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 2vq8_1_A DATA FIRST_RESID -2 DATA SEQUENCE HMXQPEHVKE RYKNFLNQHV GPDMSVQRcN SEIGPNNRKI TLSGTDNGcK DATA SEQUENCE PVNTFILANK RLIKTVcGRA GSPQGNMVRS NQPFPVVKcV LNNGERHPYc DATA SEQUENCE EYRGTRSTRY IVLKcEEGWP VHYHEDEVN 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 0.000 175.386 175.328 0.096 0.000 0.993 -2 H CA 0.000 56.134 56.048 0.144 0.000 1.023 -2 H CB 0.000 29.817 29.762 0.093 0.000 1.292 2 P HA -0.013 nan 4.420 nan 0.000 0.268 2 P C 0.198 177.364 177.300 -0.223 0.000 1.204 2 P CA 0.065 63.054 63.100 -0.185 0.000 0.768 2 P CB 0.670 32.265 31.700 -0.173 0.000 0.842 3 E N 1.949 122.111 120.200 -0.064 0.000 2.097 3 E HA -0.232 4.226 4.350 0.180 0.000 0.196 3 E C 1.596 178.173 176.600 -0.038 0.000 1.000 3 E CA 1.561 57.934 56.400 -0.045 0.000 0.804 3 E CB -0.527 29.181 29.700 0.013 0.000 0.740 3 E HN 0.677 nan 8.360 nan 0.000 0.454 4 H N -0.687 118.343 119.070 -0.066 0.000 2.555 4 H HA 0.095 4.761 4.556 0.183 0.000 0.269 4 H C 1.612 176.909 175.328 -0.053 0.000 0.988 4 H CA 0.567 56.587 56.048 -0.046 0.000 1.178 4 H CB -0.086 29.660 29.762 -0.027 0.000 1.373 4 H HN -0.043 nan 8.280 nan 0.000 0.588 5 V N 0.613 120.209 119.914 -0.531 0.000 3.263 5 V HA -0.041 4.187 4.120 0.180 0.000 0.248 5 V C 2.343 178.281 176.094 -0.259 0.000 1.145 5 V CA 0.356 62.391 62.300 -0.442 0.000 1.107 5 V CB 0.074 31.529 31.823 -0.614 0.000 0.797 5 V HN 0.185 nan 8.190 nan 0.000 0.467 6 K N 0.671 120.919 120.400 -0.254 0.000 2.020 6 K HA -0.293 4.135 4.320 0.180 0.000 0.212 6 K C 2.147 178.716 176.600 -0.051 0.000 1.050 6 K CA 2.314 58.496 56.287 -0.175 0.000 0.929 6 K CB -0.087 32.317 32.500 -0.161 0.000 0.714 6 K HN 0.514 nan 8.250 nan 0.000 0.443 7 E N 0.670 120.847 120.200 -0.038 0.000 2.107 7 E HA -0.140 4.318 4.350 0.180 0.000 0.191 7 E C 2.028 178.647 176.600 0.031 0.000 0.982 7 E CA 0.788 57.185 56.400 -0.005 0.000 0.809 7 E CB 0.202 29.901 29.700 -0.002 0.000 0.756 7 E HN 0.178 nan 8.360 nan 0.000 0.459 8 R N -0.613 119.915 120.500 0.047 0.000 2.081 8 R HA -0.173 4.275 4.340 0.180 0.000 0.235 8 R C 2.335 178.745 176.300 0.183 0.000 1.131 8 R CA 1.542 57.705 56.100 0.105 0.000 0.960 8 R CB -0.466 29.890 30.300 0.093 0.000 0.856 8 R HN 0.299 nan 8.270 nan 0.000 0.436 9 Y N 2.030 122.341 120.300 0.019 0.000 2.200 9 Y HA -0.215 4.429 4.550 0.156 0.000 0.290 9 Y C 2.311 178.288 175.900 0.129 0.000 1.137 9 Y CA 1.474 59.621 58.100 0.079 0.000 1.163 9 Y CB -0.161 38.264 38.460 -0.058 0.000 0.988 9 Y HN -0.137 nan 8.280 nan 0.000 0.518 10 K N 0.065 120.428 120.400 -0.061 0.000 2.063 10 K HA -0.225 4.203 4.320 0.180 0.000 0.208 10 K C 1.804 178.348 176.600 -0.094 0.000 1.048 10 K CA 1.825 58.031 56.287 -0.135 0.000 0.928 10 K CB -0.294 32.171 32.500 -0.058 0.000 0.713 10 K HN 0.400 nan 8.250 nan 0.000 0.442 11 N N -0.094 118.599 118.700 -0.011 0.000 2.331 11 N HA -0.128 4.720 4.740 0.180 0.000 0.180 11 N C 1.669 177.180 175.510 0.001 0.000 1.019 11 N CA 0.810 53.855 53.050 -0.008 0.000 0.881 11 N CB -0.124 38.380 38.487 0.030 0.000 0.972 11 N HN 0.188 nan 8.380 nan 0.000 0.435 12 F N 2.231 122.165 119.950 -0.026 0.000 2.102 12 F HA -0.060 4.556 4.527 0.148 0.000 0.298 12 F C 2.134 177.906 175.800 -0.046 0.000 1.105 12 F CA 1.016 59.049 58.000 0.055 0.000 1.239 12 F CB -0.307 38.778 39.000 0.141 0.000 0.991 12 F HN -0.104 nan 8.300 nan 0.000 0.474 13 L N 0.195 121.349 121.223 -0.115 0.000 2.012 13 L HA -0.268 4.180 4.340 0.180 0.000 0.210 13 L C 2.268 179.010 176.870 -0.212 0.000 1.073 13 L CA 1.861 56.583 54.840 -0.197 0.000 0.748 13 L CB -1.019 40.899 42.059 -0.234 0.000 0.891 13 L HN 0.242 nan 8.230 nan 0.000 0.431 14 N N -0.158 118.429 118.700 -0.188 0.000 2.142 14 N HA -0.195 4.653 4.740 0.180 0.000 0.186 14 N C 1.918 177.291 175.510 -0.229 0.000 1.023 14 N CA 1.386 54.344 53.050 -0.153 0.000 0.852 14 N CB 0.059 38.475 38.487 -0.120 0.000 0.998 14 N HN 0.313 nan 8.380 nan 0.000 0.424 15 Q N -1.764 117.767 119.800 -0.448 0.000 2.137 15 Q HA -0.003 4.445 4.340 0.180 0.000 0.198 15 Q C 0.778 176.099 176.000 -1.131 0.000 0.960 15 Q CA 0.933 56.236 55.803 -0.834 0.000 0.847 15 Q CB 0.235 28.302 28.738 -1.117 0.000 0.915 15 Q HN 0.595 nan 8.270 nan 0.000 0.448 16 H N -1.900 116.793 119.070 -0.628 0.000 3.360 16 H HA 0.254 4.914 4.556 