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 2g8r_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 3.038 123.251 120.200 0.022 0.000 2.328 2 E HA 0.083 4.432 4.350 -0.002 0.000 0.265 2 E C -0.294 176.326 176.600 0.034 0.000 1.057 2 E CA 0.013 56.429 56.400 0.027 0.000 0.916 2 E CB 0.481 30.197 29.700 0.026 0.000 0.993 2 E HN 0.632 nan 8.360 nan 0.000 0.446 3 T N 1.455 116.032 114.554 0.038 0.000 2.813 3 T HA 0.266 4.615 4.350 -0.002 0.000 0.297 3 T C 1.256 175.991 174.700 0.058 0.000 1.036 3 T CA -0.187 61.939 62.100 0.042 0.000 1.044 3 T CB 1.582 70.474 68.868 0.040 0.000 0.993 3 T HN 0.481 nan 8.240 nan 0.000 0.535 4 A N 1.644 124.500 122.820 0.060 0.000 1.902 4 A HA 0.163 4.481 4.320 -0.002 0.000 0.217 4 A C 2.676 180.331 177.584 0.119 0.000 1.181 4 A CA 1.837 53.924 52.037 0.084 0.000 0.623 4 A CB -1.554 17.485 19.000 0.065 0.000 0.818 4 A HN 1.265 nan 8.150 nan 0.000 0.443 5 A N -0.053 122.817 122.820 0.084 0.000 1.883 5 A HA 0.115 4.434 4.320 -0.002 0.000 0.217 5 A C 2.534 180.213 177.584 0.157 0.000 1.186 5 A CA 2.283 54.380 52.037 0.099 0.000 0.624 5 A CB -1.114 17.912 19.000 0.042 0.000 0.822 5 A HN 1.111 nan 8.150 nan 0.000 0.444 6 A N -0.341 122.544 122.820 0.107 0.000 1.902 6 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 6 A C 2.147 179.790 177.584 0.098 0.000 1.181 6 A CA 2.093 54.187 52.037 0.094 0.000 0.623 6 A CB -0.483 18.553 19.000 0.060 0.000 0.818 6 A HN 0.578 nan 8.150 nan 0.000 0.443 7 K N -1.475 118.986 120.400 0.102 0.000 2.026 7 K HA -0.179 4.139 4.320 -0.002 0.000 0.208 7 K C 1.828 178.485 176.600 0.095 0.000 1.048 7 K CA 1.693 58.028 56.287 0.078 0.000 0.929 7 K CB -0.363 32.187 32.500 0.083 0.000 0.713 7 K HN 0.403 nan 8.250 nan 0.000 0.439 8 F N 2.325 122.315 119.950 0.066 0.000 2.091 8 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 8 F C 1.902 177.763 175.800 0.102 0.000 1.103 8 F CA 1.954 60.033 58.000 0.131 0.000 1.228 8 F CB -0.092 38.985 39.000 0.130 0.000 0.984 8 F HN 0.161 nan 8.300 nan 0.000 0.477 9 E N -0.139 120.185 120.200 0.207 0.000 2.058 9 E HA -0.296 4.053 4.350 -0.002 0.000 0.194 9 E C 2.349 178.938 176.600 -0.018 0.000 0.997 9 E CA 1.433 57.893 56.400 0.100 0.000 0.801 9 E CB -0.358 29.428 29.700 0.143 0.000 0.746 9 E HN 0.427 nan 8.360 nan 0.000 0.450 10 R N 0.974 121.460 120.500 -0.023 0.000 2.081 10 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 10 R C 2.183 178.415 176.300 -0.113 0.000 1.131 10 R CA 1.546 57.621 56.100 -0.042 0.000 0.960 10 R CB 0.053 30.335 30.300 -0.031 0.000 0.856 10 R HN 0.193 nan 8.270 nan 0.000 0.436 11 Q N -1.516 118.105 119.800 -0.300 0.000 2.245 11 Q HA -0.085 4.254 4.340 -0.002 0.000 0.201 11 Q C 0.890 176.289 176.000 -1.002 0.000 0.955 11 Q CA 0.862 56.272 55.803 -0.655 0.000 0.870 11 Q CB 0.423 28.636 28.738 -0.875 0.000 0.945 11 Q HN 0.566 nan 8.270 nan 0.000 0.461 12 H N -2.307 116.451 119.070 -0.520 0.000 3.622 12 H HA 0.250 4.805 4.556 -0.002 0.000 0.259 12 H C -0.036 175.085 175.328 -0.344 0.000 1.145 12 H CA 0.008 55.632 56.048 -0.706 0.000 1.178 12 H CB 0.965 30.011 29.762 -1.193 0.000 1.542 12 H HN 0.073 nan 8.280 nan 0.000 0.586 13 M N 1.311 120.882 119.600 -0.048 0.000 2.180 13 M HA 0.228 4.706 4.480 -0.002 0.000 0.350 13 M C -0.573 175.797 176.300 0.117 0.000 1.125 13 M CA -0.258 55.075 55.300 0.054 0.000 1.031 13 M CB 1.644 34.290 32.600 0.077 0.000 1.623 13 M HN -0.029 nan 8.290 nan 0.000 0.451 14 D N 1.119 121.578 120.400 0.098 0.000 2.517 14 D HA 0.296 4.935 4.640 -0.002 0.000 0.263 14 D C 0.046 176.453 176.300 0.179 0.000 1.233 14 D CA -0.019 54.050 54.000 0.116 0.000 0.849 14 D CB 0.741 41.622 40.800 0.136 0.000 1.261 14 D HN 0.417 nan 8.370 nan 0.000 0.516 15 S N -0.417 115.355 115.700 0.121 0.000 2.603 15 S HA -0.052 4.417 4.470 -0.002 0.000 0.229 15 S C 1.825 176.484 174.600 0.099 0.000 0.972 15 S CA 0.158 58.427 58.200 0.115 0.000 0.935 15 S CB 0.199 63.449 63.200 0.083 0.000 0.769 15 S HN 0.321 nan 8.310 nan 0.000 0.536 16 S N 0.717 116.474 115.700 0.094 0.000 2.453 16 S HA 0.025 4.494 4.470 -0.002 0.000 0.231 16 S C 1.024 175.642 174.600 0.030 0.000 1.005 16 S CA 0.643 58.875 58.200 0.053 0.000 0.949 16 S CB 0.112 63.334 63.200 0.037 0.000 0.774 16 S HN 0.572 nan 8.310 nan 0.000 0.510 17 T N -0.711 113.859 114.554 0.025 0.000 2.907 17 T HA 0.441 4.789 4.350 -0.002 0.000 0.292 17 T C 0.828 175.435 174.700 -0.155 0.000 1.043 17 T CA -0.620 61.425 62.100 -0.091 0.000 1.003 17 T CB 1.810 70.578 68.868 -0.167 0.000 1.084 17 T HN -0.039 nan 8.240 nan 0.000 0.483 18 S N 1.522 117.127 115.700 -0.158 0.000 2.371 18 S HA 0.200 4.669 4.470 -0.002 0.000 0.221 18 S C 1.779 176.252 174.600 -0.211 0.000 1.036 18 S CA 0.884 59.011 58.200 -0.122 0.000 0.965 18 S CB -0.211 62.946 63.200 -0.073 0.000 0.845 18 S HN 0.793 nan 8.310 nan 0.000 0.475 19 A N 0.750 123.401 122.820 -0.282 0.000 2.134 19 A HA 0.761 5.079 4.320 -0.002 0.000 0.223 19 A C 1.232 178.405 177.584 -0.684 0.000 1.738 19 A CA 0.584 52.398 52.037 -0.373 0.000 0.722 19 A CB -0.528 18.346 19.000 -0.210 0.000 1.346 19 A HN 0.465 nan 8.150 nan 0.000 0.557 20 A N 0.148 122.692 122.820 -0.459 0.000 2.812 20 A HA 0.570 4.889 4.320 -0.002 0.000 0.294 20 A C 0.039 177.501 177.584 -0.204 0.000 1.014 20 A CA -0.176 51.715 52.037 -0.244 0.000 1.024 20 A CB -0.368 18.536 19.000 -0.160 0.000 1.162 20 A HN 0.213 nan 8.150 nan 0.000 0.511 21 S N 2.226 117.750 115.700 -0.293 0.000 2.509 21 S HA 0.237 4.706 4.470 -0.002 0.000 0.287 21 S C 1.058 175.622 174.600 -0.059 0.000 1.248 21 S CA 0.360 58.404 58.200 -0.260 0.000 1.089 21 S CB 0.137 63.081 63.200 -0.427 0.000 0.900 21 S HN 0.938 nan 8.310 nan 0.000 0.496 22 S N 3.325 119.042 115.700 0.028 0.000 2.576 22 S HA 0.044 4.513 4.470 -0.002 0.000 0.272 22 S C 1.494 176.137 174.600 0.073 0.000 1.352 22 S CA -0.210 58.017 58.200 0.045 0.000 1.021 22 S CB 0.506 63.738 63.200 0.053 0.000 0.887 22 S HN 0.754 nan 8.310 nan 0.000 0.542 23 S N 0.923 116.655 115.700 0.053 0.000 2.488 23 S HA -0.146 4.323 4.470 -0.002 0.000 0.246 23 S C 1.259 175.910 174.600 0.086 0.000 0.992 23 S CA 1.138 59.376 58.200 0.063 0.000 0.963 23 S CB -0.661 62.565 63.200 0.043 0.000 0.754 23 S HN 0.792 nan 8.310 nan 0.000 0.519 24 N N -0.008 118.744 118.700 0.086 0.000 2.254 24 N HA 0.118 4.857 4.740 -0.002 0.000 0.190 24 N C 0.964 176.522 175.510 0.081 0.000 1.107 24 N CA -0.095 52.999 53.050 0.073 0.000 0.869 24 N CB -0.284 38.226 38.487 0.038 0.000 0.983 24 N HN 0.538 nan 8.380 nan 0.000 0.487 25 Y N 1.079 121.373 120.300 -0.011 0.000 2.069 25 Y HA -0.360 4.188 4.550 -0.002 0.000 0.278 25 Y C 2.374 178.239 175.900 -0.057 0.000 1.175 25 Y CA 2.007 60.081 58.100 -0.044 0.000 1.134 25 Y CB -0.565 37.873 38.460 -0.036 0.000 0.965 25 Y HN 0.090 nan 8.280 nan 0.000 0.498 26 c N 0.699 119.355 118.600 0.095 0.000 2.432 26 c HA -0.184 4.385 4.570 -0.002 0.000 0.277 26 c C 2.502 176.542 174.090 -0.084 0.000 1.249 26 c CA 1.205 57.529 56.329 -0.008 0.000 1.725 26 c CB -1.447 41.156 42.510 0.155 0.000 2.028 26 c HN 0.647 nan 8.230 nan 0.000 0.477 27 N N 0.950 119.689 118.700 0.065 0.000 2.060 27 N HA -0.184 4.555 4.740 -0.002 0.000 0.195 27 N C 1.747 177.242 175.510 -0.024 0.000 1.028 27 N CA 1.616 54.727 53.050 0.103 0.000 0.861 27 N CB -0.544 37.998 38.487 0.091 0.000 1.029 27 N HN 0.685 nan 8.380 nan 0.000 0.428 28 Q N -0.807 118.922 119.800 -0.119 0.000 2.096 28 Q HA 0.122 4.461 4.340 -0.002 0.000 0.197 28 Q C 1.882 177.727 176.000 -0.259 0.000 0.964 28 Q CA 0.679 56.382 55.803 -0.166 0.000 0.838 28 Q CB 0.027 28.662 28.738 -0.172 0.000 0.906 28 Q HN 0.281 nan 8.270 nan 0.000 0.444 29 M N -0.051 119.281 119.600 -0.446 0.000 2.156 29 M HA -0.041 4.437 4.480 -0.002 0.000 0.264 29 M C 2.056 178.183 176.300 -0.289 0.000 1.067 29 M CA 1.193 56.145 55.300 -0.580 0.000 1.131 29 M CB -0.459 31.406 32.600 -1.225 0.000 1.368 29 M HN 0.302 nan 8.290 nan 0.000 0.416 30 M N -0.239 119.234 119.600 -0.211 0.000 2.159 30 M HA -0.193 4.286 4.480 -0.002 0.000 0.263 30 M C 2.066 178.322 176.300 -0.073 0.000 1.063 30 M CA 1.531 56.738 55.300 -0.155 0.000 1.110 30 M CB -1.257 31.058 32.600 -0.476 0.000 1.374 30 M HN 0.238 nan 8.290 nan 0.000 0.411 31 K N 0.471 120.833 120.400 -0.062 0.000 2.001 31 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 31 K C 2.161 178.732 176.600 -0.047 0.000 1.048 31 K CA 1.871 58.141 56.287 -0.028 0.000 0.932 31 K CB 0.039 32.525 32.500 -0.023 0.000 0.715 31 K HN 0.358 nan 8.250 nan 0.000 0.437 32 S N 0.356 116.004 115.700 -0.087 0.000 2.402 32 S HA -0.039 4.430 