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 3dhr_1_D DATA FIRST_RESID 2 DATA SEQUENCE HWSAEEKQLI TSIWGKVNVA DCGAEALARL LIVYPWTQRF FSSFGNLSSA DATA SEQUENCE TAISGNPNVK AHGKKVLTSF GDAVKNLDNI KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGDILV IILAAHFGKD FTPECQAAWQ KLVRVVAHAL ARKYH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.119 175.328 -0.348 0.000 0.993 2 H CA 0.000 55.858 56.048 -0.317 0.000 1.023 2 H CB 0.000 29.613 29.762 -0.249 0.000 1.292 3 W N 3.940 125.299 121.300 0.099 0.000 2.335 3 W HA 0.373 5.034 4.660 0.002 0.000 0.306 3 W C 0.566 177.085 176.519 0.001 0.000 1.216 3 W CA -0.293 57.054 57.345 0.005 0.000 1.237 3 W CB 0.940 30.395 29.460 -0.008 0.000 1.243 3 W HN 0.218 nan 8.180 nan 0.000 0.493 4 S N 1.705 117.538 115.700 0.221 0.000 2.632 4 S HA 0.567 5.038 4.470 0.002 0.000 0.267 4 S C 1.060 175.730 174.600 0.118 0.000 1.276 4 S CA -0.278 57.998 58.200 0.127 0.000 0.998 4 S CB 1.641 64.885 63.200 0.073 0.000 0.953 4 S HN 0.628 nan 8.310 nan 0.000 0.547 5 A N 0.270 123.130 122.820 0.066 0.000 1.969 5 A HA -0.049 4.272 4.320 0.002 0.000 0.218 5 A C 2.068 179.666 177.584 0.023 0.000 1.169 5 A CA 1.442 53.501 52.037 0.037 0.000 0.635 5 A CB -0.950 18.064 19.000 0.024 0.000 0.810 5 A HN 0.964 nan 8.150 nan 0.000 0.445 6 E N -0.420 119.798 120.200 0.030 0.000 2.208 6 E HA -0.149 4.202 4.350 0.002 0.000 0.193 6 E C 1.774 178.385 176.600 0.019 0.000 0.988 6 E CA 0.812 57.223 56.400 0.019 0.000 0.828 6 E CB -0.010 29.700 29.700 0.017 0.000 0.763 6 E HN 0.760 nan 8.360 nan 0.000 0.478 7 E N 0.264 120.495 120.200 0.052 0.000 2.107 7 E HA -0.131 4.220 4.350 0.002 0.000 0.191 7 E C 1.953 178.527 176.600 -0.045 0.000 0.982 7 E CA 0.764 57.206 56.400 0.070 0.000 0.809 7 E CB 0.162 30.020 29.700 0.262 0.000 0.756 7 E HN 0.099 nan 8.360 nan 0.000 0.459 8 K N 0.845 121.210 120.400 -0.059 0.000 2.097 8 K HA -0.205 4.116 4.320 0.002 0.000 0.206 8 K C 2.365 178.892 176.600 -0.122 0.000 1.049 8 K CA 1.606 57.792 56.287 -0.167 0.000 0.933 8 K CB -0.088 32.340 32.500 -0.120 0.000 0.717 8 K HN 0.215 nan 8.250 nan 0.000 0.442 9 Q N 0.725 120.492 119.800 -0.056 0.000 2.172 9 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 9 Q C 1.950 177.943 176.000 -0.012 0.000 0.964 9 Q CA 1.013 56.801 55.803 -0.026 0.000 0.855 9 Q CB -0.236 28.497 28.738 -0.008 0.000 0.918 9 Q HN 0.252 nan 8.270 nan 0.000 0.444 10 L N 0.253 121.464 121.223 -0.021 0.000 2.156 10 L HA -0.056 4.285 4.340 0.002 0.000 0.208 10 L C 2.329 179.239 176.870 0.067 0.000 1.095 10 L CA 0.736 55.586 54.840 0.016 0.000 0.770 10 L CB -0.134 41.927 42.059 0.003 0.000 0.914 10 L HN 0.246 nan 8.230 nan 0.000 0.439 11 I N -1.062 119.438 120.570 -0.117 0.000 2.277 11 I HA -0.208 3.963 4.170 0.002 0.000 0.243 11 I C 2.481 178.634 176.117 0.060 0.000 1.094 11 I CA 1.151 62.281 61.300 -0.283 0.000 1.393 11 I CB -0.309 37.231 38.000 -0.767 0.000 1.078 11 I HN 0.121 nan 8.210 nan 0.000 0.417 12 T N 0.398 114.947 114.554 -0.009 0.000 2.746 12 T HA -0.170 4.181 4.350 0.002 0.000 0.267 12 T C 2.110 176.909 174.700 0.166 0.000 1.039 12 T CA 1.930 64.081 62.100 0.085 0.000 1.142 12 T CB -0.226 68.646 68.868 0.006 0.000 0.866 12 T HN 0.528 nan 8.240 nan 0.000 0.444 13 S N 1.116 116.884 115.700 0.113 0.000 2.355 13 S HA -0.067 4.404 4.470 0.002 0.000 0.222 13 S C 1.994 176.635 174.600 0.069 0.000 1.031 13 S CA 0.823 59.072 58.200 0.081 0.000 0.993 13 S CB -0.663 62.561 63.200 0.041 0.000 0.859 13 S HN 0.287 nan 8.310 nan 0.000 0.453 14 I N 1.070 121.694 120.570 0.089 0.000 2.226 14 I HA -0.054 4.117 4.170 0.002 0.000 0.245 14 I C 2.351 178.530 176.117 0.104 0.000 1.100 14 I CA 1.012 62.235 61.300 -0.129 0.000 1.374 14 I CB -0.627 37.279 38.000 -0.157 0.000 1.057 14 I HN 0.497 nan 8.210 nan 0.000 0.413 15 W N 1.195 122.617 121.300 0.203 0.000 2.374 15 W HA -0.154 4.507 4.660 0.002 0.000 0.288 15 W C 2.147 178.743 176.519 0.128 0.000 1.218 15 W CA 1.265 58.742 57.345 0.219 0.000 1.245 15 W CB -0.362 29.269 29.460 0.285 0.000 1.126 15 W HN 0.254 nan 8.180 nan 0.000 0.545 16 G N 0.532 109.420 108.800 0.147 0.000 2.498 16 G HA2 -0.262 3.699 3.960 0.002 0.000 0.219 16 G HA3 -0.262 3.699 3.960 0.002 0.000 0.219 16 G C 1.456 176.343 174.900 -0.021 0.000 1.119 16 G CA 0.637 45.761 45.100 0.040 0.000 0.766 16 G HN 0.252 nan 8.290 nan 0.000 0.552 17 K N -0.446 119.964 120.400 0.018 0.000 2.358 17 K HA 0.246 4.568 4.320 0.002 0.000 0.200 17 K C -0.234 176.393 176.600 0.044 0.000 1.030 17 K CA -0.242 56.098 56.287 0.088 0.000 1.097 17 K CB 1.474 34.145 32.500 0.286 0.000 0.862 17 K HN 0.085 nan 8.250 nan 0.000 0.534 18 V N 2.930 122.757 119.914 -0.146 0.000 2.408 18 V HA 0.040 4.162 4.120 0.002 0.000 0.267 18 V C 0.166 175.995 176.094 -0.442 0.000 1.047 18 V CA -0.832 61.274 62.300 -0.323 0.000 0.937 18 V CB 0.846 32.343 31.823 -0.543 0.000 0.999 18 V HN 0.273 nan 8.190 nan 0.000 0.472 19 N N 4.398 122.900 118.700 -0.331 0.000 2.405 19 N HA 0.053 4.794 4.740 0.002 0.000 0.260 19 N C 0.998 176.341 175.510 -0.278 0.000 1.152 19 N CA -0.149 52.738 