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 2qnh_1_h 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 0.000 177.593 177.584 0.016 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 R N -0.162 120.350 120.500 0.020 0.000 2.040 3 R HA 0.359 4.699 4.340 -0.000 0.000 0.209 3 R C 0.292 176.617 176.300 0.043 0.000 1.281 3 R CA 1.202 57.319 56.100 0.029 0.000 1.064 3 R CB 0.068 30.384 30.300 0.026 0.000 0.950 3 R HN 0.594 nan 8.270 nan 0.000 0.462 4 R N 0.429 120.956 120.500 0.044 0.000 2.836 4 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 4 R C -1.470 174.850 176.300 0.032 0.000 1.010 4 R CA -1.190 54.941 56.100 0.052 0.000 0.930 4 R CB 1.026 31.379 30.300 0.089 0.000 1.218 4 R HN 0.057 nan 8.270 nan 0.000 0.473 5 R N -0.994 119.519 120.500 0.022 0.000 2.828 5 R HA 0.402 4.742 4.340 -0.000 0.000 0.280 5 R C -1.531 174.765 176.300 -0.006 0.000 1.020 5 R CA -1.005 55.100 56.100 0.008 0.000 0.855 5 R CB 0.412 30.716 30.300 0.007 0.000 1.278 5 R HN 0.685 nan 8.270 nan 0.000 0.495 6 R N 1.603 122.096 120.500 -0.013 0.000 2.229 6 R HA 0.730 5.070 4.340 -0.000 0.000 0.332 6 R C 0.016 176.304 176.300 -0.020 0.000 0.989 6 R CA 0.067 56.152 56.100 -0.025 0.000 0.842 6 R CB 1.390 31.672 30.300 -0.030 0.000 1.119 6 R HN 0.988 nan 8.270 nan 0.000 0.456 7 A N 2.036 124.842 122.820 -0.024 0.000 5.691 7 A HA -0.316 4.004 4.320 -0.000 0.000 0.271 7 A C 0.289 177.866 177.584 -0.010 0.000 2.133 7 A CA 1.342 53.368 52.037 -0.019 0.000 0.713 7 A CB -0.996 17.994 19.000 -0.017 0.000 1.115 7 A HN 0.756 nan 8.150 nan 0.000 0.356 8 E N -4.120 116.076 120.200 -0.006 0.000 1.337 8 E HA 0.663 5.013 4.350 -0.000 0.000 0.123 8 E C -0.063 176.538 176.600 0.001 0.000 2.172 8 E CA 0.915 57.314 56.400 -0.002 0.000 1.281 8 E CB 0.013 29.713 29.700 -0.001 0.000 1.370 8 E HN 2.054 nan 8.360 nan 0.000 0.792 9 V N -0.086 119.830 119.914 0.003 0.000 5.071 9 V HA 0.584 4.704 4.120 -0.000 0.000 0.300 9 V C -1.030 175.069 176.094 0.008 0.000 1.520 9 V CA 0.015 62.319 62.300 0.006 0.000 0.822 9 V CB 0.985 32.811 31.823 0.005 0.000 1.318 9 V HN 0.721 nan 8.190 nan 0.000 0.446 10 R N 0.956 121.462 120.500 0.010 0.000 2.381 10 R HA -0.184 4.156 4.340 -0.000 0.000 0.314 10 R C 0.511 176.821 176.300 0.017 0.000 1.073 10 R CA 0.851 56.959 56.100 0.012 0.000 0.953 10 R CB -1.073 29.233 30.300 0.011 0.000 2.657 10 R HN 0.750 nan 8.270 nan 0.000 0.507 11 Q N 0.672 120.484 119.800 0.019 0.000 2.481 11 Q HA 0.364 4.704 4.340 -0.000 0.000 0.219 11 Q C 0.731 176.750 176.000 0.031 0.000 0.920 11 Q CA 0.738 56.556 55.803 0.025 0.000 0.915 11 Q CB 0.440 29.192 28.738 0.023 0.000 1.057 11 Q HN 0.487 nan 8.270 nan 0.000 0.581 12 L N -1.622 119.615 121.223 0.025 0.000 2.759 12 L HA 0.048 4.388 4.340 -0.000 0.000 0.314 12 L C -2.262 174.619 176.870 0.018 0.000 0.741 12 L CA -0.445 54.410 54.840 0.024 0.000 1.144 12 L CB 0.587 42.667 42.059 0.035 0.000 1.763 12 L HN -0.020 nan 8.230 nan 0.000 0.345 13 Q N 1.453 121.263 119.800 0.017 0.000 2.320 13 Q HA 0.624 4.964 4.340 -0.000 0.000 0.268 13 Q C -2.525 173.483 176.000 0.013 0.000 1.023 13 Q CA -1.842 53.968 55.803 0.011 0.000 0.744 13 Q CB 1.779 30.520 28.738 0.004 0.000 1.246 13 Q HN 0.323 nan 8.270 nan 0.000 0.462 14 P HA -0.177 nan 4.420 nan 0.000 0.271 14 P C -0.743 176.565 177.300 0.013 0.000 1.179 14 P CA 0.372 63.482 63.100 0.017 0.000 0.766 14 P CB 0.518 32.225 31.700 0.012 0.000 0.789 15 D N 1.016 121.429 120.400 0.022 0.000 2.424 15 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 15 D C 0.996 177.293 176.300 -0.005 0.000 1.134 15 D CA 0.020 54.032 54.000 0.020 0.000 0.881 15 D CB 0.437 41.266 40.800 0.047 0.000 1.191 15 D HN 0.143 nan 8.370 nan 0.000 0.445 16 L N 2.946 124.149 121.223 -0.034 0.000 1.868 16 L HA -0.024 4.316 4.340 -0.000 0.000 0.222 16 L C 2.289 179.096 176.870 -0.105 0.000 1.108 16 L CA -0.126 54.669 54.840 -0.075 0.000 0.822 16 L CB -1.400 40.594 42.059 -0.109 0.000 0.891 16 L HN 0.222 nan 8.230 nan 0.000 0.441 17 V N -1.032 118.767 119.914 -0.192 0.000 2.218 17 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 17 V C 1.857 177.812 176.094 -0.233 0.000 1.057 17 V CA 2.023 64.137 62.300 -0.310 0.000 1.022 17 V CB -0.666 30.802 31.823 -0.591 0.000 0.645 17 V HN 0.368 nan 8.190 nan 0.000 0.451 18 Y N -0.809 119.452 120.300 -0.066 0.000 3.164 18 Y HA 0.566 5.116 4.550 -0.000 0.000 0.439 18 Y C 1.166 177.064 175.900 -0.004 0.000 1.182 18 Y CA 0.367 58.463 58.100 -0.006 0.000 1.570 18 Y CB -0.665 37.814 38.460 0.032 0.000 1.411 18 Y HN 0.225 nan 8.280 nan 0.000 0.841 19 G N -1.696 107.250 108.800 0.242 0.000 3.252 19 G HA2 0.324 4.284 3.960 -0.000 0.000 0.181 19 G HA3 0.324 4.284 3.960 -0.000 0.000 0.181 19 G C -1.366 173.584 174.900 0.083 0.000 1.187 19 G CA -0.610 44.562 45.100 0.121 0.000 0.886 19 G HN 0.355 nan 8.290 nan 0.000 0.615 20 D N -0.526 119.915 120.400 0.068 0.000 3.594 20 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 20 D C 1.438 177.777 176.300 0.065 0.000 1.142 20 D CA 0.787 54.828 54.000 0.068 0.000 0.988 20 D CB -0.294 40.557 40.800 0.084 0.000 0.822 20 D HN 0.422 nan 8.370 nan 0.000 0.420 21 V N 4.494 124.444 119.914 0.060 0.000 2.278 21 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 21 V C 2.313 178.453 176.094 0.076 0.000 1.062 21 V CA 2.431 64.765 62.300 0.057 0.000 1.038 21 V CB -0.456 31.395 31.823 0.046 0.000 0.646 21 V HN 0.718 nan 8.190 nan 0.000 0.447 22 L N -0.334 120.944 121.223 0.091 