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 1z6s_1_B 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.580 122.793 120.200 0.022 0.000 2.480 2 E HA -0.019 4.325 4.350 -0.009 0.000 0.258 2 E C -0.287 176.334 176.600 0.034 0.000 0.984 2 E CA 0.243 56.659 56.400 0.027 0.000 0.930 2 E CB 0.544 30.260 29.700 0.026 0.000 0.936 2 E HN 0.533 nan 8.360 nan 0.000 0.466 3 T N 1.589 116.166 114.554 0.038 0.000 2.860 3 T HA 0.269 4.614 4.350 -0.009 0.000 0.299 3 T C 1.223 175.960 174.700 0.061 0.000 1.045 3 T CA -0.187 61.940 62.100 0.044 0.000 1.071 3 T CB 1.547 70.439 68.868 0.041 0.000 0.985 3 T HN 0.523 nan 8.240 nan 0.000 0.537 4 A N 1.879 124.736 122.820 0.063 0.000 1.933 4 A HA 0.163 4.478 4.320 -0.009 0.000 0.218 4 A C 2.665 180.323 177.584 0.122 0.000 1.175 4 A CA 1.781 53.871 52.037 0.088 0.000 0.628 4 A CB -1.502 17.541 19.000 0.070 0.000 0.814 4 A HN 1.276 nan 8.150 nan 0.000 0.444 5 A N -0.266 122.606 122.820 0.087 0.000 1.933 5 A HA 0.183 4.497 4.320 -0.009 0.000 0.218 5 A C 2.464 180.142 177.584 0.156 0.000 1.175 5 A CA 2.004 54.100 52.037 0.099 0.000 0.628 5 A CB -0.866 18.160 19.000 0.043 0.000 0.814 5 A HN 1.012 nan 8.150 nan 0.000 0.444 6 A N -0.283 122.604 122.820 0.111 0.000 1.929 6 A HA -0.083 4.232 4.320 -0.009 0.000 0.216 6 A C 2.098 179.742 177.584 0.101 0.000 1.176 6 A CA 1.804 53.900 52.037 0.097 0.000 0.628 6 A CB -0.409 18.628 19.000 0.061 0.000 0.816 6 A HN 0.545 nan 8.150 nan 0.000 0.444 7 K N -1.226 119.237 120.400 0.104 0.000 2.063 7 K HA -0.188 4.126 4.320 -0.009 0.000 0.208 7 K C 1.776 178.440 176.600 0.106 0.000 1.048 7 K CA 1.780 58.116 56.287 0.083 0.000 0.928 7 K CB -0.375 32.177 32.500 0.087 0.000 0.713 7 K HN 0.393 nan 8.250 nan 0.000 0.442 8 F N 2.131 122.128 119.950 0.080 0.000 2.095 8 F HA -0.195 4.327 4.527 -0.008 0.000 0.298 8 F C 1.841 177.707 175.800 0.109 0.000 1.104 8 F CA 1.853 59.942 58.000 0.148 0.000 1.232 8 F CB -0.014 39.068 39.000 0.137 0.000 0.987 8 F HN 0.153 nan 8.300 nan 0.000 0.475 9 E N -0.152 120.163 120.200 0.190 0.000 2.077 9 E HA -0.256 4.089 4.350 -0.009 0.000 0.193 9 E C 2.329 178.915 176.600 -0.023 0.000 0.989 9 E CA 1.148 57.600 56.400 0.087 0.000 0.800 9 E CB -0.305 29.476 29.700 0.136 0.000 0.746 9 E HN 0.410 nan 8.360 nan 0.000 0.452 10 R N 0.996 121.481 120.500 -0.024 0.000 2.081 10 R HA -0.163 4.171 4.340 -0.009 0.000 0.235 10 R C 2.096 178.334 176.300 -0.103 0.000 1.131 10 R CA 1.580 57.655 56.100 -0.041 0.000 0.960 10 R CB 0.090 30.372 30.300 -0.030 0.000 0.856 10 R HN 0.188 nan 8.270 nan 0.000 0.436 11 Q N -1.678 117.947 119.800 -0.292 0.000 2.354 11 Q HA -0.038 4.296 4.340 -0.009 0.000 0.203 11 Q C 0.902 176.283 176.000 -1.030 0.000 0.933 11 Q CA 0.695 56.118 55.803 -0.633 0.000 0.901 11 Q CB 0.558 28.778 28.738 -0.863 0.000 1.007 11 Q HN 0.558 nan 8.270 nan 0.000 0.495 12 H N -1.877 116.886 119.070 -0.512 0.000 3.440 12 H HA 0.257 4.807 4.556 -0.009 0.000 0.259 12 H C 0.061 175.188 175.328 -0.335 0.000 1.120 12 H CA 0.024 55.656 56.048 -0.694 0.000 1.191 12 H CB 0.970 30.039 29.762 -1.156 0.000 1.537 12 H HN 0.084 nan 8.280 nan 0.000 0.547 13 M N 1.414 120.980 119.600 -0.056 0.000 2.238 13 M HA 0.209 4.684 4.480 -0.009 0.000 0.350 13 M C -0.551 175.811 176.300 0.102 0.000 1.138 13 M CA -0.294 55.034 55.300 0.047 0.000 1.040 13 M CB 1.584 34.224 32.600 0.066 0.000 1.639 13 M HN -0.024 nan 8.290 nan 0.000 0.451 14 D N 1.194 121.642 120.400 0.080 0.000 2.405 14 D HA 0.302 4.936 4.640 -0.009 0.000 0.264 14 D C -0.090 176.310 176.300 0.167 0.000 1.240 14 D CA -0.063 53.992 54.000 0.092 0.000 0.893 14 D CB 0.779 41.638 40.800 0.098 0.000 1.198 14 D HN 0.413 nan 8.370 nan 0.000 0.514 15 S N 0.044 115.810 115.700 0.109 0.000 2.607 15 S HA -0.071 4.394 4.470 -0.009 0.000 0.224 15 S C 1.976 176.626 174.600 0.083 0.000 0.969 15 S CA 0.553 58.815 58.200 0.104 0.000 0.927 15 S CB 0.039 63.284 63.200 0.076 0.000 0.772 15 S HN 0.579 nan 8.310 nan 0.000 0.533 16 S N 1.315 117.063 115.700 0.080 0.000 2.357 16 S HA -0.020 4.444 4.470 -0.009 0.000 0.221 16 S C 0.908 175.525 174.600 0.027 0.000 1.031 16 S CA 0.558 58.784 58.200 0.043 0.000 0.982 16 S CB -0.381 62.834 63.200 0.025 0.000 0.853 16 S HN 0.344 nan 8.310 nan 0.000 0.458 17 T N 1.691 116.261 114.554 