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 3i7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHAIVAc 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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.051 121.260 120.200 0.015 0.000 2.263 2 E HA 0.333 4.682 4.350 -0.002 0.000 0.268 2 E C -0.658 175.957 176.600 0.025 0.000 0.884 2 E CA -0.517 55.895 56.400 0.019 0.000 0.766 2 E CB 1.371 31.081 29.700 0.017 0.000 1.196 2 E HN 0.597 nan 8.360 nan 0.000 0.416 3 T N 1.125 115.696 114.554 0.028 0.000 2.802 3 T HA 0.298 4.647 4.350 -0.002 0.000 0.305 3 T C 1.273 176.002 174.700 0.048 0.000 1.053 3 T CA 0.140 62.260 62.100 0.033 0.000 1.058 3 T CB 1.455 70.341 68.868 0.030 0.000 0.988 3 T HN 0.532 nan 8.240 nan 0.000 0.539 4 A N 1.996 124.846 122.820 0.051 0.000 1.877 4 A HA 0.178 4.497 4.320 -0.002 0.000 0.216 4 A C 2.729 180.374 177.584 0.102 0.000 1.186 4 A CA 1.938 54.021 52.037 0.077 0.000 0.620 4 A CB -1.610 17.428 19.000 0.064 0.000 0.822 4 A HN 1.324 nan 8.150 nan 0.000 0.443 5 A N -0.014 122.843 122.820 0.062 0.000 1.873 5 A HA 0.055 4.374 4.320 -0.002 0.000 0.218 5 A C 2.549 180.205 177.584 0.120 0.000 1.193 5 A CA 2.574 54.647 52.037 0.060 0.000 0.629 5 A CB -1.202 17.806 19.000 0.014 0.000 0.826 5 A HN 1.178 nan 8.150 nan 0.000 0.447 6 A N -0.569 122.301 122.820 0.084 0.000 1.933 6 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 6 A C 2.138 179.771 177.584 0.082 0.000 1.175 6 A CA 2.092 54.174 52.037 0.076 0.000 0.628 6 A CB -0.449 18.578 19.000 0.046 0.000 0.814 6 A HN 0.583 nan 8.150 nan 0.000 0.444 7 K N -1.661 118.790 120.400 0.086 0.000 2.148 7 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 7 K C 1.710 178.343 176.600 0.056 0.000 1.050 7 K CA 1.422 57.741 56.287 0.053 0.000 0.942 7 K CB -0.283 32.252 32.500 0.059 0.000 0.724 7 K HN 0.434 nan 8.250 nan 0.000 0.446 8 F N 2.122 122.080 119.950 0.014 0.000 2.163 8 F HA -0.081 4.444 4.527 -0.003 0.000 0.297 8 F C 1.634 177.448 175.800 0.022 0.000 1.094 8 F CA 1.501 59.542 58.000 0.068 0.000 1.290 8 F CB 0.045 39.121 39.000 0.127 0.000 1.017 8 F HN 0.087 nan 8.300 nan 0.000 0.483 9 E N 0.072 120.445 120.200 0.288 0.000 2.077 9 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 9 E C 2.297 178.901 176.600 0.007 0.000 0.989 9 E CA 1.297 57.803 56.400 0.177 0.000 0.800 9 E CB -0.341 29.453 29.700 0.158 0.000 0.746 9 E HN 0.404 nan 8.360 nan 0.000 0.452 10 R N 1.105 121.588 120.500 -0.029 0.000 2.066 10 R HA -0.167 4.172 4.340 -0.002 0.000 0.232 10 R C 2.184 178.394 176.300 -0.151 0.000 1.131 10 R CA 1.639 57.703 56.100 -0.060 0.000 0.955 10 R CB 0.044 30.313 30.300 -0.052 0.000 0.851 10 R HN 0.185 nan 8.270 nan 0.000 0.432 11 Q N -1.416 118.156 119.800 -0.381 0.000 2.187 11 Q HA -0.087 4.252 4.340 -0.002 0.000 0.199 11 Q C 1.147 176.465 176.000 -1.137 0.000 0.957 11 Q CA 0.923 56.269 55.803 -0.762 0.000 0.857 11 Q CB 0.346 28.451 28.738 -1.054 0.000 0.929 11 Q HN 0.580 nan 8.270 nan 0.000 0.453 12 H N -1.893 116.830 119.070 -0.579 0.000 3.046 12 H HA 0.231 4.786 4.556 -0.002 0.000 0.262 12 H C 0.160 175.343 175.328 -0.240 0.000 1.044 12 H CA 0.005 55.639 56.048 -0.690 0.000 1.209 12 H CB 0.723 29.825 29.762 -1.099 0.000 1.507 12 H HN 0.105 nan 8.280 nan 0.000 0.507 13 M N 1.776 121.375 119.600 -0.002 0.000 2.146 13 M HA 0.185 4.664 4.480 -0.002 0.000 0.357 13 M C -0.370 175.980 176.300 0.083 0.000 1.261 13 M CA -0.017 55.334 55.300 0.084 0.000 1.106 13 M CB 0.929 33.593 32.600 0.108 0.000 1.612 13 M HN 0.020 nan 8.290 nan 0.000 0.470 14 D N 1.463 121.865 120.400 0.004 0.000 2.411 14 D HA 0.279 4.918 4.640 -0.002 0.000 0.239 14 D C -0.236 176.058 176.300 -0.010 0.000 1.307 14 D CA -0.081 53.879 54.000 -0.067 0.000 0.930 14 D CB 0.766 41.429 40.800 -0.228 0.000 1.395 14 D HN 0.435 nan 8.370 nan 0.000 0.536 15 S N 0.123 115.845 115.700 0.037 0.000 2.548 15 S HA -0.050 4.418 4.470 -0.002 0.000 0.215 15 S C 1.956 176.600 174.600 0.073 0.000 0.976 15 S CA 0.458 58.699 58.200 0.067 0.000 0.908 15 S CB 0.211 63.444 63.200 0.054 0.000 0.781 15 S HN 0.544 nan 8.310 nan 0.000 0.519 16 S N 1.925 117.662 115.700 0.063 0.000 2.402 16 S HA -0.064 4.405 4.470 -0.002 0.000 0.229 16 S C 1.083 175.725 174.600 0.071 0.000 1.021 16 S CA 0.893 59.123 58.200 0.051 0.000 0.974 16 S CB -0.701 62.514 