53.050 -0.271 0.000 0.948 19 N CB 1.730 40.097 38.487 -0.201 0.000 1.111 19 N HN 0.442 nan 8.380 nan 0.000 0.485 20 V N 4.333 124.098 119.914 -0.248 0.000 2.407 20 V HA -0.246 3.875 4.120 0.002 0.000 0.248 20 V C 2.343 178.390 176.094 -0.079 0.000 1.055 20 V CA 2.216 64.427 62.300 -0.148 0.000 1.049 20 V CB -0.834 30.962 31.823 -0.045 0.000 0.662 20 V HN 0.789 nan 8.190 nan 0.000 0.455 21 A N -0.018 122.754 122.820 -0.080 0.000 1.873 21 A HA -0.207 4.114 4.320 0.002 0.000 0.215 21 A C 2.040 179.581 177.584 -0.071 0.000 1.186 21 A CA 1.909 53.912 52.037 -0.057 0.000 0.616 21 A CB -0.583 18.387 19.000 -0.050 0.000 0.823 21 A HN 0.525 nan 8.150 nan 0.000 0.442 22 D N -0.439 119.899 120.400 -0.103 0.000 2.084 22 D HA -0.108 4.533 4.640 0.002 0.000 0.196 22 D C 2.061 178.284 176.300 -0.129 0.000 0.985 22 D CA 1.505 55.442 54.000 -0.104 0.000 0.826 22 D CB -0.682 40.049 40.800 -0.115 0.000 0.978 22 D HN 0.406 nan 8.370 nan 0.000 0.456 23 C N 0.806 119.973 119.300 -0.221 0.000 2.435 23 C HA 0.044 4.505 4.460 0.002 0.000 0.279 23 C C 2.726 177.642 174.990 -0.123 0.000 1.321 23 C CA 0.746 59.610 59.018 -0.256 0.000 1.752 23 C CB -1.097 26.410 27.740 -0.388 0.000 1.959 23 C HN 0.448 nan 8.230 nan 0.000 0.500 24 G N 0.471 109.227 108.800 -0.075 0.000 2.402 24 G HA2 -0.032 3.929 3.960 0.002 0.000 0.216 24 G HA3 -0.032 3.929 3.960 0.002 0.000 0.216 24 G C 1.874 176.767 174.900 -0.012 0.000 1.162 24 G CA 1.002 46.094 45.100 -0.013 0.000 0.777 24 G HN 0.585 nan 8.290 nan 0.000 0.539 25 A N 0.708 123.513 122.820 -0.026 0.000 1.877 25 A HA -0.031 4.290 4.320 0.002 0.000 0.216 25 A C 2.151 179.725 177.584 -0.016 0.000 1.186 25 A CA 2.020 54.047 52.037 -0.017 0.000 0.620 25 A CB -0.486 18.499 19.000 -0.025 0.000 0.822 25 A HN 0.464 nan 8.150 nan 0.000 0.443 26 E N -0.230 119.956 120.200 -0.023 0.000 2.110 26 E HA -0.094 4.257 4.350 0.002 0.000 0.193 26 E C 2.129 178.718 176.600 -0.018 0.000 0.988 26 E CA 0.922 57.313 56.400 -0.015 0.000 0.804 26 E CB -0.245 29.462 29.700 0.013 0.000 0.745 26 E HN 0.543 nan 8.360 nan 0.000 0.458 27 A N 0.979 123.786 122.820 -0.022 0.000 1.865 27 A HA -0.195 4.126 4.320 0.002 0.000 0.217 27 A C 2.136 179.726 177.584 0.011 0.000 1.191 27 A CA 1.439 53.470 52.037 -0.010 0.000 0.623 27 A CB -0.749 18.245 19.000 -0.010 0.000 0.826 27 A HN 0.372 nan 8.150 nan 0.000 0.444 28 L N -0.618 120.612 121.223 0.012 0.000 2.109 28 L HA 0.025 4.366 4.340 0.002 0.000 0.207 28 L C 2.751 179.605 176.870 -0.027 0.000 1.086 28 L CA 1.885 56.725 54.840 -0.001 0.000 0.760 28 L CB -0.604 41.462 42.059 0.011 0.000 0.910 28 L HN 0.362 nan 8.230 nan 0.000 0.437 29 A N -0.428 122.381 122.820 -0.018 0.000 1.877 29 A HA -0.238 4.083 4.320 0.002 0.000 0.216 29 A C 2.429 179.992 177.584 -0.035 0.000 1.186 29 A CA 1.882 53.906 52.037 -0.023 0.000 0.620 29 A CB -0.553 18.435 19.000 -0.019 0.000 0.822 29 A HN 0.454 nan 8.150 nan 0.000 0.443 30 R N -1.264 119.216 120.500 -0.034 0.000 2.096 30 R HA -0.093 4.248 4.340 0.002 0.000 0.235 30 R C 2.136 178.401 176.300 -0.059 0.000 1.127 30 R CA 1.356 57.424 56.100 -0.053 0.000 0.968 30 R CB -0.520 29.754 30.300 -0.043 0.000 0.861 30 R HN 0.511 nan 8.270 nan 0.000 0.440 31 L N 1.040 122.260 121.223 -0.004 0.000 2.012 31 L HA -0.171 4.170 4.340 0.002 0.000 0.210 31 L C 1.907 178.765 176.870 -0.020 0.000 1.073 31 L CA 1.733 56.603 54.840 0.051 0.000 0.748 31 L CB -0.252 41.857 42.059 0.083 0.000 0.891 31 L HN 0.133 nan 8.230 nan 0.000 0.431 32 L N -1.277 119.921 121.223 -0.040 0.000 2.217 32 L HA -0.152 4.189 4.340 0.002 0.000 0.211 32 L C 2.327 179.152 176.870 -0.074 0.000 1.107 32 L CA 0.964 55.777 54.840 -0.044 0.000 0.783 32 L CB -0.346 41.699 42.059 -0.022 0.000 0.919 32 L HN 0.302 nan 8.230 nan 0.000 0.442 33 I N -1.415 119.098 120.570 -0.094 0.000 2.494 33 I HA -0.139 4.032 4.170 0.002 0.000 0.250 33 I C 2.210 178.217 176.117 -0.183 0.000 1.112 33 I CA 0.516 61.752 61.300 -0.106 0.000 1.438 33 I CB 0.108 38.057 38.000 -0.085 0.000 1.111 33 I HN -0.069 nan 8.210 nan 0.000 0.431 34 V N -0.454 119.281 119.914 -0.299 0.000 2.488 34 V HA -0.157 3.964 4.120 0.002 0.000 0.246 34 V C 0.095 175.725 176.094 -0.773 0.000 1.046 34 V CA 1.192 63.161 62.300 -0.551 0.000 1.053 34 V CB -0.539 30.841 31.823 -0.738 0.000 0.679 34 V HN 0.288 nan 8.190 nan 0.000 0.458 35 Y N -0.468 119.633 120.300 -0.332 0.000 2.863 35 Y HA 0.415 4.966 4.550 0.002 0.000 0.348 35 Y C -2.020 173.395 175.900 -0.809 0.000 1.028 35 Y CA -2.999 54.613 58.100 -0.813 0.000 1.213 35 Y CB 0.495 38.319 38.460 -1.060 0.000 1.120 35 Y HN 0.167 nan 8.280 nan 0.000 0.598 36 P HA -0.147 nan 4.420 nan 0.000 0.222 36 P C 1.230 178.548 177.300 0.031 0.000 1.147 36 P CA 1.340 64.395 63.100 -0.074 0.000 0.790 36 P CB -0.036 31.691 31.700 0.045 0.000 0.780 37 W N 0.197 121.592 121.300 0.159 0.000 2.465 37 W HA -0.111 4.550 4.660 0.001 0.000 0.268 37 W C 1.528 178.173 176.519 0.211 0.000 1.242 37 W CA 1.529 58.958 57.345 0.140 0.000 1.248 37 W CB -2.502 27.032 29.460 0.123 0.000 1.118 37 W HN -0.075 nan 8.180 nan 0.000 0.587 