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 3h7y_1_B DATA FIRST_RESID 5 DATA SEQUENCE EDMQELYFPT PKLIEWENGV RQYSTVRGDT EVLMSYVPPH TNVEPHQHKE DATA SEQUENCE VQIGMVVSGE LMMTVGDVTR KMTALESAYI APPHVPHGAR NDTDQEVIAI DATA SEQUENCE DIKRLKADET YTSPEDYFLD IFKTRDLLPG MEVTFFVEDW VEIMLAKIPG DATA SEQUENCE NGGEMPFHKH RNEQIGICIG GGYDMTVEGC TVEMKFGTAY FCEPREDHGA DATA SEQUENCE INRSEKESKS INIFFPPRYN RA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.621 176.600 0.036 0.000 1.382 5 E CA 0.000 56.421 56.400 0.035 0.000 0.976 5 E CB 0.000 29.712 29.700 0.020 0.000 0.812 6 D N 0.823 121.232 120.400 0.016 0.000 2.349 6 D HA 0.059 4.699 4.640 0.000 0.000 0.214 6 D C 1.397 177.681 176.300 -0.027 0.000 1.063 6 D CA 0.226 54.227 54.000 0.001 0.000 0.847 6 D CB 0.018 40.810 40.800 -0.013 0.000 0.933 6 D HN 0.178 nan 8.370 nan 0.000 0.513 7 M N 0.178 119.762 119.600 -0.027 0.000 2.435 7 M HA -0.166 4.315 4.480 0.000 0.000 0.262 7 M C 2.046 178.257 176.300 -0.149 0.000 1.065 7 M CA 1.060 56.284 55.300 -0.127 0.000 1.076 7 M CB -0.625 31.966 32.600 -0.015 0.000 1.403 7 M HN 0.324 nan 8.290 nan 0.000 0.454 8 Q N 0.755 120.595 119.800 0.066 0.000 2.077 8 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 8 Q C 1.798 177.875 176.000 0.128 0.000 0.989 8 Q CA 1.589 57.516 55.803 0.207 0.000 0.853 8 Q CB 0.009 28.863 28.738 0.193 0.000 0.907 8 Q HN 0.334 nan 8.270 nan 0.000 0.418 9 E N -0.018 120.197 120.200 0.025 0.000 2.331 9 E HA -0.178 4.172 4.350 0.000 0.000 0.199 9 E C 1.747 178.285 176.600 -0.104 0.000 1.008 9 E CA 0.530 56.923 56.400 -0.011 0.000 0.843 9 E CB 0.046 29.726 29.700 -0.034 0.000 0.761 9 E HN 0.290 nan 8.360 nan 0.000 0.507 10 L N -0.650 120.434 121.223 -0.231 0.000 2.084 10 L HA -0.113 4.228 4.340 0.000 0.000 0.202 10 L C 1.841 178.516 176.870 -0.325 0.000 1.074 10 L CA 1.466 56.077 54.840 -0.382 0.000 0.757 10 L CB -0.542 41.132 42.059 -0.641 0.000 0.918 10 L HN 0.078 nan 8.230 nan 0.000 0.444 11 Y N -1.840 118.414 120.300 -0.077 0.000 2.314 11 Y HA 0.084 4.634 4.550 0.000 0.000 0.294 11 Y C 0.593 176.223 175.900 -0.451 0.000 1.119 11 Y CA -0.008 57.915 58.100 -0.295 0.000 1.179 11 Y CB -0.313 37.866 38.460 -0.469 0.000 1.025 11 Y HN -0.027 nan 8.280 nan 0.000 0.541 12 F N 0.933 121.036 119.950 0.255 0.000 2.550 12 F HA 0.450 4.978 4.527 0.000 0.000 0.348 12 F C -2.657 173.206 175.800 0.104 0.000 1.219 12 F CA -3.081 55.048 58.000 0.215 0.000 1.203 12 F CB 0.396 39.500 39.000 0.172 0.000 1.436 12 F HN -0.227 nan 8.300 nan 0.000 0.541 13 P HA 0.058 nan 4.420 nan 0.000 0.267 13 P C 0.041 177.395 177.300 0.090 0.000 1.200 13 P CA 0.048 63.164 63.100 0.028 0.000 0.772 13 P CB 0.611 32.219 31.700 -0.154 0.000 0.855 14 T N 5.044 119.632 114.554 0.056 0.000 2.779 14 T HA 0.241 4.591 4.350 0.000 0.000 0.296 14 T C -1.906 172.839 174.700 0.075 0.000 0.938 14 T CA -0.837 61.304 62.100 0.068 0.000 1.119 14 T CB -0.424 68.471 68.868 0.046 0.000 0.891 14 T HN 0.362 nan 8.240 nan 0.000 0.526 15 P HA 0.277 nan 4.420 nan 0.000 0.275 15 P C -0.525 176.868 177.300 0.155 0.000 1.228 15 P CA -0.535 62.658 63.100 0.156 0.000 0.786 15 P CB 0.943 32.773 31.700 0.215 0.000 0.927 16 K N 1.464 121.946 120.400 0.137 0.000 2.138 16 K HA 0.439 4.759 4.320 0.000 0.000 0.263 16 K C -0.309 176.338 176.600 0.078 0.000 0.965 16 K CA -1.003 55.341 56.287 0.095 0.000 0.868 16 K CB 1.097 33.629 32.500 0.053 0.000 1.083 16 K HN 0.314 nan 8.250 nan 0.000 0.443 17 L N 4.239 125.471 121.223 0.015 0.000 2.275 17 L HA 0.420 4.761 4.340 0.000 0.000 0.288 17 L C -1.062 175.750 176.870 -0.098 0.000 1.046 17 L CA -0.007 54.736 54.840 -0.163 0.000 0.805 17 L CB 0.530 42.512 42.059 -0.128 0.000 1.193 17 L HN 0.508 nan 8.230 nan 0.000 0.426 18 I N 5.113 125.619 120.570 -0.108 0.000 2.382 18 I HA 0.394 4.564 4.170 0.000 0.000 0.286 18 I C -0.404 175.786 176.117 0.121 0.000 1.002 18 I CA -0.469 60.857 61.300 0.044 0.000 1.135 18 I CB 1.296 39.385 38.000 0.148 0.000 1.288 18 I HN 0.571 nan 8.210 nan 0.000 0.448 19 E N 5.568 125.854 120.200 0.143 0.000 2.158 19 E HA 0.308 4.659 4.350 0.000 0.000 0.271 19 E C -1.561 175.238 176.600 0.331 0.000 0.911 19 E CA -0.736 55.785 56.400 0.202 0.000 0.767 19 E CB 2.040 31.787 29.700 0.078 0.000 1.120 19 E HN 0.323 nan 8.360 nan 0.000 0.405 20 W N 1.451 122.745 121.300 -0.010 0.000 2.448 20 W HA 0.151 4.811 4.660 0.000 0.000 0.339 20 W C 1.478 178.000 176.519 0.004 0.000 1.124 20 W CA -0.831 56.516 57.345 0.003 0.000 1.262 20 W CB 0.459 29.927 29.460 0.015 0.000 1.251 20 W HN 0.641 nan 8.180 nan 0.000 0.597 21 E N 0.241 120.572 120.200 0.219 0.000 2.208 21 E HA -0.241 4.110 4.350 0.000 0.000 0.193 21 E C 1.238 177.922 176.600 0.141 0.000 0.988 21 E CA 1.674 58.154 56.400 0.133 0.000 0.828 21 E CB -0.419 29.327 29.700 0.077 0.000 0.763 21 E HN 0.366 nan 8.360 nan 0.000 0.478 22 N N 0.699 119.518 118.700 0.199 0.000 2.501 22 N HA 0.021 4.761 4.740 0.000 0.000 0.195 22 N C 1.243 176.815 175.510 0.104 0.000 1.213 22 N CA 0.847 53.987 53.050 0.150 0.000 0.864 22 N CB 0.270 38.864 38.487 0.179 0.000 0.999 22 N HN 0.413 nan 8.380 nan 0.000 0.454 23 G N -1.254 107.609 108.800 0.105 0.000 2.195 23 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 23 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 23 G C -0.145 174.748 174.900 -0.011 0.000 0.984 23 G CA 0.171 45.300 45.100 0.048 0.000 0.633 23 G HN 0.335 nan 8.290 nan 0.000 0.525 24 V N 2.470 122.330 119.914 -0.090 0.000 2.740 24 V HA 0.505 4.625 4.120 0.000 0.000 0.303 24 V C 0.920 176.851 176.094 -0.271 0.000 1.054 24 V CA 0.932 63.027 62.300 -0.341 0.000 1.106 24 V CB 1.116 32.351 31.823 -0.979 0.000 0.957 24 V HN 0.821 nan 8.190 nan 0.000 0.486 25 R N 3.881 124.269 120.500 -0.188 0.000 2.740 25 R HA 0.738 5.079 4.340 0.000 0.000 0.273 25 R C -1.450 174.814 176.300 -0.060 0.000 0.998 25 R CA -0.962 55.069 56.100 -0.115 0.000 0.900 25 R CB 2.120 32.348 30.300 -0.121 0.000 1.223 25 R HN 0.656 nan 8.270 nan 0.000 0.466 26 Q N 1.483 121.221 119.800 -0.103 0.000 2.423 26 Q HA 0.379 4.720 4.340 0.000 0.000 0.278 26 Q C -1.732 174.127 176.000 -0.235 0.000 1.097 26 Q CA -0.938 54.859 55.803 -0.010 0.000 0.809 26 Q CB 2.997 31.803 28.738 0.114 0.000 1.391 26 Q HN 0.547 nan 8.270 nan 0.000 0.428 27 Y N 0.283 120.686 120.300 0.171 0.000 2.328 27 Y HA 0.387 4.937 4.550 0.000 0.000 0.333 27 Y C -0.063 175.908 175.900 0.118 0.000 0.958 27 Y CA -0.555 57.627 58.100 0.137 0.000 1.167 27 Y CB 2.222 40.770 38.460 0.147 0.000 1.151 27 Y HN 0.453 nan 8.280 nan 0.000 0.470 28 S N 2.927 118.751 115.700 0.207 0.000 2.442 28 S HA 0.654 5.124 4.470 0.000 0.000 0.297 28 S C -0.404 174.283 174.600 0.145 0.000 1.131 28 S CA -0.483 57.809 58.200 0.154 0.000 1.092 28 S CB 0.223 63.484 63.200 0.101 0.000 0.998 28 S HN 0.701 nan 8.310 nan 0.000 0.478 29 T N 1.385 116.032 114.554 0.156 0.000 2.861 29 T HA 0.752 5.103 4.350 0.000 0.000 0.287 29 T C -0.878 173.849 174.700 0.046 0.000 1.003 29 T CA -0.706 61.471 62.100 0.130 0.000 0.977 29 T CB 1.295 70.318 68.868 0.257 0.000 0.996 29 T HN 0.412 nan 8.240 nan 0.000 0.448 30 V N 2.759 122.556 119.914 -0.194 0.000 2.686 30 V HA 0.663 4.783 4.120 0.000 0.000 0.306 30 V C -0.268 175.434 176.094 -0.653 0.000 1.065 30 V CA -1.002 61.094 62.300 -0.339 0.000 0.894 30 V CB 1.978 33.704 31.823 -0.162 0.000 1.004 30 V HN 1.031 nan 8.190 nan 0.000 0.424 31 R N 2.877 122.831 120.500 -0.909 0.000 2.388 31 R HA 0.623 4.963 4.340 0.000 0.000 0.314 31 R C 0.863 176.994 176.300 -0.282 0.000 0.959 31 R CA 0.657 56.383 56.100 -0.622 0.000 0.851 31 R CB 1.207 31.061 30.300 -0.744 0.000 1.168 31 R HN 1.146 nan 8.270 nan 0.000 0.472 32 G N 4.192 112.876 108.800 -0.193 0.000 2.620 32 G HA2 -0.450 3.510 3.960 0.000 0.000 0.315 32 G HA3 -0.450 3.510 3.960 0.000 0.000 0.315 32 G C 0.261 175.103 174.900 -0.097 0.000 1.179 32 G CA 0.733 45.764 45.100 -0.116 0.000 0.971 32 G HN 0.791 nan 8.290 nan 0.000 0.544 33 D N 0.430 120.786 120.400 -0.074 0.000 2.349 33 D HA 0.303 4.944 4.640 0.000 0.000 0.214 33 D C 0.821 177.085 176.300 -0.061 0.000 1.063 33 D CA 1.056 55.014 54.000 -0.069 0.000 0.847 33 D CB 0.022 40.782 40.800 -0.068 0.000 0.933 33 D HN 0.483 nan 8.370 nan 0.000 0.513 34 T N 0.538 115.072 114.554 -0.033 0.000 2.792 34 T HA 0.367 4.717 4.350 0.000 0.000 0.280 34 T C -0.833 173.928 174.700 0.101 0.000 0.990 34 T CA -0.720 61.403 62.100 0.038 0.000 0.960 34 T CB 2.382 71.323 68.868 0.121 0.000 0.939 34 T HN 0.080 nan 8.240 nan 0.000 0.439 35 E N 2.804 123.056 120.200 0.087 0.000 2.187 35 E HA 0.551 4.901 4.350 0.000 0.000 0.268 35 E C -1.329 175.360 176.600 0.147 0.000 0.896 35 E CA -0.703 55.762 56.400 0.108 0.000 0.766 35 E CB 1.244 30.965 29.700 0.033 0.000 1.142 35 E HN 0.306 nan 8.360 nan 0.000 0.408 36 V N 5.905 125.950 119.914 0.218 0.000 2.435 36 V HA 0.396 4.516 4.120 0.000 0.000 0.290 36 V C -0.154 176.015 176.094 0.125 0.000 1.030 36 V CA -0.629 61.750 62.300 0.131 0.000 0.881 36 V CB 1.349 33.225 31.823 0.088 0.000 0.983 36 V HN 0.664 nan 8.190 nan 0.000 0.445 37 L N 5.270 126.550 121.223 0.095 0.000 2.356 37 L HA 0.630 4.970 4.340 0.000 0.000 0.277 37 L C -0.391 176.537 176.870 0.097 0.000 0.996 37 L CA -0.394 54.519 54.840 0.121 0.000 0.822 37 L CB 1.858 44.000 42.059 0.138 0.000 1.256 37 L HN 0.663 nan 8.230 nan 0.000 0.413 38 M N 3.237 122.923 119.600 0.143 0.000 2.149 38 M HA 0.461 4.942 4.480 0.000 0.000 0.342 38 M C -1.103 175.307 176.300 0.184 0.000 1.068 38 M CA 0.071 55.440 55.300 0.116 0.000 0.991 38 M CB 1.291 33.964 32.600 0.123 0.000 1.596 38 M HN 0.482 nan 8.290 nan 0.000 0.439 39 S N 4.275 120.007 115.700 0.053 0.000 2.482 39 S HA 0.531 5.001 4.470 0.000 0.000 0.303 39 S C -1.521 173.050 174.600 -0.049 0.000 1.091 39 S CA -0.445 57.787 58.200 0.052 0.000 1.057 39 S CB 0.911 64.099 63.200 -0.020 0.000 1.031 39 S HN 0.660 nan 8.310 nan 0.000 0.485 40 Y N 1.245 121.541 120.300 -0.005 0.000 2.342 40 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 40 Y C -0.210 175.632 175.900 -0.097 0.000 0.965 40 Y CA -0.883 57.215 58.100 -0.005 0.000 1.159 40 Y CB 1.011 39.500 38.460 0.048 0.000 1.157 40 Y HN 0.308 nan 8.280 nan 0.000 0.486 41 V N 6.401 126.316 119.914 0.002 0.000 2.347 41 V HA 0.341 4.461 4.120 0.000 0.000 0.280 41 V C -2.262 173.813 176.094 -0.031 0.000 1.021 41 V CA -2.508 59.750 62.300 -0.069 0.000 0.847 41 V CB 1.259 33.020 31.823 -0.104 0.000 0.990 41 V HN 0.558 nan 8.190 nan 0.000 0.444 42 P HA 0.199 nan 4.420 nan 0.000 0.270 42 P C -2.642 174.638 177.300 -0.034 0.000 1.223 42 P CA -1.341 61.754 63.100 -0.009 0.000 0.785 42 P CB -0.235 31.469 31.700 0.006 0.000 0.923 43 P HA -0.103 nan 4.420 nan 0.000 0.264 43 P C -0.237 177.019 177.300 -0.073 0.000 1.179 43 P CA 0.997 64.004 63.100 -0.155 0.000 0.763 43 P CB -0.333 31.297 31.700 -0.116 0.000 0.806 44 H N -1.220 117.850 119.070 -0.000 0.000 2.677 44 H HA -0.129 4.428 4.556 0.000 0.000 0.321 44 H C -0.461 174.869 175.328 0.003 0.000 1.171 44 H CA 0.941 56.990 56.048 0.002 0.000 1.139 44 H CB -2.300 27.465 29.762 0.005 0.000 1.515 44 H HN 0.330 nan 8.280 nan 0.000 0.423 45 T N 1.608 116.197 114.554 0.058 0.000 2.916 45 T HA 0.294 4.644 4.350 0.000 0.000 0.298 45 T C 0.470 175.180 174.700 0.017 0.000 1.031 45 T CA -0.915 61.209 62.100 0.039 0.000 0.993 45 T CB 2.003 70.876 68.868 0.009 0.000 1.045 45 T HN 0.190 nan 8.240 nan 0.000 0.454 46 N N 1.146 119.868 118.700 0.037 0.000 2.508 46 N HA 0.563 5.303 4.740 0.000 0.000 0.285 46 N C -0.881 174.656 175.510 0.045 0.000 1.144 46 N CA -0.436 52.636 53.050 0.036 0.000 0.978 46 N CB 1.554 40.074 38.487 0.055 0.000 1.180 46 N HN 0.283 nan 8.380 nan 0.000 0.484 47 V N 1.460 121.396 119.914 0.035 0.000 2.376 47 V HA 0.186 4.306 4.120 0.000 0.000 0.287 47 V C 0.054 176.210 176.094 0.104 0.000 1.015 47 V CA -0.828 61.525 62.300 0.088 0.000 0.834 47 V CB 1.396 33.202 31.823 -0.029 0.000 1.001 47 V HN 0.479 nan 8.190 nan 0.000 0.428 48 E N 6.115 126.428 120.200 0.188 0.000 2.384 48 E HA 0.280 4.630 4.350 0.000 0.000 0.266 48 E C -2.349 174.222 176.600 -0.048 0.000 1.012 48 E CA -1.416 55.027 56.400 0.072 0.000 0.901 48 E CB 0.524 30.273 29.700 0.082 0.000 0.967 48 E HN 0.447 nan 8.360 nan 0.000 0.435 49 P HA 0.153 nan 4.420 nan 0.000 0.271 49 P C -0.809 176.369 177.300 -0.202 0.000 1.218 49 P CA 0.248 63.222 63.100 -0.209 0.000 0.780 49 P CB 0.508 32.137 31.700 -0.118 0.000 0.901 50 H N -0.412 118.489 119.070 -0.282 0.000 2.933 50 H HA 0.587 5.143 4.556 0.001 0.000 0.310 50 H C -1.391 173.665 175.328 -0.454 0.000 1.351 50 H CA -1.041 54.847 56.048 -0.266 0.000 1.137 50 H CB 1.466 31.135 29.762 -0.156 0.000 1.853 50 H HN 0.500 nan 8.280 nan 0.000 0.539 51 Q N 0.568 120.341 119.800 -0.044 0.000 2.495 51 Q HA 0.575 4.915 4.340 0.000 0.000 0.287 51 Q C -1.726 174.162 176.000 -0.188 0.000 1.078 51 Q CA -1.006 54.685 55.803 -0.186 0.000 0.793 51 Q CB 3.307 32.016 28.738 -0.049 0.000 1.459 51 Q HN 0.908 nan 8.270 nan 0.000 0.422 52 H N -1.943 117.167 119.070 0.067 0.000 3.037 52 H HA 0.289 4.846 4.556 0.001 0.000 0.336 52 H C -0.564 174.691 175.328 -0.122 0.000 1.323 52 H CA -1.038 54.999 56.048 -0.018 0.000 1.159 52 H CB 1.147 30.871 29.762 -0.062 0.000 1.882 52 H HN 0.744 nan 8.280 nan 0.000 0.535 53 K N -0.219 120.198 120.400 0.029 0.000 2.147 53 K HA -0.071 4.249 4.320 0.000 0.000 0.205 53 K C -0.398 176.127 176.600 -0.126 0.000 1.049 53 K CA 1.219 57.377 56.287 -0.216 0.000 0.936 53 K CB 0.009 32.486 32.500 -0.038 0.000 0.722 53 K HN 0.633 nan 8.250 nan 0.000 0.446 54 E N 0.994 121.200 120.200 0.011 0.000 2.414 54 E HA -0.021 4.329 4.350 0.000 0.000 0.263 54 E C -0.688 175.966 176.600 0.090 0.000 1.000 54 E CA -0.032 56.356 56.400 -0.020 0.000 0.914 54 E CB 1.305 30.916 29.700 -0.149 0.000 0.948 54 E HN -0.010 nan 8.360 nan 0.000 0.444 55 V N 3.066 122.979 119.914 -0.001 0.000 2.924 55 V HA 0.106 4.227 4.120 0.000 0.000 0.305 55 V C -0.376 175.789 176.094 0.119 0.000 1.073 55 V CA 0.167 62.492 62.300 0.042 0.000 1.098 55 V CB 1.318 33.123 31.823 -0.029 0.000 1.000 55 V HN 0.737 nan 8.190 nan 0.000 0.484 56 Q N 4.560 124.436 119.800 0.126 0.000 2.289 56 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 56 Q C -1.815 174.177 176.000 -0.012 0.000 1.038 56 Q CA -0.626 55.234 55.803 0.095 0.000 0.812 56 Q CB 1.897 30.725 28.738 0.151 0.000 1.300 56 Q HN 0.761 nan 8.270 nan 0.000 0.427 57 I N 2.491 122.992 120.570 -0.114 0.000 2.465 57 I HA 0.797 4.967 4.170 0.000 0.000 0.291 57 I C 0.119 175.885 176.117 -0.584 0.000 1.014 57 I CA -0.630 60.446 61.300 -0.374 0.000 1.093 57 I CB 2.340 40.226 38.000 -0.191 0.000 1.267 57 I HN 0.704 nan 8.210 nan 0.000 0.431 58 G N 5.234 113.334 108.800 -1.166 0.000 2.708 58 G HA2 0.836 4.796 3.960 0.000 0.000 0.289 58 G HA3 0.836 4.796 3.960 0.000 0.000 0.289 58 G C -1.636 172.926 174.900 -0.564 0.000 1.416 58 G CA -0.627 43.984 45.100 -0.815 0.000 0.829 58 G HN 0.538 nan 8.290 nan 0.000 0.480 59 M N 0.182 119.658 119.600 -0.206 0.000 2.562 59 M HA 0.506 4.987 4.480 0.000 0.000 0.281 59 M C -1.662 174.615 176.300 -0.038 0.000 1.195 59 M CA -0.686 54.529 55.300 -0.143 0.000 0.888 59 M CB 2.098 34.533 32.600 -0.276 0.000 1.731 59 M HN 0.389 nan 8.290 nan 0.000 0.493 60 V N 3.919 123.827 119.914 -0.010 0.000 2.461 60 V HA 0.208 4.328 4.120 0.000 0.000 0.275 60 V C 0.672 176.755 176.094 -0.018 0.000 1.047 60 V CA -0.296 62.004 62.300 -0.001 0.000 0.955 60 V CB 