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 2oiw_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXFTTVITP RVSETDGVGH INNTTVPVWF EAGRHEIFKL FTPDLSFKRW DATA SEQUENCE RXVIIRXEVD YVNQXYYGQD VTVYTGIERI GNTSLTIYEE IHQNGVVCAK DATA SEQUENCE GRSVYVNFNF DTGRPEPIPD DIRVKLREHV WQP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.401 175.510 -0.182 0.000 1.280 -1 N CA 0.000 52.946 53.050 -0.174 0.000 0.885 -1 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 3 T N 1.369 115.957 114.554 0.058 0.000 2.812 3 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 3 T C -0.868 173.741 174.700 -0.151 0.000 0.990 3 T CA -0.659 61.348 62.100 -0.155 0.000 0.960 3 T CB 1.663 70.436 68.868 -0.159 0.000 0.948 3 T HN 0.548 nan 8.240 nan 0.000 0.438 4 T N 2.820 117.236 114.554 -0.229 0.000 2.906 4 T HA 0.389 4.739 4.350 -0.000 0.000 0.302 4 T C -0.026 174.528 174.700 -0.244 0.000 1.002 4 T CA -0.530 61.461 62.100 -0.183 0.000 0.988 4 T CB 0.937 69.727 68.868 -0.130 0.000 0.972 4 T HN 0.351 nan 8.240 nan 0.000 0.447 5 V N 5.189 124.974 119.914 -0.216 0.000 2.530 5 V HA 0.489 4.609 4.120 -0.000 0.000 0.282 5 V C 0.114 176.066 176.094 -0.236 0.000 1.048 5 V CA -0.431 61.735 62.300 -0.224 0.000 0.997 5 V CB 0.751 32.474 31.823 -0.165 0.000 0.987 5 V HN 0.773 nan 8.190 nan 0.000 0.477 6 I N 2.990 123.371 120.570 -0.315 0.000 2.647 6 I HA 0.344 4.514 4.170 -0.000 0.000 0.295 6 I C -0.042 175.878 176.117 -0.328 0.000 1.078 6 I CA -0.365 60.715 61.300 -0.367 0.000 1.048 6 I CB 2.566 40.177 38.000 -0.648 0.000 1.239 6 I HN 0.487 nan 8.210 nan 0.000 0.421 7 T N 6.487 120.921 114.554 -0.200 0.000 2.727 7 T HA 0.316 4.666 4.350 -0.000 0.000 0.298 7 T C -2.387 172.301 174.700 -0.019 0.000 0.942 7 T CA -1.127 60.911 62.100 -0.103 0.000 0.997 7 T CB 0.676 69.521 68.868 -0.038 0.000 0.917 7 T HN 0.230 nan 8.240 nan 0.000 0.487 8 P HA 0.266 nan 4.420 nan 0.000 0.269 8 P C -0.134 177.430 177.300 0.440 0.000 1.215 8 P CA -0.347 62.956 63.100 0.339 0.000 0.780 8 P CB 0.682 32.642 31.700 0.432 0.000 0.898 9 R N 0.854 121.591 120.500 0.395 0.000 2.778 9 R HA 0.337 4.677 4.340 -0.000 0.000 0.277 9 R C 1.153 177.412 176.300 -0.067 0.000 0.977 9 R CA -0.939 55.283 56.100 0.204 0.000 0.950 9 R CB 1.085 31.468 30.300 0.138 0.000 1.165 9 R HN 0.097 nan 8.270 nan 0.000 0.474 10 V N 0.916 120.560 119.914 -0.451 0.000 2.324 10 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 10 V C 2.161 178.123 176.094 -0.220 0.000 1.060 10 V CA 2.582 64.532 62.300 -0.583 0.000 1.042 10 V CB -0.560 30.948 31.823 -0.525 0.000 0.650 10 V HN 0.997 nan 8.190 nan 0.000 0.450 11 S N -0.187 115.441 115.700 -0.120 0.000 2.469 11 S HA -0.203 4.267 4.470 -0.000 0.000 0.238 11 S C 1.577 176.151 174.600 -0.043 0.000 0.998 11 S CA 1.512 59.674 58.200 -0.063 0.000 0.957 11 S CB -0.470 62.710 63.200 -0.034 0.000 0.764 11 S HN 0.766 nan 8.310 nan 0.000 0.514 12 E N 1.629 121.817 120.200 -0.020 0.000 2.478 12 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 12 E C 0.772 177.343 176.600 -0.049 0.000 1.045 12 E CA 0.551 56.927 56.400 -0.039 0.000 0.868 12 E CB 0.195 29.912 29.700 0.030 0.000 0.885 12 E HN 0.798 nan 8.360 nan 0.000 0.505 13 T N -0.182 114.363 114.554 -0.015 0.000 2.824 13 T HA 0.259 4.609 4.350 -0.000 0.000 0.277 13 T C -0.028 174.669 174.700 -0.005 0.000 0.975 13 T CA -0.896 61.214 62.100 0.018 0.000 0.966 13 T CB 1.418 70.307 68.868 0.036 0.000 1.054 13 T HN -0.065 nan 8.240 nan 0.000 0.533 14 D N -1.546 118.864 120.400 0.015 0.000 2.687 14 D HA 0.471 5.111 4.640 -0.000 0.000 0.264 14 D C 1.455 177.727 176.300 -0.047 0.000 1.091 14 D CA -0.560 53.429 54.000 -0.018 0.000 1.123 14 D CB 0.235 41.030 40.800 -0.008 0.000 1.407 14 D HN 0.640 nan 8.370 nan 0.000 0.591 15 G N -0.899 107.868 108.800 -0.055 0.000 2.501 15 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 15 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 15 G C 1.217 176.056 174.900 -0.102 0.000 1.114 15 G CA 0.821 45.883 45.100 -0.063 0.000 0.757 15 G HN 0.309 nan 8.290 nan 0.000 0.559 16 V N 0.372 120.176 119.914 -0.183 0.000 2.970 16 V HA 0.215 4.335 4.120 -0.000 0.000 0.260 16 V C 2.341 178.246 176.094 -0.316 0.000 1.100 16 V CA 1.351 63.460 62.300 -0.319 0.000 1.122 16 V CB -0.758 30.722 