38 T N -1.511 113.001 114.554 -0.071 0.000 2.929 38 T HA -0.212 4.139 4.350 0.002 0.000 0.271 38 T C 1.547 176.486 174.700 0.398 0.000 1.085 38 T CA 1.611 63.865 62.100 0.255 0.000 1.125 38 T CB -0.614 68.310 68.868 0.092 0.000 0.874 38 T HN 0.483 nan 8.240 nan 0.000 0.494 39 Q N 0.557 120.491 119.800 0.224 0.000 2.291 39 Q HA -0.060 4.281 4.340 0.002 0.000 0.206 39 Q C 2.469 178.554 176.000 0.141 0.000 0.976 39 Q CA 1.077 57.004 55.803 0.207 0.000 0.875 39 Q CB -0.266 28.541 28.738 0.115 0.000 0.927 39 Q HN 0.630 nan 8.270 nan 0.000 0.450 40 R N 0.298 120.836 120.500 0.064 0.000 2.105 40 R HA -0.163 4.179 4.340 0.002 0.000 0.239 40 R C 1.485 177.625 176.300 -0.267 0.000 1.135 40 R CA 1.404 57.425 56.100 -0.133 0.000 0.967 40 R CB -0.143 30.004 30.300 -0.254 0.000 0.861 40 R HN 0.181 nan 8.270 nan 0.000 0.442 41 F N -0.590 119.262 119.950 -0.162 0.000 2.407 41 F HA 0.006 4.534 4.527 0.002 0.000 0.299 41 F C 0.709 176.031 175.800 -0.797 0.000 1.097 41 F CA 0.769 58.477 58.000 -0.487 0.000 1.422 41 F CB 0.194 38.792 39.000 -0.670 0.000 1.067 41 F HN -0.044 nan 8.300 nan 0.000 0.539 42 F N -1.000 118.859 119.950 -0.152 0.000 2.908 42 F HA 0.192 4.721 4.527 0.003 0.000 0.328 42 F C 1.771 177.373 175.800 -0.330 0.000 1.211 42 F CA -0.341 57.323 58.000 -0.560 0.000 1.291 42 F CB -0.650 37.798 39.000 -0.920 0.000 0.962 42 F HN -0.140 nan 8.300 nan 0.000 0.505 43 S N -0.482 115.188 115.700 -0.050 0.000 2.399 43 S HA -0.200 4.271 4.470 0.002 0.000 0.231 43 S C 2.032 176.678 174.600 0.077 0.000 1.022 43 S CA 1.396 59.609 58.200 0.021 0.000 0.983 43 S CB -0.711 62.482 63.200 -0.012 0.000 0.803 43 S HN 0.406 nan 8.310 nan 0.000 0.480 44 S N -0.039 115.711 115.700 0.082 0.000 2.607 44 S HA 0.203 4.674 4.470 0.002 0.000 0.224 44 S C 1.109 175.909 174.600 0.333 0.000 0.969 44 S CA -0.212 58.084 58.200 0.161 0.000 0.927 44 S CB -0.767 62.512 63.200 0.132 0.000 0.772 44 S HN 0.368 nan 8.310 nan 0.000 0.533 45 F N 2.602 122.607 119.950 0.092 0.000 2.293 45 F HA 0.388 4.916 4.527 0.002 0.000 0.297 45 F C 1.904 177.737 175.800 0.056 0.000 1.089 45 F CA 0.042 58.092 58.000 0.083 0.000 1.377 45 F CB -0.648 38.414 39.000 0.104 0.000 1.051 45 F HN 0.533 nan 8.300 nan 0.000 0.511 46 G N -0.445 108.499 108.800 0.240 0.000 2.233 46 G HA2 -0.128 3.833 3.960 0.002 0.000 0.162 46 G HA3 -0.128 3.833 3.960 0.002 0.000 0.162 46 G C -1.007 173.958 174.900 0.109 0.000 1.327 46 G CA -0.641 44.538 45.100 0.132 0.000 1.187 46 G HN 0.099 nan 8.290 nan 0.000 0.479 47 N N 1.346 120.093 118.700 0.079 0.000 2.399 47 N HA 0.496 5.237 4.740 0.002 0.000 0.259 47 N C 0.584 176.135 175.510 0.068 0.000 1.160 47 N CA -0.056 53.031 53.050 0.062 0.000 0.946 47 N CB 0.152 38.664 38.487 0.041 0.000 1.156 47 N HN 0.469 nan 8.380 nan 0.000 0.489 48 L N 2.078 123.343 121.223 0.070 0.000 3.202 48 L HA 0.240 4.581 4.340 0.002 0.000 0.278 48 L C 1.125 178.022 176.870 0.046 0.000 1.268 48 L CA -0.120 54.760 54.840 0.066 0.000 1.034 48 L CB 0.238 42.351 42.059 0.089 0.000 1.407 48 L HN 0.375 nan 8.230 nan 0.000 0.581 49 S N -0.321 115.402 115.700 0.038 0.000 2.489 49 S HA 0.030 4.501 4.470 0.002 0.000 0.228 49 S C 0.876 175.488 174.600 0.021 0.000 0.995 49 S CA 0.531 58.749 58.200 0.029 0.000 0.934 49 S CB 0.022 63.238 63.200 0.026 0.000 0.771 49 S HN 0.615 nan 8.310 nan 0.000 0.522 50 S N -0.723 114.987 115.700 0.017 0.000 2.607 50 S HA 0.789 5.260 4.470 0.002 0.000 0.273 50 S C 0.674 175.276 174.600 0.004 0.000 1.148 50 S CA -0.385 57.820 58.200 0.008 0.000 0.833 50 S CB 1.398 64.602 63.200 0.006 0.000 1.130 50 S HN 0.050 nan 8.310 nan 0.000 0.470 51 A N 1.430 124.247 122.820 -0.006 0.000 1.908 51 A HA 0.012 4.333 4.320 0.002 0.000 0.218 51 A C 2.027 179.604 177.584 -0.011 0.000 1.181 51 A CA 2.451 54.480 52.037 -0.014 0.000 0.627 51 A CB -1.843 17.143 19.000 -0.023 0.000 0.818 51 A HN 0.916 nan 8.150 nan 0.000 0.445 52 T N 0.241 114.790 114.554 -0.009 0.000 2.777 52 T HA 0.033 4.384 4.350 0.002 0.000 0.266 52 T C 2.228 176.927 174.700 -0.003 0.000 1.040 52 T CA 1.458 63.553 62.100 -0.009 0.000 1.141 52 T CB -0.459 68.404 68.868 -0.009 0.000 0.868 52 T HN 0.601 nan 8.240 nan 0.000 0.444 53 A N 1.163 123.986 122.820 0.004 0.000 1.902 53 A HA -0.033 4.288 4.320 0.002 0.000 0.217 53 A C 2.278 179.873 177.584 0.018 0.000 1.181 53 A CA 1.250 53.294 52.037 0.012 0.000 0.623 53 A CB -0.780 18.231 19.000 0.019 0.000 0.818 53 A HN 0.520 nan 8.150 nan 0.000 0.443 54 I N -0.502 120.079 120.570 0.019 0.000 2.202 54 I HA -0.201 3.970 4.170 0.002 0.000 0.242 54 I C 2.661 178.785 176.117 0.011 0.000 1.091 54 I CA 1.435 62.750 61.300 0.025 0.000 1.368 54 I CB -0.312 37.698 38.000 0.017 0.000 1.058 54 I HN 0.203 nan 8.210 nan 0.000 0.410 55 S N 0.458 116.157 115.700 -0.002 0.000 2.400 55 S HA -0.118 4.354 4.470 0.002 0.000 0.232 55 S C 1.845 176.438 174.600 -0.012 0.000 1.025 55 S CA 1.479 59.672 58.200 -0.011 0.000 0.993 55 S CB -0.416 62.773 63.200 -0.018 0.000 0.808 55 S HN 0.659 nan 8.310 nan 0.000 0.478 56 G N 0.876 109.671 108.800 -0.009 0.000 3.126 56 G