1.156 32.989 31.823 0.018 0.000 0.988 60 V HN 0.848 nan 8.190 nan 0.000 0.471 61 V N 3.118 123.022 119.914 -0.017 0.000 2.825 61 V HA 0.125 4.246 4.120 0.000 0.000 0.246 61 V C 0.862 176.979 176.094 0.038 0.000 1.068 61 V CA 1.162 63.469 62.300 0.012 0.000 1.088 61 V CB 0.812 32.649 31.823 0.023 0.000 0.733 61 V HN 0.813 nan 8.190 nan 0.000 0.468 62 S N -1.427 114.282 115.700 0.015 0.000 2.543 62 S HA 0.604 5.074 4.470 0.000 0.000 0.271 62 S C -0.213 174.380 174.600 -0.011 0.000 1.148 62 S CA 0.324 58.529 58.200 0.008 0.000 0.914 62 S CB 1.219 64.423 63.200 0.007 0.000 1.096 62 S HN 1.189 nan 8.310 nan 0.000 0.471 63 G N 3.174 111.968 108.800 -0.010 0.000 2.508 63 G HA2 -0.035 3.925 3.960 0.000 0.000 0.220 63 G HA3 -0.035 3.925 3.960 0.000 0.000 0.220 63 G C -0.684 174.208 174.900 -0.015 0.000 1.287 63 G CA 0.149 45.239 45.100 -0.018 0.000 0.916 63 G HN 1.031 nan 8.290 nan 0.000 0.574 64 E N -1.001 119.185 120.200 -0.023 0.000 2.278 64 E HA 0.602 4.952 4.350 0.000 0.000 0.272 64 E C -1.736 174.849 176.600 -0.025 0.000 0.890 64 E CA -0.900 55.489 56.400 -0.019 0.000 0.770 64 E CB 1.664 31.352 29.700 -0.020 0.000 1.212 64 E HN 0.972 nan 8.360 nan 0.000 0.415 65 L N 4.546 125.762 121.223 -0.013 0.000 2.385 65 L HA 0.457 4.797 4.340 0.000 0.000 0.273 65 L C -1.066 175.796 176.870 -0.014 0.000 0.990 65 L CA -0.641 54.190 54.840 -0.014 0.000 0.821 65 L CB 1.763 43.822 42.059 -0.000 0.000 1.279 65 L HN 0.678 nan 8.230 nan 0.000 0.412 66 M N 5.758 125.346 119.600 -0.021 0.000 2.383 66 M HA 0.228 4.709 4.480 0.000 0.000 0.337 66 M C -0.379 175.914 176.300 -0.012 0.000 1.422 66 M CA -0.045 55.241 55.300 -0.023 0.000 1.333 66 M CB 0.051 32.640 32.600 -0.018 0.000 1.488 66 M HN 0.626 nan 8.290 nan 0.000 0.454 67 M N 3.259 122.864 119.600 0.008 0.000 2.209 67 M HA 0.356 4.836 4.480 0.000 0.000 0.355 67 M C -0.626 175.748 176.300 0.124 0.000 1.171 67 M CA 0.359 55.679 55.300 0.033 0.000 1.069 67 M CB 1.167 33.822 32.600 0.093 0.000 1.622 67 M HN 0.489 nan 8.290 nan 0.000 0.459 68 T N 4.834 119.413 114.554 0.041 0.000 2.786 68 T HA 0.669 5.019 4.350 0.000 0.000 0.283 68 T C -1.172 173.531 174.700 0.006 0.000 0.992 68 T CA -0.541 61.611 62.100 0.086 0.000 0.954 68 T CB 0.783 69.673 68.868 0.036 0.000 0.934 68 T HN 0.486 nan 8.240 nan 0.000 0.440 69 V N 3.643 123.582 119.914 0.041 0.000 2.444 69 V HA 0.707 4.827 4.120 0.000 0.000 0.294 69 V C 1.092 177.124 176.094 -0.103 0.000 1.022 69 V CA 0.059 62.243 62.300 -0.193 0.000 0.850 69 V CB 0.787 32.279 31.823 -0.551 0.000 0.992 69 V HN 1.187 nan 8.190 nan 0.000 0.426 70 G N 4.913 113.649 108.800 -0.106 0.000 2.651 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.315 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.315 70 G C 0.521 175.502 174.900 0.135 0.000 1.258 70 G CA 0.806 45.935 45.100 0.050 0.000 1.002 70 G HN 0.647 nan 8.290 nan 0.000 0.551 71 D N 0.332 120.863 120.400 0.217 0.000 2.355 71 D HA 0.220 4.860 4.640 0.000 0.000 0.218 71 D C 0.972 177.384 176.300 0.186 0.000 1.004 71 D CA 0.783 54.884 54.000 0.168 0.000 0.880 71 D CB 0.233 41.122 40.800 0.148 0.000 0.911 71 D HN 0.307 nan 8.370 nan 0.000 0.528 72 V N 0.984 121.071 119.914 0.287 0.000 2.370 72 V HA 0.292 4.412 4.120 0.000 0.000 0.283 72 V C 0.342 176.630 176.094 0.323 0.000 1.023 72 V CA -0.466 62.027 62.300 0.321 0.000 0.857 72 V CB 1.883 34.008 31.823 0.503 0.000 0.985 72 V HN -0.154 nan 8.190 nan 0.000 0.443 73 T N 5.830 120.468 114.554 0.140 0.000 2.797 73 T HA 0.607 4.958 4.350 0.000 0.000 0.279 73 T C -0.294 174.296 174.700 -0.184 0.000 0.991 73 T CA -0.512 61.615 62.100 0.045 0.000 0.979 73 T CB 1.296 70.175 68.868 0.019 0.000 0.943 73 T HN 0.693 nan 8.240 nan 0.000 0.444 74 R N 1.951 122.196 120.500 -0.425 0.000 2.628 74 R HA 0.394 4.734 4.340 0.000 0.000 0.288 74 R C -0.692 175.421 176.300 -0.312 0.000 0.980 74 R CA -0.864 54.879 56.100 -0.594 0.000 0.891 74 R CB 1.166 30.636 30.300 -1.383 0.000 1.188 74 R HN 0.474 nan 8.270 nan 0.000 0.450 75 K N 6.002 126.287 120.400 -0.192 0.000 2.315 75 K HA 0.133 4.454 4.320 0.000 0.000 0.291 75 K C -0.700 175.852 176.600 -0.080 0.000 1.074 75 K CA 0.096 56.323 56.287 -0.100 0.000 0.936 75 K CB 0.438 32.897 32.500 -0.068 0.000 1.049 75 K HN 0.562 nan 8.250 nan 0.000 0.471 76 M N 3.277 122.855 119.600 -0.037 0.000 2.157 76 M HA 0.127 4.607 4.480 0.000 0.000 0.354 76 M C -0.172 176.138 176.300 0.018 0.000 1.170 76 M CA -0.348 54.959 55.300 0.013 0.000 1.060 76 M CB 1.775 34.427 32.600 0.087 0.000 1.615 76 M HN 0.447 nan 8.290 nan 0.000 0.460 77 T N 2.746 117.315 114.554 0.025 0.000 2.817 77 T HA 0.396 4.746 4.350 0.000 0.000 0.293 77 T C 0.308 175.029 174.700 0.035 0.000 0.964 77 T CA -0.531 61.584 62.100 0.026 0.000 1.085 77 T CB 0.956 69.840 68.868 0.028 0.000 0.921 77 T HN 0.771 nan 8.240 nan 0.000 0.502 78 A N 4.061 126.896 122.820 0.024 0.000 2.581 78 A HA 0.143 4.463 4.320 0.000 0.000 0.257 78 A C 1.356 178.965 177.584 0.041 0.000 1.022 78 A CA 0.287 52.338 52.037 0.023 0.000 0.812 78 A CB -1.025 17.987 19.000 0.019 0.000 0.918 78 A HN 1.171 nan 8.150 nan 0.000 0.516 79 L N 0.133 121.375 121.223 0.031 0.000 4.884 79 L HA -0.276 4.064 4.340 0.000 0.000 0.430 79 L C 1.147 178.135 176.870 0.198 0.000 1.087 79 L CA 1.564 56.449 54.840 0.074 0.000 1.033 79 L CB -1.753 40.350 42.059 0.073 0.000 2.030 79 L HN 0.897 nan 8.230 nan 0.000 0.762 80 E N -0.556 119.745 120.200 0.167 0.000 2.526 80 E HA 0.183 4.533 4.350 0.000 0.000 0.208 80 E C 0.536 177.344 176.600 0.346 0.000 0.997 80 E CA 0.687 57.237 56.400 0.250 0.000 0.961 80 E CB 0.811 30.590 29.700 0.133 0.000 1.030 80 E HN 0.586 nan 8.360 nan 0.000 0.483 81 S N -0.411 115.406 115.700 0.195 0.000 2.588 81 S HA 0.796 5.266 4.470 0.000 0.000 0.269 81 S C -0.967 173.496 174.600 -0.229 0.000 1.157 81 S CA -0.927 57.368 58.200 0.158 0.000 0.824 81 S CB 2.046 65.365 63.200 0.199 0.000 1.126 81 S HN 0.061 nan 8.310 nan 0.000 0.464 82 A N 0.665 123.366 122.820 -0.199 0.000 2.479 82 A HA 0.944 5.264 4.320 0.000 0.000 0.296 82 A C -1.394 176.199 177.584 0.016 0.000 1.121 82 A CA -0.937 50.944 52.037 -0.261 0.000 0.743 82 A CB 1.116 19.791 19.000 -0.543 0.000 1.323 82 A HN 1.817 nan 8.150 nan 0.000 0.415 83 Y N -1.192 119.034 120.300 -0.122 0.000 2.536 83 Y HA 0.858 5.409 4.550 0.001 0.000 0.347 83 Y C -1.182 174.580 175.900 -0.229 0.000 1.000 83 Y CA -1.703 56.230 58.100 -0.277 0.000 1.051 83 Y CB 1.253 39.444 38.460 -0.448 0.000 1.259 83 Y HN 0.466 nan 8.280 nan 0.000 0.468 84 I N 3.022 123.555 120.570 -0.063 0.000 2.468 84 I HA 0.595 4.765 4.170 0.000 0.000 0.285 84 I C -0.755 175.353 176.117 -0.015 0.000 1.039 84 I CA -1.230 60.061 61.300 -0.016 0.000 1.074 84 I CB 1.954 40.000 38.000 0.077 0.000 1.228 84 I HN 0.931 nan 8.210 nan 0.000 0.436 85 A N 8.545 131.342 122.820 -0.039 0.000 2.294 85 A HA 0.679 4.999 4.320 0.000 0.000 0.316 85 A C -2.528 174.981 177.584 -0.125 0.000 1.359 85 A CA -1.470 50.421 52.037 -0.243 0.000 0.956 85 A CB -0.263 18.416 19.000 -0.534 0.000 1.155 85 A HN 0.307 nan 8.150 nan 0.000 0.544 86 P HA 0.219 nan 4.420 nan 0.000 0.270 86 P C -2.611 174.649 177.300 -0.066 0.000 1.223 86 P CA -1.109 61.969 63.100 -0.037 0.000 0.785 86 P CB -0.291 31.418 31.700 0.015 0.000 0.923 87 P HA -0.102 nan 4.420 nan 0.000 0.261 87 P C 0.032 177.182 177.300 -0.251 0.000 1.173 87 P CA 1.160 64.097 63.100 -0.271 0.000 0.760 87 P CB -0.365 31.122 31.700 -0.354 0.000 0.783 88 H N -1.799 117.285 119.070 0.023 0.000 3.641 88 H HA -0.130 4.427 4.556 0.000 0.000 0.193 88 H C -0.148 175.177 175.328 -0.005 0.000 1.013 88 H CA 0.343 56.395 56.048 0.006 0.000 1.212 88 H CB -2.170 27.602 29.762 0.016 0.000 1.089 88 H HN 0.193 nan 8.280 