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 9rsa_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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.298 56.287 0.019 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.789 123.004 120.200 0.025 0.000 2.289 2 E HA 0.194 4.545 4.350 0.000 0.000 0.278 2 E C -0.779 175.844 176.600 0.037 0.000 1.032 2 E CA -0.134 56.283 56.400 0.029 0.000 0.854 2 E CB 1.032 30.750 29.700 0.029 0.000 1.046 2 E HN 0.259 nan 8.360 nan 0.000 0.409 3 T N 3.099 117.677 114.554 0.040 0.000 2.906 3 T HA 0.067 4.418 4.350 0.000 0.000 0.320 3 T C 1.105 175.843 174.700 0.062 0.000 1.088 3 T CA 0.398 62.525 62.100 0.046 0.000 1.120 3 T CB 0.976 69.870 68.868 0.044 0.000 1.000 3 T HN 0.676 nan 8.240 nan 0.000 0.550 4 A N 2.666 125.525 122.820 0.064 0.000 1.930 4 A HA 0.091 4.411 4.320 0.000 0.000 0.217 4 A C 2.525 180.178 177.584 0.115 0.000 1.175 4 A CA 1.682 53.772 52.037 0.088 0.000 0.627 4 A CB -1.018 18.024 19.000 0.070 0.000 0.815 4 A HN 0.919 nan 8.150 nan 0.000 0.443 5 A N -0.083 122.786 122.820 0.083 0.000 1.902 5 A HA 0.166 4.487 4.320 0.000 0.000 0.217 5 A C 2.490 180.164 177.584 0.149 0.000 1.181 5 A CA 2.060 54.153 52.037 0.094 0.000 0.623 5 A CB -0.973 18.056 19.000 0.049 0.000 0.818 5 A HN 1.032 nan 8.150 nan 0.000 0.443 6 A N -0.431 122.453 122.820 0.105 0.000 1.930 6 A HA -0.119 4.202 4.320 0.000 0.000 0.217 6 A C 2.112 179.753 177.584 0.093 0.000 1.175 6 A CA 1.899 53.990 52.037 0.090 0.000 0.627 6 A CB -0.406 18.629 19.000 0.058 0.000 0.815 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.282 119.181 120.400 0.104 0.000 2.026 7 K HA -0.160 4.160 4.320 0.000 0.000 0.208 7 K C 1.801 178.475 176.600 0.124 0.000 1.048 7 K CA 1.722 58.064 56.287 0.091 0.000 0.929 7 K CB -0.359 32.200 32.500 0.099 0.000 0.713 7 K HN 0.408 nan 8.250 nan 0.000 0.439 8 F N 2.170 122.159 119.950 0.066 0.000 2.171 8 F HA -0.172 4.355 4.527 0.000 0.000 0.300 8 F C 1.668 177.522 175.800 0.090 0.000 1.090 8 F CA 1.739 59.818 58.000 0.130 0.000 1.293 8 F CB 0.069 39.146 39.000 0.128 0.000 1.013 8 F HN 0.160 nan 8.300 nan 0.000 0.486 9 E N 0.024 120.322 120.200 0.163 0.000 2.072 9 E HA -0.237 4.113 4.350 0.000 0.000 0.191 9 E C 2.275 178.849 176.600 -0.043 0.000 0.985 9 E CA 1.234 57.671 56.400 0.062 0.000 0.801 9 E CB -0.343 29.427 29.700 0.117 0.000 0.750 9 E HN 0.415 nan 8.360 nan 0.000 0.452 10 R N 1.069 121.545 120.500 -0.040 0.000 2.075 10 R HA -0.154 4.186 4.340 0.000 0.000 0.232 10 R C 2.052 178.270 176.300 -0.135 0.000 1.126 10 R CA 1.528 57.593 56.100 -0.060 0.000 0.963 10 R CB 0.071 30.348 30.300 -0.039 0.000 0.858 10 R HN 0.209 nan 8.270 nan 0.000 0.435 11 Q N -1.399 118.222 119.800 -0.298 0.000 2.212 11 Q HA -0.046 4.294 4.340 0.000 0.000 0.199 11 Q C 0.927 176.300 176.000 -1.045 0.000 0.950 11 Q CA 0.796 56.216 55.803 -0.639 0.000 0.863 11 Q CB 0.449 28.706 28.738 -0.802 0.000 0.944 11 Q HN 0.576 nan 8.270 nan 0.000 0.465 12 H N -1.844 116.893 119.070 -0.555 0.000 3.233 12 H HA 0.267 4.823 4.556 0.000 0.000 0.263 12 H C 0.014 175.094 175.328 -0.413 0.000 1.168 12 H CA 0.019 55.634 56.048 -0.722 0.000 1.159 12 H CB 0.954 30.017 29.762 -1.165 0.000 1.593 12 H HN 0.096 nan 8.280 nan 0.000 0.580 13 M N 1.191 120.707 119.600 -0.140 0.000 2.336 13 M HA 0.243 4.724 4.480 0.000 0.000 0.342 13 M C -0.573 175.734 176.300 0.012 0.000 1.128 13 M CA -0.282 54.995 55.300 -0.040 0.000 1.016 13 M CB 1.856 34.457 32.600 0.002 0.000 1.665 13 M HN -0.036 nan 8.290 nan 0.000 0.445 14 D N 0.834 121.209 120.400 -0.042 0.000 2.668 14 D HA 0.297 4.938 4.640 0.000 0.000 0.247 14 D C -0.005 176.296 176.300 0.002 0.000 1.268 14 D CA -0.004 53.963 54.000 -0.056 0.000 0.842 14 D CB 0.758 41.485 40.800 -0.122 0.000 1.399 14 D HN 0.435 nan 8.370 nan 0.000 0.530 15 S N -0.371 115.347 115.700 0.031 0.000 2.489 15 S HA -0.090 4.381 4.470 0.000 0.000 0.228 15 S C 1.857 176.498 174.600 0.068 0.000 0.995 15 S CA 0.707 58.942 58.200 0.058 0.000 0.934 15 S CB 0.077 63.306 63.200 0.048 0.000 0.771 15 S HN 0.522 nan 8.310 nan 0.000 0.522 16 S N 1.444 117.180 115.700 0.061 0.000 2.607 16 S HA 0.036 4.507 4.470 0.000 0.000 0.224 16 S C 0.773 175.410 174.600 0.062 0.000 0.969 16 S CA 0.245 58.475 58.200 0.049 0.000 0.927 16 