4.470 -0.002 0.000 0.229 32 S C 1.606 176.164 174.600 -0.069 0.000 1.021 32 S CA 0.481 58.630 58.200 -0.085 0.000 0.974 32 S CB -0.158 62.970 63.200 -0.121 0.000 0.800 32 S HN 0.210 nan 8.310 nan 0.000 0.484 33 R N 1.720 122.180 120.500 -0.067 0.000 2.319 33 R HA 0.251 4.589 4.340 -0.002 0.000 0.204 33 R C -0.134 176.150 176.300 -0.026 0.000 0.954 33 R CA 0.271 56.352 56.100 -0.032 0.000 1.066 33 R CB -1.655 28.665 30.300 0.033 0.000 0.991 33 R HN 0.659 nan 8.270 nan 0.000 0.486 34 N N 0.020 118.707 118.700 -0.022 0.000 2.776 34 N HA -0.157 4.582 4.740 -0.002 0.000 0.249 34 N C -0.003 175.505 175.510 -0.003 0.000 1.111 34 N CA 0.319 53.365 53.050 -0.006 0.000 0.711 34 N CB -1.209 37.274 38.487 -0.006 0.000 1.065 34 N HN 0.206 nan 8.380 nan 0.000 0.556 35 L N -0.624 120.593 121.223 -0.009 0.000 2.628 35 L HA 0.155 4.494 4.340 -0.002 0.000 0.229 35 L C 1.496 178.401 176.870 0.057 0.000 1.137 35 L CA 0.927 55.759 54.840 -0.014 0.000 0.909 35 L CB -0.079 41.930 42.059 -0.084 0.000 1.137 35 L HN 0.378 nan 8.230 nan 0.000 0.470 36 T N -5.650 108.960 114.554 0.094 0.000 3.252 36 T HA 0.137 4.485 4.350 -0.002 0.000 0.286 36 T C 1.335 176.175 174.700 0.233 0.000 1.013 36 T CA -0.435 61.776 62.100 0.185 0.000 0.914 36 T CB 0.409 69.388 68.868 0.185 0.000 1.131 36 T HN -0.047 nan 8.240 nan 0.000 0.529 37 K N 1.433 121.932 120.400 0.165 0.000 2.021 37 K HA 0.003 4.322 4.320 -0.002 0.000 0.205 37 K C 0.843 177.580 176.600 0.229 0.000 1.047 37 K CA 1.346 57.731 56.287 0.163 0.000 0.943 37 K CB 0.045 32.593 32.500 0.080 0.000 0.725 37 K HN 0.302 nan 8.250 nan 0.000 0.439 38 D N -0.080 120.384 120.400 0.106 0.000 2.388 38 D HA 0.019 4.658 4.640 -0.002 0.000 0.208 38 D C 0.624 176.728 176.300 -0.327 0.000 1.035 38 D CA 0.313 54.290 54.000 -0.038 0.000 0.875 38 D CB 0.710 41.486 40.800 -0.041 0.000 0.984 38 D HN 0.293 nan 8.370 nan 0.000 0.508 39 R N -1.406 118.971 120.500 -0.204 0.000 2.741 39 R HA 0.414 4.753 4.340 -0.002 0.000 0.274 39 R C -1.435 174.926 176.300 0.102 0.000 1.029 39 R CA -0.734 55.179 56.100 -0.312 0.000 0.880 39 R CB 0.347 30.512 30.300 -0.225 0.000 1.264 39 R HN -0.177 nan 8.270 nan 0.000 0.465 40 c N 1.867 120.564 118.600 0.162 0.000 2.416 40 c HA 0.267 4.836 4.570 -0.002 0.000 0.355 40 c C 0.498 174.692 174.090 0.173 0.000 1.211 40 c CA -0.336 56.125 56.329 0.220 0.000 1.699 40 c CB -0.598 41.996 42.510 0.139 0.000 2.310 40 c HN 0.663 nan 8.230 nan 0.000 0.539 41 K N 5.752 126.268 120.400 0.192 0.000 2.453 41 K HA 0.017 4.336 4.320 -0.002 0.000 0.280 41 K C -1.111 175.624 176.600 0.225 0.000 1.045 41 K CA -0.602 55.764 56.287 0.132 0.000 1.059 41 K CB 0.807 33.335 32.500 0.046 0.000 0.901 41 K HN 0.420 nan 8.250 nan 0.000 0.475 42 P HA -0.074 nan 4.420 nan 0.000 0.218 42 P C -0.292 177.122 177.300 0.190 0.000 1.152 42 P CA 0.612 63.800 63.100 0.147 0.000 0.826 42 P CB 0.321 32.064 31.700 0.071 0.000 0.790 43 V N -0.220 119.766 119.914 0.120 0.000 2.760 43 V HA 0.511 4.630 4.120 -0.002 0.000 0.309 43 V C -0.794 175.285 176.094 -0.025 0.000 1.077 43 V CA -0.621 61.723 62.300 0.072 0.000 0.910 43 V CB 1.795 33.650 31.823 0.054 0.000 1.008 43 V HN 0.007 nan 8.190 nan 0.000 0.424 44 N N 1.097 119.724 118.700 -0.121 0.000 2.371 44 N HA 0.581 5.320 4.740 -0.002 0.000 0.280 44 N C -1.220 174.028 175.510 -0.436 0.000 1.084 44 N CA -0.278 52.587 53.050 -0.308 0.000 0.892 44 N CB 2.357 40.568 38.487 -0.459 0.000 1.653 44 N HN 0.654 nan 8.380 nan 0.000 0.480 45 T N 2.567 116.758 114.554 -0.604 0.000 2.794 45 T HA 0.505 4.854 4.350 -0.002 0.000 0.280 45 T C -0.994 173.247 174.700 -0.766 0.000 0.987 45 T CA -0.131 61.565 62.100 -0.674 0.000 0.993 45 T CB 0.200 68.463 68.868 -1.009 0.000 0.939 45 T HN 0.241 nan 8.240 nan 0.000 0.449 46 F N 1.739 121.517 119.950 -0.287 0.000 2.443 46 F HA 0.550 5.076 4.527 -0.003 0.000 0.335 46 F C 0.059 175.583 175.800 -0.460 0.000 1.104 46 F CA -1.035 56.784 58.000 -0.302 0.000 1.013 46 F CB 1.414 40.330 39.000 -0.140 0.000 1.136 46 F HN 0.174 nan 8.300 nan 0.000 0.470 47 V N 3.609 123.402 119.914 -0.202 0.000 2.370 47 V HA 0.228 4.347 4.120 -0.002 0.000 0.283 47 V C -0.164 175.797 176.094 -0.221 0.000 1.023 47 V CA -0.835 61.353 62.300 -0.188 0.000 0.857 47 V CB 0.915 32.755 31.823 0.028 0.000 0.985 