 58.310 58.200 0.057 0.000 1.013 53 S CB 0.581 63.805 63.200 0.040 0.000 0.861 53 S HN 0.296 nan 8.310 nan 0.000 0.485 54 S N 1.591 117.361 115.700 0.118 0.000 2.382 54 S HA -0.157 4.314 4.470 0.002 0.000 0.228 54 S C 1.734 176.420 174.600 0.142 0.000 1.027 54 S CA 1.651 59.955 58.200 0.172 0.000 0.991 54 S CB -1.403 61.752 63.200 -0.074 0.000 0.823 54 S HN 0.504 nan 8.310 nan 0.000 0.469 55 T N 3.015 117.605 114.554 0.060 0.000 2.674 55 T HA -0.104 4.247 4.350 0.002 0.000 0.265 55 T C 2.399 177.122 174.700 0.037 0.000 1.039 55 T CA 1.914 64.036 62.100 0.037 0.000 1.150 55 T CB -0.786 68.089 68.868 0.011 0.000 0.864 55 T HN 0.790 nan 8.240 nan 0.000 0.427 56 S N 1.811 117.532 115.700 0.035 0.000 2.399 56 S HA -0.085 4.386 4.470 0.002 0.000 0.231 56 S C 1.923 176.533 174.600 0.017 0.000 1.022 56 S CA 0.863 59.074 58.200 0.018 0.000 0.983 56 S CB -0.361 62.847 63.200 0.012 0.000 0.803 56 S HN 0.473 nan 8.310 nan 0.000 0.480 57 K N 0.317 120.746 120.400 0.048 0.000 2.057 57 K HA 0.089 4.410 4.320 0.002 0.000 0.206 57 K C 2.272 178.876 176.600 0.008 0.000 1.050 57 K CA 1.314 57.604 56.287 0.006 0.000 0.935 57 K CB -0.267 32.224 32.500 -0.014 0.000 0.715 57 K HN 0.331 nan 8.250 nan 0.000 0.439 58 M N 0.386 120.037 119.600 0.085 0.000 2.175 58 M HA -0.058 4.423 4.480 0.002 0.000 0.264 58 M C 2.412 178.707 176.300 -0.008 0.000 1.063 58 M CA 1.255 56.586 55.300 0.051 0.000 1.119 58 M CB -0.973 31.675 32.600 0.081 0.000 1.377 58 M HN 0.139 nan 8.290 nan 0.000 0.415 59 A N -0.138 122.674 122.820 -0.013 0.000 1.933 59 A HA -0.194 4.127 4.320 0.002 0.000 0.218 59 A C 2.160 179.729 177.584 -0.025 0.000 1.175 59 A CA 1.890 53.908 52.037 -0.031 0.000 0.628 59 A CB -0.718 18.263 19.000 -0.032 0.000 0.814 59 A HN 0.595 nan 8.150 nan 0.000 0.444 60 E N -0.322 119.863 120.200 -0.025 0.000 2.072 60 E HA -0.177 4.174 4.350 0.002 0.000 0.191 60 E C 2.195 178.772 176.600 -0.039 0.000 0.985 60 E CA 1.006 57.387 56.400 -0.031 0.000 0.801 60 E CB -0.063 29.612 29.700 -0.041 0.000 0.750 60 E HN 0.606 nan 8.360 nan 0.000 0.452 61 R N -0.931 119.540 120.500 -0.049 0.000 2.161 61 R HA 0.047 4.388 4.340 0.002 0.000 0.213 61 R C 2.028 178.300 176.300 -0.047 0.000 1.055 61 R CA 1.124 57.191 56.100 -0.054 0.000 0.996 61 R CB 0.199 30.455 30.300 -0.073 0.000 0.901 61 R HN 0.288 nan 8.270 nan 0.000 0.456 62 c N -1.404 117.168 118.600 -0.047 0.000 3.123 62 c HA 0.292 4.863 4.570 0.002 0.000 0.399 62 c C 1.342 175.412 174.090 -0.033 0.000 1.320 62 c CA -0.804 55.493 56.329 -0.054 0.000 1.949 62 c CB -0.155 42.300 42.510 -0.092 0.000 2.692 62 c HN 0.460 nan 8.230 nan 0.000 0.623 63 G N 0.294 109.080 108.800 -0.023 0.000 2.178 63 G HA2 0.359 4.321 3.960 0.002 0.000 0.244 63 G HA3 0.359 4.321 3.960 0.002 0.000 0.244 63 G C 1.162 176.074 174.900 0.020 0.000 1.213 63 G CA 0.972 46.074 45.100 0.003 0.000 0.912 63 G HN 1.349 nan 8.290 nan 0.000 0.474 64 G N 1.492 110.318 108.800 0.043 0.000 2.184 64 G HA2 -0.267 3.694 3.960 0.002 0.000 0.264 64 G HA3 -0.267 3.694 3.960 0.002 0.000 0.264 64 G C 0.563 175.479 174.900 0.027 0.000 0.975 64 G CA 0.932 46.056 45.100 0.040 0.000 0.642 64 G HN 0.850 nan 8.290 nan 0.000 0.536 65 K N -0.177 120.233 120.400 0.018 0.000 2.168 65 K HA 0.648 4.969 4.320 0.002 0.000 0.239 65 K C 1.197 177.807 176.600 0.017 0.000 0.999 65 K CA 0.016 56.309 56.287 0.010 0.000 0.900 65 K CB 1.526 34.023 32.500 -0.007 0.000 1.111 65 K HN 0.054 nan 8.250 nan 0.000 0.452 66 S N -0.128 115.580 115.700 0.015 0.000 2.492 66 S HA -0.016 4.455 4.470 0.002 0.000 0.218 66 S C -0.031 174.578 174.600 0.015 0.000 1.016 66 S CA 0.403 58.617 58.200 0.023 0.000 0.916 66 S CB 0.286 63.499 63.200 0.022 0.000 0.791 66 S HN 0.575 nan 8.310 nan 0.000 0.513 67 E N -0.722 119.476 120.200 -0.002 0.000 2.392 67 E HA 0.494 4.845 4.350 0.002 0.000 0.279 67 E C -2.106 174.474 176.600 -0.033 0.000 0.964 67 E CA -0.797 55.593 56.400 -0.016 0.000 0.777 67 E CB 1.984 31.681 29.700 -0.005 0.000 1.249 67 E HN 0.200 nan 8.360 nan 0.000 0.449 68 c N 4.515 123.084 118.600 -0.052 0.000 2.891 68 c HA 0.599 5.170 4.570 0.002 0.000 0.342 68 c C -1.592 172.467 174.090 -0.052 0.000 1.126 68 c CA -0.433 55.862 56.329 -0.057 0.000 1.322 68 c CB 0.468 42.928 42.510 -0.083 0.000 1.763 68 c HN 0.707 nan 8.230 nan 0.000 0.491 69 I N 5.762 126.310 120.570 -0.036 0.000 2.382 69 I HA 0.574 4.745 4.170 0.002 0.000 0.286 69 I C -0.688 175.414 176.117 -0.024 0.000 1.002 69 I CA -0.453 60.833 61.300 -0.024 0.000 1.135 69 I CB 1.737 39.728 38.000 -0.015 0.000 1.288 69 I HN 0.349 nan 8.210 nan 0.000 0.448 70 V N 7.653 127.561 119.914 -0.009 0.000 2.525 70 V HA 0.370 4.492 4.120 0.002 0.000 0.299 70 V C -2.429 173.684 176.094 0.032 0.000 1.034 70 V CA -1.901 60.395 62.300 -0.006 0.000 0.863 70 V CB 1.929 33.756 31.823 0.007 0.000 0.999 70 V HN 0.519 nan 8.190 nan 0.000 0.423 71 P HA 0.226 nan 4.420 nan 0.000 0.271 71 P C -0.371 176.989 177.300 0.100 0.000 1.216 71 P CA -0.030 63.093 63.100 