31.823 -0.571 0.000 0.721 16 V HN 0.770 nan 8.190 nan 0.000 0.483 17 G N 0.017 108.700 108.800 -0.195 0.000 2.176 17 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 17 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 17 G C 0.217 175.191 174.900 0.123 0.000 0.986 17 G CA 0.219 45.308 45.100 -0.018 0.000 0.643 17 G HN 0.818 nan 8.290 nan 0.000 0.522 18 H N -0.782 118.336 119.070 0.080 0.000 2.630 18 H HA 0.756 5.312 4.556 0.000 0.000 0.343 18 H C 0.239 175.535 175.328 -0.054 0.000 1.232 18 H CA -1.495 54.537 56.048 -0.027 0.000 1.294 18 H CB 1.308 30.971 29.762 -0.165 0.000 1.746 18 H HN -0.031 nan 8.280 nan 0.000 0.593 19 I N 2.270 122.883 120.570 0.072 0.000 2.752 19 I HA -0.146 4.024 4.170 -0.000 0.000 0.289 19 I C 1.019 177.082 176.117 -0.090 0.000 1.197 19 I CA 0.359 61.642 61.300 -0.029 0.000 1.432 19 I CB -0.324 37.616 38.000 -0.099 0.000 1.359 19 I HN 0.683 nan 8.210 nan 0.000 0.571 20 N N 5.064 123.713 118.700 -0.086 0.000 2.508 20 N HA -0.051 4.689 4.740 -0.000 0.000 0.264 20 N C 1.085 176.470 175.510 -0.208 0.000 1.216 20 N CA -0.125 52.863 53.050 -0.103 0.000 0.943 20 N CB 0.848 39.289 38.487 -0.077 0.000 1.113 20 N HN 0.645 nan 8.380 nan 0.000 0.447 21 N N 1.360 119.915 118.700 -0.241 0.000 2.205 21 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 21 N C 1.370 176.840 175.510 -0.066 0.000 1.015 21 N CA 2.352 55.247 53.050 -0.259 0.000 0.862 21 N CB -0.415 37.742 38.487 -0.551 0.000 0.986 21 N HN 0.644 nan 8.380 nan 0.000 0.429 22 T N -5.018 109.475 114.554 -0.102 0.000 3.072 22 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 22 T C 1.629 176.247 174.700 -0.137 0.000 1.127 22 T CA 1.178 63.236 62.100 -0.070 0.000 1.107 22 T CB -0.762 68.068 68.868 -0.063 0.000 0.910 22 T HN 0.166 nan 8.240 nan 0.000 0.513 23 T N 1.635 116.027 114.554 -0.269 0.000 2.904 23 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 23 T C 2.064 176.373 174.700 -0.652 0.000 1.059 23 T CA 0.856 62.633 62.100 -0.538 0.000 1.137 23 T CB -0.398 68.003 68.868 -0.778 0.000 0.879 23 T HN 0.266 nan 8.240 nan 0.000 0.467 24 V N 2.302 121.967 119.914 -0.416 0.000 2.255 24 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 24 V C -0.535 175.448 176.094 -0.186 0.000 1.051 24 V CA 1.794 63.884 62.300 -0.350 0.000 1.018 24 V CB -1.505 30.201 31.823 -0.196 0.000 0.641 24 V HN 0.347 nan 8.190 nan 0.000 0.445 25 P HA -0.088 nan 4.420 nan 0.000 0.221 25 P C 1.796 179.203 177.300 0.178 0.000 1.145 25 P CA 1.052 64.273 63.100 0.203 0.000 0.795 25 P CB -0.035 31.762 31.700 0.162 0.000 0.775 26 V N -1.778 118.163 119.914 0.046 0.000 2.379 26 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 26 V C 1.973 178.223 176.094 0.260 0.000 1.044 26 V CA 1.446 63.807 62.300 0.101 0.000 1.036 26 V CB -1.143 30.675 31.823 -0.009 0.000 0.664 26 V HN 0.128 nan 8.190 nan 0.000 0.453 27 W N -0.731 120.565 121.300 -0.007 0.000 2.418 27 W HA 0.029 4.689 4.660 -0.000 0.000 0.292 27 W C 2.350 178.881 176.519 0.020 0.000 1.213 27 W CA 0.187 57.503 57.345 -0.048 0.000 1.283 27 W CB -1.319 28.042 29.460 -0.165 0.000 1.119 27 W HN 0.251 nan 8.180 nan 0.000 0.542 28 F N 0.779 120.892 119.950 0.271 0.000 2.126 28 F HA -0.191 4.336 4.527 0.000 0.000 0.299 28 F C 2.414 178.305 175.800 0.151 0.000 1.096 28 F CA 1.681 59.780 58.000 0.166 0.000 1.255 28 F CB -1.321 37.754 39.000 0.125 0.000 0.997 28 F HN 0.018 nan 8.300 nan 0.000 0.479 29 E N 0.013 120.451 120.200 0.397 0.000 2.110 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 29 E C 2.332 179.087 176.600 0.258 0.000 0.988 29 E CA 0.924 57.535 56.400 0.351 0.000 0.804 29 E CB -0.132 29.809 29.700 0.403 0.000 0.745 29 E HN 0.289 nan 8.360 nan 0.000 0.458 30 A N 0.798 123.764 122.820 0.244 0.000 1.908 30 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 30 A C 2.415 180.042 177.584 0.072 0.000 1.181 30 A CA 1.725 53.860 52.037 0.164 0.000 0.627 30 A CB -1.194 17.890 19.000 0.141 0.000 0.818 30 A HN 0.442 nan 8.150 nan 0.000 0.445 31 G N -0.803 108.048 108.800 0.084 0.000 2.470 31 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 31 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 31 G C 1.574 176.422 174.900 -0.086 0.000 1.121 31 G CA 0.692 45.813 45.100 0.034 0.000 0.766 31 G HN 