0.026 0.000 2.912 17 T HA 0.534 4.878 4.350 -0.009 0.000 0.288 17 T C 1.114 175.732 174.700 -0.136 0.000 1.030 17 T CA -0.154 61.904 62.100 -0.070 0.000 1.020 17 T CB 1.843 70.636 68.868 -0.125 0.000 1.056 17 T HN 0.395 nan 8.240 nan 0.000 0.480 18 S N 0.335 115.949 115.700 -0.142 0.000 2.453 18 S HA 0.364 4.828 4.470 -0.009 0.000 0.231 18 S C 0.769 175.218 174.600 -0.252 0.000 1.005 18 S CA 0.275 58.403 58.200 -0.121 0.000 0.949 18 S CB -0.118 63.037 63.200 -0.075 0.000 0.774 18 S HN 1.098 nan 8.310 nan 0.000 0.510 19 A N -0.715 121.820 122.820 -0.475 0.000 2.586 19 A HA 0.841 5.156 4.320 -0.009 0.000 0.291 19 A C 0.621 177.803 177.584 -0.670 0.000 1.062 19 A CA -0.348 51.351 52.037 -0.564 0.000 0.666 19 A CB 0.007 18.860 19.000 -0.246 0.000 1.281 19 A HN 0.587 nan 8.150 nan 0.000 0.421 20 A N 0.331 122.771 122.820 -0.634 0.000 1.832 20 A HA 0.332 4.646 4.320 -0.009 0.000 0.214 20 A C 1.687 179.113 177.584 -0.265 0.000 1.204 20 A CA 1.863 53.519 52.037 -0.636 0.000 0.606 20 A CB -1.088 17.500 19.000 -0.688 0.000 0.849 20 A HN 2.345 nan 8.150 nan 0.000 0.445 21 S N -0.789 114.806 115.700 -0.175 0.000 3.297 21 S HA -0.174 4.290 4.470 -0.009 0.000 0.393 21 S C 0.221 174.796 174.600 -0.041 0.000 0.972 21 S CA 0.841 58.990 58.200 -0.084 0.000 1.182 21 S CB -1.293 61.862 63.200 -0.076 0.000 0.888 21 S HN 1.176 nan 8.310 nan 0.000 0.465 22 S N -0.236 115.456 115.700 -0.013 0.000 2.736 22 S HA 0.541 5.005 4.470 -0.009 0.000 0.285 22 S C 0.855 175.500 174.600 0.075 0.000 1.163 22 S CA 0.053 58.273 58.200 0.034 0.000 1.025 22 S CB 1.605 64.836 63.200 0.052 0.000 1.030 22 S HN 0.673 nan 8.310 nan 0.000 0.486 23 S N 4.074 119.809 115.700 0.059 0.000 2.469 23 S HA -0.131 4.333 4.470 -0.009 0.000 0.238 23 S C 1.346 176.005 174.600 0.098 0.000 0.998 23 S CA 1.548 59.793 58.200 0.074 0.000 0.957 23 S CB -0.589 62.642 63.200 0.052 0.000 0.764 23 S HN 0.752 nan 8.310 nan 0.000 0.514 24 N N 0.183 118.936 118.700 0.088 0.000 2.494 24 N HA 0.005 4.739 4.740 -0.009 0.000 0.182 24 N C 1.200 176.759 175.510 0.081 0.000 1.076 24 N CA 0.351 53.445 53.050 0.072 0.000 0.908 24 N CB -0.488 38.022 38.487 0.039 0.000 0.967 24 N HN 0.564 nan 8.380 nan 0.000 0.449 25 Y N 0.363 120.659 120.300 -0.006 0.000 2.040 25 Y HA -0.391 4.154 4.550 -0.009 0.000 0.275 25 Y C 2.221 178.095 175.900 -0.043 0.000 1.171 25 Y CA 2.004 60.083 58.100 -0.034 0.000 1.123 25 Y CB -0.711 37.734 38.460 -0.026 0.000 0.963 25 Y HN 0.166 nan 8.280 nan 0.000 0.493 26 c N 0.782 119.464 118.600 0.138 0.000 2.432 26 c HA -0.196 4.368 4.570 -0.009 0.000 0.277 26 c C 2.509 176.543 174.090 -0.094 0.000 1.249 26 c CA 1.242 57.580 56.329 0.014 0.000 1.725 26 c CB -1.452 41.151 42.510 0.155 0.000 2.028 26 c HN 0.656 nan 8.230 nan 0.000 0.477 27 N N 0.704 119.446 118.700 0.071 0.000 2.060 27 N HA -0.191 4.543 4.740 -0.009 0.000 0.195 27 N C 1.820 177.315 175.510 -0.025 0.000 1.028 27 N CA 1.342 54.460 53.050 0.112 0.000 0.861 27 N CB -0.668 37.888 38.487 0.116 0.000 1.029 27 N HN 0.576 nan 8.380 nan 0.000 0.428 28 Q N 0.137 119.870 119.800 -0.112 0.000 2.016 28 Q HA -0.005 4.329 4.340 -0.009 0.000 0.200 28 Q C 1.894 177.734 176.000 -0.267 0.000 0.978 28 Q CA 1.006 56.706 55.803 -0.173 0.000 0.833 28 Q CB -0.106 28.512 28.738 -0.200 0.000 0.895 28 Q HN 0.295 nan 8.270 nan 0.000 0.427 29 M N -0.157 119.166 119.600 -0.463 0.000 2.132 29 M HA -0.127 4.347 4.480 -0.009 0.000 0.263 29 M C 2.100 178.221 176.300 -0.298 0.000 1.065 29 M CA 1.059 56.002 55.300 -0.594 0.000 1.122 29 M CB -0.778 31.103 32.600 -1.199 0.000 1.365 29 M HN 0.224 nan 8.290 nan 0.000 0.411 30 M N -0.218 119.253 119.600 -0.216 0.000 2.149 30 M HA -0.200 4.274 4.480 -0.009 0.000 0.261 30 M C 2.048 178.303 176.300 -0.075 0.000 1.064 30 M CA 1.495 56.701 55.300 -0.157 0.000 1.102 30 M CB -1.326 30.997 32.600 -0.462 0.000 1.369 30 M HN 0.280 nan 8.290 nan 0.000 0.408 31 K N 0.612 120.969 120.400 -0.072 0.000 2.001 31 K HA -0.120 4.195 4.320 -0.009 0.000 0.208 31 K C 2.029 178.598 176.600 -0.052 0.000 1.048 31 K CA 1.939 58.206 56.287 -0.034 0.000 0.932 31 K CB 0.015 32.496 32.500 -0.032 0.000 0.715 31 K HN 0.373 nan 8.250 nan 0.000 0.437 32 S N 0.187 115.829 115.700 -0.096 0.000 2.481 32 S HA 0.021 4.485 4.470 -0.009 0.000 0.231 32 