0.000 2.103 22 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 22 L C 2.351 179.329 176.870 0.180 0.000 1.080 22 L CA 2.641 57.558 54.840 0.128 0.000 0.764 22 L CB -0.344 41.793 42.059 0.130 0.000 0.890 22 L HN 0.330 nan 8.230 nan 0.000 0.435 23 V N -0.669 119.326 119.914 0.135 0.000 2.270 23 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 23 V C 2.355 178.502 176.094 0.089 0.000 1.043 23 V CA 2.394 64.705 62.300 0.018 0.000 1.014 23 V CB -0.880 30.798 31.823 -0.242 0.000 0.645 23 V HN 0.489 nan 8.190 nan 0.000 0.447 24 T N -0.028 114.573 114.554 0.080 0.000 3.160 24 T HA 0.141 4.491 4.350 -0.000 0.000 0.257 24 T C 1.797 176.542 174.700 0.075 0.000 1.147 24 T CA 0.895 63.047 62.100 0.088 0.000 1.064 24 T CB -0.075 68.827 68.868 0.058 0.000 0.949 24 T HN 0.524 nan 8.240 nan 0.000 0.526 25 A N 1.009 123.893 122.820 0.107 0.000 1.898 25 A HA 0.085 4.405 4.320 -0.000 0.000 0.214 25 A C 1.840 179.498 177.584 0.125 0.000 1.183 25 A CA 0.745 52.841 52.037 0.098 0.000 0.622 25 A CB -0.742 18.324 19.000 0.109 0.000 0.824 25 A HN 0.504 nan 8.150 nan 0.000 0.444 26 F N 1.085 121.071 119.950 0.061 0.000 2.069 26 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 26 F C 1.768 177.590 175.800 0.037 0.000 1.113 26 F CA 1.890 59.929 58.000 0.065 0.000 1.214 26 F CB -0.657 38.415 39.000 0.119 0.000 0.978 26 F HN 0.210 nan 8.300 nan 0.000 0.474 27 I N 1.472 121.755 120.570 -0.479 0.000 2.335 27 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 27 I C 2.221 178.156 176.117 -0.303 0.000 1.129 27 I CA 1.636 62.594 61.300 -0.570 0.000 1.402 27 I CB -1.159 36.788 38.000 -0.088 0.000 1.069 27 I HN 0.369 nan 8.210 nan 0.000 0.424 28 N N 0.541 119.152 118.700 -0.149 0.000 2.289 28 N HA -0.221 4.519 4.740 -0.000 0.000 0.184 28 N C 1.872 177.324 175.510 -0.096 0.000 1.016 28 N CA 0.839 53.839 53.050 -0.084 0.000 0.872 28 N CB -0.089 38.380 38.487 -0.030 0.000 0.973 28 N HN 0.356 nan 8.380 nan 0.000 0.433 29 K N 1.605 121.925 120.400 -0.134 0.000 2.007 29 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 29 K C 2.069 178.604 176.600 -0.108 0.000 1.047 29 K CA 0.336 56.575 56.287 -0.079 0.000 0.937 29 K CB -0.707 31.797 32.500 0.007 0.000 0.718 29 K HN 0.247 nan 8.250 nan 0.000 0.438 30 I N 1.531 121.962 120.570 -0.233 0.000 2.502 30 I HA -0.295 3.875 4.170 -0.000 0.000 0.258 30 I C 2.095 178.152 176.117 -0.099 0.000 1.172 30 I CA 0.652 61.851 61.300 -0.168 0.000 1.430 30 I CB -0.065 37.768 38.000 -0.279 0.000 1.086 30 I HN 0.332 nan 8.210 nan 0.000 0.440 31 M N 1.252 120.790 119.600 -0.103 0.000 7.826 31 M HA -0.394 4.086 4.480 -0.000 0.000 0.370 31 M C 0.506 176.787 176.300 -0.032 0.000 0.789 31 M CA 2.561 57.827 55.300 -0.057 0.000 1.031 31 M CB -0.102 32.470 32.600 -0.045 0.000 1.150 31 M HN 0.360 nan 8.290 nan 0.000 1.118 32 R N 0.880 121.367 120.500 -0.021 0.000 2.791 32 R HA -0.058 4.282 4.340 -0.000 0.000 0.296 32 R C -0.337 175.958 176.300 -0.008 0.000 1.047 32 R CA 0.800 56.893 56.100 -0.011 0.000 0.687 32 R CB -2.181 28.115 30.300 -0.007 0.000 1.623 32 R HN 1.001 nan 8.270 nan 0.000 0.400 33 D N -2.645 117.749 120.400 -0.009 0.000 4.635 33 D HA -0.216 4.424 4.640 -0.000 0.000 0.145 33 D C 0.782 177.077 176.300 -0.008 0.000 0.678 33 D CA 1.878 55.874 54.000 -0.007 0.000 1.200 33 D CB -1.361 39.436 40.800 -0.004 0.000 0.687 33 D HN 0.444 nan 8.370 nan 0.000 0.557 34 G N 0.648 109.445 108.800 -0.006 0.000 4.420 34 G HA2 0.435 4.395 3.960 -0.000 0.000 0.299 34 G HA3 0.435 4.395 3.960 -0.000 0.000 0.299 34 G C 0.640 175.537 174.900 -0.005 0.000 1.343 34 G CA -0.022 45.074 45.100 -0.006 0.000 1.272 34 G HN 0.213 nan 8.290 nan 0.000 0.610 35 K N 0.060 120.457 120.400 -0.006 0.000 2.596 35 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 35 K C 1.741 178.339 176.600 -0.003 0.000 1.638 35 K CA 0.097 56.382 56.287 -0.003 0.000 1.022 35 K CB 0.617 33.117 32.500 -0.001 0.000 1.382 35 K HN 0.346 nan 8.250 nan 0.000 0.622 36 K N 0.966 121.361 120.400 -0.008 0.000 2.589 36 K HA -0.076 4.244 4.320 -0.000 0.000 0.195 36 K C 1.053 177.652 176.600 -0.002 0.000 1.042 36 K CA 1.231 57.512 56.287 -0.010 0.000 0.940 36 K CB -0.300 32.186 32.500 -0.024 0.000 0.776 36 K HN 0.049 nan 8.250 nan 0.000 0.487 37 N N 0.896 119.593 118.700 -0.004 0.000 2.005 37 N HA -0.188 4.552 4.740 -0.000 0.000 0.199 37 N C 1.282 176.793 175.510 0.001 0.000 1.054 37 N CA 1.780 54.826 53.050 -0.006 0.000 0.864 37 N CB -0.371 38.112 38.487 -0.008 0.000 1.063 37 N HN 0.211 nan 8.380 nan 0.000 0.428 38 L N 1.047 122.276 121.223 0.010 0.000 2.478 38 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 38 L C 2.187 179.086 176.870 0.048 0.000 1.140 38 L CA 0.424 55.277 54.840 0.021 0.000 0.842 38 L CB -0.714 41.357 42.059 0.019 0.000 0.953 38 L HN 0.112 nan 8.230 nan 0.000 0.452 39 A N -0.140 122.711 122.820 0.051 0.000 1.835 39 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 39 A C 2.528 180.226 177.584 0.189 0.000 1.199 39 A CA 1.908 53.997 52.037 0.086 0.000 0.615 39 A CB -1.092 17.930 19.000 0.037 0.000 0.838 39 A HN 0.355 nan 8.150 nan 0.000 0.444 40 A N -0.648 122.272 122.820 0.167 0.000 1.873 40 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 40 A C 2.176 179.780 177.584 0.033 0.000 1.193 40 A CA 2.394 54.586 52.037 0.258 0.000 0.629 40 A CB -0.581 18.476 19.000 0.095 0.000 0.826 40 A HN 0.479 nan 8.150 nan 0.000 0.447 41 R N -0.257 120.235 120.500 -0.014 0.000 2.171 41 R HA -0.154 4.186 4.340 -0.000 0.000 0.226 41 R C 1.924 178.210 176.300 -0.023 0.000 1.113 41 R CA 2.216 58.281 56.100 -0.058 0.000 0.887 41 R CB -0.746 29.539 30.300 -0.025 0.000 0.830 41 R HN 0.500 nan 8.270 nan 0.000 0.432 42 I N 1.199 121.795 120.570 0.042 0.000 2.530 42 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 42 I C 2.197 178.385 176.117 0.119 0.000 1.179 42 I CA 1.099 62.440 61.300 0.069 0.000 1.440 42 I CB -1.379 36.663 38.000 0.070 0.000 1.087 42 I HN 0.243 nan 8.210 nan 0.000 0.440 43 F N 1.797 121.801 119.950 0.091 0.000 2.134 43 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 43 F C 2.606 178.486 175.800 0.134 0.000 1.097 43 F CA 1.210 59.270 58.000 0.100 0.000 1.264 43 F CB -1.669 37.394 39.000 0.104 0.000 1.001 43 F HN 0.060 nan 8.300 nan 0.000 0.479 44 Y N 1.755 121.593 120.300 -0.771 0.000 2.207 44 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 44 Y C 2.174 177.981 175.900 -0.156 0.000 1.156 44 Y CA 2.112 59.858 58.100 -0.590 0.000 1.182 44 Y CB -0.851 37.285 38.460 -0.540 0.000 0.979 44 Y HN 0.180 nan 8.280 nan 0.000 0.521 45 D N -0.129 120.224 120.400 -0.080 0.000 2.117 45 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 45 D C 2.200 178.464 176.300 -0.060 0.000 0.982 45 D CA 1.378 55.325 54.000 -0.087 0.000 0.828 45 D CB -0.365 40.436 40.800 0.001 0.000 0.967 45 D HN 0.453 nan 8.370 nan 0.000 0.464 46 A N 0.347 123.186 122.820 0.032 0.000 2.186 46 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 46 A C 2.426 180.046 177.584 0.060 0.000 1.159 46 A CA 0.945 53.025 52.037 0.072 0.000 0.680 46 A CB -0.626 18.457 19.000 0.140 0.000 0.787 46 A HN 0.340 nan 8.150 nan 0.000 0.467 47 C N -0.993 118.307 119.300 0.001 0.000 2.544 47 C HA 0.050 4.510 4.460 -0.000 0.000 0.280 47 C C 2.432 177.364 174.990 -0.097 0.000 1.295 47 C CA 0.898 59.900 59.018 -0.027 0.000 1.702 47 C CB -0.940 26.747 27.740 -0.087 0.000 2.090 47 C HN 0.605 nan 8.230 nan 0.000 0.493 48 K N 0.952 121.226 120.400 -0.210 0.000 2.362 48 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 48 K C 1.548 178.109 176.600 -0.065 0.000 1.046 48 K CA 0.803 56.998 56.287 -0.154 0.000 0.952 48 K CB -0.043 32.331 32.500 -0.210 0.000 0.753 48 K HN 0.475 nan 8.250 nan 0.000 0.466 49 I N 0.897 121.443 120.570 -0.040 0.000 2.716 49 I HA -0.136 4.034 4.170 -0.000 0.000 0.259 49 I C 1.637 177.763 176.117 0.015 0.000 1.172 49 I CA 0.866 62.165 61.300 -0.002 0.000 1.478 49 I CB -0.490 37.521 38.000 0.019 0.000 1.104 49 I HN 0.091 nan 8.210 nan 0.000 0.439 50 I N 0.590 121.171 120.570 0.018 0.000 3.334 50 I HA -0.126 4.044 4.170 -0.000 0.000 0.282 50 I C 2.110 178.238 176.117 0.018 0.000 1.313 50 I CA 0.898 62.217 61.300 0.031 0.000 1.396 50 I CB -0.923 37.104 38.000 0.045 0.000 1.054 50 I HN 0.386 nan 8.210 nan 0.000 0.495 51 Q N 0.117 119.921 119.800 0.006 0.000 2.394 51 Q HA 0.004 4.344 4.340 -0.000 0.000 0.218 51 Q C 1.803 177.806 176.000 0.005 0.000 0.907 51 Q CA 0.271 56.077 55.803 0.006 0.000 0.919 51 Q CB 0.411 29.150 28.738 0.001 0.000 1.051 51 Q HN 0.512 nan 8.270 nan 0.000 0.538 52 E N 1.213 121.415 120.200 0.003 0.000 2.077 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 52 E C 1.705 178.310 176.600 0.009 0.000 0.989 52 E CA 0.950 57.353 56.400 0.005 0.000 0.800 52 E CB 0.186 29.889 29.700 0.005 0.000 0.746 52 E HN 0.193 nan 8.360 nan 0.000 0.452 53 K N 0.086 120.494 120.400 0.014 0.000 1.975 53 K HA -0.022 4.298 4.320 -0.000 0.000 0.217 53 K C 1.296 177.902 176.600 0.010 0.000 1.037 53 K CA 0.931 57.227 56.287 0.014 0.000 0.971 53 K CB -0.349 32.167 32.500 0.027 0.000 0.749 53 K HN -0.053 nan 8.250 nan 0.000 0.444 54 T N -0.376 114.186 114.554 0.014 0.000 2.795 54 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 54 T C 0.617 175.323 174.700 0.011 0.000 0.980 54 T CA -0.653 61.454 62.100 0.011 0.000 1.012 54 T CB 1.365 70.240 68.868 0.013 0.000 0.936 54 T HN 0.402 nan 8.240 nan 0.000 0.457 55 G N 4.187 112.992 108.800 0.008 0.000 3.186 55 G HA2 0.105 4.065 3.960 -0.000 0.000 0.214 55 G HA3 0.105 4.065 3.960 -0.000 0.000 0.214 55 G C 0.201 175.108 174.900 0.011 0.000 1.222 55 G CA -0.020 45.086 45.100 0.009 0.000 0.921 55 G HN 0.601 nan 8.290 nan 0.000 0.504 56 Q N 0.651 120.459 119.800 0.012 0.000 2.333 56 Q HA 0.328 4.668 4.340 -0.000 0.000 0.267 56 Q C -0.402 175.607 176.000 0.015 0.000 1.012 56 Q CA -0.808 55.003 55.803 0.013 0.000 0.824 56 Q CB 1.929 30.674 28.738 0.011 0.000 1.290 56 Q HN 0.236 nan 8.270 nan 0.000 0.449 57 E N 3.608 123.818 120.200 0.016 0.000 2.812 57 E HA -0.164 4.186 4.350 -0.000 0.000 0.276 57 E C -1.341 175.264 176.600 0.008 0.000 0.946 57 E CA 0.100 56.508 56.400 0.014 0.000 0.971 57 E CB 0.278 29.983 29.700 0.009 0.000 0.960 57 E HN 0.334 nan 8.360 nan 0.000 0.479 58 P HA -0.141 nan 4.420 nan 0.000 0.218 58 P C 1.387 178.694 177.300 0.011 0.000 1.152 58 P CA 1.115 64.226 63.100 0.017 0.000 0.826 58 P CB -0.009 31.695 31.700 0.007 0.000 0.790 59 L N -0.794 120.364 121.223 -0.108 0.000 2.081 59 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 59 L C 2.493 179.365 176.870 0.004 0.000 1.080 59 L CA 2.304 57.041 54.840 -0.172 0.000 0.754 59 L CB -1.883 39.885 42.059 -0.485 0.000 0.893 59 L HN -0.219 nan 8.230 nan 0.000 0.433 60 K N 0.318 120.715 120.400 -0.005 0.000 2.280 60 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 60 K C 1.742 178.372 176.600 0.051 0.000 1.047 60 K CA 1.433 57.734 56.287 0.025 0.000 0.942 60 K CB -0.499 32.006 32.500 