0.173 0.000 0.262 16 H C -0.452 174.596 175.328 -0.467 0.000 1.149 16 H CA 0.087 55.684 56.048 -0.751 0.000 1.181 16 H CB 1.146 30.260 29.762 -1.080 0.000 1.564 16 H HN -0.095 nan 8.280 nan 0.000 0.565 17 V N 1.627 121.417 119.914 -0.207 0.000 2.318 17 V HA 0.524 4.752 4.120 0.180 0.000 0.271 17 V C 0.627 176.752 176.094 0.051 0.000 1.030 17 V CA -0.334 61.938 62.300 -0.047 0.000 0.844 17 V CB 1.210 33.023 31.823 -0.016 0.000 1.015 17 V HN 0.453 nan 8.190 nan 0.000 0.460 18 G N 6.391 115.239 108.800 0.080 0.000 4.740 18 G HA2 0.338 4.406 3.960 0.180 0.000 0.290 18 G HA3 0.338 4.406 3.960 0.180 0.000 0.290 18 G C -1.442 173.450 174.900 -0.013 0.000 1.333 18 G CA -0.758 44.349 45.100 0.010 0.000 0.923 18 G HN 0.559 nan 8.290 nan 0.000 0.559 19 P HA -0.080 nan 4.420 nan 0.000 0.219 19 P C 0.309 177.598 177.300 -0.017 0.000 1.146 19 P CA 1.065 64.175 63.100 0.018 0.000 0.808 19 P CB 0.556 32.275 31.700 0.032 0.000 0.779 20 D N -1.885 118.483 120.400 -0.054 0.000 2.368 20 D HA 0.114 4.862 4.640 0.180 0.000 0.218 20 D C 0.803 177.032 176.300 -0.118 0.000 1.112 20 D CA -0.011 53.946 54.000 -0.071 0.000 0.834 20 D CB 0.014 40.774 40.800 -0.067 0.000 0.953 20 D HN 0.095 nan 8.370 nan 0.000 0.505 21 M N 1.367 120.871 119.600 -0.159 0.000 2.241 21 M HA 0.171 4.759 4.480 0.180 0.000 0.335 21 M C 0.434 176.642 176.300 -0.154 0.000 1.122 21 M CA -0.146 55.004 55.300 -0.251 0.000 1.164 21 M CB 1.017 33.373 32.600 -0.406 0.000 1.459 21 M HN -0.058 nan 8.290 nan 0.000 0.461 22 S N 1.303 116.909 115.700 -0.157 0.000 2.627 22 S HA 0.557 5.135 4.470 0.180 0.000 0.283 22 S C 0.516 175.072 174.600 -0.074 0.000 1.127 22 S CA -0.986 57.161 58.200 -0.088 0.000 0.863 22 S CB 1.237 64.396 63.200 -0.069 0.000 1.121 22 S HN 0.394 nan 8.310 nan 0.000 0.479 23 V N 1.551 121.444 119.914 -0.034 0.000 2.720 23 V HA -0.126 4.102 4.120 0.180 0.000 0.256 23 V C 2.325 178.416 176.094 -0.004 0.000 1.082 23 V CA 2.098 64.393 62.300 -0.009 0.000 1.101 23 V CB -0.977 30.848 31.823 0.004 0.000 0.693 23 V HN 0.956 nan 8.190 nan 0.000 0.479 24 Q N 0.137 119.927 119.800 -0.017 0.000 2.220 24 Q HA 0.082 4.530 4.340 0.180 0.000 0.205 24 Q C 1.302 177.291 176.000 -0.017 0.000 0.865 24 Q CA 0.369 56.168 55.803 -0.006 0.000 0.960 24 Q CB 0.053 28.788 28.738 -0.005 0.000 1.097 24 Q HN 0.513 nan 8.270 nan 0.000 0.493 25 R N -0.407 120.063 120.500 -0.049 0.000 2.613 25 R HA 0.288 4.736 4.340 0.180 0.000 0.361 25 R C 1.012 177.261 176.300 -0.086 0.000 1.072 25 R CA -0.055 56.001 56.100 -0.074 0.000 1.089 25 R CB 0.080 30.309 30.300 -0.118 0.000 1.343 25 R HN 0.200 nan 8.270 nan 0.000 0.571 26 c N 1.096 119.675 118.600 -0.034 0.000 2.413 26 c HA -0.120 4.558 4.570 0.180 0.000 0.276 26 c C 2.189 176.287 174.090 0.013 0.000 1.236 26 c CA 0.969 57.286 56.329 -0.021 0.000 1.735 26 c CB -0.620 41.910 42.510 0.033 0.000 2.031 26 c HN 0.553 nan 8.230 nan 0.000 0.474 27 N N 1.448 120.213 118.700 0.110 0.000 2.084 27 N HA -0.105 4.743 4.740 0.180 0.000 0.190 27 N C 2.001 177.564 175.510 0.088 0.000 1.030 27 N CA 1.993 55.146 53.050 0.171 0.000 0.849 27 N CB -0.763 37.818 38.487 0.156 0.000 1.012 27 N HN 0.700 nan 8.380 nan 0.000 0.423 28 S N 0.449 116.166 115.700 0.028 0.000 2.368 28 S HA -0.096 4.482 4.470 0.180 0.000 0.224 28 S C 1.952 176.534 174.600 -0.031 0.000 1.029 28 S CA 1.092 59.288 58.200 -0.006 0.000 0.988 28 S CB -0.348 62.835 63.200 -0.028 0.000 0.838 28 S HN 0.189 nan 8.310 nan 0.000 0.462 29 E N 1.442 121.599 120.200 -0.072 0.000 2.072 29 E HA 0.091 4.549 4.350 0.180 0.000 0.191 29 E C 1.787 178.380 176.600 -0.012 0.000 0.985 29 E CA 1.128 57.461 56.400 -0.112 0.000 0.801 29 E CB -0.438 29.074 29.700 -0.314 0.000 0.750 29 E HN 0.681 nan 8.360 nan 0.000 0.452 30 I N -0.024 120.569 120.570 0.039 0.000 2.617 30 I HA 0.021 4.299 4.170 0.180 0.000 0.256 30 I C 1.484 177.679 176.117 0.131 0.000 1.167 30 I CA 0.397 61.748 61.300 0.086 0.000 1.469 30 I CB -0.293 37.690 38.000 -0.027 0.000 1.098 30 I HN 0.070 nan 8.210 nan 0.000 0.436 31 G N 1.065 109.931 108.800 0.110 0.000 2.588 31 G HA2 0.122 4.190 3.960 0.180 0.000 0.278 31 G HA3 0.122 4.190 3.960 0.180 0.000 0.278 31 G C -1.719 173.125 174.900 -0.094 0.000 1.307 31 G CA -0.603 44.556 45.100 0.098 0.000 1.016 31 G HN 0.012 nan 8.290 nan 0.000 0.503 32 P HA -0.054 nan 