S C 1.442 175.996 174.600 -0.076 0.000 0.996 32 S CA 0.329 58.473 58.200 -0.093 0.000 0.942 32 S CB 0.001 63.121 63.200 -0.133 0.000 0.768 32 S HN 0.217 nan 8.310 nan 0.000 0.520 33 R N 1.375 121.836 120.500 -0.066 0.000 2.427 33 R HA 0.290 4.624 4.340 -0.009 0.000 0.262 33 R C -0.230 176.055 176.300 -0.024 0.000 0.943 33 R CA -0.087 55.994 56.100 -0.031 0.000 1.081 33 R CB -0.934 29.385 30.300 0.031 0.000 1.166 33 R HN 0.366 nan 8.270 nan 0.000 0.534 34 N N 0.412 119.100 118.700 -0.019 0.000 2.776 34 N HA -0.161 4.573 4.740 -0.009 0.000 0.249 34 N C 0.171 175.680 175.510 0.000 0.000 1.111 34 N CA 0.602 53.650 53.050 -0.005 0.000 0.711 34 N CB -1.597 36.886 38.487 -0.006 0.000 1.065 34 N HN 0.292 nan 8.380 nan 0.000 0.556 35 L N -0.475 120.746 121.223 -0.003 0.000 2.667 35 L HA 0.166 4.501 4.340 -0.009 0.000 0.232 35 L C 1.414 178.321 176.870 0.063 0.000 1.138 35 L CA 0.997 55.835 54.840 -0.003 0.000 0.921 35 L CB 0.121 42.145 42.059 -0.060 0.000 1.180 35 L HN 0.282 nan 8.230 nan 0.000 0.487 36 T N -5.718 108.894 114.554 0.096 0.000 3.288 36 T HA 0.123 4.468 4.350 -0.009 0.000 0.293 36 T C 1.372 176.203 174.700 0.218 0.000 1.008 36 T CA -0.445 61.766 62.100 0.185 0.000 0.929 36 T CB 0.399 69.389 68.868 0.204 0.000 1.152 36 T HN -0.102 nan 8.240 nan 0.000 0.517 37 K N 1.800 122.282 120.400 0.138 0.000 1.984 37 K HA -0.061 4.253 4.320 -0.009 0.000 0.209 37 K C 0.940 177.649 176.600 0.182 0.000 1.046 37 K CA 1.784 58.152 56.287 0.136 0.000 0.934 37 K CB -0.127 32.411 32.500 0.063 0.000 0.717 37 K HN 0.349 nan 8.250 nan 0.000 0.438 38 D N -0.352 120.067 120.400 0.030 0.000 2.394 38 D HA 0.017 4.651 4.640 -0.009 0.000 0.226 38 D C 0.371 176.292 176.300 -0.633 0.000 0.990 38 D CA 0.460 54.368 54.000 -0.154 0.000 0.902 38 D CB 0.508 41.241 40.800 -0.112 0.000 1.038 38 D HN 0.212 nan 8.370 nan 0.000 0.499 39 R N -0.940 119.320 120.500 -0.400 0.000 2.795 39 R HA 0.564 4.899 4.340 -0.009 0.000 0.268 39 R C -1.105 175.197 176.300 0.003 0.000 1.041 39 R CA -0.710 55.124 56.100 -0.443 0.000 0.927 39 R CB 0.341 30.479 30.300 -0.271 0.000 1.235 39 R HN -0.223 nan 8.270 nan 0.000 0.463 40 c N 1.292 119.959 118.600 0.112 0.000 2.464 40 c HA 0.353 4.918 4.570 -0.009 0.000 0.370 40 c C 0.282 174.462 174.090 0.151 0.000 1.267 40 c CA -0.507 55.937 56.329 0.190 0.000 1.781 40 c CB -0.586 41.998 42.510 0.122 0.000 2.431 40 c HN 0.730 nan 8.230 nan 0.000 0.556 41 K N 4.744 125.256 120.400 0.187 0.000 2.402 41 K HA 0.077 4.391 4.320 -0.009 0.000 0.285 41 K C -1.631 175.104 176.600 0.226 0.000 1.054 41 K CA -0.725 55.642 56.287 0.133 0.000 1.001 41 K CB 0.701 33.233 32.500 0.054 0.000 0.946 41 K HN 0.362 nan 8.250 nan 0.000 0.473 42 P HA -0.116 nan 4.420 nan 0.000 0.216 42 P C -0.601 176.813 177.300 0.189 0.000 1.153 42 P CA 0.591 63.776 63.100 0.141 0.000 0.848 42 P CB 0.343 32.084 31.700 0.069 0.000 0.787 43 V N -0.638 119.348 119.914 0.120 0.000 2.686 43 V HA 0.529 4.644 4.120 -0.009 0.000 0.306 43 V C -0.746 175.343 176.094 -0.008 0.000 1.065 43 V CA -0.571 61.776 62.300 0.078 0.000 0.894 43 V CB 1.823 33.683 31.823 0.061 0.000 1.004 43 V HN -0.047 nan 8.190 nan 0.000 0.424 44 N N 1.272 119.917 118.700 -0.092 0.000 2.452 44 N HA 0.512 5.246 4.740 -0.009 0.000 0.277 44 N C -1.185 174.090 175.510 -0.392 0.000 1.078 44 N CA -0.267 52.619 53.050 -0.273 0.000 0.947 44 N CB 2.270 40.502 38.487 -0.425 0.000 1.655 44 N HN 0.628 nan 8.380 nan 0.000 0.490 45 T N 2.731 116.967 114.554 -0.530 0.000 2.824 45 T HA 0.525 4.870 4.350 -0.009 0.000 0.280 45 T C -0.945 173.302 174.700 -0.755 0.000 0.995 45 T CA -0.080 61.660 62.100 -0.600 0.000 1.009 45 T CB 0.194 68.573 68.868 -0.815 0.000 0.955 45 T HN 0.239 nan 8.240 nan 0.000 0.452 46 F N 1.607 121.382 119.950 -0.291 0.000 2.469 46 F HA 0.564 5.085 4.527 -0.010 0.000 0.332 46 F C 0.021 175.548 175.800 -0.454 0.000 1.103 46 F CA -1.056 56.752 58.000 -0.321 0.000 0.979 46 F CB 1.479 40.369 39.000 -0.184 0.000 1.137 46 F HN 0.172 nan 8.300 nan 0.000 0.463 47 V N 3.283 123.085 119.914 -0.186 0.000 2.370 47 V HA 0.235 4.349 4.120 -0.009 0.000 0.283 47 V C -0.174 175.799 176.094 -0.202 0.000 1.023 47 V CA -0.802 61.397 62.300 -0.168 0.000 0.857 47 V CB 0.931 32.775 31.823 0.036 0.000 0.985 47 V HN 0.637 nan 8.190 