S CB -0.477 62.740 63.200 0.027 0.000 0.772 16 S HN 0.533 nan 8.310 nan 0.000 0.533 17 T N -2.055 112.567 114.554 0.114 0.000 2.900 17 T HA 0.591 4.941 4.350 0.000 0.000 0.295 17 T C 0.457 175.190 174.700 0.055 0.000 1.044 17 T CA -0.487 61.655 62.100 0.070 0.000 0.995 17 T CB 1.830 70.735 68.868 0.063 0.000 1.072 17 T HN -0.045 nan 8.240 nan 0.000 0.473 18 S N 0.977 116.627 115.700 -0.083 0.000 2.470 18 S HA 0.557 5.027 4.470 0.000 0.000 0.225 18 S C 0.902 175.280 174.600 -0.371 0.000 1.006 18 S CA 0.188 58.322 58.200 -0.110 0.000 0.934 18 S CB -0.150 63.002 63.200 -0.080 0.000 0.778 18 S HN 1.288 nan 8.310 nan 0.000 0.517 19 A N 0.448 122.906 122.820 -0.603 0.000 2.586 19 A HA 0.762 5.082 4.320 0.000 0.000 0.290 19 A C -1.105 175.989 177.584 -0.816 0.000 1.086 19 A CA -0.487 51.033 52.037 -0.861 0.000 0.665 19 A CB 0.159 18.908 19.000 -0.418 0.000 1.279 19 A HN 0.439 nan 8.150 nan 0.000 0.423 20 A N 1.015 123.336 122.820 -0.833 0.000 2.515 20 A HA 0.467 4.788 4.320 0.000 0.000 0.263 20 A C 1.384 178.759 177.584 -0.349 0.000 1.096 20 A CA 0.543 52.090 52.037 -0.818 0.000 0.769 20 A CB -0.583 18.052 19.000 -0.609 0.000 1.040 20 A HN 1.990 nan 8.150 nan 0.000 0.505 21 S N 2.784 118.365 115.700 -0.198 0.000 2.336 21 S HA -0.032 4.438 4.470 0.000 0.000 0.214 21 S C 1.184 175.763 174.600 -0.034 0.000 1.032 21 S CA 1.077 59.233 58.200 -0.073 0.000 1.001 21 S CB -0.765 62.436 63.200 0.001 0.000 0.953 21 S HN 1.570 nan 8.310 nan 0.000 0.430 22 S N -0.268 115.447 115.700 0.025 0.000 2.806 22 S HA 0.579 5.050 4.470 0.000 0.000 0.315 22 S C 0.737 175.373 174.600 0.060 0.000 1.127 22 S CA -0.330 57.888 58.200 0.029 0.000 0.918 22 S CB 1.214 64.434 63.200 0.034 0.000 1.240 22 S HN 0.185 nan 8.310 nan 0.000 0.552 23 S N 0.936 116.666 115.700 0.050 0.000 2.474 23 S HA 0.034 4.504 4.470 0.000 0.000 0.235 23 S C 1.208 175.861 174.600 0.089 0.000 0.997 23 S CA 0.608 58.846 58.200 0.063 0.000 0.949 23 S CB -0.648 62.579 63.200 0.044 0.000 0.766 23 S HN 0.660 nan 8.310 nan 0.000 0.517 24 N N 0.226 118.977 118.700 0.084 0.000 2.336 24 N HA 0.113 4.853 4.740 0.000 0.000 0.189 24 N C 0.923 176.481 175.510 0.080 0.000 1.113 24 N CA -0.086 53.008 53.050 0.073 0.000 0.858 24 N CB -0.129 38.382 38.487 0.039 0.000 0.970 24 N HN 0.488 nan 8.380 nan 0.000 0.471 25 Y N 0.752 121.043 120.300 -0.014 0.000 2.081 25 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 25 Y C 2.325 178.185 175.900 -0.066 0.000 1.163 25 Y CA 1.842 59.912 58.100 -0.049 0.000 1.135 25 Y CB -0.482 37.951 38.460 -0.045 0.000 0.970 25 Y HN 0.096 nan 8.280 nan 0.000 0.498 26 c N 0.791 119.409 118.600 0.031 0.000 2.432 26 c HA -0.213 4.358 4.570 0.000 0.000 0.277 26 c C 2.519 176.533 174.090 -0.127 0.000 1.249 26 c CA 1.341 57.631 56.329 -0.064 0.000 1.725 26 c CB -1.467 41.096 42.510 0.088 0.000 2.028 26 c HN 0.648 nan 8.230 nan 0.000 0.477 27 N N 0.846 119.568 118.700 0.037 0.000 2.060 27 N HA -0.183 4.558 4.740 0.000 0.000 0.195 27 N C 1.749 177.234 175.510 -0.041 0.000 1.028 27 N CA 1.647 54.749 53.050 0.088 0.000 0.861 27 N CB -0.583 37.958 38.487 0.090 0.000 1.029 27 N HN 0.680 nan 8.380 nan 0.000 0.428 28 Q N -0.587 119.134 119.800 -0.132 0.000 2.020 28 Q HA 0.066 4.407 4.340 0.000 0.000 0.198 28 Q C 1.949 177.771 176.000 -0.296 0.000 0.974 28 Q CA 0.933 56.623 55.803 -0.189 0.000 0.829 28 Q CB -0.058 28.565 28.738 -0.192 0.000 0.894 28 Q HN 0.280 nan 8.270 nan 0.000 0.433 29 M N -0.121 119.165 119.600 -0.523 0.000 2.175 29 M HA -0.047 4.433 4.480 0.000 0.000 0.264 29 M C 2.024 178.153 176.300 -0.286 0.000 1.063 29 M CA 1.201 56.117 55.300 -0.640 0.000 1.119 29 M CB -0.559 31.195 32.600 -1.409 0.000 1.377 29 M HN 0.306 nan 8.290 nan 0.000 0.415 30 M N -0.313 119.166 119.600 -0.201 0.000 2.213 30 M HA -0.165 4.315 4.480 0.000 0.000 0.263 30 M C 2.047 178.307 176.300 -0.067 0.000 1.062 30 M CA 1.417 56.633 55.300 -0.139 0.000 1.105 30 M CB -1.159 31.171 32.600 -0.450 0.000 1.385 30 M HN 0.274 nan 8.290 nan 0.000 0.417 31 K N 0.323 120.680 120.400 -0.072 0.000 2.098 31 K HA -0.062 4.259 4.320 0.000 0.000 0.203 31 K C 2.059 178.625 176.600 -0.058 0.000 1.051 31 K CA 1.437 57.702 56.287 -0.037 0.000 0.957 31 K CB 0.138 32.621 32.500 -0.028 0.000 0.738 31 K HN 0.315 nan 8.250 