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 3kxy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP CA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 D N 0.830 121.229 120.400 -0.002 0.000 2.183 2 D HA -0.004 4.636 4.640 0.001 0.000 0.203 2 D C 1.777 178.075 176.300 -0.005 0.000 0.969 2 D CA 1.075 55.073 54.000 -0.003 0.000 0.842 2 D CB 0.293 41.093 40.800 -0.001 0.000 0.957 2 D HN 0.243 nan 8.370 nan 0.000 0.484 3 L N -0.087 121.134 121.223 -0.003 0.000 2.179 3 L HA -0.006 4.335 4.340 0.001 0.000 0.208 3 L C 2.119 178.984 176.870 -0.009 0.000 1.096 3 L CA 1.491 56.329 54.840 -0.005 0.000 0.779 3 L CB -0.756 41.303 42.059 0.000 0.000 0.922 3 L HN -0.066 nan 8.230 nan 0.000 0.443 4 T N -1.118 113.432 114.554 -0.007 0.000 2.777 4 T HA -0.119 4.231 4.350 0.001 0.000 0.266 4 T C 1.934 176.625 174.700 -0.015 0.000 1.040 4 T CA 1.636 63.730 62.100 -0.009 0.000 1.141 4 T CB -0.179 68.687 68.868 -0.004 0.000 0.868 4 T HN 0.374 nan 8.240 nan 0.000 0.444 5 S N 0.873 116.566 115.700 -0.012 0.000 2.387 5 S HA -0.011 4.459 4.470 0.001 0.000 0.226 5 S C 2.020 176.607 174.600 -0.021 0.000 1.026 5 S CA 0.649 58.840 58.200 -0.014 0.000 0.972 5 S CB -0.142 63.052 63.200 -0.009 0.000 0.814 5 S HN 0.266 nan 8.310 nan 0.000 0.477 6 K N 1.622 122.009 120.400 -0.021 0.000 2.057 6 K HA -0.030 4.290 4.320 0.001 0.000 0.207 6 K C 1.973 178.543 176.600 -0.049 0.000 1.049 6 K CA 1.138 57.409 56.287 -0.027 0.000 0.931 6 K CB -0.584 31.905 32.500 -0.019 0.000 0.714 6 K HN 0.257 nan 8.250 nan 0.000 0.440 7 V N 2.091 121.971 119.914 -0.056 0.000 2.358 7 V HA -0.209 3.911 4.120 0.001 0.000 0.246 7 V C 2.039 178.068 176.094 -0.109 0.000 1.047 7 V CA 1.684 63.925 62.300 -0.098 0.000 1.035 7 V CB -0.578 31.201 31.823 -0.073 0.000 0.658 7 V HN 0.320 nan 8.190 nan 0.000 0.452 8 N N 0.083 118.746 118.700 -0.062 0.000 2.223 8 N HA -0.151 4.589 4.740 0.001 0.000 0.185 8 N C 1.955 177.439 175.510 -0.043 0.000 1.016 8 N CA 0.971 53.993 53.050 -0.046 0.000 0.863 8 N CB -0.422 38.050 38.487 -0.024 0.000 0.983 8 N HN 0.337 nan 8.380 nan 0.000 0.429 9 R N 0.814 121.288 120.500 -0.044 0.000 2.115 9 R HA 0.043 4.383 4.340 0.001 0.000 0.226 9 R C 1.894 178.169 176.300 -0.041 0.000 1.100 9 R CA 0.491 56.572 56.100 -0.032 0.000 0.980 9 R CB -0.169 30.117 30.300 -0.024 0.000 0.875 9 R HN 0.243 nan 8.270 nan 0.000 0.445 10 L N 0.377 121.547 121.223 -0.088 0.000 2.049 10 L HA -0.107 4.234 4.340 0.001 0.000 0.203 10 L C 2.539 179.329 176.870 -0.133 0.000 1.074 10 L CA 0.806 55.567 54.840 -0.133 0.000 0.749 10 L CB -0.508 41.398 42.059 -0.255 0.000 0.907 10 L HN 0.141 nan 8.230 nan 0.000 0.439 11 L N 0.024 121.132 121.223 -0.192 0.000 2.013 11 L HA -0.270 4.071 4.340 0.001 0.000 0.212 11 L C 2.894 179.812 176.870 0.079 0.000 1.073 11 L CA 1.463 56.261 54.840 -0.070 0.000 0.753 11 L CB -0.837 41.184 42.059 -0.064 0.000 0.890 11 L HN 0.286 nan 8.230 nan 0.000 0.432 12 A N -0.344 122.491 122.820 0.025 0.000 1.902 12 A HA -0.265 4.056 4.320 0.001 0.000 0.217 12 A C 2.271 179.877 177.584 0.037 0.000 1.181 12 A CA 1.900 53.954 52.037 0.028 0.000 0.623 12 A CB -0.535 18.469 19.000 0.007 0.000 0.818 12 A HN 0.489 nan 8.150 nan 0.000 0.443 13 E N -1.475 118.752 120.200 0.045 0.000 2.150 13 E HA -0.182 4.168 4.350 0.001 0.000 0.193 13 E C 1.683 178.349 176.600 0.110 0.000 0.985 13 E CA 1.213 57.648 56.400 0.058 0.000 0.814 13 E CB -0.220 29.511 29.700 0.051 0.000 0.752 13 E HN 0.631 nan 8.360 nan 0.000 0.466 14 F N 0.833 120.791 119.950 0.013 0.000 2.206 14 F HA 0.038 4.565 4.527 0.001 0.000 0.298 14 F C 1.924 177.773 175.800 0.082 0.000 1.090 14 F CA 1.264 59.314 58.000 0.084 0.000 1.323 14 F CB -0.436 38.655 39.000 0.153 0.000 1.028 14 F HN 0.052 nan 8.300 nan 0.000 0.492 15 A N 0.536 123.298 122.820 -0.097 0.000 1.902 15 A HA -0.035 4.285 4.320 0.001 0.000 0.217 15 A C 2.503 179.975 177.584 -0.186 0.000 1.181 15 A CA 1.640 53.560 52.037 -0.195 0.000 0.623 15 A CB -1.806 17.170 19.000 -0.040 0.000 0.818 15 A HN 0.501 nan 8.150 nan 0.000 0.443 16 G N -0.500 108.239 108.800 -0.101 0.000 2.418 16 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 16 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 16 G C 1.770 176.616 174.900 -0.091 0.000 1.158 16 G CA 0.907 45.963 45.100 -0.073 0.000 0.771 16 G HN 0.591 nan 8.290 nan 0.000 0.545 17 R N -0.549 119.886 120.500 -0.108 0.000 2.090 17 R HA 0.168 4.508 4.340 0.001 0.000 0.228 17 R C 2.214 178.429 176.300 -0.143 0.000 1.110 17 R CA 0.559 56.607 56.100 -0.086 0.000 0.973 17 R CB -0.187 30.102 30.300 -0.018 0.000 