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 1z6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 3.357 123.568 120.200 0.019 0.000 2.328 2 E HA 0.049 4.398 4.350 -0.003 0.000 0.265 2 E C -0.543 176.075 176.600 0.029 0.000 1.057 2 E CA 0.163 56.577 56.400 0.024 0.000 0.916 2 E CB 0.595 30.308 29.700 0.022 0.000 0.993 2 E HN 0.353 nan 8.360 nan 0.000 0.446 3 T N 1.437 116.012 114.554 0.034 0.000 2.813 3 T HA 0.255 4.603 4.350 -0.003 0.000 0.297 3 T C 1.327 176.058 174.700 0.053 0.000 1.036 3 T CA -0.193 61.930 62.100 0.039 0.000 1.044 3 T CB 1.546 70.436 68.868 0.037 0.000 0.993 3 T HN 0.476 nan 8.240 nan 0.000 0.535 4 A N 1.413 124.266 122.820 0.056 0.000 1.940 4 A HA 0.103 4.422 4.320 -0.003 0.000 0.219 4 A C 2.652 180.305 177.584 0.113 0.000 1.176 4 A CA 1.956 54.041 52.037 0.079 0.000 0.631 4 A CB -1.550 17.489 19.000 0.065 0.000 0.814 4 A HN 1.246 nan 8.150 nan 0.000 0.446 5 A N -0.276 122.593 122.820 0.081 0.000 1.898 5 A HA 0.191 4.509 4.320 -0.003 0.000 0.216 5 A C 2.508 180.178 177.584 0.144 0.000 1.181 5 A CA 2.018 54.109 52.037 0.090 0.000 0.620 5 A CB -0.989 18.032 19.000 0.034 0.000 0.819 5 A HN 1.060 nan 8.150 nan 0.000 0.442 6 A N -0.078 122.802 122.820 0.100 0.000 1.902 6 A HA -0.163 4.156 4.320 -0.003 0.000 0.217 6 A C 2.117 179.755 177.584 0.090 0.000 1.181 6 A CA 2.032 54.123 52.037 0.089 0.000 0.623 6 A CB -0.468 18.566 19.000 0.056 0.000 0.818 6 A HN 0.573 nan 8.150 nan 0.000 0.443 7 K N -1.326 119.127 120.400 0.088 0.000 2.063 7 K HA -0.186 4.132 4.320 -0.003 0.000 0.208 7 K C 1.790 178.428 176.600 0.063 0.000 1.048 7 K CA 1.791 58.112 56.287 0.056 0.000 0.928 7 K CB -0.380 32.156 32.500 0.059 0.000 0.713 7 K HN 0.412 nan 8.250 nan 0.000 0.442 8 F N 2.026 122.003 119.950 0.044 0.000 2.134 8 F HA -0.163 4.363 4.527 -0.002 0.000 0.299 8 F C 1.809 177.656 175.800 0.078 0.000 1.097 8 F CA 1.710 59.781 58.000 0.119 0.000 1.264 8 F CB 0.052 39.142 39.000 0.150 0.000 1.001 8 F HN 0.148 nan 8.300 nan 0.000 0.479 9 E N -0.030 120.306 120.200 0.226 0.000 2.072 9 E HA -0.255 4.093 4.350 -0.003 0.000 0.191 9 E C 2.300 178.897 176.600 -0.006 0.000 0.985 9 E CA 1.138 57.618 56.400 0.133 0.000 0.801 9 E CB -0.315 29.476 29.700 0.153 0.000 0.750 9 E HN 0.423 nan 8.360 nan 0.000 0.452 10 R N 1.096 121.577 120.500 -0.031 0.000 2.081 10 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 10 R C 2.145 178.360 176.300 -0.143 0.000 1.131 10 R CA 1.531 57.599 56.100 -0.054 0.000 0.960 10 R CB 0.069 30.342 30.300 -0.044 0.000 0.856 10 R HN 0.181 nan 8.270 nan 0.000 0.436 11 Q N -1.522 118.054 119.800 -0.375 0.000 2.245 11 Q HA -0.076 4.262 4.340 -0.003 0.000 0.201 11 Q C 0.953 176.334 176.000 -1.032 0.000 0.955 11 Q CA 0.848 56.206 55.803 -0.742 0.000 0.870 11 Q CB 0.441 28.515 28.738 -1.108 0.000 0.945 11 Q HN 0.591 nan 8.270 nan 0.000 0.461 12 H N -2.136 116.625 119.070 -0.516 0.000 3.457 12 H HA 0.230 4.785 4.556 -0.003 0.000 0.255 12 H C 0.111 175.287 175.328 -0.254 0.000 1.082 12 H CA -0.028 55.628 56.048 -0.654 0.000 1.189 12 H CB 0.847 29.970 29.762 -1.064 0.000 1.511 12 H HN 0.080 nan 8.280 nan 0.000 0.527 13 M N 1.770 121.378 119.600 0.013 0.000 2.108 13 M HA 0.187 4.665 4.480 -0.003 0.000 0.354 13 M C -0.425 175.978 176.300 0.172 0.000 1.229 13 M CA -0.104 55.264 55.300 0.113 0.000 1.081 13 M CB 0.953 33.628 32.600 0.126 0.000 1.606 13 M HN -0.001 nan 8.290 nan 0.000 0.467 14 D N 1.265 121.768 120.400 0.171 0.000 2.468 14 D HA 0.312 4.951 4.640 -0.003 0.000 0.272 14 D C 0.298 176.746 176.300 0.245 0.000 1.221 14 D CA -0.030 54.086 54.000 0.194 0.000 0.860 14 D CB 0.753 41.694 40.800 0.235 0.000 1.190 14 D HN 0.418 nan 8.370 nan 0.000 0.509 15 S N -0.401 115.394 115.700 0.158 0.000 2.447 15 S HA -0.101 4.367 4.470 -0.003 0.000 0.233 15 S C 1.919 176.586 174.600 0.111 0.000 1.006 15 S CA 0.531 58.815 58.200 0.138 0.000 0.957 15 S CB 0.132 63.391 63.200 0.098 0.000 0.773 15 S HN 0.395 nan 8.310 nan 0.000 0.507 16 S N 0.578 116.334 115.700 0.093 0.000 2.419 16 S HA -0.044 4.425 4.470 -0.003 0.000 0.235 16 S C 1.079 175.691 174.600 0.020 0.000 1.019 16 S CA 0.945 59.175 58.200 0.049 0.000 0.982 16 S CB -0.093 63.129 63.200 0.037 0.000 0.789 16 S HN 0.567 nan 8.310 nan 0.000 0.490 17 T N -0.074 114.486 114.554 