4.420 nan 0.000 0.226 32 P C 0.941 178.177 177.300 -0.107 0.000 1.153 32 P CA 0.613 63.600 63.100 -0.188 0.000 0.777 32 P CB 0.258 31.860 31.700 -0.163 0.000 0.794 33 N N -0.668 117.989 118.700 -0.072 0.000 2.457 33 N HA -0.011 4.837 4.740 0.180 0.000 0.180 33 N C 1.155 176.631 175.510 -0.057 0.000 1.050 33 N CA 0.611 53.627 53.050 -0.056 0.000 0.906 33 N CB -0.012 38.450 38.487 -0.043 0.000 0.968 33 N HN 0.280 nan 8.380 nan 0.000 0.445 34 N N -0.007 118.656 118.700 -0.063 0.000 2.683 34 N HA 0.195 5.043 4.740 0.180 0.000 0.135 34 N C 1.028 176.498 175.510 -0.066 0.000 1.546 34 N CA -0.199 52.814 53.050 -0.062 0.000 1.140 34 N CB 0.348 38.796 38.487 -0.065 0.000 1.077 34 N HN -0.071 nan 8.380 nan 0.000 0.390 35 R N 1.479 121.946 120.500 -0.055 0.000 2.276 35 R HA 0.171 4.619 4.340 0.180 0.000 0.196 35 R C 0.017 176.271 176.300 -0.076 0.000 0.961 35 R CA 0.005 56.075 56.100 -0.050 0.000 1.024 35 R CB 0.189 30.485 30.300 -0.008 0.000 0.940 35 R HN 0.330 nan 8.270 nan 0.000 0.480 36 K N 1.815 122.141 120.400 -0.123 0.000 3.540 36 K HA -0.186 4.242 4.320 0.180 0.000 0.274 36 K C -0.859 175.668 176.600 -0.122 0.000 0.890 36 K CA 0.221 56.356 56.287 -0.253 0.000 0.701 36 K CB -1.091 31.237 32.500 -0.287 0.000 1.523 36 K HN 0.256 nan 8.250 nan 0.000 0.450 37 I N 1.515 122.086 120.570 0.002 0.000 2.471 37 I HA 0.026 4.304 4.170 0.180 0.000 0.286 37 I C 0.707 176.953 176.117 0.214 0.000 1.079 37 I CA 0.371 61.694 61.300 0.040 0.000 1.398 37 I CB 1.325 39.297 38.000 -0.046 0.000 1.403 37 I HN 0.174 nan 8.210 nan 0.000 0.530 38 T N 6.600 121.238 114.554 0.140 0.000 2.906 38 T HA 0.349 4.807 4.350 0.180 0.000 0.295 38 T C -0.607 174.144 174.700 0.084 0.000 1.061 38 T CA -0.606 61.600 62.100 0.176 0.000 1.000 38 T CB 1.782 70.751 68.868 0.168 0.000 1.103 38 T HN 0.221 nan 8.240 nan 0.000 0.486 39 L N 3.011 124.277 121.223 0.072 0.000 2.462 39 L HA 0.334 4.782 4.340 0.180 0.000 0.272 39 L C 0.693 177.596 176.870 0.054 0.000 1.166 39 L CA 0.327 55.200 54.840 0.055 0.000 0.880 39 L CB 0.463 42.548 42.059 0.044 0.000 1.142 39 L HN 0.709 nan 8.230 nan 0.000 0.473 40 S N 4.170 119.903 115.700 0.056 0.000 2.546 40 S HA 0.375 4.953 4.470 0.180 0.000 0.290 40 S C 1.235 175.863 174.600 0.046 0.000 1.290 40 S CA 0.510 58.742 58.200 0.054 0.000 1.069 40 S CB -0.298 62.941 63.200 0.065 0.000 0.846 40 S HN 1.551 nan 8.310 nan 0.000 0.495 41 G N 3.036 111.860 108.800 0.040 0.000 2.159 41 G HA2 -0.234 3.834 3.960 0.180 0.000 0.256 41 G HA3 -0.234 3.834 3.960 0.180 0.000 0.256 41 G C 0.212 175.132 174.900 0.032 0.000 0.977 41 G CA 0.596 45.717 45.100 0.034 0.000 0.652 41 G HN 1.465 nan 8.290 nan 0.000 0.531 42 T N -2.407 112.169 114.554 0.037 0.000 2.950 42 T HA 0.599 5.057 4.350 0.180 0.000 0.288 42 T C -0.649 174.077 174.700 0.043 0.000 1.035 42 T CA -0.215 61.907 62.100 0.037 0.000 1.028 42 T CB 2.293 71.183 68.868 0.036 0.000 1.109 42 T HN -0.016 nan 8.240 nan 0.000 0.514 43 D N 2.158 122.583 120.400 0.042 0.000 2.468 43 D HA 0.353 5.101 4.640 0.180 0.000 0.218 43 D C -0.080 176.261 176.300 0.069 0.000 1.155 43 D CA -0.098 53.932 54.000 0.049 0.000 0.924 43 D CB -0.196 40.628 40.800 0.040 0.000 1.029 43 D HN 0.544 nan 8.370 nan 0.000 0.515 44 N N 1.278 120.038 118.700 0.100 0.000 2.714 44 N HA -0.143 4.705 4.740 0.180 0.000 0.250 44 N C 0.307 175.885 175.510 0.113 0.000 1.117 44 N CA 0.984 54.144 53.050 0.183 0.000 0.719 44 N CB -1.181 37.416 38.487 0.184 0.000 1.081 44 N HN 0.540 nan 8.380 nan 0.000 0.557 45 G N -0.532 108.301 108.800 0.055 0.000 2.442 45 G HA2 0.322 4.390 3.960 0.180 0.000 0.249 45 G HA3 0.322 4.390 3.960 0.180 0.000 0.249 45 G C 0.552 175.414 174.900 -0.064 0.000 1.263 45 G CA -0.118 44.978 45.100 -0.007 0.000 0.846 45 G HN 0.437 nan 8.290 nan 0.000 0.555 46 c N 2.076 120.607 118.600 -0.114 0.000 2.629 46 c HA 0.229 4.907 4.570 0.180 0.000 0.410 46 c C 1.038 175.138 174.090 0.018 0.000 1.339 46 c CA -0.636 55.632 56.329 -0.101 0.000 1.810 46 c CB -0.493 41.935 42.510 -0.136 0.000 2.549 46 c HN 0.624 nan 8.230 nan 0.000 0.589 47 K N 3.996 124.461 120.400 0.110 0.000 2.412 47 K HA 0.080 4.508 4.320 0.180 0.000 0.281 47 K C -1.582 175.117 176.600 0.164 0.000 1.027 47 K CA -0.612 55.746 56.287 0.120 0.000 0.989 47 K CB 0.549 33.108 32.500 0.098 0.000 0.935 47 K HN 0.414 