nan 0.000 0.443 48 H N 3.882 122.993 119.070 0.067 0.000 2.498 48 H HA 0.491 5.041 4.556 -0.010 0.000 0.239 48 H C -0.189 175.162 175.328 0.037 0.000 1.586 48 H CA -0.218 55.852 56.048 0.038 0.000 1.164 48 H CB 0.271 30.028 29.762 -0.008 0.000 1.597 48 H HN 0.623 nan 8.280 nan 0.000 0.516 49 E N 0.642 120.916 120.200 0.123 0.000 2.392 49 E HA 0.208 4.552 4.350 -0.009 0.000 0.269 49 E C 0.029 176.682 176.600 0.088 0.000 0.924 49 E CA -0.790 55.668 56.400 0.096 0.000 0.784 49 E CB 2.000 31.750 29.700 0.084 0.000 1.292 49 E HN 0.345 nan 8.360 nan 0.000 0.447 50 S N 0.264 116.007 115.700 0.071 0.000 2.566 50 S HA -0.034 4.431 4.470 -0.009 0.000 0.280 50 S C 1.215 175.859 174.600 0.073 0.000 1.343 50 S CA -0.433 57.806 58.200 0.064 0.000 1.036 50 S CB 0.473 63.702 63.200 0.049 0.000 0.866 50 S HN 0.536 nan 8.310 nan 0.000 0.526 51 L N 2.837 124.104 121.223 0.073 0.000 2.042 51 L HA 0.021 4.355 4.340 -0.009 0.000 0.210 51 L C 2.631 179.537 176.870 0.060 0.000 1.076 51 L CA 2.384 57.274 54.840 0.084 0.000 0.749 51 L CB -1.629 40.477 42.059 0.079 0.000 0.893 51 L HN 0.970 nan 8.230 nan 0.000 0.432 52 A N -0.786 122.060 122.820 0.044 0.000 1.917 52 A HA -0.263 4.051 4.320 -0.009 0.000 0.219 52 A C 2.004 179.603 177.584 0.025 0.000 1.182 52 A CA 2.097 54.151 52.037 0.029 0.000 0.633 52 A CB -0.899 18.117 19.000 0.026 0.000 0.819 52 A HN 0.529 nan 8.150 nan 0.000 0.448 53 D N -0.620 119.801 120.400 0.036 0.000 2.144 53 D HA -0.070 4.565 4.640 -0.009 0.000 0.200 53 D C 2.018 178.337 176.300 0.031 0.000 0.978 53 D CA 1.297 55.318 54.000 0.035 0.000 0.833 53 D CB -0.265 40.563 40.800 0.046 0.000 0.961 53 D HN 0.236 nan 8.370 nan 0.000 0.470 54 V N 0.607 120.553 119.914 0.052 0.000 2.379 54 V HA -0.200 3.914 4.120 -0.009 0.000 0.245 54 V C 2.346 178.433 176.094 -0.013 0.000 1.044 54 V CA 1.371 63.708 62.300 0.061 0.000 1.036 54 V CB -0.501 31.419 31.823 0.162 0.000 0.664 54 V HN 0.182 nan 8.190 nan 0.000 0.453 55 Q N 0.132 119.921 119.800 -0.019 0.000 2.170 55 Q HA -0.159 4.176 4.340 -0.009 0.000 0.203 55 Q C 2.319 178.258 176.000 -0.102 0.000 0.976 55 Q CA 1.652 57.408 55.803 -0.078 0.000 0.858 55 Q CB -0.400 28.312 28.738 -0.043 0.000 0.907 55 Q HN 0.671 nan 8.270 nan 0.000 0.433 56 A N 0.320 123.102 122.820 -0.063 0.000 2.121 56 A HA -0.081 4.234 4.320 -0.009 0.000 0.218 56 A C 2.193 179.703 177.584 -0.124 0.000 1.154 56 A CA 0.735 52.730 52.037 -0.071 0.000 0.679 56 A CB -0.344 18.640 19.000 -0.026 0.000 0.795 56 A HN 0.205 nan 8.150 nan 0.000 0.458 57 V N -0.901 118.934 119.914 -0.132 0.000 2.568 57 V HA -0.309 3.805 4.120 -0.009 0.000 0.253 57 V C 2.276 178.205 176.094 -0.274 0.000 1.072 57 V CA 1.823 64.022 62.300 -0.168 0.000 1.084 57 V CB -1.164 30.595 31.823 -0.106 0.000 0.676 57 V HN 0.716 nan 8.190 nan 0.000 0.469 58 c N 0.790 119.162 118.600 -0.379 0.000 2.466 58 c HA -0.017 4.548 4.570 -0.009 0.000 0.283 58 c C 2.374 176.024 174.090 -0.733 0.000 1.472 58 c CA 1.004 56.887 56.329 -0.743 0.000 1.765 58 c CB -1.602 40.566 42.510 -0.571 0.000 1.724 58 c HN 0.726 nan 8.230 nan 0.000 0.560 59 S N -1.385 114.099 115.700 -0.361 0.000 2.602 59 S HA 0.246 4.710 4.470 -0.009 0.000 0.240 59 S C 0.319 174.843 174.600 -0.127 0.000 0.992 59 S CA -0.400 57.686 58.200 -0.190 0.000 0.971 59 S CB 0.019 63.170 63.200 -0.082 0.000 0.855 59 S HN 0.705 nan 8.310 nan 0.000 0.481 60 Q N 1.400 121.067 119.800 -0.222 0.000 3.071 60 Q HA 0.404 4.738 4.340 -0.009 0.000 0.204 60 Q C -0.373 175.515 176.000 -0.187 0.000 1.165 60 Q CA -0.806 54.671 55.803 -0.544 0.000 0.372 60 Q CB 0.292 28.416 28.738 -1.022 0.000 5.650 60 Q HN 0.255 nan 8.270 nan 0.000 0.309 61 K N 2.385 122.626 120.400 -0.264 0.000 2.292 61 K HA 0.086 4.400 4.320 -0.009 0.000 0.290 61 K C -0.660 175.945 176.600 0.009 0.000 1.083 61 K CA 0.014 56.333 56.287 0.053 0.000 0.918 61 K CB 0.114 32.681 32.500 0.112 0.000 1.089 61 K HN 0.373 nan 8.250 nan 0.000 0.473 62 N N 3.662 122.345 118.700 -0.028 0.000 2.497 62 N HA 0.084 4.819 4.740 -0.009 0.000 0.268 62 N C -0.736 174.623 175.510 -0.252 0.000 1.171 62 N CA -0.307 52.526 53.050 -0.362 0.000 0.948 62 N CB 0.725 39.065 38.487 -0.245 0.000 1.069 62 N HN 0.339 nan 8.380 nan 0.000 0.460 63 V N 0.231 119.949 119.914 -0.326 0.000 3.114 63 V HA 