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 1vox_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 R N 0.539 121.029 120.500 -0.018 0.000 3.246 3 R HA 0.234 4.574 4.340 -0.000 0.000 0.144 3 R C 1.623 177.912 176.300 -0.018 0.000 0.772 3 R CA 0.530 56.617 56.100 -0.021 0.000 1.364 3 R CB -0.258 30.028 30.300 -0.023 0.000 1.665 3 R HN 0.511 nan 8.270 nan 0.000 0.520 4 R N 0.815 121.306 120.500 -0.016 0.000 2.117 4 R HA -0.005 4.335 4.340 -0.000 0.000 0.243 4 R C 0.179 176.472 176.300 -0.012 0.000 1.143 4 R CA 1.455 57.547 56.100 -0.013 0.000 0.968 4 R CB -0.082 30.211 30.300 -0.011 0.000 0.863 4 R HN 0.031 nan 8.270 nan 0.000 0.444 5 R N -0.941 119.552 120.500 -0.011 0.000 2.771 5 R HA 0.296 4.636 4.340 -0.000 0.000 0.274 5 R C 0.114 176.408 176.300 -0.010 0.000 0.987 5 R CA -0.713 55.381 56.100 -0.010 0.000 0.908 5 R CB 1.661 31.956 30.300 -0.007 0.000 1.213 5 R HN -0.051 nan 8.270 nan 0.000 0.468 6 R N 1.217 121.712 120.500 -0.008 0.000 2.334 6 R HA 0.210 4.550 4.340 -0.000 0.000 0.212 6 R C 0.189 176.486 176.300 -0.005 0.000 0.897 6 R CA 0.971 57.066 56.100 -0.008 0.000 1.056 6 R CB 0.328 30.623 30.300 -0.008 0.000 1.046 6 R HN 0.831 nan 8.270 nan 0.000 0.513 7 A N 0.966 123.783 122.820 -0.004 0.000 6.226 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.254 7 A C -0.809 176.775 177.584 -0.000 0.000 2.160 7 A CA 0.966 53.001 52.037 -0.002 0.000 0.705 7 A CB -0.759 18.240 19.000 -0.002 0.000 1.036 7 A HN 0.481 nan 8.150 nan 0.000 0.366 8 E N -1.335 118.866 120.200 0.001 0.000 2.302 8 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 8 E C -0.879 175.723 176.600 0.004 0.000 0.897 8 E CA -0.735 55.666 56.400 0.003 0.000 0.809 8 E CB 1.829 31.531 29.700 0.003 0.000 1.270 8 E HN 0.741 nan 8.360 nan 0.000 0.410 9 V N 3.025 122.942 119.914 0.005 0.000 2.814 9 V HA -0.056 4.064 4.120 -0.000 0.000 0.307 9 V C 0.555 176.653 176.094 0.007 0.000 1.089 9 V CA 0.494 62.798 62.300 0.006 0.000 1.212 9 V CB -0.015 31.813 31.823 0.008 0.000 0.912 9 V HN 0.572 nan 8.190 nan 0.000 0.497 10 R N 3.371 123.875 120.500 0.007 0.000 2.221 10 R HA 0.372 4.712 4.340 -0.000 0.000 0.327 10 R C -0.497 175.809 176.300 0.009 0.000 1.033 10 R CA -0.722 55.383 56.100 0.007 0.000 0.887 10 R CB 0.613 30.916 30.300 0.006 0.000 1.057 10 R HN 0.606 nan 8.270 nan 0.000 0.455 11 Q N 2.538 122.344 119.800 0.010 0.000 2.244 11 Q HA 0.030 4.370 4.340 -0.000 0.000 0.278 11 Q C -0.442 175.564 176.000 0.010 0.000 1.093 11 Q CA 0.153 55.963 55.803 0.011 0.000 0.916 11 Q CB 0.229 28.974 28.738 0.012 0.000 1.159 11 Q HN 0.282 nan 8.270 nan 0.000 0.384 12 L N 2.745 123.975 121.223 0.011 0.000 2.506 12 L HA -0.080 4.260 4.340 -0.000 0.000 0.281 12 L C 0.620 177.495 176.870 0.008 0.000 1.228 12 L CA 0.676 55.522 54.840 0.009 0.000 0.850 12 L CB 0.254 42.319 42.059 0.011 0.000 1.110 12 L HN 0.501 nan 8.230 nan 0.000 0.496 13 Q N 5.025 124.828 119.800 0.004 0.000 2.276 13 Q HA 0.121 4.461 4.340 -0.000 0.000 0.267 13 Q C -1.868 174.134 176.000 0.003 0.000 1.135 13 Q CA -1.404 54.401 55.803 0.004 0.000 0.910 13 Q CB 0.006 28.744 28.738 0.001 0.000 1.271 13 Q HN 0.387 nan 8.270 nan 0.000 0.417 14 P HA -0.139 nan 4.420 nan 0.000 0.272 14 P C 0.084 177.389 177.300 0.009 0.000 1.239 14 P CA -0.171 62.936 63.100 0.012 0.000 0.807 14 P CB 0.717 32.429 31.700 0.021 0.000 0.951 15 D N -0.926 119.482 120.400 0.014 0.000 2.354 15 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 15 D C 0.902 177.225 176.300 0.037 0.000 1.250 15 D CA -0.024 53.988 54.000 0.019 0.000 0.911 15 D CB 0.356 41.180 40.800 0.039 0.000 1.163 15 D HN 0.043 nan 8.370 nan 0.000 0.456 16 L N 1.609 122.860 121.223 0.047 0.000 2.641 16 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 16 L C 2.216 179.112 176.870 0.043 0.000 1.049 16 L CA 0.238 55.102 54.840 0.040 0.000 0.866 16 L CB -1.251 40.827 42.059 0.033 0.000 1.264 16 L HN 0.305 nan 8.230 nan 0.000 0.483 17 V N -0.828 119.132 119.914 0.076 0.000 2.626 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 17 V C 1.767 177.760 176.094 -0.168 0.000 1.067 17 V CA 1.729 64.030 62.300 0.001 0.000 1.081 17 V CB -0.587 31.291 31.823 0.091 0.000 0.686 17 V HN 0.356 nan 8.190 nan 0.000 0.468 18 Y N -0.697 119.585 120.300 -0.030 0.000 2.441 18 Y HA 0.531 5.081 4.550 -0.000 0.000 0.266 18 Y C 1.547 177.444 175.900 -0.005 0.000 1.093 18 Y CA -0.022 58.067 58.100 -0.018 0.000 1.246 18 Y CB 0.252 38.699 38.460 -0.022 0.000 1.262 18 Y HN 0.203 nan 8.280 nan 0.000 0.518 19 G N 2.224 111.111 108.800 0.145 0.000 2.587 19 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.245 19 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.245 19 G C -0.912 174.040 174.900 0.087 0.000 0.959 19 G CA 0.411 45.562 45.100 0.084 0.000 1.268 19 G HN 0.331 nan 8.290 nan 0.000 0.448 20 D N 0.876 121.315 120.400 0.066 0.000 2.625 20 D HA 0.176 4.816 4.640 -0.000 0.000 0.203 20 D C 1.308 177.626 176.300 0.030 0.000 1.230 20 D CA 0.109 54.143 54.000 0.056 0.000 0.784 20 D CB 1.141 41.984 40.800 0.073 0.000 1.936 20 D HN 0.782 nan 8.370 nan 0.000 0.522 21 V N 2.226 122.157 119.914 0.028 0.000 2.343 21 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 21 V C 2.450 178.553 176.094 0.015 0.000 1.051 21 V CA 1.083 63.394 62.300 0.018 0.000 1.036 21 V CB -0.864 30.971 31.823 0.021 0.000 0.654 21 V HN 0.531 nan 8.190 nan 0.000 0.451 22 L N 0.269 121.501 121.223 0.015 0.000 2.263 22 