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 8rat_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.151 122.363 120.200 0.020 0.000 2.465 2 E HA -0.007 4.343 4.350 0.001 0.000 0.260 2 E C -0.260 176.359 176.600 0.032 0.000 0.980 2 E CA 0.149 56.565 56.400 0.026 0.000 0.927 2 E CB 0.622 30.337 29.700 0.025 0.000 0.934 2 E HN 0.478 nan 8.360 nan 0.000 0.459 3 T N 1.504 116.079 114.554 0.036 0.000 2.856 3 T HA 0.231 4.582 4.350 0.001 0.000 0.306 3 T C 1.231 175.965 174.700 0.056 0.000 1.062 3 T CA -0.163 61.961 62.100 0.040 0.000 1.083 3 T CB 1.497 70.387 68.868 0.036 0.000 0.984 3 T HN 0.520 nan 8.240 nan 0.000 0.542 4 A N 1.896 124.751 122.820 0.057 0.000 1.908 4 A HA 0.144 4.464 4.320 0.001 0.000 0.218 4 A C 2.672 180.322 177.584 0.110 0.000 1.181 4 A CA 1.899 53.984 52.037 0.081 0.000 0.627 4 A CB -1.534 17.504 19.000 0.064 0.000 0.818 4 A HN 1.269 nan 8.150 nan 0.000 0.445 5 A N -0.152 122.713 122.820 0.075 0.000 1.877 5 A HA 0.162 4.483 4.320 0.001 0.000 0.216 5 A C 2.530 180.199 177.584 0.142 0.000 1.186 5 A CA 2.161 54.245 52.037 0.079 0.000 0.620 5 A CB -1.088 17.931 19.000 0.031 0.000 0.822 5 A HN 1.091 nan 8.150 nan 0.000 0.443 6 A N -0.355 122.527 122.820 0.102 0.000 1.933 6 A HA -0.158 4.162 4.320 0.001 0.000 0.218 6 A C 2.133 179.778 177.584 0.101 0.000 1.175 6 A CA 1.987 54.080 52.037 0.094 0.000 0.628 6 A CB -0.446 18.590 19.000 0.059 0.000 0.814 6 A HN 0.570 nan 8.150 nan 0.000 0.444 7 K N -1.422 119.041 120.400 0.105 0.000 2.057 7 K HA -0.165 4.155 4.320 0.001 0.000 0.207 7 K C 1.802 178.462 176.600 0.100 0.000 1.049 7 K CA 1.631 57.965 56.287 0.077 0.000 0.931 7 K CB -0.337 32.213 32.500 0.083 0.000 0.714 7 K HN 0.414 nan 8.250 nan 0.000 0.440 8 F N 2.261 122.251 119.950 0.067 0.000 2.102 8 F HA -0.172 4.355 4.527 0.001 0.000 0.298 8 F C 1.823 177.686 175.800 0.105 0.000 1.105 8 F CA 1.787 59.880 58.000 0.155 0.000 1.239 8 F CB -0.054 39.037 39.000 0.152 0.000 0.991 8 F HN 0.134 nan 8.300 nan 0.000 0.474 9 E N -0.050 120.298 120.200 0.247 0.000 2.058 9 E HA -0.286 4.065 4.350 0.001 0.000 0.194 9 E C 2.348 178.940 176.600 -0.013 0.000 0.997 9 E CA 1.425 57.897 56.400 0.119 0.000 0.801 9 E CB -0.320 29.465 29.700 0.143 0.000 0.746 9 E HN 0.400 nan 8.360 nan 0.000 0.450 10 R N 0.906 121.391 120.500 -0.025 0.000 2.073 10 R HA -0.169 4.172 4.340 0.001 0.000 0.234 10 R C 2.278 178.491 176.300 -0.145 0.000 1.134 10 R CA 1.596 57.664 56.100 -0.052 0.000 0.952 10 R CB 0.040 30.316 30.300 -0.040 0.000 0.850 10 R HN 0.194 nan 8.270 nan 0.000 0.433 11 Q N -1.375 118.222 119.800 -0.338 0.000 2.172 11 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 11 Q C 1.156 176.522 176.000 -1.057 0.000 0.964 11 Q CA 1.036 56.421 55.803 -0.696 0.000 0.855 11 Q CB 0.269 28.401 28.738 -1.010 0.000 0.918 11 Q HN 0.586 nan 8.270 nan 0.000 0.444 12 H N -2.203 116.531 119.070 -0.559 0.000 3.170 12 H HA 0.241 4.797 4.556 0.001 0.000 0.264 12 H C 0.075 175.209 175.328 -0.325 0.000 1.113 12 H CA 0.042 55.675 56.048 -0.691 0.000 1.194 12 H CB 0.848 29.973 29.762 -1.062 0.000 1.553 12 H HN 0.097 nan 8.280 nan 0.000 0.538 13 M N 1.311 120.885 119.600 -0.042 0.000 2.238 13 M HA 0.212 4.693 4.480 0.001 0.000 0.350 13 M C -0.497 175.859 176.300 0.093 0.000 1.138 13 M CA -0.399 54.929 55.300 0.047 0.000 1.040 13 M CB 1.622 34.262 32.600 0.066 0.000 1.639 13 M HN -0.036 nan 8.290 nan 0.000 0.451 14 D N 1.044 121.470 120.400 0.043 0.000 2.429 14 D HA 0.312 4.953 4.640 0.001 0.000 0.255 14 D C 0.007 176.373 176.300 0.110 0.000 1.257 14 D CA -0.022 54.008 54.000 0.050 0.000 0.890 14 D CB 0.767 41.582 40.800 0.025 0.000 1.267 14 D HN 0.428 nan 8.370 nan 0.000 0.521 15 S N -0.045 115.709 115.700 0.090 0.000 2.555 15 S HA -0.097 4.374 4.470 0.001 0.000 0.230 15 S C 1.888 176.541 174.600 0.088 0.000 0.978 15 S CA 0.793 59.049 58.200 0.093 0.000 0.934 15 S CB 0.071 63.313 63.200 0.069 0.000 0.766 15 S HN 0.566 nan 8.310 nan 0.000 0.533 16 S N 1.269 117.021 115.700 0.087 0.000 2.522 16 S HA 0.014 4.484 4.470 0.001 0.000 0.227 16 S C 0.860 175.496 174.600 0.060 0.000 0.986 16 S CA 0.488 58.725 58.200 0.062 0.000 0.929 16 S CB -0.308 62.919 63.200 0.045 0.000 0.769 16 S HN 0.523 nan 8.310 nan 0.000 0.529 17 T N -1.402 