nan 8.250 nan 0.000 0.475 48 P HA -0.147 nan 4.420 nan 0.000 0.218 48 P C -0.125 177.264 177.300 0.149 0.000 1.148 48 P CA 0.824 63.973 63.100 0.082 0.000 0.822 48 P CB 0.360 32.087 31.700 0.046 0.000 0.784 49 V N -1.250 118.747 119.914 0.140 0.000 2.932 49 V HA 0.595 4.823 4.120 0.180 0.000 0.307 49 V C -1.852 174.263 176.094 0.034 0.000 1.147 49 V CA -0.778 61.591 62.300 0.116 0.000 0.951 49 V CB 2.288 34.157 31.823 0.076 0.000 1.031 49 V HN -0.134 nan 8.190 nan 0.000 0.426 50 N N 2.343 120.999 118.700 -0.073 0.000 2.519 50 N HA 0.529 5.377 4.740 0.180 0.000 0.291 50 N C -1.219 174.077 175.510 -0.357 0.000 1.107 50 N CA -0.268 52.632 53.050 -0.249 0.000 0.904 50 N CB 2.163 40.389 38.487 -0.436 0.000 1.500 50 N HN 0.662 nan 8.380 nan 0.000 0.510 51 T N 3.367 117.723 114.554 -0.329 0.000 2.767 51 T HA 0.386 4.844 4.350 0.180 0.000 0.288 51 T C -0.648 173.709 174.700 -0.572 0.000 0.963 51 T CA 0.052 61.914 62.100 -0.397 0.000 1.019 51 T CB 0.003 68.587 68.868 -0.474 0.000 0.923 51 T HN 0.240 nan 8.240 nan 0.000 0.468 52 F N 2.890 122.697 119.950 -0.239 0.000 2.410 52 F HA 0.470 5.098 4.527 0.168 0.000 0.349 52 F C 0.603 176.281 175.800 -0.204 0.000 1.117 52 F CA -1.148 56.715 58.000 -0.228 0.000 1.104 52 F CB 0.511 39.407 39.000 -0.174 0.000 1.122 52 F HN 0.381 nan 8.300 nan 0.000 0.483 53 I N 4.756 125.293 120.570 -0.054 0.000 2.416 53 I HA 0.093 4.371 4.170 0.180 0.000 0.288 53 I C 0.008 176.176 176.117 0.084 0.000 1.051 53 I CA -0.200 61.093 61.300 -0.012 0.000 1.375 53 I CB 0.681 38.631 38.000 -0.084 0.000 1.407 53 I HN 0.429 nan 8.210 nan 0.000 0.516 54 L N 7.518 128.813 121.223 0.120 0.000 2.480 54 L HA 0.536 4.984 4.340 0.180 0.000 0.243 54 L C 0.341 177.297 176.870 0.143 0.000 1.315 54 L CA -0.104 54.795 54.840 0.099 0.000 1.231 54 L CB -0.825 41.274 42.059 0.066 0.000 1.444 54 L HN 0.750 nan 8.230 nan 0.000 0.409 55 A N 0.963 123.881 122.820 0.164 0.000 2.610 55 A HA 0.599 5.027 4.320 0.180 0.000 0.291 55 A C -0.837 176.843 177.584 0.159 0.000 1.086 55 A CA -0.896 51.263 52.037 0.202 0.000 0.677 55 A CB 1.378 20.625 19.000 0.412 0.000 1.278 55 A HN 0.362 nan 8.150 nan 0.000 0.414 56 N N 0.874 119.663 118.700 0.149 0.000 2.445 56 N HA 0.143 4.991 4.740 0.180 0.000 0.264 56 N C 0.894 176.505 175.510 0.168 0.000 1.227 56 N CA 0.109 53.237 53.050 0.130 0.000 0.963 56 N CB 0.896 39.444 38.487 0.102 0.000 1.188 56 N HN 0.838 nan 8.380 nan 0.000 0.491 57 K N 0.555 121.057 120.400 0.169 0.000 2.147 57 K HA -0.165 4.263 4.320 0.180 0.000 0.205 57 K C 1.753 178.485 176.600 0.219 0.000 1.049 57 K CA 0.954 57.379 56.287 0.230 0.000 0.936 57 K CB 0.085 32.743 32.500 0.262 0.000 0.722 57 K HN 0.408 nan 8.250 nan 0.000 0.446 58 R N 0.779 121.380 120.500 0.168 0.000 2.073 58 R HA -0.113 4.335 4.340 0.180 0.000 0.234 58 R C 2.342 178.713 176.300 0.119 0.000 1.134 58 R CA 1.182 57.356 56.100 0.123 0.000 0.952 58 R CB -0.247 30.110 30.300 0.096 0.000 0.850 58 R HN 0.281 nan 8.270 nan 0.000 0.433 59 L N 0.957 122.272 121.223 0.155 0.000 2.056 59 L HA -0.056 4.392 4.340 0.180 0.000 0.207 59 L C 2.017 179.046 176.870 0.264 0.000 1.078 59 L CA 1.571 56.530 54.840 0.198 0.000 0.749 59 L CB -0.269 41.926 42.059 0.225 0.000 0.901 59 L HN 0.236 nan 8.230 nan 0.000 0.433 60 I N -0.441 120.279 120.570 0.251 0.000 2.226 60 I HA -0.328 3.950 4.170 0.180 0.000 0.245 60 I C 2.519 178.700 176.117 0.107 0.000 1.100 60 I CA 1.477 62.871 61.300 0.157 0.000 1.374 60 I CB -0.440 37.661 38.000 0.168 0.000 1.057 60 I HN 0.297 nan 8.210 nan 0.000 0.413 61 K N 0.852 121.316 120.400 0.107 0.000 2.152 61 K HA -0.223 4.205 4.320 0.180 0.000 0.206 61 K C 2.102 178.678 176.600 -0.041 0.000 1.048 61 K CA 1.988 58.275 56.287 -0.001 0.000 0.933 61 K CB -0.169 32.296 32.500 -0.058 0.000 0.721 61 K HN 0.483 nan 8.250 nan 0.000 0.447 62 T N -1.915 112.650 114.554 0.018 0.000 2.929 62 T HA -0.074 4.384 4.350 0.180 0.000 0.271 62 T C 1.801 176.521 174.700 0.034 0.000 1.085 62 T CA 1.172 63.281 62.100 0.016 0.000 1.125 62 T CB -0.353 68.547 68.868 0.052 0.000 0.874 62 T HN 0.007 nan 8.240 nan 0.000 0.494 63 V N 0.857 120.809 119.914 0.062 0.000 2.594 63 V HA -0.145 4.083 4.120 0.180 0.000 0.253 63 V C 2.882 178.973 176.094 -0.004 0.000 1.069 63 V CA 1.255 63.588 62.300 0.056 0.000 1.082 63 V CB -0.985 30.865 31.823 