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 22 L C 2.437 179.315 176.870 0.013 0.000 1.111 22 L CA 1.583 56.425 54.840 0.004 0.000 0.773 22 L CB -1.123 40.921 42.059 -0.026 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.439 23 V N -0.833 119.080 119.914 -0.001 0.000 2.256 23 V HA -0.220 3.900 4.120 -0.000 0.000 0.240 23 V C 2.458 178.523 176.094 -0.048 0.000 1.036 23 V CA 2.097 64.379 62.300 -0.030 0.000 1.008 23 V CB -1.136 30.634 31.823 -0.087 0.000 0.648 23 V HN 0.641 nan 8.190 nan 0.000 0.453 24 T N -1.015 113.499 114.554 -0.067 0.000 3.139 24 T HA 0.019 4.369 4.350 -0.000 0.000 0.267 24 T C 1.616 176.309 174.700 -0.013 0.000 1.164 24 T CA 0.985 63.037 62.100 -0.080 0.000 1.075 24 T CB -0.392 68.440 68.868 -0.060 0.000 0.904 24 T HN 0.454 nan 8.240 nan 0.000 0.540 25 A N 2.342 125.183 122.820 0.033 0.000 1.844 25 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 25 A C 1.856 179.534 177.584 0.156 0.000 1.217 25 A CA 1.523 53.609 52.037 0.081 0.000 0.644 25 A CB -1.461 17.589 19.000 0.083 0.000 0.850 25 A HN 0.446 nan 8.150 nan 0.000 0.456 26 F N 0.883 120.850 119.950 0.028 0.000 2.202 26 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 26 F C 2.025 177.870 175.800 0.075 0.000 1.082 26 F CA 1.078 59.112 58.000 0.057 0.000 1.313 26 F CB -0.559 38.491 39.000 0.083 0.000 1.024 26 F HN 0.228 nan 8.300 nan 0.000 0.495 27 I N 0.069 120.647 120.570 0.014 0.000 2.194 27 I HA -0.410 3.760 4.170 -0.000 0.000 0.246 27 I C 2.280 178.325 176.117 -0.121 0.000 1.093 27 I CA 1.522 62.758 61.300 -0.106 0.000 1.355 27 I CB -0.727 37.157 38.000 -0.193 0.000 1.046 27 I HN 0.133 nan 8.210 nan 0.000 0.413 28 N N 0.875 119.540 118.700 -0.059 0.000 2.137 28 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 28 N C 1.758 177.235 175.510 -0.055 0.000 1.017 28 N CA 1.328 54.355 53.050 -0.039 0.000 0.859 28 N CB -0.053 38.434 38.487 -0.000 0.000 1.002 28 N HN 0.292 nan 8.380 nan 0.000 0.428 29 K N 0.312 120.664 120.400 -0.079 0.000 2.211 29 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 29 K C 2.028 178.492 176.600 -0.225 0.000 1.052 29 K CA 0.063 56.298 56.287 -0.088 0.000 0.973 29 K CB 0.017 32.547 32.500 0.050 0.000 0.766 29 K HN 0.252 nan 8.250 nan 0.000 0.466 30 I N 1.401 121.699 120.570 -0.452 0.000 2.423 30 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 30 I C 1.667 177.686 176.117 -0.164 0.000 1.151 30 I CA 0.540 61.586 61.300 -0.425 0.000 1.421 30 I CB -0.233 37.531 38.000 -0.393 0.000 1.079 30 I HN 0.128 nan 8.210 nan 0.000 0.431 31 M N 4.331 123.862 119.600 -0.114 0.000 2.922 31 M HA 0.027 4.507 4.480 -0.000 0.000 0.294 31 M C 0.643 176.918 176.300 -0.042 0.000 1.556 31 M CA 0.080 55.347 55.300 -0.055 0.000 1.568 31 M CB -0.218 32.356 32.600 -0.043 0.000 1.462 31 M HN 0.158 nan 8.290 nan 0.000 0.489 32 R N 3.323 123.803 120.500 -0.034 0.000 2.537 32 R HA 0.073 4.413 4.340 -0.000 0.000 0.280 32 R C -0.129 176.163 176.300 -0.014 0.000 1.058 32 R CA -0.022 56.065 56.100 -0.022 0.000 1.057 32 R CB 0.425 30.716 30.300 -0.016 0.000 0.973 32 R HN 0.757 nan 8.270 nan 0.000 0.438 33 D N 1.307 121.700 120.400 -0.011 0.000 4.137 33 D HA -0.213 4.427 4.640 -0.000 0.000 0.214 33 D C 0.480 176.775 176.300 -0.008 0.000 1.236 33 D CA 2.814 56.809 54.000 -0.008 0.000 2.360 33 D CB -1.315 39.481 40.800 -0.005 0.000 1.205 33 D HN 0.981 nan 8.370 nan 0.000 0.406 34 G N 1.328 110.123 108.800 -0.010 0.000 2.525 34 G HA2 0.198 4.158 3.960 -0.000 0.000 0.234 34 G HA3 0.198 4.158 3.960 -0.000 0.000 0.234 34 G C -0.747 174.148 174.900 -0.008 0.000 3.352 34 G CA 0.305 45.400 45.100 -0.010 0.000 0.863 34 G HN 0.414 nan 8.290 nan 0.000 0.529 35 K N 1.454 121.849 120.400 -0.007 0.000 2.690 35 K HA 0.424 4.744 4.320 -0.000 0.000 0.243 35 K C 0.889 177.487 176.600 -0.004 0.000 0.982 35 K CA -0.905 55.379 56.287 -0.004 0.000 0.955 35 K CB 0.878 33.377 32.500 -0.001 0.000 1.185 35 K HN 0.116 nan 8.250 nan 0.000 0.467 36 K N 2.848 123.244 120.400 -0.007 0.000 2.519 36 K HA -0.139 4.181 4.320 -0.000 0.000 0.196 36 K C 0.969 177.569 176.600 -0.001 0.000 1.041 36 K CA 1.275 57.556 56.287 -0.009 0.000 0.954 36 K CB 0.095 32.588 32.500 -0.011 0.000 0.774 36 K HN 0.665 nan 8.250 nan 0.000 0.480 37 N N -0.279 118.424 118.700 0.005 0.000 2.349 37 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 37 N C 1.854 177.380 175.510 0.026 0.000 1.024 37 N CA 0.173 53.229 53.050 0.010 0.000 0.869 37 N CB 0.067 38.554 38.487 -0.001 0.000 1.022 37 N HN 0.035 nan 8.380 nan 0.000 0.433 38 L N 2.082 123.320 121.223 0.025 0.000 1.951 38 L HA -0.185 4.155 4.340 -0.000 0.000 0.222 38 L C 2.289 179.212 176.870 0.088 0.000 1.078 38 L CA 2.412 57.277 54.840 0.042 0.000 0.778 38 L CB -1.079 40.997 42.059 0.028 0.000 0.893 38 L HN 0.207 nan 8.230 nan 0.000 0.436 39 A N -0.633 122.237 122.820 0.083 0.000 1.978 39 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 39 A C 2.183 179.863 177.584 0.161 0.000 1.170 39 A CA 1.691 53.818 52.037 0.150 0.000 0.636 39 A CB -1.281 17.753 19.000 0.057 0.000 0.810 39 A HN 0.692 nan 8.150 nan 0.000 0.448 40 A N -1.361 121.508 122.820 0.082 0.000 2.265 40 A HA 0.206 4.526 4.320 -0.000 0.000 0.213 40 A C 1.807 179.551 177.584 0.267 0.000 1.255 40 A CA 0.658 52.761 52.037 0.110 0.000 0.862 40 A CB -0.299 18.738 19.000 0.062 0.000 0.852 40 A HN 0.566 nan 8.150 nan 0.000 0.484 41 R N -1.438 119.227 120.500 0.274 0.000 2.561 41 R HA 0.268 4.608 4.340 -0.000 0.000 0.213 41 R