113.210 114.554 0.097 0.000 2.903 17 T HA 0.598 4.948 4.350 0.001 0.000 0.299 17 T C 0.664 175.346 174.700 -0.030 0.000 1.093 17 T CA -0.109 62.001 62.100 0.016 0.000 1.002 17 T CB 1.716 70.580 68.868 -0.007 0.000 1.127 17 T HN 0.098 nan 8.240 nan 0.000 0.488 18 S N 0.588 116.201 115.700 -0.146 0.000 2.458 18 S HA 0.584 5.054 4.470 0.001 0.000 0.223 18 S C 0.886 175.245 174.600 -0.401 0.000 1.019 18 S CA 0.104 58.206 58.200 -0.163 0.000 0.937 18 S CB -0.273 62.866 63.200 -0.102 0.000 0.788 18 S HN 1.532 nan 8.310 nan 0.000 0.511 19 A N 0.258 122.696 122.820 -0.636 0.000 2.566 19 A HA 0.771 5.091 4.320 0.001 0.000 0.290 19 A C -0.872 176.236 177.584 -0.794 0.000 1.071 19 A CA -0.526 51.017 52.037 -0.824 0.000 0.658 19 A CB 0.155 18.917 19.000 -0.396 0.000 1.285 19 A HN 0.856 nan 8.150 nan 0.000 0.427 20 A N 0.429 122.780 122.820 -0.781 0.000 2.477 20 A HA 0.506 4.827 4.320 0.001 0.000 0.246 20 A C 1.210 178.602 177.584 -0.320 0.000 1.078 20 A CA 0.550 52.118 52.037 -0.782 0.000 0.770 20 A CB -0.170 18.447 19.000 -0.638 0.000 1.011 20 A HN 2.076 nan 8.150 nan 0.000 0.494 21 S N 0.754 116.349 115.700 -0.176 0.000 2.511 21 S HA 0.322 4.793 4.470 0.001 0.000 0.214 21 S C 0.538 175.125 174.600 -0.023 0.000 0.997 21 S CA 0.551 58.704 58.200 -0.077 0.000 0.908 21 S CB -0.426 62.745 63.200 -0.049 0.000 0.803 21 S HN 1.900 nan 8.310 nan 0.000 0.504 22 S N 0.362 116.072 115.700 0.017 0.000 2.588 22 S HA 0.479 4.949 4.470 0.001 0.000 0.269 22 S C 0.635 175.273 174.600 0.063 0.000 1.157 22 S CA 0.013 58.232 58.200 0.032 0.000 0.824 22 S CB 0.891 64.112 63.200 0.034 0.000 1.126 22 S HN 0.443 nan 8.310 nan 0.000 0.464 23 S N 0.943 116.674 115.700 0.051 0.000 2.465 23 S HA -0.097 4.373 4.470 0.001 0.000 0.241 23 S C 0.997 175.649 174.600 0.087 0.000 1.000 23 S CA 1.049 59.288 58.200 0.065 0.000 0.964 23 S CB -0.814 62.413 63.200 0.046 0.000 0.763 23 S HN 0.698 nan 8.310 nan 0.000 0.512 24 N N 0.112 118.859 118.700 0.077 0.000 2.398 24 N HA 0.095 4.835 4.740 0.001 0.000 0.188 24 N C 0.915 176.459 175.510 0.056 0.000 1.122 24 N CA 0.171 53.257 53.050 0.060 0.000 0.866 24 N CB -0.211 38.292 38.487 0.027 0.000 0.970 24 N HN 0.587 nan 8.380 nan 0.000 0.462 25 Y N 1.358 121.645 120.300 -0.022 0.000 2.053 25 Y HA -0.351 4.200 4.550 0.001 0.000 0.277 25 Y C 2.460 178.311 175.900 -0.081 0.000 1.159 25 Y CA 1.705 59.769 58.100 -0.061 0.000 1.125 25 Y CB -0.555 37.873 38.460 -0.053 0.000 0.969 25 Y HN 0.058 nan 8.280 nan 0.000 0.492 26 c N 0.832 119.458 118.600 0.043 0.000 2.413 26 c HA -0.216 4.355 4.570 0.001 0.000 0.276 26 c C 2.543 176.575 174.090 -0.096 0.000 1.236 26 c CA 1.410 57.719 56.329 -0.033 0.000 1.735 26 c CB -1.452 41.149 42.510 0.151 0.000 2.031 26 c HN 0.656 nan 8.230 nan 0.000 0.474 27 N N 0.719 119.445 118.700 0.043 0.000 2.061 27 N HA -0.175 4.566 4.740 0.001 0.000 0.193 27 N C 1.720 177.196 175.510 -0.056 0.000 1.030 27 N CA 1.550 54.643 53.050 0.072 0.000 0.856 27 N CB -0.621 37.913 38.487 0.078 0.000 1.023 27 N HN 0.643 nan 8.380 nan 0.000 0.424 28 Q N -0.409 119.305 119.800 -0.143 0.000 2.020 28 Q HA 0.031 4.372 4.340 0.001 0.000 0.202 28 Q C 2.041 177.873 176.000 -0.281 0.000 0.982 28 Q CA 1.212 56.900 55.803 -0.191 0.000 0.838 28 Q CB -0.037 28.582 28.738 -0.198 0.000 0.899 28 Q HN 0.288 nan 8.270 nan 0.000 0.423 29 M N -0.573 118.736 119.600 -0.485 0.000 2.156 29 M HA -0.068 4.412 4.480 0.001 0.000 0.264 29 M C 2.044 178.183 176.300 -0.269 0.000 1.067 29 M CA 1.237 56.182 55.300 -0.591 0.000 1.131 29 M CB -0.597 31.251 32.600 -1.254 0.000 1.368 29 M HN 0.326 nan 8.290 nan 0.000 0.416 30 M N 0.072 119.547 119.600 -0.207 0.000 2.117 30 M HA -0.192 4.288 4.480 0.001 0.000 0.262 30 M C 2.106 178.361 176.300 -0.074 0.000 1.065 30 M CA 1.550 56.770 55.300 -0.134 0.000 1.114 30 M CB -1.282 31.082 32.600 -0.393 0.000 1.361 30 M HN 0.139 nan 8.290 nan 0.000 0.408 31 K N 1.200 121.557 120.400 -0.073 0.000 1.984 31 K HA -0.096 4.225 4.320 0.001 0.000 0.209 31 K C 2.060 178.628 176.600 -0.055 0.000 1.046 31 K CA 2.397 58.658 56.287 -0.042 0.000 0.934 31 K CB -0.699 31.778 32.500 -0.038 0.000 0.717 31 K HN 0.322 nan 8.250 nan 0.000 0.438 32 S N -0.038 115.608 115.700 -0.090 0.000 2.419 32 S HA -0.094 4.376 