nan 0.000 0.339 89 V N 3.655 123.604 119.914 0.058 0.000 2.461 89 V HA 0.194 4.314 4.120 0.000 0.000 0.275 89 V C -1.676 174.443 176.094 0.042 0.000 1.047 89 V CA -1.119 61.192 62.300 0.018 0.000 0.955 89 V CB 1.308 33.073 31.823 -0.097 0.000 0.988 89 V HN -0.056 nan 8.190 nan 0.000 0.471 90 P HA 0.172 nan 4.420 nan 0.000 0.268 90 P C -0.739 176.543 177.300 -0.031 0.000 1.204 90 P CA 0.384 63.452 63.100 -0.054 0.000 0.768 90 P CB 0.254 31.930 31.700 -0.041 0.000 0.842 91 H N 0.505 119.477 119.070 -0.163 0.000 2.996 91 H HA 0.825 5.381 4.556 0.000 0.000 0.368 91 H C -0.690 174.499 175.328 -0.231 0.000 1.185 91 H CA -1.157 54.768 56.048 -0.206 0.000 1.160 91 H CB 1.691 31.309 29.762 -0.240 0.000 1.820 91 H HN 0.601 nan 8.280 nan 0.000 0.547 92 G N -0.347 108.388 108.800 -0.108 0.000 2.600 92 G HA2 0.685 4.645 3.960 0.000 0.000 0.293 92 G HA3 0.685 4.645 3.960 0.000 0.000 0.293 92 G C -1.910 172.944 174.900 -0.076 0.000 1.408 92 G CA -0.312 44.715 45.100 -0.123 0.000 0.782 92 G HN 0.924 nan 8.290 nan 0.000 0.482 93 A N -0.455 122.333 122.820 -0.054 0.000 2.609 93 A HA 0.938 5.258 4.320 0.000 0.000 0.291 93 A C -0.903 176.666 177.584 -0.025 0.000 1.096 93 A CA -0.629 51.383 52.037 -0.043 0.000 0.684 93 A CB 2.095 21.062 19.000 -0.055 0.000 1.282 93 A HN 1.084 nan 8.150 nan 0.000 0.412 94 R N 1.071 121.559 120.500 -0.020 0.000 2.574 94 R HA 0.384 4.724 4.340 0.000 0.000 0.288 94 R C -1.444 174.843 176.300 -0.023 0.000 1.004 94 R CA -0.627 55.465 56.100 -0.012 0.000 0.895 94 R CB 1.269 31.572 30.300 0.005 0.000 1.191 94 R HN 0.756 nan 8.270 nan 0.000 0.444 95 N N 2.709 121.388 118.700 -0.035 0.000 2.415 95 N HA -0.003 4.737 4.740 0.000 0.000 0.250 95 N C -0.575 174.897 175.510 -0.064 0.000 1.127 95 N CA 0.090 53.105 53.050 -0.058 0.000 0.945 95 N CB 1.354 39.795 38.487 -0.076 0.000 1.196 95 N HN 0.651 nan 8.380 nan 0.000 0.499 96 D N 1.454 121.822 120.400 -0.052 0.000 2.342 96 D HA 0.043 4.684 4.640 0.000 0.000 0.221 96 D C 0.126 176.377 176.300 -0.082 0.000 1.101 96 D CA 0.154 54.147 54.000 -0.011 0.000 0.837 96 D CB 0.327 41.138 40.800 0.019 0.000 0.938 96 D HN 0.638 nan 8.370 nan 0.000 0.508 97 T N -2.653 111.764 114.554 -0.229 0.000 2.937 97 T HA 0.327 4.677 4.350 0.000 0.000 0.283 97 T C 0.514 174.844 174.700 -0.617 0.000 1.012 97 T CA -0.683 61.255 62.100 -0.269 0.000 0.997 97 T CB 1.516 70.300 68.868 -0.141 0.000 1.136 97 T HN -0.067 nan 8.240 nan 0.000 0.551 98 D N -0.881 119.310 120.400 -0.349 0.000 2.358 98 D HA 0.217 4.858 4.640 0.000 0.000 0.224 98 D C 0.103 176.333 176.300 -0.117 0.000 1.123 98 D CA -0.247 53.605 54.000 -0.247 0.000 0.833 98 D CB -0.057 40.793 40.800 0.082 0.000 0.946 98 D HN 0.476 nan 8.370 nan 0.000 0.505 99 Q N 0.298 120.023 119.800 -0.126 0.000 2.387 99 Q HA 0.285 4.625 4.340 0.000 0.000 0.273 99 Q C -0.651 175.309 176.000 -0.067 0.000 1.089 99 Q CA -0.877 54.886 55.803 -0.067 0.000 0.824 99 Q CB 2.336 31.047 28.738 -0.044 0.000 1.367 99 Q HN 0.206 nan 8.270 nan 0.000 0.443 100 E N 0.790 120.973 120.200 -0.029 0.000 2.442 100 E HA 0.130 4.480 4.350 0.000 0.000 0.262 100 E C -1.087 175.500 176.600 -0.021 0.000 1.004 100 E CA -0.100 56.296 56.400 -0.007 0.000 0.928 100 E CB 0.643 30.371 29.700 0.045 0.000 0.937 100 E HN 0.300 nan 8.360 nan 0.000 0.446 101 V N 6.003 125.899 119.914 -0.030 0.000 2.483 101 V HA 0.361 4.482 4.120 0.000 0.000 0.295 101 V C 0.016 176.061 176.094 -0.081 0.000 1.035 101 V CA -0.572 61.699 62.300 -0.047 0.000 0.896 101 V CB 1.501 33.294 31.823 -0.050 0.000 0.986 101 V HN 0.567 nan 8.190 nan 0.000 0.447 102 I N 4.083 124.588 120.570 -0.108 0.000 2.406 102 I HA 0.782 4.952 4.170 0.000 0.000 0.290 102 I C 0.112 176.156 176.117 -0.121 0.000 0.999 102 I CA -0.331 60.839 61.300 -0.216 0.000 1.124 102 I CB 1.753 39.607 38.000 -0.243 0.000 1.289 102 I HN 0.689 nan 8.210 nan 0.000 0.441 103 A N 7.428 130.173 122.820 -0.125 0.000 2.469 103 A HA 0.900 5.220 4.320 0.000 0.000 0.299 103 A C -0.929 176.621 177.584 -0.057 0.000 1.098 103 A CA -0.558 51.446 52.037 -0.054 0.000 0.737 103 A CB 2.178 21.178 19.000 0.000 0.000 1.312 103 A HN 0.665 nan 8.150 nan 0.000 0.414 104 I N -0.346 120.194 120.570 -0.049 0.000 2.785 104 I HA 0.907 5.077 4.170 0.000 0.000 0.302 104 I C -1.589 174.506 176.117 -0.038 0.000 1.069 104 I CA -0.757 60.512 61.300 -0.052 0.000 1.045 104 I CB 1.805 39.742 38.000 -0.105 0.000 1.236 104 I HN 0.866 nan 8.210 nan 0.000 0.429 105 D N 4.785 125.180 120.400 -0.010 0.000 2.596 105 D HA 0.595 5.235 4.640 0.000 0.000 0.234 105 D C -1.193 175.101 176.300 -0.010 0.000 1.181 105 D CA -0.562 53.424 54.000 -0.023 0.000 0.856 105 D CB 2.491 43.342 40.800 0.085 0.000 1.498 105 D HN 0.756 nan 8.370 nan 0.000 0.446 106 I N 0.136 120.692 120.570 -0.024 0.000 2.466 106 I HA 0.414 4.584 4.170 0.000 0.000 0.289 106 I C -1.313 174.832 176.117 0.046 0.000 1.026 106 I CA -0.772 60.538 61.300 0.018 0.000 1.078 106 I CB 1.145 39.156 38.000 0.018 0.000 1.249 106 I HN 0.313 nan 8.210 nan 0.000 0.429 107 K N 7.203 127.624 120.400 0.035 0.000 2.182 107 K HA 0.606 4.927 4.320 0.000 0.000 0.262 107 K C -0.908 175.674 176.600 -0.031 0.000 0.957 107 K CA -0.829 55.456 56.287 -0.002 0.000 0.842 107 K CB 2.184 34.644 32.500 -0.067 0.000 1.099 107 K HN 0.532 nan 8.250 nan 0.000 0.438 108 R N 2.790 123.262 120.500 -0.047 0.000 2.535 108 R HA 0.214 4.554 4.340 0.000 0.000 0.274 108 R C -1.503 174.734 176.300 -0.104 0.000 1.090 108 R CA -0.900 55.142 56.100 -0.097 0.000 0.930 108 R CB 0.996 31.206 30.300 -0.151 0.000 1.223 108 R HN 0.375 nan 8.270 nan 0.000 0.441 109 L N 4.129 125.284 121.223 -0.113 0.000 2.562 109 L HA 0.149 4.489 4.340 0.000 0.000 0.271 109 L C 0.088 176.880 176.870 -0.131 0.000 1.167 109 L CA 0.830 55.606 54.840 -0.107 0.000 0.917 109 L CB 0.198 42.205 42.059 -0.087 0.000 1.187 109 L HN 0.521 nan 8.230 nan 0.000 0.482 110 K N 3.838 124.147 120.400 -0.151 0.000 2.295 110 K HA 0.614 4.934 4.320 0.000 0.000 0.270 110 K C -0.837 175.648 176.600 -0.191 0.000 1.011 110 K CA 0.027 56.179 56.287 -0.225 0.000 0.953 110 K CB 0.600 32.915 32.500 -0.308 0.000 0.956 110 K HN 0.770 nan 8.250 nan 0.000 0.477 111 A N 3.281 125.972 122.820 -0.215 0.000 2.488 111 A HA 0.277 4.597 4.320 0.000 0.000 0.298 111 A C -0.675 176.820 177.584 -0.149 0.000 1.044 111 A CA -0.786 51.172 52.037 -0.132 0.000 0.693 111 A CB 1.418 20.387 19.000 -0.052 0.000 1.272 111 A HN 0.872 nan 8.150 nan 0.000 0.402 112 D N 0.604 120.937 120.400 -0.112 0.000 2.259 112 D HA 0.143 4.784 4.640 0.000 0.000 0.216 112 D C -0.410 175.827 176.300 -0.105 0.000 0.961 112 D CA 1.324 55.279 54.000 -0.074 0.000 0.878 112 D CB 0.400 41.186 40.800 -0.023 0.000 1.009 112 D HN 0.703 nan 8.370 nan 0.000 0.490 113 E N -0.232 119.883 120.200 -0.141 0.000 4.743 113 E HA 0.016 4.367 4.350 0.000 0.000 0.370 113 E C -1.103 175.457 176.600 -0.068 0.000 1.110 113 E CA -0.089 56.244 56.400 -0.111 0.000 0.723 113 E CB 0.002 29.673 29.700 -0.048 0.000 1.108 113 E HN 0.175 nan 8.360 nan 0.000 0.623 114 T N -1.103 113.401 114.554 -0.082 0.000 2.716 114 T HA 0.598 4.948 4.350 0.000 0.000 0.286 114 T C -1.026 173.742 174.700 0.113 0.000 1.052 114 T CA -0.811 61.298 62.100 0.016 0.000 1.024 114 T CB 1.572 70.439 68.868 -0.001 0.000 1.349 114 T HN 0.308 nan 8.240 nan 0.000 0.525 115 Y N 0.620 120.945 120.300 0.041 0.000 2.341 115 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 115 Y C -0.701 175.263 175.900 0.105 0.000 1.014 115 Y CA -0.566 57.572 58.100 0.064 0.000 1.111 115 Y CB 1.609 40.101 38.460 0.053 0.000 1.194 115 Y HN 0.810 nan 8.280 nan 0.000 0.462 116 T N 5.201 119.375 114.554 -0.632 0.000 2.934 116 T HA 0.270 4.621 4.350 0.000 0.000 0.328 116 T