nan 0.000 0.447 32 S N 0.078 115.718 115.700 -0.100 0.000 2.481 32 S HA 0.028 4.499 4.470 0.000 0.000 0.231 32 S C 1.506 176.061 174.600 -0.075 0.000 0.996 32 S CA 0.216 58.359 58.200 -0.095 0.000 0.942 32 S CB 0.018 63.141 63.200 -0.129 0.000 0.768 32 S HN 0.183 nan 8.310 nan 0.000 0.520 33 R N 1.448 121.909 120.500 -0.066 0.000 2.359 33 R HA 0.296 4.636 4.340 0.000 0.000 0.231 33 R C -0.056 176.226 176.300 -0.032 0.000 0.913 33 R CA -0.074 56.005 56.100 -0.036 0.000 1.075 33 R CB -1.105 29.206 30.300 0.019 0.000 1.087 33 R HN 0.387 nan 8.270 nan 0.000 0.515 34 N N 0.338 119.024 118.700 -0.024 0.000 2.776 34 N HA -0.170 4.570 4.740 0.000 0.000 0.250 34 N C 0.305 175.814 175.510 -0.002 0.000 1.112 34 N CA 0.572 53.618 53.050 -0.007 0.000 0.733 34 N CB -1.415 37.067 38.487 -0.008 0.000 1.097 34 N HN 0.285 nan 8.380 nan 0.000 0.558 35 L N -1.337 119.880 121.223 -0.010 0.000 2.591 35 L HA 0.094 4.434 4.340 0.000 0.000 0.228 35 L C 1.354 178.259 176.870 0.059 0.000 1.133 35 L CA 0.640 55.474 54.840 -0.011 0.000 0.880 35 L CB 0.199 42.212 42.059 -0.077 0.000 1.033 35 L HN 0.017 nan 8.230 nan 0.000 0.450 36 T N -1.191 113.418 114.554 0.091 0.000 3.129 36 T HA 0.057 4.407 4.350 0.000 0.000 0.267 36 T C 1.602 176.432 174.700 0.217 0.000 1.018 36 T CA -0.003 62.201 62.100 0.173 0.000 0.903 36 T CB 0.469 69.424 68.868 0.145 0.000 1.067 36 T HN 0.125 nan 8.240 nan 0.000 0.549 37 K N 1.179 121.671 120.400 0.152 0.000 2.025 37 K HA -0.054 4.266 4.320 0.000 0.000 0.207 37 K C 1.171 177.910 176.600 0.232 0.000 1.049 37 K CA 1.381 57.765 56.287 0.163 0.000 0.933 37 K CB 0.241 32.790 32.500 0.081 0.000 0.714 37 K HN 0.146 nan 8.250 nan 0.000 0.438 38 D N -0.550 119.914 120.400 0.106 0.000 2.449 38 D HA 0.046 4.686 4.640 0.000 0.000 0.210 38 D C -0.034 175.988 176.300 -0.463 0.000 1.094 38 D CA 0.239 54.196 54.000 -0.072 0.000 0.846 38 D CB 0.745 41.505 40.800 -0.067 0.000 1.003 38 D HN 0.273 nan 8.370 nan 0.000 0.504 39 R N -1.375 119.006 120.500 -0.198 0.000 2.728 39 R HA 0.460 4.800 4.340 0.000 0.000 0.274 39 R C -1.420 174.956 176.300 0.126 0.000 1.030 39 R CA -0.713 55.252 56.100 -0.225 0.000 0.876 39 R CB 0.428 30.627 30.300 -0.168 0.000 1.259 39 R HN -0.227 nan 8.270 nan 0.000 0.468 40 c N 2.089 120.785 118.600 0.161 0.000 2.416 40 c HA 0.258 4.829 4.570 0.000 0.000 0.355 40 c C 0.402 174.596 174.090 0.173 0.000 1.211 40 c CA -0.279 56.173 56.329 0.204 0.000 1.699 40 c CB -0.567 42.007 42.510 0.106 0.000 2.310 40 c HN 0.680 nan 8.230 nan 0.000 0.539 41 K N 5.992 126.513 120.400 0.201 0.000 2.447 41 K HA 0.047 4.367 4.320 0.000 0.000 0.281 41 K C -1.197 175.541 176.600 0.230 0.000 1.031 41 K CA -0.690 55.679 56.287 0.138 0.000 1.019 41 K CB 0.880 33.417 32.500 0.061 0.000 0.918 41 K HN 0.374 nan 8.250 nan 0.000 0.476 42 P HA -0.096 nan 4.420 nan 0.000 0.216 42 P C -0.174 177.252 177.300 0.210 0.000 1.153 42 P CA 0.698 63.896 63.100 0.162 0.000 0.844 42 P CB 0.227 31.976 31.700 0.083 0.000 0.787 43 V N -0.668 119.321 119.914 0.125 0.000 2.841 43 V HA 0.599 4.719 4.120 0.000 0.000 0.310 43 V C -0.713 175.361 176.094 -0.033 0.000 1.090 43 V CA -0.635 61.706 62.300 0.068 0.000 0.930 43 V CB 1.798 33.658 31.823 0.062 0.000 1.014 43 V HN 0.033 nan 8.190 nan 0.000 0.425 44 N N 0.544 119.172 118.700 -0.119 0.000 2.710 44 N HA 0.541 5.282 4.740 0.000 0.000 0.257 44 N C -1.417 173.866 175.510 -0.377 0.000 1.140 44 N CA -0.279 52.592 53.050 -0.298 0.000 0.953 44 N CB 2.364 40.560 38.487 -0.485 0.000 1.664 44 N HN 0.696 nan 8.380 nan 0.000 0.497 45 T N 2.319 116.560 114.554 -0.523 0.000 2.807 45 T HA 0.555 4.905 4.350 0.000 0.000 0.279 45 T C -1.040 173.232 174.700 -0.715 0.000 0.993 45 T CA -0.207 61.553 62.100 -0.567 0.000 0.970 45 T CB 0.224 68.602 68.868 -0.816 0.000 0.950 45 T HN 0.247 nan 8.240 nan 0.000 0.441 46 F N 1.622 121.421 119.950 -0.251 0.000 2.443 46 F HA 0.596 5.123 4.527 0.000 0.000 0.335 46 F C 0.071 175.669 175.800 -0.337 0.000 1.104 46 F CA -1.060 56.773 58.000 -0.278 0.000 1.013 46 F CB 1.419 40.320 39.000 -0.165 0.000 1.136 46 F HN 0.176 nan 8.300 nan 0.000 0.470 47 V N 3.000 122.817 119.914 -0.162 0.000 2.384 47 V HA 0.242 4.363 4.120 0.000 0.000 0.287 47 V C -0.171 175.782 176.094 -0.235 0.000 1.020 47 V CA -0.850 