0.010 0.000 2.885 17 T HA 0.375 4.724 4.350 -0.003 0.000 0.285 17 T C 0.839 175.412 174.700 -0.211 0.000 1.019 17 T CA -0.676 61.353 62.100 -0.118 0.000 1.010 17 T CB 1.615 70.368 68.868 -0.192 0.000 1.022 17 T HN 0.020 nan 8.240 nan 0.000 0.466 18 S N 2.258 117.840 115.700 -0.195 0.000 2.436 18 S HA 0.391 4.860 4.470 -0.003 0.000 0.228 18 S C 0.626 175.064 174.600 -0.270 0.000 1.014 18 S CA 0.373 58.484 58.200 -0.148 0.000 0.950 18 S CB 0.045 63.191 63.200 -0.090 0.000 0.784 18 S HN 0.988 nan 8.310 nan 0.000 0.504 19 A N 0.280 122.820 122.820 -0.467 0.000 2.513 19 A HA 0.720 5.038 4.320 -0.003 0.000 0.296 19 A C -0.607 176.586 177.584 -0.652 0.000 1.052 19 A CA -0.415 51.310 52.037 -0.520 0.000 0.714 19 A CB 0.796 19.660 19.000 -0.226 0.000 1.279 19 A HN 0.272 nan 8.150 nan 0.000 0.397 20 A N 1.831 124.157 122.820 -0.824 0.000 3.048 20 A HA 0.509 4.827 4.320 -0.003 0.000 0.264 20 A C 0.458 177.702 177.584 -0.566 0.000 1.796 20 A CA 0.207 51.601 52.037 -1.070 0.000 1.445 20 A CB -0.923 16.976 19.000 -1.836 0.000 1.074 20 A HN 0.944 nan 8.150 nan 0.000 0.621 21 S N 0.876 116.379 115.700 -0.329 0.000 2.835 21 S HA 0.317 4.785 4.470 -0.003 0.000 0.194 21 S C 0.224 174.775 174.600 -0.082 0.000 1.364 21 S CA -0.214 57.888 58.200 -0.164 0.000 1.167 21 S CB -0.098 63.022 63.200 -0.133 0.000 1.223 21 S HN 0.700 nan 8.310 nan 0.000 0.512 22 S N 1.193 116.873 115.700 -0.033 0.000 2.513 22 S HA 0.374 4.842 4.470 -0.003 0.000 0.299 22 S C 1.218 175.854 174.600 0.060 0.000 1.087 22 S CA -0.519 57.698 58.200 0.028 0.000 1.012 22 S CB 1.368 64.606 63.200 0.063 0.000 1.044 22 S HN 0.400 nan 8.310 nan 0.000 0.485 23 S N 3.660 119.387 115.700 0.046 0.000 2.469 23 S HA -0.070 4.398 4.470 -0.003 0.000 0.238 23 S C 1.082 175.731 174.600 0.082 0.000 0.998 23 S CA 0.725 58.960 58.200 0.058 0.000 0.957 23 S CB -0.485 62.738 63.200 0.039 0.000 0.764 23 S HN 0.762 nan 8.310 nan 0.000 0.514 24 N N 0.324 119.071 118.700 0.079 0.000 2.424 24 N HA 0.056 4.794 4.740 -0.003 0.000 0.178 24 N C 1.131 176.688 175.510 0.078 0.000 1.060 24 N CA 0.544 53.634 53.050 0.067 0.000 0.901 24 N CB -0.429 38.079 38.487 0.036 0.000 0.979 24 N HN 0.597 nan 8.380 nan 0.000 0.451 25 Y N 1.751 122.035 120.300 -0.026 0.000 2.069 25 Y HA -0.346 4.202 4.550 -0.003 0.000 0.278 25 Y C 2.424 178.275 175.900 -0.083 0.000 1.175 25 Y CA 1.701 59.761 58.100 -0.067 0.000 1.134 25 Y CB -0.530 37.889 38.460 -0.068 0.000 0.965 25 Y HN 0.026 nan 8.280 nan 0.000 0.498 26 c N 0.906 119.559 118.600 0.089 0.000 2.429 26 c HA -0.195 4.374 4.570 -0.003 0.000 0.277 26 c C 2.503 176.534 174.090 -0.097 0.000 1.262 26 c CA 1.257 57.566 56.329 -0.032 0.000 1.733 26 c CB -1.433 41.157 42.510 0.132 0.000 2.010 26 c HN 0.654 nan 8.230 nan 0.000 0.483 27 N N 0.849 119.580 118.700 0.051 0.000 2.094 27 N HA -0.165 4.573 4.740 -0.003 0.000 0.191 27 N C 1.772 177.265 175.510 -0.030 0.000 1.023 27 N CA 1.473 54.578 53.050 0.091 0.000 0.857 27 N CB -0.558 37.985 38.487 0.094 0.000 1.013 27 N HN 0.676 nan 8.380 nan 0.000 0.426 28 Q N -0.413 119.318 119.800 -0.114 0.000 2.046 28 Q HA 0.059 4.397 4.340 -0.003 0.000 0.200 28 Q C 1.970 177.818 176.000 -0.253 0.000 0.975 28 Q CA 0.930 56.635 55.803 -0.164 0.000 0.836 28 Q CB -0.019 28.612 28.738 -0.180 0.000 0.896 28 Q HN 0.302 nan 8.270 nan 0.000 0.428 29 M N -0.280 119.052 119.600 -0.446 0.000 2.200 29 M HA -0.043 4.435 4.480 -0.003 0.000 0.265 29 M C 2.062 178.202 176.300 -0.267 0.000 1.066 29 M CA 1.092 56.054 55.300 -0.563 0.000 1.127 29 M CB -0.484 31.372 32.600 -1.240 0.000 1.379 29 M HN 0.302 nan 8.290 nan 0.000 0.420 30 M N -0.063 119.405 119.600 -0.220 0.000 2.213 30 M HA -0.188 4.290 4.480 -0.003 0.000 0.263 30 M C 2.060 178.314 176.300 -0.077 0.000 1.062 30 M CA 1.511 56.707 55.300 -0.174 0.000 1.105 30 M CB -1.207 31.065 32.600 -0.547 0.000 1.385 30 M HN 0.264 nan 8.290 nan 0.000 0.417 31 K N 0.387 120.749 120.400 -0.063 0.000 2.044 31 K HA -0.093 4.226 4.320 -0.003 0.000 0.204 31 K C 2.149 178.723 176.600 -0.043 0.000 1.049 31 K CA 1.668 57.940 56.287 -0.025 0.000 0.945 31 K CB 0.048 32.538 32.500 -0.017 0.000 0.724 31 K HN 0.325 nan 8.250 nan 0.000 0.440 32 S N 0.411 116.063 115.700 -0.080 0.000 2.423 32 S HA -0.045 4.424 4.470 -0.003 0.000 0.231 