0.869 17 R HN 0.237 nan 8.270 nan 0.000 0.440 18 I N -0.518 119.868 120.570 -0.307 0.000 3.030 18 I HA 0.061 4.231 4.170 0.001 0.000 0.270 18 I C 1.007 177.018 176.117 -0.177 0.000 1.211 18 I CA 1.142 62.267 61.300 -0.292 0.000 1.479 18 I CB -0.036 37.611 38.000 -0.588 0.000 1.105 18 I HN 0.499 nan 8.210 nan 0.000 0.447 19 G N 1.116 109.818 108.800 -0.164 0.000 2.135 19 G HA2 -0.192 3.768 3.960 0.001 0.000 0.183 19 G HA3 -0.192 3.768 3.960 0.001 0.000 0.183 19 G C 0.224 175.064 174.900 -0.099 0.000 1.004 19 G CA -0.330 44.708 45.100 -0.102 0.000 0.677 19 G HN 0.254 nan 8.290 nan 0.000 0.512 20 L N 0.316 121.461 121.223 -0.130 0.000 2.349 20 L HA 0.303 4.643 4.340 0.001 0.000 0.275 20 L C -0.279 176.554 176.870 -0.063 0.000 1.115 20 L CA -1.860 52.923 54.840 -0.095 0.000 0.820 20 L CB 1.274 43.273 42.059 -0.101 0.000 1.135 20 L HN -0.058 nan 8.230 nan 0.000 0.445 21 P HA -0.086 nan 4.420 nan 0.000 0.215 21 P C -0.241 177.046 177.300 -0.022 0.000 1.157 21 P CA 0.788 63.870 63.100 -0.030 0.000 0.863 21 P CB 0.265 31.950 31.700 -0.025 0.000 0.787 22 S N -1.852 113.838 115.700 -0.017 0.000 2.550 22 S HA 0.678 5.148 4.470 0.001 0.000 0.270 22 S C -1.632 172.973 174.600 0.009 0.000 1.145 22 S CA -0.820 57.378 58.200 -0.004 0.000 0.852 22 S CB 1.691 64.890 63.200 -0.003 0.000 1.119 22 S HN -0.042 nan 8.310 nan 0.000 0.465 23 L N 1.681 122.918 121.223 0.024 0.000 2.676 23 L HA 0.793 5.133 4.340 0.001 0.000 0.262 23 L C -0.887 176.007 176.870 0.039 0.000 0.932 23 L CA 0.597 55.467 54.840 0.049 0.000 0.932 23 L CB 1.547 43.668 42.059 0.103 0.000 1.355 23 L HN 1.409 nan 8.230 nan 0.000 0.421 24 S N 3.499 119.219 115.700 0.032 0.000 2.636 24 S HA 0.716 5.187 4.470 0.001 0.000 0.268 24 S C -1.243 173.368 174.600 0.018 0.000 1.159 24 S CA -1.115 57.095 58.200 0.017 0.000 0.815 24 S CB 0.892 64.097 63.200 0.008 0.000 1.130 24 S HN 0.621 nan 8.310 nan 0.000 0.471 25 L N 2.255 123.483 121.223 0.009 0.000 2.349 25 L HA 0.437 4.777 4.340 0.001 0.000 0.275 25 L C 0.377 177.254 176.870 0.012 0.000 1.115 25 L CA -0.710 54.138 54.840 0.013 0.000 0.820 25 L CB 0.288 42.351 42.059 0.007 0.000 1.135 25 L HN 0.858 nan 8.230 nan 0.000 0.445 26 D N 0.874 121.283 120.400 0.015 0.000 2.425 26 D HA -0.015 4.625 4.640 0.001 0.000 0.274 26 D C 0.921 177.227 176.300 0.010 0.000 1.242 26 D CA -0.440 53.568 54.000 0.012 0.000 1.060 26 D CB 0.279 41.088 40.800 0.014 0.000 1.112 26 D HN 0.670 nan 8.370 nan 0.000 0.561 27 E N -0.897 119.309 120.200 0.009 0.000 2.204 27 E HA -0.207 4.144 4.350 0.001 0.000 0.195 27 E C 1.036 177.641 176.600 0.008 0.000 0.990 27 E CA 0.909 57.313 56.400 0.007 0.000 0.821 27 E CB -0.241 29.463 29.700 0.006 0.000 0.750 27 E HN 0.366 nan 8.360 nan 0.000 0.477 28 E N 0.179 120.385 120.200 0.011 0.000 2.478 28 E HA 0.047 4.397 4.350 0.001 0.000 0.194 28 E C 1.088 177.696 176.600 0.014 0.000 1.045 28 E CA 0.682 57.089 56.400 0.012 0.000 0.868 28 E CB 0.884 30.592 29.700 0.013 0.000 0.885 28 E HN 0.525 nan 8.360 nan 0.000 0.505 29 G N 1.454 110.263 108.800 0.014 0.000 2.132 29 G HA2 -0.273 3.687 3.960 0.001 0.000 0.234 29 G HA3 -0.273 3.687 3.960 0.001 0.000 0.234 29 G C 0.289 175.203 174.900 0.024 0.000 0.989 29 G CA 0.467 45.577 45.100 0.016 0.000 0.676 29 G HN 0.144 nan 8.290 nan 0.000 0.522 30 M N -0.008 119.608 119.600 0.026 0.000 2.654 30 M HA 0.751 5.232 4.480 0.001 0.000 0.310 30 M C 0.123 176.446 176.300 0.039 0.000 1.211 30 M CA -0.215 55.106 55.300 0.035 0.000 0.947 30 M CB 2.342 34.962 32.600 0.033 0.000 1.647 30 M HN 0.744 nan 8.290 nan 0.000 0.481 31 A N 1.012 123.864 122.820 0.053 0.000 2.517 31 A HA 0.684 5.004 4.320 0.001 0.000 0.297 31 A C -1.301 176.326 177.584 0.072 0.000 1.050 31 A CA -0.588 51.485 52.037 0.061 0.000 0.694 31 A CB 1.901 20.945 19.000 0.073 0.000 1.277 31 A HN 0.649 nan 8.150 nan 0.000 0.400 32 S N 1.557 117.292 115.700 0.060 0.000 2.500 32 S HA 0.840 5.311 4.470 0.001 0.000 0.301 32 S C -0.979 173.649 174.600 0.047 0.000 1.092 32 S CA -0.442 57.791 58.200 0.056 0.000 1.030 32 S CB 0.421 63.644 63.200 0.037 0.000 1.031 32 S HN 0.631 nan 8.310 nan 0.000 0.483 33 L N 3.674 124.930 121.223 0.056 0.000 2.388 33 L HA 0.691 5.032 4.340 0.001 0.000 0.264 33 L C -1.341 175.507 176.870 -0.037 0.000 0.998 33 L CA -1.051 53.775 54.840 -0.024 0.000 0.817 33 L CB 2.033 44.090 42.059 -0.003 0.000 1.338 33 L HN 0.512 nan 8.230 nan 0.000 0.414 34 L N 2.102 123.228 121.223 -0.161 0.000 2.349 34 L HA 0.586 4.926 4.340 0.001 0.000 0.278 34 L C -1.419 175.333 176.870 -0.196 0.000 0.996 34 L CA 0.074 54.869 54.840 -0.075 