C 0.836 177.350 176.300 0.356 0.000 0.885 41 R CA 0.204 56.440 56.100 0.226 0.000 1.002 41 R CB 0.046 30.373 30.300 0.045 0.000 1.432 41 R HN 0.502 nan 8.270 nan 0.000 0.651 42 I N 1.013 121.792 120.570 0.349 0.000 3.528 42 I HA -0.053 4.117 4.170 -0.000 0.000 0.298 42 I C 0.577 176.803 176.117 0.182 0.000 1.281 42 I CA 1.018 62.457 61.300 0.232 0.000 1.269 42 I CB -0.103 37.975 38.000 0.130 0.000 1.013 42 I HN 0.037 nan 8.210 nan 0.000 0.512 43 F N -1.043 119.014 119.950 0.179 0.000 2.727 43 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 43 F C 1.214 177.042 175.800 0.046 0.000 1.107 43 F CA -0.385 57.654 58.000 0.065 0.000 1.277 43 F CB -0.181 38.798 39.000 -0.035 0.000 1.079 43 F HN -0.034 nan 8.300 nan 0.000 0.594 44 Y N 1.433 121.861 120.300 0.214 0.000 2.497 44 Y HA 0.004 4.554 4.550 -0.000 0.000 0.345 44 Y C 1.338 177.292 175.900 0.090 0.000 1.204 44 Y CA 0.101 58.293 58.100 0.153 0.000 1.265 44 Y CB -0.921 37.614 38.460 0.125 0.000 1.121 44 Y HN 0.253 nan 8.280 nan 0.000 0.493 45 D N -3.766 116.726 120.400 0.152 0.000 1.927 45 D HA 0.046 4.686 4.640 -0.000 0.000 0.390 45 D C 1.821 178.129 176.300 0.014 0.000 1.045 45 D CA 0.674 54.720 54.000 0.078 0.000 0.947 45 D CB -0.684 40.154 40.800 0.064 0.000 1.818 45 D HN 0.092 nan 8.370 nan 0.000 0.543 46 A N 1.559 124.356 122.820 -0.040 0.000 1.883 46 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 46 A C 2.634 180.178 177.584 -0.067 0.000 1.186 46 A CA 2.750 54.720 52.037 -0.112 0.000 0.624 46 A CB -1.358 17.458 19.000 -0.306 0.000 0.822 46 A HN 0.666 nan 8.150 nan 0.000 0.444 47 C N -0.899 118.379 119.300 -0.038 0.000 2.446 47 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 47 C C 2.374 177.374 174.990 0.016 0.000 1.275 47 C CA 1.011 60.024 59.018 -0.008 0.000 1.727 47 C CB -1.341 26.401 27.740 0.003 0.000 2.010 47 C HN 0.559 nan 8.230 nan 0.000 0.486 48 K N 1.173 121.591 120.400 0.030 0.000 2.280 48 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 48 K C 1.832 178.444 176.600 0.020 0.000 1.047 48 K CA 1.242 57.551 56.287 0.037 0.000 0.942 48 K CB -0.292 32.239 32.500 0.051 0.000 0.739 48 K HN 0.615 nan 8.250 nan 0.000 0.457 49 I N 1.036 121.610 120.570 0.006 0.000 2.142 49 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 49 I C 2.183 178.302 176.117 0.004 0.000 1.078 49 I CA 1.454 62.752 61.300 -0.002 0.000 1.343 49 I CB -0.315 37.676 38.000 -0.015 0.000 1.046 49 I HN 0.099 nan 8.210 nan 0.000 0.405 50 I N 0.010 120.583 120.570 0.005 0.000 2.127 50 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 50 I C 2.657 178.785 176.117 0.017 0.000 1.075 50 I CA 1.374 62.680 61.300 0.011 0.000 1.334 50 I CB -0.659 37.349 38.000 0.013 0.000 1.040 50 I HN 0.364 nan 8.210 nan 0.000 0.405 51 Q N 0.968 120.782 119.800 0.023 0.000 2.297 51 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 51 Q C 1.427 177.440 176.000 0.021 0.000 0.981 51 Q CA 1.601 57.421 55.803 0.027 0.000 0.876 51 Q CB 0.205 28.965 28.738 0.036 0.000 0.921 51 Q HN 0.636 nan 8.270 nan 0.000 0.446 52 E N -0.627 119.584 120.200 0.017 0.000 3.015 52 E HA -0.014 4.336 4.350 -0.000 0.000 0.334 52 E C 1.625 178.231 176.600 0.010 0.000 0.651 52 E CA -0.166 56.242 56.400 0.013 0.000 1.585 52 E CB 0.112 29.818 29.700 0.010 0.000 2.009 52 E HN -0.052 nan 8.360 nan 0.000 0.525 53 K N 0.748 121.152 120.400 0.006 0.000 2.108 53 K HA -0.147 4.173 4.320 -0.000 0.000 0.219 53 K C 0.773 177.380 176.600 0.011 0.000 1.054 53 K CA 1.701 57.992 56.287 0.007 0.000 0.945 53 K CB -0.996 31.507 32.500 0.005 0.000 0.728 53 K HN 0.138 nan 8.250 nan 0.000 0.462 54 T N 0.352 114.913 114.554 0.012 0.000 2.851 54 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 54 T C 1.306 176.014 174.700 0.013 0.000 0.977 54 T CA 0.068 62.176 62.100 0.013 0.000 1.126 54 T CB 1.504 70.381 68.868 0.014 0.000 0.916 54 T HN 0.413 nan 8.240 nan 0.000 0.529 55 G N 2.365 111.173 108.800 0.012 0.000 2.740 55 G HA2 0.010 3.970 3.960 -0.000 0.000 0.208 55 G HA3 0.010 3.970 3.960 -0.000 0.000 0.208 55 G C 0.323 175.230 174.900 0.013 0.000 1.148 55 G CA 0.430 45.537 45.100 0.012 0.000 0.795 55 G HN 0.540 nan 8.290 nan 0.000 0.526 56 Q N -0.524 119.286 119.800 0.015 0.000 2.413 56 Q HA 0.450 4.790 4.340 -0.000 0.000 0.276 56 Q C -0.472 175.542 176.000 0.023 0.000 1.099 56 Q CA -0.651 55.163 55.803 0.018 0.000 0.814 56 Q CB 1.757 30.506 28.738 0.019 0.000 1.379 56 Q HN 0.332 nan 8.270 nan 0.000 0.436 57 E N 2.650 122.866 120.200 0.027 0.000 2.390 57 E HA 0.032 4.382 4.350 -0.000 0.000 0.261 57 E C -1.436 175.187 176.600 0.039 0.000 1.076 57 E CA -1.472 54.949 56.400 0.035 0.000 0.905 57 E CB 0.475 30.199 29.700 0.040 0.000 0.984 57 E HN 0.401 nan 8.360 nan 0.000 0.427 58 P HA -0.212 nan 4.420 nan 0.000 0.216 58 P C 1.459 178.788 177.300 0.049 0.000 1.150 58 P CA 1.002 64.124 63.100 0.036 0.000 0.843 58 P CB 0.178 31.895 31.700 0.028 0.000 0.787 59 L N 0.123 121.385 121.223 0.065 0.000 2.129 59 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 59 L C 2.185 179.106 176.870 0.085 0.000 1.087 59 L CA 1.980 56.869 54.840 0.081 0.000 0.757 59 L CB -1.095 41.015 42.059 0.084 0.000 0.896 59 L HN -0.213 nan 8.230 nan 0.000 0.434 60 K N -0.440 119.999 120.400 0.064 0.000 2.442 60 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 60 K C 0.484 177.141 176.600 0.096 0.000 1.042 60 K CA 0.377 56.702 56.287 0.063 0.000 0.958 60 K CB -0.315 32.208 32.500 0.039 0.000 0.766 60 