4.470 0.001 0.000 0.235 32 S C 1.596 176.157 174.600 -0.066 0.000 1.019 32 S CA 0.656 58.804 58.200 -0.085 0.000 0.982 32 S CB -0.303 62.824 63.200 -0.121 0.000 0.789 32 S HN 0.238 nan 8.310 nan 0.000 0.490 33 R N 1.387 121.851 120.500 -0.059 0.000 2.334 33 R HA 0.275 4.615 4.340 0.001 0.000 0.220 33 R C -0.042 176.241 176.300 -0.029 0.000 0.917 33 R CA 0.329 56.411 56.100 -0.030 0.000 1.073 33 R CB -1.385 28.928 30.300 0.022 0.000 1.056 33 R HN 0.660 nan 8.270 nan 0.000 0.506 34 N N 0.120 118.805 118.700 -0.025 0.000 2.747 34 N HA -0.170 4.571 4.740 0.001 0.000 0.249 34 N C 0.292 175.797 175.510 -0.008 0.000 1.107 34 N CA 0.280 53.324 53.050 -0.011 0.000 0.707 34 N CB -1.269 37.213 38.487 -0.008 0.000 1.054 34 N HN 0.197 nan 8.380 nan 0.000 0.555 35 L N -0.829 120.383 121.223 -0.019 0.000 2.558 35 L HA 0.067 4.407 4.340 0.001 0.000 0.225 35 L C 1.892 178.784 176.870 0.037 0.000 1.128 35 L CA 1.325 56.151 54.840 -0.024 0.000 0.868 35 L CB -0.146 41.859 42.059 -0.089 0.000 1.006 35 L HN 0.403 nan 8.230 nan 0.000 0.454 36 T N -4.989 109.610 114.554 0.076 0.000 3.174 36 T HA 0.084 4.434 4.350 0.001 0.000 0.269 36 T C 1.397 176.224 174.700 0.212 0.000 1.017 36 T CA -0.403 61.796 62.100 0.166 0.000 0.899 36 T CB 0.294 69.266 68.868 0.173 0.000 1.077 36 T HN 0.082 nan 8.240 nan 0.000 0.552 37 K N 1.308 121.792 120.400 0.140 0.000 2.025 37 K HA -0.100 4.220 4.320 0.001 0.000 0.207 37 K C 1.118 177.844 176.600 0.211 0.000 1.049 37 K CA 1.668 58.042 56.287 0.145 0.000 0.933 37 K CB 0.008 32.552 32.500 0.072 0.000 0.714 37 K HN 0.278 nan 8.250 nan 0.000 0.438 38 D N 0.001 120.473 120.400 0.120 0.000 2.324 38 D HA 0.010 4.650 4.640 0.001 0.000 0.212 38 D C 0.430 176.597 176.300 -0.221 0.000 0.984 38 D CA 0.525 54.525 54.000 0.000 0.000 0.885 38 D CB 0.533 41.318 40.800 -0.024 0.000 0.996 38 D HN 0.335 nan 8.370 nan 0.000 0.505 39 R N -1.249 119.204 120.500 -0.078 0.000 2.728 39 R HA 0.403 4.743 4.340 0.001 0.000 0.274 39 R C -1.347 175.046 176.300 0.156 0.000 1.030 39 R CA -0.749 55.238 56.100 -0.188 0.000 0.876 39 R CB 0.369 30.571 30.300 -0.163 0.000 1.259 39 R HN -0.182 nan 8.270 nan 0.000 0.468 40 c N 1.789 120.512 118.600 0.204 0.000 2.442 40 c HA 0.235 4.806 4.570 0.001 0.000 0.362 40 c C 0.614 174.808 174.090 0.173 0.000 1.242 40 c CA -0.282 56.186 56.329 0.233 0.000 1.741 40 c CB -0.534 42.075 42.510 0.163 0.000 2.378 40 c HN 0.644 nan 8.230 nan 0.000 0.549 41 K N 5.817 126.338 120.400 0.201 0.000 2.412 41 K HA 0.082 4.402 4.320 0.001 0.000 0.284 41 K C -1.230 175.499 176.600 0.215 0.000 1.046 41 K CA -0.805 55.565 56.287 0.138 0.000 0.999 41 K CB 0.850 33.388 32.500 0.063 0.000 0.941 41 K HN 0.387 nan 8.250 nan 0.000 0.474 42 P HA -0.126 nan 4.420 nan 0.000 0.217 42 P C 0.049 177.468 177.300 0.198 0.000 1.151 42 P CA 0.743 63.931 63.100 0.146 0.000 0.828 42 P CB -0.034 31.714 31.700 0.079 0.000 0.788 43 V N -3.916 116.080 119.914 0.137 0.000 2.971 43 V HA 0.822 4.942 4.120 0.001 0.000 0.309 43 V C -1.393 174.695 176.094 -0.011 0.000 1.130 43 V CA -1.163 61.191 62.300 0.091 0.000 0.964 43 V CB 2.043 33.907 31.823 0.069 0.000 1.029 43 V HN -0.045 nan 8.190 nan 0.000 0.427 44 N N 0.645 119.289 118.700 -0.094 0.000 2.504 44 N HA 0.706 5.446 4.740 0.001 0.000 0.268 44 N C -1.285 174.015 175.510 -0.349 0.000 1.184 44 N CA -0.102 52.786 53.050 -0.270 0.000 0.875 44 N CB 2.761 40.987 38.487 -0.435 0.000 1.630 44 N HN 0.979 nan 8.380 nan 0.000 0.486 45 T N 2.058 116.297 114.554 -0.526 0.000 2.841 45 T HA 0.570 4.920 4.350 0.001 0.000 0.283 45 T C -1.015 173.246 174.700 -0.730 0.000 1.000 45 T CA -0.214 61.531 62.100 -0.593 0.000 0.977 45 T CB 0.348 68.636 68.868 -0.966 0.000 0.979 45 T HN 0.252 nan 8.240 nan 0.000 0.446 46 F N 1.379 121.162 119.950 -0.279 0.000 2.450 46 F HA 0.642 5.169 4.527 0.000 0.000 0.332 46 F C -0.044 175.523 175.800 -0.389 0.000 1.093 46 F CA -0.967 56.856 58.000 -0.295 0.000 1.003 46 F CB 1.597 40.471 39.000 -0.210 0.000 1.151 46 F HN 0.167 nan 8.300 nan 0.000 0.474 47 V N 2.834 122.650 119.914 -0.164 0.000 2.409 47 V HA 0.251 4.372 4.120 0.001 0.000 0.291 47 V C -0.306 175.676 176.094 -0.187 0.000 1.020 47 V CA -0.854 61.370 62.300 -0.127 0.000 0.848 47 V CB 1.244 33.086 31.823 