63.200 0.025 0.000 0.800 16 S HN 0.569 nan 8.310 nan 0.000 0.484 17 T N -0.601 114.032 114.554 0.133 0.000 2.908 17 T HA 0.627 4.976 4.350 -0.002 0.000 0.290 17 T C 0.755 175.515 174.700 0.100 0.000 1.034 17 T CA -0.227 61.934 62.100 0.102 0.000 1.010 17 T CB 1.860 70.790 68.868 0.103 0.000 1.068 17 T HN 0.184 nan 8.240 nan 0.000 0.481 18 S N 0.094 115.775 115.700 -0.032 0.000 2.527 18 S HA 0.559 5.028 4.470 -0.002 0.000 0.222 18 S C 0.790 175.234 174.600 -0.259 0.000 0.985 18 S CA 0.022 58.184 58.200 -0.063 0.000 0.921 18 S CB -0.464 62.705 63.200 -0.051 0.000 0.772 18 S HN 1.520 nan 8.310 nan 0.000 0.529 19 A N 0.138 122.624 122.820 -0.557 0.000 2.490 19 A HA 0.725 5.044 4.320 -0.002 0.000 0.292 19 A C -0.989 176.064 177.584 -0.884 0.000 1.047 19 A CA -0.541 50.972 52.037 -0.874 0.000 0.632 19 A CB -0.208 18.551 19.000 -0.402 0.000 1.323 19 A HN 1.039 nan 8.150 nan 0.000 0.448 20 A N 1.076 123.404 122.820 -0.820 0.000 2.438 20 A HA 0.499 4.818 4.320 -0.002 0.000 0.280 20 A C 1.407 178.793 177.584 -0.331 0.000 1.160 20 A CA 0.574 52.148 52.037 -0.772 0.000 0.821 20 A CB -0.765 17.847 19.000 -0.646 0.000 1.101 20 A HN 2.087 nan 8.150 nan 0.000 0.515 21 S N 2.890 118.489 115.700 -0.168 0.000 2.363 21 S HA -0.097 4.372 4.470 -0.002 0.000 0.218 21 S C 1.176 175.763 174.600 -0.022 0.000 1.035 21 S CA 1.315 59.483 58.200 -0.052 0.000 1.043 21 S CB -0.755 62.461 63.200 0.027 0.000 0.986 21 S HN 1.489 nan 8.310 nan 0.000 0.423 22 S N 0.482 116.205 115.700 0.038 0.000 2.823 22 S HA 0.599 5.068 4.470 -0.002 0.000 0.316 22 S C 0.923 175.566 174.600 0.071 0.000 1.116 22 S CA -0.121 58.103 58.200 0.041 0.000 0.911 22 S CB 1.191 64.418 63.200 0.045 0.000 1.276 22 S HN 0.625 nan 8.310 nan 0.000 0.565 23 S N -0.321 115.416 115.700 0.062 0.000 2.527 23 S HA 0.053 4.522 4.470 -0.002 0.000 0.222 23 S C 0.737 175.399 174.600 0.102 0.000 0.985 23 S CA 0.578 58.823 58.200 0.076 0.000 0.921 23 S CB -1.001 62.230 63.200 0.052 0.000 0.772 23 S HN 0.702 nan 8.310 nan 0.000 0.529 24 N N -0.169 118.588 118.700 0.094 0.000 2.353 24 N HA 0.170 4.909 4.740 -0.002 0.000 0.185 24 N C 1.046 176.603 175.510 0.079 0.000 1.098 24 N CA 0.192 53.289 53.050 0.078 0.000 0.872 24 N CB -0.227 38.284 38.487 0.041 0.000 0.970 24 N HN 0.450 nan 8.380 nan 0.000 0.467 25 Y N 1.355 121.652 120.300 -0.005 0.000 2.002 25 Y HA -0.439 4.110 4.550 -0.002 0.000 0.268 25 Y C 2.074 177.950 175.900 -0.041 0.000 1.177 25 Y CA 1.642 59.722 58.100 -0.033 0.000 1.111 25 Y CB -0.709 37.733 38.460 -0.030 0.000 0.952 25 Y HN 0.092 nan 8.280 nan 0.000 0.491 26 c N 1.230 119.933 118.600 0.172 0.000 2.410 26 c HA -0.195 4.375 4.570 -0.002 0.000 0.281 26 c C 2.531 176.585 174.090 -0.060 0.000 1.318 26 c CA 1.205 57.569 56.329 0.059 0.000 1.776 26 c CB -1.543 41.094 42.510 0.212 0.000 1.942 26 c HN 0.653 nan 8.230 nan 0.000 0.508 27 N N 0.876 119.596 118.700 0.033 0.000 2.080 27 N HA -0.125 4.614 4.740 -0.002 0.000 0.189 27 N C 1.992 177.483 175.510 -0.033 0.000 1.036 27 N CA 1.466 54.566 53.050 0.082 0.000 0.846 27 N CB -0.674 37.870 38.487 0.095 0.000 1.015 27 N HN 0.753 nan 8.380 nan 0.000 0.423 28 Q N -0.373 119.360 119.800 -0.113 0.000 2.311 28 Q HA 0.035 4.374 4.340 -0.002 0.000 0.203 28 Q C 1.304 177.161 176.000 -0.237 0.000 0.954 28 Q CA 0.820 56.535 55.803 -0.146 0.000 0.885 28 Q CB -0.073 28.580 28.738 -0.142 0.000 0.963 28 Q HN 0.188 nan 8.270 nan 0.000 0.471 29 M N 0.199 119.561 119.600 -0.397 0.000 2.236 29 M HA 0.055 4.534 4.480 -0.002 0.000 0.266 29 M C 2.000 178.163 176.300 -0.228 0.000 1.070 29 M CA 1.017 56.012 55.300 -0.508 0.000 1.137 29 M CB -0.769 31.180 32.600 -1.084 0.000 1.378 29 M HN 0.223 nan 8.290 nan 0.000 0.426 30 M N 0.115 119.613 119.600 -0.169 0.000 2.296 30 M HA -0.138 4.341 4.480 -0.002 0.000 0.265 30 M C 2.019 178.280 176.300 -0.065 0.000 1.064 30 M CA 1.314 56.534 55.300 -0.133 0.000 1.109 30 M CB -1.090 31.256 32.600 -0.424 0.000 1.396 30 M HN 0.192 nan 8.290 nan 0.000 0.430 31 K N 0.918 121.280 120.400 -0.064 0.000 2.029 31 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 31 K C 2.026 178.599 176.600 -0.045 0.000 1.042 31 K CA 1.891 58.160 56.287 -0.029 0.000 0.949 31 K CB -0.436 32.048 32.500 -0.027 0.000 0.740 31 K HN 0.267 nan 8.250 nan 0.000 0.442 32 S N 0.155 115.805 115.700 -0.083 