0.039 0.000 0.771 71 P CB 0.703 32.410 31.700 0.011 0.000 0.864 72 A N 2.665 125.562 122.820 0.129 0.000 2.922 72 A HA 0.497 4.819 4.320 0.002 0.000 0.298 72 A C 0.263 177.908 177.584 0.101 0.000 1.588 72 A CA 0.094 52.231 52.037 0.167 0.000 1.288 72 A CB -0.958 18.171 19.000 0.215 0.000 1.130 72 A HN 0.520 nan 8.150 nan 0.000 0.557 73 S N 0.517 116.180 115.700 -0.062 0.000 2.618 73 S HA 0.411 4.882 4.470 0.002 0.000 0.277 73 S C 0.341 174.875 174.600 -0.110 0.000 1.138 73 S CA -0.854 57.341 58.200 -0.008 0.000 0.844 73 S CB 0.965 64.206 63.200 0.068 0.000 1.127 73 S HN 0.300 nan 8.310 nan 0.000 0.474 74 N N 0.406 119.162 118.700 0.094 0.000 2.309 74 N HA 0.002 4.743 4.740 0.002 0.000 0.182 74 N C 1.039 176.589 175.510 0.066 0.000 1.018 74 N CA 0.933 54.058 53.050 0.125 0.000 0.876 74 N CB -0.674 37.919 38.487 0.176 0.000 0.972 74 N HN 0.674 nan 8.380 nan 0.000 0.434 75 F N 1.151 121.069 119.950 -0.054 0.000 2.171 75 F HA -0.129 4.399 4.527 0.002 0.000 0.300 75 F C 1.952 177.657 175.800 -0.157 0.000 1.090 75 F CA 0.883 58.835 58.000 -0.080 0.000 1.293 75 F CB 0.121 39.080 39.000 -0.068 0.000 1.013 75 F HN -0.201 nan 8.300 nan 0.000 0.486 76 V N -0.890 118.919 119.914 -0.174 0.000 2.379 76 V HA -0.190 3.931 4.120 0.002 0.000 0.243 76 V C 1.609 177.314 176.094 -0.648 0.000 1.035 76 V CA 1.697 63.704 62.300 -0.488 0.000 1.035 76 V CB -0.590 30.841 31.823 -0.654 0.000 0.673 76 V HN 0.255 nan 8.190 nan 0.000 0.457 77 F N 0.100 119.878 119.950 -0.287 0.000 2.720 77 F HA 0.589 5.117 4.527 0.002 0.000 0.301 77 F C 1.335 177.072 175.800 -0.105 0.000 1.103 77 F CA 0.463 58.330 58.000 -0.222 0.000 1.291 77 F CB -0.017 38.782 39.000 -0.337 0.000 1.086 77 F HN 0.257 nan 8.300 nan 0.000 0.592 78 G N 0.994 109.826 108.800 0.053 0.000 2.733 78 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 78 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 78 G C -1.288 173.722 174.900 0.183 0.000 1.373 78 G CA -0.824 44.319 45.100 0.070 0.000 0.838 78 G HN 0.119 nan 8.290 nan 0.000 0.588 79 D N 1.324 121.811 120.400 0.144 0.000 2.380 79 D HA 0.485 5.126 4.640 0.002 0.000 0.230 79 D C 0.003 176.357 176.300 0.090 0.000 1.154 79 D CA -1.775 52.320 54.000 0.159 0.000 0.859 79 D CB 1.239 42.106 40.800 0.111 0.000 1.045 79 D HN 0.167 nan 8.370 nan 0.000 0.495 80 P HA 0.056 nan 4.420 nan 0.000 0.231 80 P C 0.065 177.346 177.300 -0.030 0.000 1.168 80 P CA 0.078 63.181 63.100 0.006 0.000 0.779 80 P CB -0.026 31.654 31.700 -0.034 0.000 0.844 81 c N -2.345 116.230 118.600 -0.041 0.000 3.277 81 c HA 0.464 5.035 4.570 0.002 0.000 0.352 81 c C -0.241 173.834 174.090 -0.025 0.000 0.998 81 c CA -1.443 54.861 56.329 -0.042 0.000 1.303 81 c CB -0.716 41.750 42.510 -0.073 0.000 1.698 81 c HN 0.039 nan 8.230 nan 0.000 0.574 82 V N 4.971 124.886 119.914 0.001 0.000 2.694 82 V HA 0.461 4.582 4.120 0.002 0.000 0.306 82 V C 1.559 177.663 176.094 0.015 0.000 1.054 82 V CA 3.089 65.399 62.300 0.017 0.000 1.161 82 V CB 0.891 32.728 31.823 0.023 0.000 0.916 82 V HN 2.438 nan 8.190 nan 0.000 0.490 83 G N 3.933 112.750 108.800 0.028 0.000 2.195 83 G HA2 -0.213 3.748 3.960 0.002 0.000 0.246 83 G HA3 -0.213 3.748 3.960 0.002 0.000 0.246 83 G C 0.298 175.221 174.900 0.038 0.000 0.984 83 G CA 0.237 45.357 45.100 0.033 0.000 0.633 83 G HN 1.083 nan 8.290 nan 0.000 0.525 84 T N 0.379 114.947 114.554 0.024 0.000 2.797 84 T HA 0.489 4.840 4.350 0.002 0.000 0.279 84 T C -0.544 174.180 174.700 0.040 0.000 0.991 84 T CA -0.382 61.731 62.100 0.022 0.000 0.979 84 T CB 1.638 70.487 68.868 -0.031 0.000 0.943 84 T HN 0.334 nan 8.240 nan 0.000 0.444 85 Y N 3.816 124.095 120.300 -0.035 0.000 2.436 85 Y HA 0.327 4.878 4.550 0.002 0.000 0.336 85 Y C 0.530 176.405 175.900 -0.042 0.000 1.049 85 Y CA 0.039 58.126 58.100 -0.021 0.000 1.294 85 Y CB 0.288 38.748 38.460 -0.000 0.000 1.179 85 Y HN 0.514 nan 8.280 nan 0.000 0.520 86 K N 5.269 125.324 120.400 -0.574 0.000 2.267 86 K HA 0.484 4.806 4.320 0.002 0.000 0.236 86 K C -1.667 174.622 176.600 -0.519 0.000 1.030 86 K CA -0.835 55.083 56.287 -0.616 0.000 0.930 86 K CB 1.570 33.541 32.500 -0.882 0.000 1.182 86 K HN 0.662 nan 8.250 nan 0.000 0.474 87 Y N -1.879 118.141 120.300 -0.467 0.000 2.624 87 Y HA 0.544 5.096 4.550 0.002 0.000 0.334 87 Y C -1.747 174.063 175.900 -0.151 0.000 1.155 87 Y CA -1.546 56.410 58.100 -0.239 0.000 1.046 87 Y CB 0.705 39.068 38.460 -0.162 0.000 1.316 87 Y HN 0.294 nan 8.280 nan 0.000 0.457 88 L N 3.289 124.599 121.223 0.146 0.000 2.272 88 L HA 0.527 4.868 4.340 0.002 0.000 0.289 88 L C -1.091 175.858 176.870 0.130 0.000 1.032 88 L CA -0.148 54.732 54.840 0.066 0.000 0.810 88 L CB 0.956 43.061 42.059 0.077 0.000 1.205 88 L HN 0.778 nan 8.230 nan 0.000 0.422 89 D N 3.450 123.897 120.400 0.079 0.000 2.441 89 D HA 0.358 4.999 4.640 0.002 0.000 0.231 89 D C -1.179 175.162 176.300 0.069 0.000 1.073 89 D CA -0.102 53.971 54.000 0.121 0.000 0.850 89 D CB 1.133 42.030 40.800 0.162 0.000 1.062 89 D HN 