0.031 0.000 0.990 47 V HN 0.664 nan 8.190 nan 0.000 0.430 48 H N 4.115 123.227 119.070 0.070 0.000 2.553 48 H HA 0.489 5.045 4.556 0.001 0.000 0.222 48 H C -0.216 175.134 175.328 0.038 0.000 1.779 48 H CA -0.120 55.952 56.048 0.039 0.000 1.241 48 H CB 0.343 30.098 29.762 -0.012 0.000 1.647 48 H HN 0.634 nan 8.280 nan 0.000 0.523 49 E N 0.544 120.819 120.200 0.126 0.000 2.446 49 E HA 0.195 4.546 4.350 0.001 0.000 0.276 49 E C -0.104 176.548 176.600 0.087 0.000 0.969 49 E CA -0.781 55.679 56.400 0.099 0.000 0.800 49 E CB 1.827 31.583 29.700 0.094 0.000 1.341 49 E HN 0.331 nan 8.360 nan 0.000 0.460 50 S N 0.185 115.929 115.700 0.073 0.000 2.579 50 S HA 0.118 4.589 4.470 0.001 0.000 0.275 50 S C 1.359 176.004 174.600 0.076 0.000 1.345 50 S CA -0.560 57.680 58.200 0.066 0.000 1.031 50 S CB 0.536 63.767 63.200 0.052 0.000 0.892 50 S HN 0.612 nan 8.310 nan 0.000 0.529 51 L N 1.765 123.034 121.223 0.076 0.000 2.042 51 L HA -0.140 4.200 4.340 0.001 0.000 0.210 51 L C 2.809 179.720 176.870 0.068 0.000 1.076 51 L CA 2.032 56.925 54.840 0.090 0.000 0.749 51 L CB -1.283 40.826 42.059 0.084 0.000 0.893 51 L HN 1.013 nan 8.230 nan 0.000 0.432 52 A N -0.324 122.526 122.820 0.050 0.000 1.940 52 A HA -0.268 4.053 4.320 0.001 0.000 0.219 52 A C 1.756 179.360 177.584 0.032 0.000 1.176 52 A CA 2.126 54.183 52.037 0.034 0.000 0.631 52 A CB -0.546 18.472 19.000 0.031 0.000 0.814 52 A HN 0.482 nan 8.150 nan 0.000 0.446 53 D N -0.726 119.700 120.400 0.044 0.000 2.224 53 D HA -0.030 4.610 4.640 0.001 0.000 0.205 53 D C 1.960 178.285 176.300 0.043 0.000 0.965 53 D CA 1.059 55.086 54.000 0.044 0.000 0.852 53 D CB -0.171 40.661 40.800 0.053 0.000 0.947 53 D HN 0.255 nan 8.370 nan 0.000 0.494 54 V N 0.662 120.614 119.914 0.063 0.000 2.407 54 V HA -0.184 3.936 4.120 0.001 0.000 0.245 54 V C 2.357 178.448 176.094 -0.004 0.000 1.041 54 V CA 1.256 63.600 62.300 0.075 0.000 1.040 54 V CB -0.448 31.481 31.823 0.176 0.000 0.671 54 V HN 0.131 nan 8.190 nan 0.000 0.455 55 Q N 0.332 120.125 119.800 -0.010 0.000 2.152 55 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 55 Q C 2.321 178.265 176.000 -0.093 0.000 0.985 55 Q CA 1.881 57.639 55.803 -0.075 0.000 0.863 55 Q CB -0.485 28.227 28.738 -0.043 0.000 0.904 55 Q HN 0.662 nan 8.270 nan 0.000 0.422 56 A N 0.361 123.151 122.820 -0.051 0.000 2.131 56 A HA -0.121 4.199 4.320 0.001 0.000 0.220 56 A C 2.222 179.744 177.584 -0.103 0.000 1.158 56 A CA 1.023 53.028 52.037 -0.054 0.000 0.665 56 A CB -0.494 18.500 19.000 -0.010 0.000 0.795 56 A HN 0.228 nan 8.150 nan 0.000 0.460 57 V N -0.929 118.915 119.914 -0.117 0.000 2.594 57 V HA -0.315 3.805 4.120 0.001 0.000 0.253 57 V C 2.331 178.274 176.094 -0.252 0.000 1.069 57 V CA 1.815 64.023 62.300 -0.153 0.000 1.082 57 V CB -1.249 30.513 31.823 -0.101 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.815 119.217 118.600 -0.329 0.000 2.443 58 c HA -0.042 4.528 4.570 0.001 0.000 0.290 58 c C 2.532 176.192 174.090 -0.717 0.000 1.476 58 c CA 1.141 57.082 56.329 -0.647 0.000 1.772 58 c CB -1.599 40.595 42.510 -0.527 0.000 1.714 58 c HN 0.741 nan 8.230 nan 0.000 0.562 59 S N -1.477 114.006 115.700 -0.362 0.000 2.593 59 S HA 0.215 4.686 4.470 0.001 0.000 0.236 59 S C 0.358 174.888 174.600 -0.117 0.000 0.991 59 S CA -0.392 57.687 58.200 -0.202 0.000 0.963 59 S CB 0.033 63.184 63.200 -0.081 0.000 0.865 59 S HN 0.707 nan 8.310 nan 0.000 0.488 60 Q N 1.355 121.032 119.800 -0.206 0.000 2.963 60 Q HA 0.390 4.730 4.340 0.001 0.000 0.196 60 Q C -0.403 175.525 176.000 -0.120 0.000 1.137 60 Q CA -0.841 54.727 55.803 -0.393 0.000 0.567 60 Q CB 0.243 28.460 28.738 -0.869 0.000 4.889 60 Q HN 0.258 nan 8.270 nan 0.000 0.337 61 K N 2.475 122.715 120.400 -0.266 0.000 2.382 61 K HA -0.011 4.309 4.320 0.001 0.000 0.286 61 K C -0.443 176.175 176.600 0.030 0.000 1.062 61 K CA 0.075 56.373 56.287 0.018 0.000 1.000 61 K CB -0.031 32.482 32.500 0.021 0.000 0.954 61 K HN 0.380 nan 8.250 nan 0.000 0.470 62 N N 3.862 122.568 118.700 0.009 0.000 2.475 62 N HA 0.088 4.829 4.740 0.001 0.000 0.267 62 N C -0.750 174.601 175.510 -0.265 0.000 1.169 62 N CA -0.303 52.524 53.050 -0.372 0.000 0.947 62 N CB 0.713 39.057 38.487 -0.237 0.000 1.061 62 N HN 0.343 nan 8.380 nan 0.000 