C -0.545 173.685 174.700 -0.784 0.000 1.068 116 T CA -0.821 61.008 62.100 -0.452 0.000 1.018 116 T CB 0.153 69.014 68.868 -0.012 0.000 1.009 116 T HN 0.707 nan 8.240 nan 0.000 0.471 117 S N 3.500 118.724 115.700 -0.793 0.000 2.584 117 S HA 0.216 4.687 4.470 0.000 0.000 0.270 117 S C -1.677 172.581 174.600 -0.570 0.000 1.346 117 S CA -0.978 56.931 58.200 -0.485 0.000 1.018 117 S CB 0.581 63.728 63.200 -0.089 0.000 0.899 117 S HN 0.236 nan 8.310 nan 0.000 0.542 118 P HA -0.148 nan 4.420 nan 0.000 0.217 118 P C 1.466 178.408 177.300 -0.596 0.000 1.148 118 P CA 1.491 63.887 63.100 -1.174 0.000 0.828 118 P CB -0.006 31.400 31.700 -0.490 0.000 0.783 119 E N 0.303 120.352 120.200 -0.253 0.000 2.130 119 E HA -0.209 4.142 4.350 0.000 0.000 0.196 119 E C 0.977 177.572 176.600 -0.008 0.000 0.998 119 E CA 1.619 57.981 56.400 -0.063 0.000 0.806 119 E CB -0.996 28.694 29.700 -0.016 0.000 0.738 119 E HN 0.170 nan 8.360 nan 0.000 0.459 120 D N -0.948 119.406 120.400 -0.076 0.000 2.328 120 D HA 0.005 4.645 4.640 0.000 0.000 0.221 120 D C 0.826 177.191 176.300 0.108 0.000 1.072 120 D CA 0.063 54.079 54.000 0.027 0.000 0.850 120 D CB -0.241 40.569 40.800 0.016 0.000 0.922 120 D HN 0.449 nan 8.370 nan 0.000 0.516 121 Y N -0.540 119.748 120.300 -0.019 0.000 2.333 121 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 121 Y C 0.510 176.158 175.900 -0.421 0.000 1.144 121 Y CA 0.288 58.261 58.100 -0.211 0.000 1.228 121 Y CB 0.150 38.449 38.460 -0.268 0.000 0.985 121 Y HN -0.129 nan 8.280 nan 0.000 0.542 122 F N 0.380 120.471 119.950 0.236 0.000 2.493 122 F HA 0.430 4.957 4.527 0.001 0.000 0.329 122 F C -0.580 175.305 175.800 0.141 0.000 1.126 122 F CA -0.907 57.201 58.000 0.180 0.000 0.937 122 F CB 1.246 40.338 39.000 0.154 0.000 1.146 122 F HN -0.316 nan 8.300 nan 0.000 0.442 123 L N 3.620 125.013 121.223 0.283 0.000 2.309 123 L HA 0.478 4.818 4.340 0.000 0.000 0.282 123 L C -0.316 176.779 176.870 0.376 0.000 1.036 123 L CA -0.726 54.276 54.840 0.271 0.000 0.806 123 L CB 1.263 43.457 42.059 0.225 0.000 1.220 123 L HN 0.539 nan 8.230 nan 0.000 0.429 124 D N 2.102 122.693 120.400 0.319 0.000 2.326 124 D HA 0.400 5.040 4.640 0.000 0.000 0.251 124 D C 0.165 176.573 176.300 0.180 0.000 1.023 124 D CA -0.566 53.608 54.000 0.290 0.000 0.966 124 D CB 2.265 43.161 40.800 0.161 0.000 1.156 124 D HN 0.293 nan 8.370 nan 0.000 0.494 125 I N 1.838 122.372 120.570 -0.061 0.000 2.906 125 I HA -0.228 3.942 4.170 0.000 0.000 0.301 125 I C 1.243 177.266 176.117 -0.157 0.000 1.221 125 I CA 0.336 61.364 61.300 -0.453 0.000 1.435 125 I CB 0.201 38.005 38.000 -0.326 0.000 1.345 125 I HN 0.425 nan 8.210 nan 0.000 0.558 126 F N 6.803 126.593 119.950 -0.267 0.000 2.317 126 F HA 0.185 4.712 4.527 0.000 0.000 0.293 126 F C 0.958 176.712 175.800 -0.078 0.000 1.085 126 F CA 0.667 58.601 58.000 -0.110 0.000 1.390 126 F CB 0.316 39.277 39.000 -0.065 0.000 1.077 126 F HN 0.410 nan 8.300 nan 0.000 0.517 127 K N -0.598 119.790 120.400 -0.020 0.000 2.589 127 K HA 0.290 4.610 4.320 0.000 0.000 0.265 127 K C -1.680 174.918 176.600 -0.004 0.000 0.935 127 K CA -0.453 55.800 56.287 -0.057 0.000 0.850 127 K CB 1.573 34.069 32.500 -0.008 0.000 1.372 127 K HN -0.158 nan 8.250 nan 0.000 0.420 128 T N 3.664 118.177 114.554 -0.068 0.000 2.786 128 T HA 0.629 4.979 4.350 0.000 0.000 0.283 128 T C -1.168 173.494 174.700 -0.063 0.000 0.992 128 T CA -0.724 61.322 62.100 -0.090 0.000 0.954 128 T CB 0.744 69.550 68.868 -0.104 0.000 0.934 128 T HN 0.703 nan 8.240 nan 0.000 0.440 129 R N 1.054 121.513 120.500 -0.069 0.000 2.741 129 R HA 0.568 4.908 4.340 0.000 0.000 0.274 129 R C -2.059 174.194 176.300 -0.079 0.000 1.029 129 R CA -1.022 55.048 56.100 -0.051 0.000 0.880 129 R CB 0.738 31.035 30.300 -0.006 0.000 1.264 129 R HN 0.203 nan 8.270 nan 0.000 0.465 130 D N 1.374 121.735 120.400 -0.066 0.000 2.317 130 D HA 0.122 4.762 4.640 0.000 0.000 0.252 130 D C 0.578 176.827 176.300 -0.085 0.000 1.174 130 D CA -0.330 53.625 54.000 -0.077 0.000 0.866 130 D CB 1.809 42.575 40.800 -0.058 0.000 1.127 130 D HN 0.435 nan 8.370 nan 0.000 0.467 131 L N 3.897 125.048 121.223 -0.120 0.000 2.072 131 L HA 0.109 4.449 4.340 0.000 0.000 0.205 131 L C 0.068 176.886 176.870 -0.087 0.000 1.079 131 L CA 1.672 56.427 54.840 -0.143 0.000 0.752 131 L CB 0.020 41.967 42.059 -0.187 0.000 0.906 131 L HN 0.341 nan 8.230 nan 0.000 0.436 132 L N -0.347 120.834 121.223 -0.070 0.000 2.350 132 L HA 0.449 4.789 4.340 0.000 0.000 0.260 132 L C -2.300 174.543 176.870 -0.045 0.000 1.015 132 L CA -2.184 52.628 54.840 -0.047 0.000 0.821 132 L CB 1.694 43.730 42.059 -0.039 0.000 1.370 132 L HN -0.191 nan 8.230 nan 0.000 0.416 133 P HA 0.017 nan 4.420 nan 0.000 0.261 133 P C 0.697 177.977 177.300 -0.034 0.000 1.183 133 P CA 1.104 64.186 63.100 -0.031 0.000 0.761 133 P CB 0.702 32.389 31.700 -0.023 0.000 0.785 134 G N 2.991 111.769 108.800 -0.037 0.000 2.279 134 G HA2 -0.262 3.699 3.960 0.000 0.000 0.223 134 G HA3 -0.262 3.699 3.960 0.000 0.000 0.223 134 G C 0.107 174.978 174.900 -0.049 0.000 1.015 134 G CA 0.116 45.193 45.100 -0.038 0.000 0.621 134 G HN 0.597 nan 8.290 nan 0.000 0.506 135 M N 2.337 121.902 119.600 -0.059 0.000 2.060 135 M HA 0.483 4.964 4.480 0.000 0.000 0.342 135 M C 0.037 176.282 176.300 -0.091 0.000 1.031 135 M CA -0.485 54.771 55.300 -0.074 0.000 0.981 135 M CB 0.716 33.270 32.600 -0.075 0.000 1.376 135 M HN 0.335 nan 8.290 nan 0.000 0.397 136 E N 4.521 124.666 120.200 -0.091 0.000 2.313 136 E HA 0.444 4.795 4.350 0.000 0.000 0.276 136 E C -1.306 175.202 176.600 -0.152 0.000 1.031 136 E CA -0.619 55.716 56.400 -0.109 0.000 0.857 136 E CB 1.138 30.786 29.700 -0.087 0.000 1.040 136 E HN 0.562 nan 8.360 nan 0.000 0.408 137 V N 1.104 120.887 119.914 -0.220 0.000 2.864 137 V HA 0.679 4.800 4.120 0.000 0.000 0.314 137 V C -0.457 175.387 176.094 -0.418 0.000 1.073 137 V CA -0.698 61.389 62.300 -0.356 0.000 0.956 137 V CB 1.930 33.425 31.823 -0.547 0.000 1.023 137 V HN 0.676 nan 8.190 nan 0.000 0.435 138 T N 3.671 117.953 114.554 -0.453 0.000 2.879 138 T HA 0.676 5.026 4.350 0.000 0.000 0.290 138 T C -0.963 173.470 174.700 -0.444 0.000 0.993 138 T CA 0.049 61.923 62.100 -0.376 0.000 0.975 138 T CB 0.908 69.654 68.868 -0.203 0.000 0.981 138 T HN 0.532 nan 8.240 nan 0.000 0.439 139 F N 2.262 122.111 119.950 -0.168 0.000 2.422 139 F HA 0.670 5.197 4.527 0.000 0.000 0.333 139 F C -0.277 175.336 175.800 -0.312 0.000 1.095 139 F CA -1.026 56.920 58.000 -0.088 0.000 1.038 139 F CB 1.192 40.203 39.000 0.019 0.000 1.156 139 F HN 0.468 nan 8.300 nan 0.000 0.483 140 F N 2.207 122.279 119.950 0.203 0.000 2.477 140 F HA 0.593 5.120 4.527 0.000 0.000 0.335 140 F C -0.695 175.097 175.800 -0.013 0.000 1.130 140 F CA -1.050 57.007 58.000 0.096 0.000 0.948 140 F CB 1.614 40.627 39.000 0.020 0.000 1.154 140 F HN -0.015 nan 8.300 nan 0.000 0.439 141 V N 2.656 122.591 119.914 0.035 0.000 2.448 141 V HA 0.578 4.698 4.120 0.000 0.000 0.295 141 V C -0.536 175.419 176.094 -0.231 0.000 1.025 141 V CA -0.551 61.618 62.300 -0.218 0.000 0.859 141 V CB 1.739 33.192 31.823 -0.616 0.000 0.988 141 V HN 0.724 nan 8.190 nan 0.000 0.431 142 E N 2.443 122.464 120.200 -0.299 0.000 2.423 142 E HA 0.406 4.756 4.350 0.000 0.000 0.269 142 E C 0.300 176.725 176.600 -0.293 0.000 0.948 142 E CA -0.483 55.736 56.400 -0.302 0.000 0.802 142 E CB 1.754 31.184 29.700 -0.449 0.000 1.339 142 E HN 0.480 nan 8.360 nan 0.000 0.445 143 D N 0.453 120.768 120.400 -0.143 0.000 2.117 143 D HA -0.113 4.527 4.640 0.000 0.000 0.197 143 D C 0.990 177.316 176.300 0.043 0.000 0.987 143 D CA 1.559 55.559 54.000 -0.000 0.000 0.829 143 D CB 0.024 40.923 40.800 0.165 0.000 0.961 143 D HN 0.609 