0.570 nan 8.370 nan 0.000 0.524 90 T N 3.149 117.763 114.554 0.100 0.000 2.779 90 T HA 0.350 4.702 4.350 0.002 0.000 0.280 90 T C -0.157 174.659 174.700 0.192 0.000 0.987 90 T CA -0.714 61.456 62.100 0.117 0.000 0.966 90 T CB 1.452 70.379 68.868 0.098 0.000 0.933 90 T HN 0.183 nan 8.240 nan 0.000 0.442 91 K N 3.412 123.909 120.400 0.161 0.000 2.265 91 K HA 0.547 4.868 4.320 0.002 0.000 0.267 91 K C -1.235 175.496 176.600 0.219 0.000 0.994 91 K CA -0.683 55.692 56.287 0.146 0.000 0.860 91 K CB 0.339 32.883 32.500 0.073 0.000 1.099 91 K HN 0.661 nan 8.250 nan 0.000 0.448 92 Y N 0.136 120.451 120.300 0.025 0.000 2.655 92 Y HA 0.721 5.272 4.550 0.001 0.000 0.336 92 Y C -1.109 174.829 175.900 0.063 0.000 1.154 92 Y CA -1.124 56.995 58.100 0.032 0.000 1.055 92 Y CB 0.949 39.420 38.460 0.018 0.000 1.295 92 Y HN 0.505 nan 8.280 nan 0.000 0.465 93 S N -0.243 115.545 115.700 0.148 0.000 2.627 93 S HA 0.784 5.255 4.470 0.002 0.000 0.283 93 S C -1.632 173.072 174.600 0.173 0.000 1.127 93 S CA -0.786 57.444 58.200 0.049 0.000 0.863 93 S CB 1.365 64.615 63.200 0.083 0.000 1.121 93 S HN 0.947 nan 8.310 nan 0.000 0.479 94 c N 2.401 121.055 118.600 0.090 0.000 2.298 94 c HA 0.866 5.438 4.570 0.002 0.000 0.323 94 c C 0.440 174.567 174.090 0.062 0.000 1.284 94 c CA -0.418 55.976 56.329 0.107 0.000 1.577 94 c CB -0.178 42.383 42.510 0.085 0.000 2.249 94 c HN 0.859 nan 8.230 nan 0.000 0.497 95 V N 1.432 121.384 119.914 0.064 0.000 3.155 95 V HA 0.677 4.798 4.120 0.002 0.000 0.313 95 V C -0.296 175.812 176.094 0.023 0.000 1.162 95 V CA -0.768 61.548 62.300 0.026 0.000 1.048 95 V CB 1.326 33.150 31.823 0.000 0.000 1.092 95 V HN 0.939 nan 8.190 nan 0.000 0.447 96 Q N -1.030 118.773 119.800 0.006 0.000 2.494 96 Q HA -0.243 4.099 4.340 0.002 0.000 0.266 96 Q C 0.278 176.283 176.000 0.008 0.000 1.053 96 Q CA 1.331 57.137 55.803 0.006 0.000 1.029 96 Q CB -1.240 27.504 28.738 0.011 0.000 1.423 96 Q HN 0.928 nan 8.270 nan 0.000 0.516 97 Q N 1.129 120.933 119.800 0.007 0.000 2.332 97 Q HA 0.119 4.460 4.340 0.002 0.000 0.263 97 Q C 0.026 176.026 176.000 -0.001 0.000 0.979 97 Q CA 0.019 55.827 55.803 0.007 0.000 0.885 97 Q CB 0.754 29.496 28.738 0.007 0.000 1.218 97 Q HN 0.279 nan 8.270 nan 0.000 0.405 98 Q N 2.414 122.214 119.800 0.000 0.000 2.333 98 Q HA -0.076 4.265 4.340 0.002 0.000 0.299 98 Q C -0.761 175.229 176.000 -0.017 0.000 1.067 98 Q CA 0.365 56.164 55.803 -0.006 0.000 0.943 98 Q CB 0.648 29.385 28.738 -0.001 0.000 1.233 98 Q HN 0.506 nan 8.270 nan 0.000 0.401 99 E N 2.587 122.771 120.200 -0.028 0.000 2.283 99 E HA 0.180 4.531 4.350 0.002 0.000 0.278 99 E C -0.854 175.702 176.600 -0.073 0.000 1.027 99 E CA -0.124 56.248 56.400 -0.046 0.000 0.843 99 E CB 1.570 31.240 29.700 -0.051 0.000 1.062 99 E HN 0.521 nan 8.360 nan 0.000 0.401 100 T N 3.453 117.959 114.554 -0.081 0.000 2.799 100 T HA 0.465 4.816 4.350 0.002 0.000 0.286 100 T C 0.544 175.135 174.700 -0.182 0.000 0.973 100 T CA -0.413 61.616 62.100 -0.117 0.000 1.035 100 T CB 0.395 69.222 68.868 -0.069 0.000 0.932 100 T HN 0.224 nan 8.240 nan 0.000 0.469 101 I N 2.514 122.873 120.570 -0.350 0.000 2.377 101 I HA 0.414 4.585 4.170 0.002 0.000 0.293 101 I C 0.261 176.156 176.117 -0.369 0.000 0.987 101 I CA -0.443 60.593 61.300 -0.440 0.000 1.185 101 I CB 1.572 39.109 38.000 -0.771 0.000 1.341 101 I HN 0.506 nan 8.210 nan 0.000 0.455 102 S N 3.395 119.007 115.700 -0.147 0.000 2.542 102 S HA 0.699 5.171 4.470 0.002 0.000 0.293 102 S C -0.757 173.869 174.600 0.043 0.000 1.089 102 S CA -0.672 57.519 58.200 -0.014 0.000 0.961 102 S CB 2.071 65.270 63.200 -0.003 0.000 1.062 102 S HN 0.602 nan 8.310 nan 0.000 0.483 103 S N 1.778 117.541 115.700 0.106 0.000 2.546 103 S HA 0.585 5.056 4.470 0.002 0.000 0.274 103 S C -1.303 173.351 174.600 0.090 0.000 1.121 103 S CA -0.687 57.573 58.200 0.100 0.000 0.887 103 S CB 0.976 64.263 63.200 0.146 0.000 1.094 103 S HN 0.525 nan 8.310 nan 0.000 0.474 104 I N 2.843 123.446 120.570 0.055 0.000 2.378 104 I HA 0.493 4.664 4.170 0.002 0.000 0.291 104 I C -1.101 175.046 176.117 0.050 0.000 0.992 104 I CA -0.603 60.723 61.300 0.043 0.000 1.154 104 I CB 1.131 39.091 38.000 -0.066 0.000 1.315 104 I HN 0.498 nan 8.210 nan 0.000 0.448 105 I N 5.821 126.447 120.570 0.094 0.000 2.439 105 I HA 0.323 4.494 4.170 0.002 0.000 0.285 105 I C 0.021 176.210 176.117 0.120 0.000 1.021 105 I CA -0.129 61.228 61.300 0.095 0.000 1.091 105 I CB 1.494 39.555 38.000 0.102 0.000 1.242 105 I HN 0.458 nan 8.210 nan 0.000 0.439 106 c N 3.878 122.537 118.600 0.098 0.000 2.652 106 c HA 0.174 4.745 4.570 0.002 0.000 0.412 106 c C 1.060 175.206 174.090 0.093 0.000 1.294 106 c CA -0.590 55.796 56.329 0.095 0.000 2.127 106 c CB -0.155 42.455 42.510 0.168 0.000 2.691 106 c HN 0.777 nan 8.230 nan 0.000 0.615 107 E N 0.481 120.644 120.200 -0.062 0.000 2.529 107 E HA 0.289 4.640 4.350 0.002 0.000 0.259 107 E C 1.248 177.967 176.600 0.198 0.000 0.966 107 E CA 1.137 57.562 56.400 0.042 0.000 