0.604 nan 8.290 nan 0.000 0.553 32 R N -0.882 119.497 120.500 -0.202 0.000 2.313 32 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 32 R C 1.888 177.661 176.300 -0.878 0.000 0.958 32 R CA 0.331 56.066 56.100 -0.607 0.000 1.047 32 R CB -0.284 29.500 30.300 -0.859 0.000 0.955 32 R HN 0.503 nan 8.270 nan 0.000 0.481 33 H N 1.859 120.606 119.070 -0.539 0.000 2.292 33 H HA -0.185 4.371 4.556 -0.000 0.000 0.292 33 H C 1.671 176.787 175.328 -0.354 0.000 1.100 33 H CA 2.072 57.937 56.048 -0.305 0.000 1.238 33 H CB 0.253 29.933 29.762 -0.136 0.000 1.355 33 H HN 0.041 nan 8.280 nan 0.000 0.484 34 E N 0.059 119.964 120.200 -0.491 0.000 2.153 34 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 34 E C 2.606 178.820 176.600 -0.644 0.000 0.988 34 E CA 1.083 57.081 56.400 -0.670 0.000 0.811 34 E CB -0.196 28.814 29.700 -1.151 0.000 0.746 34 E HN 0.623 nan 8.360 nan 0.000 0.466 35 I N 0.287 120.447 120.570 -0.682 0.000 2.163 35 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 35 I C 2.069 178.154 176.117 -0.053 0.000 1.081 35 I CA 0.793 61.905 61.300 -0.313 0.000 1.353 35 I CB -0.323 37.506 38.000 -0.286 0.000 1.054 35 I HN -0.030 nan 8.210 nan 0.000 0.407 36 F N 1.328 121.146 119.950 -0.220 0.000 2.154 36 F HA -0.257 4.270 4.527 0.000 0.000 0.301 36 F C 2.480 178.106 175.800 -0.291 0.000 1.087 36 F CA 1.305 59.129 58.000 -0.293 0.000 1.274 36 F CB -1.160 37.679 39.000 -0.267 0.000 1.009 36 F HN 0.041 nan 8.300 nan 0.000 0.485 37 K N 0.396 120.712 120.400 -0.141 0.000 2.211 37 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 37 K C 2.040 178.562 176.600 -0.130 0.000 1.050 37 K CA 0.644 56.826 56.287 -0.176 0.000 0.945 37 K CB -0.182 32.175 32.500 -0.238 0.000 0.732 37 K HN 0.274 nan 8.250 nan 0.000 0.451 38 L N -0.370 120.776 121.223 -0.128 0.000 2.141 38 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 38 L C 1.853 178.521 176.870 -0.336 0.000 1.094 38 L CA 1.046 55.757 54.840 -0.214 0.000 0.763 38 L CB -0.261 41.646 42.059 -0.254 0.000 0.908 38 L HN 0.118 nan 8.230 nan 0.000 0.437 39 F N -0.843 119.024 119.950 -0.138 0.000 2.335 39 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 39 F C 0.943 176.628 175.800 -0.192 0.000 1.091 39 F CA 0.611 58.515 58.000 -0.161 0.000 1.399 39 F CB 0.066 38.942 39.000 -0.206 0.000 1.067 39 F HN -0.155 nan 8.300 nan 0.000 0.520 40 T N 0.841 115.346 114.554 -0.081 0.000 3.209 40 T HA 0.200 4.550 4.350 -0.000 0.000 0.366 40 T C -2.088 172.553 174.700 -0.098 0.000 1.293 40 T CA -1.052 60.978 62.100 -0.116 0.000 1.417 40 T CB 1.361 70.086 68.868 -0.238 0.000 1.013 40 T HN -0.253 nan 8.240 nan 0.000 0.572 41 P HA -0.185 nan 4.420 nan 0.000 0.216 41 P C 1.327 178.601 177.300 -0.042 0.000 1.154 41 P CA 1.333 64.397 63.100 -0.060 0.000 0.865 41 P CB 0.148 31.821 31.700 -0.046 0.000 0.789 42 D N -1.051 119.333 120.400 -0.027 0.000 2.340 42 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 42 D C 0.844 177.134 176.300 -0.016 0.000 1.039 42 D CA 0.019 54.012 54.000 -0.013 0.000 0.866 42 D CB -0.982 39.818 40.800 -0.001 0.000 0.913 42 D HN 0.130 nan 8.370 nan 0.000 0.523 43 L N -0.243 120.962 121.223 -0.030 0.000 3.976 43 L HA -0.225 4.115 4.340 -0.000 0.000 0.418 43 L C 0.325 177.139 176.870 -0.094 0.000 1.177 43 L CA 0.311 55.142 54.840 -0.016 0.000 0.968 43 L CB -2.338 39.722 42.059 0.002 0.000 1.933 43 L HN 0.121 nan 8.230 nan 0.000 0.976 44 S N -0.848 114.828 115.700 -0.040 0.000 2.531 44 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 44 S C 0.962 175.566 174.600 0.008 0.000 1.305 44 S CA -0.406 57.773 58.200 -0.034 0.000 1.058 44 S CB 0.475 63.696 63.200 0.035 0.000 0.899 44 S HN 0.242 nan 8.310 nan 0.000 0.493 45 F N 3.439 123.467 119.950 0.130 0.000 2.502 45 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 45 F C 2.072 177.911 175.800 0.066 0.000 1.111 45 F CA 0.479 58.522 58.000 0.072 0.000 1.445 45 F CB -0.252 38.669 39.000 -0.131 0.000 1.081 45 F HN 0.490 nan 8.300 nan 0.000 0.558 46 K N 0.430 120.948 120.400 0.196 0.000 2.152 46 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 46 K C 1.187 177.873 176.600 0.145 0.000 1.048 46 K CA 1.247 57.609 56.287 0.126 0.000 0.933 46 K CB -0.142 32.413 32.500 0.091 0.000 0.721 46 K HN 0.111 nan 8.250 nan 0.000 