0.466 63 V N 0.196 119.908 119.914 -0.338 0.000 3.159 63 V HA 0.819 4.939 4.120 0.001 0.000 0.308 63 V C -0.378 175.602 176.094 -0.191 0.000 1.190 63 V CA -1.180 61.002 62.300 -0.197 0.000 1.037 63 V CB 1.000 32.737 31.823 -0.144 0.000 1.060 63 V HN 0.704 nan 8.190 nan 0.000 0.437 64 A N 0.801 123.547 122.820 -0.123 0.000 2.340 64 A HA 0.666 4.987 4.320 0.001 0.000 0.268 64 A C 0.403 177.934 177.584 -0.089 0.000 1.100 64 A CA -0.159 51.818 52.037 -0.101 0.000 0.803 64 A CB 0.127 19.087 19.000 -0.068 0.000 1.043 64 A HN 1.268 nan 8.150 nan 0.000 0.488 65 c N 1.082 119.637 118.600 -0.075 0.000 2.580 65 c HA 0.226 4.796 4.570 0.001 0.000 0.371 65 c C 2.027 176.101 174.090 -0.026 0.000 1.308 65 c CA -0.534 55.769 56.329 -0.043 0.000 2.428 65 c CB 0.222 42.719 42.510 -0.021 0.000 2.529 65 c HN 1.050 nan 8.230 nan 0.000 0.657 66 K N 1.611 122.010 120.400 -0.003 0.000 2.103 66 K HA -0.176 4.145 4.320 0.001 0.000 0.207 66 K C 1.670 178.270 176.600 -0.001 0.000 1.048 66 K CA 1.921 58.210 56.287 0.003 0.000 0.930 66 K CB -0.176 32.338 32.500 0.024 0.000 0.716 66 K HN 0.767 nan 8.250 nan 0.000 0.444 67 N N -0.383 118.315 118.700 -0.004 0.000 2.461 67 N HA -0.043 4.697 4.740 0.001 0.000 0.188 67 N C 1.025 176.522 175.510 -0.022 0.000 1.134 67 N CA 1.273 54.315 53.050 -0.014 0.000 0.878 67 N CB 0.623 39.095 38.487 -0.025 0.000 0.972 67 N HN 0.276 nan 8.380 nan 0.000 0.456 68 G N -0.568 108.217 108.800 -0.026 0.000 2.195 68 G HA2 -0.259 3.702 3.960 0.001 0.000 0.224 68 G HA3 -0.259 3.702 3.960 0.001 0.000 0.224 68 G C -0.233 174.645 174.900 -0.037 0.000 0.990 68 G CA -0.019 45.063 45.100 -0.030 0.000 0.639 68 G HN 0.479 nan 8.290 nan 0.000 0.514 69 Q N 0.523 120.298 119.800 -0.041 0.000 2.432 69 Q HA 0.418 4.758 4.340 0.001 0.000 0.264 69 Q C 1.474 177.439 176.000 -0.059 0.000 1.035 69 Q CA 1.033 56.809 55.803 -0.045 0.000 0.908 69 Q CB 0.503 29.212 28.738 -0.049 0.000 1.280 69 Q HN 0.492 nan 8.270 nan 0.000 0.455 70 T N -2.470 112.051 114.554 -0.056 0.000 3.176 70 T HA 0.055 4.405 4.350 0.001 0.000 0.263 70 T C 0.373 175.008 174.700 -0.108 0.000 1.021 70 T CA -0.411 61.638 62.100 -0.085 0.000 0.905 70 T CB -0.071 68.760 68.868 -0.063 0.000 1.057 70 T HN 0.613 nan 8.240 nan 0.000 0.558 71 N N 0.510 119.168 118.700 -0.069 0.000 2.376 71 N HA 0.164 4.905 4.740 0.001 0.000 0.249 71 N C -0.477 174.966 175.510 -0.112 0.000 1.140 71 N CA -0.465 52.578 53.050 -0.012 0.000 0.870 71 N CB -0.736 37.821 38.487 0.116 0.000 1.124 71 N HN 0.266 nan 8.380 nan 0.000 0.505 72 c N 0.534 118.953 118.600 -0.301 0.000 2.365 72 c HA 0.600 5.170 4.570 0.001 0.000 0.349 72 c C -0.785 172.909 174.090 -0.660 0.000 1.191 72 c CA -0.257 55.905 56.329 -0.278 0.000 2.114 72 c CB -0.162 42.249 42.510 -0.166 0.000 2.367 72 c HN 0.461 nan 8.230 nan 0.000 0.530 73 Y N 0.961 121.193 120.300 -0.113 0.000 2.470 73 Y HA 0.445 4.995 4.550 0.001 0.000 0.341 73 Y C -0.112 175.689 175.900 -0.165 0.000 1.021 73 Y CA -0.445 57.577 58.100 -0.131 0.000 1.025 73 Y CB 1.191 39.567 38.460 -0.141 0.000 1.266 73 Y HN 0.597 nan 8.280 nan 0.000 0.448 74 Q N 2.234 122.009 119.800 -0.042 0.000 2.282 74 Q HA 0.515 4.856 4.340 0.001 0.000 0.260 74 Q C -0.621 175.308 176.000 -0.118 0.000 0.964 74 Q CA -0.882 54.872 55.803 -0.081 0.000 0.880 74 Q CB 1.496 30.179 28.738 -0.091 0.000 1.286 74 Q HN 0.807 nan 8.270 nan 0.000 0.445 75 S N 3.107 118.783 115.700 -0.040 0.000 2.549 75 S HA 0.044 4.514 4.470 0.001 0.000 0.283 75 S C 0.447 175.127 174.600 0.134 0.000 1.320 75 S CA -0.328 57.868 58.200 -0.007 0.000 1.058 75 S CB 0.302 63.547 63.200 0.075 0.000 0.882 75 S HN 0.648 nan 8.310 nan 0.000 0.498 76 Y N 2.435 122.820 120.300 0.142 0.000 2.200 76 Y HA 0.062 4.612 4.550 0.000 0.000 0.290 76 Y C 1.870 177.920 175.900 0.250 0.000 1.137 76 Y CA 0.521 58.706 58.100 0.141 0.000 1.163 76 Y CB -0.695 37.815 38.460 0.084 0.000 0.988 76 Y HN 0.588 nan 8.280 nan 0.000 0.518 77 S N -0.482 115.419 115.700 0.336 0.000 2.654 77 S HA 0.350 4.820 4.470 0.001 0.000 0.283 77 S C 0.234 174.799 174.600 -0.059 0.000 1.180 77 S CA -0.662 57.633 58.200 0.158 0.000 1.021 77 S CB 0.945 64.206 63.200 0.102 0.000 1.018 77 S HN 0.340 nan 8.310 nan 0.000 0.532 78 T N 0.657 115.040 114.554 -0.284 0.000 