K HN 0.229 nan 8.250 nan 0.000 0.474 61 V N 3.192 123.162 119.914 0.093 0.000 2.008 61 V HA -0.017 4.103 4.120 -0.000 0.000 0.262 61 V C 1.008 177.184 176.094 0.135 0.000 1.580 61 V CA -0.195 62.156 62.300 0.086 0.000 1.515 61 V CB -1.298 30.551 31.823 0.043 0.000 1.474 61 V HN 0.019 nan 8.190 nan 0.000 0.504 62 F N 2.855 122.803 119.950 -0.003 0.000 2.069 62 F HA 0.136 4.663 4.527 -0.000 0.000 0.287 62 F C 1.757 177.554 175.800 -0.005 0.000 1.369 62 F CA 0.757 58.756 58.000 -0.001 0.000 1.125 62 F CB 0.100 39.101 39.000 0.001 0.000 0.947 62 F HN 0.109 nan 8.300 nan 0.000 0.508 63 K N 1.169 121.428 120.400 -0.235 0.000 3.025 63 K HA -0.072 4.248 4.320 -0.000 0.000 0.260 63 K C 1.300 177.841 176.600 -0.098 0.000 1.023 63 K CA 0.077 56.192 56.287 -0.287 0.000 1.194 63 K CB -0.155 32.230 32.500 -0.191 0.000 1.094 63 K HN 0.322 nan 8.250 nan 0.000 0.460 64 Q N 1.098 120.864 119.800 -0.056 0.000 2.226 64 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 64 Q C 1.673 177.628 176.000 -0.074 0.000 0.975 64 Q CA 1.758 57.538 55.803 -0.038 0.000 0.866 64 Q CB -0.040 28.688 28.738 -0.016 0.000 0.915 64 Q HN 0.411 nan 8.270 nan 0.000 0.440 65 A N -0.502 122.258 122.820 -0.100 0.000 1.835 65 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 65 A C 2.217 179.731 177.584 -0.117 0.000 1.199 65 A CA 1.864 53.833 52.037 -0.113 0.000 0.615 65 A CB -1.133 17.791 19.000 -0.126 0.000 0.838 65 A HN 0.250 nan 8.150 nan 0.000 0.444 66 V N 0.865 120.710 119.914 -0.115 0.000 2.370 66 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 66 V C 2.594 178.632 176.094 -0.093 0.000 1.068 66 V CA 2.722 64.965 62.300 -0.096 0.000 1.061 66 V CB -1.130 30.641 31.823 -0.087 0.000 0.656 66 V HN 0.822 nan 8.190 nan 0.000 0.455 67 E N 1.963 122.113 120.200 -0.085 0.000 2.023 67 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 67 E C 1.780 178.314 176.600 -0.110 0.000 1.003 67 E CA 2.229 58.583 56.400 -0.076 0.000 0.809 67 E CB -0.515 29.152 29.700 -0.054 0.000 0.755 67 E HN 0.696 nan 8.360 nan 0.000 0.449 68 N N -0.272 118.347 118.700 -0.134 0.000 2.461 68 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 68 N C -0.163 175.168 175.510 -0.298 0.000 1.134 68 N CA 0.698 53.635 53.050 -0.189 0.000 0.878 68 N CB 1.051 39.435 38.487 -0.173 0.000 0.972 68 N HN 0.097 nan 8.380 nan 0.000 0.456 69 V N 0.596 120.354 119.914 -0.261 0.000 2.727 69 V HA 0.228 4.348 4.120 -0.000 0.000 0.336 69 V C 0.243 176.218 176.094 -0.199 0.000 1.228 69 V CA -0.307 61.792 62.300 -0.335 0.000 1.270 69 V CB 0.159 31.848 31.823 -0.224 0.000 1.486 69 V HN -0.023 nan 8.190 nan 0.000 0.638 70 K N 3.466 123.762 120.400 -0.172 0.000 2.606 70 K HA 0.369 4.689 4.320 -0.000 0.000 0.196 70 K C -2.464 174.089 176.600 -0.079 0.000 1.048 70 K CA -1.181 55.050 56.287 -0.092 0.000 1.017 70 K CB 2.121 34.580 32.500 -0.068 0.000 1.413 70 K HN 0.342 nan 8.250 nan 0.000 0.568 71 P HA 0.246 nan 4.420 nan 0.000 0.307 71 P C -0.127 177.176 177.300 0.004 0.000 1.306 71 P CA -0.385 62.698 63.100 -0.029 0.000 0.742 71 P CB 0.969 32.678 31.700 0.014 0.000 1.349 72 R N -1.736 118.775 120.500 0.019 0.000 2.509 72 R HA 0.312 4.652 4.340 -0.000 0.000 0.297 72 R C 0.370 176.698 176.300 0.047 0.000 0.951 72 R CA -0.086 56.029 56.100 0.026 0.000 1.103 72 R CB 0.207 30.515 30.300 0.013 0.000 1.283 72 R HN 0.362 nan 8.270 nan 0.000 0.534 73 M N 0.397 120.034 119.600 0.062 0.000 2.821 73 M HA 0.446 4.926 4.480 -0.000 0.000 0.294 73 M C -0.278 176.081 176.300 0.097 0.000 1.195 73 M CA -0.887 54.462 55.300 0.082 0.000 0.784 73 M CB 1.389 34.037 32.600 0.080 0.000 1.755 73 M HN 0.022 nan 8.290 nan 0.000 0.477 74 E N -0.866 119.396 120.200 0.103 0.000 2.402 74 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 74 E C -1.779 174.873 176.600 0.086 0.000 1.131 74 E CA -1.016 55.443 56.400 0.097 0.000 0.884 74 E CB 1.365 31.117 29.700 0.087 0.000 1.564 74 E HN 0.244 nan 8.360 nan 0.000 0.456 75 V N 1.104 121.057 119.914 0.064 0.000 2.370 75 V HA 0.586 4.706 4.120 -0.000 0.000 0.279 75 V C 0.113 176.232 176.094 0.043 0.000 1.029 75 V CA -0.301 62.029 62.300 0.050 0.000 0.870 75 V CB 0.557 32.394 31.823 0.024 0.000 0.984 75 V HN 0.576 nan 8.190 nan 0.000 0.451 76 R N 2.428 122.957 120.500 0.047 0.000 3.132 76 R HA 0.823 5.163 4.340 -0.000 0.000 0.257 76 R C -1.003 175.311 176.300 0.023 0.000 1.203 76 R CA -0.777 55.342 56.100 0.031 0.000 1.008 76 R CB 1.823 32.148 30.300 0.042 0.000 1.378 76 R HN 0.595 nan 8.270 nan 0.000 0.448 77 S N -0.280 115.421 115.700 0.003 0.000 2.547 77 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 77 S C -1.907 172.673 174.600 -0.033 0.000 1.150 77 S CA -0.759 57.438 58.200 -0.007 0.000 0.850 77 S CB 1.763 64.955 63.200 -0.014 0.000 1.118 77 S HN 0.530 nan 8.310 nan 0.000 0.461 78 R N 2.440 122.921 120.500 -0.031 0.000 2.633 78 R HA 0.372 4.712 4.340 -0.000 0.000 0.255 78 R C -1.555 174.728 176.300 -0.029 0.000 1.106 78 R CA -0.566 55.508 56.100 -0.044 0.000 0.959 78 R CB 1.306 31.593 30.300 -0.022 0.000 1.259 78 R HN 0.768 nan 8.270 nan 0.000 0.453 79 R N 1.831 122.308 120.500 -0.037 0.000 2.573 79 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 79 R C 0.076 176.375 176.300 -0.002 0.000 1.009 79 R CA -0.461 55.621 56.100 -0.029 0.000 1.059 79 R CB 1.931 32.206 30.300 -0.040 0.000 1.112 79 R HN 0.452 nan 8.270 nan 0.000 0.517 80 V N -0.820 119.095 119.914 0.001 0.000 3.668 80 V HA 0.350 4.470 4.120 -0.000 