0.009 0.000 0.739 60 K HN 0.361 nan 8.250 nan 0.000 0.457 61 V N 0.512 120.468 119.914 0.070 0.000 2.343 61 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 61 V C 1.978 178.138 176.094 0.110 0.000 1.051 61 V CA 1.746 64.094 62.300 0.080 0.000 1.036 61 V CB -0.672 31.208 31.823 0.095 0.000 0.654 61 V HN 0.229 nan 8.190 nan 0.000 0.451 62 F N 1.131 121.073 119.950 -0.015 0.000 2.069 62 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 62 F C 2.349 178.125 175.800 -0.041 0.000 1.113 62 F CA 2.235 60.217 58.000 -0.031 0.000 1.214 62 F CB -0.346 38.647 39.000 -0.012 0.000 0.978 62 F HN -0.011 nan 8.300 nan 0.000 0.474 63 K N 0.440 120.879 120.400 0.065 0.000 1.965 63 K HA -0.280 4.040 4.320 -0.000 0.000 0.220 63 K C 2.187 178.742 176.600 -0.075 0.000 1.046 63 K CA 2.013 58.284 56.287 -0.026 0.000 0.974 63 K CB -0.984 31.530 32.500 0.024 0.000 0.738 63 K HN 0.331 nan 8.250 nan 0.000 0.444 64 Q N 0.521 120.300 119.800 -0.035 0.000 2.082 64 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 64 Q C 1.723 177.688 176.000 -0.058 0.000 1.002 64 Q CA 2.794 58.574 55.803 -0.037 0.000 0.868 64 Q CB -1.032 27.696 28.738 -0.016 0.000 0.931 64 Q HN 0.332 nan 8.270 nan 0.000 0.414 65 A N 0.352 123.131 122.820 -0.069 0.000 1.829 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 65 A C 2.426 179.942 177.584 -0.114 0.000 1.207 65 A CA 2.316 54.305 52.037 -0.081 0.000 0.622 65 A CB -1.271 17.682 19.000 -0.079 0.000 0.846 65 A HN 0.370 nan 8.150 nan 0.000 0.447 66 V N 0.246 120.039 119.914 -0.200 0.000 2.439 66 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 66 V C 2.577 178.585 176.094 -0.144 0.000 1.074 66 V CA 2.636 64.799 62.300 -0.228 0.000 1.076 66 V CB -0.955 30.601 31.823 -0.444 0.000 0.664 66 V HN 0.702 nan 8.190 nan 0.000 0.461 67 E N 0.861 120.987 120.200 -0.124 0.000 2.007 67 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 67 E C 2.094 178.665 176.600 -0.048 0.000 0.999 67 E CA 1.938 58.290 56.400 -0.079 0.000 0.811 67 E CB -0.640 29.022 29.700 -0.063 0.000 0.762 67 E HN 0.635 nan 8.360 nan 0.000 0.450 68 N N -0.722 117.955 118.700 -0.038 0.000 2.184 68 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 68 N C 0.927 176.435 175.510 -0.003 0.000 1.011 68 N CA 0.915 53.953 53.050 -0.020 0.000 0.867 68 N CB 0.157 38.632 38.487 -0.020 0.000 0.993 68 N HN -0.027 nan 8.380 nan 0.000 0.433 69 V N 0.183 120.095 119.914 -0.004 0.000 4.769 69 V HA -0.053 4.067 4.120 -0.000 0.000 0.212 69 V C 0.748 176.862 176.094 0.035 0.000 1.136 69 V CA -0.209 62.122 62.300 0.051 0.000 0.980 69 V CB -0.323 31.538 31.823 0.064 0.000 1.137 69 V HN 0.337 nan 8.190 nan 0.000 0.341 70 K N 1.089 121.504 120.400 0.025 0.000 5.778 70 K HA -0.142 4.178 4.320 -0.000 0.000 0.585 70 K C -2.408 174.165 176.600 -0.045 0.000 1.547 70 K CA -0.064 56.197 56.287 -0.044 0.000 1.421 70 K CB -0.673 31.787 32.500 -0.068 0.000 1.834 70 K HN 0.538 nan 8.250 nan 0.000 0.313 71 P HA -0.105 nan 4.420 nan 0.000 0.263 71 P C -0.655 176.602 177.300 -0.073 0.000 1.175 71 P CA 0.565 63.602 63.100 -0.106 0.000 0.761 71 P CB 0.411 31.963 31.700 -0.247 0.000 0.794 72 R N 2.638 123.114 120.500 -0.040 0.000 2.767 72 R HA 0.506 4.846 4.340 -0.000 0.000 0.377 72 R C 0.016 176.298 176.300 -0.030 0.000 1.151 72 R CA -0.118 55.962 56.100 -0.033 0.000 1.046 72 R CB 0.017 30.307 30.300 -0.015 0.000 1.404 72 R HN 0.534 nan 8.270 nan 0.000 0.580 73 M N 0.471 120.044 119.600 -0.045 0.000 2.602 73 M HA 0.008 4.488 4.480 -0.000 0.000 0.267 73 M C -1.503 174.765 176.300 -0.055 0.000 0.922 73 M CA -0.417 54.860 55.300 -0.038 0.000 0.845 73 M CB 2.022 34.614 32.600 -0.013 0.000 1.824 73 M HN 0.196 nan 8.290 nan 0.000 0.578 74 E N 1.994 122.159 120.200 -0.058 0.000 2.428 74 E HA 0.894 5.244 4.350 -0.000 0.000 0.259 74 E C -1.317 175.254 176.600 -0.048 0.000 0.930 74 E CA -0.942 55.418 56.400 -0.067 0.000 0.823 74 E CB 2.473 32.120 29.700 -0.089 0.000 1.403 74 E HN 0.514 nan 8.360 nan 0.000 0.415 75 V N -1.665 118.220 119.914 -0.049 0.000 2.668 75 V HA 0.759 4.879 4.120 -0.000 0.000 0.304 75 V C -0.811 175.261 176.094 -0.036 0.000 1.071 75 V CA -0.800 61.477 62.300 -0.039 0.000 0.894 75 V CB 1.343 33.151 31.823 -0.025 0.000 1.008 75 V HN 0.777 nan 8.190 nan 0.000 0.425 76 R N 1.939 122.420 120.500 -0.033 0.000 2.781 76 R HA 0.771 5.111 4.340 -0.000 0.000 0.269 76 R C -0.735 175.562 176.300 -0.004 0.000 1.025 76 R CA -0.654 55.440 56.100 -0.011 0.000 0.914 76 R CB 2.357 32.660 30.300 0.004 0.000 1.236 76 R HN 0.838 nan 8.270 nan 0.000 0.465 77 S N -0.251 115.460 115.700 0.018 0.000 2.745 77 S HA 0.753 5.223 4.470 -0.000 0.000 0.292 77 S C -0.979 173.650 174.600 0.049 0.000 1.133 77 S CA -0.449 57.764 58.200 0.021 0.000 0.998 77 S CB 1.259 64.469 63.200 0.017 0.000 1.087 77 S HN 0.516 nan 8.310 nan 0.000 0.551 78 R N 0.465 120.985 120.500 0.034 0.000 2.690 78 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 78 R C -1.844 174.436 176.300 -0.034 0.000 1.037 78 R CA -0.606 55.502 56.100 0.013 0.000 0.877 78 R CB 0.696 31.019 30.300 0.037 0.000 1.255 78 R HN 0.573 nan 8.270 nan 0.000 0.467 79 R N 1.573 122.021 120.500 -0.086 0.000 2.643 79 R HA 0.616 4.956 4.340 -0.000 0.000 0.272 79 R C -0.304 175.845 176.300 -0.251 0.000 0.995 79 R CA -0.651 55.373 56.100 -0.127 0.000 1.032 79 R CB 1.581 31.827 30.300 -0.091 0.000 1.126 79 R HN 0.522 nan 8.270 nan 0.000 0.505 80 V N -1.278 118.446 119.914 -0.317 0.000 4.138 80 V HA 0.411 