47 V HN 0.628 nan 8.190 nan 0.000 0.443 48 H N 4.151 123.261 119.070 0.067 0.000 2.588 48 H HA 0.504 5.058 4.556 -0.002 0.000 0.223 48 H C -0.225 175.127 175.328 0.040 0.000 1.804 48 H CA -0.226 55.846 56.048 0.040 0.000 1.269 48 H CB 0.289 30.047 29.762 -0.007 0.000 1.670 48 H HN 0.622 nan 8.280 nan 0.000 0.539 49 E N 0.703 120.975 120.200 0.120 0.000 2.433 49 E HA 0.204 4.553 4.350 -0.002 0.000 0.273 49 E C -0.050 176.605 176.600 0.091 0.000 0.950 49 E CA -0.807 55.651 56.400 0.097 0.000 0.796 49 E CB 1.926 31.677 29.700 0.085 0.000 1.330 49 E HN 0.369 nan 8.360 nan 0.000 0.455 50 S N 0.207 115.952 115.700 0.075 0.000 2.568 50 S HA 0.012 4.480 4.470 -0.002 0.000 0.282 50 S C 1.223 175.870 174.600 0.079 0.000 1.338 50 S CA -0.489 57.752 58.200 0.069 0.000 1.045 50 S CB 0.546 63.778 63.200 0.054 0.000 0.873 50 S HN 0.537 nan 8.310 nan 0.000 0.516 51 L N 3.032 124.302 121.223 0.079 0.000 2.042 51 L HA -0.021 4.318 4.340 -0.002 0.000 0.210 51 L C 2.651 179.562 176.870 0.067 0.000 1.076 51 L CA 2.510 57.403 54.840 0.089 0.000 0.749 51 L CB -1.650 40.458 42.059 0.082 0.000 0.893 51 L HN 0.975 nan 8.230 nan 0.000 0.432 52 A N -0.832 122.018 122.820 0.051 0.000 1.892 52 A HA -0.277 4.041 4.320 -0.002 0.000 0.218 52 A C 2.035 179.641 177.584 0.036 0.000 1.188 52 A CA 2.126 54.185 52.037 0.037 0.000 0.631 52 A CB -0.970 18.050 19.000 0.033 0.000 0.822 52 A HN 0.545 nan 8.150 nan 0.000 0.447 53 D N -0.592 119.836 120.400 0.047 0.000 2.117 53 D HA -0.088 4.550 4.640 -0.002 0.000 0.197 53 D C 2.047 178.375 176.300 0.047 0.000 0.987 53 D CA 1.421 55.450 54.000 0.049 0.000 0.829 53 D CB -0.310 40.523 40.800 0.056 0.000 0.961 53 D HN 0.227 nan 8.370 nan 0.000 0.460 54 V N 0.598 120.552 119.914 0.066 0.000 2.379 54 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 54 V C 2.394 178.491 176.094 0.004 0.000 1.044 54 V CA 1.367 63.712 62.300 0.076 0.000 1.036 54 V CB -0.500 31.427 31.823 0.173 0.000 0.664 54 V HN 0.186 nan 8.190 nan 0.000 0.453 55 Q N 0.112 119.910 119.800 -0.003 0.000 2.135 55 Q HA -0.204 4.134 4.340 -0.002 0.000 0.204 55 Q C 2.376 178.332 176.000 -0.075 0.000 0.981 55 Q CA 1.758 57.524 55.803 -0.062 0.000 0.856 55 Q CB -0.444 28.276 28.738 -0.030 0.000 0.902 55 Q HN 0.674 nan 8.270 nan 0.000 0.425 56 A N 0.361 123.161 122.820 -0.033 0.000 2.076 56 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 56 A C 2.245 179.791 177.584 -0.062 0.000 1.160 56 A CA 1.096 53.116 52.037 -0.028 0.000 0.653 56 A CB -0.509 18.499 19.000 0.013 0.000 0.801 56 A HN 0.226 nan 8.150 nan 0.000 0.455 57 V N -0.895 118.972 119.914 -0.078 0.000 2.594 57 V HA -0.310 3.808 4.120 -0.002 0.000 0.253 57 V C 2.359 178.332 176.094 -0.202 0.000 1.069 57 V CA 1.788 64.023 62.300 -0.108 0.000 1.082 57 V CB -1.194 30.585 31.823 -0.072 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.792 119.213 118.600 -0.297 0.000 2.430 58 c HA -0.055 4.514 4.570 -0.002 0.000 0.288 58 c C 2.549 176.231 174.090 -0.681 0.000 1.448 58 c CA 1.192 57.159 56.329 -0.604 0.000 1.784 58 c CB -1.509 40.730 42.510 -0.451 0.000 1.776 58 c HN 0.744 nan 8.230 nan 0.000 0.547 59 S N -1.536 113.976 115.700 -0.313 0.000 2.593 59 S HA 0.201 4.670 4.470 -0.002 0.000 0.236 59 S C 0.434 175.015 174.600 -0.033 0.000 0.991 59 S CA -0.367 57.739 58.200 -0.156 0.000 0.963 59 S CB 0.011 63.182 63.200 -0.048 0.000 0.865 59 S HN 0.702 nan 8.310 nan 0.000 0.488 60 Q N 1.449 121.191 119.800 -0.097 0.000 3.028 60 Q HA 0.362 4.700 4.340 -0.002 0.000 0.204 60 Q C -0.266 175.636 176.000 -0.163 0.000 1.155 60 Q CA -0.755 54.904 55.803 -0.240 0.000 0.447 60 Q CB 0.234 28.645 28.738 -0.545 0.000 5.412 60 Q HN 0.266 nan 8.270 nan 0.000 0.322 61 K N 2.438 122.541 120.400 -0.494 0.000 2.338 61 K HA 0.017 4.336 4.320 -0.002 0.000 0.290 61 K C -0.501 176.091 176.600 -0.013 0.000 1.069 61 K CA 0.079 56.283 56.287 -0.139 0.000 0.941 61 K CB -0.009 32.392 32.500 -0.165 0.000 1.023 61 K HN 0.403 nan 8.250 nan 0.000 0.477 62 N N 3.925 122.650 118.700 0.042 0.000 2.452 62 N HA 0.046 4.785 4.740 -0.002 0.000 0.266 62 N C -0.689 174.703 175.510 -0.197 0.000 1.209 62 N CA -0.273 52.665 53.050 -0.186 0.000 0.929 62 N CB 0.665 39.106 38.487 -0.076 0.000 1.063 62 N HN 0.360 nan 8.380 nan 0.000 0.472 63 V N 0.599 120.337 