0.000 2.419 32 S HA -0.080 4.389 4.470 -0.002 0.000 0.233 32 S C 1.568 176.131 174.600 -0.060 0.000 1.016 32 S CA 0.636 58.788 58.200 -0.080 0.000 0.974 32 S CB -0.292 62.837 63.200 -0.119 0.000 0.786 32 S HN 0.168 nan 8.310 nan 0.000 0.492 33 R N 1.723 122.192 120.500 -0.050 0.000 2.334 33 R HA 0.258 4.597 4.340 -0.002 0.000 0.220 33 R C -0.067 176.218 176.300 -0.025 0.000 0.917 33 R CA -0.045 56.041 56.100 -0.023 0.000 1.073 33 R CB -1.200 29.121 30.300 0.034 0.000 1.056 33 R HN 0.490 nan 8.270 nan 0.000 0.506 34 N N 0.618 119.307 118.700 -0.019 0.000 2.758 34 N HA -0.189 4.550 4.740 -0.002 0.000 0.248 34 N C 0.094 175.601 175.510 -0.004 0.000 1.076 34 N CA 0.533 53.580 53.050 -0.005 0.000 0.696 34 N CB -1.475 37.008 38.487 -0.006 0.000 0.979 34 N HN 0.290 nan 8.380 nan 0.000 0.550 35 L N -0.214 121.004 121.223 -0.008 0.000 2.653 35 L HA 0.118 4.457 4.340 -0.002 0.000 0.231 35 L C 1.638 178.542 176.870 0.057 0.000 1.153 35 L CA 0.988 55.820 54.840 -0.012 0.000 0.933 35 L CB 0.168 42.183 42.059 -0.074 0.000 1.175 35 L HN 0.325 nan 8.230 nan 0.000 0.473 36 T N -6.614 107.996 114.554 0.094 0.000 3.144 36 T HA 0.129 4.478 4.350 -0.002 0.000 0.290 36 T C 1.489 176.330 174.700 0.234 0.000 0.966 36 T CA -0.479 61.735 62.100 0.189 0.000 0.907 36 T CB 0.309 69.288 68.868 0.185 0.000 1.152 36 T HN -0.163 nan 8.240 nan 0.000 0.532 37 K N 2.292 122.778 120.400 0.143 0.000 1.987 37 K HA -0.081 4.238 4.320 -0.002 0.000 0.216 37 K C 1.243 177.969 176.600 0.210 0.000 1.051 37 K CA 1.959 58.329 56.287 0.139 0.000 0.942 37 K CB -0.287 32.254 32.500 0.068 0.000 0.722 37 K HN 0.484 nan 8.250 nan 0.000 0.444 38 D N -0.924 119.529 120.400 0.089 0.000 2.423 38 D HA 0.014 4.653 4.640 -0.002 0.000 0.212 38 D C 0.722 176.725 176.300 -0.495 0.000 1.060 38 D CA 0.139 54.103 54.000 -0.060 0.000 0.872 38 D CB 1.070 41.829 40.800 -0.068 0.000 1.012 38 D HN 0.068 nan 8.370 nan 0.000 0.503 39 R N -0.165 120.152 120.500 -0.305 0.000 2.734 39 R HA 0.343 4.682 4.340 -0.002 0.000 0.271 39 R C -1.641 174.673 176.300 0.022 0.000 1.021 39 R CA -0.550 55.305 56.100 -0.409 0.000 0.893 39 R CB 1.525 31.681 30.300 -0.241 0.000 1.244 39 R HN -0.105 nan 8.270 nan 0.000 0.464 40 c N 2.743 121.412 118.600 0.116 0.000 2.373 40 c HA 0.249 4.818 4.570 -0.002 0.000 0.354 40 c C 0.202 174.396 174.090 0.174 0.000 1.249 40 c CA -0.501 55.964 56.329 0.227 0.000 1.784 40 c CB -0.036 42.579 42.510 0.176 0.000 2.408 40 c HN 0.587 nan 8.230 nan 0.000 0.542 41 K N 7.396 127.927 120.400 0.219 0.000 2.382 41 K HA 0.108 4.427 4.320 -0.002 0.000 0.286 41 K C -0.936 175.810 176.600 0.244 0.000 1.062 41 K CA -1.237 55.138 56.287 0.147 0.000 1.000 41 K CB 0.593 33.129 32.500 0.060 0.000 0.954 41 K HN 0.389 nan 8.250 nan 0.000 0.470 42 P HA -0.186 nan 4.420 nan 0.000 0.213 42 P C -0.304 177.113 177.300 0.194 0.000 1.170 42 P CA 1.031 64.218 63.100 0.146 0.000 0.902 42 P CB 0.175 31.920 31.700 0.076 0.000 0.789 43 V N -0.294 119.693 119.914 0.120 0.000 2.735 43 V HA 0.560 4.679 4.120 -0.002 0.000 0.310 43 V C -0.453 175.640 176.094 -0.002 0.000 1.061 43 V CA -0.598 61.751 62.300 0.081 0.000 0.913 43 V CB 1.501 33.359 31.823 0.058 0.000 1.005 43 V HN 0.119 nan 8.190 nan 0.000 0.428 44 N N 0.961 119.613 118.700 -0.081 0.000 2.446 44 N HA 0.595 5.334 4.740 -0.002 0.000 0.272 44 N C -1.288 174.011 175.510 -0.350 0.000 1.127 44 N CA -0.255 52.658 53.050 -0.229 0.000 0.896 44 N CB 2.534 40.812 38.487 -0.349 0.000 1.658 44 N HN 0.663 nan 8.380 nan 0.000 0.483 45 T N 2.082 116.312 114.554 -0.540 0.000 2.841 45 T HA 0.564 4.913 4.350 -0.002 0.000 0.283 45 T C -1.218 173.011 174.700 -0.786 0.000 1.000 45 T CA -0.185 61.507 62.100 -0.679 0.000 0.977 45 T CB 0.360 68.575 68.868 -1.088 0.000 0.979 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.644 121.421 119.950 -0.288 0.000 2.482 46 F HA 0.578 5.105 4.527 -0.000 0.000 0.331 46 F C -0.087 175.526 175.800 -0.311 0.000 1.115 46 F CA -1.004 56.834 58.000 -0.269 0.000 0.955 46 F CB 1.605 40.519 39.000 -0.143 0.000 1.136 46 F HN 0.178 nan 8.300 nan 0.000 0.452 47 V N 3.597 123.460 119.914 -0.085 0.000 2.398 47 V HA 0.238 4.357 4.120 -0.002 0.000 0.286 47 V C -0.035 175.971 176.094 -0.146 0.000 1.026 47 V CA -0.765 61.516 62.300 -0.032 0.000 0.868 47 V CB 1.037 32.924 31.823 0.107 0.000 