4.531 4.120 -0.000 0.000 0.171 80 V C 0.171 176.125 176.094 -0.233 0.000 1.315 80 V CA 0.500 62.533 62.300 -0.445 0.000 1.238 80 V CB 0.844 31.962 31.823 -1.175 0.000 1.358 80 V HN 0.902 nan 8.190 nan 0.000 0.587 81 G N -0.868 107.840 108.800 -0.152 0.000 2.864 81 G HA2 0.556 4.516 3.960 -0.000 0.000 0.223 81 G HA3 0.556 4.516 3.960 -0.000 0.000 0.223 81 G C 0.391 175.297 174.900 0.010 0.000 3.561 81 G CA 0.311 45.378 45.100 -0.055 0.000 0.548 81 G HN 1.373 nan 8.290 nan 0.000 0.377 82 G N -0.941 107.872 108.800 0.022 0.000 2.211 82 G HA2 0.460 4.420 3.960 -0.000 0.000 0.201 82 G HA3 0.460 4.420 3.960 -0.000 0.000 0.201 82 G C 0.575 175.518 174.900 0.072 0.000 0.997 82 G CA 1.316 46.444 45.100 0.047 0.000 0.652 82 G HN 2.444 nan 8.290 nan 0.000 0.500 83 A N -0.351 122.525 122.820 0.093 0.000 3.281 83 A HA 0.810 5.130 4.320 -0.000 0.000 0.302 83 A C -0.705 176.952 177.584 0.121 0.000 1.115 83 A CA 0.243 52.358 52.037 0.129 0.000 0.595 83 A CB 0.125 19.248 19.000 0.205 0.000 1.518 83 A HN 1.658 nan 8.150 nan 0.000 0.674 84 N N -0.443 118.368 118.700 0.184 0.000 2.621 84 N HA 0.491 5.231 4.740 -0.000 0.000 0.271 84 N C -1.033 174.637 175.510 0.267 0.000 1.181 84 N CA -0.601 52.539 53.050 0.150 0.000 0.805 84 N CB 0.727 39.253 38.487 0.065 0.000 1.351 84 N HN 0.621 nan 8.380 nan 0.000 0.539 85 Y N 0.780 121.074 120.300 -0.010 0.000 2.394 85 Y HA -0.002 4.548 4.550 -0.000 0.000 0.351 85 Y C 0.710 176.553 175.900 -0.094 0.000 1.272 85 Y CA -0.656 57.423 58.100 -0.035 0.000 1.508 85 Y CB 0.680 39.127 38.460 -0.022 0.000 1.369 85 Y HN 0.512 nan 8.280 nan 0.000 0.639 86 Q N 1.316 121.083 119.800 -0.054 0.000 2.444 86 Q HA 0.341 4.681 4.340 -0.000 0.000 0.251 86 Q C -1.871 173.866 176.000 -0.438 0.000 0.939 86 Q CA -0.432 55.271 55.803 -0.167 0.000 0.740 86 Q CB 1.439 30.109 28.738 -0.113 0.000 1.308 86 Q HN 0.478 nan 8.270 nan 0.000 0.461 87 V N 5.431 125.175 119.914 -0.283 0.000 2.583 87 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 87 V C -2.048 173.930 176.094 -0.193 0.000 1.051 87 V CA -1.029 61.087 62.300 -0.307 0.000 1.010 87 V CB 0.983 32.773 31.823 -0.055 0.000 0.988 87 V HN 0.686 nan 8.190 nan 0.000 0.478 88 P HA 0.629 nan 4.420 nan 0.000 0.307 88 P C -0.949 176.352 177.300 0.001 0.000 1.412 88 P CA -0.620 62.463 63.100 -0.029 0.000 0.985 88 P CB 1.945 33.680 31.700 0.059 0.000 1.098 89 M N 0.577 120.165 119.600 -0.020 0.000 3.695 89 M HA 0.533 5.013 4.480 -0.000 0.000 0.327 89 M C -0.528 175.748 176.300 -0.040 0.000 1.551 89 M CA -0.827 54.458 55.300 -0.026 0.000 0.814 89 M CB 1.460 34.031 32.600 -0.050 0.000 2.062 89 M HN 0.005 nan 8.290 nan 0.000 0.452 90 E N 0.274 120.444 120.200 -0.051 0.000 4.599 90 E HA 0.444 4.794 4.350 -0.000 0.000 0.511 90 E C -0.291 176.264 176.600 -0.075 0.000 1.366 90 E CA -0.554 55.812 56.400 -0.055 0.000 3.281 90 E CB 0.308 29.976 29.700 -0.053 0.000 1.717 90 E HN 0.437 nan 8.360 nan 0.000 0.617 91 V N -1.476 118.391 119.914 -0.079 0.000 4.306 91 V HA 0.550 4.670 4.120 -0.000 0.000 0.303 91 V C -0.564 175.476 176.094 -0.091 0.000 1.454 91 V CA -0.881 61.365 62.300 -0.091 0.000 0.910 91 V CB 1.393 33.161 31.823 -0.093 0.000 1.241 91 V HN 0.547 nan 8.190 nan 0.000 0.466 92 S N -0.156 115.492 115.700 -0.087 0.000 2.542 92 S HA 0.487 4.957 4.470 -0.000 0.000 0.276 92 S C -2.464 172.095 174.600 -0.069 0.000 1.148 92 S CA -0.669 57.485 58.200 -0.077 0.000 0.886 92 S CB 2.105 65.256 63.200 -0.082 0.000 1.109 92 S HN 0.436 nan 8.310 nan 0.000 0.458 93 P HA -0.130 nan 4.420 nan 0.000 0.214 93 P C 1.282 178.556 177.300 -0.044 0.000 1.163 93 P CA 1.147 64.220 63.100 -0.046 0.000 0.889 93 P CB 0.020 31.700 31.700 -0.033 0.000 0.790 94 R N -0.227 120.250 120.500 -0.038 0.000 2.152 94 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 94 R C 2.549 178.823 176.300 -0.044 0.000 1.117 94 R CA 0.940 57.022 56.100 -0.031 0.000 0.981 94 R CB -0.476 29.810 30.300 -0.024 0.000 0.870 94 R HN 0.329 nan 8.270 nan 0.000 0.451 95 R N 0.589 121.052 120.500 -0.062 0.000 2.057 95 R HA -0.074 4.266 4.340 -0.000 0.000 0.224 95 R C 2.243 178.478 176.300 -0.107 0.000 1.136 95 R CA 1.198 57.249 56.100 -0.083 0.000 0.968 95 R CB -0.251 29.994 30.300 -0.092 0.000 0.863 95 R HN 0.368 nan 8.270 nan 0.000 0.433 96 Q N 0.640 120.375 119.800 -0.108 0.000 2.437 96 Q HA -0.140 4.200 4.340 -0.000 0.000 0.210 96 Q C 1.901 177.833 176.000 -0.112 0.000 0.972 96 Q CA 1.010 56.736 55.803 -0.128 0.000 0.903 96 Q CB 0.018 28.691 28.738 -0.109 0.000 0.967 96 Q HN 0.277 nan 8.270 nan 0.000 0.486 97 Q N 1.248 120.999 119.800 -0.081 0.000 2.036 97 Q HA -0.069 4.271 4.340 -0.000 0.000 0.195 97 Q C 2.066 178.034 176.000 -0.053 0.000 0.971 97 Q CA 1.668 57.435 55.803 -0.060 0.000 0.826 97 Q CB -0.019 28.704 28.738 -0.025 0.000 0.896 97 Q HN 0.467 nan 8.270 nan 0.000 0.449 98 S N 1.704 117.380 115.700 -0.041 0.000 2.365 98 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 98 S C 2.134 176.706 174.600 -0.047 0.000 1.039 98 S CA 1.509 59.697 58.200 -0.020 0.000 1.033 98 S CB -0.463 62.721 63.200 -0.025 0.000 0.887 98 S HN 0.335 nan 8.310 nan 0.000 0.447 99 L N 1.108 122.262 121.223 -0.115 0.000 2.093 99 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 99 L C 2.757 179.552 176.870 -0.126 0.000 1.085 99 L CA 0.955 55.680 54.840 -0.191 0.000 0.755 99 L CB -0.812 41.028 42.059 -0.365 0.000 0.904 99 L HN 0.329 nan 8.230 nan 0.000 0.435 100 A N 0.978 123.727 122.820 -0.118 0.000 1.842 