32 S C 1.612 176.176 174.600 -0.059 0.000 1.014 32 S CA 0.484 58.638 58.200 -0.077 0.000 0.965 32 S CB -0.157 62.976 63.200 -0.111 0.000 0.785 32 S HN 0.223 nan 8.310 nan 0.000 0.495 33 R N 1.715 122.184 120.500 -0.051 0.000 2.320 33 R HA 0.257 4.595 4.340 -0.003 0.000 0.211 33 R C 0.010 176.296 176.300 -0.023 0.000 0.931 33 R CA 0.036 56.123 56.100 -0.020 0.000 1.071 33 R CB -1.128 29.198 30.300 0.043 0.000 1.025 33 R HN 0.498 nan 8.270 nan 0.000 0.495 34 N N 0.673 119.363 118.700 -0.018 0.000 2.776 34 N HA -0.168 4.570 4.740 -0.003 0.000 0.249 34 N C 0.212 175.722 175.510 0.000 0.000 1.111 34 N CA 0.531 53.579 53.050 -0.003 0.000 0.711 34 N CB -1.334 37.151 38.487 -0.004 0.000 1.065 34 N HN 0.283 nan 8.380 nan 0.000 0.556 35 L N -0.260 120.960 121.223 -0.006 0.000 2.628 35 L HA 0.106 4.444 4.340 -0.003 0.000 0.229 35 L C 1.587 178.494 176.870 0.062 0.000 1.137 35 L CA 1.028 55.862 54.840 -0.009 0.000 0.909 35 L CB 0.017 42.032 42.059 -0.074 0.000 1.137 35 L HN 0.224 nan 8.230 nan 0.000 0.470 36 T N -5.278 109.334 114.554 0.098 0.000 3.252 36 T HA 0.119 4.467 4.350 -0.003 0.000 0.286 36 T C 1.177 176.020 174.700 0.237 0.000 1.013 36 T CA -0.433 61.782 62.100 0.191 0.000 0.914 36 T CB 0.516 69.505 68.868 0.201 0.000 1.131 36 T HN 0.078 nan 8.240 nan 0.000 0.529 37 K N 1.411 121.908 120.400 0.163 0.000 1.980 37 K HA -0.050 4.268 4.320 -0.003 0.000 0.208 37 K C 1.021 177.761 176.600 0.234 0.000 1.043 37 K CA 1.682 58.065 56.287 0.160 0.000 0.938 37 K CB 0.030 32.577 32.500 0.079 0.000 0.724 37 K HN 0.121 nan 8.250 nan 0.000 0.438 38 D N 0.074 120.536 120.400 0.104 0.000 2.346 38 D HA 0.025 4.664 4.640 -0.003 0.000 0.206 38 D C -0.055 176.057 176.300 -0.313 0.000 1.001 38 D CA 0.440 54.428 54.000 -0.021 0.000 0.871 38 D CB 0.461 41.238 40.800 -0.037 0.000 0.943 38 D HN 0.293 nan 8.370 nan 0.000 0.518 39 R N -2.049 118.323 120.500 -0.214 0.000 2.774 39 R HA 0.356 4.695 4.340 -0.003 0.000 0.279 39 R C -1.570 174.775 176.300 0.076 0.000 1.022 39 R CA -0.730 55.147 56.100 -0.372 0.000 0.855 39 R CB 0.117 30.247 30.300 -0.284 0.000 1.279 39 R HN -0.195 nan 8.270 nan 0.000 0.485 40 c N 1.783 120.470 118.600 0.145 0.000 2.540 40 c HA 0.297 4.866 4.570 -0.003 0.000 0.377 40 c C 0.363 174.554 174.090 0.168 0.000 1.274 40 c CA -0.237 56.221 56.329 0.214 0.000 1.718 40 c CB -0.633 41.957 42.510 0.133 0.000 2.391 40 c HN 0.707 nan 8.230 nan 0.000 0.565 41 K N 5.116 125.637 120.400 0.202 0.000 2.436 41 K HA 0.046 4.365 4.320 -0.003 0.000 0.282 41 K C -1.447 175.280 176.600 0.213 0.000 1.044 41 K CA -0.686 55.684 56.287 0.139 0.000 1.028 41 K CB 0.738 33.276 32.500 0.062 0.000 0.919 41 K HN 0.362 nan 8.250 nan 0.000 0.474 42 P HA -0.129 nan 4.420 nan 0.000 0.216 42 P C -0.248 177.157 177.300 0.175 0.000 1.153 42 P CA 0.497 63.674 63.100 0.129 0.000 0.848 42 P CB 0.293 32.035 31.700 0.070 0.000 0.787 43 V N -1.256 118.733 119.914 0.124 0.000 2.932 43 V HA 0.653 4.771 4.120 -0.003 0.000 0.307 43 V C -1.836 174.256 176.094 -0.003 0.000 1.147 43 V CA -0.698 61.654 62.300 0.088 0.000 0.951 43 V CB 2.180 34.042 31.823 0.066 0.000 1.031 43 V HN -0.042 nan 8.190 nan 0.000 0.426 44 N N 2.160 120.803 118.700 -0.095 0.000 2.431 44 N HA 0.623 5.361 4.740 -0.003 0.000 0.275 44 N C -1.365 173.908 175.510 -0.395 0.000 1.091 44 N CA -0.261 52.630 53.050 -0.265 0.000 0.922 44 N CB 2.595 40.852 38.487 -0.383 0.000 1.666 44 N HN 0.645 nan 8.380 nan 0.000 0.484 45 T N 2.558 116.741 114.554 -0.618 0.000 2.823 45 T HA 0.514 4.862 4.350 -0.003 0.000 0.279 45 T C -0.906 173.325 174.700 -0.782 0.000 0.998 45 T CA -0.147 61.517 62.100 -0.727 0.000 0.994 45 T CB 0.207 68.329 68.868 -1.244 0.000 0.960 45 T HN 0.257 nan 8.240 nan 0.000 0.448 46 F N 1.534 121.308 119.950 -0.292 0.000 2.443 46 F HA 0.577 5.102 4.527 -0.003 0.000 0.335 46 F C 0.092 175.624 175.800 -0.446 0.000 1.104 46 F CA -0.993 56.841 58.000 -0.278 0.000 1.013 46 F CB 1.416 40.355 39.000 -0.102 0.000 1.136 46 F HN 0.164 nan 8.300 nan 0.000 0.470 47 V N 3.229 123.032 119.914 -0.185 0.000 2.398 47 V HA 0.239 4.358 4.120 -0.003 0.000 0.286 47 V C -0.289 175.673 176.094 -0.219 0.000 1.026 47 V CA -0.841 61.343 62.300 -0.192 0.000 0.868 47 V CB 1.053 32.895 31.823 0.031 0.000 0.982 47 V HN 0.637 nan 8.190 