0.000 0.825 34 L CB 1.266 43.307 42.059 -0.031 0.000 1.243 34 L HN 0.215 nan 8.230 nan 0.000 0.412 35 F N 4.145 124.118 119.950 0.039 0.000 2.415 35 F HA 0.379 4.907 4.527 0.001 0.000 0.348 35 F C 0.823 176.640 175.800 0.029 0.000 1.119 35 F CA -0.317 57.707 58.000 0.040 0.000 1.069 35 F CB 1.098 40.124 39.000 0.044 0.000 1.124 35 F HN 0.627 nan 8.300 nan 0.000 0.472 36 D N 1.773 122.276 120.400 0.171 0.000 2.983 36 D HA -0.234 4.406 4.640 0.001 0.000 0.225 36 D C 0.316 176.660 176.300 0.072 0.000 1.174 36 D CA 1.241 55.307 54.000 0.110 0.000 0.831 36 D CB -0.678 40.193 40.800 0.119 0.000 1.104 36 D HN 0.759 nan 8.370 nan 0.000 0.421 37 E N -2.001 118.233 120.200 0.057 0.000 3.170 37 E HA -0.279 4.071 4.350 0.001 0.000 0.284 37 E C 1.151 177.780 176.600 0.048 0.000 0.967 37 E CA 1.262 57.684 56.400 0.038 0.000 0.919 37 E CB -0.971 28.744 29.700 0.025 0.000 1.469 37 E HN 0.567 nan 8.360 nan 0.000 0.444 38 Q N -1.107 118.737 119.800 0.073 0.000 2.599 38 Q HA 0.166 4.506 4.340 0.001 0.000 0.229 38 Q C 0.652 176.701 176.000 0.082 0.000 0.800 38 Q CA 0.630 56.474 55.803 0.068 0.000 0.937 38 Q CB 0.875 29.651 28.738 0.063 0.000 1.285 38 Q HN 0.118 nan 8.270 nan 0.000 0.600 39 V N 1.923 121.911 119.914 0.123 0.000 2.348 39 V HA 0.548 4.669 4.120 0.001 0.000 0.270 39 V C 0.221 176.419 176.094 0.174 0.000 1.037 39 V CA -0.506 61.872 62.300 0.130 0.000 0.872 39 V CB 0.818 32.712 31.823 0.118 0.000 1.002 39 V HN 0.245 nan 8.190 nan 0.000 0.464 40 G N 4.179 113.046 108.800 0.111 0.000 2.329 40 G HA2 0.551 4.512 3.960 0.001 0.000 0.309 40 G HA3 0.551 4.512 3.960 0.001 0.000 0.309 40 G C -0.732 174.227 174.900 0.098 0.000 1.110 40 G CA -0.255 44.907 45.100 0.103 0.000 0.923 40 G HN 0.523 nan 8.290 nan 0.000 0.430 41 V N 2.104 122.107 119.914 0.148 0.000 2.581 41 V HA 0.715 4.835 4.120 0.001 0.000 0.303 41 V C 0.298 176.451 176.094 0.100 0.000 1.041 41 V CA -0.664 61.707 62.300 0.119 0.000 0.907 41 V CB 2.040 33.973 31.823 0.183 0.000 0.994 41 V HN 0.967 nan 8.190 nan 0.000 0.442 42 T N 2.809 117.404 114.554 0.069 0.000 2.809 42 T HA 0.707 5.057 4.350 0.001 0.000 0.284 42 T C -0.808 173.939 174.700 0.078 0.000 0.992 42 T CA -0.590 61.552 62.100 0.070 0.000 0.957 42 T CB 0.792 69.692 68.868 0.053 0.000 0.942 42 T HN 0.351 nan 8.240 nan 0.000 0.439 43 L N 3.813 125.093 121.223 0.095 0.000 2.326 43 L HA 0.666 5.006 4.340 0.001 0.000 0.278 43 L C -0.527 176.391 176.870 0.080 0.000 1.092 43 L CA -1.149 53.755 54.840 0.105 0.000 0.810 43 L CB 1.242 43.389 42.059 0.147 0.000 1.153 43 L HN 0.541 nan 8.230 nan 0.000 0.439 44 L N 4.823 126.091 121.223 0.075 0.000 2.441 44 L HA 0.493 4.833 4.340 0.001 0.000 0.270 44 L C -1.127 175.773 176.870 0.051 0.000 0.973 44 L CA -0.444 54.430 54.840 0.057 0.000 0.842 44 L CB 1.692 43.783 42.059 0.055 0.000 1.239 44 L HN 0.436 nan 8.230 nan 0.000 0.406 45 L N 5.826 127.073 121.223 0.039 0.000 2.292 45 L HA 0.532 4.873 4.340 0.001 0.000 0.284 45 L C -1.132 175.752 176.870 0.024 0.000 1.065 45 L CA 0.092 54.951 54.840 0.031 0.000 0.806 45 L CB 0.953 43.024 42.059 0.020 0.000 1.175 45 L HN 0.642 nan 8.230 nan 0.000 0.431 46 L N 6.766 128.003 121.223 0.023 0.000 2.335 46 L HA 0.415 4.755 4.340 0.001 0.000 0.268 46 L C 1.264 178.142 176.870 0.014 0.000 1.037 46 L CA -0.319 54.531 54.840 0.018 0.000 0.895 46 L CB 1.165 43.234 42.059 0.018 0.000 1.266 46 L HN 0.916 nan 8.230 nan 0.000 0.439 47 A N 2.456 125.283 122.820 0.011 0.000 1.933 47 A HA -0.167 4.154 4.320 0.001 0.000 0.218 47 A C 2.157 179.745 177.584 0.007 0.000 1.175 47 A CA 1.574 53.616 52.037 0.008 0.000 0.628 47 A CB -0.128 18.876 19.000 0.006 0.000 0.814 47 A HN 0.798 nan 8.150 nan 0.000 0.444 48 E N 0.517 120.721 120.200 0.007 0.000 2.047 48 E HA -0.204 4.147 4.350 0.001 0.000 0.191 48 E C 1.620 178.224 176.600 0.006 0.000 0.987 48 E CA 1.208 57.611 56.400 0.006 0.000 0.799 48 E CB -0.522 29.180 29.700 0.005 0.000 0.752 48 E HN 0.652 nan 8.360 nan 0.000 0.449 49 R N 0.904 121.409 120.500 0.008 0.000 2.310 49 R HA 0.078 4.418 4.340 0.001 0.000 0.202 49 R C -0.231 176.076 176.300 0.011 0.000 0.933 49 R CA 0.278 56.383 56.100 0.009 0.000 1.054 49 R CB -0.065 30.240 30.300 0.009 0.000 0.985 49 R HN 0.259 nan 8.270 nan 0.000 0.489 50 E N 1.154 121.361 120.200 0.012 0.000 2.246 50 E HA -0.245 4.106 4.350 0.001 0.000 0.211 50 E C -0.748 175.863 176.600 0.018 0.000 1.278 50 E CA 0.645 57.053 56.400 0.013 0.000 0.694 50 E CB -1.262 28.445 29.700 0.011 0.000 1.166 50 E HN 0.528 nan 8.360 nan 0.000 0.370 51 R N -0.817 119.696 120.500 0.022 0.000 2.690 51 