0.447 47 R N -1.153 119.451 120.500 0.174 0.000 2.700 47 R HA 0.107 4.447 4.340 -0.000 0.000 0.377 47 R C -0.646 175.787 176.300 0.222 0.000 1.130 47 R CA -0.410 55.792 56.100 0.170 0.000 1.055 47 R CB 0.254 30.613 30.300 0.099 0.000 1.387 47 R HN 0.154 nan 8.270 nan 0.000 0.580 48 W N 1.845 123.209 121.300 0.107 0.000 2.218 48 W HA 0.223 4.883 4.660 0.000 0.000 0.326 48 W C -0.158 176.575 176.519 0.357 0.000 1.276 48 W CA 0.331 57.765 57.345 0.148 0.000 1.210 48 W CB 0.657 30.210 29.460 0.154 0.000 1.143 48 W HN 0.102 nan 8.180 nan 0.000 0.563 52 I N 5.350 125.717 120.570 -0.338 0.000 2.648 52 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 52 I C 1.219 177.155 176.117 -0.303 0.000 1.153 52 I CA 0.361 61.225 61.300 -0.728 0.000 1.426 52 I CB 0.969 38.477 38.000 -0.820 0.000 1.381 52 I HN 0.830 nan 8.210 nan 0.000 0.571 53 I N 4.075 124.496 120.570 -0.248 0.000 4.312 53 I HA 0.406 4.576 4.170 -0.000 0.000 0.324 53 I C 0.688 176.745 176.117 -0.100 0.000 1.298 53 I CA -0.290 60.933 61.300 -0.128 0.000 1.231 53 I CB 0.230 38.184 38.000 -0.075 0.000 1.152 53 I HN 0.540 nan 8.210 nan 0.000 0.421 57 V N 1.465 121.358 119.914 -0.035 0.000 2.686 57 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 57 V C -1.256 174.745 176.094 -0.156 0.000 1.065 57 V CA -0.861 61.366 62.300 -0.122 0.000 0.894 57 V CB 2.108 33.806 31.823 -0.208 0.000 1.004 57 V HN 0.662 nan 8.190 nan 0.000 0.424 58 D N 2.865 123.176 120.400 -0.149 0.000 2.233 58 D HA 0.401 5.041 4.640 -0.000 0.000 0.240 58 D C -0.963 175.241 176.300 -0.160 0.000 1.074 58 D CA -0.044 53.914 54.000 -0.070 0.000 0.838 58 D CB 1.543 42.346 40.800 0.006 0.000 1.124 58 D HN 0.449 nan 8.370 nan 0.000 0.475 59 Y N 1.590 121.910 120.300 0.033 0.000 2.518 59 Y HA 0.136 4.686 4.550 -0.000 0.000 0.344 59 Y C 1.437 177.338 175.900 0.002 0.000 0.982 59 Y CA -0.501 57.601 58.100 0.003 0.000 1.234 59 Y CB 0.918 39.354 38.460 -0.039 0.000 1.114 59 Y HN 0.163 nan 8.280 nan 0.000 0.515 60 V N 1.737 121.712 119.914 0.102 0.000 2.575 60 V HA 0.028 4.148 4.120 -0.000 0.000 0.242 60 V C 0.513 176.645 176.094 0.063 0.000 1.045 60 V CA 0.835 63.177 62.300 0.071 0.000 1.065 60 V CB -0.110 31.742 31.823 0.048 0.000 0.717 60 V HN 0.631 nan 8.190 nan 0.000 0.467 61 N N -0.437 118.297 118.700 0.057 0.000 2.277 61 N HA 0.355 5.095 4.740 -0.000 0.000 0.286 61 N C -1.027 174.486 175.510 0.004 0.000 1.140 61 N CA -0.573 52.504 53.050 0.044 0.000 0.799 61 N CB 2.048 40.566 38.487 0.051 0.000 1.596 61 N HN 0.082 nan 8.380 nan 0.000 0.473 65 Y N 2.004 122.469 120.300 0.276 0.000 2.597 65 Y HA 0.420 4.970 4.550 -0.000 0.000 0.336 65 Y C 1.064 177.065 175.900 0.169 0.000 1.216 65 Y CA 1.643 59.863 58.100 0.200 0.000 1.463 65 Y CB 0.701 39.255 38.460 0.155 0.000 1.303 65 Y HN 0.876 nan 8.280 nan 0.000 0.576 66 G N 3.564 112.022 108.800 -0.570 0.000 2.229 66 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.189 66 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.189 66 G C -0.231 174.541 174.900 -0.213 0.000 1.000 66 G CA 0.048 44.834 45.100 -0.523 0.000 0.663 66 G HN 0.815 nan 8.290 nan 0.000 0.493 67 Q N 0.639 120.381 119.800 -0.096 0.000 2.359 67 Q HA 0.490 4.830 4.340 -0.000 0.000 0.274 67 Q C -1.380 174.597 176.000 -0.038 0.000 1.074 67 Q CA -0.837 54.941 55.803 -0.043 0.000 0.810 67 Q CB 1.558 30.305 28.738 0.015 0.000 1.342 67 Q HN 0.120 nan 8.270 nan 0.000 0.427 68 D N 1.138 121.502 120.400 -0.060 0.000 2.378 68 D HA 0.244 4.884 4.640 -0.000 0.000 0.238 68 D C -0.280 175.955 176.300 -0.107 0.000 1.180 68 D CA 0.257 54.195 54.000 -0.102 0.000 0.895 68 D CB 1.088 41.827 40.800 -0.102 0.000 1.192 68 D HN 0.361 nan 8.370 nan 0.000 0.438 69 V N -1.963 117.823 119.914 -0.213 0.000 3.001 69 V HA 0.789 4.909 4.120 -0.000 0.000 0.314 69 V C -0.357 175.590 176.094 -0.244 0.000 1.099 69 V CA -0.648 61.529 62.300 -0.205 0.000 0.989 69 V CB 2.175 33.794 31.823 -0.341 0.000 1.040 69 V HN 0.441 nan 8.190 nan 0.000 0.434 70 T N 2.485 116.935 114.554 -0.173 0.000 2.812 70 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 70 T C -0.508 173.997 174.700 -0.326 0.000 0.990 70 T CA -0.396 61.516 62.100 -0.313 0.000 0.960 70 T CB 1.465 70.097 68.868 -0.394 0.000 0.948 70 T HN 0.764 nan 8.240 nan 0.000 0.438 71 