nan 0.000 0.443 48 H N 4.056 123.176 119.070 0.082 0.000 2.483 48 H HA 0.528 5.082 4.556 -0.003 0.000 0.224 48 H C -0.236 175.121 175.328 0.049 0.000 1.690 48 H CA -0.245 55.834 56.048 0.052 0.000 1.217 48 H CB 0.292 30.057 29.762 0.005 0.000 1.619 48 H HN 0.627 nan 8.280 nan 0.000 0.528 49 E N 0.601 120.879 120.200 0.130 0.000 2.433 49 E HA 0.211 4.560 4.350 -0.003 0.000 0.273 49 E C -0.066 176.592 176.600 0.097 0.000 0.950 49 E CA -0.799 55.662 56.400 0.103 0.000 0.796 49 E CB 1.918 31.671 29.700 0.088 0.000 1.330 49 E HN 0.356 nan 8.360 nan 0.000 0.455 50 S N 0.190 115.937 115.700 0.080 0.000 2.573 50 S HA -0.007 4.461 4.470 -0.003 0.000 0.277 50 S C 1.243 175.893 174.600 0.082 0.000 1.346 50 S CA -0.474 57.770 58.200 0.073 0.000 1.034 50 S CB 0.528 63.762 63.200 0.057 0.000 0.879 50 S HN 0.550 nan 8.310 nan 0.000 0.528 51 L N 2.741 124.014 121.223 0.083 0.000 2.042 51 L HA -0.032 4.306 4.340 -0.003 0.000 0.210 51 L C 2.608 179.517 176.870 0.065 0.000 1.076 51 L CA 2.490 57.385 54.840 0.091 0.000 0.749 51 L CB -1.600 40.509 42.059 0.083 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.895 121.955 122.820 0.049 0.000 1.908 52 A HA -0.242 4.077 4.320 -0.003 0.000 0.218 52 A C 2.018 179.622 177.584 0.033 0.000 1.181 52 A CA 1.977 54.035 52.037 0.034 0.000 0.627 52 A CB -0.882 18.137 19.000 0.031 0.000 0.818 52 A HN 0.537 nan 8.150 nan 0.000 0.445 53 D N -0.489 119.938 120.400 0.045 0.000 2.144 53 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 53 D C 2.038 178.364 176.300 0.044 0.000 0.984 53 D CA 1.353 55.381 54.000 0.046 0.000 0.834 53 D CB -0.299 40.534 40.800 0.055 0.000 0.955 53 D HN 0.229 nan 8.370 nan 0.000 0.465 54 V N 0.680 120.630 119.914 0.061 0.000 2.379 54 V HA -0.203 3.916 4.120 -0.003 0.000 0.245 54 V C 2.407 178.493 176.094 -0.013 0.000 1.044 54 V CA 1.358 63.697 62.300 0.066 0.000 1.036 54 V CB -0.472 31.449 31.823 0.163 0.000 0.664 54 V HN 0.175 nan 8.190 nan 0.000 0.453 55 Q N 0.090 119.877 119.800 -0.022 0.000 2.135 55 Q HA -0.193 4.146 4.340 -0.003 0.000 0.204 55 Q C 2.351 178.296 176.000 -0.091 0.000 0.981 55 Q CA 1.740 57.492 55.803 -0.084 0.000 0.856 55 Q CB -0.433 28.276 28.738 -0.048 0.000 0.902 55 Q HN 0.671 nan 8.270 nan 0.000 0.425 56 A N 0.330 123.125 122.820 -0.043 0.000 2.070 56 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 56 A C 2.214 179.762 177.584 -0.060 0.000 1.159 56 A CA 0.980 52.998 52.037 -0.033 0.000 0.656 56 A CB -0.448 18.558 19.000 0.010 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -0.960 118.905 119.914 -0.080 0.000 2.594 57 V HA -0.302 3.816 4.120 -0.003 0.000 0.253 57 V C 2.318 178.299 176.094 -0.188 0.000 1.069 57 V CA 1.788 64.027 62.300 -0.102 0.000 1.082 57 V CB -1.176 30.600 31.823 -0.079 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.717 119.135 118.600 -0.303 0.000 2.449 58 c HA -0.040 4.528 4.570 -0.003 0.000 0.283 58 c C 2.664 176.374 174.090 -0.634 0.000 1.453 58 c CA 1.120 57.068 56.329 -0.634 0.000 1.779 58 c CB -1.505 40.687 42.510 -0.529 0.000 1.779 58 c HN 0.741 nan 8.230 nan 0.000 0.546 59 S N -1.319 114.220 115.700 -0.269 0.000 2.554 59 S HA 0.169 4.638 4.470 -0.003 0.000 0.226 59 S C 0.562 175.169 174.600 0.012 0.000 0.980 59 S CA -0.285 57.848 58.200 -0.112 0.000 0.939 59 S CB 0.023 63.205 63.200 -0.030 0.000 0.832 59 S HN 0.713 nan 8.310 nan 0.000 0.486 60 Q N 1.329 121.112 119.800 -0.028 0.000 2.963 60 Q HA 0.365 4.703 4.340 -0.003 0.000 0.196 60 Q C -0.330 175.612 176.000 -0.097 0.000 1.137 60 Q CA -0.735 54.996 55.803 -0.119 0.000 0.567 60 Q CB 0.221 28.716 28.738 -0.405 0.000 4.889 60 Q HN 0.259 nan 8.270 nan 0.000 0.337 61 K N 2.274 122.392 120.400 -0.470 0.000 2.338 61 K HA 0.032 4.350 4.320 -0.003 0.000 0.290 61 K C -0.535 176.030 176.600 -0.058 0.000 1.069 61 K CA 0.088 56.269 56.287 -0.178 0.000 0.941 61 K CB 0.025 32.375 32.500 -0.251 0.000 1.023 61 K HN 0.390 nan 8.250 nan 0.000 0.477 62 N N 3.840 122.536 118.700 -0.006 0.000 2.452 62 N HA 0.060 4.798 4.740 -0.003 0.000 0.266 62 N C -0.695 174.680 175.510 -0.226 0.000 1.209 62 N CA -0.400 52.498 53.050 -0.254 0.000 0.929 62 N CB 0.647 39.064 38.487 -0.117 0.000 1.063 62 N HN 0.342 nan 8.380 nan 0.000 0.472 63 V N 0.671 120.399 119.914 -0.310 0.000 3.040 63 V HA 