119.914 -0.294 0.000 3.078 63 V HA 0.769 4.888 4.120 -0.002 0.000 0.311 63 V C -0.087 175.888 176.094 -0.198 0.000 1.138 63 V CA -1.223 60.962 62.300 -0.192 0.000 1.007 63 V CB 1.065 32.797 31.823 -0.151 0.000 1.045 63 V HN 0.686 nan 8.190 nan 0.000 0.432 64 A N 1.502 124.243 122.820 -0.131 0.000 2.511 64 A HA 0.482 4.801 4.320 -0.002 0.000 0.242 64 A C 0.503 178.024 177.584 -0.105 0.000 1.069 64 A CA 0.031 52.002 52.037 -0.109 0.000 0.763 64 A CB -0.429 18.527 19.000 -0.073 0.000 1.001 64 A HN 1.220 nan 8.150 nan 0.000 0.498 65 c N 2.137 120.678 118.600 -0.099 0.000 2.604 65 c HA 0.186 4.755 4.570 -0.002 0.000 0.396 65 c C 2.015 176.077 174.090 -0.047 0.000 1.282 65 c CA -0.472 55.813 56.329 -0.073 0.000 2.292 65 c CB 0.325 42.789 42.510 -0.077 0.000 2.633 65 c HN 1.047 nan 8.230 nan 0.000 0.620 66 K N 1.690 122.078 120.400 -0.020 0.000 2.152 66 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 66 K C 1.497 178.087 176.600 -0.017 0.000 1.048 66 K CA 1.809 58.091 56.287 -0.007 0.000 0.933 66 K CB -0.128 32.388 32.500 0.026 0.000 0.721 66 K HN 0.772 nan 8.250 nan 0.000 0.447 67 N N -0.447 118.231 118.700 -0.036 0.000 2.461 67 N HA -0.013 4.725 4.740 -0.002 0.000 0.188 67 N C 0.947 176.432 175.510 -0.042 0.000 1.134 67 N CA 1.025 54.049 53.050 -0.044 0.000 0.878 67 N CB 0.550 38.993 38.487 -0.073 0.000 0.972 67 N HN 0.238 nan 8.380 nan 0.000 0.456 68 G N -1.072 107.702 108.800 -0.042 0.000 2.195 68 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.246 68 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.246 68 G C -0.069 174.804 174.900 -0.045 0.000 0.984 68 G CA 0.059 45.136 45.100 -0.040 0.000 0.633 68 G HN 0.399 nan 8.290 nan 0.000 0.525 69 Q N 0.133 119.900 119.800 -0.054 0.000 2.471 69 Q HA 0.479 4.818 4.340 -0.002 0.000 0.223 69 Q C 1.673 177.632 176.000 -0.068 0.000 1.045 69 Q CA 0.891 56.662 55.803 -0.053 0.000 0.956 69 Q CB 0.765 29.469 28.738 -0.055 0.000 1.249 69 Q HN 0.601 nan 8.270 nan 0.000 0.549 70 T N -2.875 111.642 114.554 -0.062 0.000 3.054 70 T HA 0.018 4.366 4.350 -0.002 0.000 0.255 70 T C 0.583 175.199 174.700 -0.141 0.000 1.035 70 T CA -0.155 61.890 62.100 -0.091 0.000 0.941 70 T CB -0.034 68.799 68.868 -0.059 0.000 1.026 70 T HN 0.539 nan 8.240 nan 0.000 0.533 71 N N 0.964 119.609 118.700 -0.092 0.000 2.466 71 N HA 0.145 4.884 4.740 -0.002 0.000 0.251 71 N C -0.475 174.930 175.510 -0.175 0.000 1.164 71 N CA -0.425 52.608 53.050 -0.029 0.000 0.888 71 N CB -0.839 37.735 38.487 0.144 0.000 1.177 71 N HN 0.307 nan 8.380 nan 0.000 0.498 72 c N 0.440 118.780 118.600 -0.434 0.000 2.397 72 c HA 0.617 5.185 4.570 -0.002 0.000 0.343 72 c C -0.730 172.866 174.090 -0.823 0.000 1.188 72 c CA -0.504 55.584 56.329 -0.403 0.000 1.992 72 c CB -0.063 42.321 42.510 -0.209 0.000 2.358 72 c HN 0.431 nan 8.230 nan 0.000 0.518 73 Y N 0.559 120.790 120.300 -0.115 0.000 2.433 73 Y HA 0.470 5.019 4.550 -0.003 0.000 0.337 73 Y C -0.119 175.676 175.900 -0.174 0.000 1.026 73 Y CA -0.466 57.553 58.100 -0.136 0.000 1.037 73 Y CB 1.152 39.535 38.460 -0.129 0.000 1.245 73 Y HN 0.625 nan 8.280 nan 0.000 0.443 74 Q N 2.200 121.953 119.800 -0.078 0.000 2.271 74 Q HA 0.504 4.842 4.340 -0.002 0.000 0.258 74 Q C -0.469 175.435 176.000 -0.160 0.000 0.936 74 Q CA -0.854 54.882 55.803 -0.112 0.000 0.909 74 Q CB 1.273 29.937 28.738 -0.123 0.000 1.253 74 Q HN 0.807 nan 8.270 nan 0.000 0.440 75 S N 3.096 118.761 115.700 -0.059 0.000 2.549 75 S HA 0.011 4.480 4.470 -0.002 0.000 0.286 75 S C 0.383 175.026 174.600 0.073 0.000 1.314 75 S CA -0.261 57.922 58.200 -0.028 0.000 1.062 75 S CB 0.318 63.553 63.200 0.059 0.000 0.865 75 S HN 0.670 nan 8.310 nan 0.000 0.498 76 Y N 2.259 122.649 120.300 0.150 0.000 2.293 76 Y HA 0.052 4.603 4.550 0.000 0.000 0.291 76 Y C 1.569 177.616 175.900 0.245 0.000 1.137 76 Y CA 0.551 58.742 58.100 0.153 0.000 1.202 76 Y CB -0.424 38.089 38.460 0.088 0.000 0.990 76 Y HN 0.586 nan 8.280 nan 0.000 0.537 77 S N -0.747 115.136 115.700 0.305 0.000 2.621 77 S HA 0.365 4.834 4.470 -0.002 0.000 0.302 77 S C 0.090 174.599 174.600 -0.151 0.000 1.093 77 S CA -0.804 57.471 58.200 0.125 0.000 1.017 77 S CB 1.373 64.626 63.200 0.088 0.000 1.077 77 S HN 0.278 nan 8.310 nan 0.000 0.517 78 T N 0.308 114.626 114.554 -0.392 0.000 2.900 