HA2 0.068 4.029 3.960 0.002 0.000 0.224 56 G HA3 0.068 4.029 3.960 0.002 0.000 0.224 56 G C 0.219 175.111 174.900 -0.014 0.000 1.142 56 G CA -0.435 44.657 45.100 -0.013 0.000 0.759 56 G HN 0.298 nan 8.290 nan 0.000 0.550 57 N N 1.738 120.434 118.700 -0.007 0.000 2.438 57 N HA 0.075 4.816 4.740 0.002 0.000 0.267 57 N C -1.076 174.404 175.510 -0.051 0.000 1.222 57 N CA -1.301 51.742 53.050 -0.013 0.000 0.930 57 N CB 2.109 40.610 38.487 0.022 0.000 1.083 57 N HN -0.017 nan 8.380 nan 0.000 0.476 58 P HA -0.134 nan 4.420 nan 0.000 0.216 58 P C 0.664 177.872 177.300 -0.153 0.000 1.150 58 P CA 1.211 64.260 63.100 -0.085 0.000 0.837 58 P CB 0.445 32.104 31.700 -0.068 0.000 0.786 59 N N -0.279 118.263 118.700 -0.263 0.000 2.216 59 N HA -0.065 4.676 4.740 0.002 0.000 0.183 59 N C 1.903 177.029 175.510 -0.640 0.000 1.017 59 N CA 0.858 53.566 53.050 -0.569 0.000 0.861 59 N CB -0.582 37.351 38.487 -0.923 0.000 0.986 59 N HN 0.036 nan 8.380 nan 0.000 0.428 60 V N 2.252 121.968 119.914 -0.330 0.000 2.295 60 V HA -0.219 3.902 4.120 0.002 0.000 0.246 60 V C 2.277 178.367 176.094 -0.008 0.000 1.049 60 V CA 1.569 63.853 62.300 -0.027 0.000 1.024 60 V CB -0.360 31.499 31.823 0.060 0.000 0.648 60 V HN 0.286 nan 8.190 nan 0.000 0.447 61 K N 0.246 120.619 120.400 -0.046 0.000 2.057 61 K HA -0.132 4.189 4.320 0.002 0.000 0.207 61 K C 2.293 178.880 176.600 -0.023 0.000 1.049 61 K CA 1.534 57.804 56.287 -0.030 0.000 0.931 61 K CB -0.424 32.053 32.500 -0.038 0.000 0.714 61 K HN 0.476 nan 8.250 nan 0.000 0.440 62 A N 0.882 123.674 122.820 -0.047 0.000 1.930 62 A HA -0.201 4.120 4.320 0.002 0.000 0.217 62 A C 1.956 179.565 177.584 0.043 0.000 1.175 62 A CA 1.700 53.724 52.037 -0.022 0.000 0.627 62 A CB -0.620 18.347 19.000 -0.055 0.000 0.815 62 A HN 0.378 nan 8.150 nan 0.000 0.443 63 H N -0.581 118.472 119.070 -0.029 0.000 2.372 63 H HA 0.084 4.641 4.556 0.002 0.000 0.301 63 H C 2.143 177.542 175.328 0.119 0.000 1.065 63 H CA 1.600 57.710 56.048 0.103 0.000 1.364 63 H CB -0.522 29.405 29.762 0.275 0.000 1.406 63 H HN 0.313 nan 8.280 nan 0.000 0.521 64 G N 0.683 109.496 108.800 0.022 0.000 2.442 64 G HA2 -0.362 3.599 3.960 0.002 0.000 0.219 64 G HA3 -0.362 3.599 3.960 0.002 0.000 0.219 64 G C 1.707 176.599 174.900 -0.013 0.000 1.141 64 G CA 0.932 46.022 45.100 -0.016 0.000 0.763 64 G HN 0.477 nan 8.290 nan 0.000 0.554 65 K N 0.555 120.953 120.400 -0.004 0.000 2.063 65 K HA -0.099 4.222 4.320 0.002 0.000 0.208 65 K C 2.436 179.056 176.600 0.033 0.000 1.048 65 K CA 1.439 57.735 56.287 0.016 0.000 0.928 65 K CB -0.177 32.327 32.500 0.007 0.000 0.713 65 K HN 0.241 nan 8.250 nan 0.000 0.442 66 K N 0.125 120.521 120.400 -0.008 0.000 2.097 66 K HA -0.084 4.237 4.320 0.002 0.000 0.205 66 K C 2.008 178.616 176.600 0.013 0.000 1.050 66 K CA 1.300 57.588 56.287 0.001 0.000 0.938 66 K CB 0.032 32.529 32.500 -0.005 0.000 0.718 66 K HN -0.004 nan 8.250 nan 0.000 0.442 67 V N 1.312 121.197 119.914 -0.048 0.000 2.295 67 V HA -0.221 3.900 4.120 0.002 0.000 0.246 67 V C 2.087 178.365 176.094 0.306 0.000 1.049 67 V CA 1.486 63.832 62.300 0.077 0.000 1.024 67 V CB -0.297 31.560 31.823 0.058 0.000 0.648 67 V HN 0.197 nan 8.190 nan 0.000 0.447 68 L N -0.241 121.174 121.223 0.319 0.000 2.291 68 L HA -0.072 4.269 4.340 0.002 0.000 0.214 68 L C 2.497 179.681 176.870 0.523 0.000 1.120 68 L CA 1.799 56.938 54.840 0.497 0.000 0.799 68 L CB -0.827 41.438 42.059 0.343 0.000 0.925 68 L HN 0.335 nan 8.230 nan 0.000 0.446 69 T N -1.792 112.953 114.554 0.320 0.000 2.833 69 T HA -0.142 4.209 4.350 0.002 0.000 0.269 69 T C 2.070 176.897 174.700 0.211 0.000 1.054 69 T CA 1.550 63.813 62.100 0.273 0.000 1.135 69 T CB -0.130 68.828 68.868 0.150 0.000 0.869 69 T HN 0.269 nan 8.240 nan 0.000 0.466 70 S N 0.851 116.649 115.700 0.163 0.000 2.402 70 S HA 0.045 4.516 4.470 0.002 0.000 0.229 70 S C 1.591 176.262 174.600 0.118 0.000 1.021 70 S CA 0.667 58.905 58.200 0.063 0.000 0.974 70 S CB -0.422 62.814 63.200 0.059 0.000 0.800 70 S HN 0.410 nan 8.310 nan 0.000 0.484 71 F N 2.024 122.060 119.950 0.142 0.000 2.216 71 F HA 0.015 4.543 4.527 0.002 0.000 0.300 71 F C 2.516 178.112 175.800 -0.340 0.000 1.085 71 F CA 0.863 58.852 58.000 -0.017 0.000 1.326 71 F CB -0.893 38.101 39.000 -0.010 0.000 1.027 71 F HN 0.290 nan 8.300 nan 0.000 0.497 72 G N -0.620 108.136 108.800 -0.072 0.000 2.422 72 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 72 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 72 G C 1.306 176.135 174.900 -0.117 0.000 1.140 72 G CA 0.975 45.966 45.100 -0.182 0.000 0.775 72 G HN 0.213 nan 8.290 nan 0.000 0.545 73 D N 0.937 121.307 120.400 -0.050 0.000 2.178 73 D HA 0.025 4.666 4.640 0.002 0.000 0.202 73 D C 2.712 178.954 176.300 -0.096 0.000 0.974 73 D CA 1.022 54.962 54.000 -0.099 0.000 0.841 73 D CB -0.251 40.432 40.800 -0.195 0.000 0.953 73 D HN 0.322 nan 8.370 nan 0.000 0.478 74 A N 0.422 123.230 122.820 -0.020 0.000 1.929 74 A HA -0.074 4.247 4.320 0.002 0.000 0.216 74 A C 2.423 179.899 177.584 -0.180 0.000 1.176 74 A CA 0.756 52.810 