0.782 4.896 4.120 -0.009 0.000 0.308 63 V C -0.153 175.824 176.094 -0.196 0.000 1.168 63 V CA -1.212 60.971 62.300 -0.195 0.000 1.015 63 V CB 0.962 32.699 31.823 -0.143 0.000 1.050 63 V HN 0.721 nan 8.190 nan 0.000 0.433 64 A N 1.101 123.846 122.820 -0.126 0.000 2.445 64 A HA 0.560 4.875 4.320 -0.009 0.000 0.242 64 A C 0.464 177.994 177.584 -0.090 0.000 1.075 64 A CA 0.014 51.990 52.037 -0.101 0.000 0.777 64 A CB -0.120 18.839 19.000 -0.069 0.000 1.013 64 A HN 1.235 nan 8.150 nan 0.000 0.493 65 c N 1.207 119.762 118.600 -0.074 0.000 2.500 65 c HA 0.244 4.809 4.570 -0.009 0.000 0.367 65 c C 2.085 176.156 174.090 -0.031 0.000 1.283 65 c CA -0.506 55.795 56.329 -0.046 0.000 2.456 65 c CB 0.508 42.993 42.510 -0.041 0.000 2.457 65 c HN 1.064 nan 8.230 nan 0.000 0.632 66 K N 1.516 121.912 120.400 -0.006 0.000 2.160 66 K HA -0.179 4.136 4.320 -0.009 0.000 0.206 66 K C 1.568 178.158 176.600 -0.017 0.000 1.047 66 K CA 1.942 58.228 56.287 -0.002 0.000 0.930 66 K CB -0.140 32.377 32.500 0.028 0.000 0.720 66 K HN 0.775 nan 8.250 nan 0.000 0.450 67 N N -0.529 118.151 118.700 -0.035 0.000 2.461 67 N HA -0.030 4.705 4.740 -0.009 0.000 0.188 67 N C 0.969 176.456 175.510 -0.039 0.000 1.134 67 N CA 1.147 54.170 53.050 -0.045 0.000 0.878 67 N CB 0.472 38.913 38.487 -0.076 0.000 0.972 67 N HN 0.258 nan 8.380 nan 0.000 0.456 68 G N -0.697 108.081 108.800 -0.037 0.000 2.217 68 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.246 68 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.246 68 G C -0.102 174.776 174.900 -0.038 0.000 0.990 68 G CA 0.262 45.341 45.100 -0.034 0.000 0.627 68 G HN 0.523 nan 8.290 nan 0.000 0.522 69 Q N 0.188 119.962 119.800 -0.042 0.000 2.492 69 Q HA 0.466 4.800 4.340 -0.009 0.000 0.238 69 Q C 1.312 177.282 176.000 -0.051 0.000 1.045 69 Q CA 0.935 56.714 55.803 -0.039 0.000 0.934 69 Q CB 0.433 29.148 28.738 -0.038 0.000 1.276 69 Q HN 0.522 nan 8.270 nan 0.000 0.521 70 T N -2.474 112.051 114.554 -0.049 0.000 3.296 70 T HA 0.097 4.441 4.350 -0.009 0.000 0.285 70 T C 0.157 174.794 174.700 -0.104 0.000 1.014 70 T CA -0.583 61.469 62.100 -0.081 0.000 0.920 70 T CB -0.193 68.636 68.868 -0.065 0.000 1.143 70 T HN 0.615 nan 8.240 nan 0.000 0.522 71 N N 0.498 119.162 118.700 -0.060 0.000 2.376 71 N HA 0.164 4.899 4.740 -0.009 0.000 0.249 71 N C -0.358 175.104 175.510 -0.081 0.000 1.140 71 N CA -0.419 52.635 53.050 0.007 0.000 0.870 71 N CB -0.661 37.906 38.487 0.134 0.000 1.124 71 N HN 0.303 nan 8.380 nan 0.000 0.505 72 c N 0.400 118.824 118.600 -0.293 0.000 2.358 72 c HA 0.598 5.162 4.570 -0.009 0.000 0.354 72 c C -0.730 172.993 174.090 -0.611 0.000 1.183 72 c CA -0.362 55.814 56.329 -0.255 0.000 2.150 72 c CB -0.071 42.345 42.510 -0.156 0.000 2.361 72 c HN 0.436 nan 8.230 nan 0.000 0.535 73 Y N 0.718 120.946 120.300 -0.119 0.000 2.433 73 Y HA 0.403 4.947 4.550 -0.010 0.000 0.337 73 Y C -0.054 175.755 175.900 -0.152 0.000 1.026 73 Y CA -0.393 57.629 58.100 -0.130 0.000 1.037 73 Y CB 1.079 39.451 38.460 -0.146 0.000 1.245 73 Y HN 0.578 nan 8.280 nan 0.000 0.443 74 Q N 2.490 122.271 119.800 -0.032 0.000 2.257 74 Q HA 0.411 4.746 4.340 -0.009 0.000 0.255 74 Q C -0.395 175.573 176.000 -0.052 0.000 0.920 74 Q CA -0.681 55.095 55.803 -0.046 0.000 0.927 74 Q CB 1.293 29.999 28.738 -0.052 0.000 1.229 74 Q HN 0.833 nan 8.270 nan 0.000 0.433 75 S N 3.375 119.078 115.700 0.005 0.000 2.549 75 S HA 0.022 4.487 4.470 -0.009 0.000 0.286 75 S C 0.515 175.229 174.600 0.191 0.000 1.314 75 S CA -0.327 57.888 58.200 0.025 0.000 1.062 75 S CB 0.288 63.531 63.200 0.072 0.000 0.865 75 S HN 0.622 nan 8.310 nan 0.000 0.498 76 Y N 2.353 122.744 120.300 0.152 0.000 2.242 76 Y HA 0.042 4.587 4.550 -0.009 0.000 0.291 76 Y C 1.663 177.721 175.900 0.262 0.000 1.137 76 Y CA 0.296 58.493 58.100 0.162 0.000 1.181 76 Y CB -0.761 37.756 38.460 0.095 0.000 0.989 76 Y HN 0.581 nan 8.280 nan 0.000 0.527 77 S N -0.358 115.533 115.700 0.318 0.000 2.654 77 S HA 0.334 4.798 4.470 -0.009 0.000 0.283 77 S C 0.282 174.792 174.600 -0.150 0.000 1.180 77 S CA -0.702 57.568 58.200 0.117 0.000 1.021 77 S CB 1.202 64.450 63.200 0.081 0.000 1.018 77 S HN 0.321 nan 8.310 nan 0.000 0.532 78 T N 0.327 114.649 114.554 -0.387 0.000 2.900 78 T HA 0.519 4.864 4.350 -0.009 0.000 