R HA 0.687 5.028 4.340 0.001 0.000 0.269 51 R C -1.789 174.534 176.300 0.038 0.000 1.037 51 R CA -1.235 54.883 56.100 0.031 0.000 0.877 51 R CB 1.018 31.336 30.300 0.031 0.000 1.255 51 R HN 0.018 nan 8.270 nan 0.000 0.467 52 L N 2.114 123.367 121.223 0.051 0.000 2.325 52 L HA 0.506 4.847 4.340 0.001 0.000 0.281 52 L C -1.307 175.607 176.870 0.073 0.000 1.004 52 L CA -0.727 54.152 54.840 0.065 0.000 0.823 52 L CB 1.702 43.813 42.059 0.086 0.000 1.236 52 L HN 0.624 nan 8.230 nan 0.000 0.415 53 L N 5.626 126.892 121.223 0.072 0.000 2.325 53 L HA 0.526 4.866 4.340 0.001 0.000 0.279 53 L C -1.000 175.922 176.870 0.086 0.000 1.054 53 L CA -0.763 54.125 54.840 0.080 0.000 0.804 53 L CB 1.428 43.533 42.059 0.077 0.000 1.200 53 L HN 0.464 nan 8.230 nan 0.000 0.436 54 L N 2.835 124.106 121.223 0.081 0.000 2.362 54 L HA 0.475 4.815 4.340 0.001 0.000 0.275 54 L C -0.368 176.528 176.870 0.044 0.000 0.998 54 L CA -0.166 54.705 54.840 0.051 0.000 0.820 54 L CB 1.940 43.996 42.059 -0.004 0.000 1.270 54 L HN 0.510 nan 8.230 nan 0.000 0.415 55 E N 1.678 121.889 120.200 0.019 0.000 2.212 55 E HA 0.836 5.186 4.350 0.001 0.000 0.268 55 E C -1.034 175.502 176.600 -0.107 0.000 0.902 55 E CA -1.030 55.330 56.400 -0.066 0.000 0.779 55 E CB 2.469 32.175 29.700 0.009 0.000 1.172 55 E HN 0.607 nan 8.360 nan 0.000 0.409 56 A N 3.052 125.745 122.820 -0.212 0.000 2.410 56 A HA 0.259 4.580 4.320 0.001 0.000 0.289 56 A C -1.051 176.450 177.584 -0.139 0.000 1.200 56 A CA -0.868 51.088 52.037 -0.134 0.000 0.751 56 A CB 0.620 19.542 19.000 -0.130 0.000 1.161 56 A HN 0.519 nan 8.150 nan 0.000 0.459 57 D N 3.057 123.418 120.400 -0.065 0.000 2.363 57 D HA 0.135 4.775 4.640 0.001 0.000 0.263 57 D C 1.366 177.664 176.300 -0.002 0.000 1.258 57 D CA 0.234 54.211 54.000 -0.038 0.000 0.907 57 D CB 1.391 42.186 40.800 -0.008 0.000 1.107 57 D HN 0.209 nan 8.370 nan 0.000 0.495 58 V N 3.008 122.927 119.914 0.010 0.000 2.278 58 V HA 0.023 4.144 4.120 0.001 0.000 0.238 58 V C 0.962 177.096 176.094 0.067 0.000 1.039 58 V CA 0.729 63.068 62.300 0.065 0.000 1.017 58 V CB 0.175 32.070 31.823 0.120 0.000 0.657 58 V HN 0.392 nan 8.190 nan 0.000 0.462 59 V N -1.932 118.019 119.914 0.062 0.000 3.225 59 V HA 0.695 4.816 4.120 0.001 0.000 0.293 59 V C -0.353 175.777 176.094 0.059 0.000 1.405 59 V CA -0.153 62.179 62.300 0.053 0.000 1.038 59 V CB 1.815 33.668 31.823 0.049 0.000 1.123 59 V HN 0.426 nan 8.190 nan 0.000 0.447 60 G N 1.800 110.633 108.800 0.054 0.000 2.537 60 G HA2 0.480 4.440 3.960 0.001 0.000 0.273 60 G HA3 0.480 4.440 3.960 0.001 0.000 0.273 60 G C 0.711 175.653 174.900 0.070 0.000 1.189 60 G CA -0.039 45.108 45.100 0.077 0.000 0.881 60 G HN 1.287 nan 8.290 nan 0.000 0.535 61 I N -1.749 118.888 120.570 0.113 0.000 3.564 61 I HA 0.118 4.288 4.170 0.001 0.000 0.294 61 I C 0.606 176.735 176.117 0.021 0.000 1.289 61 I CA 0.127 61.447 61.300 0.033 0.000 1.325 61 I CB -0.028 37.995 38.000 0.038 0.000 1.039 61 I HN 0.135 nan 8.210 nan 0.000 0.474 62 D N 2.216 122.640 120.400 0.041 0.000 2.144 62 D HA -0.130 4.511 4.640 0.001 0.000 0.200 62 D C 2.249 178.554 176.300 0.009 0.000 0.978 62 D CA 1.772 55.789 54.000 0.029 0.000 0.833 62 D CB -0.046 40.773 40.800 0.033 0.000 0.961 62 D HN 0.510 nan 8.370 nan 0.000 0.470 63 V N -1.868 118.048 119.914 0.003 0.000 3.596 63 V HA 0.279 4.400 4.120 0.001 0.000 0.289 63 V C 0.346 176.427 176.094 -0.022 0.000 1.336 63 V CA -0.178 62.119 62.300 -0.005 0.000 1.137 63 V CB -0.595 31.228 31.823 0.000 0.000 0.966 63 V HN -0.057 nan 8.190 nan 0.000 0.428 64 L N 1.313 122.511 121.223 -0.041 0.000 2.362 64 L HA 0.878 5.219 4.340 0.001 0.000 0.275 64 L C 0.661 177.473 176.870 -0.096 0.000 0.998 64 L CA -0.292 54.501 54.840 -0.078 0.000 0.820 64 L CB 1.652 43.636 42.059 -0.124 0.000 1.270 64 L HN 0.251 nan 8.230 nan 0.000 0.415 65 G N 1.319 110.066 108.800 -0.088 0.000 2.557 65 G HA2 0.454 4.414 3.960 0.001 0.000 0.302 65 G HA3 0.454 4.414 3.960 0.001 0.000 0.302 65 G C -0.641 174.191 174.900 -0.113 0.000 1.311 65 G CA -0.419 44.633 45.100 -0.079 0.000 1.030 65 G HN 0.460 nan 8.290 nan 0.000 0.509 66 E N -0.568 119.586 120.200 -0.076 0.000 2.313 66 E HA 0.399 4.750 4.350 0.001 0.000 0.272 66 E C 0.127 176.689 176.600 -0.062 0.000 1.038 66 E CA -0.295 56.062 56.400 -0.071 0.000 0.863 66 E CB 1.580 31.267 29.700 -0.022 0.000 1.060 66 E HN 0.485 nan 8.360 nan 0.000 0.402 67 G N 2.091 110.848 108.800 -0.071 0.000 2.547 67 G HA2 0.251 4.211 3.960 0.001 0.000 0.327 67 G HA3 0.251 4.211 3.960 0.001 0.000 0.327 67 G C 0.609 175.403 174.900 -0.177 