nan 8.370 nan 0.000 0.460 144 W N -0.090 121.210 121.300 0.000 0.000 3.008 144 W HA 0.473 5.133 4.660 0.000 0.000 0.355 144 W C -0.144 176.407 176.519 0.052 0.000 1.095 144 W CA -0.259 57.114 57.345 0.047 0.000 1.738 144 W CB -0.040 29.471 29.460 0.084 0.000 1.091 144 W HN -0.267 nan 8.180 nan 0.000 0.574 145 V N 1.576 121.090 119.914 -0.667 0.000 2.932 145 V HA 0.500 4.620 4.120 0.000 0.000 0.307 145 V C -1.443 174.312 176.094 -0.566 0.000 1.147 145 V CA -0.618 61.219 62.300 -0.772 0.000 0.951 145 V CB 2.565 33.651 31.823 -1.229 0.000 1.031 145 V HN 0.117 nan 8.190 nan 0.000 0.426 146 E N 5.424 125.378 120.200 -0.409 0.000 2.263 146 E HA 0.585 4.935 4.350 0.000 0.000 0.268 146 E C -1.714 174.882 176.600 -0.006 0.000 0.884 146 E CA -0.698 55.608 56.400 -0.158 0.000 0.766 146 E CB 1.950 31.597 29.700 -0.089 0.000 1.196 146 E HN 0.718 nan 8.360 nan 0.000 0.416 147 I N 4.774 125.399 120.570 0.092 0.000 2.354 147 I HA 0.361 4.532 4.170 0.000 0.000 0.292 147 I C -0.160 176.140 176.117 0.304 0.000 0.989 147 I CA -0.673 60.707 61.300 0.134 0.000 1.188 147 I CB 1.608 39.639 38.000 0.052 0.000 1.342 147 I HN 0.533 nan 8.210 nan 0.000 0.457 148 M N 7.046 126.782 119.600 0.227 0.000 2.085 148 M HA 0.409 4.889 4.480 0.000 0.000 0.309 148 M C -1.596 174.700 176.300 -0.006 0.000 0.947 148 M CA -0.940 54.399 55.300 0.065 0.000 0.918 148 M CB 1.109 33.835 32.600 0.211 0.000 1.504 148 M HN 0.324 nan 8.290 nan 0.000 0.420 149 L N 4.113 125.310 121.223 -0.044 0.000 2.380 149 L HA 0.639 4.980 4.340 0.000 0.000 0.273 149 L C -0.056 176.745 176.870 -0.115 0.000 1.138 149 L CA 0.174 54.991 54.840 -0.038 0.000 0.832 149 L CB 1.048 43.117 42.059 0.017 0.000 1.124 149 L HN 0.774 nan 8.230 nan 0.000 0.454 150 A N 4.213 126.986 122.820 -0.079 0.000 2.398 150 A HA 0.731 5.051 4.320 0.000 0.000 0.301 150 A C -0.670 176.856 177.584 -0.097 0.000 1.041 150 A CA -0.781 51.194 52.037 -0.102 0.000 0.711 150 A CB 0.992 19.945 19.000 -0.078 0.000 1.240 150 A HN 0.627 nan 8.150 nan 0.000 0.420 151 K N 2.357 122.697 120.400 -0.101 0.000 2.339 151 K HA 0.554 4.874 4.320 0.000 0.000 0.264 151 K C -1.207 175.328 176.600 -0.108 0.000 0.986 151 K CA -0.069 56.164 56.287 -0.091 0.000 0.866 151 K CB 1.728 34.189 32.500 -0.065 0.000 1.103 151 K HN 0.638 nan 8.250 nan 0.000 0.441 152 I N 5.308 125.793 120.570 -0.141 0.000 2.312 152 I HA 0.230 4.401 4.170 0.000 0.000 0.290 152 I C -2.166 173.899 176.117 -0.087 0.000 1.008 152 I CA -2.586 58.630 61.300 -0.140 0.000 1.226 152 I CB 1.176 39.035 38.000 -0.234 0.000 1.371 152 I HN 0.256 nan 8.210 nan 0.000 0.468 153 P HA 0.019 nan 4.420 nan 0.000 0.268 153 P C 0.400 177.687 177.300 -0.021 0.000 1.208 153 P CA -0.012 63.067 63.100 -0.035 0.000 0.777 153 P CB 0.547 32.229 31.700 -0.031 0.000 0.875 154 G N 1.211 110.007 108.800 -0.007 0.000 2.583 154 G HA2 0.013 3.973 3.960 0.000 0.000 0.275 154 G HA3 0.013 3.973 3.960 0.000 0.000 0.275 154 G C -0.335 174.568 174.900 0.005 0.000 1.342 154 G CA -0.715 44.389 45.100 0.006 0.000 1.030 154 G HN 0.696 nan 8.290 nan 0.000 0.520 155 N N -1.037 117.670 118.700 0.011 0.000 2.699 155 N HA -0.158 4.582 4.740 0.000 0.000 0.256 155 N C 1.033 176.548 175.510 0.008 0.000 0.993 155 N CA 1.196 54.252 53.050 0.010 0.000 0.759 155 N CB -0.890 37.601 38.487 0.006 0.000 0.906 155 N HN 1.607 nan 8.380 nan 0.000 0.541 156 G N -2.356 106.451 108.800 0.012 0.000 2.179 156 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 156 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 156 G C 0.505 175.406 174.900 0.001 0.000 0.990 156 G CA -0.073 45.034 45.100 0.011 0.000 0.646 156 G HN 0.836 nan 8.290 nan 0.000 0.517 157 G N 0.121 108.916 108.800 -0.009 0.000 2.391 157 G HA2 0.441 4.401 3.960 0.000 0.000 0.234 157 G HA3 0.441 4.401 3.960 0.000 0.000 0.234 157 G C -0.046 174.833 174.900 -0.034 0.000 1.284 157 G CA 1.070 46.155 45.100 -0.026 0.000 0.873 157 G HN 1.131 nan 8.290 nan 0.000 0.549 158 E N 1.019 121.194 120.200 -0.043 0.000 2.363 158 E HA 0.408 4.758 4.350 0.000 0.000 0.281 158 E C -1.318 175.249 176.600 -0.055 0.000 0.953 158 E CA -1.024 55.347 56.400 -0.049 0.000 0.778 158 E CB 1.536 31.219 29.700 -0.029 0.000 1.220 158 E HN 0.369 nan 8.360 nan 0.000 0.431 159 M N 5.040 124.595 119.600 -0.075 0.000 2.047 159 M HA 0.460 4.941 4.480 0.000 0.000 0.342 159 M C -2.626 173.625 176.300 -0.083 0.000 1.058 159 M CA -2.406 52.870 55.300 -0.040 0.000 0.991 159 M CB 0.997 33.603 32.600 0.010 0.000 1.474 159 M HN 0.239 nan 8.290 nan 0.000 0.419 160 P HA 0.022 nan 4.420 nan 0.000 0.266 160 P C -0.957 176.375 177.300 0.054 0.000 1.193 160 P CA 0.308 63.416 63.100 0.014 0.000 0.770 160 P CB 0.092 31.827 31.700 0.059 0.000 0.836 161 F N 3.432 123.417 119.950 0.058 0.000 2.572 161 F HA 0.149 4.676 4.527 0.001 0.000 0.370 161 F C 1.715 177.513 175.800 -0.003 0.000 1.103 161 F CA 1.471 59.452 58.000 -0.031 0.000 1.286 161 F CB 0.014 38.981 39.000 -0.055 0.000 1.105 161 F HN 0.468 nan 8.300 nan 0.000 0.583 162 H N 0.783 119.802 119.070 -0.085 0.000 2.887 162 H HA 0.615 5.171 4.556 0.000 0.000 0.290 162 H C -1.817 173.281 175.328 -0.384 0.000 1.429 162 H CA -1.373 54.575 56.048 -0.167 0.000 1.137 162 H CB 1.579 31.268 29.762 -0.122 0.000 1.824 162 H HN 0.557 nan 8.280 nan 0.000 0.520 163 K N -0.049 120.230 120.400 -0.202 0.000 2.522 163 K HA 0.630 4.951 4.320 0.000 0.000 0.275 163 K C -1.687 174.838 176.600 -0.126 0.000 1.006 163 K CA -0.964 55.112 56.287 -0.352 0.000 0.890 163 K CB 2.624 35.026 32.500 -0.163 0.000 1.475 163 K HN 0.933 nan 8.250 nan 0.000 0.441 164 H N -1.943 117.235 119.070 0.180 0.000 3.094 164 H HA 0.278 4.834 4.556 0.001 0.000 0.335 164 H C -0.151 175.265 175.328 0.147 0.000 1.254 164 H CA -1.319 54.823 56.048 0.157 0.000 1.240 164 H CB 0.732 30.602 29.762 0.180 0.000 1.936 164 H HN 0.671 nan 8.280 nan 0.000 0.536 165 R N 1.157 121.819 120.500 0.269 0.000 2.200 165 R HA -0.073 4.267 4.340 0.000 0.000 0.234 165 R C -0.583 175.866 176.300 0.249 0.000 1.127 165 R CA 0.813 57.036 56.100 0.205 0.000 0.989 165 R CB -0.891 29.485 30.300 0.127 0.000 0.869 165 R HN 0.511 nan 8.270 nan 0.000 0.459 166 N N 2.474 121.338 118.700 0.274 0.000 2.411 166 N HA -0.033 4.707 4.740 0.000 0.000 0.261 166 N C -0.542 175.178 175.510 0.349 0.000 1.248 166 N CA 0.229 53.420 53.050 0.236 0.000 0.885 166 N CB 0.430 38.957 38.487 0.067 0.000 1.062 166 N HN 0.197 nan 8.380 nan 0.000 0.471 167 E N 1.208 121.583 120.200 0.292 0.000 2.413 167 E HA -0.040 4.310 4.350 0.000 0.000 0.263 167 E C -0.485 176.251 176.600 0.226 0.000 1.015 167 E CA 0.233 56.796 56.400 0.271 0.000 0.916 167 E CB 0.509 30.368 29.700 0.266 0.000 0.947 167 E HN 0.463 nan 8.360 nan 0.000 0.440 168 Q N 3.754 123.617 119.800 0.104 0.000 2.280 168 Q HA 0.395 4.736 4.340 0.000 0.000 0.259 168 Q C -1.776 174.112 176.000 -0.186 0.000 0.964 168 Q CA -0.453 55.258 55.803 -0.153 0.000 0.844 168 Q CB 0.920 29.562 28.738 -0.160 0.000 1.334 168 Q HN 0.517 nan 8.270 nan 0.000 0.423 169 I N 2.414 122.756 120.570 -0.379 0.000 2.545 169 I HA 0.809 4.979 4.170 0.000 0.000 0.292 169 I C 0.011 175.583 176.117 -0.909 0.000 1.040 169 I CA -0.698 60.173 61.300 -0.714 0.000 1.068 169 I CB 2.478 40.126 38.000 -0.587 0.000 1.251 169 I HN 0.691 nan 8.210 nan 0.000 0.424 170 G N 5.284 113.153 108.800 -1.551 0.000 2.690 170 G HA2 0.786 4.746 3.960 0.000 0.000 0.291 170 G HA3 0.786 4.746 3.960 0.000 0.000 0.291 170 G C -2.015 172.472 174.900 -0.687 0.000 1.403 170 G CA -0.527 43.977 45.100 -0.994 0.000 0.864 170 G HN 0.592 nan 8.290 nan 0.000 0.480 171 I N -0.135 120.276 120.570 -0.265 0.000 2.619 171 I HA 0.502 4.673 4.170 0.000 0.000 0.292 171 I C -0.320 175.784 176.117 -0.022 0.000 