52.037 0.028 0.000 0.628 74 A CB -0.482 18.586 19.000 0.113 0.000 0.816 74 A HN 0.135 nan 8.150 nan 0.000 0.444 75 V N 0.247 119.974 119.914 -0.312 0.000 2.427 75 V HA -0.238 3.883 4.120 0.002 0.000 0.248 75 V C 2.362 178.290 176.094 -0.276 0.000 1.051 75 V CA 2.248 64.299 62.300 -0.415 0.000 1.048 75 V CB -0.608 30.842 31.823 -0.622 0.000 0.666 75 V HN 0.533 nan 8.190 nan 0.000 0.456 76 K N 0.526 120.817 120.400 -0.182 0.000 2.103 76 K HA 0.006 4.327 4.320 0.002 0.000 0.204 76 K C 0.362 176.897 176.600 -0.109 0.000 1.052 76 K CA 0.867 57.088 56.287 -0.110 0.000 0.945 76 K CB -0.042 32.424 32.500 -0.058 0.000 0.722 76 K HN 0.464 nan 8.250 nan 0.000 0.443 77 N N 1.436 120.070 118.700 -0.110 0.000 2.990 77 N HA 0.128 4.869 4.740 0.002 0.000 0.288 77 N C 0.560 176.021 175.510 -0.083 0.000 1.624 77 N CA -0.002 53.002 53.050 -0.078 0.000 0.961 77 N CB 0.912 39.370 38.487 -0.049 0.000 1.259 77 N HN 0.027 nan 8.380 nan 0.000 0.489 78 L N -0.099 121.016 121.223 -0.180 0.000 2.083 78 L HA -0.101 4.240 4.340 0.002 0.000 0.209 78 L C 1.355 178.226 176.870 0.001 0.000 1.083 78 L CA 1.202 55.865 54.840 -0.295 0.000 0.752 78 L CB 0.016 41.628 42.059 -0.746 0.000 0.899 78 L HN 0.177 nan 8.230 nan 0.000 0.433 79 D N -0.662 119.770 120.400 0.054 0.000 2.347 79 D HA -0.086 4.555 4.640 0.002 0.000 0.215 79 D C 0.829 177.215 176.300 0.144 0.000 0.976 79 D CA 0.718 54.826 54.000 0.179 0.000 0.884 79 D CB 0.045 40.909 40.800 0.108 0.000 0.915 79 D HN 0.320 nan 8.370 nan 0.000 0.526 80 N N 0.685 119.446 118.700 0.102 0.000 2.672 80 N HA 0.145 4.886 4.740 0.002 0.000 0.295 80 N C 0.832 176.406 175.510 0.107 0.000 1.924 80 N CA -0.070 53.032 53.050 0.087 0.000 0.851 80 N CB 0.606 39.118 38.487 0.042 0.000 1.281 80 N HN -0.030 nan 8.380 nan 0.000 0.494 81 I N 0.551 121.218 120.570 0.162 0.000 2.406 81 I HA -0.165 4.006 4.170 0.002 0.000 0.249 81 I C 2.146 178.406 176.117 0.238 0.000 1.122 81 I CA 0.874 62.306 61.300 0.221 0.000 1.431 81 I CB 0.125 38.237 38.000 0.186 0.000 1.087 81 I HN 0.149 nan 8.210 nan 0.000 0.424 82 K N 0.840 121.335 120.400 0.158 0.000 2.103 82 K HA -0.130 4.191 4.320 0.002 0.000 0.207 82 K C 2.109 178.776 176.600 0.111 0.000 1.048 82 K CA 1.535 57.897 56.287 0.125 0.000 0.930 82 K CB -0.388 32.170 32.500 0.097 0.000 0.716 82 K HN 0.445 nan 8.250 nan 0.000 0.444 83 G N 0.021 108.873 108.800 0.086 0.000 2.453 83 G HA2 -0.146 3.815 3.960 0.002 0.000 0.215 83 G HA3 -0.146 3.815 3.960 0.002 0.000 0.215 83 G C 1.378 176.287 174.900 0.015 0.000 1.147 83 G CA 0.708 45.834 45.100 0.044 0.000 0.802 83 G HN 0.190 nan 8.290 nan 0.000 0.535 84 T N 0.660 115.223 114.554 0.015 0.000 2.915 84 T HA 0.006 4.358 4.350 0.002 0.000 0.269 84 T C 1.170 175.683 174.700 -0.312 0.000 1.071 84 T CA 0.562 62.572 62.100 -0.150 0.000 1.132 84 T CB -0.209 68.542 68.868 -0.195 0.000 0.878 84 T HN 0.243 nan 8.240 nan 0.000 0.479 85 F N 0.467 120.377 119.950 -0.066 0.000 2.750 85 F HA 0.563 5.090 4.527 0.001 0.000 0.297 85 F C 1.786 177.546 175.800 -0.067 0.000 1.138 85 F CA -0.802 57.146 58.000 -0.087 0.000 1.346 85 F CB -0.150 38.769 39.000 -0.136 0.000 0.965 85 F HN 0.070 nan 8.300 nan 0.000 0.514 86 A N -0.215 122.638 122.820 0.055 0.000 1.873 86 A HA -0.174 4.147 4.320 0.002 0.000 0.215 86 A C 2.182 179.772 177.584 0.010 0.000 1.186 86 A CA 1.428 53.484 52.037 0.031 0.000 0.616 86 A CB -0.332 18.674 19.000 0.011 0.000 0.823 86 A HN 0.413 nan 8.150 nan 0.000 0.442 87 Q N -0.563 119.231 119.800 -0.011 0.000 2.046 87 Q HA -0.031 4.311 4.340 0.002 0.000 0.200 87 Q C 2.057 178.059 176.000 0.002 0.000 0.975 87 Q CA 1.272 57.065 55.803 -0.017 0.000 0.836 87 Q CB -0.274 28.442 28.738 -0.035 0.000 0.896 87 Q HN 0.645 nan 8.270 nan 0.000 0.428 88 L N 0.211 121.457 121.223 0.038 0.000 2.191 88 L HA -0.162 4.179 4.340 0.002 0.000 0.212 88 L C 2.561 179.547 176.870 0.193 0.000 1.103 88 L CA 0.608 55.527 54.840 0.132 0.000 0.769 88 L CB -0.292 41.895 42.059 0.213 0.000 0.908 88 L HN 0.186 nan 8.230 nan 0.000 0.438 89 S N -0.299 115.451 115.700 0.083 0.000 2.368 89 S HA -0.183 4.288 4.470 0.002 0.000 0.224 89 S C 1.838 176.414 174.600 -0.041 0.000 1.029 89 S CA 1.261 59.467 58.200 0.009 0.000 0.988 89 S CB -0.034 63.157 63.200 -0.014 0.000 0.838 89 S HN 0.449 nan 8.310 nan 0.000 0.462 90 E N 0.373 120.548 120.200 -0.042 0.000 2.051 90 E HA -0.164 4.187 4.350 0.002 0.000 0.192 90 E C 2.110 178.652 176.600 -0.096 0.000 0.991 90 E CA 1.315 57.670 56.400 -0.075 0.000 0.799 90 E CB -0.328 29.341 29.700 -0.052 0.000 0.748 90 E HN 0.407 nan 8.360 nan 0.000 0.449 91 L N 0.691 121.859 121.223 -0.092 0.000 2.012 91 L HA -0.205 4.136 4.340 0.002 0.000 0.210 91 L C 2.018 178.753 176.870 -0.225 0.000 1.073 91 L CA 2.042 56.776 54.840 -0.176 0.000 0.748 91 L CB -0.363 41.554 42.059 -0.236 0.000 0.891 91 L HN 0.102 nan 8.230 nan 0.000 0.431 92 H N -2.356 116.681 119.070 -0.056 0.000 2.436 92 H HA -0.044 4.514 4.556 0.003 0.000 0.294 92 H C 2.169 177.470 175.328 -0.046 0.000 1.048 92 H CA 1.566 57.619 56.048 0.007 0.000 1.353 92 H CB -0.241 29.600 29.762 