0.000 1.118 67 G CA -0.396 44.653 45.100 -0.084 0.000 1.022 67 G HN 0.422 nan 8.290 nan 0.000 0.464 68 I N 2.612 122.995 120.570 -0.312 0.000 2.353 68 I HA 0.092 4.263 4.170 0.001 0.000 0.248 68 I C 1.930 177.735 176.117 -0.519 0.000 1.119 68 I CA 0.803 61.827 61.300 -0.461 0.000 1.417 68 I CB -0.148 37.497 38.000 -0.592 0.000 1.078 68 I HN 0.442 nan 8.210 nan 0.000 0.421 69 F N 0.559 120.355 119.950 -0.256 0.000 2.293 69 F HA -0.075 4.453 4.527 0.000 0.000 0.300 69 F C 2.640 178.298 175.800 -0.237 0.000 1.086 69 F CA 1.358 59.208 58.000 -0.249 0.000 1.375 69 F CB -0.853 38.007 39.000 -0.232 0.000 1.045 69 F HN 0.015 nan 8.300 nan 0.000 0.516 70 R N 0.360 120.818 120.500 -0.070 0.000 2.075 70 R HA -0.137 4.203 4.340 0.001 0.000 0.232 70 R C 2.131 178.279 176.300 -0.254 0.000 1.126 70 R CA 1.319 57.349 56.100 -0.116 0.000 0.963 70 R CB -0.191 30.059 30.300 -0.083 0.000 0.858 70 R HN 0.323 nan 8.270 nan 0.000 0.435 71 Q N 0.168 119.721 119.800 -0.411 0.000 2.119 71 Q HA -0.129 4.211 4.340 0.001 0.000 0.201 71 Q C 2.220 177.418 176.000 -1.337 0.000 0.972 71 Q CA 1.308 56.631 55.803 -0.799 0.000 0.847 71 Q CB -0.005 28.251 28.738 -0.803 0.000 0.903 71 Q HN 0.388 nan 8.270 nan 0.000 0.433 72 L N 0.087 120.757 121.223 -0.921 0.000 2.042 72 L HA -0.215 4.125 4.340 0.001 0.000 0.210 72 L C 2.512 179.193 176.870 -0.315 0.000 1.076 72 L CA 1.122 55.544 54.840 -0.697 0.000 0.749 72 L CB -0.683 41.202 42.059 -0.291 0.000 0.893 72 L HN 0.220 nan 8.230 nan 0.000 0.432 73 A N -0.779 121.920 122.820 -0.201 0.000 1.972 73 A HA -0.172 4.149 4.320 0.001 0.000 0.219 73 A C 2.509 180.054 177.584 -0.065 0.000 1.169 73 A CA 1.979 53.973 52.037 -0.071 0.000 0.635 73 A CB -0.475 18.490 19.000 -0.057 0.000 0.810 73 A HN 0.379 nan 8.150 nan 0.000 0.446 74 S N -0.456 115.156 115.700 -0.147 0.000 2.355 74 S HA -0.071 4.399 4.470 0.001 0.000 0.222 74 S C 1.606 176.333 174.600 0.213 0.000 1.031 74 S CA 1.286 59.478 58.200 -0.015 0.000 0.993 74 S CB -0.497 62.712 63.200 0.014 0.000 0.859 74 S HN 0.538 nan 8.310 nan 0.000 0.453 75 F N 2.671 122.670 119.950 0.081 0.000 2.161 75 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 75 F C 2.196 178.217 175.800 0.368 0.000 1.089 75 F CA 0.365 58.462 58.000 0.163 0.000 1.282 75 F CB -1.583 37.155 39.000 -0.437 0.000 1.010 75 F HN 0.170 nan 8.300 nan 0.000 0.485 76 N N 0.289 119.254 118.700 0.440 0.000 2.149 76 N HA -0.191 4.549 4.740 0.001 0.000 0.188 76 N C 2.049 177.749 175.510 0.317 0.000 1.019 76 N CA 1.103 54.400 53.050 0.412 0.000 0.857 76 N CB -0.515 38.128 38.487 0.260 0.000 0.997 76 N HN 0.296 nan 8.380 nan 0.000 0.426 77 R N 0.172 120.749 120.500 0.129 0.000 2.081 77 R HA -0.098 4.242 4.340 0.001 0.000 0.235 77 R C 1.256 177.610 176.300 0.090 0.000 1.131 77 R CA 1.601 57.686 56.100 -0.026 0.000 0.960 77 R CB -0.203 29.925 30.300 -0.287 0.000 0.856 77 R HN 0.461 nan 8.270 nan 0.000 0.436 78 H N -2.504 116.856 119.070 0.484 0.000 2.551 78 H HA 0.020 4.576 4.556 -0.000 0.000 0.266 78 H C 0.929 176.614 175.328 0.594 0.000 0.964 78 H CA 0.451 56.799 56.048 0.500 0.000 1.180 78 H CB 0.213 30.331 29.762 0.594 0.000 1.408 78 H HN 0.299 nan 8.280 nan 0.000 0.563 79 W N 0.590 122.188 121.300 0.495 0.000 3.220 79 W HA 0.023 4.684 4.660 0.002 0.000 0.328 79 W C 1.386 178.127 176.519 0.370 0.000 1.205 79 W CA 0.016 57.694 57.345 0.555 0.000 1.773 79 W CB 0.120 29.938 29.460 0.597 0.000 1.086 79 W HN 0.459 nan 8.180 nan 0.000 0.622 80 H N 1.661 120.915 119.070 0.307 0.000 2.456 80 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 80 H C 2.024 177.369 175.328 0.028 0.000 1.079 80 H CA 1.617 57.758 56.048 0.156 0.000 1.322 80 H CB 0.456 30.276 29.762 0.097 0.000 1.388 80 H HN 0.137 nan 8.280 nan 0.000 0.538 81 R N -0.817 119.588 120.500 -0.159 0.000 2.310 81 R HA 0.021 4.362 4.340 0.001 0.000 0.202 81 R C 0.556 176.579 176.300 -0.461 0.000 0.933 81 R CA 0.601 56.468 56.100 -0.387 0.000 1.054 81 R CB -0.470 29.557 30.300 -0.455 0.000 0.985 81 R HN 0.106 nan 8.270 nan 0.000 0.489 82 F N 0.876 120.741 119.950 -0.140 0.000 2.664 82 F HA 0.245 4.773 4.527 0.003 0.000 0.303 82 F C 0.058 175.771 175.800 -0.146 0.000 1.092 82 F CA -0.801 57.076 58.000 -0.206 0.000 1.305 82 F CB 0.147 38.894 39.000 -0.422 0.000 1.054 82 F HN 0.061 nan 8.300 nan 0.000 0.565 83 D N 1.359 121.797 120.400 0.063 0.000 2.723 83 D HA -0.206 4.435 4.640 0.001 0.000 0.236 83 D C -0.762 175.606 176.300 0.112 0.000 1.138 83 D CA 0.708 54.750 54.000 0.070 0.000 0.676 83 D CB -1.080 39.734 40.800 0.024 0.000 1.069 83 D HN 0.220 nan 8.370 nan 