2.868 78 T HA 0.628 4.978 4.350 0.001 0.000 0.292 78 T C -0.208 174.424 174.700 -0.112 0.000 1.028 78 T CA -0.531 61.342 62.100 -0.378 0.000 1.059 78 T CB 0.195 68.837 68.868 -0.377 0.000 0.991 78 T HN 0.487 nan 8.240 nan 0.000 0.531 79 M N 1.584 121.151 119.600 -0.055 0.000 2.572 79 M HA 0.384 4.864 4.480 0.001 0.000 0.299 79 M C -0.007 176.319 176.300 0.043 0.000 1.205 79 M CA -0.943 54.369 55.300 0.020 0.000 0.876 79 M CB 2.592 35.231 32.600 0.065 0.000 1.728 79 M HN 0.724 nan 8.290 nan 0.000 0.458 80 S N 3.220 118.963 115.700 0.072 0.000 2.481 80 S HA 0.598 5.068 4.470 0.001 0.000 0.276 80 S C -0.644 174.070 174.600 0.191 0.000 1.247 80 S CA -0.616 57.646 58.200 0.104 0.000 1.053 80 S CB -0.316 62.939 63.200 0.092 0.000 0.925 80 S HN 0.561 nan 8.310 nan 0.000 0.491 81 I N 1.807 122.478 120.570 0.168 0.000 2.969 81 I HA 0.667 4.837 4.170 0.001 0.000 0.307 81 I C -0.835 175.381 176.117 0.165 0.000 1.149 81 I CA -0.766 60.624 61.300 0.150 0.000 1.008 81 I CB 2.447 40.494 38.000 0.078 0.000 1.232 81 I HN 0.304 nan 8.210 nan 0.000 0.435 82 T N 2.391 117.035 114.554 0.150 0.000 2.792 82 T HA 0.366 4.717 4.350 0.001 0.000 0.280 82 T C -0.927 173.852 174.700 0.131 0.000 0.990 82 T CA -0.348 61.854 62.100 0.170 0.000 0.960 82 T CB 1.058 70.073 68.868 0.244 0.000 0.939 82 T HN 0.508 nan 8.240 nan 0.000 0.439 83 D N 1.791 122.249 120.400 0.097 0.000 2.177 83 D HA 0.407 5.048 4.640 0.001 0.000 0.247 83 D C -0.566 175.804 176.300 0.117 0.000 1.063 83 D CA -0.203 53.834 54.000 0.063 0.000 0.867 83 D CB 1.409 42.240 40.800 0.052 0.000 1.168 83 D HN 0.500 nan 8.370 nan 0.000 0.445 84 c N 3.233 121.891 118.600 0.097 0.000 2.340 84 c HA 0.521 5.092 4.570 0.001 0.000 0.323 84 c C 0.049 174.262 174.090 0.206 0.000 1.260 84 c CA -0.930 55.487 56.329 0.147 0.000 1.464 84 c CB 0.405 42.928 42.510 0.022 0.000 2.156 84 c HN 0.410 nan 8.230 nan 0.000 0.476 85 R N 1.829 122.501 120.500 0.287 0.000 2.621 85 R HA 0.478 4.818 4.340 0.001 0.000 0.292 85 R C -0.606 175.826 176.300 0.220 0.000 0.969 85 R CA -0.579 55.662 56.100 0.235 0.000 0.887 85 R CB 1.985 32.359 30.300 0.124 0.000 1.180 85 R HN 0.753 nan 8.270 nan 0.000 0.450 86 E N 2.012 122.254 120.200 0.070 0.000 2.413 86 E HA -0.008 4.343 4.350 0.001 0.000 0.263 86 E C -0.148 176.373 176.600 -0.131 0.000 1.015 86 E CA 0.193 56.439 56.400 -0.257 0.000 0.916 86 E CB 0.854 30.426 29.700 -0.213 0.000 0.947 86 E HN 0.574 nan 8.360 nan 0.000 0.440 87 T N 0.417 114.863 114.554 -0.180 0.000 2.902 87 T HA 0.347 4.697 4.350 0.001 0.000 0.280 87 T C 1.230 175.885 174.700 -0.076 0.000 0.992 87 T CA -0.360 61.689 62.100 -0.085 0.000 1.015 87 T CB 1.630 70.460 68.868 -0.064 0.000 1.044 87 T HN 0.465 nan 8.240 nan 0.000 0.520 88 G N 0.210 108.984 108.800 -0.042 0.000 2.498 88 G HA2 -0.082 3.879 3.960 0.001 0.000 0.219 88 G HA3 -0.082 3.879 3.960 0.001 0.000 0.219 88 G C 1.411 176.289 174.900 -0.036 0.000 1.119 88 G CA 0.395 45.476 45.100 -0.032 0.000 0.766 88 G HN 0.684 nan 8.290 nan 0.000 0.552 89 S N -0.311 115.363 115.700 -0.044 0.000 2.593 89 S HA 0.197 4.667 4.470 0.001 0.000 0.217 89 S C 1.287 175.853 174.600 -0.057 0.000 0.966 89 S CA -0.210 57.965 58.200 -0.041 0.000 0.914 89 S CB 0.093 63.273 63.200 -0.035 0.000 0.776 89 S HN 0.312 nan 8.310 nan 0.000 0.523 90 S N 2.715 118.362 115.700 -0.088 0.000 2.537 90 S HA 0.190 4.661 4.470 0.001 0.000 0.286 90 S C -0.267 174.300 174.600 -0.056 0.000 1.299 90 S CA -0.005 58.126 58.200 -0.114 0.000 1.067 90 S CB 0.168 63.242 63.200 -0.211 0.000 0.864 90 S HN 0.324 nan 8.310 nan 0.000 0.494 91 K N 5.009 125.387 120.400 -0.037 0.000 2.656 91 K HA 0.082 4.403 4.320 0.001 0.000 0.253 91 K C -1.461 175.152 176.600 0.021 0.000 1.002 91 K CA -0.637 55.656 56.287 0.010 0.000 0.880 91 K CB 0.740 33.239 32.500 -0.002 0.000 1.232 91 K HN 0.749 nan 8.250 nan 0.000 0.456 92 Y N 6.374 126.661 120.300 -0.023 0.000 2.895 92 Y HA -0.046 4.504 4.550 0.001 0.000 0.334 92 Y C -1.505 174.391 175.900 -0.006 0.000 1.261 92 Y CA -0.180 57.915 58.100 -0.008 0.000 1.560 92 Y CB 0.864 39.322 38.460 -0.002 0.000 1.253 92 Y HN 0.487 nan 8.280 nan 0.000 0.582 93 P HA 0.038 nan 4.420 nan 0.000 0.262 93 P C -0.831 176.218 177.300 -0.419 0.000 1.304 93 P CA 0.366 