0.046 0.000 0.680 63 V HN 0.681 nan 8.190 nan 0.000 0.469 64 c N 0.105 118.677 118.600 -0.048 0.000 2.472 64 c HA 0.314 4.992 4.570 0.180 0.000 0.278 64 c C 1.890 175.936 174.090 -0.073 0.000 1.447 64 c CA 0.413 56.696 56.329 -0.077 0.000 1.773 64 c CB -1.555 40.878 42.510 -0.128 0.000 1.793 64 c HN 0.698 nan 8.230 nan 0.000 0.544 65 G N 0.583 109.348 108.800 -0.059 0.000 3.054 65 G HA2 0.216 4.284 3.960 0.180 0.000 0.201 65 G HA3 0.216 4.284 3.960 0.180 0.000 0.201 65 G C 1.101 175.987 174.900 -0.023 0.000 1.694 65 G CA 0.050 45.118 45.100 -0.053 0.000 0.742 65 G HN 0.332 nan 8.290 nan 0.000 0.790 66 R N 0.158 120.647 120.500 -0.018 0.000 2.152 66 R HA 0.220 4.668 4.340 0.180 0.000 0.232 66 R C 1.724 178.035 176.300 0.018 0.000 1.117 66 R CA 1.606 57.705 56.100 -0.003 0.000 0.981 66 R CB -0.224 30.073 30.300 -0.006 0.000 0.870 66 R HN 0.286 nan 8.270 nan 0.000 0.451 67 A N 0.975 123.817 122.820 0.037 0.000 2.423 67 A HA 0.398 4.826 4.320 0.180 0.000 0.246 67 A C 0.473 178.115 177.584 0.095 0.000 1.278 67 A CA 0.087 52.168 52.037 0.074 0.000 0.903 67 A CB 0.330 19.394 19.000 0.107 0.000 0.997 67 A HN 0.479 nan 8.150 nan 0.000 0.510 68 G N -0.867 107.967 108.800 0.057 0.000 2.658 68 G HA2 0.548 4.616 3.960 0.180 0.000 0.292 68 G HA3 0.548 4.616 3.960 0.180 0.000 0.292 68 G C -0.544 174.369 174.900 0.021 0.000 1.320 68 G CA 0.124 45.255 45.100 0.051 0.000 0.933 68 G HN 0.706 nan 8.290 nan 0.000 0.476 69 S N -0.198 115.507 115.700 0.010 0.000 2.599 69 S HA 0.822 5.400 4.470 0.180 0.000 0.287 69 S C -3.206 171.381 174.600 -0.022 0.000 1.105 69 S CA -1.471 56.723 58.200 -0.010 0.000 0.899 69 S CB 2.436 65.626 63.200 -0.017 0.000 1.100 69 S HN 0.355 nan 8.310 nan 0.000 0.482 70 P HA 0.321 nan 4.420 nan 0.000 0.276 70 P C -1.229 176.046 177.300 -0.041 0.000 1.230 70 P CA -0.160 62.920 63.100 -0.033 0.000 0.776 70 P CB 0.314 31.996 31.700 -0.030 0.000 0.888 71 Q N 2.441 122.210 119.800 -0.051 0.000 2.695 71 Q HA 0.439 4.887 4.340 0.180 0.000 0.246 71 Q C 0.504 176.462 176.000 -0.070 0.000 0.961 71 Q CA -0.217 55.549 55.803 -0.061 0.000 0.708 71 Q CB 0.282 28.978 28.738 -0.070 0.000 1.282 71 Q HN 0.743 nan 8.270 nan 0.000 0.482 72 G N 3.727 112.493 108.800 -0.056 0.000 2.591 72 G HA2 -0.418 3.650 3.960 0.180 0.000 0.298 72 G HA3 -0.418 3.650 3.960 0.180 0.000 0.298 72 G C 0.306 175.174 174.900 -0.053 0.000 1.195 72 G CA 0.529 45.596 45.100 -0.055 0.000 0.989 72 G HN 0.810 nan 8.290 nan 0.000 0.551 73 N N 0.885 119.548 118.700 -0.061 0.000 2.314 73 N HA 0.255 5.103 4.740 0.180 0.000 0.200 73 N C 0.901 176.375 175.510 -0.059 0.000 1.135 73 N CA 0.587 53.606 53.050 -0.052 0.000 0.835 73 N CB 0.014 38.474 38.487 -0.045 0.000 0.989 73 N HN 0.685 nan 8.380 nan 0.000 0.478 74 M N -0.005 119.548 119.600 -0.079 0.000 2.823 74 M HA 0.494 5.082 4.480 0.180 0.000 0.282 74 M C -0.343 175.918 176.300 -0.066 0.000 1.177 74 M CA -1.267 53.984 55.300 -0.081 0.000 0.871 74 M CB 2.227 34.745 32.600 -0.138 0.000 1.595 74 M HN -0.062 nan 8.290 nan 0.000 0.524 75 V N -1.038 118.840 119.914 -0.060 0.000 2.962 75 V HA 0.729 4.957 4.120 0.180 0.000 0.313 75 V C -1.157 174.919 176.094 -0.032 0.000 1.099 75 V CA -0.954 61.321 62.300 -0.041 0.000 0.971 75 V CB 2.006 33.810 31.823 -0.032 0.000 1.028 75 V HN 0.926 nan 8.190 nan 0.000 0.430 76 R N 2.134 122.628 120.500 -0.010 0.000 2.534 76 R HA 0.638 5.086 4.340 0.180 0.000 0.301 76 R C 0.157 176.505 176.300 0.081 0.000 0.961 76 R CA 0.020 56.133 56.100 0.022 0.000 0.871 76 R CB 1.992 32.283 30.300 -0.015 0.000 1.170 76 R HN 1.184 nan 8.270 nan 0.000 0.446 77 S N 2.953 118.755 115.700 0.171 0.000 2.560 77 S HA 0.024 4.602 4.470 0.180 0.000 0.284 77 S C 0.550 175.330 174.600 0.300 0.000 1.327 77 S CA -0.540 57.825 58.200 0.273 0.000 1.055 77 S CB 0.903 64.370 63.200 0.445 0.000 0.868 77 S HN 0.693 nan 8.310 nan 0.000 0.506 78 N N 1.824 120.665 118.700 0.234 0.000 2.331 78 N HA 0.010 4.858 4.740 0.180 0.000 0.180 78 N C 0.287 175.976 175.510 0.298 0.000 1.019 78 N CA 0.909 54.074 53.050 0.192 0.000 0.881 78 N CB -0.175 38.380 38.487 0.113 0.000 0.972 78 N HN 0.726 nan 8.380 nan 0.000 0.435 79 Q N -0.163 119.802 119.800 0.276 0.000 2.399 79 Q HA 0.436 4.884 4.340 0.180 0.000 0.276 79 Q C -2.519 173.520 176.000 0.065 0.000 1.098 79 Q CA -1.991 53.905 