0.982 47 V HN 0.650 nan 8.190 nan 0.000 0.443 48 H N 4.179 123.294 119.070 0.075 0.000 2.498 48 H HA 0.451 5.006 4.556 -0.001 0.000 0.239 48 H C -0.265 175.091 175.328 0.046 0.000 1.586 48 H CA -0.187 55.889 56.048 0.047 0.000 1.164 48 H CB 0.448 30.208 29.762 -0.003 0.000 1.597 48 H HN 0.645 nan 8.280 nan 0.000 0.516 49 E N 0.657 120.926 120.200 0.115 0.000 2.423 49 E HA 0.206 4.555 4.350 -0.002 0.000 0.269 49 E C -0.028 176.621 176.600 0.082 0.000 0.948 49 E CA -0.823 55.635 56.400 0.096 0.000 0.802 49 E CB 1.686 31.442 29.700 0.093 0.000 1.339 49 E HN 0.325 nan 8.360 nan 0.000 0.445 50 S N 0.185 115.927 115.700 0.069 0.000 2.576 50 S HA 0.044 4.513 4.470 -0.002 0.000 0.276 50 S C 1.182 175.822 174.600 0.066 0.000 1.339 50 S CA -0.560 57.675 58.200 0.060 0.000 1.039 50 S CB 0.631 63.859 63.200 0.047 0.000 0.902 50 S HN 0.515 nan 8.310 nan 0.000 0.516 51 L N 3.038 124.300 121.223 0.066 0.000 2.013 51 L HA -0.033 4.306 4.340 -0.002 0.000 0.212 51 L C 2.640 179.538 176.870 0.047 0.000 1.073 51 L CA 2.508 57.391 54.840 0.073 0.000 0.753 51 L CB -1.800 40.298 42.059 0.065 0.000 0.890 51 L HN 0.978 nan 8.230 nan 0.000 0.432 52 A N -0.751 122.089 122.820 0.034 0.000 1.884 52 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 52 A C 2.085 179.678 177.584 0.015 0.000 1.197 52 A CA 2.217 54.266 52.037 0.019 0.000 0.637 52 A CB -1.035 17.977 19.000 0.020 0.000 0.827 52 A HN 0.580 nan 8.150 nan 0.000 0.450 53 D N -0.599 119.819 120.400 0.029 0.000 2.144 53 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 53 D C 2.084 178.398 176.300 0.024 0.000 0.984 53 D CA 1.466 55.483 54.000 0.029 0.000 0.834 53 D CB -0.250 40.577 40.800 0.044 0.000 0.955 53 D HN 0.257 nan 8.370 nan 0.000 0.465 54 V N 0.867 120.808 119.914 0.046 0.000 2.379 54 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 54 V C 2.450 178.528 176.094 -0.027 0.000 1.044 54 V CA 1.306 63.639 62.300 0.055 0.000 1.036 54 V CB -0.466 31.450 31.823 0.154 0.000 0.664 54 V HN 0.160 nan 8.190 nan 0.000 0.453 55 Q N 0.127 119.903 119.800 -0.041 0.000 2.124 55 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 55 Q C 2.387 178.312 176.000 -0.124 0.000 0.977 55 Q CA 1.667 57.405 55.803 -0.108 0.000 0.850 55 Q CB -0.418 28.277 28.738 -0.072 0.000 0.901 55 Q HN 0.668 nan 8.270 nan 0.000 0.429 56 A N 0.461 123.234 122.820 -0.078 0.000 2.070 56 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 56 A C 2.204 179.705 177.584 -0.139 0.000 1.159 56 A CA 1.051 53.038 52.037 -0.084 0.000 0.656 56 A CB -0.466 18.510 19.000 -0.041 0.000 0.800 56 A HN 0.224 nan 8.150 nan 0.000 0.453 57 V N -1.191 118.638 119.914 -0.142 0.000 2.867 57 V HA -0.266 3.853 4.120 -0.002 0.000 0.260 57 V C 2.162 178.101 176.094 -0.258 0.000 1.099 57 V CA 1.521 63.720 62.300 -0.168 0.000 1.122 57 V CB -1.300 30.463 31.823 -0.099 0.000 0.708 57 V HN 0.698 nan 8.190 nan 0.000 0.490 58 c N 0.827 119.202 118.600 -0.374 0.000 2.491 58 c HA 0.001 4.570 4.570 -0.002 0.000 0.277 58 c C 2.404 176.057 174.090 -0.727 0.000 1.455 58 c CA 1.094 56.987 56.329 -0.727 0.000 1.758 58 c CB -1.445 40.710 42.510 -0.592 0.000 1.745 58 c HN 0.749 nan 8.230 nan 0.000 0.558 59 S N -2.069 113.428 115.700 -0.339 0.000 2.730 59 S HA 0.225 4.694 4.470 -0.002 0.000 0.244 59 S C 0.243 174.798 174.600 -0.074 0.000 1.022 59 S CA -0.278 57.833 58.200 -0.148 0.000 1.014 59 S CB 0.203 63.359 63.200 -0.073 0.000 0.963 59 S HN 0.582 nan 8.310 nan 0.000 0.540 60 Q N 1.774 121.481 119.800 -0.155 0.000 2.931 60 Q HA 0.477 4.816 4.340 -0.002 0.000 0.198 60 Q C -0.299 175.669 176.000 -0.052 0.000 1.137 60 Q CA -0.315 55.208 55.803 -0.467 0.000 0.590 60 Q CB 0.159 28.458 28.738 -0.732 0.000 4.856 60 Q HN 0.200 nan 8.270 nan 0.000 0.348 61 K N 1.301 121.642 120.400 -0.099 0.000 2.378 61 K HA 0.082 4.401 4.320 -0.002 0.000 0.288 61 K C -1.058 175.518 176.600 -0.041 0.000 1.057 61 K CA 0.150 56.498 56.287 0.102 0.000 0.971 61 K CB -0.071 32.518 32.500 0.148 0.000 0.975 61 K HN 0.330 nan 8.250 nan 0.000 0.475 62 N N 3.796 122.405 118.700 -0.150 0.000 2.401 62 N HA 0.169 4.908 4.740 -0.002 0.000 0.255 62 N C -1.010 174.308 175.510 -0.320 0.000 1.110 62 N CA -0.424 52.307 53.050 -0.532 0.000 0.949 62 N CB 0.370 38.614 38.487 -0.406 0.000 1.110 62 N HN 0.306 nan 8.380 nan 0.000 0.490 63 V N 0.681 