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 100 A C 2.205 179.708 177.584 -0.135 0.000 1.206 100 A CA 2.036 54.009 52.037 -0.107 0.000 0.630 100 A CB -1.070 17.830 19.000 -0.168 0.000 0.839 100 A HN 0.350 nan 8.150 nan 0.000 0.447 101 L N -1.094 119.999 121.223 -0.218 0.000 2.021 101 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 101 L C 2.830 179.589 176.870 -0.185 0.000 1.074 101 L CA 2.202 56.791 54.840 -0.418 0.000 0.760 101 L CB -0.748 41.120 42.059 -0.318 0.000 0.889 101 L HN 0.349 nan 8.230 nan 0.000 0.433 102 R N -1.190 119.325 120.500 0.026 0.000 2.061 102 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 102 R C 2.181 178.590 176.300 0.182 0.000 1.140 102 R CA 1.649 57.828 56.100 0.131 0.000 0.940 102 R CB -0.640 29.729 30.300 0.114 0.000 0.839 102 R HN 0.262 nan 8.270 nan 0.000 0.429 103 W N 1.338 122.609 121.300 -0.047 0.000 2.304 103 W HA -0.202 4.458 4.660 0.000 0.000 0.315 103 W C 1.847 178.333 176.519 -0.056 0.000 1.233 103 W CA 1.339 58.656 57.345 -0.048 0.000 1.261 103 W CB -0.632 28.791 29.460 -0.061 0.000 1.150 103 W HN 0.041 nan 8.180 nan 0.000 0.494 104 L N -1.024 120.261 121.223 0.104 0.000 2.141 104 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 104 L C 2.427 179.282 176.870 -0.026 0.000 1.094 104 L CA 1.152 55.975 54.840 -0.028 0.000 0.763 104 L CB -1.728 40.285 42.059 -0.076 0.000 0.908 104 L HN -0.169 nan 8.230 nan 0.000 0.437 105 V N -0.718 119.207 119.914 0.019 0.000 2.343 105 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 105 V C 2.533 178.643 176.094 0.028 0.000 1.051 105 V CA 1.977 64.308 62.300 0.053 0.000 1.036 105 V CB -0.052 31.855 31.823 0.141 0.000 0.654 105 V HN 0.605 nan 8.190 nan 0.000 0.451 106 Q N -1.061 118.755 119.800 0.026 0.000 2.245 106 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 106 Q C 2.152 178.125 176.000 -0.045 0.000 0.955 106 Q CA 1.188 56.993 55.803 0.003 0.000 0.870 106 Q CB -0.192 28.560 28.738 0.024 0.000 0.945 106 Q HN 0.731 nan 8.270 nan 0.000 0.461 107 A N 0.396 123.166 122.820 -0.084 0.000 2.019 107 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 107 A C 2.146 179.689 177.584 -0.069 0.000 1.164 107 A CA 1.447 53.416 52.037 -0.113 0.000 0.644 107 A CB -0.613 18.291 19.000 -0.160 0.000 0.805 107 A HN 0.493 nan 8.150 nan 0.000 0.449 108 A N 0.422 123.213 122.820 -0.049 0.000 1.897 108 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 108 A C 1.755 179.318 177.584 -0.034 0.000 1.181 108 A CA 1.345 53.356 52.037 -0.043 0.000 0.620 108 A CB -0.597 18.381 19.000 -0.037 0.000 0.821 108 A HN 0.528 nan 8.150 nan 0.000 0.443 109 N N 0.051 118.737 118.700 -0.023 0.000 2.503 109 N HA -0.182 4.558 4.740 -0.000 0.000 0.189 109 N C 1.425 176.925 175.510 -0.018 0.000 1.048 109 N CA 1.477 54.519 53.050 -0.014 0.000 0.905 109 N CB -0.206 38.278 38.487 -0.005 0.000 0.951 109 N HN 0.734 nan 8.380 nan 0.000 0.446 110 Q N -0.708 119.076 119.800 -0.026 0.000 2.378 110 Q HA 0.162 4.502 4.340 -0.000 0.000 0.229 110 Q C 0.314 176.306 176.000 -0.015 0.000 0.882 110 Q CA -0.330 55.458 55.803 -0.024 0.000 0.936 110 Q CB 0.625 29.340 28.738 -0.039 0.000 1.092 110 Q HN 0.057 nan 8.270 nan 0.000 0.535 111 R N 2.052 122.544 120.500 -0.013 0.000 2.817 111 R HA -0.024 4.316 4.340 -0.000 0.000 0.264 111 R C -1.498 174.815 176.300 0.021 0.000 1.009 111 R CA -0.699 55.409 56.100 0.012 0.000 1.133 111 R CB -0.195 30.110 30.300 0.008 0.000 1.013 111 R HN 0.090 nan 8.270 nan 0.000 0.453 112 P HA -0.079 nan 4.420 nan 0.000 0.225 112 P C -0.305 177.020 177.300 0.043 0.000 1.148 112 P CA 0.964 64.089 63.100 0.042 0.000 0.779 112 P CB 0.389 32.119 31.700 0.051 0.000 0.780 113 E N 0.563 120.793 120.200 0.050 0.000 2.373 113 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 113 E C 0.346 176.950 176.600 0.006 0.000 1.073 113 E CA 0.135 56.555 56.400 0.032 0.000 0.894 113 E CB 0.315 30.022 29.700 0.012 0.000 1.008 113 E HN 0.053 nan 8.360 nan 0.000 0.420 114 R N 2.288 122.793 120.500 0.009 0.000 2.886 114 R HA 0.360 4.700 4.340 -0.000 0.000 0.306 114 R C -0.138 176.165 176.300 0.005 0.000 1.300 114 R CA -0.164 55.940 56.100 0.005 0.000 1.441 114 R CB 0.450 30.756 30.300 0.009 0.000 1.328 114 R HN 0.195 nan 8.270 nan 0.000 0.629 115 R N 0.931 121.430 120.500 -0.002 0.000 2.549 115 R HA 0.150 4.490 4.340 -0.000 0.000 0.169 115 R C -0.806 175.493 176.300 -0.001 0.000 1.299 115 R CA 0.642 56.744 56.100 0.003 0.000 0.817 115 R CB -0.139 30.167 30.300 0.010 0.000 1.406 115 R HN 0.418 nan 8.270 nan 0.000 0.483 116 A N 0.666 123.484 122.820 -0.003 0.000 5.676 116 A HA -0.300 4.020 4.320 -0.000 0.000 0.262 116 A C 1.366 178.942 177.584 -0.013 0.000 2.193 116 A CA 1.364 53.404 52.037 0.005 0.000 0.712 116 A CB -2.144 16.873 19.000 0.028 0.000 1.068 116 A HN 1.390 nan 8.150 nan 0.000 0.349 117 A N -1.415 121.417 122.820 0.020 0.000 1.886 117 A HA -0.209 4.111 4.320 -0.000 0.000 0.240 117 A C 3.042 180.585 177.584 -0.067 0.000 1.875 117 A CA 4.890 56.941 52.037 0.023 0.000 0.760 117 A CB -2.329 16.709 19.000 0.064 0.000 0.849 117 A HN 2.578 nan 8.150 nan 0.000 0.505 118 V N 0.156 120.002 119.914 -0.115 0.000 2.218 118 V HA -0.447 3.673 4.120 -0.000 0.000 0.251 118 V C 2.556 178.242 176.094 -0.680 0.000 1.057 118 V CA 3.451 65.546 62.300 -0.342 0.000 1.022 118 V CB -1.730 29.979 31.823 -0.190 0.000 0.645 118 V HN 0.870 nan 8.190 nan 0.000 0.451 119 R N 1.414 121.678 120.500 -0.393 0.000 2.159 119 R HA -0.242 4.098 