0.775 4.893 4.120 -0.003 0.000 0.312 63 V C -0.043 175.931 176.094 -0.201 0.000 1.115 63 V CA -1.236 60.944 62.300 -0.200 0.000 0.998 63 V CB 1.088 32.812 31.823 -0.164 0.000 1.042 63 V HN 0.682 nan 8.190 nan 0.000 0.433 64 A N 1.506 124.247 122.820 -0.131 0.000 2.477 64 A HA 0.475 4.793 4.320 -0.003 0.000 0.246 64 A C 0.519 178.045 177.584 -0.096 0.000 1.078 64 A CA 0.010 51.984 52.037 -0.104 0.000 0.770 64 A CB -0.436 18.523 19.000 -0.069 0.000 1.011 64 A HN 1.209 nan 8.150 nan 0.000 0.494 65 c N 2.174 120.726 118.600 -0.081 0.000 2.657 65 c HA 0.172 4.740 4.570 -0.003 0.000 0.404 65 c C 2.041 176.117 174.090 -0.023 0.000 1.291 65 c CA -0.468 55.835 56.329 -0.044 0.000 2.218 65 c CB 0.243 42.739 42.510 -0.023 0.000 2.687 65 c HN 1.054 nan 8.230 nan 0.000 0.634 66 K N 1.699 122.102 120.400 0.004 0.000 2.160 66 K HA -0.185 4.133 4.320 -0.003 0.000 0.206 66 K C 1.518 178.118 176.600 -0.000 0.000 1.047 66 K CA 2.013 58.305 56.287 0.009 0.000 0.930 66 K CB -0.161 32.361 32.500 0.036 0.000 0.720 66 K HN 0.788 nan 8.250 nan 0.000 0.450 67 N N -0.472 118.224 118.700 -0.007 0.000 2.461 67 N HA -0.016 4.723 4.740 -0.003 0.000 0.188 67 N C 0.970 176.467 175.510 -0.023 0.000 1.134 67 N CA 1.049 54.087 53.050 -0.021 0.000 0.878 67 N CB 0.473 38.934 38.487 -0.043 0.000 0.972 67 N HN 0.255 nan 8.380 nan 0.000 0.456 68 G N -1.143 107.643 108.800 -0.023 0.000 2.195 68 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.246 68 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.246 68 G C -0.081 174.801 174.900 -0.029 0.000 0.984 68 G CA 0.081 45.166 45.100 -0.025 0.000 0.633 68 G HN 0.399 nan 8.290 nan 0.000 0.525 69 Q N 0.295 120.077 119.800 -0.030 0.000 2.492 69 Q HA 0.411 4.750 4.340 -0.003 0.000 0.238 69 Q C 1.684 177.657 176.000 -0.044 0.000 1.045 69 Q CA 1.060 56.846 55.803 -0.028 0.000 0.934 69 Q CB 0.689 29.414 28.738 -0.023 0.000 1.276 69 Q HN 0.641 nan 8.270 nan 0.000 0.521 70 T N -2.689 111.842 114.554 -0.040 0.000 3.069 70 T HA 0.027 4.375 4.350 -0.003 0.000 0.252 70 T C 0.541 175.173 174.700 -0.112 0.000 1.053 70 T CA -0.190 61.867 62.100 -0.071 0.000 0.964 70 T CB -0.042 68.800 68.868 -0.044 0.000 1.005 70 T HN 0.538 nan 8.240 nan 0.000 0.532 71 N N 0.876 119.538 118.700 -0.064 0.000 2.455 71 N HA 0.169 4.908 4.740 -0.003 0.000 0.258 71 N C -0.549 174.879 175.510 -0.136 0.000 1.158 71 N CA -0.448 52.600 53.050 -0.003 0.000 0.893 71 N CB -0.759 37.835 38.487 0.178 0.000 1.173 71 N HN 0.283 nan 8.380 nan 0.000 0.503 72 c N 0.452 118.810 118.600 -0.403 0.000 2.397 72 c HA 0.617 5.185 4.570 -0.003 0.000 0.343 72 c C -0.760 172.854 174.090 -0.794 0.000 1.188 72 c CA -0.462 55.640 56.329 -0.378 0.000 1.992 72 c CB -0.015 42.373 42.510 -0.202 0.000 2.358 72 c HN 0.441 nan 8.230 nan 0.000 0.518 73 Y N 0.631 120.850 120.300 -0.136 0.000 2.433 73 Y HA 0.479 5.027 4.550 -0.003 0.000 0.337 73 Y C -0.103 175.678 175.900 -0.199 0.000 1.026 73 Y CA -0.455 57.552 58.100 -0.155 0.000 1.037 73 Y CB 1.176 39.549 38.460 -0.145 0.000 1.245 73 Y HN 0.621 nan 8.280 nan 0.000 0.443 74 Q N 2.170 121.903 119.800 -0.112 0.000 2.293 74 Q HA 0.513 4.851 4.340 -0.003 0.000 0.261 74 Q C -0.527 175.350 176.000 -0.205 0.000 0.960 74 Q CA -0.859 54.853 55.803 -0.151 0.000 0.882 74 Q CB 1.290 29.930 28.738 -0.164 0.000 1.275 74 Q HN 0.798 nan 8.270 nan 0.000 0.445 75 S N 3.100 118.745 115.700 -0.091 0.000 2.549 75 S HA 0.047 4.516 4.470 -0.003 0.000 0.283 75 S C 0.344 174.968 174.600 0.039 0.000 1.320 75 S CA -0.294 57.877 58.200 -0.048 0.000 1.058 75 S CB 0.354 63.583 63.200 0.049 0.000 0.882 75 S HN 0.671 nan 8.310 nan 0.000 0.498 76 Y N 2.456 122.836 120.300 0.134 0.000 2.200 76 Y HA 0.038 4.588 4.550 0.000 0.000 0.290 76 Y C 1.744 177.794 175.900 0.251 0.000 1.137 76 Y CA 0.698 58.877 58.100 0.131 0.000 1.163 76 Y CB -0.618 37.887 38.460 0.075 0.000 0.988 76 Y HN 0.583 nan 8.280 nan 0.000 0.518 77 S N -0.106 115.793 115.700 0.332 0.000 2.616 77 S HA 0.288 4.756 4.470 -0.003 0.000 0.277 77 S C 0.317 174.912 174.600 -0.009 0.000 1.234 77 S CA -0.646 57.664 58.200 0.185 0.000 1.028 77 S CB 0.988 64.255 63.200 0.111 0.000 0.988 77 S HN 0.339 nan 8.310 nan 0.000 0.522 78 T N 0.395 114.789 114.554 -0.266 0.000 2.898 78 T HA 0.510 4.858 4.350 -0.003 0.000 0.301 