0.000 0.430 84 L N -0.076 121.261 121.223 0.190 0.000 2.469 84 L HA 0.694 5.034 4.340 0.001 0.000 0.256 84 L C -0.158 176.884 176.870 0.286 0.000 1.006 84 L CA -1.172 53.755 54.840 0.147 0.000 0.832 84 L CB 2.382 44.442 42.059 0.001 0.000 1.421 84 L HN 0.281 nan 8.230 nan 0.000 0.410 85 H N -1.116 117.988 119.070 0.056 0.000 3.042 85 H HA 0.626 5.182 4.556 0.001 0.000 0.346 85 H C -1.817 173.496 175.328 -0.024 0.000 1.294 85 H CA -0.800 55.304 56.048 0.093 0.000 1.141 85 H CB 1.148 31.024 29.762 0.191 0.000 1.872 85 H HN 0.197 nan 8.280 nan 0.000 0.541 86 F N 0.517 120.569 119.950 0.170 0.000 2.378 86 F HA 0.734 5.261 4.527 -0.000 0.000 0.325 86 F C 1.208 177.211 175.800 0.339 0.000 1.097 86 F CA 0.823 58.874 58.000 0.085 0.000 1.079 86 F CB 1.873 40.853 39.000 -0.032 0.000 1.240 86 F HN 0.943 nan 8.300 nan 0.000 0.519 87 G N 0.319 109.486 108.800 0.611 0.000 2.682 87 G HA2 0.585 4.545 3.960 0.001 0.000 0.303 87 G HA3 0.585 4.545 3.960 0.001 0.000 0.303 87 G C -2.458 172.794 174.900 0.586 0.000 1.341 87 G CA -0.596 44.892 45.100 0.646 0.000 0.784 87 G HN 0.423 nan 8.290 nan 0.000 0.497 88 F N 0.484 120.631 119.950 0.328 0.000 2.581 88 F HA 0.591 5.119 4.527 0.000 0.000 0.311 88 F C -1.773 174.149 175.800 0.203 0.000 1.113 88 F CA -1.023 57.140 58.000 0.271 0.000 0.935 88 F CB 2.649 41.861 39.000 0.353 0.000 1.232 88 F HN 0.366 nan 8.300 nan 0.000 0.445 89 D N 4.684 124.724 120.400 -0.599 0.000 2.454 89 D HA 0.200 4.840 4.640 0.001 0.000 0.225 89 D C 0.752 176.614 176.300 -0.729 0.000 1.081 89 D CA -0.025 53.710 54.000 -0.441 0.000 0.864 89 D CB 1.014 41.681 40.800 -0.222 0.000 1.040 89 D HN 0.555 nan 8.370 nan 0.000 0.517 90 E N 2.799 122.781 120.200 -0.362 0.000 2.160 90 E HA -0.124 4.227 4.350 0.001 0.000 0.195 90 E C 1.733 178.278 176.600 -0.091 0.000 0.991 90 E CA 0.717 57.050 56.400 -0.112 0.000 0.810 90 E CB 0.244 29.993 29.700 0.082 0.000 0.742 90 E HN 0.640 nan 8.360 nan 0.000 0.466 91 L N 0.124 121.286 121.223 -0.101 0.000 2.291 91 L HA -0.071 4.269 4.340 0.001 0.000 0.214 91 L C 2.046 178.878 176.870 -0.063 0.000 1.120 91 L CA 1.025 55.833 54.840 -0.054 0.000 0.799 91 L CB -0.143 41.893 42.059 -0.038 0.000 0.925 91 L HN 0.053 nan 8.230 nan 0.000 0.446 92 T N -1.495 112.986 114.554 -0.123 0.000 3.018 92 T HA 0.185 4.536 4.350 0.001 0.000 0.246 92 T C 1.220 175.863 174.700 -0.095 0.000 1.026 92 T CA 0.628 62.671 62.100 -0.095 0.000 1.081 92 T CB 0.616 69.426 68.868 -0.097 0.000 0.970 92 T HN 0.426 nan 8.240 nan 0.000 0.475 93 G N 2.429 111.098 108.800 -0.218 0.000 2.212 93 G HA2 -0.224 3.736 3.960 0.001 0.000 0.255 93 G HA3 -0.224 3.736 3.960 0.001 0.000 0.255 93 G C -0.232 174.687 174.900 0.033 0.000 1.062 93 G CA -0.153 44.916 45.100 -0.051 0.000 0.815 93 G HN 0.454 nan 8.290 nan 0.000 0.497 94 K N -0.071 120.220 120.400 -0.182 0.000 2.426 94 K HA 0.536 4.856 4.320 0.001 0.000 0.254 94 K C 0.437 177.081 176.600 0.074 0.000 0.936 94 K CA -0.932 55.361 56.287 0.009 0.000 0.801 94 K CB 2.678 35.165 32.500 -0.022 0.000 1.139 94 K HN 0.052 nan 8.250 nan 0.000 0.424 95 V N 3.979 124.033 119.914 0.233 0.000 2.763 95 V HA -0.010 4.111 4.120 0.001 0.000 0.306 95 V C 0.162 176.314 176.094 0.098 0.000 1.059 95 V CA 0.380 62.826 62.300 0.243 0.000 1.138 95 V CB 0.712 32.625 31.823 0.150 0.000 0.940 95 V HN 0.823 nan 8.190 nan 0.000 0.489 96 Q N 3.769 123.591 119.800 0.038 0.000 2.534 96 Q HA 0.697 5.038 4.340 0.001 0.000 0.290 96 Q C -1.793 173.864 176.000 -0.571 0.000 0.991 96 Q CA -1.059 54.593 55.803 -0.252 0.000 0.783 96 Q CB 2.214 30.729 28.738 -0.373 0.000 1.470 96 Q HN 0.473 nan 8.270 nan 0.000 0.406 97 L N 1.439 122.243 121.223 -0.697 0.000 2.334 97 L HA 0.583 4.923 4.340 0.001 0.000 0.275 97 L C -1.238 175.107 176.870 -0.875 0.000 1.036 97 L CA -0.892 53.460 54.840 -0.815 0.000 0.807 97 L CB 0.920 42.614 42.059 -0.610 0.000 1.231 97 L HN 0.614 nan 8.230 nan 0.000 0.438 98 Y N 0.960 121.003 120.300 -0.429 0.000 2.446 98 Y HA 0.748 5.298 4.550 0.000 0.000 0.345 98 Y C 0.220 175.987 175.900 -0.221 0.000 0.984 98 Y CA -0.715 57.193 58.100 -0.319 0.000 1.058 98 Y CB 1.970 40.199 38.460 -0.386 0.000 1.220 98 Y HN 0.590 nan 8.280 nan 0.000 0.455 99 A N 1.946 124.788 122.820 0.037 0.000 2.437 99 A HA 0.889 5.209 4.320 0.001 0.000 0.288 99 A C -1.463 176.165 177.584 0.073 0.000 1.201 99 A CA -0.774 51.285 52.037 0.036 0.000 0.795 99 A CB 2.470 21.457 19.000 -0.021 0.000 1.359 99 A HN 0.702 nan 8.150 nan 0.000 0.435 100 Q N -0.354 119.483 119.800 0.061 0.000 2.403 100 Q HA 0.563 4.903 4.340 0.001 0.000 0.267 100 Q C -2.351 