61.379 62.300 -0.119 0.000 0.850 47 V CB 1.012 32.856 31.823 0.036 0.000 0.987 47 V HN 0.665 nan 8.190 nan 0.000 0.436 48 H N 4.390 123.493 119.070 0.056 0.000 2.588 48 H HA 0.489 5.045 4.556 0.000 0.000 0.223 48 H C -0.352 174.996 175.328 0.034 0.000 1.804 48 H CA -0.164 55.901 56.048 0.028 0.000 1.269 48 H CB 0.370 30.119 29.762 -0.021 0.000 1.670 48 H HN 0.652 nan 8.280 nan 0.000 0.539 49 E N 0.682 120.943 120.200 0.102 0.000 2.433 49 E HA 0.179 4.529 4.350 0.000 0.000 0.278 49 E C -0.115 176.532 176.600 0.079 0.000 0.976 49 E CA -0.747 55.708 56.400 0.092 0.000 0.793 49 E CB 1.878 31.635 29.700 0.094 0.000 1.311 49 E HN 0.376 nan 8.360 nan 0.000 0.460 50 S N 0.174 115.916 115.700 0.070 0.000 2.584 50 S HA 0.061 4.531 4.470 0.000 0.000 0.270 50 S C 1.169 175.814 174.600 0.075 0.000 1.346 50 S CA -0.519 57.718 58.200 0.063 0.000 1.018 50 S CB 0.610 63.841 63.200 0.052 0.000 0.899 50 S HN 0.511 nan 8.310 nan 0.000 0.542 51 L N 2.312 123.579 121.223 0.072 0.000 2.046 51 L HA 0.040 4.380 4.340 0.000 0.000 0.208 51 L C 2.666 179.578 176.870 0.070 0.000 1.077 51 L CA 2.397 57.289 54.840 0.086 0.000 0.747 51 L CB -1.799 40.307 42.059 0.077 0.000 0.896 51 L HN 0.969 nan 8.230 nan 0.000 0.432 52 A N -0.767 122.085 122.820 0.053 0.000 1.892 52 A HA -0.266 4.055 4.320 0.000 0.000 0.218 52 A C 2.029 179.639 177.584 0.042 0.000 1.188 52 A CA 2.113 54.174 52.037 0.041 0.000 0.631 52 A CB -0.907 18.114 19.000 0.035 0.000 0.822 52 A HN 0.539 nan 8.150 nan 0.000 0.447 53 D N -0.580 119.852 120.400 0.053 0.000 2.144 53 D HA -0.073 4.567 4.640 0.000 0.000 0.200 53 D C 2.058 178.396 176.300 0.063 0.000 0.978 53 D CA 1.349 55.384 54.000 0.058 0.000 0.833 53 D CB -0.295 40.544 40.800 0.065 0.000 0.961 53 D HN 0.245 nan 8.370 nan 0.000 0.470 54 V N 0.741 120.704 119.914 0.081 0.000 2.379 54 V HA -0.198 3.922 4.120 0.000 0.000 0.245 54 V C 2.406 178.517 176.094 0.028 0.000 1.044 54 V CA 1.371 63.732 62.300 0.102 0.000 1.036 54 V CB -0.470 31.471 31.823 0.198 0.000 0.664 54 V HN 0.165 nan 8.190 nan 0.000 0.453 55 Q N 0.076 119.884 119.800 0.014 0.000 2.124 55 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 55 Q C 2.355 178.320 176.000 -0.059 0.000 0.977 55 Q CA 1.607 57.382 55.803 -0.046 0.000 0.850 55 Q CB -0.412 28.314 28.738 -0.019 0.000 0.901 55 Q HN 0.664 nan 8.270 nan 0.000 0.429 56 A N 0.358 123.168 122.820 -0.017 0.000 2.070 56 A HA -0.117 4.204 4.320 0.000 0.000 0.220 56 A C 2.226 179.792 177.584 -0.030 0.000 1.159 56 A CA 0.967 52.998 52.037 -0.011 0.000 0.656 56 A CB -0.445 18.570 19.000 0.024 0.000 0.800 56 A HN 0.213 nan 8.150 nan 0.000 0.453 57 V N -1.050 118.838 119.914 -0.044 0.000 2.490 57 V HA -0.295 3.825 4.120 0.000 0.000 0.250 57 V C 2.358 178.358 176.094 -0.158 0.000 1.061 57 V CA 1.781 64.050 62.300 -0.052 0.000 1.064 57 V CB -1.086 30.724 31.823 -0.022 0.000 0.670 57 V HN 0.700 nan 8.190 nan 0.000 0.461 58 c N 1.018 119.443 118.600 -0.292 0.000 2.421 58 c HA -0.065 4.505 4.570 0.000 0.000 0.296 58 c C 2.256 175.919 174.090 -0.710 0.000 1.470 58 c CA 1.298 57.233 56.329 -0.657 0.000 1.779 58 c CB -1.692 40.506 42.510 -0.519 0.000 1.715 58 c HN 0.736 nan 8.230 nan 0.000 0.564 59 S N -2.016 113.499 115.700 -0.309 0.000 2.846 59 S HA 0.228 4.698 4.470 0.000 0.000 0.249 59 S C 0.165 174.787 174.600 0.036 0.000 1.028 59 S CA -0.442 57.681 58.200 -0.129 0.000 1.043 59 S CB 0.102 63.279 63.200 -0.039 0.000 0.990 59 S HN 0.685 nan 8.310 nan 0.000 0.564 60 Q N 1.535 121.366 119.800 0.052 0.000 2.997 60 Q HA 0.396 4.737 4.340 0.000 0.000 0.195 60 Q C -0.331 175.711 176.000 0.070 0.000 1.138 60 Q CA -0.870 54.991 55.803 0.096 0.000 0.552 60 Q CB 0.356 29.061 28.738 -0.055 0.000 4.881 60 Q HN 0.200 nan 8.270 nan 0.000 0.330 61 K N 2.430 122.623 120.400 -0.344 0.000 2.363 61 K HA -0.001 4.319 4.320 0.000 0.000 0.289 61 K C -0.460 176.088 176.600 -0.086 0.000 1.063 61 K CA 0.085 56.254 56.287 -0.196 0.000 0.967 61 K CB 0.000 32.270 32.500 -0.384 0.000 0.987 61 K HN 0.386 nan 8.250 nan 0.000 0.473 62 N N 3.841 122.516 118.700 -0.042 0.000 2.475 62 N HA 0.090 4.830 4.740 0.000 0.000 0.267 62 N C -0.774 174.582 175.510 -0.257 0.000 1.169 62 N CA -0.327 52.535 53.050 -0.313 0.000 0.947 62 N CB 0.690 39.074 38.487 -0.171 0.000 1.061 