V N 4.150 123.857 119.914 -0.345 0.000 2.407 71 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 71 V C -0.993 174.929 176.094 -0.286 0.000 1.037 71 V CA -0.818 61.395 62.300 -0.145 0.000 0.900 71 V CB 0.148 31.962 31.823 -0.016 0.000 0.983 71 V HN 0.787 nan 8.190 nan 0.000 0.459 72 Y N 2.164 122.536 120.300 0.120 0.000 2.331 72 Y HA 0.623 5.173 4.550 0.000 0.000 0.338 72 Y C 0.643 176.749 175.900 0.345 0.000 0.992 72 Y CA -0.554 57.606 58.100 0.100 0.000 1.121 72 Y CB 2.029 40.444 38.460 -0.075 0.000 1.184 72 Y HN 0.559 nan 8.280 nan 0.000 0.469 73 T N 2.510 117.326 114.554 0.437 0.000 2.881 73 T HA 0.690 5.040 4.350 -0.000 0.000 0.291 73 T C -0.036 174.967 174.700 0.506 0.000 0.990 73 T CA -0.890 61.476 62.100 0.444 0.000 0.976 73 T CB 1.356 70.402 68.868 0.296 0.000 0.970 73 T HN 0.902 nan 8.240 nan 0.000 0.438 74 G N 1.689 110.850 108.800 0.601 0.000 2.733 74 G HA2 0.697 4.657 3.960 -0.000 0.000 0.288 74 G HA3 0.697 4.657 3.960 -0.000 0.000 0.288 74 G C -1.332 173.801 174.900 0.388 0.000 1.373 74 G CA -0.764 44.663 45.100 0.545 0.000 0.895 74 G HN 0.602 nan 8.290 nan 0.000 0.479 75 I N 1.114 121.875 120.570 0.320 0.000 2.312 75 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 75 I C 1.012 177.239 176.117 0.183 0.000 1.008 75 I CA -0.140 61.299 61.300 0.232 0.000 1.226 75 I CB 1.279 39.406 38.000 0.212 0.000 1.371 75 I HN 0.904 nan 8.210 nan 0.000 0.468 76 E N 5.980 126.260 120.200 0.134 0.000 2.190 76 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 76 E C 0.590 177.219 176.600 0.048 0.000 0.978 76 E CA 0.406 56.840 56.400 0.058 0.000 0.839 76 E CB 0.796 30.503 29.700 0.011 0.000 0.787 76 E HN 0.496 nan 8.360 nan 0.000 0.473 77 R N 0.454 120.996 120.500 0.070 0.000 2.548 77 R HA 0.346 4.686 4.340 -0.000 0.000 0.280 77 R C -1.547 174.803 176.300 0.084 0.000 1.061 77 R CA -0.516 55.620 56.100 0.061 0.000 0.915 77 R CB 1.222 31.548 30.300 0.043 0.000 1.210 77 R HN -0.009 nan 8.270 nan 0.000 0.442 78 I N 4.108 124.726 120.570 0.079 0.000 2.307 78 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 78 I C 1.005 177.166 176.117 0.073 0.000 1.021 78 I CA -0.403 60.952 61.300 0.092 0.000 1.224 78 I CB 1.551 39.605 38.000 0.089 0.000 1.376 78 I HN 0.718 nan 8.210 nan 0.000 0.470 79 G N 3.771 112.618 108.800 0.078 0.000 2.574 79 G HA2 0.028 3.988 3.960 -0.000 0.000 0.248 79 G HA3 0.028 3.988 3.960 -0.000 0.000 0.248 79 G C 0.563 175.499 174.900 0.059 0.000 1.422 79 G CA -0.177 44.959 45.100 0.060 0.000 1.051 79 G HN 0.549 nan 8.290 nan 0.000 0.560 80 N N -1.029 117.700 118.700 0.047 0.000 2.132 80 N HA -0.091 4.649 4.740 -0.000 0.000 0.187 80 N C 2.155 177.696 175.510 0.052 0.000 1.038 80 N CA 2.394 55.469 53.050 0.042 0.000 0.846 80 N CB -0.098 38.406 38.487 0.028 0.000 1.012 80 N HN 0.454 nan 8.380 nan 0.000 0.429 81 T N -2.963 111.620 114.554 0.048 0.000 3.044 81 T HA 0.331 4.681 4.350 -0.000 0.000 0.260 81 T C 0.293 175.027 174.700 0.057 0.000 1.019 81 T CA -0.129 61.999 62.100 0.047 0.000 0.921 81 T CB -0.360 68.522 68.868 0.023 0.000 1.053 81 T HN 0.204 nan 8.240 nan 0.000 0.533 82 S N 1.662 117.403 115.700 0.069 0.000 2.671 82 S HA 0.864 5.334 4.470 -0.000 0.000 0.299 82 S C -0.878 173.785 174.600 0.105 0.000 1.116 82 S CA -1.049 57.198 58.200 0.078 0.000 0.912 82 S CB 2.099 65.338 63.200 0.066 0.000 1.130 82 S HN 0.773 nan 8.310 nan 0.000 0.501 83 L N -1.299 120.000 121.223 0.126 0.000 2.434 83 L HA 0.820 5.160 4.340 -0.000 0.000 0.260 83 L C -1.593 175.366 176.870 0.149 0.000 0.983 83 L CA -0.688 54.237 54.840 0.141 0.000 0.820 83 L CB 2.000 44.164 42.059 0.175 0.000 1.361 83 L HN 0.652 nan 8.230 nan 0.000 0.410 84 T N 3.898 118.526 114.554 0.125 0.000 2.772 84 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 84 T C -0.031 174.742 174.700 0.122 0.000 0.994 84 T CA -0.159 62.007 62.100 0.111 0.000 0.951 84 T CB 1.102 70.012 68.868 0.071 0.000 0.933 84 T HN 0.430 nan 8.240 nan 0.000 0.447 85 I N 3.276 123.922 120.570 0.128 0.000 2.385 85 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 85 I C -0.606 175.551 176.117 0.067 0.000 0.988 85 I CA -0.928 60.442 61.300 0.117 0.000 1.265 85 I CB 0.922 38.985 38.000 0.105 0.000 1.388 85 I HN 0.577 nan 8.210 nan 0.000 0.480 86 Y N 6.859 127.123 