1.100 171 I CA -0.877 60.339 61.300 -0.141 0.000 1.043 171 I CB 1.701 39.581 38.000 -0.200 0.000 1.239 171 I HN 0.722 nan 8.210 nan 0.000 0.420 172 C N 7.829 127.150 119.300 0.035 0.000 2.632 172 C HA 0.449 4.909 4.460 0.000 0.000 0.415 172 C C 1.149 176.061 174.990 -0.129 0.000 1.332 172 C CA -0.291 58.783 59.018 0.094 0.000 1.874 172 C CB -1.035 26.791 27.740 0.142 0.000 2.596 172 C HN 0.691 nan 8.230 nan 0.000 0.590 173 I N 4.025 124.571 120.570 -0.040 0.000 3.621 173 I HA 0.575 4.745 4.170 0.000 0.000 0.325 173 I C 0.306 176.602 176.117 0.298 0.000 1.554 173 I CA 0.003 61.247 61.300 -0.094 0.000 1.053 173 I CB -0.169 37.781 38.000 -0.083 0.000 1.302 173 I HN 0.793 nan 8.210 nan 0.000 0.518 174 G N -0.128 108.857 108.800 0.309 0.000 2.476 174 G HA2 0.481 4.441 3.960 0.000 0.000 0.309 174 G HA3 0.481 4.441 3.960 0.000 0.000 0.309 174 G C -0.095 174.929 174.900 0.208 0.000 1.575 174 G CA 0.078 45.339 45.100 0.268 0.000 0.913 174 G HN 0.734 nan 8.290 nan 0.000 0.623 175 G N 0.458 109.359 108.800 0.169 0.000 2.574 175 G HA2 0.464 4.424 3.960 0.000 0.000 0.286 175 G HA3 0.464 4.424 3.960 0.000 0.000 0.286 175 G C 0.784 175.783 174.900 0.166 0.000 1.212 175 G CA 1.097 46.279 45.100 0.136 0.000 0.979 175 G HN 2.606 nan 8.290 nan 0.000 0.557 176 G N -2.104 106.804 108.800 0.180 0.000 2.646 176 G HA2 0.918 4.878 3.960 0.000 0.000 0.291 176 G HA3 0.918 4.878 3.960 0.000 0.000 0.291 176 G C -1.104 173.953 174.900 0.262 0.000 1.445 176 G CA 0.387 45.587 45.100 0.165 0.000 0.814 176 G HN 2.346 nan 8.290 nan 0.000 0.495 177 Y N -1.632 118.678 120.300 0.016 0.000 2.732 177 Y HA 0.651 5.201 4.550 0.000 0.000 0.342 177 Y C -1.909 173.987 175.900 -0.008 0.000 1.203 177 Y CA -1.596 56.507 58.100 0.004 0.000 1.092 177 Y CB 0.729 39.192 38.460 0.004 0.000 1.345 177 Y HN 0.417 nan 8.280 nan 0.000 0.458 178 D N 2.397 122.823 120.400 0.044 0.000 2.249 178 D HA 0.424 5.065 4.640 0.000 0.000 0.246 178 D C -0.955 175.343 176.300 -0.004 0.000 1.114 178 D CA 0.060 54.026 54.000 -0.057 0.000 0.854 178 D CB 1.585 42.392 40.800 0.013 0.000 1.132 178 D HN 0.702 nan 8.370 nan 0.000 0.461 179 M N 1.680 121.208 119.600 -0.120 0.000 2.364 179 M HA 0.399 4.879 4.480 0.000 0.000 0.334 179 M C -1.008 175.374 176.300 0.137 0.000 1.107 179 M CA -0.082 55.237 55.300 0.032 0.000 0.988 179 M CB 1.812 34.451 32.600 0.065 0.000 1.673 179 M HN 0.099 nan 8.290 nan 0.000 0.441 180 T N 4.103 118.767 114.554 0.185 0.000 2.824 180 T HA 0.725 5.076 4.350 0.000 0.000 0.282 180 T C -1.279 173.582 174.700 0.269 0.000 0.993 180 T CA -0.611 61.676 62.100 0.312 0.000 0.967 180 T CB 1.250 70.433 68.868 0.524 0.000 0.960 180 T HN 0.486 nan 8.240 nan 0.000 0.441 181 V N 3.670 123.698 119.914 0.189 0.000 2.482 181 V HA 0.354 4.475 4.120 0.000 0.000 0.295 181 V C 0.011 175.890 176.094 -0.359 0.000 1.026 181 V CA -0.885 61.306 62.300 -0.182 0.000 0.856 181 V CB 1.494 32.997 31.823 -0.533 0.000 1.001 181 V HN 0.972 nan 8.190 nan 0.000 0.424 182 E N 3.795 123.826 120.200 -0.281 0.000 2.183 182 E HA -0.277 4.073 4.350 0.000 0.000 0.196 182 E C 1.321 177.880 176.600 -0.068 0.000 1.364 182 E CA 1.046 57.327 56.400 -0.199 0.000 0.700 182 E CB -1.124 28.417 29.700 -0.265 0.000 1.106 182 E HN 1.588 nan 8.360 nan 0.000 0.347 183 G N -1.173 107.600 108.800 -0.046 0.000 2.189 183 G HA2 -0.402 3.558 3.960 0.000 0.000 0.267 183 G HA3 -0.402 3.558 3.960 0.000 0.000 0.267 183 G C 0.436 175.379 174.900 0.071 0.000 0.975 183 G CA 0.439 45.530 45.100 -0.015 0.000 0.644 183 G HN 0.517 nan 8.290 nan 0.000 0.537 184 C N 1.601 120.985 119.300 0.141 0.000 2.265 184 C HA 0.688 5.148 4.460 0.000 0.000 0.332 184 C C 0.740 175.871 174.990 0.235 0.000 1.248 184 C CA -0.164 58.997 59.018 0.238 0.000 1.727 184 C CB 0.506 28.521 27.740 0.458 0.000 2.348 184 C HN 0.434 nan 8.230 nan 0.000 0.519 185 T N 3.413 118.023 114.554 0.094 0.000 2.771 185 T HA 0.561 4.911 4.350 0.000 0.000 0.281 185 T C -0.378 174.202 174.700 -0.200 0.000 0.982 185 T CA -0.236 61.863 62.100 -0.001 0.000 0.978 185 T CB 1.177 70.064 68.868 0.032 0.000 0.930 185 T HN 0.431 nan 8.240 nan 0.000 0.447 186 V N 3.447 123.098 119.914 -0.439 0.000 2.656 186 V HA 0.321 4.442 4.120 0.000 0.000 0.307 186 V C -0.170 175.682 176.094 -0.402 0.000 1.051 186 V CA -1.024 60.925 62.300 -0.585 0.000 0.893 186 V CB 2.171 33.214 31.823 -1.301 0.000 0.999 186 V HN 0.863 nan 8.190 nan 0.000 0.426 187 E N 5.140 125.174 120.200 -0.277 0.000 2.029 187 E HA 0.247 4.597 4.350 0.000 0.000 0.276 187 E C -0.469 175.982 176.600 -0.248 0.000 1.163 187 E CA -0.319 55.950 56.400 -0.219 0.000 0.909 187 E CB 0.539 30.162 29.700 -0.128 0.000 1.046 187 E HN 0.439 nan 8.360 nan 0.000 0.406 188 M N 2.972 122.350 119.600 -0.369 0.000 2.219 188 M HA 0.170 4.650 4.480 0.000 0.000 0.353 188 M C 0.228 176.427 176.300 -0.168 0.000 1.304 188 M CA 0.604 55.701 55.300 -0.338 0.000 1.115 188 M CB 0.135 32.320 32.600 -0.691 0.000 1.664 188 M HN 0.266 nan 8.290 nan 0.000 0.459 189 K N 1.208 121.570 120.400 -0.065 0.000 2.316 189 K HA 0.497 4.817 4.320 0.000 0.000 0.234 189 K C -0.738 175.912 176.600 0.083 0.000 1.054 189 K CA -0.840 55.465 56.287 0.031 0.000 0.879 189 K CB 1.273 33.794 32.500 0.036 0.000 1.252 189 K HN 0.410 nan 8.250 nan 0.000 0.471 190 F N 1.193 121.151 119.950 0.013 0.000 2.590 190 F HA 0.087 4.614 4.527 0.000 0.000 0.389 190 F C 1.151 176.957 175.800 0.010 0.000 1.049 190 F CA 1.981 59.997 58.000 0.027 0.000 1.199 190 F CB -0.121 38.900 39.000 0.034 0.000 1.058 190 F HN 0.815 nan 8.300 nan 0.000 0.556 191 G N 2.849 111.337 108.800 -0.521 0.000 2.213 191 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 191 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 191 G C 0.339 175.163 174.900 -0.127 0.000 0.991 191 G CA 0.039 44.943 45.100 -0.326 0.000 0.629 191 G HN 0.828 nan 8.290 nan 0.000 0.517 192 T N 1.636 116.149 114.554 -0.067 0.000 2.888 192 T HA 0.569 4.920 4.350 0.000 0.000 0.301 192 T C 0.468 175.210 174.700 0.070 0.000 1.001 192 T CA 0.766 62.879 62.100 0.022 0.000 1.147 192 T CB 1.679 70.557 68.868 0.017 0.000 0.931 192 T HN 1.455 nan 8.240 nan 0.000 0.541 193 A N 3.160 126.067 122.820 0.144 0.000 2.355 193 A HA 0.781 5.102 4.320 0.000 0.000 0.324 193 A C -0.975 176.763 177.584 0.256 0.000 1.117 193 A CA -0.989 51.101 52.037 0.088 0.000 0.785 193 A CB 0.893 19.933 19.000 0.068 0.000 1.254 193 A HN 0.885 nan 8.150 nan 0.000 0.453 194 Y N -1.149 119.157 120.300 0.010 0.000 2.499 194 Y HA 0.823 5.374 4.550 0.001 0.000 0.347 194 Y C -1.629 174.135 175.900 -0.226 0.000 0.987 194 Y CA -2.253 55.813 58.100 -0.057 0.000 1.044 194 Y CB 1.240 39.626 38.460 -0.124 0.000 1.245 194 Y HN 0.403 nan 8.280 nan 0.000 0.461 195 F N 2.337 122.253 119.950 -0.057 0.000 2.496 195 F HA 0.550 5.077 4.527 0.000 0.000 0.341 195 F C -0.880 174.945 175.800 0.043 0.000 1.134 195 F CA -0.766 57.202 58.000 -0.054 0.000 0.968 195 F CB 1.519 40.483 39.000 -0.059 0.000 1.205 195 F HN 0.598 nan 8.300 nan 0.000 0.436 196 C N 3.458 122.849 119.300 0.151 0.000 2.264 196 C HA 0.404 4.864 4.460 0.000 0.000 0.324 196 C C 0.454 175.522 174.990 0.130 0.000 1.267 196 C CA -0.956 58.117 59.018 0.091 0.000 1.618 196 C CB 0.157 27.825 27.740 -0.121 0.000 2.278 196 C HN 0.668 nan 8.230 nan 0.000 0.499 197 E N 2.726 123.019 120.200 0.155 0.000 2.397 197 E HA 0.219 4.569 4.350 0.000 0.000 0.254 197 E C -2.290 174.402 176.600 0.153 0.000 1.231 197 E CA -1.392 55.094 56.400 0.144 0.000 0.954 197 E CB 0.023 29.800 29.700 0.128 0.000 1.024 197 E HN 0.376 nan 8.360 nan 0.000 0.481 198 P HA 0.068 nan 4.420 nan 0.000 0.267 198 P C -0.358 177.019 177.300 0.128 0.000 1.205 198 P CA 0.509 63.708 63.100 0.164 0.000 0.765 