120.392 119.914 -0.338 0.000 3.113 63 V HA 0.941 5.060 4.120 -0.002 0.000 0.316 63 V C 0.328 176.318 176.094 -0.173 0.000 1.125 63 V CA -1.397 60.790 62.300 -0.189 0.000 1.026 63 V CB 0.993 32.738 31.823 -0.130 0.000 1.080 63 V HN 0.653 nan 8.190 nan 0.000 0.444 64 A N 0.332 123.087 122.820 -0.109 0.000 2.332 64 A HA 0.640 4.959 4.320 -0.002 0.000 0.258 64 A C 0.272 177.817 177.584 -0.065 0.000 1.087 64 A CA -0.191 51.797 52.037 -0.081 0.000 0.802 64 A CB 0.158 19.125 19.000 -0.055 0.000 1.042 64 A HN 1.138 nan 8.150 nan 0.000 0.489 65 c N 0.942 119.515 118.600 -0.045 0.000 2.362 65 c HA 0.379 4.948 4.570 -0.002 0.000 0.363 65 c C 1.931 176.016 174.090 -0.009 0.000 1.220 65 c CA -0.838 55.479 56.329 -0.019 0.000 2.379 65 c CB 0.980 43.485 42.510 -0.008 0.000 2.351 65 c HN 0.974 nan 8.230 nan 0.000 0.582 66 K N 2.165 122.572 120.400 0.012 0.000 2.074 66 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 66 K C 1.598 178.202 176.600 0.006 0.000 1.048 66 K CA 1.733 58.029 56.287 0.015 0.000 0.926 66 K CB -0.543 31.979 32.500 0.038 0.000 0.713 66 K HN 0.791 nan 8.250 nan 0.000 0.444 67 N N -0.049 118.652 118.700 0.000 0.000 2.571 67 N HA -0.088 4.651 4.740 -0.002 0.000 0.189 67 N C 1.219 176.719 175.510 -0.017 0.000 1.154 67 N CA 1.207 54.249 53.050 -0.012 0.000 0.907 67 N CB 0.262 38.730 38.487 -0.032 0.000 0.977 67 N HN 0.322 nan 8.380 nan 0.000 0.449 68 G N 0.021 108.810 108.800 -0.017 0.000 2.234 68 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.235 68 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.235 68 G C -0.116 174.769 174.900 -0.025 0.000 0.997 68 G CA -0.116 44.972 45.100 -0.020 0.000 0.623 68 G HN 0.466 nan 8.290 nan 0.000 0.514 69 Q N 0.951 120.734 119.800 -0.028 0.000 2.361 69 Q HA 0.380 4.719 4.340 -0.002 0.000 0.276 69 Q C 1.512 177.492 176.000 -0.032 0.000 1.022 69 Q CA 0.882 56.670 55.803 -0.026 0.000 0.898 69 Q CB 0.587 29.307 28.738 -0.030 0.000 1.246 69 Q HN 0.495 nan 8.270 nan 0.000 0.410 70 T N -1.552 112.985 114.554 -0.029 0.000 3.278 70 T HA 0.023 4.372 4.350 -0.002 0.000 0.251 70 T C 0.526 175.190 174.700 -0.059 0.000 1.039 70 T CA -0.226 61.843 62.100 -0.051 0.000 0.935 70 T CB -0.214 68.630 68.868 -0.040 0.000 1.034 70 T HN 0.625 nan 8.240 nan 0.000 0.575 71 N N 0.048 118.737 118.700 -0.018 0.000 2.273 71 N HA 0.115 4.854 4.740 -0.002 0.000 0.231 71 N C -0.483 175.053 175.510 0.044 0.000 1.134 71 N CA -0.478 52.612 53.050 0.066 0.000 0.856 71 N CB -0.493 38.081 38.487 0.146 0.000 1.068 71 N HN 0.274 nan 8.380 nan 0.000 0.510 72 c N 1.021 119.543 118.600 -0.130 0.000 2.370 72 c HA 0.529 5.098 4.570 -0.002 0.000 0.354 72 c C -0.617 173.266 174.090 -0.344 0.000 1.218 72 c CA -0.317 55.951 56.329 -0.103 0.000 2.154 72 c CB -0.596 41.867 42.510 -0.079 0.000 2.391 72 c HN 0.357 nan 8.230 nan 0.000 0.540 73 Y N 1.096 121.331 120.300 -0.108 0.000 2.425 73 Y HA 0.495 5.044 4.550 -0.002 0.000 0.344 73 Y C 0.097 175.917 175.900 -0.132 0.000 0.969 73 Y CA -0.422 57.610 58.100 -0.112 0.000 1.052 73 Y CB 1.080 39.462 38.460 -0.129 0.000 1.215 73 Y HN 0.608 nan 8.280 nan 0.000 0.451 74 Q N 1.794 121.593 119.800 -0.001 0.000 2.282 74 Q HA 0.514 4.853 4.340 -0.002 0.000 0.260 74 Q C -0.624 175.366 176.000 -0.016 0.000 0.964 74 Q CA -0.895 54.897 55.803 -0.018 0.000 0.880 74 Q CB 1.308 30.024 28.738 -0.035 0.000 1.286 74 Q HN 0.802 nan 8.270 nan 0.000 0.445 75 S N 2.976 118.697 115.700 0.035 0.000 2.531 75 S HA 0.084 4.553 4.470 -0.002 0.000 0.279 75 S C 0.530 175.248 174.600 0.196 0.000 1.305 75 S CA -0.473 57.752 58.200 0.041 0.000 1.058 75 S CB 0.368 63.626 63.200 0.097 0.000 0.899 75 S HN 0.644 nan 8.310 nan 0.000 0.493 76 Y N 2.712 123.087 120.300 0.126 0.000 2.165 76 Y HA -0.073 4.476 4.550 -0.002 0.000 0.286 76 Y C 1.961 177.990 175.900 0.215 0.000 1.155 76 Y CA 0.851 59.022 58.100 0.117 0.000 1.164 76 Y CB -1.159 37.347 38.460 0.078 0.000 0.978 76 Y HN 0.909 nan 8.280 nan 0.000 0.513 77 S N -1.016 114.898 115.700 0.357 0.000 2.747 77 S HA 0.512 4.981 4.470 -0.002 0.000 0.300 77 S C 0.189 174.844 174.600 0.091 0.000 1.121 77 S CA -0.403 57.938 58.200 0.234 0.000 0.995 77 S CB 1.727 65.010 63.200 0.139 0.000 1.113 77 S HN 0.260 nan 8.310 nan 0.000 0.547 78 T N -0.807 113.666 114.554 -0.136 0.000 2.849 78 T HA 0.624 4.973 4.350 -0.002 