4.340 -0.000 0.000 0.252 119 R C 2.216 178.382 176.300 -0.223 0.000 1.144 119 R CA 2.822 58.760 56.100 -0.269 0.000 0.961 119 R CB -1.141 29.093 30.300 -0.110 0.000 0.877 119 R HN 0.592 nan 8.270 nan 0.000 0.444 120 I N 1.554 122.033 120.570 -0.151 0.000 2.094 120 I HA -0.215 3.955 4.170 -0.000 0.000 0.234 120 I C 2.984 179.061 176.117 -0.067 0.000 1.063 120 I CA 1.302 62.558 61.300 -0.073 0.000 1.328 120 I CB -0.829 37.160 38.000 -0.018 0.000 1.058 120 I HN 0.387 nan 8.210 nan 0.000 0.400 121 A N 1.003 123.782 122.820 -0.069 0.000 1.906 121 A HA -0.353 3.967 4.320 -0.000 0.000 0.222 121 A C 2.101 179.753 177.584 0.114 0.000 1.282 121 A CA 2.753 54.808 52.037 0.031 0.000 0.675 121 A CB -1.865 17.174 19.000 0.065 0.000 0.838 121 A HN 0.632 nan 8.150 nan 0.000 0.469 122 H N -2.031 117.046 119.070 0.012 0.000 2.321 122 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 122 H C 2.246 177.568 175.328 -0.011 0.000 1.087 122 H CA 1.106 57.154 56.048 -0.000 0.000 1.319 122 H CB -0.068 29.692 29.762 -0.003 0.000 1.379 122 H HN 0.575 nan 8.280 nan 0.000 0.501 123 E N 1.525 121.772 120.200 0.079 0.000 2.118 123 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 123 E C 2.114 178.712 176.600 -0.004 0.000 0.992 123 E CA 0.739 57.147 56.400 0.014 0.000 0.804 123 E CB -0.277 29.407 29.700 -0.027 0.000 0.741 123 E HN 0.445 nan 8.360 nan 0.000 0.458 124 L N -0.743 120.484 121.223 0.006 0.000 2.042 124 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 124 L C 2.412 179.280 176.870 -0.003 0.000 1.076 124 L CA 1.370 56.206 54.840 -0.006 0.000 0.749 124 L CB -0.487 41.583 42.059 0.019 0.000 0.893 124 L HN 0.196 nan 8.230 nan 0.000 0.432 125 M N -0.552 119.061 119.600 0.021 0.000 2.319 125 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 125 M C 1.405 177.704 176.300 -0.002 0.000 1.068 125 M CA 1.178 56.486 55.300 0.013 0.000 1.118 125 M CB -0.367 32.248 32.600 0.026 0.000 1.395 125 M HN 0.042 nan 8.290 nan 0.000 0.435 126 D N 0.493 120.892 120.400 -0.002 0.000 2.354 126 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 126 D C 1.691 177.968 176.300 -0.039 0.000 0.970 126 D CA 1.237 55.224 54.000 -0.022 0.000 0.905 126 D CB -0.055 40.728 40.800 -0.029 0.000 0.903 126 D HN 0.423 nan 8.370 nan 0.000 0.508 127 A N 0.073 122.870 122.820 -0.038 0.000 2.197 127 A HA 0.402 4.722 4.320 -0.000 0.000 0.210 127 A C 1.976 179.541 177.584 -0.032 0.000 1.180 127 A CA 0.570 52.581 52.037 -0.043 0.000 0.846 127 A CB 0.128 19.096 19.000 -0.053 0.000 0.884 127 A HN 0.135 nan 8.150 nan 0.000 0.487 128 A N -0.754 122.052 122.820 -0.023 0.000 2.258 128 A HA 0.226 4.546 4.320 -0.000 0.000 0.206 128 A C 1.150 178.724 177.584 -0.017 0.000 1.222 128 A CA 1.399 53.426 52.037 -0.017 0.000 0.822 128 A CB -0.333 18.661 19.000 -0.009 0.000 0.804 128 A HN 0.604 nan 8.150 nan 0.000 0.483 129 E N -3.252 116.935 120.200 -0.020 0.000 2.209 129 E HA 0.177 4.527 4.350 -0.000 0.000 0.192 129 E C 0.629 177.214 176.600 -0.024 0.000 0.979 129 E CA 0.598 56.987 56.400 -0.020 0.000 1.419 129 E CB -0.155 29.534 29.700 -0.018 0.000 3.128 129 E HN 0.971 nan 8.360 nan 0.000 0.975 130 G N 3.165 111.946 108.800 -0.032 0.000 2.325 130 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 130 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 130 G C 0.253 175.128 174.900 -0.042 0.000 1.108 130 G CA 0.468 45.543 45.100 -0.041 0.000 0.881 130 G HN 0.285 nan 8.290 nan 0.000 0.494 131 K N -0.418 119.959 120.400 -0.039 0.000 2.373 131 K HA 0.526 4.846 4.320 -0.000 0.000 0.202 131 K C 0.786 177.364 176.600 -0.037 0.000 1.025 131 K CA 0.202 56.469 56.287 -0.033 0.000 1.115 131 K CB 1.380 33.865 32.500 -0.024 0.000 0.858 131 K HN 1.161 nan 8.250 nan 0.000 0.525 132 G N -0.359 108.409 108.800 -0.053 0.000 2.755 132 G HA2 0.396 4.356 3.960 -0.000 0.000 0.297 132 G HA3 0.396 4.356 3.960 -0.000 0.000 0.297 132 G C 0.533 175.368 174.900 -0.107 0.000 1.441 132 G CA -0.364 44.698 45.100 -0.063 0.000 0.964 132 G HN 0.030 nan 8.290 nan 0.000 0.540 133 G N 1.525 110.249 108.800 -0.128 0.000 3.376 133 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.310 133 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.310 133 G C 2.123 176.846 174.900 -0.295 0.000 1.137 133 G CA 3.613 48.590 45.100 -0.205 0.000 1.061 133 G HN 2.220 nan 8.290 nan 0.000 1.152 134 A N -0.921 121.736 122.820 -0.273 0.000 2.467 134 A HA -0.270 4.050 4.320 -0.000 0.000 0.251 134 A C 2.591 179.983 177.584 -0.320 0.000 2.121 134 A CA 4.013 55.878 52.037 -0.287 0.000 1.025 134 A CB -1.339 17.571 19.000 -0.150 0.000 0.632 134 A HN 1.163 nan 8.150 nan 0.000 0.490 135 V N 0.475 120.285 119.914 -0.174 0.000 2.626 135 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 135 V C 2.548 178.559 176.094 -0.138 0.000 1.067 135 V CA 2.164 64.395 62.300 -0.114 0.000 1.081 135 V CB -0.607 31.183 31.823 -0.056 0.000 0.686 135 V HN 0.617 nan 8.190 nan 0.000 0.468 136 K N 0.284 120.587 120.400 -0.163 0.000 2.360 136 K HA -0.215 4.105 4.320 -0.000 0.000 0.201 136 K C 1.969 178.451 176.600 -0.197 0.000 1.046 136 K CA 1.336 57.539 56.287 -0.141 0.000 0.940 136 K CB 0.004 32.427 32.500 -0.128 0.000 0.748 136 K HN 0.342 nan 8.250 nan 0.000 0.465 137 K N 0.669 120.829 120.400 -0.400 0.000 2.044 137 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 137 K C 1.951 178.457 176.600 -0.156 0.000 1.049 137 K CA 0.838 56.725 56.287 -0.667 0.000 0.945 137 K CB -0.189 31.145 32.500 -1.944 