78 T HA 0.520 4.868 4.350 -0.002 0.000 0.307 78 T C -0.176 174.433 174.700 -0.152 0.000 1.065 78 T CA -0.289 61.539 62.100 -0.454 0.000 1.105 78 T CB -0.065 68.599 68.868 -0.339 0.000 0.979 78 T HN 0.481 nan 8.240 nan 0.000 0.544 79 M N 1.851 121.399 119.600 -0.088 0.000 2.530 79 M HA 0.362 4.841 4.480 -0.002 0.000 0.307 79 M C 0.161 176.476 176.300 0.025 0.000 1.161 79 M CA -0.899 54.400 55.300 -0.002 0.000 0.903 79 M CB 2.596 35.218 32.600 0.037 0.000 1.711 79 M HN 0.779 nan 8.290 nan 0.000 0.451 80 S N 3.489 119.224 115.700 0.058 0.000 2.488 80 S HA 0.549 5.018 4.470 -0.002 0.000 0.278 80 S C -0.635 174.050 174.600 0.142 0.000 1.259 80 S CA -0.537 57.725 58.200 0.104 0.000 1.061 80 S CB -0.317 62.958 63.200 0.124 0.000 0.910 80 S HN 0.552 nan 8.310 nan 0.000 0.491 81 I N 1.805 122.452 120.570 0.129 0.000 2.969 81 I HA 0.666 4.835 4.170 -0.002 0.000 0.307 81 I C -0.949 175.221 176.117 0.088 0.000 1.149 81 I CA -0.777 60.547 61.300 0.039 0.000 1.008 81 I CB 2.498 40.511 38.000 0.022 0.000 1.232 81 I HN 0.330 nan 8.210 nan 0.000 0.435 82 T N 2.472 117.048 114.554 0.036 0.000 2.815 82 T HA 0.241 4.589 4.350 -0.002 0.000 0.289 82 T C -0.833 173.916 174.700 0.081 0.000 1.000 82 T CA -0.279 61.880 62.100 0.099 0.000 0.958 82 T CB 0.875 69.812 68.868 0.115 0.000 0.944 82 T HN 0.683 nan 8.240 nan 0.000 0.442 83 D N 2.476 122.910 120.400 0.057 0.000 2.312 83 D HA 0.187 4.826 4.640 -0.002 0.000 0.252 83 D C -0.637 175.718 176.300 0.093 0.000 1.150 83 D CA -0.300 53.721 54.000 0.035 0.000 0.870 83 D CB 0.769 41.593 40.800 0.039 0.000 1.153 83 D HN 0.455 nan 8.370 nan 0.000 0.457 84 c N 4.798 123.437 118.600 0.066 0.000 2.298 84 c HA 0.551 5.119 4.570 -0.002 0.000 0.323 84 c C 0.267 174.466 174.090 0.180 0.000 1.284 84 c CA -0.803 55.594 56.329 0.114 0.000 1.577 84 c CB 0.369 42.869 42.510 -0.015 0.000 2.249 84 c HN 0.613 nan 8.230 nan 0.000 0.497 85 R N 2.061 122.746 120.500 0.308 0.000 2.502 85 R HA 0.307 4.645 4.340 -0.002 0.000 0.300 85 R C -0.424 176.019 176.300 0.239 0.000 0.984 85 R CA -0.283 55.968 56.100 0.252 0.000 0.882 85 R CB 1.029 31.409 30.300 0.132 0.000 1.180 85 R HN 0.897 nan 8.270 nan 0.000 0.444 86 E N 2.546 122.807 120.200 0.102 0.000 2.465 86 E HA -0.020 4.328 4.350 -0.002 0.000 0.260 86 E C -0.311 176.205 176.600 -0.139 0.000 0.980 86 E CA 0.118 56.350 56.400 -0.280 0.000 0.927 86 E CB 0.721 30.262 29.700 -0.265 0.000 0.934 86 E HN 0.618 nan 8.360 nan 0.000 0.459 87 T N 1.182 115.631 114.554 -0.175 0.000 2.828 87 T HA 0.245 4.593 4.350 -0.002 0.000 0.290 87 T C 1.330 175.988 174.700 -0.071 0.000 1.019 87 T CA -0.359 61.692 62.100 -0.082 0.000 1.031 87 T CB 1.469 70.297 68.868 -0.066 0.000 1.001 87 T HN 0.522 nan 8.240 nan 0.000 0.531 88 G N 0.474 109.251 108.800 -0.039 0.000 2.422 88 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.218 88 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.218 88 G C 1.729 176.609 174.900 -0.033 0.000 1.146 88 G CA 0.887 45.969 45.100 -0.029 0.000 0.769 88 G HN 0.967 nan 8.290 nan 0.000 0.547 89 S N -0.321 115.358 115.700 -0.036 0.000 2.496 89 S HA 0.165 4.634 4.470 -0.002 0.000 0.224 89 S C 1.373 175.945 174.600 -0.046 0.000 0.996 89 S CA 0.603 58.783 58.200 -0.033 0.000 0.927 89 S CB -0.160 63.024 63.200 -0.027 0.000 0.774 89 S HN 0.254 nan 8.310 nan 0.000 0.524 90 S N 2.575 118.230 115.700 -0.075 0.000 2.546 90 S HA 0.212 4.680 4.470 -0.002 0.000 0.290 90 S C -0.269 174.297 174.600 -0.057 0.000 1.290 90 S CA -0.267 57.872 58.200 -0.101 0.000 1.069 90 S CB 0.052 63.129 63.200 -0.205 0.000 0.846 90 S HN 0.530 nan 8.310 nan 0.000 0.495 91 K N 5.233 125.614 120.400 -0.033 0.000 2.565 91 K HA 0.132 4.451 4.320 -0.002 0.000 0.249 91 K C -1.412 175.212 176.600 0.041 0.000 0.958 91 K CA -0.683 55.611 56.287 0.013 0.000 0.806 91 K CB 0.986 33.490 32.500 0.006 0.000 1.194 91 K HN 0.742 nan 8.250 nan 0.000 0.434 92 Y N 5.922 126.205 120.300 -0.028 0.000 2.712 92 Y HA 0.056 4.604 4.550 -0.002 0.000 0.333 92 Y C -1.481 174.414 175.900 -0.008 0.000 1.225 92 Y CA -0.466 57.627 58.100 -0.012 0.000 1.499 92 Y CB 0.899 39.356 38.460 -0.004 0.000 1.288 92 Y HN 0.509 nan 8.280 nan 0.000 0.575 93 P HA 0.105 nan 4.420 nan 0.000 0.262 93 P C -0.852 176.236 177.300 -0.353 0.000 1.304 93 P CA 