0.307 78 T C -0.179 174.440 174.700 -0.135 0.000 1.065 78 T CA -0.341 61.509 62.100 -0.416 0.000 1.105 78 T CB -0.051 68.620 68.868 -0.329 0.000 0.979 78 T HN 0.481 nan 8.240 nan 0.000 0.544 79 M N 1.694 121.251 119.600 -0.072 0.000 2.591 79 M HA 0.371 4.845 4.480 -0.009 0.000 0.306 79 M C 0.190 176.507 176.300 0.028 0.000 1.190 79 M CA -0.911 54.392 55.300 0.005 0.000 0.889 79 M CB 2.586 35.212 32.600 0.044 0.000 1.728 79 M HN 0.754 nan 8.290 nan 0.000 0.458 80 S N 3.124 118.859 115.700 0.057 0.000 2.488 80 S HA 0.511 4.975 4.470 -0.009 0.000 0.278 80 S C -0.606 174.069 174.600 0.124 0.000 1.259 80 S CA -0.501 57.757 58.200 0.097 0.000 1.061 80 S CB -0.362 62.913 63.200 0.123 0.000 0.910 80 S HN 0.539 nan 8.310 nan 0.000 0.491 81 I N 1.803 122.437 120.570 0.108 0.000 3.042 81 I HA 0.714 4.879 4.170 -0.009 0.000 0.310 81 I C -0.858 175.303 176.117 0.073 0.000 1.117 81 I CA -0.825 60.492 61.300 0.028 0.000 1.003 81 I CB 2.494 40.505 38.000 0.019 0.000 1.228 81 I HN 0.321 nan 8.210 nan 0.000 0.443 82 T N 1.649 116.213 114.554 0.016 0.000 2.840 82 T HA 0.346 4.690 4.350 -0.009 0.000 0.287 82 T C -1.145 173.597 174.700 0.070 0.000 0.991 82 T CA -0.411 61.737 62.100 0.080 0.000 0.964 82 T CB 1.035 69.971 68.868 0.114 0.000 0.954 82 T HN 0.494 nan 8.240 nan 0.000 0.438 83 D N 2.140 122.574 120.400 0.056 0.000 2.295 83 D HA 0.301 4.935 4.640 -0.009 0.000 0.248 83 D C -0.355 176.000 176.300 0.092 0.000 1.154 83 D CA -0.191 53.833 54.000 0.039 0.000 0.857 83 D CB 0.966 41.791 40.800 0.041 0.000 1.117 83 D HN 0.483 nan 8.370 nan 0.000 0.468 84 c N 3.404 122.049 118.600 0.074 0.000 2.264 84 c HA 0.523 5.087 4.570 -0.009 0.000 0.324 84 c C 0.613 174.804 174.090 0.169 0.000 1.267 84 c CA -0.791 55.611 56.329 0.122 0.000 1.618 84 c CB -0.001 42.514 42.510 0.009 0.000 2.278 84 c HN 0.480 nan 8.230 nan 0.000 0.499 85 R N 2.329 122.983 120.500 0.256 0.000 2.532 85 R HA 0.316 4.651 4.340 -0.009 0.000 0.297 85 R C -0.350 176.087 176.300 0.228 0.000 0.984 85 R CA -0.329 55.908 56.100 0.228 0.000 0.884 85 R CB 1.113 31.484 30.300 0.120 0.000 1.182 85 R HN 0.891 nan 8.270 nan 0.000 0.442 86 E N 2.124 122.403 120.200 0.130 0.000 2.442 86 E HA -0.026 4.319 4.350 -0.009 0.000 0.262 86 E C -0.290 176.247 176.600 -0.106 0.000 1.004 86 E CA 0.166 56.443 56.400 -0.205 0.000 0.928 86 E CB 0.755 30.314 29.700 -0.235 0.000 0.937 86 E HN 0.642 nan 8.360 nan 0.000 0.446 87 T N 0.873 115.339 114.554 -0.146 0.000 2.813 87 T HA 0.197 4.541 4.350 -0.009 0.000 0.297 87 T C 1.269 175.933 174.700 -0.059 0.000 1.036 87 T CA -0.309 61.751 62.100 -0.068 0.000 1.044 87 T CB 1.400 70.233 68.868 -0.059 0.000 0.993 87 T HN 0.521 nan 8.240 nan 0.000 0.535 88 G N 0.191 108.972 108.800 -0.031 0.000 2.471 88 G HA2 -0.112 3.842 3.960 -0.009 0.000 0.219 88 G HA3 -0.112 3.842 3.960 -0.009 0.000 0.219 88 G C 1.541 176.425 174.900 -0.027 0.000 1.125 88 G CA 0.664 45.750 45.100 -0.023 0.000 0.775 88 G HN 0.970 nan 8.290 nan 0.000 0.548 89 S N -0.722 114.958 115.700 -0.033 0.000 2.535 89 S HA 0.284 4.748 4.470 -0.009 0.000 0.214 89 S C 1.130 175.703 174.600 -0.045 0.000 0.980 89 S CA 0.349 58.530 58.200 -0.031 0.000 0.907 89 S CB 0.150 63.335 63.200 -0.025 0.000 0.790 89 S HN 0.191 nan 8.310 nan 0.000 0.510 90 S N 1.816 117.472 115.700 -0.073 0.000 2.562 90 S HA 0.366 4.830 4.470 -0.009 0.000 0.281 90 S C -0.443 174.122 174.600 -0.058 0.000 1.333 90 S CA -0.227 57.913 58.200 -0.100 0.000 1.052 90 S CB 0.356 63.435 63.200 -0.202 0.000 0.884 90 S HN 0.587 nan 8.310 nan 0.000 0.506 91 K N 3.608 123.986 120.400 -0.037 0.000 2.616 91 K HA 0.152 4.467 4.320 -0.009 0.000 0.255 91 K C -1.585 175.040 176.600 0.041 0.000 0.995 91 K CA -0.681 55.614 56.287 0.013 0.000 0.860 91 K CB 0.737 33.239 32.500 0.005 0.000 1.264 91 K HN 0.720 nan 8.250 nan 0.000 0.451 92 Y N 5.917 126.199 120.300 -0.030 0.000 2.811 92 Y HA 0.018 4.568 4.550 -0.001 0.000 0.334 92 Y C -1.414 174.480 175.900 -0.010 0.000 1.247 92 Y CA -0.388 57.704 58.100 -0.013 0.000 1.526 92 Y CB 0.866 39.324 38.460 -0.004 0.000 1.284 92 Y HN 0.548 nan 8.280 nan 0.000 0.586 93 P HA 0.034 nan 4.420 nan 0.000 0.255 93 P C -0.737 176.341 177.300 -0.370 0.000 1.248 93 P CA 0.480 62.991 63.100 -0.982 0.000 0.807 93 P CB 0.307 31.489 31.700 -0.862 0.000 1.150 94 N N 0.595 119.181 118.700 -0.190 0.000 3.188 94 N HA 0.088 4.822 4.740 -0.009 0.000 0.279 94 N C -0.364 175.109 175.510 -0.061 0.000 1.213 94 N CA -0.185 52.805 53.050 -0.099 0.000 1.138 94 N CB -0.692 37.751 38.487 -0.075 0.000 1.417 94 N HN 0.105 nan 8.380 nan 0.000 0.526 95 c N 1.119 119.702 118.600 -0.028 0.000 2.632 95 c HA 0.611 5.175 4.570 -0.009 0.000 0.415 95 c C 1.019 175.053 174.090 -0.093 0.000 1.332 95 c CA -0.748 55.556 56.329 -0.041 0.000 1.874 95 c CB -1.032 41.554 42.510 0.127 0.000 2.596 95 c HN 0.604 nan 8.230 nan 0.000 0.590 96 A N 3.454 126.087 122.820 -0.312 0.000 2.398 96 A HA 0.799 5.113 4.320 -0.009 0.000 0.301 96 A C -1.471 175.852 177.584 -0.435 0.000 1.041 96 A CA -0.382 51.528 52.037 -0.212 0.000 0.711 96 A CB 0.755 19.693 19.000 -0.104 0.000 1.240 96 A HN 0.789 nan 8.150 nan 0.000 0.420 97 Y N 1.434 121.755 120.300 0.035 0.000 2.462 97 Y HA 0.459 5.003 4.550 -0.011 0.000 0.346 97 Y C 0.285 176.216 175.900 0.051 0.000 0.976 97 Y CA -0.906 57.222 58.100 0.047 0.000 1.044 97 Y CB 2.012 40.510 38.460 0.062 0.000 1.230 97 Y HN 0.462 nan 8.280 nan 0.000 0.455 98 K N 2.125 122.637 120.400 0.188 0.000 2.234 98 K HA 0.346 4.660 4.320 -0.009 0.000 0.282 98 K C -0.578 176.126 176.600 0.172 0.000 1.039 98 K CA -0.260 56.112 56.287 0.143 0.000 0.928 98 K CB 1.208 33.764 32.500 0.092 0.000 1.039 98 K HN 0.641 nan 8.250 nan 0.000 0.470 99 T N 2.387 117.032 114.554 0.151 0.000 2.767 99 T HA 0.279 4.623 4.350 -0.009 0.000 0.288 99 T C -0.224 174.533 174.700 0.094 0.000 0.963 99 T CA -0.233 61.958 62.100 0.152 0.000 1.019 99 T CB 0.682 69.652 68.868 0.169 0.000 0.923 99 T HN 0.336 nan 8.240 nan 0.000 0.468 100 T N 3.644 118.247 114.554 0.083 0.000 2.906 100 T HA 0.306 4.650 4.350 -0.009 0.000 0.302 100 T C -0.347 174.374 174.700 0.034 0.000 1.002 100 T CA -0.761 61.369 62.100 0.051 0.000 0.988 100 T CB 1.520 70.419 68.868 0.053 0.000 0.972 100 T HN 0.449 nan 8.240 nan 0.000 0.447 101 Q N 2.472 122.276 119.800 0.007 0.000 2.352 101 Q HA 0.661 4.996 4.340 -0.009 0.000 0.260 101 Q C -0.758 175.251 176.000 0.014 0.000 0.976 101 Q CA -0.079 55.721 55.803 -0.005 0.000 0.881 101 Q CB 0.621 29.332 28.738 -0.045 0.000 1.235 101 Q HN 0.895 nan 8.270 nan 0.000 0.419 102 A N 4.106 126.943 122.820 0.027 0.000 2.606 102 A HA 0.587 4.901 4.320 -0.009 0.000 0.293 102 A C -1.373 176.229 177.584 0.031 0.000 1.082 102 A CA -0.840 51.215 52.037 0.030 0.000 0.685 102 A CB 1.590 20.613 19.000 0.040 0.000 1.284 102 A HN 0.793 nan 8.150 nan 0.000 0.408 103 N N 1.200 119.912 118.700 0.019 0.000 2.518 103 N HA 0.412 5.146 4.740 -0.009 0.000 0.254 103 N C -1.347 174.154 175.510 -0.014 0.000 0.979 103 N CA -0.095 52.956 53.050 0.002 0.000 0.930 103 N CB 1.069 39.550 38.487 -0.011 0.000 1.152 103 N HN 0.576 nan 8.380 nan 0.000 0.505 104 K N 1.072 121.461 120.400 -0.017 0.000 2.512 104 K HA 0.347 4.661 4.320 -0.009 0.000 0.263 104 K C -0.789 175.781 176.600 -0.049 0.000 0.966 104 K CA -0.788 55.496 56.287 -0.005 0.000 0.851 104 K CB 2.152 34.697 32.500 0.075 0.000 1.395 104 K HN 0.426 nan 8.250 nan 0.000 0.440 105 H N 1.770 120.869 119.070 0.049 0.000 2.732 105 H HA 0.189 4.739 4.556 -0.009 0.000 0.351 105 H C 0.242 175.581 175.328 0.018 0.000 1.090 105 H CA 0.105 56.175 56.048 0.037 0.000 1.431 105 H CB 0.703 30.482 29.762 0.029 0.000 1.447 105 H HN 0.480 nan 8.280 nan 0.000 0.582 106 I N 0.109 120.740 120.570 0.103 0.000 2.607 106 I HA 0.522 4.687 4.170 -0.009 0.000 0.305 106 I C -0.523 175.507 176.117 -0.146 0.000 0.995 106 I CA -0.935 60.346 61.300 -0.032 0.000 1.148 106 I CB 1.563 39.597 38.000 0.058 0.000 1.323 106 I HN 0.336 nan 8.210 nan 0.000 0.461 107 I N 5.688 126.034 120.570 -0.374 0.000 2.447 107 I HA 0.500 4.665 4.170 -0.009 0.000 0.287 107 I C -0.542 175.302 176.117 -0.455 0.000 1.023 107 I CA -0.911 60.202 61.300 -0.312 0.000 1.083 107 I CB 1.972 39.831 38.000 -0.235 0.000 1.245 107 I HN 0.561 nan 8.210 nan 0.000 0.434 108 V N 2.558 122.314 119.914 -0.264 0.000 2.962 108 V HA 0.920 5.034 4.120 -0.009 0.000 0.313 108 V C -0.131 175.902 176.094 -0.103 0.000 1.099 108 V CA -0.775 61.380 62.300 -0.243 0.000 0.971 108 V CB 1.722 33.388 31.823 -0.262 0.000 1.028 108 V HN 0.746 nan 8.190 nan 0.000 0.430 109 A