0.000 0.199 80 V C 0.636 176.738 176.094 0.014 0.000 1.241 80 V CA 0.586 62.901 62.300 0.025 0.000 1.308 80 V CB 0.910 32.758 31.823 0.041 0.000 1.411 80 V HN 0.970 nan 8.190 nan 0.000 0.535 81 G N -1.173 107.628 108.800 0.002 0.000 4.783 81 G HA2 0.483 4.443 3.960 -0.000 0.000 0.225 81 G HA3 0.483 4.443 3.960 -0.000 0.000 0.225 81 G C 0.351 175.246 174.900 -0.009 0.000 1.572 81 G CA 0.514 45.613 45.100 -0.001 0.000 1.037 81 G HN 1.104 nan 8.290 nan 0.000 0.487 82 G N -1.392 107.393 108.800 -0.025 0.000 3.827 82 G HA2 0.566 4.526 3.960 -0.000 0.000 0.218 82 G HA3 0.566 4.526 3.960 -0.000 0.000 0.218 82 G C 0.309 175.168 174.900 -0.068 0.000 0.892 82 G CA 1.374 46.454 45.100 -0.034 0.000 0.857 82 G HN 1.658 nan 8.290 nan 0.000 0.508 83 A N -0.117 122.644 122.820 -0.097 0.000 2.486 83 A HA 0.816 5.136 4.320 -0.000 0.000 0.289 83 A C -1.333 176.110 177.584 -0.235 0.000 1.176 83 A CA -0.479 51.435 52.037 -0.205 0.000 0.757 83 A CB 1.647 20.478 19.000 -0.281 0.000 1.337 83 A HN 0.466 nan 8.150 nan 0.000 0.423 84 N N 0.254 118.724 118.700 -0.383 0.000 2.504 84 N HA 0.424 5.164 4.740 -0.000 0.000 0.280 84 N C -2.295 173.014 175.510 -0.335 0.000 1.052 84 N CA 0.046 52.941 53.050 -0.259 0.000 0.887 84 N CB 0.990 39.385 38.487 -0.153 0.000 1.323 84 N HN 0.600 nan 8.380 nan 0.000 0.509 85 Y N 1.512 121.818 120.300 0.010 0.000 2.354 85 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 85 Y C 0.071 175.980 175.900 0.014 0.000 1.011 85 Y CA -1.056 57.060 58.100 0.027 0.000 1.099 85 Y CB 1.895 40.386 38.460 0.053 0.000 1.179 85 Y HN 0.291 nan 8.280 nan 0.000 0.442 86 Q N 2.824 122.760 119.800 0.226 0.000 2.264 86 Q HA 0.062 4.402 4.340 -0.000 0.000 0.296 86 Q C -0.683 175.394 176.000 0.128 0.000 1.103 86 Q CA 0.132 56.014 55.803 0.132 0.000 0.967 86 Q CB 0.487 29.297 28.738 0.119 0.000 1.090 86 Q HN 0.318 nan 8.270 nan 0.000 0.379 87 V N 6.973 126.915 119.914 0.046 0.000 2.277 87 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 87 V C -1.727 174.431 176.094 0.107 0.000 1.036 87 V CA -1.538 60.735 62.300 -0.045 0.000 0.821 87 V CB 0.620 32.260 31.823 -0.304 0.000 1.052 87 V HN 0.692 nan 8.190 nan 0.000 0.462 88 P HA 0.544 nan 4.420 nan 0.000 0.278 88 P C -0.610 176.846 177.300 0.260 0.000 1.258 88 P CA -0.293 62.936 63.100 0.215 0.000 0.811 88 P CB 1.935 33.748 31.700 0.189 0.000 1.063 89 M N -2.170 117.539 119.600 0.182 0.000 2.890 89 M HA 0.342 4.822 4.480 -0.000 0.000 0.523 89 M C -0.463 175.910 176.300 0.121 0.000 2.136 89 M CA -0.752 54.652 55.300 0.173 0.000 0.698 89 M CB 0.178 32.896 32.600 0.197 0.000 3.856 89 M HN 0.198 nan 8.290 nan 0.000 0.473 90 E N 1.873 122.140 120.200 0.112 0.000 2.608 90 E HA 0.276 4.626 4.350 -0.000 0.000 0.259 90 E C -1.396 175.250 176.600 0.076 0.000 0.951 90 E CA -0.006 56.446 56.400 0.086 0.000 0.945 90 E CB 0.603 30.353 29.700 0.085 0.000 0.916 90 E HN 0.364 nan 8.360 nan 0.000 0.477 91 V N 4.249 124.201 119.914 0.062 0.000 2.547 91 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 91 V C -0.086 176.035 176.094 0.045 0.000 1.040 91 V CA -0.498 61.835 62.300 0.055 0.000 0.913 91 V CB 1.697 33.551 31.823 0.051 0.000 0.992 91 V HN 0.785 nan 8.190 nan 0.000 0.449 92 S N 4.273 119.998 115.700 0.042 0.000 2.513 92 S HA 0.547 5.017 4.470 -0.000 0.000 0.299 92 S C -1.817 172.800 174.600 0.028 0.000 1.087 92 S CA -1.521 56.700 58.200 0.034 0.000 1.012 92 S CB 2.181 65.401 63.200 0.034 0.000 1.044 92 S HN 0.567 nan 8.310 nan 0.000 0.485 93 P HA -0.149 nan 4.420 nan 0.000 0.225 93 P C 1.361 178.670 177.300 0.014 0.000 1.148 93 P CA 0.653 63.761 63.100 0.014 0.000 0.779 93 P CB 0.106 31.813 31.700 0.011 0.000 0.780 94 R N 1.797 122.308 120.500 0.019 0.000 2.143 94 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 94 R C 2.366 178.677 176.300 0.018 0.000 1.126 94 R CA 2.275 58.386 56.100 0.018 0.000 0.927 94 R CB -1.475 28.837 30.300 0.021 0.000 0.860 94 R HN 0.060 nan 8.270 nan 0.000 0.433 95 R N -0.549 119.966 120.500 0.024 0.000 2.173 95 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 95 R C 2.393 178.711 176.300 0.030 0.000 1.035 95 R CA 0.785 56.901 56.100 0.027 0.000 1.004 95 R CB 0.081 30.400 30.300 0.031 0.000 0.917 95 R HN 0.454 nan 8.270 nan 0.000 0.462 96 Q N 0.649 120.467 119.800 0.029 0.000 2.133 96 Q HA -0.323 4.017 4.340 -0.000 0.000 0.208 96 Q C 2.089 178.094 176.000 0.008 0.000 0.991 96 Q CA 2.371 58.191 55.803 0.027 0.000 0.867 96 Q CB -0.154 28.591 28.738 0.013 0.000 0.911 96 Q HN 0.563 nan 8.270 nan 0.000 0.417 97 Q N 0.044 119.841 119.800 -0.004 0.000 2.030 97 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 97 Q C 2.027 178.017 176.000 -0.017 0.000 0.986 97 Q CA 1.976 57.766 55.803 -0.023 0.000 0.843 97 Q CB -0.352 28.374 28.738 -0.020 0.000 0.904 97 Q HN 0.150 nan 8.270 nan 0.000 0.420 98 S N 1.767 117.470 115.700 0.005 0.000 2.357 98 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 98 S C 2.047 176.652 174.600 0.009 0.000 1.031 98 S CA 1.225 59.434 58.200 0.015 0.000 0.982 98 S CB -0.401 62.817 63.200 0.030 0.000 0.853 98 S HN 0.307 nan 8.310 nan 0.000 0.458 99 L N 1.639 122.882 121.223 0.032 0.000 2.191 99 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 99 L C 2.643 179.582 176.870 0.114 0.000 1.103 99 L CA 0.913 55.796 54.840 0.072 0.000 0.769 99 L CB -0.868 41.260 42.059 0.116 0.000 0.908 99 L HN 0.332 nan 8.230 nan 0.000 0.438 100 A N 0.160 123.004 122.820 0.041 0.000 2.225 100 