62.785 63.100 -1.134 0.000 0.859 93 P CB 0.337 31.422 31.700 -1.024 0.000 1.310 94 N N 0.722 119.282 118.700 -0.233 0.000 3.229 94 N HA 0.101 4.842 4.740 0.001 0.000 0.275 94 N C -0.239 175.223 175.510 -0.081 0.000 1.225 94 N CA -0.129 52.850 53.050 -0.119 0.000 1.119 94 N CB -0.135 38.300 38.487 -0.086 0.000 1.392 94 N HN 0.119 nan 8.380 nan 0.000 0.520 95 c N 1.203 119.772 118.600 -0.052 0.000 2.637 95 c HA 0.578 5.148 4.570 0.001 0.000 0.418 95 c C 1.092 175.132 174.090 -0.084 0.000 1.319 95 c CA -0.742 55.561 56.329 -0.043 0.000 1.949 95 c CB -0.718 41.868 42.510 0.126 0.000 2.639 95 c HN 0.585 nan 8.230 nan 0.000 0.594 96 A N 3.104 125.741 122.820 -0.305 0.000 2.393 96 A HA 0.848 5.168 4.320 0.001 0.000 0.306 96 A C -1.447 175.819 177.584 -0.530 0.000 1.050 96 A CA -0.380 51.521 52.037 -0.226 0.000 0.724 96 A CB 0.792 19.721 19.000 -0.120 0.000 1.248 96 A HN 0.799 nan 8.150 nan 0.000 0.424 97 Y N 0.564 120.878 120.300 0.024 0.000 2.512 97 Y HA 0.590 5.141 4.550 0.000 0.000 0.348 97 Y C 0.129 176.055 175.900 0.044 0.000 0.990 97 Y CA -0.952 57.171 58.100 0.038 0.000 1.033 97 Y CB 2.136 40.628 38.460 0.053 0.000 1.259 97 Y HN 0.627 nan 8.280 nan 0.000 0.461 98 K N 1.242 121.755 120.400 0.190 0.000 2.201 98 K HA 0.405 4.726 4.320 0.001 0.000 0.278 98 K C -0.889 175.814 176.600 0.171 0.000 1.027 98 K CA -0.240 56.127 56.287 0.133 0.000 0.909 98 K CB 0.793 33.348 32.500 0.091 0.000 1.062 98 K HN 0.638 nan 8.250 nan 0.000 0.465 99 T N 3.959 118.603 114.554 0.149 0.000 2.771 99 T HA 0.362 4.713 4.350 0.001 0.000 0.291 99 T C -0.714 174.047 174.700 0.103 0.000 0.954 99 T CA -0.324 61.869 62.100 0.156 0.000 1.045 99 T CB 0.776 69.747 68.868 0.171 0.000 0.917 99 T HN 0.582 nan 8.240 nan 0.000 0.484 100 T N 4.510 119.122 114.554 0.095 0.000 2.841 100 T HA 0.354 4.705 4.350 0.001 0.000 0.285 100 T C -0.312 174.415 174.700 0.045 0.000 0.991 100 T CA -0.859 61.277 62.100 0.061 0.000 0.966 100 T CB 1.404 70.309 68.868 0.061 0.000 0.962 100 T HN 0.507 nan 8.240 nan 0.000 0.438 101 Q N 1.466 121.275 119.800 0.016 0.000 2.230 101 Q HA 0.809 5.149 4.340 0.001 0.000 0.248 101 Q C -0.454 175.555 176.000 0.015 0.000 0.915 101 Q CA -0.928 54.873 55.803 -0.002 0.000 0.900 101 Q CB 1.738 30.446 28.738 -0.049 0.000 1.229 101 Q HN 0.793 nan 8.270 nan 0.000 0.439 102 A N 2.177 125.012 122.820 0.026 0.000 2.586 102 A HA 0.547 4.867 4.320 0.001 0.000 0.290 102 A C -1.658 175.945 177.584 0.031 0.000 1.086 102 A CA -0.778 51.277 52.037 0.029 0.000 0.665 102 A CB 1.751 20.777 19.000 0.044 0.000 1.279 102 A HN 0.687 nan 8.150 nan 0.000 0.423 103 N N 0.898 119.610 118.700 0.020 0.000 2.540 103 N HA 0.439 5.179 4.740 0.001 0.000 0.275 103 N C -1.390 174.112 175.510 -0.014 0.000 1.053 103 N CA -0.121 52.931 53.050 0.003 0.000 0.876 103 N CB 0.968 39.448 38.487 -0.013 0.000 1.284 103 N HN 0.636 nan 8.380 nan 0.000 0.518 104 K N 1.215 121.605 120.400 -0.017 0.000 2.533 104 K HA 0.297 4.617 4.320 0.001 0.000 0.284 104 K C -1.193 175.368 176.600 -0.065 0.000 1.025 104 K CA -0.766 55.508 56.287 -0.021 0.000 0.900 104 K CB 1.465 34.007 32.500 0.070 0.000 1.519 104 K HN 0.460 nan 8.250 nan 0.000 0.432 105 H N 0.691 119.792 119.070 0.051 0.000 2.562 105 H HA 0.310 4.866 4.556 0.001 0.000 0.352 105 H C 0.004 175.340 175.328 0.014 0.000 1.125 105 H CA -0.291 55.777 56.048 0.034 0.000 1.379 105 H CB 0.553 30.327 29.762 0.021 0.000 1.464 105 H HN 0.387 nan 8.280 nan 0.000 0.563 106 I N 0.006 120.637 120.570 0.100 0.000 2.648 106 I HA 0.549 4.720 4.170 0.001 0.000 0.304 106 I C -0.897 175.119 176.117 -0.168 0.000 1.009 106 I CA -0.883 60.381 61.300 -0.061 0.000 1.114 106 I CB 1.767 39.781 38.000 0.023 0.000 1.293 106 I HN 0.400 nan 8.210 nan 0.000 0.449 107 I N 5.989 126.327 120.570 -0.388 0.000 2.418 107 I HA 0.515 4.685 4.170 0.001 0.000 0.287 107 I C -0.432 175.410 176.117 -0.459 0.000 1.008 107 I CA -0.930 60.180 61.300 -0.317 0.000 1.104 107 I CB 1.925 39.781 38.000 -0.239 0.000 1.264 107 I HN 0.574 nan 8.210 nan 0.000 0.438 108 V N 2.662 122.419 119.914 -0.261 0.000 3.001 108 V HA 0.943 5.064 4.120 0.001 0.000 0.314 108 V C -0.142 175.901 176.094 -0.084 0.000 1.099 108 V CA -0.741 61.421 62.300 -0.230 0.000 0.989 108 V CB 1.752 33.434 