120.300 -0.060 0.000 2.360 86 Y HA 0.472 5.022 4.550 0.000 0.000 0.337 86 Y C -0.458 175.352 175.900 -0.150 0.000 1.039 86 Y CA -0.567 57.402 58.100 -0.219 0.000 1.109 86 Y CB 1.021 39.226 38.460 -0.425 0.000 1.201 86 Y HN 0.594 nan 8.280 nan 0.000 0.458 87 E N 3.908 123.487 120.200 -1.035 0.000 2.390 87 E HA 0.514 4.864 4.350 -0.000 0.000 0.277 87 E C -1.783 174.601 176.600 -0.360 0.000 0.939 87 E CA -1.122 55.009 56.400 -0.449 0.000 0.769 87 E CB 2.758 32.211 29.700 -0.412 0.000 1.251 87 E HN 0.678 nan 8.360 nan 0.000 0.450 88 E N 1.469 121.882 120.200 0.354 0.000 2.356 88 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 88 E C -0.950 176.041 176.600 0.652 0.000 0.904 88 E CA -0.798 55.918 56.400 0.527 0.000 0.757 88 E CB 2.605 32.694 29.700 0.649 0.000 1.232 88 E HN 0.395 nan 8.360 nan 0.000 0.442 89 I N 2.179 123.047 120.570 0.496 0.000 2.406 89 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 89 I C -0.283 176.107 176.117 0.456 0.000 0.999 89 I CA -0.560 60.946 61.300 0.342 0.000 1.124 89 I CB 1.221 39.268 38.000 0.079 0.000 1.289 89 I HN 0.355 nan 8.210 nan 0.000 0.441 90 H N 5.056 124.239 119.070 0.190 0.000 2.573 90 H HA 0.548 5.104 4.556 -0.000 0.000 0.351 90 H C -1.034 174.353 175.328 0.098 0.000 1.163 90 H CA -0.846 55.309 56.048 0.180 0.000 1.205 90 H CB 2.758 32.687 29.762 0.278 0.000 1.605 90 H HN 0.496 nan 8.280 nan 0.000 0.525 91 Q N 1.656 121.577 119.800 0.203 0.000 2.309 91 Q HA 0.122 4.462 4.340 -0.000 0.000 0.273 91 Q C -0.709 175.368 176.000 0.128 0.000 1.040 91 Q CA -0.699 55.186 55.803 0.136 0.000 0.834 91 Q CB 1.468 30.283 28.738 0.128 0.000 1.345 91 Q HN 0.785 nan 8.270 nan 0.000 0.414 92 N N 2.147 120.909 118.700 0.105 0.000 2.708 92 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 92 N C 0.278 175.846 175.510 0.097 0.000 1.097 92 N CA 2.087 55.191 53.050 0.089 0.000 0.710 92 N CB -1.163 37.377 38.487 0.089 0.000 1.032 92 N HN 1.111 nan 8.380 nan 0.000 0.551 93 G N -2.424 106.456 108.800 0.133 0.000 2.179 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 93 G C -0.110 174.859 174.900 0.115 0.000 1.010 93 G CA 0.457 45.650 45.100 0.155 0.000 0.736 93 G HN 0.796 nan 8.290 nan 0.000 0.513 94 V N -0.120 119.836 119.914 0.071 0.000 2.656 94 V HA 0.617 4.737 4.120 -0.000 0.000 0.307 94 V C 0.650 176.632 176.094 -0.187 0.000 1.051 94 V CA -0.658 61.624 62.300 -0.029 0.000 0.893 94 V CB 1.971 33.808 31.823 0.023 0.000 0.999 94 V HN 0.503 nan 8.190 nan 0.000 0.426 95 V N 4.809 124.500 119.914 -0.371 0.000 2.529 95 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 95 V C 0.773 176.810 176.094 -0.095 0.000 1.028 95 V CA 0.681 62.726 62.300 -0.424 0.000 1.074 95 V CB 0.666 32.302 31.823 -0.313 0.000 0.958 95 V HN 1.175 nan 8.190 nan 0.000 0.481 96 C N 5.404 124.703 119.300 -0.001 0.000 3.097 96 C HA 0.728 5.188 4.460 -0.000 0.000 0.335 96 C C 0.820 175.842 174.990 0.053 0.000 1.283 96 C CA 0.158 59.202 59.018 0.042 0.000 1.778 96 C CB -0.538 27.241 27.740 0.064 0.000 2.365 96 C HN 1.007 nan 8.230 nan 0.000 0.627 97 A N 0.691 123.557 122.820 0.076 0.000 2.488 97 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 97 A C -1.354 176.340 177.584 0.182 0.000 1.044 97 A CA -0.390 51.677 52.037 0.050 0.000 0.693 97 A CB 0.984 19.948 19.000 -0.060 0.000 1.272 97 A HN 0.356 nan 8.150 nan 0.000 0.402 98 K N 0.870 121.341 120.400 0.118 0.000 2.378 98 K HA 0.701 5.021 4.320 -0.000 0.000 0.252 98 K C -0.189 176.378 176.600 -0.055 0.000 0.931 98 K CA -0.597 55.723 56.287 0.055 0.000 0.794 98 K CB 2.720 35.255 32.500 0.058 0.000 1.181 98 K HN 0.947 nan 8.250 nan 0.000 0.425 99 G N 1.611 110.183 108.800 -0.379 0.000 2.660 99 G HA2 0.616 4.576 3.960 -0.000 0.000 0.294 99 G HA3 0.616 4.576 3.960 -0.000 0.000 0.294 99 G C -1.382 173.217 174.900 -0.502 0.000 1.369 99 G CA -0.619 44.161 45.100 -0.534 0.000 0.912 99 G HN 0.418 nan 8.290 nan 0.000 0.479 100 R N -0.478 119.854 120.500 -0.281 0.000 2.686 100 R HA 0.715 5.055 4.340 -0.000 0.000 0.283 100 R C -0.815 175.417 176.300 -0.114 0.000 0.978 100 R CA -0.594 55.415 56.100 -0.150 0.000 0.897 100 R CB 2.318 32.605 30.300 -0.023 0.000 1.192 100 R HN 0.783 nan 8.270 nan 0.000 0.457 101 S N 0.349 116.025 115.700 -0.042 0.000 2.546 101 