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 100 A C 1.950 179.480 177.584 -0.089 0.000 1.164 100 A CA 1.170 53.203 52.037 -0.005 0.000 0.710 100 A CB -0.506 18.456 19.000 -0.062 0.000 0.780 100 A HN 0.502 nan 8.150 nan 0.000 0.473 101 L N -2.381 118.730 121.223 -0.187 0.000 2.766 101 L HA 0.252 4.592 4.340 -0.000 0.000 0.242 101 L C 2.049 178.624 176.870 -0.492 0.000 1.136 101 L CA -0.049 54.433 54.840 -0.598 0.000 0.933 101 L CB -0.102 41.402 42.059 -0.925 0.000 1.241 101 L HN 0.316 nan 8.230 nan 0.000 0.522 102 R N 0.819 121.259 120.500 -0.101 0.000 2.082 102 R HA -0.164 4.176 4.340 -0.000 0.000 0.228 102 R C 2.118 178.400 176.300 -0.031 0.000 1.140 102 R CA 2.015 58.074 56.100 -0.068 0.000 0.920 102 R CB -0.245 29.961 30.300 -0.157 0.000 0.828 102 R HN 0.360 nan 8.270 nan 0.000 0.430 103 W N 1.395 122.640 121.300 -0.092 0.000 2.308 103 W HA -0.257 4.403 4.660 -0.000 0.000 0.301 103 W C 1.948 178.438 176.519 -0.048 0.000 1.220 103 W CA 1.062 58.372 57.345 -0.057 0.000 1.240 103 W CB -0.479 28.945 29.460 -0.060 0.000 1.142 103 W HN 0.270 nan 8.180 nan 0.000 0.521 104 L N -0.441 120.851 121.223 0.114 0.000 2.051 104 L HA -0.300 4.040 4.340 -0.000 0.000 0.214 104 L C 2.267 179.257 176.870 0.200 0.000 1.076 104 L CA 1.436 56.323 54.840 0.079 0.000 0.758 104 L CB -1.850 40.121 42.059 -0.145 0.000 0.890 104 L HN -0.185 nan 8.230 nan 0.000 0.433 105 V N 0.686 120.746 119.914 0.244 0.000 2.214 105 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 105 V C 2.632 178.799 176.094 0.122 0.000 1.051 105 V CA 2.398 64.844 62.300 0.243 0.000 1.003 105 V CB -1.071 30.871 31.823 0.199 0.000 0.635 105 V HN 0.601 nan 8.190 nan 0.000 0.447 106 Q N 2.094 121.932 119.800 0.063 0.000 2.181 106 Q HA -0.107 4.233 4.340 -0.000 0.000 0.205 106 Q C 1.796 177.836 176.000 0.066 0.000 0.980 106 Q CA 2.183 58.008 55.803 0.036 0.000 0.862 106 Q CB -0.972 27.756 28.738 -0.018 0.000 0.905 106 Q HN 0.565 nan 8.270 nan 0.000 0.429 107 A N -0.128 122.752 122.820 0.101 0.000 2.252 107 A HA 0.537 4.857 4.320 -0.000 0.000 0.207 107 A C 1.626 179.261 177.584 0.085 0.000 1.194 107 A CA 0.637 52.734 52.037 0.099 0.000 0.809 107 A CB -0.298 18.776 19.000 0.123 0.000 0.814 107 A HN 0.513 nan 8.150 nan 0.000 0.482 108 A N -1.057 121.815 122.820 0.087 0.000 2.628 108 A HA 0.308 4.628 4.320 -0.000 0.000 0.267 108 A C 1.004 178.621 177.584 0.056 0.000 1.159 108 A CA 0.075 52.158 52.037 0.077 0.000 0.972 108 A CB 0.203 19.265 19.000 0.103 0.000 1.211 108 A HN 0.396 nan 8.150 nan 0.000 0.576 109 N N -0.560 118.170 118.700 0.050 0.000 2.984 109 N HA 0.041 4.781 4.740 -0.000 0.000 0.235 109 N C -0.007 175.521 175.510 0.030 0.000 1.025 109 N CA 0.083 53.154 53.050 0.036 0.000 1.173 109 N CB -0.405 38.100 38.487 0.031 0.000 1.615 109 N HN 0.154 nan 8.380 nan 0.000 0.560 110 Q N 2.170 121.987 119.800 0.028 0.000 2.580 110 Q HA 0.154 4.494 4.340 -0.000 0.000 0.232 110 Q C -0.591 175.425 176.000 0.026 0.000 1.326 110 Q CA 0.647 56.465 55.803 0.023 0.000 0.887 110 Q CB -0.322 28.428 28.738 0.020 0.000 1.617 110 Q HN 0.239 nan 8.270 nan 0.000 0.554 111 R N 1.986 122.502 120.500 0.027 0.000 2.564 111 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 111 R C -1.902 174.415 176.300 0.028 0.000 1.031 111 R CA -1.467 54.650 56.100 0.028 0.000 0.904 111 R CB 1.502 31.826 30.300 0.039 0.000 1.199 111 R HN 0.162 nan 8.270 nan 0.000 0.443 112 P HA 0.045 nan 4.420 nan 0.000 0.253 112 P C -0.582 176.742 177.300 0.040 0.000 1.508 112 P CA 0.346 63.461 63.100 0.025 0.000 0.883 112 P CB 0.570 32.279 31.700 0.015 0.000 1.519 113 E N 0.465 120.697 120.200 0.053 0.000 3.491 113 E HA 0.411 4.761 4.350 -0.000 0.000 0.337 113 E C 0.851 177.478 176.600 0.045 0.000 0.545 113 E CA -0.504 55.938 56.400 0.070 0.000 2.130 113 E CB 0.802 30.575 29.700 0.121 0.000 2.087 113 E HN 0.057 nan 8.360 nan 0.000 0.434 114 R N -0.086 120.438 120.500 0.040 0.000 3.460 114 R HA 0.465 4.805 4.340 -0.000 0.000 0.219 114 R C 0.058 176.369 176.300 0.018 0.000 1.633 114 R CA -0.917 55.197 56.100 0.023 0.000 0.940 114 R CB 0.020 30.328 30.300 0.013 0.000 1.845 114 R HN 0.036 nan 8.270 nan 0.000 0.528 115 R N 0.575 121.081 120.500 0.010 0.000 2.919 115 R HA -0.047 4.293 4.340 -0.000 0.000 0.271 115 R C 1.257 177.560 176.300 0.006 0.000 0.995 115 R CA 0.780 56.884 56.100 0.007 0.000 1.158 115 R CB -0.154 30.148 30.300 0.003 0.000 1.071 115 R HN 0.757 nan 8.270 nan 0.000 0.476 116 A N 1.404 124.226 122.820 0.003 0.000 1.869 116 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 116 A C 2.297 179.872 177.584 -0.015 0.000 1.203 116 A CA 2.551 54.585 52.037 -0.005 0.000 0.638 116 A CB -1.442 17.551 19.000 -0.011 0.000 0.831 116 A HN 0.818 nan 8.150 nan 0.000 0.450 117 A N -0.734 122.076 122.820 -0.016 0.000 1.894 117 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 117 A C 2.273 179.840 177.584 -0.029 0.000 1.237 117 A CA 2.904 54.928 52.037 -0.023 0.000 0.660 117 A CB -1.450 17.543 19.000 -0.012 0.000 0.835 117 A HN 0.741 nan 8.150 nan 0.000 0.461 118 V N 0.104 120.001 119.914 -0.027 0.000 2.287 118 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 118 V C 2.622 178.710 176.094 -0.009 0.000 1.053 118 V CA 2.329 64.600 62.300 -0.047 0.000 1.027 118 V CB -1.010 30.789 31.823 -0.040 0.000 0.646 118 V HN 0.539 nan 8.190 nan 0.000 0.447 119 R N -0.105 120.410 120.500 0.024 0.000 2.091 119 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 