0.937 107 E CB 0.020 29.623 29.700 -0.161 0.000 0.923 107 E HN 1.045 nan 8.360 nan 0.000 0.468 108 G N 2.988 111.896 108.800 0.180 0.000 2.232 108 G HA2 -0.227 3.734 3.960 0.002 0.000 0.226 108 G HA3 -0.227 3.734 3.960 0.002 0.000 0.226 108 G C 0.150 175.121 174.900 0.119 0.000 0.996 108 G CA 0.141 45.337 45.100 0.161 0.000 0.626 108 G HN 0.583 nan 8.290 nan 0.000 0.509 109 S N 0.645 116.417 115.700 0.119 0.000 2.713 109 S HA 0.649 5.120 4.470 0.002 0.000 0.283 109 S C -0.813 173.834 174.600 0.078 0.000 1.161 109 S CA -0.546 57.708 58.200 0.091 0.000 0.999 109 S CB 1.545 64.799 63.200 0.091 0.000 1.039 109 S HN 0.283 nan 8.310 nan 0.000 0.548 110 D N 1.607 122.042 120.400 0.059 0.000 2.168 110 D HA 0.416 5.057 4.640 0.002 0.000 0.246 110 D C -0.192 176.138 176.300 0.050 0.000 1.050 110 D CA -0.186 53.841 54.000 0.046 0.000 0.857 110 D CB 1.374 42.189 40.800 0.026 0.000 1.169 110 D HN 0.461 nan 8.370 nan 0.000 0.453 111 S N 1.681 117.413 115.700 0.054 0.000 2.586 111 S HA 0.430 4.902 4.470 0.002 0.000 0.274 111 S C -0.215 174.398 174.600 0.023 0.000 1.281 111 S CA -0.859 57.372 58.200 0.052 0.000 1.035 111 S CB 1.769 65.012 63.200 0.072 0.000 0.962 111 S HN 0.452 nan 8.310 nan 0.000 0.512 112 Q N 1.789 121.601 119.800 0.020 0.000 2.294 112 Q HA 0.483 4.824 4.340 0.002 0.000 0.264 112 Q C -2.118 173.877 176.000 -0.008 0.000 0.992 112 Q CA -0.693 55.110 55.803 0.001 0.000 0.747 112 Q CB 0.851 29.598 28.738 0.016 0.000 1.262 112 Q HN 0.705 nan 8.270 nan 0.000 0.452 113 L N 4.183 125.354 121.223 -0.087 0.000 2.309 113 L HA 0.605 4.946 4.340 0.002 0.000 0.282 113 L C -0.744 176.062 176.870 -0.105 0.000 1.036 113 L CA -0.166 54.548 54.840 -0.210 0.000 0.806 113 L CB 1.576 43.267 42.059 -0.615 0.000 1.220 113 L HN 0.608 nan 8.230 nan 0.000 0.429 114 L N 2.225 123.476 121.223 0.047 0.000 2.455 114 L HA 0.563 4.904 4.340 0.002 0.000 0.264 114 L C -1.343 175.635 176.870 0.181 0.000 0.968 114 L CA -0.336 54.557 54.840 0.088 0.000 0.827 114 L CB 2.437 44.543 42.059 0.079 0.000 1.317 114 L HN 0.567 nan 8.230 nan 0.000 0.407 115 c N 1.316 119.988 118.600 0.120 0.000 2.322 115 c HA 0.253 4.825 4.570 0.002 0.000 0.324 115 c C 1.141 175.272 174.090 0.068 0.000 1.249 115 c CA -0.794 55.606 56.329 0.119 0.000 1.453 115 c CB 0.946 43.524 42.510 0.114 0.000 2.145 115 c HN 0.799 nan 8.230 nan 0.000 0.466 116 D N 1.253 121.687 120.400 0.057 0.000 2.144 116 D HA -0.031 4.610 4.640 0.002 0.000 0.200 116 D C 0.869 177.187 176.300 0.031 0.000 0.978 116 D CA 1.279 55.302 54.000 0.037 0.000 0.833 116 D CB 0.336 41.153 40.800 0.029 0.000 0.961 116 D HN 0.611 nan 8.370 nan 0.000 0.470 117 R N -1.192 119.328 120.500 0.033 0.000 2.771 117 R HA 0.525 4.866 4.340 0.002 0.000 0.274 117 R C 0.374 176.694 176.300 0.034 0.000 0.987 117 R CA -0.264 55.853 56.100 0.027 0.000 0.908 117 R CB 2.564 32.877 30.300 0.021 0.000 1.213 117 R HN 0.097 nan 8.270 nan 0.000 0.468 118 G N 1.462 110.279 108.800 0.029 0.000 2.642 118 G HA2 -0.255 3.706 3.960 0.002 0.000 0.231 118 G HA3 -0.255 3.706 3.960 0.002 0.000 0.231 118 G C -0.966 173.956 174.900 0.037 0.000 1.338 118 G CA -0.528 44.592 45.100 0.032 0.000 0.883 118 G HN 0.562 nan 8.290 nan 0.000 0.570 119 E N -0.919 119.306 120.200 0.041 0.000 2.288 119 E HA 0.560 4.911 4.350 0.002 0.000 0.268 119 E C 0.159 176.795 176.600 0.059 0.000 0.885 119 E CA -0.963 55.461 56.400 0.039 0.000 0.767 119 E CB 2.041 31.756 29.700 0.025 0.000 1.220 119 E HN 0.542 nan 8.360 nan 0.000 0.427 120 I N 1.878 122.478 120.570 0.051 0.000 2.752 120 I HA 0.041 4.212 4.170 0.002 0.000 0.287 120 I C 0.293 176.449 176.117 0.066 0.000 1.188 120 I CA 0.540 61.882 61.300 0.070 0.000 1.427 120 I CB 0.189 38.156 38.000 -0.055 0.000 1.365 120 I HN 0.243 nan 8.210 nan 0.000 0.585 121 R N 6.641 127.211 120.500 0.118 0.000 2.507 121 R HA 0.387 4.728 4.340 0.002 0.000 0.298 121 R C -1.131 175.245 176.300 0.127 0.000 1.087 121 R CA -0.505 55.650 56.100 0.091 0.000 0.917 121 R CB 0.468 30.814 30.300 0.076 0.000 1.173 121 R HN 0.406 nan 8.270 nan 0.000 0.472 122 I N 4.685 125.308 120.570 0.089 0.000 2.618 122 I HA 0.012 4.183 4.170 0.002 0.000 0.284 122 I C 0.928 177.100 176.117 0.093 0.000 1.146 122 I CA 0.443 61.806 61.300 0.104 0.000 1.425 122 I CB 1.265 39.302 38.000 0.062 0.000 1.383 122 I HN 0.706 nan 8.210 nan 0.000 0.562 123 Q N 6.023 125.886 119.800 0.105 0.000 2.387 123 Q HA 0.170 4.511 4.340 0.002 0.000 0.208 123 Q C 0.311 176.346 176.000 0.058 0.000 0.935 123 Q CA 0.771 56.617 55.803 0.071 0.000 0.891 123 Q CB 0.633 29.409 28.738 0.062 0.000 1.007 123 Q HN 0.741 nan 8.270 nan 0.000 0.548 124 R N -1.379 119.161 120.500 0.067 0.000 2.664 124 R HA 0.811 5.152 4.340 0.002 0.000 0.266 124 R C -1.665 174.669 176.300 0.058 0.000 1.046 124 R CA -0.629 55.502 56.100 0.051 0.000 0.885 124 R CB 1.247 31.569 30.300 0.038 0.000 1.254 124 R HN -0.022 nan 8.270 nan 0.000 0.465 125 A N 1.433 124.277 122.820 0.039 0.000 2.589 125 A HA 0.579 4.901 