0.000 0.724 137 K HN -0.068 nan 8.250 nan 0.000 0.440 138 K N 1.567 121.974 120.400 0.013 0.000 2.063 138 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 138 K C 1.647 178.349 176.600 0.171 0.000 1.048 138 K CA 1.765 58.256 56.287 0.340 0.000 0.928 138 K CB -0.016 32.618 32.500 0.223 0.000 0.713 138 K HN 0.234 nan 8.250 nan 0.000 0.442 139 E N 0.402 120.641 120.200 0.065 0.000 2.077 139 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 139 E C 1.834 178.467 176.600 0.056 0.000 0.989 139 E CA 1.157 57.581 56.400 0.040 0.000 0.800 139 E CB -0.122 29.580 29.700 0.003 0.000 0.746 139 E HN 0.315 nan 8.360 nan 0.000 0.452 140 D N 0.283 120.716 120.400 0.055 0.000 2.106 140 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 140 D C 1.930 178.301 176.300 0.119 0.000 0.997 140 D CA 0.982 55.024 54.000 0.070 0.000 0.834 140 D CB -0.038 40.793 40.800 0.052 0.000 0.956 140 D HN -0.024 nan 8.370 nan 0.000 0.448 141 V N 0.529 120.565 119.914 0.202 0.000 2.270 141 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 141 V C 2.513 178.656 176.094 0.082 0.000 1.043 141 V CA 1.904 64.297 62.300 0.156 0.000 1.014 141 V CB -0.553 31.370 31.823 0.167 0.000 0.645 141 V HN 0.287 nan 8.190 nan 0.000 0.447 142 E N 0.381 120.626 120.200 0.076 0.000 2.070 142 E HA -0.314 4.036 4.350 -0.000 0.000 0.197 142 E C 2.509 179.133 176.600 0.039 0.000 1.004 142 E CA 1.604 58.030 56.400 0.044 0.000 0.805 142 E CB -0.183 29.540 29.700 0.038 0.000 0.744 142 E HN 0.322 nan 8.360 nan 0.000 0.451 143 R N 0.511 121.037 120.500 0.043 0.000 2.080 143 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 143 R C 2.269 178.592 176.300 0.037 0.000 1.137 143 R CA 1.917 58.038 56.100 0.034 0.000 0.943 143 R CB -0.684 29.635 30.300 0.031 0.000 0.846 143 R HN 0.305 nan 8.270 nan 0.000 0.431 144 M N 0.202 119.830 119.600 0.047 0.000 2.152 144 M HA -0.223 4.257 4.480 -0.000 0.000 0.251 144 M C 1.285 177.609 176.300 0.040 0.000 1.080 144 M CA 2.189 57.517 55.300 0.046 0.000 1.079 144 M CB -0.912 31.720 32.600 0.053 0.000 1.317 144 M HN 0.272 nan 8.290 nan 0.000 0.404 145 A N -0.654 122.188 122.820 0.037 0.000 3.201 145 A HA 0.303 4.623 4.320 -0.000 0.000 0.312 145 A C 0.982 178.587 177.584 0.035 0.000 1.011 145 A CA -0.293 51.768 52.037 0.040 0.000 0.987 145 A CB 0.052 19.073 19.000 0.034 0.000 1.060 145 A HN 0.336 nan 8.150 nan 0.000 0.505 146 E N 1.589 121.808 120.200 0.031 0.000 2.001 146 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 146 E C 0.790 177.403 176.600 0.021 0.000 1.002 146 E CA 1.914 58.327 56.400 0.023 0.000 0.819 146 E CB -0.024 29.687 29.700 0.018 0.000 0.769 146 E HN 0.635 nan 8.360 nan 0.000 0.454 147 A N -0.183 122.648 122.820 0.020 0.000 2.323 147 A HA 0.541 4.861 4.320 -0.000 0.000 0.305 147 A C -0.593 177.001 177.584 0.017 0.000 1.275 147 A CA -0.440 51.603 52.037 0.011 0.000 0.804 147 A CB 0.459 19.457 19.000 -0.004 0.000 1.152 147 A HN 0.423 nan 8.150 nan 0.000 0.487 148 N N 0.486 119.207 118.700 0.036 0.000 2.104 148 N HA 0.034 4.774 4.740 -0.000 0.000 0.227 148 N C 0.923 176.438 175.510 0.008 0.000 1.321 148 N CA -0.358 52.741 53.050 0.083 0.000 0.877 148 N CB 0.325 38.958 38.487 0.243 0.000 1.117 148 N HN 0.622 nan 8.380 nan 0.000 0.486 149 R N 1.339 121.846 120.500 0.012 0.000 2.480 149 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 149 R C 1.750 177.998 176.300 -0.087 0.000 1.201 149 R CA 0.813 56.917 56.100 0.006 0.000 1.088 149 R CB -0.421 29.883 30.300 0.008 0.000 0.829 149 R HN 0.251 nan 8.270 nan 0.000 0.498 150 A N 1.065 123.692 122.820 -0.321 0.000 1.948 150 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 150 A C 1.125 178.507 177.584 -0.338 0.000 1.177 150 A CA 1.327 53.090 52.037 -0.456 0.000 0.636 150 A CB -0.362 18.157 19.000 -0.800 0.000 0.815 150 A HN 0.538 nan 8.150 nan 0.000 0.449 151 Y N -3.557 116.680 120.300 -0.104 0.000 2.682 151 Y HA 0.703 5.253 4.550 -0.000 0.000 0.251 151 Y C 1.572 177.207 175.900 -0.442 0.000 1.172 151 Y CA -1.072 56.814 58.100 -0.357 0.000 1.186 151 Y CB -1.304 37.003 38.460 -0.254 0.000 1.216 151 Y HN 0.144 nan 8.280 nan 0.000 0.540 152 A N 0.758 123.622 122.820 0.073 0.000 2.259 152 A HA -0.175 4.145 4.320 -0.000 0.000 0.212 152 A C 1.807 179.448 177.584 0.095 0.000 1.178 152 A CA 1.552 53.637 52.037 0.079 0.000 0.734 152 A CB -1.165 17.890 19.000 0.090 0.000 0.774 152 A HN 0.775 nan 8.150 nan 0.000 0.481 153 H N -2.497 116.711 119.070 0.230 0.000 2.319 153 H HA -0.165 4.391 4.556 0.000 0.000 0.297 153 H C 0.566 176.166 175.328 0.454 0.000 1.097 153 H CA 1.633 57.844 56.048 0.272 0.000 1.285 153 H CB -0.719 29.172 29.762 0.215 0.000 1.368 153 H HN 0.571 nan 8.280 nan 0.000 0.495 154 Y N 2.647 123.148 120.300 0.335 0.000 2.888 154 Y HA 0.220 4.770 4.550 -0.000 0.000 0.341 154 Y C 1.244 177.326 175.900 0.304 0.000 1.241 154 Y CA -1.138 57.175 58.100 0.354 0.000 1.440 154 Y CB 0.375 39.069 38.460 0.390 0.000 1.517 154 Y HN 0.284 nan 8.280 nan 0.000 0.518 155 R N 1.889 122.590 120.500 0.335 0.000 2.073 155 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 155 R C 0.871 177.223 176.300 0.087 0.000 1.120 155 R CA 0.749 56.955 56.100 0.177 0.000 0.967 155 R CB -0.827 29.517 30.300 0.073 0.000 0.862 155 R HN 0.682 nan 8.270 nan 0.000 0.436 156 W N 0.000 121.309 121.300 0.015 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 156 W CB 0.000 29.439 29.460 -0.034 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535