119 R C 2.270 178.600 176.300 0.051 0.000 1.136 119 R CA 1.873 58.008 56.100 0.059 0.000 0.959 119 R CB -0.636 29.690 30.300 0.043 0.000 0.856 119 R HN 0.459 nan 8.270 nan 0.000 0.437 120 I N 1.100 121.675 120.570 0.007 0.000 2.091 120 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 120 I C 2.792 178.913 176.117 0.006 0.000 1.061 120 I CA 1.612 62.903 61.300 -0.015 0.000 1.317 120 I CB -0.711 37.247 38.000 -0.070 0.000 1.031 120 I HN 0.169 nan 8.210 nan 0.000 0.401 121 A N -0.041 122.777 122.820 -0.005 0.000 1.859 121 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 121 A C 2.103 179.732 177.584 0.076 0.000 1.198 121 A CA 1.933 53.971 52.037 0.001 0.000 0.629 121 A CB -1.512 17.456 19.000 -0.054 0.000 0.830 121 A HN 0.558 nan 8.150 nan 0.000 0.446 122 H N -2.104 116.963 119.070 -0.005 0.000 2.566 122 H HA 0.020 4.576 4.556 -0.000 0.000 0.277 122 H C 1.424 176.753 175.328 0.000 0.000 1.046 122 H CA 0.663 56.710 56.048 -0.001 0.000 1.172 122 H CB 0.327 30.090 29.762 0.002 0.000 1.319 122 H HN 0.582 nan 8.280 nan 0.000 0.621 123 E N -0.829 119.436 120.200 0.109 0.000 2.489 123 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 123 E C 1.746 178.365 176.600 0.032 0.000 0.814 123 E CA -0.090 56.343 56.400 0.056 0.000 1.348 123 E CB 0.174 29.906 29.700 0.054 0.000 1.334 123 E HN 0.241 nan 8.360 nan 0.000 0.672 124 L N 0.636 121.876 121.223 0.027 0.000 1.971 124 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 124 L C 2.611 179.487 176.870 0.010 0.000 1.072 124 L CA 1.941 56.786 54.840 0.010 0.000 0.758 124 L CB -0.505 41.555 42.059 0.002 0.000 0.889 124 L HN 0.284 nan 8.230 nan 0.000 0.433 125 M N 0.012 119.625 119.600 0.021 0.000 2.358 125 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 125 M C 0.225 176.528 176.300 0.005 0.000 1.064 125 M CA 1.550 56.860 55.300 0.016 0.000 1.093 125 M CB -0.228 32.391 32.600 0.031 0.000 1.401 125 M HN 0.149 nan 8.290 nan 0.000 0.440 126 D N 1.295 121.698 120.400 0.005 0.000 2.494 126 D HA 0.140 4.780 4.640 -0.000 0.000 0.249 126 D C 0.032 176.317 176.300 -0.025 0.000 1.223 126 D CA 0.294 54.287 54.000 -0.011 0.000 0.865 126 D CB 0.023 40.818 40.800 -0.008 0.000 0.974 126 D HN 0.334 nan 8.370 nan 0.000 0.491 127 A N -0.060 122.744 122.820 -0.027 0.000 3.105 127 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 127 A C 0.627 178.183 177.584 -0.046 0.000 0.977 127 A CA -0.141 51.868 52.037 -0.045 0.000 1.020 127 A CB 0.220 19.196 19.000 -0.040 0.000 1.098 127 A HN 0.221 nan 8.150 nan 0.000 0.497 128 A N -0.597 122.196 122.820 -0.045 0.000 1.681 128 A HA 0.477 4.797 4.320 -0.000 0.000 0.160 128 A C 1.354 178.910 177.584 -0.046 0.000 1.621 128 A CA 0.470 52.483 52.037 -0.040 0.000 1.937 128 A CB -0.140 18.845 19.000 -0.024 0.000 1.902 128 A HN 0.153 nan 8.150 nan 0.000 1.132 129 E N 0.416 120.594 120.200 -0.037 0.000 2.000 129 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 129 E C 0.921 177.492 176.600 -0.048 0.000 1.011 129 E CA 1.808 58.185 56.400 -0.037 0.000 0.836 129 E CB -0.401 29.282 29.700 -0.028 0.000 0.778 129 E HN 1.177 nan 8.360 nan 0.000 0.462 130 G N 1.247 110.019 108.800 -0.047 0.000 3.487 130 G HA2 0.044 4.004 3.960 -0.000 0.000 0.235 130 G HA3 0.044 4.004 3.960 -0.000 0.000 0.235 130 G C -0.895 173.980 174.900 -0.042 0.000 3.868 130 G CA -0.342 44.725 45.100 -0.054 0.000 0.522 130 G HN 0.126 nan 8.290 nan 0.000 0.295 131 K N 0.338 120.715 120.400 -0.038 0.000 2.450 131 K HA 0.884 5.204 4.320 -0.000 0.000 0.257 131 K C 0.656 177.239 176.600 -0.028 0.000 0.953 131 K CA -0.529 55.739 56.287 -0.032 0.000 0.844 131 K CB 2.501 34.980 32.500 -0.035 0.000 1.103 131 K HN 1.383 nan 8.250 nan 0.000 0.429 132 G N 1.801 110.590 108.800 -0.018 0.000 2.253 132 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.190 132 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.190 132 G C 0.262 175.178 174.900 0.026 0.000 1.274 132 G CA -0.259 44.840 45.100 -0.002 0.000 1.275 132 G HN 0.742 nan 8.290 nan 0.000 0.518 133 G N -0.112 108.724 108.800 0.060 0.000 2.759 133 G HA2 0.630 4.590 3.960 -0.000 0.000 0.208 133 G HA3 0.630 4.590 3.960 -0.000 0.000 0.208 133 G C 1.601 176.632 174.900 0.219 0.000 1.076 133 G CA 2.010 47.189 45.100 0.131 0.000 0.789 133 G HN 1.663 nan 8.290 nan 0.000 0.546 134 A N 1.030 123.917 122.820 0.112 0.000 1.848 134 A HA 0.076 4.396 4.320 -0.000 0.000 0.211 134 A C 2.425 179.761 177.584 -0.413 0.000 1.225 134 A CA 2.069 54.057 52.037 -0.082 0.000 0.637 134 A CB -1.099 17.845 19.000 -0.094 0.000 0.867 134 A HN 0.375 nan 8.150 nan 0.000 0.463 135 V N 1.024 120.758 119.914 -0.300 0.000 2.453 135 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 135 V C 2.602 178.585 176.094 -0.186 0.000 1.068 135 V CA 2.382 64.509 62.300 -0.288 0.000 1.070 135 V CB -0.916 30.800 31.823 -0.177 0.000 0.664 135 V HN 0.575 nan 8.190 nan 0.000 0.461 136 K N 1.214 121.562 120.400 -0.086 0.000 1.971 136 K HA -0.232 4.088 4.320 -0.000 0.000 0.221 136 K C 2.180 178.800 176.600 0.034 0.000 1.050 136 K CA 2.090 58.369 56.287 -0.013 0.000 0.967 136 K CB -0.462 32.054 32.500 0.027 0.000 0.733 136 K HN 0.444 nan 8.250 nan 0.000 0.445 137 K N 0.977 121.470 120.400 0.155 0.000 2.152 137 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 137 K C 2.184 179.007 176.600 0.371 0.000 1.048 137 K CA 1.282 57.777 56.287 0.346 0.000 0.933 137 K CB -0.139 32.727 32.500 0.610 0.000 0.721 137 K HN 0.211 nan 