173.681 176.000 0.053 0.000 0.991 100 Q CA -0.374 55.469 55.803 0.066 0.000 0.906 100 Q CB 1.633 30.419 28.738 0.081 0.000 1.422 100 Q HN 0.688 nan 8.270 nan 0.000 0.400 101 I N 4.854 125.459 120.570 0.058 0.000 2.476 101 I HA 0.310 4.480 4.170 0.001 0.000 0.281 101 I C -0.311 175.836 176.117 0.051 0.000 1.040 101 I CA -0.662 60.672 61.300 0.057 0.000 1.094 101 I CB 1.336 39.384 38.000 0.079 0.000 1.219 101 I HN 0.491 nan 8.210 nan 0.000 0.450 102 L N 4.141 125.388 121.223 0.041 0.000 2.452 102 L HA 0.252 4.592 4.340 0.001 0.000 0.267 102 L C 1.785 178.674 176.870 0.030 0.000 1.188 102 L CA -0.054 54.806 54.840 0.033 0.000 0.821 102 L CB 0.838 42.913 42.059 0.027 0.000 1.102 102 L HN 0.758 nan 8.230 nan 0.000 0.470 103 A N 2.219 125.054 122.820 0.024 0.000 2.032 103 A HA -0.190 4.130 4.320 0.001 0.000 0.221 103 A C 2.300 179.896 177.584 0.019 0.000 1.165 103 A CA 1.848 53.897 52.037 0.020 0.000 0.645 103 A CB -0.597 18.411 19.000 0.015 0.000 0.807 103 A HN 0.948 nan 8.150 nan 0.000 0.453 104 A N -0.798 122.034 122.820 0.019 0.000 1.858 104 A HA -0.146 4.174 4.320 0.001 0.000 0.216 104 A C 1.874 179.470 177.584 0.020 0.000 1.190 104 A CA 1.727 53.774 52.037 0.017 0.000 0.617 104 A CB -0.362 18.646 19.000 0.015 0.000 0.827 104 A HN 0.515 nan 8.150 nan 0.000 0.443 105 Q N -0.607 119.207 119.800 0.024 0.000 2.222 105 Q HA 0.410 4.751 4.340 0.001 0.000 0.206 105 Q C -0.180 175.843 176.000 0.038 0.000 0.877 105 Q CA -0.101 55.719 55.803 0.028 0.000 0.958 105 Q CB 0.305 29.059 28.738 0.026 0.000 1.075 105 Q HN 0.589 nan 8.270 nan 0.000 0.483 106 L N 1.374 122.619 121.223 0.037 0.000 2.369 106 L HA 0.253 4.593 4.340 0.001 0.000 0.279 106 L C -0.719 176.175 176.870 0.041 0.000 1.108 106 L CA 0.505 55.372 54.840 0.045 0.000 0.852 106 L CB 0.478 42.556 42.059 0.032 0.000 1.169 106 L HN 0.200 nan 8.230 nan 0.000 0.452 107 T N 3.448 118.040 114.554 0.062 0.000 2.840 107 T HA 0.133 4.483 4.350 0.001 0.000 0.317 107 T C 0.406 175.164 174.700 0.096 0.000 1.401 107 T CA -0.711 61.423 62.100 0.057 0.000 1.028 107 T CB 1.779 70.678 68.868 0.052 0.000 1.317 107 T HN 0.410 nan 8.240 nan 0.000 0.495 108 L N 1.493 122.765 121.223 0.081 0.000 2.046 108 L HA -0.005 4.336 4.340 0.001 0.000 0.208 108 L C 2.129 179.105 176.870 0.176 0.000 1.077 108 L CA 2.156 57.075 54.840 0.131 0.000 0.747 108 L CB -0.655 41.466 42.059 0.105 0.000 0.896 108 L HN 0.703 nan 8.230 nan 0.000 0.432 109 E N -1.199 119.071 120.200 0.116 0.000 2.051 109 E HA -0.239 4.112 4.350 0.001 0.000 0.192 109 E C 2.405 179.054 176.600 0.081 0.000 0.991 109 E CA 1.604 58.059 56.400 0.093 0.000 0.799 109 E CB -0.920 28.817 29.700 0.063 0.000 0.748 109 E HN 0.640 nan 8.360 nan 0.000 0.449 110 C N -0.057 119.292 119.300 0.082 0.000 2.435 110 C HA -0.054 4.406 4.460 0.001 0.000 0.279 110 C C 2.430 177.458 174.990 0.065 0.000 1.321 110 C CA 0.354 59.408 59.018 0.061 0.000 1.752 110 C CB -1.199 26.578 27.740 0.061 0.000 1.959 110 C HN 0.480 nan 8.230 nan 0.000 0.500 111 F N 1.942 121.869 119.950 -0.037 0.000 2.075 111 F HA -0.064 4.464 4.527 0.001 0.000 0.297 111 F C 2.294 178.021 175.800 -0.121 0.000 1.113 111 F CA 2.299 60.251 58.000 -0.081 0.000 1.218 111 F CB -0.613 38.327 39.000 -0.099 0.000 0.984 111 F HN 0.291 nan 8.300 nan 0.000 0.472 112 E N 0.310 120.448 120.200 -0.104 0.000 2.106 112 E HA -0.166 4.185 4.350 0.001 0.000 0.192 112 E C 2.373 178.867 176.600 -0.177 0.000 0.984 112 E CA 0.932 57.217 56.400 -0.192 0.000 0.806 112 E CB -0.433 29.323 29.700 0.093 0.000 0.750 112 E HN 0.515 nan 8.360 nan 0.000 0.458 113 A N 0.982 123.748 122.820 -0.089 0.000 1.877 113 A HA -0.181 4.139 4.320 0.001 0.000 0.216 113 A C 2.404 179.921 177.584 -0.112 0.000 1.186 113 A CA 1.932 53.928 52.037 -0.069 0.000 0.620 113 A CB -0.929 18.057 19.000 -0.023 0.000 0.822 113 A HN 0.166 nan 8.150 nan 0.000 0.443 114 T N -0.015 114.453 114.554 -0.144 0.000 2.746 114 T HA -0.122 4.229 4.350 0.001 0.000 0.267 114 T C 1.837 176.399 174.700 -0.230 0.000 1.039 114 T CA 1.525 63.535 62.100 -0.151 0.000 1.142 114 T CB -0.332 68.461 68.868 -0.126 0.000 0.866 114 T HN 0.313 nan 8.240 nan 0.000 0.444 115 L N 1.385 122.367 121.223 -0.401 0.000 2.027 115 L HA 0.155 4.495 4.340 0.001 0.000 0.206 115 L C 2.601 179.274 176.870 -0.328 0.000 1.074 115 L CA 1.842 56.411 54.840 -0.452 0.000 0.745 115 L CB -1.012 40.588 42.059 -0.765 0.000 0.898 115 L HN 0.203 nan 8.230 nan 0.000 0.433 116 A N -0.475 122.187 122.820 -0.264 0.000 1.933 116 A HA -0.259 4.061 4.320 0.001 0.000 0.218 116 A C 2.181 179.688 177.584 -0.127 0.000 