0.132 0.000 1.414 92 H HN 0.403 nan 8.280 nan 0.000 0.536 93 C N 0.108 119.338 119.300 -0.117 0.000 2.602 93 C HA -0.023 4.439 4.460 0.002 0.000 0.282 93 C C 2.077 176.923 174.990 -0.240 0.000 1.313 93 C CA 0.558 59.308 59.018 -0.447 0.000 1.699 93 C CB -0.102 27.070 27.740 -0.946 0.000 2.124 93 C HN 0.590 nan 8.230 nan 0.000 0.509 94 D N 0.731 121.001 120.400 -0.215 0.000 2.162 94 D HA -0.044 4.597 4.640 0.002 0.000 0.203 94 D C 2.033 178.164 176.300 -0.283 0.000 0.967 94 D CA 1.068 54.974 54.000 -0.156 0.000 0.840 94 D CB -0.288 40.457 40.800 -0.092 0.000 0.972 94 D HN 0.529 nan 8.370 nan 0.000 0.482 95 K N -0.520 119.697 120.400 -0.304 0.000 2.365 95 K HA 0.265 4.586 4.320 0.002 0.000 0.195 95 K C 1.832 178.224 176.600 -0.347 0.000 1.079 95 K CA 0.073 56.195 56.287 -0.276 0.000 0.979 95 K CB 0.863 33.276 32.500 -0.145 0.000 0.929 95 K HN 0.035 nan 8.250 nan 0.000 0.523 96 L N -0.317 120.712 121.223 -0.325 0.000 2.537 96 L HA 0.136 4.477 4.340 0.002 0.000 0.224 96 L C -0.131 176.805 176.870 0.111 0.000 1.065 96 L CA 0.062 54.852 54.840 -0.084 0.000 0.860 96 L CB 0.049 42.082 42.059 -0.044 0.000 1.086 96 L HN 0.297 nan 8.230 nan 0.000 0.482 97 H N -1.176 118.026 119.070 0.220 0.000 2.862 97 H HA -0.102 4.454 4.556 0.001 0.000 0.290 97 H C -0.089 175.430 175.328 0.318 0.000 1.211 97 H CA 0.165 56.382 56.048 0.281 0.000 1.140 97 H CB -2.276 27.616 29.762 0.216 0.000 1.341 97 H HN 0.067 nan 8.280 nan 0.000 0.392 98 V N 1.665 121.725 119.914 0.243 0.000 2.470 98 V HA 0.000 4.122 4.120 0.002 0.000 0.276 98 V C 1.265 177.322 176.094 -0.060 0.000 1.040 98 V CA -0.093 62.152 62.300 -0.091 0.000 1.008 98 V CB 1.595 33.236 31.823 -0.304 0.000 0.990 98 V HN 0.294 nan 8.190 nan 0.000 0.477 99 D N 6.720 127.057 120.400 -0.105 0.000 2.425 99 D HA 0.083 4.724 4.640 0.002 0.000 0.247 99 D C -1.556 174.467 176.300 -0.461 0.000 1.147 99 D CA -1.377 52.500 54.000 -0.205 0.000 0.879 99 D CB 2.055 42.785 40.800 -0.116 0.000 1.179 99 D HN 0.248 nan 8.370 nan 0.000 0.456 100 P HA -0.175 nan 4.420 nan 0.000 0.217 100 P C 0.951 178.067 177.300 -0.306 0.000 1.148 100 P CA 1.008 63.852 63.100 -0.427 0.000 0.834 100 P CB 0.287 31.997 31.700 0.016 0.000 0.783 101 E N -0.260 119.826 120.200 -0.191 0.000 2.160 101 E HA -0.185 4.166 4.350 0.002 0.000 0.195 101 E C 1.734 178.276 176.600 -0.096 0.000 0.991 101 E CA 1.268 57.611 56.400 -0.096 0.000 0.810 101 E CB -0.890 28.771 29.700 -0.064 0.000 0.742 101 E HN 0.186 nan 8.360 nan 0.000 0.466 102 N N -0.332 118.266 118.700 -0.170 0.000 2.223 102 N HA -0.137 4.604 4.740 0.002 0.000 0.185 102 N C 1.404 176.903 175.510 -0.018 0.000 1.016 102 N CA 0.978 53.967 53.050 -0.100 0.000 0.863 102 N CB -0.307 38.112 38.487 -0.114 0.000 0.983 102 N HN 0.233 nan 8.380 nan 0.000 0.429 103 F N 1.704 121.646 119.950 -0.014 0.000 2.171 103 F HA -0.016 4.511 4.527 0.001 0.000 0.300 103 F C 2.419 178.208 175.800 -0.019 0.000 1.090 103 F CA 0.615 58.593 58.000 -0.038 0.000 1.293 103 F CB -0.713 38.236 39.000 -0.086 0.000 1.013 103 F HN -0.032 nan 8.300 nan 0.000 0.486 104 R N 0.119 120.697 120.500 0.131 0.000 2.075 104 R HA -0.070 4.271 4.340 0.002 0.000 0.232 104 R C 2.233 178.567 176.300 0.056 0.000 1.126 104 R CA 1.090 57.230 56.100 0.067 0.000 0.963 104 R CB -0.640 29.675 30.300 0.025 0.000 0.858 104 R HN 0.297 nan 8.270 nan 0.000 0.435 105 L N 0.404 121.628 121.223 0.001 0.000 2.083 105 L HA -0.180 4.161 4.340 0.002 0.000 0.209 105 L C 2.333 179.248 176.870 0.076 0.000 1.083 105 L CA 0.620 55.424 54.840 -0.059 0.000 0.752 105 L CB -0.404 41.432 42.059 -0.372 0.000 0.899 105 L HN 0.177 nan 8.230 nan 0.000 0.433 106 L N 0.268 121.560 121.223 0.116 0.000 2.093 106 L HA -0.028 4.313 4.340 0.002 0.000 0.208 106 L C 2.340 179.303 176.870 0.156 0.000 1.085 106 L CA 1.942 56.880 54.840 0.163 0.000 0.755 106 L CB -1.091 41.099 42.059 0.217 0.000 0.904 106 L HN 0.119 nan 8.230 nan 0.000 0.435 107 G N -0.998 107.905 108.800 0.171 0.000 2.459 107 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 107 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 107 G C 1.290 176.259 174.900 0.115 0.000 1.183 107 G CA 0.846 46.040 45.100 0.158 0.000 0.776 107 G HN 0.396 nan 8.290 nan 0.000 0.552 108 D N 0.593 121.063 120.400 0.116 0.000 2.133 108 D HA -0.106 4.535 4.640 0.002 0.000 0.195 108 D C 2.492 178.852 176.300 0.100 0.000 0.997 108 D CA 0.644 54.714 54.000 0.117 0.000 0.840 108 D CB -0.240 40.636 40.800 0.127 0.000 0.947 108 D HN 0.371 nan 8.370 nan 0.000 0.452 109 I N 0.207 120.841 120.570 0.107 0.000 2.226 109 I HA -0.241 3.930 4.170 0.002 0.000 0.245 109 I C 2.343 178.460 176.117 -0.001 0.000 1.100 109 I CA 0.418 61.760 61.300 0.071 0.000 1.374 109 I CB -0.094 37.967 38.000 0.102 0.000 1.057 109 I HN 0.001 nan 8.210 nan 0.000 0.413 110 L N 0.398 121.606 121.223 -0.025 0.000 2.012 110 L HA -0.204 4.138 4.340 0.002 0.000 0.210 110 L C 2.437 179.223 176.870 -0.140 0.000 1.073 110 L CA 1.823 56.589 54.840 -0.122 0.000 0.748 110 L CB -0.522 41.392 42.059 -0.242 0.000 0.891 110 L HN -0.000 nan 