N 1.986 124.778 122.820 -0.047 0.000 2.309 109 A HA 0.743 5.058 4.320 -0.009 0.000 0.298 109 A C -0.064 177.448 177.584 -0.121 0.000 1.165 109 A CA -0.299 51.738 52.037 0.001 0.000 0.821 109 A CB 0.372 19.423 19.000 0.084 0.000 1.102 109 A HN 1.167 nan 8.150 nan 0.000 0.500 110 c N 1.331 119.842 118.600 -0.148 0.000 2.456 110 c HA 0.869 5.433 4.570 -0.009 0.000 0.325 110 c C 0.146 173.948 174.090 -0.479 0.000 1.217 110 c CA -0.373 55.653 56.329 -0.505 0.000 1.687 110 c CB 0.713 42.637 42.510 -0.976 0.000 2.270 110 c HN 0.998 nan 8.230 nan 0.000 0.499 111 E N 0.449 120.400 120.200 -0.415 0.000 2.390 111 E HA 0.541 4.885 4.350 -0.009 0.000 0.280 111 E C -0.235 176.380 176.600 0.026 0.000 0.992 111 E CA 0.282 56.646 56.400 -0.060 0.000 0.790 111 E CB 2.033 31.730 29.700 -0.005 0.000 1.248 111 E HN 1.371 nan 8.360 nan 0.000 0.447 112 G N 2.314 111.215 108.800 0.169 0.000 2.685 112 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.387 112 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.387 112 G C -1.022 173.966 174.900 0.147 0.000 1.324 112 G CA -0.217 44.952 45.100 0.115 0.000 0.878 112 G HN 0.611 nan 8.290 nan 0.000 0.527 113 N N 1.012 119.761 118.700 0.082 0.000 2.540 113 N HA 0.518 5.252 4.740 -0.009 0.000 0.275 113 N C -1.943 173.593 175.510 0.043 0.000 1.053 113 N CA -1.114 51.976 53.050 0.065 0.000 0.876 113 N CB 1.357 39.868 38.487 0.040 0.000 1.284 113 N HN 0.677 nan 8.380 nan 0.000 0.518 114 P HA 0.019 nan 4.420 nan 0.000 0.272 114 P C -1.194 176.158 177.300 0.088 0.000 1.223 114 P CA -0.023 63.109 63.100 0.054 0.000 0.784 114 P CB 0.670 32.387 31.700 0.029 0.000 0.923 115 Y N 2.702 122.966 120.300 -0.060 0.000 2.556 115 Y HA 0.367 4.912 4.550 -0.009 0.000 0.352 115 Y C 0.029 175.859 175.900 -0.117 0.000 1.006 115 Y CA -0.410 57.641 58.100 -0.082 0.000 1.277 115 Y CB -0.137 38.265 38.460 -0.095 0.000 1.136 115 Y HN 0.262 nan 8.280 nan 0.000 0.523 116 V N 3.931 123.675 119.914 -0.284 0.000 3.130 116 V HA 0.752 4.866 4.120 -0.009 0.000 0.310 116 V C -2.986 172.864 176.094 -0.407 0.000 1.158 116 V CA -3.342 58.785 62.300 -0.288 0.000 1.029 116 V CB 1.999 33.734 31.823 -0.147 0.000 1.057 116 V HN 0.462 nan 8.190 nan 0.000 0.436 117 P HA 0.276 nan 4.420 nan 0.000 0.268 117 P C 0.455 177.380 177.300 -0.624 0.000 1.204 117 P CA 0.305 62.956 63.100 -0.749 0.000 0.768 117 P CB 0.963 31.837 31.700 -1.377 0.000 0.842 118 V N -0.437 119.267 119.914 -0.349 0.000 3.432 118 V HA 0.328 4.442 4.120 -0.009 0.000 0.298 118 V C 0.178 176.400 176.094 0.213 0.000 1.464 118 V CA 0.385 62.666 62.300 -0.032 0.000 1.046 118 V CB -0.588 31.232 31.823 -0.004 0.000 0.887 118 V HN 0.624 nan 8.190 nan 0.000 0.441 119 H N -0.346 118.762 119.070 0.063 0.000 3.087 119 H HA 0.368 4.918 4.556 -0.009 0.000 0.348 119 H C -2.376 173.087 175.328 0.224 0.000 1.092 119 H CA -0.525 55.649 56.048 0.209 0.000 1.285 119 H CB 2.295 32.102 29.762 0.075 0.000 1.875 119 H HN 0.202 nan 8.280 nan 0.000 0.512 120 F N 4.820 124.456 119.950 -0.524 0.000 2.404 120 F HA 0.142 4.665 4.527 -0.008 0.000 0.358 120 F C 0.691 175.971 175.800 -0.866 0.000 1.120 120 F CA -0.084 57.559 58.000 -0.594 0.000 1.144 120 F CB 0.860 39.250 39.000 -1.016 0.000 1.133 120 F HN 0.675 nan 8.300 nan 0.000 0.495 121 D N 3.526 123.447 120.400 -0.799 0.000 2.201 121 D HA 0.368 5.002 4.640 -0.009 0.000 0.209 121 D C -0.325 175.822 176.300 -0.255 0.000 0.961 121 D CA 1.163 54.957 54.000 -0.344 0.000 0.861 121 D CB 0.457 41.188 40.800 -0.115 0.000 0.997 121 D HN 0.591 nan 8.370 nan 0.000 0.486 122 A N -1.075 121.439 122.820 -0.511 0.000 2.549 122 A HA 0.531 4.845 4.320 -0.009 0.000 0.291 122 A C -1.234 176.199 177.584 -0.252 0.000 1.034 122 A CA -0.349 51.570 52.037 -0.198 0.000 0.655 122 A CB 0.636 19.582 19.000 -0.090 0.000 1.299 122 A HN 0.116 nan 8.150 nan 0.000 0.427 123 S N -0.097 115.642 115.700 0.065 0.000 2.501 123 S HA 0.869 5.334 4.470 -0.009 0.000 0.301 123 S C 0.049 174.692 174.600 0.072 0.000 1.096 123 S CA 0.063 58.321 58.200 0.097 0.000 1.063 123 S CB 1.111 64.444 63.200 0.221 0.000 1.042 123 S HN 2.239 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.352 62.300 0.086 0.000 1.235 124 V CB 0.000 31.842 31.823 0.031 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556