55.803 0.155 0.000 0.827 79 Q CB 2.673 31.404 28.738 -0.012 0.000 1.386 79 Q HN 0.047 nan 8.270 nan 0.000 0.443 80 P HA 0.237 nan 4.420 nan 0.000 0.276 80 P C -1.158 176.089 177.300 -0.090 0.000 1.252 80 P CA -0.085 62.855 63.100 -0.268 0.000 0.802 80 P CB 0.663 32.054 31.700 -0.515 0.000 1.035 81 F N 0.173 120.082 119.950 -0.069 0.000 2.561 81 F HA 0.440 5.013 4.527 0.077 0.000 0.321 81 F C -1.940 173.853 175.800 -0.013 0.000 1.065 81 F CA -2.368 55.626 58.000 -0.010 0.000 0.934 81 F CB 1.801 40.829 39.000 0.046 0.000 1.215 81 F HN 0.145 nan 8.300 nan 0.000 0.471 82 P HA 0.310 nan 4.420 nan 0.000 0.276 82 P C -1.184 176.197 177.300 0.134 0.000 1.230 82 P CA -0.141 63.023 63.100 0.105 0.000 0.776 82 P CB 1.443 33.178 31.700 0.059 0.000 0.888 83 V N 0.912 120.881 119.914 0.091 0.000 3.078 83 V HA 0.626 4.854 4.120 0.180 0.000 0.311 83 V C -0.878 175.249 176.094 0.055 0.000 1.138 83 V CA -1.074 61.266 62.300 0.067 0.000 1.007 83 V CB 2.233 34.084 31.823 0.046 0.000 1.045 83 V HN 0.194 nan 8.190 nan 0.000 0.432 84 V N 2.862 122.815 119.914 0.065 0.000 2.378 84 V HA 0.471 4.699 4.120 0.180 0.000 0.288 84 V C 0.070 176.211 176.094 0.078 0.000 1.016 84 V CA -0.520 61.825 62.300 0.075 0.000 0.840 84 V CB 1.393 33.261 31.823 0.075 0.000 0.994 84 V HN 1.001 nan 8.190 nan 0.000 0.431 85 K N 4.290 124.721 120.400 0.052 0.000 2.248 85 K HA 0.411 4.839 4.320 0.180 0.000 0.281 85 K C -0.922 175.713 176.600 0.058 0.000 1.054 85 K CA -0.413 55.894 56.287 0.033 0.000 0.903 85 K CB 0.709 33.235 32.500 0.044 0.000 1.077 85 K HN 0.721 nan 8.250 nan 0.000 0.474 86 c N 4.729 123.348 118.600 0.031 0.000 2.265 86 c HA 0.395 5.073 4.570 0.180 0.000 0.332 86 c C -0.146 174.066 174.090 0.203 0.000 1.248 86 c CA -0.938 55.428 56.329 0.061 0.000 1.727 86 c CB -0.023 42.381 42.510 -0.176 0.000 2.348 86 c HN 0.472 nan 8.230 nan 0.000 0.519 87 V N 5.133 125.226 119.914 0.298 0.000 2.459 87 V HA 0.307 4.535 4.120 0.180 0.000 0.295 87 V C 0.063 176.297 176.094 0.233 0.000 1.029 87 V CA -0.607 61.846 62.300 0.254 0.000 0.874 87 V CB 1.580 33.476 31.823 0.121 0.000 0.985 87 V HN 0.704 nan 8.190 nan 0.000 0.438 88 L N 4.746 126.008 121.223 0.064 0.000 2.513 88 L HA 0.190 4.638 4.340 0.180 0.000 0.272 88 L C 1.096 177.846 176.870 -0.199 0.000 1.187 88 L CA 0.894 55.532 54.840 -0.337 0.000 0.895 88 L CB 0.194 42.086 42.059 -0.277 0.000 1.147 88 L HN 0.626 nan 8.230 nan 0.000 0.483 89 N N 2.286 120.838 118.700 -0.246 0.000 2.482 89 N HA 0.107 4.955 4.740 0.180 0.000 0.179 89 N C -0.335 175.101 175.510 -0.124 0.000 1.039 89 N CA 0.263 53.238 53.050 -0.126 0.000 0.884 89 N CB 0.102 38.540 38.487 -0.082 0.000 1.113 89 N HN 0.625 nan 8.380 nan 0.000 0.440 90 N N -0.943 117.653 118.700 -0.173 0.000 2.859 90 N HA 0.483 5.331 4.740 0.180 0.000 0.250 90 N C -1.411 174.016 175.510 -0.139 0.000 1.341 90 N CA 0.458 53.434 53.050 -0.122 0.000 0.881 90 N CB 1.621 40.063 38.487 -0.074 0.000 1.516 90 N HN 0.205 nan 8.380 nan 0.000 0.503 91 G N 1.073 109.815 108.800 -0.097 0.000 2.770 91 G HA2 -0.044 4.024 3.960 0.180 0.000 0.686 91 G HA3 -0.044 4.024 3.960 0.180 0.000 0.686 91 G C -0.189 174.667 174.900 -0.073 0.000 1.180 91 G CA -0.155 44.909 45.100 -0.060 0.000 0.767 91 G HN 0.542 nan 8.290 nan 0.000 0.646 92 E N 0.215 120.391 120.200 -0.041 0.000 2.175 92 E HA 0.134 4.592 4.350 0.180 0.000 0.195 92 E C 1.164 177.747 176.600 -0.029 0.000 0.934 92 E CA 0.479 56.856 56.400 -0.037 0.000 0.870 92 E CB 0.521 30.203 29.700 -0.029 0.000 0.838 92 E HN 0.525 nan 8.360 nan 0.000 0.474 93 R N 0.286 120.798 120.500 0.020 0.000 2.808 93 R HA 0.323 4.771 4.340 0.180 0.000 0.272 93 R C -0.716 175.604 176.300 0.034 0.000 0.995 93 R CA -0.825 55.281 56.100 0.010 0.000 0.917 93 R CB 1.442 31.788 30.300 0.077 0.000 1.217 93 R HN 0.133 nan 8.270 nan 0.000 0.471 94 H N 2.389 121.504 119.070 0.075 0.000 3.038 94 H HA -0.015 4.648 4.556 0.179 0.000 0.338 94 H C -1.559 173.747 175.328 -0.036 0.000 1.041 94 H CA -0.335 55.724 56.048 0.019 0.000 1.394 94 H CB 0.493 30.259 29.762 0.007 0.000 1.357 94 H HN 0.347 nan 8.280 nan 0.000 0.600 95 P HA 0.070 nan 4.420 nan 0.000 0.259 95 P C -0.149 176.998 177.300 -0.255 0.000 1.530 95 P CA 0.252 63.261 63.100 -0.153 0.000 1.022 95 P CB -0.059 31.473 31.700 -0.281 0.000 1.514 96 Y N -0.945 119.377 120.300 