0.396 62.910 63.100 -0.978 0.000 0.859 93 P CB 0.206 31.314 31.700 -0.986 0.000 1.310 94 N N 0.176 118.766 118.700 -0.184 0.000 3.298 94 N HA 0.089 4.828 4.740 -0.002 0.000 0.292 94 N C -0.562 174.915 175.510 -0.056 0.000 1.271 94 N CA -0.165 52.829 53.050 -0.094 0.000 1.184 94 N CB -0.875 37.568 38.487 -0.072 0.000 1.452 94 N HN 0.096 nan 8.380 nan 0.000 0.534 95 c N 1.068 119.655 118.600 -0.023 0.000 2.648 95 c HA 0.588 5.157 4.570 -0.002 0.000 0.419 95 c C 1.061 175.109 174.090 -0.070 0.000 1.352 95 c CA -0.894 55.416 56.329 -0.033 0.000 1.816 95 c CB -1.311 41.284 42.510 0.142 0.000 2.598 95 c HN 0.581 nan 8.230 nan 0.000 0.598 96 A N 3.434 126.087 122.820 -0.280 0.000 2.371 96 A HA 0.830 5.149 4.320 -0.002 0.000 0.311 96 A C -1.375 175.956 177.584 -0.422 0.000 1.068 96 A CA -0.380 51.546 52.037 -0.184 0.000 0.744 96 A CB 0.750 19.690 19.000 -0.099 0.000 1.239 96 A HN 0.801 nan 8.150 nan 0.000 0.435 97 Y N 0.568 120.887 120.300 0.031 0.000 2.477 97 Y HA 0.507 5.056 4.550 -0.002 0.000 0.347 97 Y C 0.257 176.187 175.900 0.049 0.000 0.981 97 Y CA -0.641 57.485 58.100 0.044 0.000 1.033 97 Y CB 2.251 40.747 38.460 0.059 0.000 1.245 97 Y HN 0.714 nan 8.280 nan 0.000 0.455 98 K N 1.394 121.911 120.400 0.194 0.000 2.234 98 K HA 0.390 4.709 4.320 -0.002 0.000 0.282 98 K C -0.898 175.805 176.600 0.172 0.000 1.039 98 K CA -0.206 56.167 56.287 0.142 0.000 0.928 98 K CB 0.638 33.194 32.500 0.094 0.000 1.039 98 K HN 0.692 nan 8.250 nan 0.000 0.470 99 T N 3.349 117.992 114.554 0.148 0.000 2.749 99 T HA 0.225 4.573 4.350 -0.002 0.000 0.287 99 T C -0.894 173.863 174.700 0.095 0.000 0.970 99 T CA -0.374 61.817 62.100 0.152 0.000 0.980 99 T CB 1.202 70.173 68.868 0.173 0.000 0.924 99 T HN 0.530 nan 8.240 nan 0.000 0.456 100 T N 3.801 118.406 114.554 0.085 0.000 2.864 100 T HA 0.340 4.689 4.350 -0.002 0.000 0.299 100 T C -0.322 174.400 174.700 0.036 0.000 1.011 100 T CA -0.742 61.390 62.100 0.052 0.000 0.975 100 T CB 1.526 70.425 68.868 0.053 0.000 0.962 100 T HN 0.448 nan 8.240 nan 0.000 0.448 101 Q N 2.521 122.326 119.800 0.009 0.000 2.288 101 Q HA 0.706 5.045 4.340 -0.002 0.000 0.254 101 Q C -0.792 175.217 176.000 0.015 0.000 0.932 101 Q CA -0.199 55.603 55.803 -0.002 0.000 0.902 101 Q CB 0.779 29.489 28.738 -0.047 0.000 1.203 101 Q HN 0.884 nan 8.270 nan 0.000 0.415 102 A N 3.972 126.809 122.820 0.029 0.000 2.602 102 A HA 0.644 4.963 4.320 -0.002 0.000 0.290 102 A C -1.478 176.124 177.584 0.029 0.000 1.114 102 A CA -0.939 51.115 52.037 0.028 0.000 0.683 102 A CB 1.496 20.517 19.000 0.036 0.000 1.281 102 A HN 0.816 nan 8.150 nan 0.000 0.416 103 N N 1.164 119.874 118.700 0.016 0.000 2.479 103 N HA 0.451 5.190 4.740 -0.002 0.000 0.261 103 N C -1.334 174.165 175.510 -0.018 0.000 0.979 103 N CA -0.253 52.796 53.050 -0.001 0.000 0.930 103 N CB 1.659 40.137 38.487 -0.014 0.000 1.172 103 N HN 0.527 nan 8.380 nan 0.000 0.499 104 K N 0.674 121.059 120.400 -0.025 0.000 2.509 104 K HA 0.361 4.679 4.320 -0.002 0.000 0.266 104 K C -0.882 175.677 176.600 -0.068 0.000 0.987 104 K CA -0.773 55.506 56.287 -0.013 0.000 0.868 104 K CB 2.204 34.745 32.500 0.069 0.000 1.421 104 K HN 0.412 nan 8.250 nan 0.000 0.444 105 H N 1.747 120.841 119.070 0.039 0.000 2.652 105 H HA 0.200 4.754 4.556 -0.003 0.000 0.349 105 H C 0.132 175.461 175.328 0.002 0.000 1.099 105 H CA 0.060 56.120 56.048 0.020 0.000 1.417 105 H CB 0.675 30.440 29.762 0.005 0.000 1.457 105 H HN 0.473 nan 8.280 nan 0.000 0.568 106 I N 0.272 120.891 120.570 0.082 0.000 2.577 106 I HA 0.504 4.672 4.170 -0.002 0.000 0.305 106 I C -0.488 175.525 176.117 -0.173 0.000 0.986 106 I CA -0.873 60.394 61.300 -0.054 0.000 1.189 106 I CB 1.496 39.516 38.000 0.033 0.000 1.355 106 I HN 0.333 nan 8.210 nan 0.000 0.476 107 I N 5.948 126.279 120.570 -0.398 0.000 2.418 107 I HA 0.463 4.631 4.170 -0.002 0.000 0.287 107 I C -0.425 175.413 176.117 -0.465 0.000 1.008 107 I CA -0.907 60.198 61.300 -0.326 0.000 1.104 107 I CB 1.928 39.778 38.000 -0.250 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.761 122.518 119.914 -0.262 0.000 2.864 108 V HA 0.932 5.051 4.120 -0.002 0.000 0.314 108 V C -0.073 175.982 176.094 -0.065 0.000 1.073 108 V CA -0.719 61.452 62.300 -0.214 0.000 0.956 108 V CB 1.737 33.427 31.823 -0.222 0.000 