4.320 0.002 0.000 0.296 125 A C -1.778 175.795 177.584 -0.017 0.000 1.062 125 A CA -0.829 51.223 52.037 0.025 0.000 0.686 125 A CB 2.298 21.323 19.000 0.042 0.000 1.282 125 A HN 0.813 nan 8.150 nan 0.000 0.404 126 N N 0.511 119.176 118.700 -0.058 0.000 2.369 126 N HA 0.387 5.128 4.740 0.002 0.000 0.287 126 N C -2.251 173.140 175.510 -0.198 0.000 1.067 126 N CA -0.203 52.779 53.050 -0.115 0.000 0.888 126 N CB 1.777 40.199 38.487 -0.108 0.000 1.616 126 N HN 0.700 nan 8.380 nan 0.000 0.482 127 Y N 3.676 123.721 120.300 -0.426 0.000 2.417 127 Y HA 0.605 5.156 4.550 0.002 0.000 0.336 127 Y C 0.176 175.829 175.900 -0.411 0.000 0.961 127 Y CA 0.337 58.105 58.100 -0.553 0.000 1.215 127 Y CB 0.441 38.349 38.460 -0.919 0.000 1.120 127 Y HN 0.762 nan 8.280 nan 0.000 0.499 128 G N 5.050 113.332 108.800 -0.864 0.000 2.600 128 G HA2 0.236 4.197 3.960 0.002 0.000 0.103 128 G HA3 0.236 4.197 3.960 0.002 0.000 0.103 128 G C -1.679 172.699 174.900 -0.870 0.000 1.090 128 G CA -0.966 43.673 45.100 -0.768 0.000 1.090 128 G HN 0.611 nan 8.290 nan 0.000 0.500 129 R N 0.045 120.183 120.500 -0.602 0.000 2.522 129 R HA 0.648 4.989 4.340 0.002 0.000 0.273 129 R C -0.248 175.927 176.300 -0.208 0.000 1.133 129 R CA -0.553 55.239 56.100 -0.512 0.000 0.969 129 R CB 1.331 31.471 30.300 -0.266 0.000 1.235 129 R HN 0.525 nan 8.270 nan 0.000 0.433 130 R N 1.715 122.184 120.500 -0.051 0.000 2.521 130 R HA 0.182 4.523 4.340 0.002 0.000 0.289 130 R C -0.559 175.805 176.300 0.107 0.000 0.936 130 R CA -0.152 55.965 56.100 0.028 0.000 1.089 130 R CB 1.203 31.512 30.300 0.015 0.000 1.348 130 R HN 0.438 nan 8.270 nan 0.000 0.536 131 Q N -0.826 119.093 119.800 0.199 0.000 2.347 131 Q HA 0.231 4.572 4.340 0.002 0.000 0.271 131 Q C -0.095 176.013 176.000 0.181 0.000 1.064 131 Q CA -0.511 55.393 55.803 0.167 0.000 0.800 131 Q CB 1.845 30.657 28.738 0.123 0.000 1.304 131 Q HN 0.032 nan 8.270 nan 0.000 0.438 132 H N 1.651 120.764 119.070 0.073 0.000 2.428 132 H HA -0.023 4.534 4.556 0.002 0.000 0.296 132 H C -0.224 175.141 175.328 0.061 0.000 1.062 132 H CA 1.452 57.542 56.048 0.070 0.000 1.350 132 H CB 0.802 30.593 29.762 0.049 0.000 1.403 132 H HN 0.623 nan 8.280 nan 0.000 0.533 133 D N 0.415 120.906 120.400 0.151 0.000 2.349 133 D HA 0.078 4.719 4.640 0.002 0.000 0.214 133 D C 0.171 176.458 176.300 -0.021 0.000 1.063 133 D CA 0.022 54.071 54.000 0.081 0.000 0.847 133 D CB 0.764 41.622 40.800 0.098 0.000 0.933 133 D HN 0.038 nan 8.370 nan 0.000 0.513 134 V N 0.819 120.680 119.914 -0.088 0.000 2.498 134 V HA 0.057 4.178 4.120 0.002 0.000 0.279 134 V C 0.847 176.782 176.094 -0.265 0.000 1.048 134 V CA -0.723 61.410 62.300 -0.278 0.000 0.967 134 V CB 1.218 32.687 31.823 -0.590 0.000 0.988 134 V HN 0.329 nan 8.190 nan 0.000 0.473 135 c N 4.196 122.682 118.600 -0.190 0.000 3.727 135 c HA -0.134 4.437 4.570 0.002 0.000 0.293 135 c C 1.612 175.798 174.090 0.159 0.000 1.339 135 c CA 0.940 57.277 56.329 0.013 0.000 2.150 135 c CB -2.549 39.972 42.510 0.019 0.000 1.383 135 c HN 1.154 nan 8.230 nan 0.000 0.614 136 S N -2.025 113.709 115.700 0.056 0.000 2.603 136 S HA 0.282 4.753 4.470 0.002 0.000 0.232 136 S C 0.332 174.928 174.600 -0.006 0.000 1.016 136 S CA -0.278 57.939 58.200 0.028 0.000 0.976 136 S CB 0.203 63.393 63.200 -0.016 0.000 0.921 136 S HN 0.540 nan 8.310 nan 0.000 0.516 137 I N 3.422 123.988 120.570 -0.005 0.000 2.742 137 I HA 0.200 4.371 4.170 0.002 0.000 0.287 137 I C 1.654 177.736 176.117 -0.058 0.000 1.186 137 I CA 1.647 62.934 61.300 -0.021 0.000 1.417 137 I CB -1.017 36.977 38.000 -0.011 0.000 1.377 137 I HN 0.613 nan 8.210 nan 0.000 0.556 138 G N 6.216 114.990 108.800 -0.044 0.000 2.203 138 G HA2 -0.264 3.697 3.960 0.002 0.000 0.263 138 G HA3 -0.264 3.697 3.960 0.002 0.000 0.263 138 G C 0.395 175.241 174.900 -0.090 0.000 1.012 138 G CA -0.177 44.888 45.100 -0.058 0.000 0.749 138 G HN 0.532 nan 8.290 nan 0.000 0.512 139 R N 0.415 120.862 120.500 -0.089 0.000 2.346 139 R HA 0.443 4.784 4.340 0.002 0.000 0.311 139 R C -2.155 174.116 176.300 -0.047 0.000 0.983 139 R CA -2.073 53.960 56.100 -0.113 0.000 0.880 139 R CB 1.055 31.270 30.300 -0.140 0.000 1.100 139 R HN 0.196 nan 8.270 nan 0.000 0.453 140 P HA 0.006 nan 4.420 nan 0.000 0.268 140 P C 0.868 178.133 177.300 -0.059 0.000 1.205 140 P CA -0.061 63.007 63.100 -0.053 0.000 0.771 140 P CB 0.356 31.984 31.700 -0.120 0.000 0.858 141 H N 2.622 121.709 119.070 0.028 0.000 2.394 141 H HA -0.226 4.331 4.556 0.002 0.000 0.297 141 H C 0.943 176.306 175.328 0.058 0.000 1.113 141 H CA 1.766 57.854 56.048 0.067 0.000 1.277 141 H CB -0.834 28.982 29.762 0.089 0.000 1.370 141 H HN 0.314 nan 8.280 nan 0.000 0.506 142 Q N 1.055 120.633 119.800 -0.369 0.000 2.152 142 Q HA -0.136 4.205 4.340 0.002 0.000 0.206 142 Q C 2.322 178.287 176.000 -0.059 0.000 0.985 142 Q CA 1.938 57.632 55.803 -0.181 0.000 0.863 142 Q CB -0.193 28.407 28.738 -0.230 0.000 0.904 142 Q HN 0.691 nan 8.270 nan 0.000 0.422 143 Q N -0.628 