1.175 116 A CA 1.835 53.757 52.037 -0.192 0.000 0.628 116 A CB -0.979 17.953 19.000 -0.114 0.000 0.814 116 A HN 0.617 nan 8.150 nan 0.000 0.444 117 N N -0.233 118.417 118.700 -0.083 0.000 2.120 117 N HA -0.132 4.609 4.740 0.001 0.000 0.188 117 N C 1.541 177.090 175.510 0.064 0.000 1.024 117 N CA 1.537 54.599 53.050 0.019 0.000 0.852 117 N CB -0.395 38.102 38.487 0.017 0.000 1.003 117 N HN 0.310 nan 8.380 nan 0.000 0.424 118 L N 0.438 121.631 121.223 -0.050 0.000 2.083 118 L HA 0.008 4.349 4.340 0.001 0.000 0.209 118 L C 1.943 178.788 176.870 -0.043 0.000 1.083 118 L CA 1.396 56.201 54.840 -0.058 0.000 0.752 118 L CB -0.531 41.455 42.059 -0.121 0.000 0.899 118 L HN 0.264 nan 8.230 nan 0.000 0.433 119 L N -1.044 120.103 121.223 -0.127 0.000 2.027 119 L HA -0.176 4.165 4.340 0.001 0.000 0.206 119 L C 2.290 179.126 176.870 -0.058 0.000 1.074 119 L CA 1.179 55.927 54.840 -0.154 0.000 0.745 119 L CB -0.866 40.980 42.059 -0.356 0.000 0.898 119 L HN 0.230 nan 8.230 nan 0.000 0.433 120 D N -0.579 119.788 120.400 -0.056 0.000 2.126 120 D HA -0.232 4.408 4.640 0.001 0.000 0.190 120 D C 2.117 178.382 176.300 -0.058 0.000 1.001 120 D CA 1.511 55.465 54.000 -0.077 0.000 0.841 120 D CB -0.300 40.423 40.800 -0.128 0.000 0.949 120 D HN 0.417 nan 8.370 nan 0.000 0.446 121 H N -0.197 118.888 119.070 0.025 0.000 2.436 121 H HA 0.137 4.693 4.556 0.000 0.000 0.294 121 H C 2.056 177.564 175.328 0.300 0.000 1.048 121 H CA 0.957 57.110 56.048 0.175 0.000 1.353 121 H CB 0.117 30.000 29.762 0.200 0.000 1.414 121 H HN 0.089 nan 8.280 nan 0.000 0.536 122 A N 1.408 124.377 122.820 0.249 0.000 1.877 122 A HA -0.188 4.132 4.320 0.001 0.000 0.216 122 A C 2.281 179.981 177.584 0.193 0.000 1.186 122 A CA 1.554 53.703 52.037 0.186 0.000 0.620 122 A CB -0.380 18.657 19.000 0.061 0.000 0.822 122 A HN 0.403 nan 8.150 nan 0.000 0.443 123 E N -1.408 118.868 120.200 0.127 0.000 2.031 123 E HA -0.194 4.157 4.350 0.001 0.000 0.193 123 E C 1.795 178.449 176.600 0.091 0.000 0.994 123 E CA 1.293 57.744 56.400 0.085 0.000 0.800 123 E CB -0.312 29.412 29.700 0.040 0.000 0.752 123 E HN 0.647 nan 8.360 nan 0.000 0.447 124 F N 0.158 120.076 119.950 -0.052 0.000 2.087 124 F HA -0.276 4.252 4.527 0.001 0.000 0.299 124 F C 1.735 177.422 175.800 -0.189 0.000 1.100 124 F CA 1.916 59.814 58.000 -0.169 0.000 1.226 124 F CB -0.437 38.399 39.000 -0.274 0.000 0.983 124 F HN 0.089 nan 8.300 nan 0.000 0.479 125 W N 0.473 121.811 121.300 0.062 0.000 2.436 125 W HA -0.066 4.593 4.660 -0.000 0.000 0.284 125 W C 2.544 179.001 176.519 -0.103 0.000 1.225 125 W CA 1.077 58.384 57.345 -0.063 0.000 1.271 125 W CB -0.637 28.882 29.460 0.099 0.000 1.114 125 W HN 0.047 nan 8.180 nan 0.000 0.559 126 Q N 0.030 119.923 119.800 0.156 0.000 2.226 126 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 126 Q C 2.233 178.222 176.000 -0.018 0.000 0.975 126 Q CA 1.124 56.970 55.803 0.072 0.000 0.866 126 Q CB -0.260 28.519 28.738 0.068 0.000 0.915 126 Q HN 0.333 nan 8.270 nan 0.000 0.440 127 R N 0.115 120.554 120.500 -0.101 0.000 2.127 127 R HA -0.080 4.261 4.340 0.001 0.000 0.217 127 R C 1.948 178.119 176.300 -0.216 0.000 1.074 127 R CA 0.488 56.492 56.100 -0.159 0.000 0.991 127 R CB 0.107 30.282 30.300 -0.208 0.000 0.895 127 R HN 0.166 nan 8.270 nan 0.000 0.450 128 L N 0.973 122.004 121.223 -0.320 0.000 2.084 128 L HA 0.146 4.487 4.340 0.001 0.000 0.202 128 L C 0.572 177.361 176.870 -0.135 0.000 1.074 128 L CA 1.234 55.871 54.840 -0.339 0.000 0.757 128 L CB -0.318 41.360 42.059 -0.634 0.000 0.918 128 L HN 0.038 nan 8.230 nan 0.000 0.444 129 L N 0.594 121.802 121.223 -0.025 0.000 2.473 129 L HA 0.163 4.503 4.340 0.001 0.000 0.268 129 L C -1.795 175.076 176.870 0.002 0.000 1.215 129 L CA -1.833 53.028 54.840 0.035 0.000 0.823 129 L CB -0.615 41.505 42.059 0.101 0.000 1.099 129 L HN 0.044 nan 8.230 nan 0.000 0.483 130 P HA -0.018 nan 4.420 nan 0.000 0.268 130 P C -0.760 176.541 177.300 0.001 0.000 1.208 130 P CA -0.343 62.755 63.100 -0.005 0.000 0.777 130 P CB 0.330 32.028 31.700 -0.004 0.000 0.875 131 C N 1.848 121.146 119.300 -0.003 0.000 2.604 131 C HA 0.558 5.019 4.460 0.001 0.000 0.396 131 C C 1.254 176.249 174.990 0.007 0.000 1.282 131 C CA -0.187 58.833 59.018 0.002 0.000 2.292 131 C CB 0.095 27.833 27.740 -0.002 0.000 2.633 131 C HN 0.626 nan 8.230 nan 0.000 0.620 132 A N 0.000 122.828 122.820 0.013 0.000 2.254 132 A HA 0.000 4.320 4.320 0.001 0.000 0.244 132 A CA 0.000 52.046 52.037 0.015 0.000 0.836 132 A CB 0.000 19.012 19.000 0.021 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486