8.230 nan 0.000 0.431 111 V N -0.105 119.782 119.914 -0.045 0.000 2.332 111 V HA -0.343 3.778 4.120 0.002 0.000 0.248 111 V C 2.501 178.494 176.094 -0.169 0.000 1.055 111 V CA 2.327 64.615 62.300 -0.020 0.000 1.038 111 V CB -0.557 31.371 31.823 0.174 0.000 0.651 111 V HN 0.466 nan 8.190 nan 0.000 0.450 112 I N -0.600 119.919 120.570 -0.085 0.000 2.286 112 I HA -0.244 3.927 4.170 0.002 0.000 0.248 112 I C 2.198 178.219 176.117 -0.159 0.000 1.115 112 I CA 1.654 62.894 61.300 -0.100 0.000 1.392 112 I CB -0.290 37.691 38.000 -0.032 0.000 1.065 112 I HN 0.247 nan 8.210 nan 0.000 0.418 113 I N 0.270 120.755 120.570 -0.142 0.000 2.202 113 I HA -0.279 3.892 4.170 0.002 0.000 0.242 113 I C 2.374 178.424 176.117 -0.112 0.000 1.091 113 I CA 1.398 62.646 61.300 -0.086 0.000 1.368 113 I CB -0.330 37.625 38.000 -0.074 0.000 1.058 113 I HN 0.128 nan 8.210 nan 0.000 0.410 114 L N 0.470 121.505 121.223 -0.313 0.000 2.042 114 L HA -0.230 4.111 4.340 0.002 0.000 0.210 114 L C 2.834 179.364 176.870 -0.567 0.000 1.076 114 L CA 1.378 55.980 54.840 -0.396 0.000 0.749 114 L CB -0.843 40.821 42.059 -0.658 0.000 0.893 114 L HN 0.268 nan 8.230 nan 0.000 0.432 115 A N 0.109 122.387 122.820 -0.903 0.000 1.877 115 A HA -0.185 4.136 4.320 0.002 0.000 0.216 115 A C 2.544 179.993 177.584 -0.225 0.000 1.186 115 A CA 1.840 53.499 52.037 -0.631 0.000 0.620 115 A CB -0.750 18.024 19.000 -0.377 0.000 0.822 115 A HN 0.403 nan 8.150 nan 0.000 0.443 116 A N -1.180 121.514 122.820 -0.210 0.000 1.933 116 A HA -0.136 4.185 4.320 0.002 0.000 0.218 116 A C 1.956 179.367 177.584 -0.288 0.000 1.175 116 A CA 1.896 53.808 52.037 -0.209 0.000 0.628 116 A CB -0.767 18.097 19.000 -0.227 0.000 0.814 116 A HN 0.686 nan 8.150 nan 0.000 0.444 117 H N -2.747 116.136 119.070 -0.311 0.000 2.436 117 H HA 0.121 4.679 4.556 0.002 0.000 0.294 117 H C 1.068 176.050 175.328 -0.577 0.000 1.048 117 H CA 1.737 57.492 56.048 -0.488 0.000 1.353 117 H CB 0.001 29.351 29.762 -0.686 0.000 1.414 117 H HN 0.549 nan 8.280 nan 0.000 0.536 118 F N -0.909 119.027 119.950 -0.023 0.000 2.720 118 F HA 0.248 4.776 4.527 0.002 0.000 0.301 118 F C 1.942 177.770 175.800 0.046 0.000 1.103 118 F CA 0.495 58.509 58.000 0.023 0.000 1.291 118 F CB 0.165 39.206 39.000 0.068 0.000 1.086 118 F HN 0.272 nan 8.300 nan 0.000 0.592 119 G N 1.328 110.215 108.800 0.146 0.000 2.629 119 G HA2 -0.441 3.520 3.960 0.002 0.000 0.313 119 G HA3 -0.441 3.520 3.960 0.002 0.000 0.313 119 G C 1.320 176.326 174.900 0.176 0.000 1.217 119 G CA 0.851 46.019 45.100 0.112 0.000 0.994 119 G HN 0.312 nan 8.290 nan 0.000 0.549 120 K N 0.868 121.348 120.400 0.133 0.000 2.288 120 K HA 0.045 4.366 4.320 0.002 0.000 0.201 120 K C 1.867 178.548 176.600 0.134 0.000 1.048 120 K CA 1.119 57.477 56.287 0.118 0.000 0.956 120 K CB -0.085 32.462 32.500 0.078 0.000 0.746 120 K HN 0.409 nan 8.250 nan 0.000 0.461 121 D N 0.236 120.739 120.400 0.172 0.000 2.269 121 D HA -0.116 4.525 4.640 0.002 0.000 0.208 121 D C 0.046 176.448 176.300 0.171 0.000 0.963 121 D CA 0.679 54.773 54.000 0.155 0.000 0.864 121 D CB -0.013 40.895 40.800 0.179 0.000 0.936 121 D HN 0.057 nan 8.370 nan 0.000 0.505 122 F N 2.618 122.617 119.950 0.081 0.000 2.626 122 F HA 0.090 4.618 4.527 0.002 0.000 0.353 122 F C 0.844 176.681 175.800 0.062 0.000 1.230 122 F CA -0.638 57.399 58.000 0.062 0.000 1.298 122 F CB -0.545 38.509 39.000 0.089 0.000 1.670 122 F HN -0.273 nan 8.300 nan 0.000 0.633 123 T N 1.643 116.140 114.554 -0.096 0.000 2.748 123 T HA 0.167 4.518 4.350 0.002 0.000 0.304 123 T C -1.560 173.044 174.700 -0.161 0.000 1.041 123 T CA -1.372 60.683 62.100 -0.075 0.000 1.033 123 T CB 0.952 69.792 68.868 -0.047 0.000 0.995 123 T HN 0.172 nan 8.240 nan 0.000 0.536 124 P HA -0.075 nan 4.420 nan 0.000 0.216 124 P C 1.303 178.550 177.300 -0.088 0.000 1.150 124 P CA 1.067 64.130 63.100 -0.062 0.000 0.843 124 P CB 0.024 31.715 31.700 -0.015 0.000 0.787 125 E N -1.292 118.862 120.200 -0.077 0.000 2.077 125 E HA -0.160 4.191 4.350 0.002 0.000 0.193 125 E C 2.130 178.676 176.600 -0.090 0.000 0.989 125 E CA 0.944 57.308 56.400 -0.061 0.000 0.800 125 E CB -1.390 28.287 29.700 -0.037 0.000 0.746 125 E HN 0.216 nan 8.360 nan 0.000 0.452 126 C N 0.573 119.771 119.300 -0.169 0.000 2.446 126 C HA -0.124 4.337 4.460 0.002 0.000 0.277 126 C C 2.676 177.477 174.990 -0.315 0.000 1.275 126 C CA 1.265 60.153 59.018 -0.215 0.000 1.727 126 C CB -0.803 26.739 27.740 -0.329 0.000 2.010 126 C HN 0.497 nan 8.230 nan 0.000 0.486 127 Q N 0.368 119.816 119.800 -0.587 0.000 2.061 127 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 127 Q C 2.362 178.369 176.000 0.012 0.000 0.984 127 Q CA 2.075 57.672 55.803 -0.344 0.000 0.846 127 Q CB -0.354 28.285 28.738 -0.166 0.000 0.902 127 Q HN 0.731 nan 8.270 nan 0.000 0.421 128 A N 0.845 123.655 122.820 -0.017 0.000 1.917 128 A HA -0.213 4.109 4.320 0.002 0.000 0.219 128 A C 2.276 179.892 177.584 0.053 0.000 1.182 128 A CA 2.019 54.071 52.037 0.025 0.000 0.633 128 A CB -1.048 17.951 19.000 -0.001 0.000 0.819 128 A HN 0.595 nan 8.150 nan 