78 T C -0.172 174.451 174.700 -0.129 0.000 1.049 78 T CA -0.394 61.462 62.100 -0.406 0.000 1.095 78 T CB -0.025 68.633 68.868 -0.350 0.000 0.976 78 T HN 0.486 nan 8.240 nan 0.000 0.539 79 M N 1.766 121.316 119.600 -0.083 0.000 2.530 79 M HA 0.366 4.845 4.480 -0.003 0.000 0.307 79 M C 0.187 176.498 176.300 0.019 0.000 1.161 79 M CA -0.896 54.404 55.300 -0.001 0.000 0.903 79 M CB 2.559 35.181 32.600 0.037 0.000 1.711 79 M HN 0.763 nan 8.290 nan 0.000 0.451 80 S N 3.410 119.143 115.700 0.055 0.000 2.488 80 S HA 0.540 5.008 4.470 -0.003 0.000 0.278 80 S C -0.610 174.062 174.600 0.119 0.000 1.259 80 S CA -0.531 57.729 58.200 0.101 0.000 1.061 80 S CB -0.344 62.938 63.200 0.135 0.000 0.910 80 S HN 0.551 nan 8.310 nan 0.000 0.491 81 I N 1.766 122.397 120.570 0.101 0.000 3.074 81 I HA 0.721 4.890 4.170 -0.003 0.000 0.310 81 I C -0.923 175.230 176.117 0.061 0.000 1.153 81 I CA -0.813 60.485 61.300 -0.004 0.000 0.993 81 I CB 2.476 40.471 38.000 -0.008 0.000 1.237 81 I HN 0.331 nan 8.210 nan 0.000 0.443 82 T N 1.724 116.286 114.554 0.013 0.000 2.840 82 T HA 0.269 4.618 4.350 -0.003 0.000 0.287 82 T C -1.124 173.628 174.700 0.087 0.000 0.991 82 T CA -0.325 61.838 62.100 0.106 0.000 0.964 82 T CB 1.152 70.127 68.868 0.177 0.000 0.954 82 T HN 0.676 nan 8.240 nan 0.000 0.438 83 D N 2.124 122.561 120.400 0.062 0.000 2.225 83 D HA 0.284 4.923 4.640 -0.003 0.000 0.248 83 D C -0.705 175.656 176.300 0.101 0.000 1.096 83 D CA -0.330 53.691 54.000 0.036 0.000 0.863 83 D CB 0.919 41.739 40.800 0.033 0.000 1.156 83 D HN 0.485 nan 8.370 nan 0.000 0.450 84 c N 4.272 122.922 118.600 0.084 0.000 2.301 84 c HA 0.527 5.095 4.570 -0.003 0.000 0.323 84 c C 0.038 174.247 174.090 0.199 0.000 1.265 84 c CA -0.837 55.574 56.329 0.136 0.000 1.503 84 c CB 0.419 42.938 42.510 0.016 0.000 2.195 84 c HN 0.540 nan 8.230 nan 0.000 0.477 85 R N 2.217 122.888 120.500 0.285 0.000 2.480 85 R HA 0.342 4.680 4.340 -0.003 0.000 0.306 85 R C -0.314 176.121 176.300 0.225 0.000 0.958 85 R CA -0.315 55.929 56.100 0.239 0.000 0.861 85 R CB 0.612 30.986 30.300 0.123 0.000 1.171 85 R HN 0.835 nan 8.270 nan 0.000 0.445 86 E N 2.479 122.738 120.200 0.099 0.000 2.415 86 E HA 0.011 4.359 4.350 -0.003 0.000 0.263 86 E C -0.430 176.085 176.600 -0.142 0.000 0.995 86 E CA 0.156 56.392 56.400 -0.272 0.000 0.915 86 E CB 0.582 30.134 29.700 -0.247 0.000 0.951 86 E HN 0.737 nan 8.360 nan 0.000 0.449 87 T N 1.354 115.801 114.554 -0.178 0.000 2.900 87 T HA 0.150 4.498 4.350 -0.003 0.000 0.307 87 T C 1.347 176.003 174.700 -0.073 0.000 1.065 87 T CA -0.338 61.711 62.100 -0.085 0.000 1.105 87 T CB 1.452 70.277 68.868 -0.071 0.000 0.979 87 T HN 0.534 nan 8.240 nan 0.000 0.544 88 G N 0.663 109.440 108.800 -0.039 0.000 2.450 88 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.220 88 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.220 88 G C 1.527 176.408 174.900 -0.031 0.000 1.130 88 G CA 0.785 45.868 45.100 -0.028 0.000 0.760 88 G HN 1.046 nan 8.290 nan 0.000 0.557 89 S N -0.746 114.932 115.700 -0.036 0.000 2.577 89 S HA 0.331 4.799 4.470 -0.003 0.000 0.219 89 S C 0.925 175.499 174.600 -0.043 0.000 0.962 89 S CA 0.391 58.572 58.200 -0.031 0.000 0.921 89 S CB 0.124 63.311 63.200 -0.023 0.000 0.789 89 S HN 0.188 nan 8.310 nan 0.000 0.497 90 S N 2.351 118.009 115.700 -0.070 0.000 2.533 90 S HA 0.337 4.806 4.470 -0.003 0.000 0.282 90 S C -0.671 173.901 174.600 -0.047 0.000 1.304 90 S CA -0.222 57.923 58.200 -0.091 0.000 1.063 90 S CB -0.023 63.063 63.200 -0.190 0.000 0.881 90 S HN 0.339 nan 8.310 nan 0.000 0.493 91 K N 4.534 124.920 120.400 -0.023 0.000 2.545 91 K HA 0.122 4.440 4.320 -0.003 0.000 0.252 91 K C -0.936 175.694 176.600 0.050 0.000 0.948 91 K CA -0.541 55.759 56.287 0.021 0.000 0.827 91 K CB 1.218 33.725 32.500 0.012 0.000 1.128 91 K HN 0.800 nan 8.250 nan 0.000 0.429 92 Y N 5.181 125.465 120.300 -0.026 0.000 2.811 92 Y HA -0.059 4.490 4.550 -0.003 0.000 0.334 92 Y C -0.947 174.949 175.900 -0.007 0.000 1.247 92 Y CA -0.245 57.849 58.100 -0.011 0.000 1.526 92 Y CB 0.663 39.121 38.460 -0.003 0.000 1.284 92 Y HN 0.475 nan 8.280 nan 0.000 0.586 93 P HA 0.013 nan 4.420 nan 0.000 0.249 93 P C -0.692 176.413 177.300 -0.324 0.000 1.229 93 P CA 0.560 63.097 63.100 -0.938 0.000 0.788 93 