119.136 119.800 -0.059 0.000 2.482 143 Q HA 0.064 4.406 4.340 0.002 0.000 0.209 143 Q C 0.893 176.897 176.000 0.008 0.000 0.961 143 Q CA 0.441 56.241 55.803 -0.006 0.000 0.945 143 Q CB 0.334 29.078 28.738 0.011 0.000 1.012 143 Q HN 0.377 nan 8.270 nan 0.000 0.515 144 L N -0.979 120.226 121.223 -0.029 0.000 2.817 144 L HA 0.149 4.490 4.340 0.002 0.000 0.248 144 L C 1.958 178.809 176.870 -0.031 0.000 1.133 144 L CA -0.062 54.696 54.840 -0.137 0.000 0.935 144 L CB 0.100 41.885 42.059 -0.456 0.000 1.266 144 L HN 0.015 nan 8.230 nan 0.000 0.535 145 K N 1.237 121.689 120.400 0.086 0.000 2.032 145 K HA -0.166 4.155 4.320 0.002 0.000 0.209 145 K C 1.052 177.715 176.600 0.104 0.000 1.048 145 K CA 1.204 57.582 56.287 0.152 0.000 0.927 145 K CB 0.066 32.635 32.500 0.114 0.000 0.712 145 K HN 0.117 nan 8.250 nan 0.000 0.441 146 N N 1.506 120.232 118.700 0.044 0.000 2.400 146 N HA -0.045 4.696 4.740 0.002 0.000 0.267 146 N C -0.653 174.860 175.510 0.005 0.000 1.208 146 N CA 0.379 53.438 53.050 0.015 0.000 0.951 146 N CB 0.915 39.392 38.487 -0.016 0.000 1.227 146 N HN 0.249 nan 8.380 nan 0.000 0.488 147 T N -0.019 114.552 114.554 0.028 0.000 3.251 147 T HA 0.281 4.632 4.350 0.002 0.000 0.259 147 T C 0.155 174.853 174.700 -0.004 0.000 0.998 147 T CA -0.438 61.678 62.100 0.027 0.000 0.905 147 T CB -0.797 68.118 68.868 0.079 0.000 1.067 147 T HN 0.471 nan 8.240 nan 0.000 0.569 148 N N 0.139 118.823 118.700 -0.027 0.000 2.536 148 N HA 0.253 4.994 4.740 0.002 0.000 0.286 148 N C -0.810 174.662 175.510 -0.063 0.000 1.577 148 N CA -0.523 52.505 53.050 -0.037 0.000 0.883 148 N CB 0.691 39.167 38.487 -0.018 0.000 1.390 148 N HN 0.367 nan 8.380 nan 0.000 0.491 149 c N 2.188 120.725 118.600 -0.105 0.000 2.256 149 c HA 0.498 5.070 4.570 0.002 0.000 0.333 149 c C -0.290 173.700 174.090 -0.167 0.000 1.183 149 c CA -0.401 55.844 56.329 -0.141 0.000 1.692 149 c CB -1.712 40.682 42.510 -0.193 0.000 2.274 149 c HN 0.326 nan 8.230 nan 0.000 0.509 150 L N 5.281 126.435 121.223 -0.115 0.000 2.362 150 L HA 0.569 4.910 4.340 0.002 0.000 0.271 150 L C 0.082 176.911 176.870 -0.069 0.000 1.002 150 L CA -0.172 54.608 54.840 -0.099 0.000 0.818 150 L CB 1.955 43.976 42.059 -0.062 0.000 1.298 150 L HN 0.556 nan 8.230 nan 0.000 0.420 151 S N 0.883 116.549 115.700 -0.057 0.000 2.653 151 S HA 0.163 4.634 4.470 0.002 0.000 0.272 151 S C 0.662 175.266 174.600 0.007 0.000 1.221 151 S CA -0.701 57.497 58.200 -0.003 0.000 1.149 151 S CB 0.971 64.194 63.200 0.039 0.000 1.029 151 S HN 0.749 nan 8.310 nan 0.000 0.481 152 Q N 2.882 122.688 119.800 0.011 0.000 2.291 152 Q HA -0.076 4.265 4.340 0.002 0.000 0.206 152 Q C 1.247 177.265 176.000 0.030 0.000 0.976 152 Q CA 1.873 57.684 55.803 0.014 0.000 0.875 152 Q CB -0.396 28.349 28.738 0.011 0.000 0.927 152 Q HN 0.678 nan 8.270 nan 0.000 0.450 153 S N -0.929 114.800 115.700 0.048 0.000 2.605 153 S HA 0.098 4.569 4.470 0.002 0.000 0.217 153 S C 1.356 176.016 174.600 0.100 0.000 0.958 153 S CA 0.225 58.463 58.200 0.063 0.000 0.919 153 S CB 0.156 63.393 63.200 0.061 0.000 0.780 153 S HN 0.322 nan 8.310 nan 0.000 0.507 154 T N 2.879 117.492 114.554 0.098 0.000 2.708 154 T HA -0.113 4.238 4.350 0.002 0.000 0.266 154 T C 1.892 176.668 174.700 0.126 0.000 1.037 154 T CA 2.129 64.308 62.100 0.132 0.000 1.146 154 T CB -0.936 67.920 68.868 -0.020 0.000 0.865 154 T HN 0.563 nan 8.240 nan 0.000 0.435 155 T N 2.443 117.040 114.554 0.071 0.000 2.652 155 T HA -0.159 4.192 4.350 0.002 0.000 0.267 155 T C 2.506 177.244 174.700 0.064 0.000 1.039 155 T CA 1.818 63.956 62.100 0.063 0.000 1.153 155 T CB -0.577 68.317 68.868 0.043 0.000 0.863 155 T HN 0.632 nan 8.240 nan 0.000 0.428 156 S N 1.685 117.419 115.700 0.057 0.000 2.383 156 S HA -0.060 4.411 4.470 0.002 0.000 0.227 156 S C 1.933 176.557 174.600 0.041 0.000 1.026 156 S CA 0.802 59.027 58.200 0.042 0.000 0.981 156 S CB -0.332 62.887 63.200 0.032 0.000 0.818 156 S HN 0.471 nan 8.310 nan 0.000 0.472 157 K N 0.363 120.804 120.400 0.067 0.000 2.057 157 K HA 0.078 4.399 4.320 0.002 0.000 0.206 157 K C 2.288 178.909 176.600 0.034 0.000 1.050 157 K CA 1.353 57.664 56.287 0.039 0.000 0.935 157 K CB -0.274 32.262 32.500 0.059 0.000 0.715 157 K HN 0.326 nan 8.250 nan 0.000 0.439 158 M N 0.389 120.050 119.600 0.100 0.000 2.175 158 M HA -0.074 4.407 4.480 0.002 0.000 0.264 158 M C 2.426 178.739 176.300 0.023 0.000 1.063 158 M CA 1.292 56.637 55.300 0.075 0.000 1.119 158 M CB -1.004 31.662 32.600 0.110 0.000 1.377 158 M HN 0.145 nan 8.290 nan 0.000 0.415 159 A N -0.004 122.833 122.820 0.028 0.000 1.877 159 A HA -0.211 4.110 4.320 0.002 0.000 0.216 159 A C 2.148 179.732 177.584 -0.001 0.000 1.186 159 A CA 2.021 54.066 52.037 0.015 0.000 0.620 159 A CB -0.805 18.209 19.000 0.023 0.000 0.822 159 A HN 0.592 nan 8.150 nan 0.000 0.443 160 E N -0.416 119.781 120.200 -0.004 0.000 2.110 160 E HA -0.196 4.155 4.350 0.002 0.000 0.193 160 E C 2.186 178.769 176.600 -0.029 0.000 0.988 160 E CA 1.135 