0.000 0.284 78 T C -0.063 174.590 174.700 -0.078 0.000 1.004 78 T CA -0.682 61.243 62.100 -0.293 0.000 1.021 78 T CB 0.034 68.717 68.868 -0.308 0.000 1.013 78 T HN 0.688 nan 8.240 nan 0.000 0.527 79 M N 1.135 120.708 119.600 -0.045 0.000 2.550 79 M HA 0.379 4.858 4.480 -0.002 0.000 0.292 79 M C -0.085 176.240 176.300 0.042 0.000 1.221 79 M CA -0.945 54.372 55.300 0.028 0.000 0.873 79 M CB 2.571 35.217 32.600 0.076 0.000 1.727 79 M HN 0.702 nan 8.290 nan 0.000 0.459 80 S N 2.195 117.936 115.700 0.069 0.000 2.465 80 S HA 0.526 4.995 4.470 -0.002 0.000 0.280 80 S C -0.755 173.948 174.600 0.172 0.000 1.232 80 S CA -0.155 58.093 58.200 0.081 0.000 1.066 80 S CB -0.346 62.897 63.200 0.071 0.000 0.929 80 S HN 0.495 nan 8.310 nan 0.000 0.494 81 I N 3.915 124.565 120.570 0.134 0.000 2.647 81 I HA 0.331 4.500 4.170 -0.002 0.000 0.295 81 I C -0.398 175.789 176.117 0.116 0.000 1.078 81 I CA -0.636 60.751 61.300 0.145 0.000 1.048 81 I CB 2.729 40.790 38.000 0.101 0.000 1.239 81 I HN 0.418 nan 8.210 nan 0.000 0.421 82 T N 2.937 117.573 114.554 0.136 0.000 2.812 82 T HA 0.255 4.604 4.350 -0.002 0.000 0.282 82 T C -0.947 173.806 174.700 0.088 0.000 0.990 82 T CA -0.468 61.692 62.100 0.100 0.000 0.960 82 T CB 1.482 70.419 68.868 0.115 0.000 0.948 82 T HN 0.533 nan 8.240 nan 0.000 0.438 83 D N 1.385 121.821 120.400 0.059 0.000 2.168 83 D HA 0.481 5.120 4.640 -0.002 0.000 0.246 83 D C -0.840 175.515 176.300 0.092 0.000 1.050 83 D CA -0.383 53.637 54.000 0.034 0.000 0.857 83 D CB 0.689 41.506 40.800 0.029 0.000 1.169 83 D HN 0.483 nan 8.370 nan 0.000 0.453 84 c N 4.314 122.957 118.600 0.072 0.000 2.322 84 c HA 0.637 5.206 4.570 -0.002 0.000 0.324 84 c C -0.185 174.019 174.090 0.191 0.000 1.249 84 c CA -0.772 55.632 56.329 0.125 0.000 1.453 84 c CB 0.063 42.578 42.510 0.009 0.000 2.145 84 c HN 0.591 nan 8.230 nan 0.000 0.466 85 R N 1.604 122.282 120.500 0.298 0.000 2.628 85 R HA 0.384 4.723 4.340 -0.002 0.000 0.288 85 R C -0.651 175.784 176.300 0.225 0.000 0.980 85 R CA -0.593 55.667 56.100 0.266 0.000 0.891 85 R CB 1.880 32.258 30.300 0.130 0.000 1.188 85 R HN 0.722 nan 8.270 nan 0.000 0.450 86 E N 1.582 121.817 120.200 0.058 0.000 2.413 86 E HA -0.011 4.338 4.350 -0.002 0.000 0.263 86 E C 0.194 176.733 176.600 -0.103 0.000 1.015 86 E CA 0.421 56.679 56.400 -0.237 0.000 0.916 86 E CB 0.771 30.336 29.700 -0.225 0.000 0.947 86 E HN 0.515 nan 8.360 nan 0.000 0.440 87 T N -0.545 113.932 114.554 -0.128 0.000 2.810 87 T HA 0.263 4.612 4.350 -0.002 0.000 0.277 87 T C 1.370 176.037 174.700 -0.055 0.000 0.973 87 T CA -0.426 61.639 62.100 -0.058 0.000 0.949 87 T CB 1.301 70.142 68.868 -0.045 0.000 1.075 87 T HN 0.485 nan 8.240 nan 0.000 0.537 88 G N 0.328 109.110 108.800 -0.031 0.000 2.432 88 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.219 88 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.219 88 G C 1.203 176.084 174.900 -0.031 0.000 1.135 88 G CA 0.703 45.788 45.100 -0.025 0.000 0.767 88 G HN 1.001 nan 8.290 nan 0.000 0.550 89 S N -0.501 115.177 115.700 -0.036 0.000 2.596 89 S HA 0.490 4.959 4.470 -0.002 0.000 0.248 89 S C 0.244 174.810 174.600 -0.055 0.000 1.162 89 S CA -0.201 57.977 58.200 -0.036 0.000 1.185 89 S CB 0.508 63.692 63.200 -0.027 0.000 0.833 89 S HN 0.109 nan 8.310 nan 0.000 0.472 90 S N 1.496 117.151 115.700 -0.074 0.000 2.438 90 S HA 0.577 5.046 4.470 -0.002 0.000 0.316 90 S C -0.723 173.839 174.600 -0.063 0.000 1.084 90 S CA -0.614 57.521 58.200 -0.108 0.000 1.107 90 S CB 0.667 63.744 63.200 -0.205 0.000 0.981 90 S HN 0.650 nan 8.310 nan 0.000 0.466 91 K N 3.940 124.316 120.400 -0.040 0.000 2.513 91 K HA 0.283 4.602 4.320 -0.002 0.000 0.251 91 K C -1.529 175.093 176.600 0.037 0.000 0.939 91 K CA -0.794 55.499 56.287 0.010 0.000 0.793 91 K CB 1.164 33.668 32.500 0.006 0.000 1.241 91 K HN 0.662 nan 8.250 nan 0.000 0.431 92 Y N 5.441 125.726 120.300 -0.025 0.000 2.610 92 Y HA 0.080 4.630 4.550 -0.000 0.000 0.332 92 Y C -1.447 174.448 175.900 -0.007 0.000 1.201 92 Y CA -0.752 57.342 58.100 -0.010 0.000 1.465 92 Y CB 0.882 39.342 38.460 -0.001 0.000 1.283 92 Y HN 0.528 nan 8.280 nan 0.000 0.563 93 P HA 0.070 nan 4.420 nan 0.000 0.256 93 P C -1.156 175.903 177.300 -0.402 0.000 1.384 93 P CA 0.346 62.773 63.100 -1.121 0.000 0.879 93 P CB -0.050 30.993 31.700 -1.095 