P CB 0.290 31.464 31.700 -0.877 0.000 1.072 94 N N 0.700 119.299 118.700 -0.169 0.000 3.303 94 N HA 0.066 4.804 4.740 -0.003 0.000 0.304 94 N C -0.295 175.188 175.510 -0.045 0.000 1.302 94 N CA -0.025 52.974 53.050 -0.083 0.000 1.213 94 N CB -0.374 38.075 38.487 -0.065 0.000 1.481 94 N HN 0.134 nan 8.380 nan 0.000 0.546 95 c N 1.235 119.830 118.600 -0.009 0.000 2.632 95 c HA 0.504 5.073 4.570 -0.003 0.000 0.415 95 c C 1.126 175.184 174.090 -0.053 0.000 1.332 95 c CA -0.777 55.542 56.329 -0.017 0.000 1.874 95 c CB -0.848 41.751 42.510 0.147 0.000 2.596 95 c HN 0.530 nan 8.230 nan 0.000 0.590 96 A N 3.400 126.057 122.820 -0.272 0.000 2.386 96 A HA 0.857 5.175 4.320 -0.003 0.000 0.311 96 A C -1.399 175.911 177.584 -0.457 0.000 1.068 96 A CA -0.375 51.548 52.037 -0.189 0.000 0.743 96 A CB 0.796 19.735 19.000 -0.102 0.000 1.258 96 A HN 0.810 nan 8.150 nan 0.000 0.429 97 Y N 0.393 120.712 120.300 0.032 0.000 2.492 97 Y HA 0.486 5.034 4.550 -0.002 0.000 0.346 97 Y C 0.165 176.094 175.900 0.048 0.000 0.997 97 Y CA -0.628 57.498 58.100 0.044 0.000 1.025 97 Y CB 2.324 40.819 38.460 0.058 0.000 1.263 97 Y HN 0.720 nan 8.280 nan 0.000 0.454 98 K N 1.425 121.943 120.400 0.196 0.000 2.234 98 K HA 0.399 4.717 4.320 -0.003 0.000 0.282 98 K C -0.878 175.824 176.600 0.171 0.000 1.039 98 K CA -0.198 56.176 56.287 0.144 0.000 0.928 98 K CB 0.658 33.216 32.500 0.095 0.000 1.039 98 K HN 0.682 nan 8.250 nan 0.000 0.470 99 T N 3.438 118.079 114.554 0.145 0.000 2.733 99 T HA 0.238 4.587 4.350 -0.003 0.000 0.294 99 T C -0.924 173.831 174.700 0.092 0.000 0.956 99 T CA -0.391 61.798 62.100 0.149 0.000 0.987 99 T CB 1.156 70.123 68.868 0.164 0.000 0.920 99 T HN 0.544 nan 8.240 nan 0.000 0.470 100 T N 4.490 119.094 114.554 0.084 0.000 2.881 100 T HA 0.336 4.685 4.350 -0.003 0.000 0.291 100 T C -0.406 174.316 174.700 0.036 0.000 0.990 100 T CA -0.861 61.270 62.100 0.050 0.000 0.976 100 T CB 1.654 70.552 68.868 0.050 0.000 0.970 100 T HN 0.307 nan 8.240 nan 0.000 0.438 101 Q N 1.639 121.446 119.800 0.010 0.000 2.293 101 Q HA 0.743 5.082 4.340 -0.003 0.000 0.251 101 Q C -0.478 175.533 176.000 0.017 0.000 0.930 101 Q CA -0.203 55.602 55.803 0.004 0.000 0.893 101 Q CB 1.751 30.468 28.738 -0.034 0.000 1.215 101 Q HN 0.935 nan 8.270 nan 0.000 0.425 102 A N 3.463 126.300 122.820 0.029 0.000 2.602 102 A HA 0.610 4.928 4.320 -0.003 0.000 0.290 102 A C -1.184 176.415 177.584 0.025 0.000 1.114 102 A CA -0.793 51.259 52.037 0.025 0.000 0.683 102 A CB 1.426 20.444 19.000 0.031 0.000 1.281 102 A HN 0.755 nan 8.150 nan 0.000 0.416 103 N N 1.210 119.915 118.700 0.008 0.000 2.483 103 N HA 0.464 5.202 4.740 -0.003 0.000 0.267 103 N C -1.314 174.171 175.510 -0.041 0.000 0.998 103 N CA -0.248 52.794 53.050 -0.013 0.000 0.918 103 N CB 1.716 40.190 38.487 -0.021 0.000 1.215 103 N HN 0.550 nan 8.380 nan 0.000 0.500 104 K N 0.539 120.906 120.400 -0.055 0.000 2.533 104 K HA 0.360 4.678 4.320 -0.003 0.000 0.272 104 K C -0.963 175.559 176.600 -0.130 0.000 0.985 104 K CA -0.772 55.479 56.287 -0.061 0.000 0.876 104 K CB 2.139 34.665 32.500 0.043 0.000 1.452 104 K HN 0.406 nan 8.250 nan 0.000 0.439 105 H N 1.886 120.974 119.070 0.031 0.000 2.722 105 H HA 0.184 4.738 4.556 -0.003 0.000 0.328 105 H C 0.126 175.446 175.328 -0.014 0.000 1.067 105 H CA -0.046 56.007 56.048 0.008 0.000 1.447 105 H CB 0.489 30.246 29.762 -0.008 0.000 1.469 105 H HN 0.475 nan 8.280 nan 0.000 0.544 106 I N 0.654 121.260 120.570 0.059 0.000 2.577 106 I HA 0.451 4.620 4.170 -0.003 0.000 0.300 106 I C -0.347 175.647 176.117 -0.206 0.000 0.990 106 I CA -0.722 60.529 61.300 -0.082 0.000 1.283 106 I CB 1.132 39.121 38.000 -0.018 0.000 1.411 106 I HN 0.334 nan 8.210 nan 0.000 0.515 107 I N 6.291 126.603 120.570 -0.430 0.000 2.389 107 I HA 0.452 4.620 4.170 -0.003 0.000 0.288 107 I C -0.324 175.464 176.117 -0.548 0.000 0.999 107 I CA -0.904 60.172 61.300 -0.374 0.000 1.129 107 I CB 1.811 39.646 38.000 -0.275 0.000 1.288 107 I HN 0.564 nan 8.210 nan 0.000 0.444 108 V N 2.738 122.452 119.914 -0.333 0.000 2.864 108 V HA 0.926 5.044 4.120 -0.003 0.000 0.314 108 V C -0.034 175.990 176.094 -0.116 0.000 1.073 108 V CA -0.742 61.383 62.300 -0.291 0.000 0.956 108 V CB 1.733 33.408 31.823 -0.247 0.000 1.023 108 V HN 0.739 nan 