57.525 56.400 -0.017 0.000 0.804 160 E CB -0.063 29.625 29.700 -0.021 0.000 0.745 160 E HN 0.607 nan 8.360 nan 0.000 0.458 161 R N -0.986 119.491 120.500 -0.039 0.000 2.161 161 R HA 0.054 4.395 4.340 0.002 0.000 0.213 161 R C 2.002 178.272 176.300 -0.050 0.000 1.055 161 R CA 1.077 57.145 56.100 -0.053 0.000 0.996 161 R CB 0.198 30.453 30.300 -0.075 0.000 0.901 161 R HN 0.285 nan 8.270 nan 0.000 0.456 162 c N -0.509 118.064 118.600 -0.045 0.000 3.123 162 c HA 0.202 4.773 4.570 0.002 0.000 0.399 162 c C 0.091 174.154 174.090 -0.045 0.000 1.320 162 c CA -0.782 55.510 56.329 -0.061 0.000 1.949 162 c CB -0.003 42.449 42.510 -0.097 0.000 2.692 162 c HN 0.280 nan 8.230 nan 0.000 0.623 163 D N 1.086 121.472 120.400 -0.024 0.000 2.493 163 D HA 0.384 5.025 4.640 0.002 0.000 0.240 163 D C 1.253 177.549 176.300 -0.007 0.000 1.142 163 D CA 2.068 56.063 54.000 -0.007 0.000 0.872 163 D CB 0.174 40.976 40.800 0.004 0.000 1.173 163 D HN 0.588 nan 8.370 nan 0.000 0.467 164 G N 1.809 110.610 108.800 0.001 0.000 2.159 164 G HA2 -0.295 3.666 3.960 0.002 0.000 0.256 164 G HA3 -0.295 3.666 3.960 0.002 0.000 0.256 164 G C 0.306 175.205 174.900 -0.002 0.000 0.977 164 G CA 0.221 45.322 45.100 0.002 0.000 0.652 164 G HN 0.498 nan 8.290 nan 0.000 0.531 165 K N -0.759 119.635 120.400 -0.010 0.000 2.166 165 K HA 0.599 4.920 4.320 0.002 0.000 0.245 165 K C 1.188 177.782 176.600 -0.009 0.000 0.967 165 K CA -0.725 55.553 56.287 -0.015 0.000 0.863 165 K CB 1.599 34.081 32.500 -0.029 0.000 1.107 165 K HN 0.070 nan 8.250 nan 0.000 0.436 166 R N 0.917 121.414 120.500 -0.005 0.000 2.093 166 R HA -0.054 4.287 4.340 0.002 0.000 0.224 166 R C 0.193 176.491 176.300 -0.003 0.000 1.101 166 R CA 1.342 57.446 56.100 0.005 0.000 0.979 166 R CB 0.465 30.770 30.300 0.007 0.000 0.877 166 R HN 0.626 nan 8.270 nan 0.000 0.441 167 Q N -0.474 119.314 119.800 -0.020 0.000 2.379 167 Q HA 0.340 4.681 4.340 0.002 0.000 0.278 167 Q C -2.174 173.795 176.000 -0.052 0.000 1.068 167 Q CA -0.879 54.904 55.803 -0.033 0.000 0.816 167 Q CB 2.463 31.191 28.738 -0.016 0.000 1.387 167 Q HN 0.243 nan 8.270 nan 0.000 0.413 168 c N 4.428 122.983 118.600 -0.074 0.000 2.608 168 c HA 0.672 5.243 4.570 0.002 0.000 0.325 168 c C -1.489 172.564 174.090 -0.062 0.000 1.147 168 c CA -0.511 55.774 56.329 -0.075 0.000 1.359 168 c CB 0.936 43.383 42.510 -0.105 0.000 1.912 168 c HN 0.769 nan 8.230 nan 0.000 0.466 169 I N 6.639 127.181 120.570 -0.048 0.000 2.362 169 I HA 0.510 4.681 4.170 0.002 0.000 0.289 169 I C -0.374 175.717 176.117 -0.043 0.000 0.994 169 I CA -0.386 60.893 61.300 -0.035 0.000 1.158 169 I CB 1.432 39.417 38.000 -0.026 0.000 1.315 169 I HN 0.381 nan 8.210 nan 0.000 0.451 170 V N 6.323 126.219 119.914 -0.029 0.000 2.482 170 V HA 0.309 4.431 4.120 0.002 0.000 0.295 170 V C 0.260 176.345 176.094 -0.014 0.000 1.026 170 V CA -1.094 61.178 62.300 -0.047 0.000 0.856 170 V CB 2.165 33.972 31.823 -0.027 0.000 1.001 170 V HN 0.656 nan 8.190 nan 0.000 0.424 171 K N 3.387 123.754 120.400 -0.055 0.000 2.416 171 K HA 0.296 4.617 4.320 0.002 0.000 0.283 171 K C -0.439 176.174 176.600 0.021 0.000 1.037 171 K CA -0.256 56.018 56.287 -0.021 0.000 0.995 171 K CB 0.941 33.411 32.500 -0.050 0.000 0.938 171 K HN 0.525 nan 8.250 nan 0.000 0.475 172 V N 5.409 125.384 119.914 0.102 0.000 2.276 172 V HA 0.106 4.227 4.120 0.002 0.000 0.249 172 V C -0.241 175.929 176.094 0.126 0.000 1.160 172 V CA -0.040 62.369 62.300 0.182 0.000 1.042 172 V CB -0.452 31.489 31.823 0.197 0.000 1.224 172 V HN 0.892 nan 8.190 nan 0.000 0.496 173 S N 1.740 117.456 115.700 0.026 0.000 2.615 173 S HA 0.343 4.814 4.470 0.002 0.000 0.269 173 S C 0.335 174.907 174.600 -0.045 0.000 1.161 173 S CA -0.772 57.452 58.200 0.040 0.000 0.817 173 S CB 1.170 64.391 63.200 0.035 0.000 1.131 173 S HN 0.408 nan 8.310 nan 0.000 0.467 174 N N 1.156 119.902 118.700 0.076 0.000 2.289 174 N HA -0.125 4.616 4.740 0.002 0.000 0.184 174 N C 1.851 177.357 175.510 -0.007 0.000 1.016 174 N CA 1.203 54.302 53.050 0.082 0.000 0.872 174 N CB -0.222 38.340 38.487 0.126 0.000 0.973 174 N HN 0.753 nan 8.380 nan 0.000 0.433 175 S N -0.049 115.628 115.700 -0.039 0.000 2.442 175 S HA -0.065 4.407 4.470 0.002 0.000 0.236 175 S C 1.840 176.350 174.600 -0.150 0.000 1.007 175 S CA 0.759 58.916 58.200 -0.071 0.000 0.965 175 S CB -0.270 62.894 63.200 -0.059 0.000 0.773 175 S HN 0.069 nan 8.310 nan 0.000 0.504 176 V N -0.415 119.342 119.914 -0.262 0.000 2.521 176 V HA 0.250 4.371 4.120 0.002 0.000 0.239 176 V C 1.705 177.472 176.094 -0.545 0.000 1.053 176 V CA 0.947 62.950 62.300 -0.494 0.000 1.073 176 V CB -0.607 30.723 31.823 -0.821 0.000 0.746 176 V HN 0.480 nan 8.190 nan 0.000 0.476 177 F N 0.682 120.475 119.950 -0.262 0.000 2.746 177 F HA 0.581 5.109 4.527 0.002 0.000 0.297 177 F C 1.424 177.177 175.800 -0.078 0.000 1.113 177 F CA 0.537 58.403 58.000 -0.224 0.000 1.367 177 F CB -0.260 38.450 39.000 -0.482 0.000 1.111 177 F HN 0.287 nan 8.300 nan 0.000 