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 101 S C -1.024 173.634 174.600 0.097 0.000 1.121 101 S CA -0.825 57.390 58.200 0.025 0.000 0.887 101 S CB 2.107 65.368 63.200 0.102 0.000 1.094 101 S HN 0.197 nan 8.310 nan 0.000 0.474 102 V N 2.602 122.538 119.914 0.037 0.000 2.448 102 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 102 V C -1.475 174.623 176.094 0.006 0.000 1.025 102 V CA -0.509 61.832 62.300 0.068 0.000 0.859 102 V CB 0.860 32.696 31.823 0.021 0.000 0.988 102 V HN 0.931 nan 8.190 nan 0.000 0.431 103 Y N 2.347 122.668 120.300 0.035 0.000 2.468 103 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 103 Y C 0.026 175.919 175.900 -0.011 0.000 1.021 103 Y CA -0.739 57.377 58.100 0.026 0.000 1.079 103 Y CB 2.338 40.821 38.460 0.037 0.000 1.226 103 Y HN 0.378 nan 8.280 nan 0.000 0.460 104 V N 2.591 122.577 119.914 0.121 0.000 2.483 104 V HA 0.211 4.331 4.120 -0.000 0.000 0.295 104 V C -0.464 175.636 176.094 0.010 0.000 1.035 104 V CA -1.122 61.218 62.300 0.066 0.000 0.896 104 V CB 1.613 33.481 31.823 0.076 0.000 0.986 104 V HN 0.711 nan 8.190 nan 0.000 0.447 105 N N 3.800 122.462 118.700 -0.064 0.000 2.415 105 N HA 0.137 4.877 4.740 -0.000 0.000 0.250 105 N C -1.138 174.343 175.510 -0.048 0.000 1.127 105 N CA 0.065 53.029 53.050 -0.143 0.000 0.945 105 N CB 0.040 38.487 38.487 -0.066 0.000 1.196 105 N HN 0.490 nan 8.380 nan 0.000 0.499 106 F N 3.570 123.391 119.950 -0.215 0.000 2.404 106 F HA 0.374 4.901 4.527 -0.000 0.000 0.354 106 F C 0.243 175.830 175.800 -0.356 0.000 1.122 106 F CA -0.977 56.819 58.000 -0.340 0.000 1.080 106 F CB 0.691 39.359 39.000 -0.554 0.000 1.131 106 F HN 0.384 nan 8.300 nan 0.000 0.471 107 N N 6.061 124.334 118.700 -0.711 0.000 2.439 107 N HA 0.041 4.781 4.740 -0.000 0.000 0.243 107 N C 0.583 175.842 175.510 -0.418 0.000 1.088 107 N CA 0.212 53.026 53.050 -0.394 0.000 0.940 107 N CB 0.218 38.538 38.487 -0.279 0.000 1.180 107 N HN 0.581 nan 8.380 nan 0.000 0.505 108 F N 1.317 121.313 119.950 0.076 0.000 2.259 108 F HA -0.062 4.465 4.527 0.000 0.000 0.298 108 F C 1.930 177.791 175.800 0.102 0.000 1.088 108 F CA 0.612 58.747 58.000 0.225 0.000 1.358 108 F CB 0.200 39.361 39.000 0.269 0.000 1.040 108 F HN 0.396 nan 8.300 nan 0.000 0.505 109 D N -0.365 120.159 120.400 0.208 0.000 2.097 109 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 109 D C 2.323 178.655 176.300 0.053 0.000 0.989 109 D CA 2.266 56.336 54.000 0.117 0.000 0.827 109 D CB -0.848 40.002 40.800 0.084 0.000 0.966 109 D HN 0.314 nan 8.370 nan 0.000 0.456 110 T N -2.801 111.742 114.554 -0.019 0.000 3.100 110 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 110 T C 1.561 176.212 174.700 -0.082 0.000 1.118 110 T CA 0.681 62.748 62.100 -0.056 0.000 1.058 110 T CB 0.154 68.964 68.868 -0.098 0.000 0.953 110 T HN 0.238 nan 8.240 nan 0.000 0.515 111 G N 2.680 111.421 108.800 -0.097 0.000 2.273 111 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 111 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 111 G C -0.058 174.711 174.900 -0.218 0.000 1.047 111 G CA 0.297 45.376 45.100 -0.035 0.000 0.869 111 G HN 1.060 nan 8.290 nan 0.000 0.502 112 R N -2.066 118.013 120.500 -0.702 0.000 2.710 112 R HA 0.684 5.024 4.340 -0.000 0.000 0.270 112 R C -3.421 172.298 176.300 -0.968 0.000 1.021 112 R CA -2.276 53.453 56.100 -0.619 0.000 0.889 112 R CB 0.948 31.106 30.300 -0.237 0.000 1.243 112 R HN 0.006 nan 8.270 nan 0.000 0.464 113 P HA 0.006 nan 4.420 nan 0.000 0.268 113 P C -1.192 175.982 177.300 -0.210 0.000 1.205 113 P CA -0.024 62.923 63.100 -0.256 0.000 0.771 113 P CB 0.645 32.345 31.700 0.001 0.000 0.858 114 E N 3.753 123.860 120.200 -0.154 0.000 2.165 114 E HA 0.298 4.648 4.350 -0.000 0.000 0.266 114 E C -2.471 174.119 176.600 -0.017 0.000 0.889 114 E CA -2.980 53.362 56.400 -0.097 0.000 0.756 114 E CB 0.914 30.555 29.700 -0.098 0.000 1.131 114 E HN 0.236 nan 8.360 nan 0.000 0.411 115 P HA -0.076 nan 4.420 nan 0.000 0.255 115 P C -0.329 177.001 177.300 0.049 0.000 1.161 115 P CA 0.646 63.759 63.100 0.021 0.000 0.768 115 P CB 0.044 31.748 31.700 0.007 0.000 0.746 116 I N 6.453 127.080 120.570 0.094 0.000 2.919 116 I HA -0.094 4.076 4.170 -0.000 0.000 0.299 116 I C -1.602 174.549 176.117 0.056 0.000 1.221 116 I CA -1.117 