8.190 nan 0.000 0.435 109 A N 1.749 124.547 122.820 -0.038 0.000 2.309 109 A HA 0.760 5.079 4.320 -0.003 0.000 0.298 109 A C -0.105 177.429 177.584 -0.084 0.000 1.165 109 A CA -0.331 51.729 52.037 0.038 0.000 0.821 109 A CB 0.475 19.574 19.000 0.165 0.000 1.102 109 A HN 1.165 nan 8.150 nan 0.000 0.500 110 c N 1.385 119.904 118.600 -0.134 0.000 2.456 110 c HA 0.828 5.396 4.570 -0.003 0.000 0.325 110 c C 0.084 173.863 174.090 -0.518 0.000 1.217 110 c CA -0.502 55.499 56.329 -0.547 0.000 1.687 110 c CB 0.786 42.630 42.510 -1.109 0.000 2.270 110 c HN 0.953 nan 8.230 nan 0.000 0.499 111 E N 0.230 120.181 120.200 -0.416 0.000 2.413 111 E HA 0.635 4.983 4.350 -0.003 0.000 0.277 111 E C -0.252 176.382 176.600 0.057 0.000 0.958 111 E CA -0.341 56.043 56.400 -0.028 0.000 0.779 111 E CB 2.380 32.092 29.700 0.020 0.000 1.278 111 E HN 1.259 nan 8.360 nan 0.000 0.456 112 G N 1.538 110.464 108.800 0.209 0.000 2.655 112 G HA2 -0.145 3.814 3.960 -0.003 0.000 0.680 112 G HA3 -0.145 3.814 3.960 -0.003 0.000 0.680 112 G C -1.178 173.819 174.900 0.161 0.000 1.302 112 G CA -0.515 44.666 45.100 0.135 0.000 0.872 112 G HN 0.530 nan 8.290 nan 0.000 0.540 113 N N 1.191 119.942 118.700 0.085 0.000 2.540 113 N HA 0.647 5.385 4.740 -0.003 0.000 0.275 113 N C -1.391 174.145 175.510 0.042 0.000 1.053 113 N CA -0.980 52.107 53.050 0.062 0.000 0.876 113 N CB 1.229 39.736 38.487 0.033 0.000 1.284 113 N HN 0.718 nan 8.380 nan 0.000 0.518 114 P HA 0.141 nan 4.420 nan 0.000 0.274 114 P C -1.124 176.234 177.300 0.097 0.000 1.237 114 P CA -0.195 62.938 63.100 0.055 0.000 0.793 114 P CB 0.524 32.241 31.700 0.029 0.000 0.977 115 Y N 1.925 122.187 120.300 -0.063 0.000 2.452 115 Y HA 0.366 4.915 4.550 -0.003 0.000 0.348 115 Y C 0.109 175.936 175.900 -0.122 0.000 0.985 115 Y CA -0.374 57.673 58.100 -0.088 0.000 1.214 115 Y CB -0.063 38.332 38.460 -0.108 0.000 1.136 115 Y HN 0.245 nan 8.280 nan 0.000 0.523 116 V N 4.085 123.829 119.914 -0.284 0.000 3.159 116 V HA 0.718 4.836 4.120 -0.003 0.000 0.308 116 V C -2.999 172.834 176.094 -0.435 0.000 1.190 116 V CA -3.276 58.844 62.300 -0.300 0.000 1.037 116 V CB 2.020 33.746 31.823 -0.162 0.000 1.060 116 V HN 0.478 nan 8.190 nan 0.000 0.437 117 P HA 0.302 nan 4.420 nan 0.000 0.267 117 P C 0.427 177.331 177.300 -0.659 0.000 1.205 117 P CA 0.277 62.884 63.100 -0.821 0.000 0.765 117 P CB 1.009 31.789 31.700 -1.534 0.000 0.828 118 V N -0.271 119.460 119.914 -0.305 0.000 3.398 118 V HA 0.401 4.520 4.120 -0.003 0.000 0.298 118 V C -0.111 176.187 176.094 0.340 0.000 1.496 118 V CA 0.135 62.468 62.300 0.055 0.000 1.044 118 V CB -0.849 30.990 31.823 0.027 0.000 0.880 118 V HN 0.637 nan 8.190 nan 0.000 0.443 119 H N -0.405 118.807 119.070 0.236 0.000 3.112 119 H HA 0.572 5.126 4.556 -0.003 0.000 0.347 119 H C -2.180 173.317 175.328 0.281 0.000 1.188 119 H CA -0.801 55.431 56.048 0.306 0.000 1.240 119 H CB 1.739 31.583 29.762 0.137 0.000 1.920 119 H HN 0.104 nan 8.280 nan 0.000 0.535 120 F N 4.355 123.993 119.950 -0.519 0.000 2.391 120 F HA 0.254 4.780 4.527 -0.002 0.000 0.359 120 F C 0.415 175.656 175.800 -0.931 0.000 1.122 120 F CA -0.223 57.384 58.000 -0.655 0.000 1.120 120 F CB 1.107 39.518 39.000 -0.982 0.000 1.142 120 F HN 0.804 nan 8.300 nan 0.000 0.483 121 D N 3.512 123.362 120.400 -0.916 0.000 2.259 121 D HA 0.376 5.014 4.640 -0.003 0.000 0.216 121 D C -0.344 175.833 176.300 -0.205 0.000 0.961 121 D CA 1.076 54.809 54.000 -0.444 0.000 0.878 121 D CB 0.499 41.178 40.800 -0.202 0.000 1.009 121 D HN 0.579 nan 8.370 nan 0.000 0.490 122 A N -1.037 121.547 122.820 -0.393 0.000 2.586 122 A HA 0.582 4.900 4.320 -0.003 0.000 0.291 122 A C -1.389 176.118 177.584 -0.128 0.000 1.062 122 A CA -0.387 51.583 52.037 -0.112 0.000 0.666 122 A CB 0.947 19.900 19.000 -0.079 0.000 1.281 122 A HN 0.123 nan 8.150 nan 0.000 0.421 123 S N -0.237 115.517 115.700 0.090 0.000 2.521 123 S HA 0.875 5.343 4.470 -0.003 0.000 0.295 123 S C -0.181 174.466 174.600 0.078 0.000 1.098 123 S CA -0.007 58.260 58.200 0.110 0.000 0.999 123 S CB 1.055 64.385 63.200 0.217 0.000 1.034 123 S HN 2.271 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.353 62.300 0.088 0.000 1.235 124 V CB 0.000 31.847 31.823 0.041 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556