0.590 178 G N 0.619 109.478 108.800 0.098 0.000 2.795 178 G HA2 -0.189 3.772 3.960 0.002 0.000 0.664 178 G HA3 -0.189 3.772 3.960 0.002 0.000 0.664 178 G C -1.361 173.662 174.900 0.205 0.000 1.381 178 G CA -0.650 44.517 45.100 0.113 0.000 0.853 178 G HN 0.137 nan 8.290 nan 0.000 0.545 179 D N 0.846 121.338 120.400 0.153 0.000 2.460 179 D HA 0.519 5.160 4.640 0.002 0.000 0.232 179 D C -0.192 176.160 176.300 0.088 0.000 1.079 179 D CA -1.662 52.432 54.000 0.156 0.000 0.864 179 D CB 1.309 42.171 40.800 0.103 0.000 1.048 179 D HN 0.159 nan 8.370 nan 0.000 0.523 180 P HA 0.036 nan 4.420 nan 0.000 0.229 180 P C 0.234 177.514 177.300 -0.034 0.000 1.160 180 P CA 0.168 63.272 63.100 0.007 0.000 0.777 180 P CB -0.038 31.645 31.700 -0.028 0.000 0.814 181 c N -2.348 116.222 118.600 -0.050 0.000 3.309 181 c HA 0.479 5.050 4.570 0.002 0.000 0.335 181 c C -0.260 173.807 174.090 -0.037 0.000 1.018 181 c CA -1.467 54.831 56.329 -0.052 0.000 1.326 181 c CB -0.660 41.798 42.510 -0.086 0.000 1.752 181 c HN 0.048 nan 8.230 nan 0.000 0.567 182 V N 5.060 124.969 119.914 -0.009 0.000 2.617 182 V HA 0.495 4.616 4.120 0.002 0.000 0.304 182 V C 1.470 177.564 176.094 -0.001 0.000 1.040 182 V CA 3.012 65.315 62.300 0.004 0.000 1.149 182 V CB 0.824 32.655 31.823 0.014 0.000 0.914 182 V HN 2.388 nan 8.190 nan 0.000 0.487 183 G N 3.968 112.772 108.800 0.007 0.000 2.194 183 G HA2 -0.199 3.762 3.960 0.002 0.000 0.236 183 G HA3 -0.199 3.762 3.960 0.002 0.000 0.236 183 G C 0.265 175.169 174.900 0.006 0.000 0.987 183 G CA 0.161 45.265 45.100 0.006 0.000 0.635 183 G HN 1.082 nan 8.290 nan 0.000 0.520 184 T N 0.405 114.956 114.554 -0.005 0.000 2.797 184 T HA 0.496 4.847 4.350 0.002 0.000 0.279 184 T C -0.567 174.138 174.700 0.009 0.000 0.991 184 T CA -0.396 61.697 62.100 -0.011 0.000 0.979 184 T CB 1.776 70.606 68.868 -0.063 0.000 0.943 184 T HN 0.342 nan 8.240 nan 0.000 0.444 185 Y N 3.695 123.955 120.300 -0.068 0.000 2.436 185 Y HA 0.330 4.881 4.550 0.002 0.000 0.336 185 Y C 0.507 176.363 175.900 -0.072 0.000 1.049 185 Y CA 0.081 58.154 58.100 -0.046 0.000 1.294 185 Y CB 0.297 38.745 38.460 -0.019 0.000 1.179 185 Y HN 0.522 nan 8.280 nan 0.000 0.520 186 K N 5.229 125.235 120.400 -0.657 0.000 2.288 186 K HA 0.518 4.840 4.320 0.002 0.000 0.234 186 K C -1.715 174.545 176.600 -0.567 0.000 1.037 186 K CA -0.872 55.003 56.287 -0.688 0.000 0.914 186 K CB 1.721 33.658 32.500 -0.939 0.000 1.197 186 K HN 0.660 nan 8.250 nan 0.000 0.471 187 Y N -1.953 118.063 120.300 -0.474 0.000 2.624 187 Y HA 0.515 5.066 4.550 0.002 0.000 0.334 187 Y C -1.744 174.076 175.900 -0.134 0.000 1.155 187 Y CA -1.534 56.425 58.100 -0.236 0.000 1.046 187 Y CB 0.595 38.947 38.460 -0.180 0.000 1.316 187 Y HN 0.303 nan 8.280 nan 0.000 0.457 188 L N 2.996 124.316 121.223 0.161 0.000 2.275 188 L HA 0.560 4.901 4.340 0.002 0.000 0.288 188 L C -1.070 175.892 176.870 0.153 0.000 1.046 188 L CA -0.034 54.846 54.840 0.068 0.000 0.805 188 L CB 0.982 43.068 42.059 0.046 0.000 1.193 188 L HN 0.770 nan 8.230 nan 0.000 0.426 189 D N 4.391 124.854 120.400 0.104 0.000 2.453 189 D HA 0.382 5.023 4.640 0.002 0.000 0.238 189 D C -1.481 174.868 176.300 0.082 0.000 1.088 189 D CA -0.087 53.996 54.000 0.138 0.000 0.854 189 D CB 1.526 42.430 40.800 0.174 0.000 1.076 189 D HN 0.374 nan 8.370 nan 0.000 0.533 190 V N 2.627 122.606 119.914 0.108 0.000 2.735 190 V HA 0.895 5.016 4.120 0.002 0.000 0.310 190 V C -1.224 174.977 176.094 0.178 0.000 1.061 190 V CA -0.499 61.879 62.300 0.130 0.000 0.913 190 V CB 1.607 33.511 31.823 0.135 0.000 1.005 190 V HN 0.720 nan 8.190 nan 0.000 0.428 191 A N 6.131 129.054 122.820 0.171 0.000 2.356 191 A HA 0.966 5.287 4.320 0.002 0.000 0.310 191 A C -1.353 176.365 177.584 0.224 0.000 1.075 191 A CA -0.446 51.675 52.037 0.140 0.000 0.746 191 A CB 1.298 20.332 19.000 0.057 0.000 1.221 191 A HN 1.650 nan 8.150 nan 0.000 0.443 192 Y N -0.595 119.718 120.300 0.021 0.000 2.655 192 Y HA 0.846 5.397 4.550 0.002 0.000 0.336 192 Y C -0.142 175.768 175.900 0.017 0.000 1.154 192 Y CA -0.571 57.541 58.100 0.020 0.000 1.055 192 Y CB 0.909 39.383 38.460 0.023 0.000 1.295 192 Y HN 0.780 nan 8.280 nan 0.000 0.465 193 T N -1.759 112.875 114.554 0.133 0.000 2.926 193 T HA 0.625 4.976 4.350 0.002 0.000 0.289 193 T C -1.277 173.507 174.700 0.141 0.000 1.054 193 T CA -0.821 61.303 62.100 0.040 0.000 1.015 193 T CB 1.309 70.194 68.868 0.027 0.000 1.167 193 T HN 0.883 nan 8.240 nan 0.000 0.526 194 c N 2.586 121.234 118.600 0.080 0.000 2.258 194 c HA 0.606 5.177 4.570 0.002 0.000 0.321 194 c C -0.007 174.117 174.090 0.056 0.000 1.168 194 c CA -0.716 55.669 56.329 0.093 0.000 1.531 194 c CB -1.220 41.339 42.510 0.081 0.000 2.095 194 c HN 0.832 nan 8.230 nan 0.000 0.449 195 D N 0.000 120.434 120.400 0.056 0.000 6.856 195 D HA 0.000 4.641 4.640 0.002 0.000 0.175 195 D CA 0.000 54.023 54.000 0.039 0.000 0.868 195 D CB 0.000 40.822 40.800 0.037 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683