31.823 -0.234 0.000 1.040 108 V HN 0.737 nan 8.190 nan 0.000 0.434 109 A N 1.618 124.425 122.820 -0.021 0.000 2.306 109 A HA 0.803 5.123 4.320 0.001 0.000 0.314 109 A C -0.147 177.373 177.584 -0.107 0.000 1.164 109 A CA -0.356 51.693 52.037 0.019 0.000 0.822 109 A CB 0.645 19.709 19.000 0.106 0.000 1.130 109 A HN 1.179 nan 8.150 nan 0.000 0.496 110 c N 1.092 119.593 118.600 -0.165 0.000 2.614 110 c HA 0.877 5.447 4.570 0.001 0.000 0.320 110 c C 0.070 173.872 174.090 -0.479 0.000 1.200 110 c CA -0.486 55.535 56.329 -0.513 0.000 1.700 110 c CB 1.049 42.885 42.510 -1.123 0.000 2.275 110 c HN 0.975 nan 8.230 nan 0.000 0.492 111 E N -0.104 119.826 120.200 -0.451 0.000 2.437 111 E HA 0.596 4.946 4.350 0.001 0.000 0.280 111 E C -0.213 176.424 176.600 0.061 0.000 1.044 111 E CA -0.258 56.114 56.400 -0.046 0.000 0.826 111 E CB 2.146 31.844 29.700 -0.002 0.000 1.358 111 E HN 1.308 nan 8.360 nan 0.000 0.459 112 G N 1.636 110.554 108.800 0.196 0.000 2.698 112 G HA2 -0.211 3.750 3.960 0.001 0.000 0.225 112 G HA3 -0.211 3.750 3.960 0.001 0.000 0.225 112 G C -0.896 174.114 174.900 0.184 0.000 1.345 112 G CA -0.200 44.983 45.100 0.139 0.000 0.871 112 G HN 0.580 nan 8.290 nan 0.000 0.540 113 N N 0.904 119.661 118.700 0.095 0.000 2.558 113 N HA 0.428 5.168 4.740 0.001 0.000 0.285 113 N C -2.081 173.453 175.510 0.042 0.000 1.112 113 N CA -0.891 52.198 53.050 0.065 0.000 0.857 113 N CB 1.585 40.092 38.487 0.033 0.000 1.376 113 N HN 0.713 nan 8.380 nan 0.000 0.526 114 P HA 0.033 nan 4.420 nan 0.000 0.268 114 P C -0.926 176.432 177.300 0.098 0.000 1.208 114 P CA 0.001 63.133 63.100 0.053 0.000 0.777 114 P CB 0.579 32.294 31.700 0.026 0.000 0.875 115 Y N 2.541 122.802 120.300 -0.065 0.000 2.585 115 Y HA 0.322 4.872 4.550 0.001 0.000 0.354 115 Y C 0.287 176.117 175.900 -0.117 0.000 1.024 115 Y CA -0.421 57.627 58.100 -0.088 0.000 1.321 115 Y CB -0.240 38.155 38.460 -0.108 0.000 1.151 115 Y HN 0.244 nan 8.280 nan 0.000 0.525 116 V N 4.030 123.803 119.914 -0.235 0.000 3.158 116 V HA 0.774 4.895 4.120 0.001 0.000 0.311 116 V C -2.937 172.906 176.094 -0.418 0.000 1.181 116 V CA -3.356 58.772 62.300 -0.287 0.000 1.054 116 V CB 1.977 33.706 31.823 -0.156 0.000 1.085 116 V HN 0.459 nan 8.190 nan 0.000 0.446 117 P HA 0.338 nan 4.420 nan 0.000 0.276 117 P C 0.411 177.300 177.300 -0.686 0.000 1.235 117 P CA 0.211 62.864 63.100 -0.746 0.000 0.772 117 P CB 1.167 32.106 31.700 -1.268 0.000 0.871 118 V N -0.125 119.571 119.914 -0.363 0.000 3.562 118 V HA 0.361 4.481 4.120 0.001 0.000 0.270 118 V C 0.063 176.315 176.094 0.263 0.000 1.418 118 V CA 0.432 62.715 62.300 -0.029 0.000 1.033 118 V CB -0.729 31.093 31.823 -0.002 0.000 0.820 118 V HN 0.563 nan 8.190 nan 0.000 0.441 119 H N -0.239 118.881 119.070 0.085 0.000 2.954 119 H HA 0.580 5.137 4.556 0.001 0.000 0.361 119 H C -1.873 173.590 175.328 0.226 0.000 1.122 119 H CA -1.003 55.186 56.048 0.235 0.000 1.217 119 H CB 1.886 31.704 29.762 0.092 0.000 1.776 119 H HN 0.151 nan 8.280 nan 0.000 0.533 120 F N 4.664 124.323 119.950 -0.486 0.000 2.390 120 F HA 0.222 4.749 4.527 0.000 0.000 0.361 120 F C 0.493 175.808 175.800 -0.809 0.000 1.124 120 F CA -0.191 57.466 58.000 -0.571 0.000 1.149 120 F CB 0.904 39.285 39.000 -1.032 0.000 1.160 120 F HN 0.794 nan 8.300 nan 0.000 0.501 121 D N 3.639 123.561 120.400 -0.795 0.000 2.201 121 D HA 0.371 5.011 4.640 0.001 0.000 0.209 121 D C -0.177 175.985 176.300 -0.231 0.000 0.961 121 D CA 1.202 54.984 54.000 -0.364 0.000 0.861 121 D CB 0.455 41.172 40.800 -0.138 0.000 0.997 121 D HN 0.613 nan 8.370 nan 0.000 0.486 122 A N -1.168 121.387 122.820 -0.442 0.000 2.490 122 A HA 0.547 4.867 4.320 0.001 0.000 0.292 122 A C -1.427 176.058 177.584 -0.165 0.000 1.047 122 A CA -0.264 51.695 52.037 -0.130 0.000 0.632 122 A CB 0.606 19.561 19.000 -0.074 0.000 1.323 122 A HN 0.182 nan 8.150 nan 0.000 0.448 123 S N -0.364 115.380 115.700 0.073 0.000 2.521 123 S HA 0.873 5.344 4.470 0.001 0.000 0.295 123 S C -0.207 174.444 174.600 0.085 0.000 1.098 123 S CA 0.057 58.331 58.200 0.123 0.000 0.999 123 S CB 1.005 64.353 63.200 0.246 0.000 1.034 123 S HN 2.279 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.851 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556