0.000 0.448 129 A N -1.770 121.079 122.820 0.047 0.000 1.873 129 A HA -0.121 4.200 4.320 0.002 0.000 0.215 129 A C 1.973 179.581 177.584 0.041 0.000 1.186 129 A CA 1.363 53.428 52.037 0.046 0.000 0.616 129 A CB -0.848 18.135 19.000 -0.028 0.000 0.823 129 A HN 0.732 nan 8.150 nan 0.000 0.442 130 W N 0.194 121.544 121.300 0.083 0.000 2.436 130 W HA -0.055 4.605 4.660 0.002 0.000 0.284 130 W C 2.629 179.235 176.519 0.145 0.000 1.225 130 W CA 1.259 58.687 57.345 0.138 0.000 1.271 130 W CB -0.059 29.537 29.460 0.226 0.000 1.114 130 W HN 0.428 nan 8.180 nan 0.000 0.559 131 Q N 0.304 120.294 119.800 0.318 0.000 2.119 131 Q HA -0.194 4.147 4.340 0.002 0.000 0.201 131 Q C 2.083 178.172 176.000 0.149 0.000 0.972 131 Q CA 1.214 57.148 55.803 0.218 0.000 0.847 131 Q CB -0.370 28.468 28.738 0.166 0.000 0.903 131 Q HN 0.330 nan 8.270 nan 0.000 0.433 132 K N 0.814 121.285 120.400 0.118 0.000 2.057 132 K HA -0.174 4.147 4.320 0.002 0.000 0.206 132 K C 2.072 178.751 176.600 0.132 0.000 1.050 132 K CA 0.716 57.033 56.287 0.051 0.000 0.935 132 K CB -0.033 32.440 32.500 -0.045 0.000 0.715 132 K HN 0.068 nan 8.250 nan 0.000 0.439 133 L N 1.256 122.625 121.223 0.243 0.000 2.017 133 L HA -0.153 4.188 4.340 0.002 0.000 0.208 133 L C 2.228 179.212 176.870 0.190 0.000 1.073 133 L CA 1.737 56.720 54.840 0.237 0.000 0.745 133 L CB -0.618 41.432 42.059 -0.015 0.000 0.894 133 L HN 0.206 nan 8.230 nan 0.000 0.432 134 V N -2.399 117.655 119.914 0.234 0.000 2.407 134 V HA -0.230 3.891 4.120 0.002 0.000 0.248 134 V C 2.564 178.711 176.094 0.089 0.000 1.055 134 V CA 1.813 64.263 62.300 0.251 0.000 1.049 134 V CB -1.044 30.930 31.823 0.253 0.000 0.662 134 V HN 0.465 nan 8.190 nan 0.000 0.455 135 R N 0.212 120.741 120.500 0.048 0.000 2.073 135 R HA 0.027 4.368 4.340 0.002 0.000 0.229 135 R C 2.404 178.651 176.300 -0.089 0.000 1.120 135 R CA 1.431 57.490 56.100 -0.069 0.000 0.967 135 R CB -0.577 29.729 30.300 0.010 0.000 0.862 135 R HN 0.531 nan 8.270 nan 0.000 0.436 136 V N 0.763 120.694 119.914 0.028 0.000 2.343 136 V HA -0.205 3.916 4.120 0.002 0.000 0.247 136 V C 2.404 178.461 176.094 -0.061 0.000 1.051 136 V CA 1.527 63.860 62.300 0.054 0.000 1.036 136 V CB -0.340 31.545 31.823 0.102 0.000 0.654 136 V HN 0.097 nan 8.190 nan 0.000 0.451 137 V N 0.313 120.126 119.914 -0.167 0.000 2.343 137 V HA -0.251 3.870 4.120 0.002 0.000 0.247 137 V C 2.716 178.517 176.094 -0.487 0.000 1.051 137 V CA 1.991 64.001 62.300 -0.484 0.000 1.036 137 V CB -1.107 30.371 31.823 -0.576 0.000 0.654 137 V HN 0.560 nan 8.190 nan 0.000 0.451 138 A N -0.897 121.734 122.820 -0.315 0.000 1.902 138 A HA -0.252 4.069 4.320 0.002 0.000 0.217 138 A C 2.077 179.556 177.584 -0.174 0.000 1.181 138 A CA 1.872 53.753 52.037 -0.260 0.000 0.623 138 A CB -0.728 18.165 19.000 -0.178 0.000 0.818 138 A HN 0.673 nan 8.150 nan 0.000 0.443 139 H N -0.583 118.481 119.070 -0.010 0.000 2.462 139 H HA 0.121 4.678 4.556 0.002 0.000 0.292 139 H C 2.426 177.761 175.328 0.012 0.000 1.049 139 H CA 1.064 57.138 56.048 0.044 0.000 1.334 139 H CB -0.436 29.342 29.762 0.027 0.000 1.404 139 H HN 0.540 nan 8.280 nan 0.000 0.544 140 A N 0.818 123.638 122.820 0.000 0.000 1.929 140 A HA -0.038 4.283 4.320 0.002 0.000 0.216 140 A C 2.523 180.056 177.584 -0.085 0.000 1.176 140 A CA 0.694 52.707 52.037 -0.041 0.000 0.628 140 A CB -0.618 18.303 19.000 -0.131 0.000 0.816 140 A HN 0.266 nan 8.150 nan 0.000 0.444 141 L N -1.099 119.965 121.223 -0.265 0.000 2.240 141 L HA -0.017 4.324 4.340 0.002 0.000 0.211 141 L C 2.634 179.430 176.870 -0.123 0.000 1.106 141 L CA 0.804 55.419 54.840 -0.375 0.000 0.793 141 L CB -0.144 41.299 42.059 -1.027 0.000 0.927 141 L HN 0.392 nan 8.230 nan 0.000 0.446 142 A N -0.837 122.055 122.820 0.121 0.000 2.251 142 A HA -0.021 4.300 4.320 0.002 0.000 0.209 142 A C 2.219 179.945 177.584 0.237 0.000 1.187 142 A CA 0.115 52.374 52.037 0.369 0.000 0.823 142 A CB -0.342 19.011 19.000 0.589 0.000 0.846 142 A HN 0.223 nan 8.150 nan 0.000 0.486 143 R N 0.332 120.929 120.500 0.162 0.000 2.117 143 R HA -0.094 4.247 4.340 0.002 0.000 0.243 143 R C 1.190 177.542 176.300 0.087 0.000 1.143 143 R CA 1.470 57.674 56.100 0.173 0.000 0.968 143 R CB -0.107 30.258 30.300 0.108 0.000 0.863 143 R HN 0.342 nan 8.270 nan 0.000 0.444 144 K N -0.451 119.925 120.400 -0.039 0.000 2.476 144 K HA -0.046 4.275 4.320 0.002 0.000 0.196 144 K C 0.281 176.775 176.600 -0.176 0.000 1.025 144 K CA 0.164 56.393 56.287 -0.096 0.000 1.138 144 K CB 0.385 32.815 32.500 -0.118 0.000 0.860 144 K HN 0.216 nan 8.250 nan 0.000 0.515 145 Y N -0.621 119.556 120.300 -0.205 0.000 2.482 145 Y HA 0.096 4.647 4.550 0.001 0.000 0.270 145 Y C 0.434 176.036 175.900 -0.498 0.000 1.152 145 Y CA 0.096 57.957 58.100 -0.397 0.000 1.292 145 Y CB 0.286 38.396 38.460 -0.584 0.000 1.070 145 Y HN 0.100 nan 8.280 nan 0.000 0.528 146 H N 0.000 119.183 119.070 0.189 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.121 56.048 0.121 0.000 1.023 146 H CB 0.000 29.827 29.762 0.108 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496