62 N HN 0.329 nan 8.380 nan 0.000 0.466 63 V N 0.257 119.965 119.914 -0.342 0.000 3.159 63 V HA 0.775 4.895 4.120 0.000 0.000 0.308 63 V C -0.173 175.789 176.094 -0.221 0.000 1.190 63 V CA -1.245 60.922 62.300 -0.222 0.000 1.037 63 V CB 0.932 32.641 31.823 -0.190 0.000 1.060 63 V HN 0.697 nan 8.190 nan 0.000 0.437 64 A N 0.836 123.567 122.820 -0.149 0.000 2.462 64 A HA 0.558 4.878 4.320 0.000 0.000 0.243 64 A C 0.468 177.979 177.584 -0.121 0.000 1.076 64 A CA 0.023 51.986 52.037 -0.123 0.000 0.773 64 A CB -0.178 18.771 19.000 -0.085 0.000 1.010 64 A HN 1.210 nan 8.150 nan 0.000 0.493 65 c N 1.465 120.000 118.600 -0.109 0.000 2.480 65 c HA 0.293 4.863 4.570 0.000 0.000 0.358 65 c C 1.914 175.965 174.090 -0.065 0.000 1.309 65 c CA -0.586 55.690 56.329 -0.089 0.000 2.465 65 c CB 0.611 43.070 42.510 -0.085 0.000 2.379 65 c HN 1.027 nan 8.230 nan 0.000 0.642 66 K N 2.325 122.697 120.400 -0.046 0.000 2.089 66 K HA -0.154 4.166 4.320 0.000 0.000 0.210 66 K C 1.442 178.023 176.600 -0.031 0.000 1.048 66 K CA 2.007 58.278 56.287 -0.028 0.000 0.926 66 K CB -0.566 31.934 32.500 -0.000 0.000 0.714 66 K HN 0.811 nan 8.250 nan 0.000 0.448 67 N N -1.273 117.401 118.700 -0.043 0.000 2.398 67 N HA 0.069 4.810 4.740 0.000 0.000 0.188 67 N C 0.995 176.478 175.510 -0.044 0.000 1.122 67 N CA 0.887 53.910 53.050 -0.044 0.000 0.866 67 N CB 0.476 38.926 38.487 -0.061 0.000 0.970 67 N HN 0.217 nan 8.380 nan 0.000 0.462 68 G N -0.811 107.960 108.800 -0.048 0.000 2.284 68 G HA2 -0.303 3.657 3.960 0.000 0.000 0.230 68 G HA3 -0.303 3.657 3.960 0.000 0.000 0.230 68 G C -0.110 174.759 174.900 -0.052 0.000 1.021 68 G CA 0.059 45.132 45.100 -0.045 0.000 0.619 68 G HN 0.488 nan 8.290 nan 0.000 0.510 69 Q N 0.578 120.344 119.800 -0.057 0.000 2.474 69 Q HA 0.423 4.763 4.340 0.000 0.000 0.256 69 Q C 1.305 177.261 176.000 -0.072 0.000 1.048 69 Q CA 0.989 56.759 55.803 -0.055 0.000 0.922 69 Q CB 0.375 29.081 28.738 -0.053 0.000 1.288 69 Q HN 0.568 nan 8.270 nan 0.000 0.484 70 T N -2.532 111.982 114.554 -0.067 0.000 3.215 70 T HA 0.078 4.428 4.350 0.000 0.000 0.271 70 T C 0.162 174.783 174.700 -0.131 0.000 1.012 70 T CA -0.568 61.470 62.100 -0.103 0.000 0.899 70 T CB -0.189 68.634 68.868 -0.076 0.000 1.089 70 T HN 0.601 nan 8.240 nan 0.000 0.552 71 N N 0.680 119.331 118.700 -0.082 0.000 2.558 71 N HA 0.213 4.954 4.740 0.000 0.000 0.281 71 N C -0.619 174.804 175.510 -0.145 0.000 1.219 71 N CA -0.465 52.586 53.050 0.001 0.000 0.942 71 N CB -0.634 37.958 38.487 0.174 0.000 1.241 71 N HN 0.254 nan 8.380 nan 0.000 0.511 72 c N 0.641 118.997 118.600 -0.407 0.000 2.391 72 c HA 0.598 5.169 4.570 0.000 0.000 0.339 72 c C -0.796 172.845 174.090 -0.749 0.000 1.205 72 c CA -0.374 55.737 56.329 -0.363 0.000 1.937 72 c CB -0.080 42.297 42.510 -0.220 0.000 2.341 72 c HN 0.486 nan 8.230 nan 0.000 0.516 73 Y N 1.178 121.399 120.300 -0.132 0.000 2.457 73 Y HA 0.477 5.027 4.550 0.000 0.000 0.343 73 Y C -0.056 175.737 175.900 -0.179 0.000 0.994 73 Y CA -0.456 57.559 58.100 -0.142 0.000 1.031 73 Y CB 1.197 39.582 38.460 -0.125 0.000 1.246 73 Y HN 0.593 nan 8.280 nan 0.000 0.449 74 Q N 2.230 121.966 119.800 -0.107 0.000 2.293 74 Q HA 0.480 4.821 4.340 0.000 0.000 0.261 74 Q C -0.603 175.272 176.000 -0.210 0.000 0.960 74 Q CA -0.884 54.824 55.803 -0.159 0.000 0.882 74 Q CB 1.329 29.943 28.738 -0.207 0.000 1.275 74 Q HN 0.814 nan 8.270 nan 0.000 0.445 75 S N 3.067 118.718 115.700 -0.083 0.000 2.549 75 S HA 0.023 4.493 4.470 0.000 0.000 0.286 75 S C 0.368 174.960 174.600 -0.013 0.000 1.314 75 S CA -0.247 57.938 58.200 -0.026 0.000 1.062 75 S CB 0.318 63.568 63.200 0.083 0.000 0.865 75 S HN 0.672 nan 8.310 nan 0.000 0.498 76 Y N 2.385 122.763 120.300 0.129 0.000 2.242 76 Y HA 0.036 4.587 4.550 0.000 0.000 0.291 76 Y C 1.717 177.756 175.900 0.231 0.000 1.137 76 Y CA 0.826 59.003 58.100 0.128 0.000 1.181 76 Y CB -0.370 38.137 38.460 0.079 0.000 0.989 76 Y HN 0.586 nan 8.280 nan 0.000 0.527 77 S N -0.344 115.547 115.700 0.317 0.000 2.654 77 S HA 0.322 4.793 4.470 0.000 0.000 0.283 77 S C 0.257 174.898 174.600 0.067 0.000 1.180 77 S CA -0.692 57.619 58.200 0.185 0.000 1.021 77 S CB 1.105 64.380 63.200 0.125 0.000 1.018 77 S HN 0.302 nan 8.310 nan 0.000 0.532 78 T N 0.182 114.656 114.554 -0.132 0.000 2.868 78 T HA 0.632 4.982 4.350 0.000 0.000 0.292 78 T C -0.202 174.460 174.700 -0.064 0.000 1.028 78 T CA -0.537 61.404 62.100 -0.265 0.000 1.059 78 T CB 0.125 68.816 68.868 -0.295 0.000 0.991 78 T HN 0.488 nan 8.240 nan 0.000 0.531 79 M N 1.411 120.995 119.600 -0.028 0.000 2.619 79 M HA 0.377 4.858 4.480 0.000 0.000 0.297 79 M C 0.033 176.363 176.300 0.049 0.000 1.229 79 M CA -0.930 54.393 55.300 0.037 0.000 0.860 79 M CB 2.653 35.302 32.600 0.081 0.000 1.741 79 M HN 0.749 nan 8.290 nan 0.000 0.462 80 S N 2.616 118.360 115.700 0.072 0.000 2.443 80 S HA 0.471 4.941 4.470 0.000 0.000 0.284 80 S C -0.767 173.948 174.600 0.192 0.000 1.206 80 S CA -0.602 57.653 58.200 0.091 0.000 1.074 80 S CB -0.642 62.597 63.200 0.065 0.000 0.963 80 S HN 0.452 nan 8.310 nan 0.000 0.501 81 I N 2.469 123.135 120.570 0.161 0.000 2.785 81 I HA 0.714 4.885 4.170 0.000 0.000 0.302 81 I C -0.544 175.673 176.117 0.165 0.000 1.069 81 I CA -0.482 60.921 61.300 0.170 0.000 1.045 81 I CB 2.246 40.318 38.000 0.119 0.000 1.236 81 I HN 0.318 nan 8.210 nan 0.000 0.429 82 T N 3.115 117.777 114.554 0.181 0.000 2.815 82 T HA 0.327 4.677 4.350 0.000 0.000 0.289 82 T C -0.938 173.852 174.700 0.151 0.000 1.000 82 T CA -0.313 61.896 62.100 0.182 0.000 0.958 82 T CB 0.642 69.660 68.868 0.250 0.000 0.944 82 T HN 0.634 nan 8.240 nan 0.000 0.442 83 D N 2.253 122.717 120.400 0.107 0.000 2.295 83 D HA 0.305 4.945 4.640 0.000 0.000 0.248 83 D C -0.558 175.805 176.300 0.105 0.000 1.154 83 D CA -0.202 53.842 54.000 0.074 0.000 0.857 83 D CB 0.871 41.712 40.800 0.069 0.000 1.117 83 D HN 0.530 nan 8.370 nan 0.000 0.468 84 c N 3.910 122.548 118.600 0.064 0.000 2.319 84 c HA 0.564 5.134 4.570 0.000 0.000 0.323 84 c C 0.181 174.352 174.090 0.135 0.000 1.277 84 c CA -0.898 55.481 56.329 0.084 0.000 1.517 84 c CB 0.626 43.106 42.510 -0.050 0.000 2.206 84 c HN 0.568 nan 8.230 nan 0.000 0.486 85 R N 2.185 122.831 120.500 0.243 0.000 2.513 85 R HA 0.374 4.715 4.340 0.000 0.000 0.301 85 R C -0.447 176.024 176.300 0.285 0.000 0.968 85 R CA -0.182 56.059 56.100 0.234 0.000 0.872 85 R CB 0.735 31.113 30.300 0.130 0.000 1.177 85 R HN 0.848 nan 8.270 nan 0.000 0.444 86 E N 2.671 122.997 120.200 0.210 0.000 2.384 86 E HA 0.057 4.408 4.350 0.000 0.000 0.266 86 E C -0.461 176.090 176.600 -0.082 0.000 1.012 86 E CA -0.017 56.298 56.400 -0.142 0.000 0.901 86 E CB 0.678 30.253 29.700 -0.207 0.000 0.967 86 E HN 0.734 nan 8.360 nan 0.000 0.435 87 T N 0.836 115.309 114.554 -0.134 0.000 2.816 87 T HA 0.298 4.648 4.350 0.000 0.000 0.282 87 T C 1.218 175.880 174.700 -0.063 0.000 0.993 87 T CA -0.310 61.752 62.100 -0.062 0.000 0.994 87 T CB 1.500 70.341 68.868 -0.045 0.000 1.025 87 T HN 0.482 nan 8.240 nan 0.000 0.529 88 G N -0.107 108.673 108.800 -0.033 0.000 2.625 88 G HA2 0.001 3.961 3.960 0.000 0.000 0.214 88 G HA3 0.001 3.961 3.960 0.000 0.000 0.214 88 G C 1.207 176.088 174.900 -0.030 0.000 1.132 88 G CA 0.484 45.568 45.100 -0.026 0.000 0.782 88 G HN 0.890 nan 8.290 nan 0.000 0.538 89 S N -0.056 115.620 115.700 -0.040 0.000 2.539 89 S HA 0.241 4.711 4.470 0.000 0.000 0.221 89 S C 0.969 175.538 174.600 -0.051 0.000 0.987 89 S CA 0.067 58.246 58.200 -0.036 0.000 0.929 89 S CB 0.285 63.469 63.200 -0.027 0.000 0.832 89 S HN 0.340 nan 8.310 nan 0.000 0.492 90 S N 1.869 117.521 115.700 -0.080 0.000 2.565 90 S HA 0.516 4.986 4.470 0.000 0.000 0.276 90 S C -0.469 174.096 174.600 -0.057 0.000 1.326 90 S CA -0.614 57.523 58.200 -0.105 0.000 1.045 90 S CB 1.064 64.137 63.200 -0.211 0.000 0.918 90 S HN 0.476 nan 8.310 nan 0.000 0.505 91 K N 2.326 122.705 120.400 -0.035 0.000 2.601 91 K HA 0.211 4.531 4.320 0.000 0.000 0.249 91 K C -1.380 175.246 176.600 0.043 0.000 0.966 91 K CA -0.763 55.532 56.287 0.014 0.000 0.827 91 K CB 1.117 33.622 32.500 0.009 0.000 1.178 91 K HN 0.745 nan 8.250 nan 0.000 0.437 92 Y N 5.872 126.152 120.300 -0.034 0.000 2.811 92 Y HA 0.026 4.576 4.550 0.000 0.000 0.334 92 Y C -1.576 174.316 175.900 -0.014 0.000 1.247 92 Y CA -0.432 57.656 58.100 -0.019 0.000 1.526 92 Y CB 0.864 39.318 38.460 -0.010 0.000 1.284 92 Y HN 0.552 nan 8.280 nan 0.000 0.586 93 P HA 0.083 nan 4.420 nan 0.000 0.261 93 P C -0.872 176.202 177.300 -0.376 0.000 1.352 93 P CA 0.356 62.865 63.100 -0.985 