0.038 0.000 2.524 96 Y HA 0.154 4.812 4.550 0.180 0.000 0.266 96 Y C 1.175 177.047 175.900 -0.045 0.000 1.180 96 Y CA -0.652 57.446 58.100 -0.004 0.000 1.244 96 Y CB -0.590 37.856 38.460 -0.022 0.000 1.125 96 Y HN -0.021 nan 8.280 nan 0.000 0.524 97 c N 2.286 120.919 118.600 0.055 0.000 2.624 97 c HA 0.234 4.912 4.570 0.180 0.000 0.397 97 c C 0.481 174.565 174.090 -0.011 0.000 1.331 97 c CA -0.667 55.637 56.329 -0.041 0.000 1.716 97 c CB -1.329 41.185 42.510 0.008 0.000 2.452 97 c HN 0.393 nan 8.230 nan 0.000 0.586 98 E N 1.579 121.652 120.200 -0.213 0.000 2.222 98 E HA 0.574 5.032 4.350 0.180 0.000 0.267 98 E C -1.403 174.984 176.600 -0.354 0.000 0.884 98 E CA -0.428 55.904 56.400 -0.113 0.000 0.764 98 E CB 1.874 31.548 29.700 -0.044 0.000 1.169 98 E HN 0.653 nan 8.360 nan 0.000 0.413 99 Y N 0.262 120.579 120.300 0.029 0.000 2.576 99 Y HA 0.425 5.085 4.550 0.185 0.000 0.346 99 Y C -0.125 175.792 175.900 0.027 0.000 1.018 99 Y CA -1.045 57.072 58.100 0.029 0.000 1.050 99 Y CB 2.006 40.492 38.460 0.044 0.000 1.280 99 Y HN 0.316 nan 8.280 nan 0.000 0.474 100 R N 0.672 121.288 120.500 0.192 0.000 2.393 100 R HA 0.687 5.135 4.340 0.180 0.000 0.310 100 R C -0.507 175.876 176.300 0.138 0.000 0.968 100 R CA -0.630 55.547 56.100 0.128 0.000 0.867 100 R CB 1.078 31.424 30.300 0.077 0.000 1.124 100 R HN 0.924 nan 8.270 nan 0.000 0.450 101 G N 1.615 110.475 108.800 0.100 0.000 2.356 101 G HA2 0.423 4.491 3.960 0.180 0.000 0.322 101 G HA3 0.423 4.491 3.960 0.180 0.000 0.322 101 G C -0.857 174.078 174.900 0.058 0.000 1.125 101 G CA -0.421 44.727 45.100 0.079 0.000 0.885 101 G HN 0.610 nan 8.290 nan 0.000 0.467 102 T N -0.694 113.893 114.554 0.056 0.000 2.879 102 T HA 0.561 5.019 4.350 0.180 0.000 0.290 102 T C -0.305 174.419 174.700 0.041 0.000 0.993 102 T CA -0.921 61.205 62.100 0.044 0.000 0.975 102 T CB 2.192 71.086 68.868 0.044 0.000 0.981 102 T HN 0.557 nan 8.240 nan 0.000 0.439 103 R N 1.986 122.506 120.500 0.033 0.000 2.357 103 R HA 0.646 5.094 4.340 0.180 0.000 0.296 103 R C -0.268 176.051 176.300 0.032 0.000 1.052 103 R CA -0.187 55.932 56.100 0.031 0.000 0.988 103 R CB 0.685 30.997 30.300 0.021 0.000 1.025 103 R HN 0.995 nan 8.270 nan 0.000 0.469 104 S N 1.148 116.870 115.700 0.037 0.000 2.625 104 S HA 0.416 4.994 4.470 0.180 0.000 0.271 104 S C -1.051 173.570 174.600 0.035 0.000 1.161 104 S CA -0.895 57.325 58.200 0.034 0.000 0.820 104 S CB 2.036 65.261 63.200 0.041 0.000 1.137 104 S HN 0.434 nan 8.310 nan 0.000 0.470 105 T N 2.052 116.616 114.554 0.017 0.000 2.779 105 T HA 0.771 5.229 4.350 0.180 0.000 0.280 105 T C -0.409 174.281 174.700 -0.017 0.000 0.987 105 T CA -0.721 61.378 62.100 -0.002 0.000 0.966 105 T CB 0.572 69.418 68.868 -0.037 0.000 0.933 105 T HN 0.830 nan 8.240 nan 0.000 0.442 106 R N 1.495 121.994 120.500 -0.003 0.000 2.680 106 R HA 0.447 4.895 4.340 0.180 0.000 0.269 106 R C -1.623 174.681 176.300 0.007 0.000 1.026 106 R CA -1.064 55.036 56.100 0.001 0.000 0.889 106 R CB 0.836 31.195 30.300 0.099 0.000 1.241 106 R HN 0.428 nan 8.270 nan 0.000 0.463 107 Y N 2.449 122.833 120.300 0.139 0.000 2.511 107 Y HA 0.198 4.856 4.550 0.179 0.000 0.332 107 Y C 0.965 176.940 175.900 0.125 0.000 1.177 107 Y CA -0.298 57.891 58.100 0.147 0.000 1.422 107 Y CB 0.676 39.192 38.460 0.094 0.000 1.271 107 Y HN 0.450 nan 8.280 nan 0.000 0.550 108 I N 0.820 121.549 120.570 0.264 0.000 2.392 108 I HA 0.678 4.956 4.170 0.180 0.000 0.295 108 I C -1.152 174.979 176.117 0.024 0.000 0.985 108 I CA -1.001 60.371 61.300 0.120 0.000 1.221 108 I CB 1.459 39.515 38.000 0.094 0.000 1.366 108 I HN 0.185 nan 8.210 nan 0.000 0.467 109 V N 7.057 126.897 119.914 -0.123 0.000 2.417 109 V HA 0.529 4.757 4.120 0.180 0.000 0.291 109 V C 0.108 176.090 176.094 -0.186 0.000 1.024 109 V CA -0.412 61.819 62.300 -0.114 0.000 0.861 109 V CB 1.453 33.240 31.823 -0.060 0.000 0.985 109 V HN 0.611 nan 8.190 nan 0.000 0.436 110 L N 3.749 124.915 121.223 -0.094 0.000 2.333 110 L HA 0.670 5.118 4.340 0.180 0.000 0.263 110 L C -0.366 176.495 176.870 -0.015 0.000 1.014 110 L CA -0.892 53.914 54.840 -0.057 0.000 0.820 110 L CB 2.341 44.358 42.059 -0.069 0.000 1.352 110 L HN 0.475 nan 8.230 nan 0.000 0.421 111 K N 0.573 121.014 120.400 0.067 0.000 2.159 111 K HA 0.624 5.052 4.320 0.180 0.000 0.266 111 K C -1.452 175.140 176.600 -0.014 0.000 0.975 111 K CA -0.391 55.918 56.287 0.038 0.000 0.865 111 K CB 1.389 33.934 32.500 0.075 0.000 1.087 111 K HN 0.625 nan 8.250 nan 0.000 0.446 112 c N 2.463 121.047 118.600 -0.028 0.000 2.529 112 c HA 0.524 5.202 4.570 0.180 0.000 0.329 112 c C -0.716 173.381 174.090 0.012 0.000 1.194 112 c CA -0.695 55.615 56.329 -0.031 0.000 1.779 112 c CB 1.195 43.671 42.510 -0.057 0.000 2.322 112 c HN 0.864 nan 8.230 nan 0.000 0.500 113 E N 0.934 121.163 120.200 0.049 0.000 2.241 113 E HA 0.370 4.828 4.350 0.180 0.000 0.263 113 E C -0.212 176.470 176.600 0.137 0.000 0.882 113 E CA -0.004 56.442 56.400 0.077 0.000 0.769 113 E CB 0.513 30.249 29.700 0.060 0.000 1.185 113 E HN 0.570 nan 8.360 nan 0.000 0.415 114 E N 3.146 123.419 120.200 0.123 0.000 2.722 114 E HA -0.272 4.186 4.350 0.180 0.000 0.265 114 E C 0.598 177.245 176.600 0.079 0.000 1.081 114 E CA 1.360 57.851 56.400 0.152 0.000 0.781 114 E CB -1.650 28.188 29.700 0.230 0.000 1.372 114 E HN 1.110 nan 8.360 nan 0.000 0.423 115 G N -1.761 107.008 108.800 -0.050 0.000 2.175 115 G HA2 -0.300 3.768 3.960 0.180 0.000 0.244 115 G HA3 -0.300 3.768 3.960 0.180 0.000 0.244 115 G C -0.199 174.435 174.900 -0.443 0.000 0.982 115 G CA 0.217 45.155 45.100 -0.269 0.000 0.641 115 G HN 0.122 nan 8.290 nan 0.000 0.527 116 W N 1.811 122.997 121.300 -0.190 0.000 2.520 116 W HA 0.605 5.374 4.660 0.181 0.000 0.323 116 W C -1.988 174.401 176.519 -0.217 0.000 1.062 116 W CA -2.651 54.528 57.345 -0.277 0.000 1.215 116 W CB 1.393 30.598 29.460 -0.425 0.000 1.340 116 W HN -0.075 nan 8.180 nan 0.000 0.516 117 P HA 0.042 nan 4.420 nan 0.000 0.276 117 P C 0.239 177.303 177.300 -0.393 0.000 1.235 117 P CA 0.151 62.998 63.100 -0.420 0.000 0.772 117 P CB 1.504 32.665 31.700 -0.899 0.000 0.871 118 V N -0.354 119.429 119.914 -0.218 0.000 3.398 118 V HA 0.376 4.604 4.120 0.180 0.000 0.298 118 V C 0.082 176.358 176.094 0.304 0.000 1.496 118 V CA 0.216 62.569 62.300 0.089 0.000 1.044 118 V CB -1.016 30.876 31.823 0.115 0.000 0.880 118 V HN 0.647 nan 8.190 nan 0.000 0.443 119 H N -0.174 118.980 119.070 0.140 0.000 3.086 119 H HA 0.561 5.226 4.556 0.182 0.000 0.353 119 H C -2.101 173.409 175.328 0.303 0.000 1.134 119 H CA -0.644 55.577 56.048 0.287 0.000 1.248 119 H CB 1.807 31.653 29.762 0.141 0.000 1.878 119 H HN 0.257 nan 8.280 nan 0.000 0.527 120 Y N 4.445 124.481 120.300 -0.441 0.000 2.328 120 Y HA 0.327 4.982 4.550 0.174 0.000 0.337 120 Y C -0.765 174.664 175.900 -0.786 0.000 1.008 120 Y CA -0.804 56.946 58.100 -0.584 0.000 1.129 120 Y CB 0.652 38.447 38.460 -1.109 0.000 1.185 120 Y HN 0.829 nan 8.280 nan 0.000 0.476 121 H N 5.755 124.181 119.070 -1.074 0.000 2.911 121 H HA 0.226 4.889 4.556 0.177 0.000 0.273 121 H C -0.483 174.498 175.328 -0.579 0.000 1.157 121 H CA -0.318 55.374 56.048 -0.594 0.000 1.402 121 H CB 0.157 29.741 29.762 -0.297 0.000 1.463 121 H HN 0.662 nan 8.280 nan 0.000 0.475 122 E N 3.139 123.104 120.200 -0.392 0.000 2.392 122 E HA 0.030 4.488 4.350 0.180 0.000 0.259 122 E C -0.067 176.365 176.600 -0.280 0.000 1.108 122 E CA -0.441 55.867 56.400 -0.155 0.000 0.916 122 E CB 0.697 30.400 29.700 0.006 0.000 0.989 122 E HN 0.662 nan 8.360 nan 0.000 0.432 123 D N 1.438 121.765 120.400 -0.120 0.000 2.400 123 D HA -0.058 4.690 4.640 0.180 0.000 0.238 123 D C 1.047 177.294 176.300 -0.089 0.000 1.157 123 D CA 0.246 54.184 54.000 -0.103 0.000 0.889 123 D CB 0.750 41.537 40.800 -0.022 0.000 1.199 123 D HN 0.510 nan 8.370 nan 0.000 0.436 124 E N 0.299 120.455 120.200 -0.074 0.000 2.072 124 E HA -0.067 4.391 4.350 0.180 0.000 0.191 124 E C -0.104 176.489 176.600 -0.012 0.000 0.985 124 E CA 0.699 57.076 56.400 -0.039 0.000 0.801 124 E CB 0.411 30.099 29.700 -0.020 0.000 0.750 124 E HN 0.143 nan 8.360 nan 0.000 0.452 125 V N 2.202 122.114 119.914 -0.004 0.000 2.417 125 V HA 0.314 4.543 4.120 0.180 0.000 0.291 125 V C -0.254 175.848 176.094 0.013 0.000 1.024 125 V CA -0.753 61.551 62.300 0.007 0.000 0.861 125 V CB 1.490 33.318 31.823 0.009 0.000 0.985 125 V HN 0.205 nan 8.190 nan 0.000 0.436 126 N N 0.000 118.712 118.700 0.020 0.000 1.763 126 N HA 0.000 4.848 4.740 0.180 0.000 0.220 126 N CA 0.000 53.068 53.050 0.030 0.000 0.885 126 N CB 0.000 38.511 38.487 0.041 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667