60.268 61.300 0.142 0.000 1.424 116 I CB -0.323 37.791 38.000 0.191 0.000 1.358 116 I HN 0.209 nan 8.210 nan 0.000 0.551 117 P HA -0.009 nan 4.420 nan 0.000 0.268 117 P C 0.302 177.585 177.300 -0.029 0.000 1.208 117 P CA -0.136 62.956 63.100 -0.012 0.000 0.777 117 P CB 0.614 32.295 31.700 -0.031 0.000 0.875 118 D N 1.290 121.677 120.400 -0.022 0.000 2.123 118 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 118 D C 1.350 177.628 176.300 -0.037 0.000 0.992 118 D CA 1.751 55.737 54.000 -0.022 0.000 0.833 118 D CB -0.484 40.307 40.800 -0.016 0.000 0.954 118 D HN 0.596 nan 8.370 nan 0.000 0.455 119 D N 0.375 120.746 120.400 -0.048 0.000 2.123 119 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 119 D C 2.066 178.318 176.300 -0.080 0.000 0.992 119 D CA 0.979 54.945 54.000 -0.057 0.000 0.833 119 D CB -0.391 40.375 40.800 -0.057 0.000 0.954 119 D HN 0.187 nan 8.370 nan 0.000 0.455 120 I N 0.368 120.863 120.570 -0.125 0.000 2.252 120 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 120 I C 2.599 178.654 176.117 -0.103 0.000 1.102 120 I CA 1.035 62.218 61.300 -0.196 0.000 1.385 120 I CB -0.831 36.933 38.000 -0.393 0.000 1.064 120 I HN 0.100 nan 8.210 nan 0.000 0.414 121 R N 0.648 121.117 120.500 -0.053 0.000 2.083 121 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 121 R C 2.393 178.690 176.300 -0.004 0.000 1.137 121 R CA 1.503 57.600 56.100 -0.004 0.000 0.951 121 R CB -0.554 29.749 30.300 0.006 0.000 0.851 121 R HN 0.221 nan 8.270 nan 0.000 0.434 122 V N 1.741 121.643 119.914 -0.020 0.000 2.282 122 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 122 V C 2.191 178.269 176.094 -0.026 0.000 1.057 122 V CA 1.927 64.213 62.300 -0.024 0.000 1.032 122 V CB -0.533 31.273 31.823 -0.029 0.000 0.645 122 V HN 0.354 nan 8.190 nan 0.000 0.447 123 K N -0.058 120.331 120.400 -0.018 0.000 2.057 123 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 123 K C 2.153 178.802 176.600 0.082 0.000 1.049 123 K CA 1.460 57.758 56.287 0.018 0.000 0.931 123 K CB -0.410 32.105 32.500 0.025 0.000 0.714 123 K HN 0.371 nan 8.250 nan 0.000 0.440 124 L N 0.593 121.870 121.223 0.090 0.000 2.093 124 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 124 L C 2.478 179.402 176.870 0.090 0.000 1.085 124 L CA 1.117 56.051 54.840 0.158 0.000 0.755 124 L CB -0.350 41.791 42.059 0.137 0.000 0.904 124 L HN 0.122 nan 8.230 nan 0.000 0.435 125 R N -0.106 120.408 120.500 0.024 0.000 2.159 125 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 125 R C 1.475 177.735 176.300 -0.066 0.000 1.131 125 R CA 0.945 57.042 56.100 -0.005 0.000 0.982 125 R CB -0.071 30.220 30.300 -0.015 0.000 0.868 125 R HN 0.166 nan 8.270 nan 0.000 0.453 126 E N -0.749 119.353 120.200 -0.164 0.000 2.437 126 E HA 0.017 4.367 4.350 -0.000 0.000 0.189 126 E C -0.255 175.994 176.600 -0.584 0.000 1.054 126 E CA 0.391 56.595 56.400 -0.326 0.000 0.874 126 E CB 0.357 29.844 29.700 -0.355 0.000 1.011 126 E HN 0.321 nan 8.360 nan 0.000 0.474 127 H N -1.019 117.994 119.070 -0.094 0.000 2.549 127 H HA 0.245 4.801 4.556 0.000 0.000 0.253 127 H C -0.419 174.891 175.328 -0.029 0.000 1.170 127 H CA -0.266 55.669 56.048 -0.187 0.000 0.943 127 H CB 0.113 29.624 29.762 -0.419 0.000 1.849 127 H HN -0.130 nan 8.280 nan 0.000 0.603 128 V N 1.604 121.566 119.914 0.081 0.000 2.555 128 V HA -0.011 4.109 4.120 -0.000 0.000 0.286 128 V C -0.339 175.892 176.094 0.229 0.000 1.044 128 V CA -0.109 62.275 62.300 0.140 0.000 1.026 128 V CB 1.298 33.171 31.823 0.083 0.000 0.981 128 V HN 0.414 nan 8.190 nan 0.000 0.480 129 W N 5.299 126.625 121.300 0.043 0.000 2.802 129 W HA 0.533 5.193 4.660 -0.000 0.000 0.331 129 W C -0.856 175.670 176.519 0.011 0.000 1.021 129 W CA -1.189 56.182 57.345 0.044 0.000 1.259 129 W CB 1.332 30.858 29.460 0.110 0.000 1.323 129 W HN 0.546 nan 8.180 nan 0.000 0.432 130 Q N 6.657 126.500 119.800 0.071 0.000 2.394 130 Q HA 0.346 4.686 4.340 -0.000 0.000 0.261 130 Q C -1.730 174.130 176.000 -0.234 0.000 1.023 130 Q CA -1.488 54.210 55.803 -0.175 0.000 0.720 130 Q CB 2.125 30.824 28.738 -0.066 0.000 1.241 130 Q HN 0.283 nan 8.270 nan 0.000 0.483 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 62.858 63.100 -0.403 0.000 0.800 131 P CB 0.000 31.220 31.700 -0.799 0.000 0.726