0.000 0.891 93 P CB 0.260 31.316 31.700 -1.073 0.000 1.383 94 N N 0.517 119.103 118.700 -0.191 0.000 3.271 94 N HA 0.088 4.828 4.740 0.000 0.000 0.303 94 N C -0.319 175.143 175.510 -0.079 0.000 1.415 94 N CA -0.200 52.785 53.050 -0.108 0.000 1.159 94 N CB -0.328 38.111 38.487 -0.078 0.000 1.432 94 N HN 0.099 nan 8.380 nan 0.000 0.521 95 c N 1.305 119.869 118.600 -0.060 0.000 2.596 95 c HA 0.371 4.941 4.570 0.000 0.000 0.414 95 c C 1.146 175.142 174.090 -0.157 0.000 1.396 95 c CA -0.555 55.719 56.329 -0.092 0.000 1.698 95 c CB -1.224 41.334 42.510 0.080 0.000 2.572 95 c HN 0.548 nan 8.230 nan 0.000 0.604 96 A N 3.738 126.333 122.820 -0.374 0.000 2.371 96 A HA 0.845 5.165 4.320 0.000 0.000 0.311 96 A C -1.283 176.011 177.584 -0.483 0.000 1.068 96 A CA -0.390 51.492 52.037 -0.258 0.000 0.744 96 A CB 0.761 19.681 19.000 -0.133 0.000 1.239 96 A HN 0.805 nan 8.150 nan 0.000 0.435 97 Y N 0.239 120.554 120.300 0.025 0.000 2.576 97 Y HA 0.568 5.119 4.550 0.000 0.000 0.346 97 Y C 0.164 176.090 175.900 0.043 0.000 1.018 97 Y CA -0.842 57.281 58.100 0.038 0.000 1.050 97 Y CB 2.161 40.651 38.460 0.050 0.000 1.280 97 Y HN 0.681 nan 8.280 nan 0.000 0.474 98 K N 1.100 121.628 120.400 0.213 0.000 2.262 98 K HA 0.396 4.716 4.320 0.000 0.000 0.282 98 K C -1.019 175.681 176.600 0.166 0.000 1.066 98 K CA -0.179 56.197 56.287 0.148 0.000 0.901 98 K CB 0.580 33.141 32.500 0.103 0.000 1.089 98 K HN 0.677 nan 8.250 nan 0.000 0.476 99 T N 3.571 118.212 114.554 0.145 0.000 2.771 99 T HA 0.225 4.575 4.350 0.000 0.000 0.291 99 T C -0.741 174.019 174.700 0.099 0.000 0.954 99 T CA -0.338 61.852 62.100 0.149 0.000 1.045 99 T CB 1.167 70.136 68.868 0.170 0.000 0.917 99 T HN 0.557 nan 8.240 nan 0.000 0.484 100 T N 3.798 118.407 114.554 0.092 0.000 2.847 100 T HA 0.381 4.731 4.350 0.000 0.000 0.291 100 T C -0.449 174.275 174.700 0.041 0.000 0.998 100 T CA -0.749 61.386 62.100 0.058 0.000 0.967 100 T CB 1.580 70.483 68.868 0.058 0.000 0.954 100 T HN 0.455 nan 8.240 nan 0.000 0.441 101 Q N 2.433 122.236 119.800 0.006 0.000 2.241 101 Q HA 0.760 5.100 4.340 0.000 0.000 0.254 101 Q C -0.993 175.002 176.000 -0.010 0.000 0.917 101 Q CA -0.330 55.457 55.803 -0.027 0.000 0.919 101 Q CB 1.059 29.741 28.738 -0.092 0.000 1.237 101 Q HN 0.914 nan 8.270 nan 0.000 0.434 102 A N 3.820 126.641 122.820 0.001 0.000 2.601 102 A HA 0.643 4.964 4.320 0.000 0.000 0.291 102 A C -1.572 176.018 177.584 0.011 0.000 1.075 102 A CA -0.987 51.055 52.037 0.008 0.000 0.671 102 A CB 1.387 20.402 19.000 0.026 0.000 1.277 102 A HN 0.784 nan 8.150 nan 0.000 0.417 103 N N 0.575 119.273 118.700 -0.003 0.000 2.476 103 N HA 0.591 5.331 4.740 0.000 0.000 0.257 103 N C -0.932 174.552 175.510 -0.044 0.000 0.970 103 N CA -0.183 52.855 53.050 -0.020 0.000 0.938 103 N CB 1.323 39.791 38.487 -0.032 0.000 1.144 103 N HN 0.550 nan 8.380 nan 0.000 0.500 104 K N 0.590 120.965 120.400 -0.042 0.000 2.512 104 K HA 0.395 4.715 4.320 0.000 0.000 0.263 104 K C -1.061 175.490 176.600 -0.081 0.000 0.966 104 K CA -0.856 55.399 56.287 -0.053 0.000 0.851 104 K CB 1.770 34.304 32.500 0.057 0.000 1.395 104 K HN 0.467 nan 8.250 nan 0.000 0.440 105 H N 1.430 120.528 119.070 0.047 0.000 2.551 105 H HA 0.316 4.872 4.556 0.000 0.000 0.358 105 H C 0.059 175.400 175.328 0.021 0.000 1.151 105 H CA -0.187 55.878 56.048 0.028 0.000 1.374 105 H CB 0.963 30.725 29.762 -0.001 0.000 1.473 105 H HN 0.498 nan 8.280 nan 0.000 0.574 106 I N -0.494 120.149 120.570 0.122 0.000 2.750 106 I HA 0.551 4.721 4.170 0.000 0.000 0.308 106 I C -0.667 175.373 176.117 -0.128 0.000 1.016 106 I CA -1.034 60.268 61.300 0.004 0.000 1.098 106 I CB 1.844 39.918 38.000 0.123 0.000 1.279 106 I HN 0.327 nan 8.210 nan 0.000 0.454 107 I N 5.553 125.922 120.570 -0.336 0.000 2.439 107 I HA 0.507 4.678 4.170 0.000 0.000 0.285 107 I C -0.358 175.500 176.117 -0.431 0.000 1.021 107 I CA -0.897 60.223 61.300 -0.299 0.000 1.091 107 I CB 1.824 39.679 38.000 -0.241 0.000 1.242 107 I HN 0.562 nan 8.210 nan 0.000 0.439 108 V N 2.362 122.128 119.914 -0.246 0.000 3.046 108 V HA 0.969 5.089 4.120 0.000 0.000 0.316 108 V C -0.128 175.906 176.094 -0.100 0.000 1.104 108 V CA -0.788 61.386 62.300 -0.209 0.000 1.006 108 V CB 1.841 33.543 31.823 -0.203 0.000 1.058 108 V HN 