198 P CB 0.451 32.233 31.700 0.137 0.000 0.828 199 R N -0.337 120.238 120.500 0.124 0.000 3.728 199 R HA -0.168 4.173 4.340 0.000 0.000 0.478 199 R C -0.312 176.014 176.300 0.043 0.000 0.932 199 R CA 0.683 56.825 56.100 0.071 0.000 1.317 199 R CB -1.928 28.412 30.300 0.066 0.000 1.987 199 R HN 0.600 nan 8.270 nan 0.000 0.509 200 E N 2.609 122.850 120.200 0.068 0.000 2.299 200 E HA 0.042 4.392 4.350 0.000 0.000 0.272 200 E C -0.271 176.350 176.600 0.034 0.000 1.043 200 E CA -0.231 56.194 56.400 0.041 0.000 0.895 200 E CB 0.464 30.193 29.700 0.048 0.000 1.011 200 E HN 0.013 nan 8.360 nan 0.000 0.432 201 D N 4.271 124.645 120.400 -0.044 0.000 2.458 201 D HA 0.028 4.668 4.640 0.000 0.000 0.243 201 D C 0.148 176.433 176.300 -0.026 0.000 1.146 201 D CA 0.712 54.654 54.000 -0.097 0.000 0.877 201 D CB 0.469 41.224 40.800 -0.075 0.000 1.176 201 D HN 0.519 nan 8.370 nan 0.000 0.461 202 H N -1.115 117.875 119.070 -0.133 0.000 3.064 202 H HA 0.691 5.247 4.556 0.000 0.000 0.352 202 H C -0.704 174.475 175.328 -0.248 0.000 1.260 202 H CA -1.143 54.827 56.048 -0.130 0.000 1.160 202 H CB 1.378 30.979 29.762 -0.269 0.000 1.879 202 H HN 0.508 nan 8.280 nan 0.000 0.544 203 G N -0.382 108.220 108.800 -0.331 0.000 2.608 203 G HA2 0.700 4.660 3.960 0.000 0.000 0.291 203 G HA3 0.700 4.660 3.960 0.000 0.000 0.291 203 G C -1.927 172.669 174.900 -0.506 0.000 1.425 203 G CA -0.324 44.279 45.100 -0.828 0.000 0.787 203 G HN 0.928 nan 8.290 nan 0.000 0.484 204 A N -0.596 121.998 122.820 -0.375 0.000 2.594 204 A HA 0.855 5.175 4.320 0.000 0.000 0.295 204 A C -1.624 175.923 177.584 -0.061 0.000 1.071 204 A CA -0.510 51.478 52.037 -0.081 0.000 0.685 204 A CB 1.665 20.716 19.000 0.085 0.000 1.285 204 A HN 1.706 nan 8.150 nan 0.000 0.405 205 I N 1.081 121.691 120.570 0.066 0.000 2.692 205 I HA 0.443 4.614 4.170 0.000 0.000 0.293 205 I C -1.653 174.532 176.117 0.115 0.000 1.200 205 I CA -0.559 60.769 61.300 0.047 0.000 1.036 205 I CB 2.137 40.156 38.000 0.032 0.000 1.258 205 I HN 0.660 nan 8.210 nan 0.000 0.421 206 N N 6.507 125.247 118.700 0.067 0.000 2.501 206 N HA 0.413 5.153 4.740 0.000 0.000 0.245 206 N C 0.104 175.646 175.510 0.053 0.000 0.974 206 N CA -0.374 52.729 53.050 0.087 0.000 0.941 206 N CB 1.055 39.566 38.487 0.041 0.000 1.122 206 N HN 0.604 nan 8.380 nan 0.000 0.507 207 R N 0.749 121.284 120.500 0.058 0.000 2.223 207 R HA 0.075 4.415 4.340 0.000 0.000 0.198 207 R C 0.931 177.251 176.300 0.033 0.000 0.984 207 R CA 0.122 56.245 56.100 0.039 0.000 1.018 207 R CB 0.086 30.407 30.300 0.036 0.000 0.945 207 R HN 0.632 nan 8.270 nan 0.000 0.479 208 S N 0.239 115.963 115.700 0.040 0.000 2.633 208 S HA 0.002 4.473 4.470 0.000 0.000 0.257 208 S C 1.083 175.698 174.600 0.026 0.000 1.265 208 S CA -0.465 57.755 58.200 0.032 0.000 0.980 208 S CB 1.328 64.551 63.200 0.039 0.000 1.017 208 S HN 0.050 nan 8.310 nan 0.000 0.577 209 E N 0.169 120.381 120.200 0.021 0.000 2.285 209 E HA 0.103 4.454 4.350 0.000 0.000 0.194 209 E C -0.034 176.576 176.600 0.016 0.000 0.997 209 E CA 0.834 57.243 56.400 0.016 0.000 0.845 209 E CB 0.138 29.845 29.700 0.012 0.000 0.782 209 E HN 0.388 nan 8.360 nan 0.000 0.491 210 K N 1.103 121.517 120.400 0.022 0.000 2.123 210 K HA 0.161 4.481 4.320 0.000 0.000 0.259 210 K C -0.338 176.277 176.600 0.024 0.000 0.960 210 K CA -0.493 55.808 56.287 0.023 0.000 0.872 210 K CB 1.481 33.998 32.500 0.029 0.000 1.079 210 K HN 0.095 nan 8.250 nan 0.000 0.440 211 E N 0.981 121.189 120.200 0.014 0.000 2.437 211 E HA -0.048 4.303 4.350 0.000 0.000 0.263 211 E C -0.765 175.849 176.600 0.022 0.000 1.030 211 E CA 0.392 56.795 56.400 0.006 0.000 0.934 211 E CB 0.678 30.376 29.700 -0.003 0.000 0.943 211 E HN 0.380 nan 8.360 nan 0.000 0.444 212 S N 2.328 118.030 115.700 0.003 0.000 2.536 212 S HA 0.481 4.951 4.470 0.000 0.000 0.298 212 S C -1.344 173.240 174.600 -0.027 0.000 1.083 212 S CA -0.831 57.387 58.200 0.029 0.000 0.995 212 S CB 0.854 64.092 63.200 0.064 0.000 1.058 212 S HN 0.426 nan 8.310 nan 0.000 0.488 213 K N 1.756 122.174 120.400 0.030 0.000 2.371 213 K HA 0.654 4.975 4.320 0.000 0.000 0.251 213 K C -1.165 175.454 176.600 0.032 0.000 0.934 213 K CA -0.768 55.523 56.287 0.007 0.000 0.798 213 K CB 1.958 34.480 32.500 0.036 0.000 1.204 213 K HN 0.685 nan 8.250 nan 0.000 0.427 214 S N 1.445 117.143 115.700 -0.004 0.000 2.588 214 S HA 0.617 5.087 4.470 0.000 0.000 0.275 214 S C -0.621 173.978 174.600 -0.002 0.000 1.130 214 S CA -0.952 57.267 58.200 0.032 0.000 0.855 214 S CB 0.984 64.237 63.200 0.087 0.000 1.116 214 S HN 0.487 nan 8.310 nan 0.000 0.472 215 I N 2.357 122.911 120.570 -0.027 0.000 2.362 215 I HA 0.418 4.588 4.170 0.000 0.000 0.289 215 I C -0.640 175.419 176.117 -0.096 0.000 0.994 215 I CA -0.705 60.557 61.300 -0.063 0.000 1.158 215 I CB 1.305 39.240 38.000 -0.108 0.000 1.315 215 I HN 0.595 nan 8.210 nan 0.000 0.451 216 N N 7.962 126.616 118.700 -0.076 0.000 2.284 216 N HA 0.612 5.352 4.740 0.000 0.000 0.300 216 N C -0.992 174.373 175.510 -0.242 0.000 1.047 216 N CA -0.502 52.450 53.050 -0.164 0.000 0.821 216 N CB 3.058 41.516 38.487 -0.049 0.000 1.337 216 N HN 0.420 nan 8.380 nan 0.000 0.482 217 I N 1.931 122.242 120.570 -0.431 0.000 2.447 217 I HA 0.404 4.574 4.170 0.000 0.000 0.287 217 I C -0.952 174.805 176.117 -0.600 0.000 1.023 217 I CA -0.650 60.397 61.300 -0.422 0.000 1.083 217 I CB 1.048 38.843 38.000 -0.342 0.000 1.245 217 I HN 0.249 nan 8.210 nan 0.000 0.434 218 F N 5.707 125.412 119.950 -0.409 0.000 2.436 218 F HA 0.567 5.094 4.527 0.000 0.000 0.340 218 F C -0.473 174.974 175.800 -0.589 0.000 1.113 218 F CA -0.545 57.259 58.000 -0.325 0.000 1.022 218 F CB 1.322 40.199 39.000 -0.205 0.000 1.128 218 F HN 0.170 nan 8.300 nan 0.000 0.466 219 F N 3.511 123.545 119.950 0.141 0.000 2.539 219 F HA 0.507 5.034 4.527 0.000 0.000 0.328 219 F C -2.455 173.417 175.800 0.119 0.000 1.148 219 F CA -2.526 55.550 58.000 0.126 0.000 0.940 219 F CB 1.223 40.303 39.000 0.134 0.000 1.194 219 F HN 0.219 nan 8.300 nan 0.000 0.438 220 P HA 0.293 nan 4.420 nan 0.000 0.297 220 P C -2.665 174.646 177.300 0.019 0.000 1.303 220 P CA -1.551 61.641 63.100 0.153 0.000 0.753 220 P CB 0.003 31.769 31.700 0.111 0.000 1.281 221 P HA 0.051 nan 4.420 nan 0.000 0.266 221 P C 0.497 177.630 177.300 -0.279 0.000 1.193 221 P CA 0.403 63.392 63.100 -0.184 0.000 0.770 221 P CB 0.424 31.994 31.700 -0.217 0.000 0.836 222 R N 1.651 121.837 120.500 -0.524 0.000 2.164 222 R HA 0.083 4.424 4.340 0.000 0.000 0.198 222 R C 1.010 176.825 176.300 -0.808 0.000 1.028 222 R CA 0.788 56.413 56.100 -0.791 0.000 1.083 222 R CB -0.137 29.312 30.300 -1.418 0.000 1.026 222 R HN 0.372 nan 8.270 nan 0.000 0.514 223 Y N 0.180 120.165 120.300 -0.526 0.000 2.382 223 Y HA 0.296 4.846 4.550 0.000 0.000 0.292 223 Y C 0.166 175.791 175.900 -0.458 0.000 1.151 223 Y CA 0.260 58.074 58.100 -0.478 0.000 1.198 223 Y CB 0.177 38.283 38.460 -0.591 0.000 1.195 223 Y HN -0.000 nan 8.280 nan 0.000 0.530 224 N N 1.020 119.466 118.700 -0.424 0.000 2.949 224 N HA 0.241 4.981 4.740 0.000 0.000 0.243 224 N C -0.609 174.687 175.510 -0.358 0.000 1.113 224 N CA -0.301 52.504 53.050 -0.408 0.000 0.980 224 N CB 0.578 38.694 38.487 -0.617 0.000 1.256 224 N HN 0.075 nan 8.380 nan 0.000 0.508 225 R N 1.548 121.900 120.500 -0.248 0.000 2.528 225 R HA 0.795 5.135 4.340 0.000 0.000 0.271 225 R C -0.544 175.665 176.300 -0.150 0.000 1.056 225 R CA -0.313 55.670 56.100 -0.194 0.000 1.117 225 R CB 0.676 30.883 30.300 -0.155 0.000 1.085 225 R HN 0.509 nan 8.270 nan 0.000 0.530 226 A N 0.000 122.753 122.820 -0.111 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 226 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486