0.000 1.403 94 N N 0.290 118.866 118.700 -0.207 0.000 3.234 94 N HA 0.175 4.914 4.740 -0.002 0.000 0.272 94 N C -0.334 175.133 175.510 -0.071 0.000 1.254 94 N CA -0.570 52.414 53.050 -0.109 0.000 1.087 94 N CB 0.108 38.545 38.487 -0.083 0.000 1.356 94 N HN 0.122 nan 8.380 nan 0.000 0.511 95 c N 1.436 120.013 118.600 -0.039 0.000 2.601 95 c HA 0.638 5.207 4.570 -0.002 0.000 0.409 95 c C 0.934 174.950 174.090 -0.124 0.000 1.293 95 c CA -0.759 55.523 56.329 -0.079 0.000 2.101 95 c CB -0.494 42.058 42.510 0.071 0.000 2.639 95 c HN 0.551 nan 8.230 nan 0.000 0.592 96 A N 2.592 125.220 122.820 -0.319 0.000 2.374 96 A HA 0.792 5.111 4.320 -0.002 0.000 0.305 96 A C -1.395 175.941 177.584 -0.413 0.000 1.053 96 A CA -0.365 51.549 52.037 -0.205 0.000 0.726 96 A CB 0.629 19.561 19.000 -0.112 0.000 1.229 96 A HN 0.803 nan 8.150 nan 0.000 0.431 97 Y N 0.748 121.069 120.300 0.036 0.000 2.524 97 Y HA 0.547 5.095 4.550 -0.002 0.000 0.344 97 Y C 0.368 176.300 175.900 0.052 0.000 1.012 97 Y CA -0.662 57.467 58.100 0.048 0.000 1.068 97 Y CB 2.124 40.623 38.460 0.065 0.000 1.249 97 Y HN 0.654 nan 8.280 nan 0.000 0.468 98 K N 1.571 122.093 120.400 0.204 0.000 2.234 98 K HA 0.381 4.700 4.320 -0.002 0.000 0.277 98 K C -1.079 175.620 176.600 0.165 0.000 1.038 98 K CA -0.287 56.083 56.287 0.138 0.000 0.888 98 K CB 0.703 33.257 32.500 0.091 0.000 1.091 98 K HN 0.714 nan 8.250 nan 0.000 0.467 99 T N 3.289 117.931 114.554 0.147 0.000 2.744 99 T HA 0.201 4.550 4.350 -0.002 0.000 0.291 99 T C -0.713 174.036 174.700 0.082 0.000 0.957 99 T CA -0.215 61.974 62.100 0.148 0.000 1.002 99 T CB 1.114 70.087 68.868 0.175 0.000 0.919 99 T HN 0.489 nan 8.240 nan 0.000 0.468 100 T N 3.985 118.579 114.554 0.067 0.000 2.833 100 T HA 0.369 4.718 4.350 -0.002 0.000 0.297 100 T C -0.314 174.389 174.700 0.005 0.000 1.015 100 T CA -0.752 61.367 62.100 0.032 0.000 0.963 100 T CB 1.427 70.319 68.868 0.040 0.000 0.955 100 T HN 0.470 nan 8.240 nan 0.000 0.449 101 Q N 2.543 122.325 119.800 -0.030 0.000 2.235 101 Q HA 0.787 5.126 4.340 -0.002 0.000 0.250 101 Q C -0.865 175.113 176.000 -0.036 0.000 0.909 101 Q CA -0.332 55.433 55.803 -0.062 0.000 0.910 101 Q CB 1.107 29.769 28.738 -0.128 0.000 1.223 101 Q HN 0.898 nan 8.270 nan 0.000 0.432 102 A N 3.348 126.151 122.820 -0.028 0.000 2.544 102 A HA 0.602 4.921 4.320 -0.002 0.000 0.291 102 A C -1.678 175.900 177.584 -0.009 0.000 1.055 102 A CA -0.955 51.073 52.037 -0.015 0.000 0.651 102 A CB 1.080 20.082 19.000 0.002 0.000 1.296 102 A HN 0.761 nan 8.150 nan 0.000 0.431 103 N N 0.499 119.188 118.700 -0.018 0.000 2.518 103 N HA 0.626 5.365 4.740 -0.002 0.000 0.254 103 N C -0.963 174.511 175.510 -0.061 0.000 0.979 103 N CA -0.257 52.774 53.050 -0.031 0.000 0.930 103 N CB 1.383 39.845 38.487 -0.042 0.000 1.152 103 N HN 0.543 nan 8.380 nan 0.000 0.505 104 K N 0.304 120.671 120.400 -0.055 0.000 2.439 104 K HA 0.482 4.801 4.320 -0.002 0.000 0.260 104 K C -1.133 175.392 176.600 -0.125 0.000 1.032 104 K CA -0.836 55.394 56.287 -0.096 0.000 0.882 104 K CB 0.647 33.167 32.500 0.034 0.000 1.420 104 K HN 0.400 nan 8.250 nan 0.000 0.455 105 H N -0.098 119.010 119.070 0.063 0.000 2.652 105 H HA 0.501 5.056 4.556 -0.002 0.000 0.349 105 H C -0.411 174.946 175.328 0.048 0.000 1.099 105 H CA -0.211 55.870 56.048 0.055 0.000 1.417 105 H CB 0.988 30.776 29.762 0.044 0.000 1.457 105 H HN 0.618 nan 8.280 nan 0.000 0.568 106 A N 3.572 126.476 122.820 0.139 0.000 2.306 106 A HA 0.565 4.884 4.320 -0.002 0.000 0.314 106 A C -0.378 177.133 177.584 -0.122 0.000 1.164 106 A CA -0.619 51.440 52.037 0.037 0.000 0.822 106 A CB 0.367 19.446 19.000 0.132 0.000 1.130 106 A HN 0.713 nan 8.150 nan 0.000 0.496 107 I N 2.706 123.047 120.570 -0.382 0.000 2.418 107 I HA 0.474 4.643 4.170 -0.002 0.000 0.287 107 I C -0.318 175.482 176.117 -0.529 0.000 1.008 107 I CA -0.745 60.361 61.300 -0.323 0.000 1.104 107 I CB 1.849 39.718 38.000 -0.219 0.000 1.264 107 I HN 0.582 nan 8.210 nan 0.000 0.438 108 V N 2.739 122.482 119.914 -0.284 0.000 3.126 108 V HA 0.968 5.087 4.120 -0.002 0.000 0.314 108 V C -0.336 175.730 176.094 -0.047 0.000 1.138 108 V CA -0.760 61.409 62.300 -0.218 0.000 1.034 108 V CB 1.858 33.573 31.823 -0.180 0.000 1.075 108 V HN 0.720 nan 8.190 nan 0.000 0.442 109 A N 0.771 123.601 122.820 0.017 0.000 