1.023 108 V HN 0.733 nan 8.190 nan 0.000 0.435 109 A N 1.838 124.660 122.820 0.003 0.000 2.301 109 A HA 0.789 5.108 4.320 -0.002 0.000 0.312 109 A C -0.142 177.379 177.584 -0.105 0.000 1.182 109 A CA -0.341 51.709 52.037 0.021 0.000 0.826 109 A CB 0.551 19.595 19.000 0.074 0.000 1.134 109 A HN 1.179 nan 8.150 nan 0.000 0.501 110 c N 1.179 119.684 118.600 -0.159 0.000 2.561 110 c HA 0.868 5.436 4.570 -0.002 0.000 0.319 110 c C 0.030 173.780 174.090 -0.567 0.000 1.198 110 c CA -0.498 55.504 56.329 -0.546 0.000 1.665 110 c CB 1.064 42.959 42.510 -1.025 0.000 2.258 110 c HN 0.975 nan 8.230 nan 0.000 0.493 111 E N -0.020 119.885 120.200 -0.492 0.000 2.430 111 E HA 0.603 4.951 4.350 -0.002 0.000 0.279 111 E C -0.312 176.300 176.600 0.019 0.000 1.003 111 E CA -0.255 56.096 56.400 -0.082 0.000 0.801 111 E CB 2.313 32.005 29.700 -0.014 0.000 1.313 111 E HN 1.325 nan 8.360 nan 0.000 0.459 112 G N 1.568 110.473 108.800 0.176 0.000 2.710 112 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.668 112 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.668 112 G C -1.157 173.843 174.900 0.166 0.000 1.320 112 G CA -0.552 44.623 45.100 0.125 0.000 0.860 112 G HN 0.459 nan 8.290 nan 0.000 0.538 113 N N 1.306 120.061 118.700 0.090 0.000 2.540 113 N HA 0.600 5.339 4.740 -0.002 0.000 0.275 113 N C -1.518 174.020 175.510 0.047 0.000 1.053 113 N CA -1.065 52.026 53.050 0.069 0.000 0.876 113 N CB 1.092 39.603 38.487 0.040 0.000 1.284 113 N HN 0.734 nan 8.380 nan 0.000 0.518 114 P HA 0.123 nan 4.420 nan 0.000 0.272 114 P C -0.929 176.433 177.300 0.104 0.000 1.223 114 P CA -0.165 62.972 63.100 0.061 0.000 0.784 114 P CB 0.580 32.301 31.700 0.034 0.000 0.923 115 Y N 2.250 122.518 120.300 -0.053 0.000 2.486 115 Y HA 0.342 4.891 4.550 -0.002 0.000 0.348 115 Y C 0.187 176.024 175.900 -0.104 0.000 1.000 115 Y CA -0.363 57.691 58.100 -0.075 0.000 1.253 115 Y CB -0.089 38.314 38.460 -0.095 0.000 1.140 115 Y HN 0.239 nan 8.280 nan 0.000 0.526 116 V N 4.190 123.932 119.914 -0.287 0.000 3.078 116 V HA 0.723 4.842 4.120 -0.002 0.000 0.311 116 V C -2.996 172.852 176.094 -0.411 0.000 1.138 116 V CA -3.274 58.860 62.300 -0.278 0.000 1.007 116 V CB 2.045 33.784 31.823 -0.140 0.000 1.045 116 V HN 0.487 nan 8.190 nan 0.000 0.432 117 P HA 0.315 nan 4.420 nan 0.000 0.271 117 P C 0.450 177.344 177.300 -0.677 0.000 1.220 117 P CA 0.216 62.860 63.100 -0.759 0.000 0.768 117 P CB 1.086 32.018 31.700 -1.281 0.000 0.848 118 V N -0.162 119.523 119.914 -0.382 0.000 3.451 118 V HA 0.380 4.498 4.120 -0.002 0.000 0.288 118 V C 0.009 176.254 176.094 0.251 0.000 1.502 118 V CA 0.252 62.535 62.300 -0.029 0.000 1.026 118 V CB -0.842 30.975 31.823 -0.009 0.000 0.840 118 V HN 0.594 nan 8.190 nan 0.000 0.437 119 H N -0.351 118.777 119.070 0.096 0.000 3.086 119 H HA 0.568 5.123 4.556 -0.003 0.000 0.353 119 H C -2.045 173.417 175.328 0.224 0.000 1.134 119 H CA -0.748 55.436 56.048 0.227 0.000 1.248 119 H CB 1.889 31.704 29.762 0.087 0.000 1.878 119 H HN 0.132 nan 8.280 nan 0.000 0.527 120 F N 4.613 124.260 119.950 -0.505 0.000 2.391 120 F HA 0.222 4.748 4.527 -0.002 0.000 0.359 120 F C 0.420 175.759 175.800 -0.768 0.000 1.122 120 F CA -0.135 57.523 58.000 -0.570 0.000 1.120 120 F CB 1.004 39.418 39.000 -0.976 0.000 1.142 120 F HN 0.779 nan 8.300 nan 0.000 0.483 121 D N 3.462 123.443 120.400 -0.698 0.000 2.259 121 D HA 0.367 5.005 4.640 -0.002 0.000 0.216 121 D C -0.318 175.858 176.300 -0.205 0.000 0.961 121 D CA 1.051 54.887 54.000 -0.274 0.000 0.878 121 D CB 0.503 41.268 40.800 -0.058 0.000 1.009 121 D HN 0.568 nan 8.370 nan 0.000 0.490 122 A N -1.024 121.528 122.820 -0.446 0.000 2.567 122 A HA 0.561 4.880 4.320 -0.002 0.000 0.291 122 A C -1.339 176.127 177.584 -0.196 0.000 1.048 122 A CA -0.368 51.571 52.037 -0.163 0.000 0.661 122 A CB 0.851 19.799 19.000 -0.087 0.000 1.288 122 A HN 0.109 nan 8.150 nan 0.000 0.424 123 S N -0.134 115.617 115.700 0.085 0.000 2.500 123 S HA 0.873 5.342 4.470 -0.002 0.000 0.301 123 S C -0.136 174.513 174.600 0.080 0.000 1.092 123 S CA 0.042 58.312 58.200 0.118 0.000 1.030 123 S CB 1.034 64.377 63.200 0.238 0.000 1.031 123 S HN 2.274 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.843 31.823 0.034 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556