8.250 nan 0.000 0.447 138 K N 2.067 122.444 120.400 -0.037 0.000 2.032 138 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 138 K C 1.545 178.077 176.600 -0.113 0.000 1.048 138 K CA 1.843 57.891 56.287 -0.398 0.000 0.927 138 K CB -0.010 31.920 32.500 -0.951 0.000 0.712 138 K HN 0.203 nan 8.250 nan 0.000 0.441 139 E N 0.643 120.783 120.200 -0.100 0.000 2.150 139 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 139 E C 1.821 178.426 176.600 0.008 0.000 0.985 139 E CA 1.126 57.496 56.400 -0.050 0.000 0.814 139 E CB 0.008 29.675 29.700 -0.054 0.000 0.752 139 E HN 0.402 nan 8.360 nan 0.000 0.466 140 D N 0.534 120.963 120.400 0.048 0.000 2.097 140 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 140 D C 2.103 178.451 176.300 0.080 0.000 0.989 140 D CA 1.171 55.211 54.000 0.067 0.000 0.827 140 D CB -0.123 40.734 40.800 0.094 0.000 0.966 140 D HN 0.062 nan 8.370 nan 0.000 0.456 141 V N 1.752 121.746 119.914 0.133 0.000 2.568 141 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 141 V C 2.156 178.302 176.094 0.087 0.000 1.072 141 V CA 1.634 64.017 62.300 0.140 0.000 1.084 141 V CB -0.657 31.312 31.823 0.244 0.000 0.676 141 V HN 0.231 nan 8.190 nan 0.000 0.469 142 E N 0.100 120.334 120.200 0.056 0.000 2.152 142 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 142 E C 2.323 178.934 176.600 0.017 0.000 0.983 142 E CA 0.639 57.055 56.400 0.026 0.000 0.818 142 E CB -0.209 29.491 29.700 -0.001 0.000 0.758 142 E HN 0.556 nan 8.360 nan 0.000 0.467 143 R N 0.433 120.944 120.500 0.018 0.000 2.285 143 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 143 R C 0.680 176.985 176.300 0.007 0.000 1.068 143 R CA 0.483 56.587 56.100 0.007 0.000 1.004 143 R CB 0.026 30.331 30.300 0.008 0.000 0.873 143 R HN 0.147 nan 8.270 nan 0.000 0.467 144 M N 0.599 120.214 119.600 0.024 0.000 3.663 144 M HA 0.197 4.677 4.480 -0.000 0.000 0.198 144 M C 0.192 176.503 176.300 0.019 0.000 1.365 144 M CA -0.022 55.295 55.300 0.028 0.000 1.595 144 M CB -0.682 31.951 32.600 0.055 0.000 1.120 144 M HN 0.053 nan 8.290 nan 0.000 0.522 145 A N -0.304 122.509 122.820 -0.012 0.000 3.891 145 A HA 0.819 5.139 4.320 -0.000 0.000 0.173 145 A C 0.777 178.312 177.584 -0.082 0.000 0.735 145 A CA -0.144 51.868 52.037 -0.040 0.000 0.892 145 A CB 0.933 19.916 19.000 -0.028 0.000 1.601 145 A HN 0.379 nan 8.150 nan 0.000 0.796 146 E N -1.729 118.416 120.200 -0.091 0.000 3.437 146 E HA -0.334 4.016 4.350 -0.000 0.000 0.407 146 E C 1.191 177.696 176.600 -0.159 0.000 1.489 146 E CA 2.029 58.367 56.400 -0.102 0.000 1.375 146 E CB -2.004 27.652 29.700 -0.074 0.000 1.472 146 E HN 1.543 nan 8.360 nan 0.000 0.418 147 A N 2.073 124.803 122.820 -0.148 0.000 2.324 147 A HA 0.093 4.413 4.320 -0.000 0.000 0.240 147 A C 1.033 178.444 177.584 -0.288 0.000 1.347 147 A CA 0.804 52.731 52.037 -0.183 0.000 1.036 147 A CB -0.498 18.431 19.000 -0.119 0.000 0.917 147 A HN 0.371 nan 8.150 nan 0.000 0.519 148 N N -1.327 117.139 118.700 -0.391 0.000 2.072 148 N HA 0.007 4.747 4.740 -0.000 0.000 0.246 148 N C 1.421 176.573 175.510 -0.598 0.000 1.215 148 N CA -0.008 52.715 53.050 -0.546 0.000 0.799 148 N CB -0.070 38.366 38.487 -0.086 0.000 1.407 148 N HN 0.530 nan 8.380 nan 0.000 0.489 149 R N 1.635 121.945 120.500 -0.317 0.000 2.249 149 R HA 0.064 4.404 4.340 -0.000 0.000 0.230 149 R C 1.593 177.785 176.300 -0.180 0.000 1.121 149 R CA 1.187 57.178 56.100 -0.182 0.000 0.997 149 R CB 0.049 30.281 30.300 -0.114 0.000 0.867 149 R HN 0.134 nan 8.270 nan 0.000 0.465 150 A N -0.024 122.602 122.820 -0.323 0.000 2.066 150 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 150 A C 0.533 178.130 177.584 0.022 0.000 1.157 150 A CA 0.386 52.342 52.037 -0.135 0.000 0.670 150 A CB -0.221 18.691 19.000 -0.147 0.000 0.804 150 A HN 0.446 nan 8.150 nan 0.000 0.453 151 Y N -0.312 120.012 120.300 0.039 0.000 2.734 151 Y HA 0.383 4.933 4.550 -0.000 0.000 0.353 151 Y C 1.309 177.226 175.900 0.028 0.000 1.244 151 Y CA -0.434 57.678 58.100 0.019 0.000 1.950 151 Y CB -0.231 38.267 38.460 0.064 0.000 2.028 151 Y HN 0.322 nan 8.280 nan 0.000 0.421 152 A N 0.599 123.503 122.820 0.139 0.000 1.878 152 A HA -0.032 4.288 4.320 -0.000 0.000 0.201 152 A C 1.931 179.578 177.584 0.107 0.000 1.831 152 A CA 0.200 52.310 52.037 0.122 0.000 1.050 152 A CB -0.372 18.694 19.000 0.110 0.000 1.063 152 A HN 0.658 nan 8.150 nan 0.000 0.588 153 H N -0.788 118.280 119.070 -0.003 0.000 2.353 153 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 153 H C 0.257 175.627 175.328 0.070 0.000 1.090 153 H CA 0.922 56.969 56.048 -0.001 0.000 1.327 153 H CB -1.074 28.649 29.762 -0.066 0.000 1.383 153 H HN 0.524 nan 8.280 nan 0.000 0.508 154 Y N 2.175 122.007 120.300 -0.780 0.000 2.730 154 Y HA 0.060 4.610 4.550 -0.000 0.000 0.354 154 Y C 1.220 176.859 175.900 -0.434 0.000 1.139 154 Y CA -0.483 57.189 58.100 -0.714 0.000 1.516 154 Y CB 0.437 38.381 38.460 -0.860 0.000 1.204 154 Y HN 0.206 nan 8.280 nan 0.000 0.520 155 R N 2.364 122.770 120.500 -0.158 0.000 2.287 155 R HA -0.010 4.330 4.340 -0.000 0.000 0.197 155 R C -0.319 176.084 176.300 0.171 0.000 0.900 155 R CA -0.230 55.879 56.100 0.014 0.000 1.052 155 R CB 0.527 30.860 30.300 0.054 0.000 1.117 155 R HN 0.607 nan 8.270 nan 0.000 0.568 156 W N 0.000 121.272 121.300 -0.047 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 156 W CB 0.000 29.413 29.460 -0.078 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535