2.317 109 A HA 0.823 5.142 4.320 -0.002 0.000 0.327 109 A C -0.256 177.254 177.584 -0.123 0.000 1.178 109 A CA -0.385 51.680 52.037 0.048 0.000 0.817 109 A CB 0.721 19.806 19.000 0.142 0.000 1.189 109 A HN 1.196 nan 8.150 nan 0.000 0.489 110 c N 1.393 119.863 118.600 -0.218 0.000 2.529 110 c HA 0.939 5.508 4.570 -0.002 0.000 0.329 110 c C -0.157 173.615 174.090 -0.531 0.000 1.194 110 c CA -0.411 55.536 56.329 -0.637 0.000 1.779 110 c CB 1.031 42.728 42.510 -1.354 0.000 2.322 110 c HN 1.027 nan 8.230 nan 0.000 0.500 111 E N 0.603 120.547 120.200 -0.427 0.000 2.409 111 E HA 0.561 4.910 4.350 -0.002 0.000 0.280 111 E C -0.374 176.294 176.600 0.113 0.000 1.079 111 E CA -0.228 56.197 56.400 0.042 0.000 0.840 111 E CB 1.016 30.747 29.700 0.052 0.000 1.309 111 E HN 1.748 nan 8.360 nan 0.000 0.447 112 G N 1.003 109.922 108.800 0.198 0.000 2.796 112 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.571 112 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.571 112 G C -1.084 173.903 174.900 0.146 0.000 1.370 112 G CA -0.193 44.980 45.100 0.122 0.000 0.856 112 G HN 0.854 nan 8.290 nan 0.000 0.538 113 N N 0.773 119.517 118.700 0.073 0.000 2.504 113 N HA 0.548 5.287 4.740 -0.002 0.000 0.280 113 N C -1.806 173.723 175.510 0.032 0.000 1.052 113 N CA -1.163 51.917 53.050 0.051 0.000 0.887 113 N CB 1.403 39.901 38.487 0.019 0.000 1.323 113 N HN 0.716 nan 8.380 nan 0.000 0.509 114 P HA -0.023 nan 4.420 nan 0.000 0.269 114 P C -1.148 176.203 177.300 0.085 0.000 1.209 114 P CA 0.031 63.157 63.100 0.042 0.000 0.776 114 P CB 0.603 32.314 31.700 0.017 0.000 0.876 115 Y N 3.158 123.411 120.300 -0.077 0.000 2.624 115 Y HA 0.309 4.857 4.550 -0.003 0.000 0.354 115 Y C 0.308 176.120 175.900 -0.147 0.000 1.051 115 Y CA -0.352 57.684 58.100 -0.108 0.000 1.377 115 Y CB -0.277 38.108 38.460 -0.125 0.000 1.168 115 Y HN 0.269 nan 8.280 nan 0.000 0.525 116 V N 3.978 123.742 119.914 -0.250 0.000 3.158 116 V HA 0.761 4.880 4.120 -0.002 0.000 0.311 116 V C -2.953 172.857 176.094 -0.472 0.000 1.181 116 V CA -3.404 58.702 62.300 -0.324 0.000 1.054 116 V CB 2.004 33.714 31.823 -0.188 0.000 1.085 116 V HN 0.443 nan 8.190 nan 0.000 0.446 117 P HA 0.280 nan 4.420 nan 0.000 0.267 117 P C 0.384 177.216 177.300 -0.780 0.000 1.205 117 P CA 0.380 62.953 63.100 -0.879 0.000 0.765 117 P CB 0.892 31.695 31.700 -1.495 0.000 0.828 118 V N -0.339 119.333 119.914 -0.404 0.000 3.398 118 V HA 0.356 4.475 4.120 -0.002 0.000 0.298 118 V C 0.134 176.427 176.094 0.331 0.000 1.496 118 V CA 0.319 62.607 62.300 -0.021 0.000 1.044 118 V CB -0.557 31.262 31.823 -0.007 0.000 0.880 118 V HN 0.649 nan 8.190 nan 0.000 0.443 119 H N -0.378 118.854 119.070 0.269 0.000 3.094 119 H HA 0.394 4.950 4.556 0.001 0.000 0.335 119 H C -2.553 173.031 175.328 0.426 0.000 1.254 119 H CA -0.517 55.776 56.048 0.409 0.000 1.240 119 H CB 2.226 32.092 29.762 0.172 0.000 1.936 119 H HN 0.133 nan 8.280 nan 0.000 0.536 120 F N 4.363 123.932 119.950 -0.636 0.000 2.332 120 F HA 0.177 4.703 4.527 -0.002 0.000 0.368 120 F C 0.833 176.170 175.800 -0.772 0.000 1.110 120 F CA -0.382 57.257 58.000 -0.602 0.000 1.087 120 F CB 0.812 39.185 39.000 -1.044 0.000 1.235 120 F HN 0.717 nan 8.300 nan 0.000 0.470 121 D N 3.727 123.787 120.400 -0.566 0.000 2.091 121 D HA 0.260 4.899 4.640 -0.002 0.000 0.199 121 D C 0.171 176.408 176.300 -0.105 0.000 0.980 121 D CA 1.652 55.563 54.000 -0.148 0.000 0.831 121 D CB 0.350 41.127 40.800 -0.039 0.000 0.987 121 D HN 0.611 nan 8.370 nan 0.000 0.460 122 A N -1.532 121.108 122.820 -0.300 0.000 2.456 122 A HA 0.550 4.869 4.320 -0.002 0.000 0.294 122 A C -1.540 176.014 177.584 -0.050 0.000 1.057 122 A CA -0.171 51.857 52.037 -0.015 0.000 0.623 122 A CB 0.617 19.625 19.000 0.013 0.000 1.338 122 A HN 0.308 nan 8.150 nan 0.000 0.464 123 S N -0.348 115.438 115.700 0.145 0.000 2.614 123 S HA 0.750 5.219 4.470 -0.002 0.000 0.288 123 S C -0.703 173.969 174.600 0.119 0.000 1.137 123 S CA -0.438 57.857 58.200 0.158 0.000 0.992 123 S CB 1.021 64.387 63.200 0.277 0.000 1.026 123 S HN 1.492 nan 8.310 nan 0.000 0.486 124 V N 0.000 119.992 119.914 0.130 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 124 V CA 0.000 62.385 62.300 0.142 0.000 1.235 124 V CB 0.000 31.891 31.823 0.114 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556