0.750 nan 8.190 nan 0.000 0.440 109 A N 0.924 123.701 122.820 -0.072 0.000 2.304 109 A HA 0.776 5.097 4.320 0.000 0.000 0.323 109 A C -0.264 177.239 177.584 -0.136 0.000 1.195 109 A CA -0.372 51.645 52.037 -0.034 0.000 0.826 109 A CB 0.651 19.664 19.000 0.021 0.000 1.184 109 A HN 1.083 nan 8.150 nan 0.000 0.496 110 c N 1.164 119.662 118.600 -0.171 0.000 2.454 110 c HA 0.912 5.482 4.570 0.000 0.000 0.336 110 c C 0.333 174.170 174.090 -0.422 0.000 1.189 110 c CA -0.224 55.794 56.329 -0.519 0.000 1.877 110 c CB 1.173 43.048 42.510 -1.059 0.000 2.348 110 c HN 1.050 nan 8.230 nan 0.000 0.508 111 E N -0.420 119.560 120.200 -0.367 0.000 2.439 111 E HA 0.546 4.897 4.350 0.000 0.000 0.279 111 E C -0.189 176.461 176.600 0.084 0.000 1.077 111 E CA 0.448 56.851 56.400 0.005 0.000 0.849 111 E CB 1.787 31.495 29.700 0.013 0.000 1.408 111 E HN 1.392 nan 8.360 nan 0.000 0.457 112 G N 1.670 110.568 108.800 0.163 0.000 2.741 112 G HA2 -0.209 3.752 3.960 0.000 0.000 0.222 112 G HA3 -0.209 3.752 3.960 0.000 0.000 0.222 112 G C -0.933 174.057 174.900 0.151 0.000 1.364 112 G CA -0.098 45.073 45.100 0.119 0.000 0.866 112 G HN 0.573 nan 8.290 nan 0.000 0.555 113 N N 1.110 119.861 118.700 0.084 0.000 2.549 113 N HA 0.448 5.189 4.740 0.000 0.000 0.281 113 N C -1.863 173.674 175.510 0.045 0.000 1.084 113 N CA -0.852 52.236 53.050 0.062 0.000 0.862 113 N CB 1.563 40.071 38.487 0.034 0.000 1.333 113 N HN 0.736 nan 8.380 nan 0.000 0.523 114 P HA 0.133 nan 4.420 nan 0.000 0.274 114 P C -0.917 176.451 177.300 0.114 0.000 1.246 114 P CA -0.213 62.927 63.100 0.067 0.000 0.795 114 P CB 0.814 32.539 31.700 0.042 0.000 1.006 115 Y N 1.794 122.063 120.300 -0.052 0.000 2.585 115 Y HA 0.329 4.879 4.550 0.000 0.000 0.354 115 Y C 0.211 176.049 175.900 -0.102 0.000 1.024 115 Y CA -0.433 57.621 58.100 -0.076 0.000 1.321 115 Y CB -0.399 38.002 38.460 -0.099 0.000 1.151 115 Y HN 0.225 nan 8.280 nan 0.000 0.525 116 V N 4.065 123.841 119.914 -0.229 0.000 3.130 116 V HA 0.748 4.868 4.120 0.000 0.000 0.310 116 V C -2.934 172.923 176.094 -0.395 0.000 1.158 116 V CA -3.329 58.810 62.300 -0.268 0.000 1.029 116 V CB 2.005 33.751 31.823 -0.129 0.000 1.057 116 V HN 0.443 nan 8.190 nan 0.000 0.436 117 P HA 0.259 nan 4.420 nan 0.000 0.267 117 P C 0.429 177.340 177.300 -0.648 0.000 1.205 117 P CA 0.388 63.069 63.100 -0.699 0.000 0.765 117 P CB 1.034 32.051 31.700 -1.138 0.000 0.828 118 V N -0.352 119.323 119.914 -0.399 0.000 3.451 118 V HA 0.392 4.512 4.120 0.000 0.000 0.288 118 V C -0.064 176.121 176.094 0.151 0.000 1.502 118 V CA 0.406 62.656 62.300 -0.082 0.000 1.026 118 V CB -0.672 31.138 31.823 -0.022 0.000 0.840 118 V HN 0.483 nan 8.190 nan 0.000 0.437 119 H N -0.186 118.858 119.070 -0.044 0.000 2.954 119 H HA 0.573 5.129 4.556 0.000 0.000 0.361 119 H C -1.821 173.601 175.328 0.156 0.000 1.122 119 H CA -0.703 55.429 56.048 0.139 0.000 1.217 119 H CB 2.056 31.842 29.762 0.039 0.000 1.776 119 H HN 0.210 nan 8.280 nan 0.000 0.533 120 F N 4.437 124.146 119.950 -0.403 0.000 2.350 120 F HA 0.187 4.714 4.527 0.000 0.000 0.365 120 F C 0.693 176.319 175.800 -0.291 0.000 1.122 120 F CA -0.175 57.624 58.000 -0.334 0.000 1.139 120 F CB 0.653 39.138 39.000 -0.858 0.000 1.220 120 F HN 0.755 nan 8.300 nan 0.000 0.499 121 D N 3.788 123.931 120.400 -0.428 0.000 2.106 121 D HA 0.298 4.938 4.640 0.000 0.000 0.203 121 D C 0.013 176.185 176.300 -0.213 0.000 0.977 121 D CA 1.419 55.318 54.000 -0.168 0.000 0.844 121 D CB 0.354 41.078 40.800 -0.127 0.000 1.002 121 D HN 0.585 nan 8.370 nan 0.000 0.461 122 A N -1.312 121.218 122.820 -0.483 0.000 2.515 122 A HA 0.566 4.886 4.320 0.000 0.000 0.292 122 A C -1.413 176.035 177.584 -0.227 0.000 1.065 122 A CA -0.247 51.671 52.037 -0.198 0.000 0.641 122 A CB 0.850 19.802 19.000 -0.080 0.000 1.306 122 A HN 0.233 nan 8.150 nan 0.000 0.441 123 S N -0.459 115.281 115.700 0.066 0.000 2.513 123 S HA 0.863 5.333 4.470 0.000 0.000 0.299 123 S C -0.205 174.449 174.600 0.090 0.000 1.087 123 S CA 0.054 58.329 58.200 0.125 0.000 1.012 123 S CB 1.003 64.353 63.200 0.250 0.000 1.044 123 S HN 2.313 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.368 62.300 0.113 0.000 1.235 124 V CB 0.000 31.859 31.823 0.060 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556