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 5rat_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 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.777 121.990 120.200 0.022 0.000 2.465 2 E HA -0.017 4.334 4.350 0.001 0.000 0.260 2 E C -0.305 176.315 176.600 0.034 0.000 0.980 2 E CA 0.292 56.708 56.400 0.027 0.000 0.927 2 E CB 0.587 30.303 29.700 0.027 0.000 0.934 2 E HN 0.530 nan 8.360 nan 0.000 0.459 3 T N 1.378 115.955 114.554 0.038 0.000 2.868 3 T HA 0.316 4.667 4.350 0.001 0.000 0.292 3 T C 1.197 175.933 174.700 0.060 0.000 1.028 3 T CA -0.207 61.919 62.100 0.043 0.000 1.059 3 T CB 1.580 70.472 68.868 0.039 0.000 0.991 3 T HN 0.507 nan 8.240 nan 0.000 0.531 4 A N 1.626 124.483 122.820 0.062 0.000 1.933 4 A HA 0.165 4.485 4.320 0.001 0.000 0.218 4 A C 2.636 180.293 177.584 0.122 0.000 1.175 4 A CA 1.809 53.900 52.037 0.089 0.000 0.628 4 A CB -1.504 17.539 19.000 0.073 0.000 0.814 4 A HN 1.244 nan 8.150 nan 0.000 0.444 5 A N -0.076 122.794 122.820 0.084 0.000 1.877 5 A HA 0.171 4.491 4.320 0.001 0.000 0.216 5 A C 2.541 180.214 177.584 0.149 0.000 1.186 5 A CA 2.111 54.200 52.037 0.088 0.000 0.620 5 A CB -1.125 17.895 19.000 0.033 0.000 0.822 5 A HN 1.073 nan 8.150 nan 0.000 0.443 6 A N -0.135 122.748 122.820 0.105 0.000 1.883 6 A HA -0.220 4.100 4.320 0.001 0.000 0.217 6 A C 2.139 179.786 177.584 0.104 0.000 1.186 6 A CA 2.222 54.316 52.037 0.095 0.000 0.624 6 A CB -0.536 18.500 19.000 0.061 0.000 0.822 6 A HN 0.571 nan 8.150 nan 0.000 0.444 7 K N -1.557 118.906 120.400 0.105 0.000 2.063 7 K HA -0.189 4.132 4.320 0.001 0.000 0.208 7 K C 1.781 178.443 176.600 0.104 0.000 1.048 7 K CA 1.784 58.121 56.287 0.082 0.000 0.928 7 K CB -0.360 32.192 32.500 0.087 0.000 0.713 7 K HN 0.417 nan 8.250 nan 0.000 0.442 8 F N 2.051 122.043 119.950 0.070 0.000 2.134 8 F HA -0.167 4.360 4.527 0.001 0.000 0.299 8 F C 1.853 177.718 175.800 0.108 0.000 1.097 8 F CA 1.741 59.827 58.000 0.144 0.000 1.264 8 F CB -0.035 39.048 39.000 0.138 0.000 1.001 8 F HN 0.143 nan 8.300 nan 0.000 0.479 9 E N -0.059 120.299 120.200 0.264 0.000 2.058 9 E HA -0.287 4.063 4.350 0.001 0.000 0.194 9 E C 2.353 178.956 176.600 0.006 0.000 0.997 9 E CA 1.379 57.866 56.400 0.144 0.000 0.801 9 E CB -0.330 29.463 29.700 0.154 0.000 0.746 9 E HN 0.379 nan 8.360 nan 0.000 0.450 10 R N 0.936 121.431 120.500 -0.007 0.000 2.083 10 R HA -0.195 4.146 4.340 0.001 0.000 0.237 10 R C 2.172 178.401 176.300 -0.119 0.000 1.137 10 R CA 1.744 57.821 56.100 -0.039 0.000 0.951 10 R CB 0.033 30.317 30.300 -0.027 0.000 0.851 10 R HN 0.202 nan 8.270 nan 0.000 0.434 11 Q N -1.682 117.927 119.800 -0.318 0.000 2.269 11 Q HA -0.063 4.278 4.340 0.001 0.000 0.201 11 Q C 0.808 176.150 176.000 -1.097 0.000 0.946 11 Q CA 0.817 56.202 55.803 -0.696 0.000 0.877 11 Q CB 0.497 28.674 28.738 -0.934 0.000 0.963 11 Q HN 0.599 nan 8.270 nan 0.000 0.472 12 H N -2.222 116.520 119.070 -0.547 0.000 3.398 12 H HA 0.254 4.811 4.556 0.001 0.000 0.260 12 H C -0.056 175.109 175.328 -0.272 0.000 1.189 12 H CA -0.055 55.596 56.048 -0.662 0.000 1.145 12 H CB 0.980 30.132 29.762 -1.016 0.000 1.599 12 H HN 0.084 nan 8.280 nan 0.000 0.615 13 M N 1.343 120.936 119.600 -0.012 0.000 2.268 13 M HA 0.233 4.713 4.480 0.001 0.000 0.344 13 M C -0.533 175.826 176.300 0.099 0.000 1.106 13 M CA -0.381 54.964 55.300 0.075 0.000 1.010 13 M CB 1.787 34.450 32.600 0.105 0.000 1.649 13 M HN -0.043 nan 8.290 nan 0.000 0.443 14 D N 0.970 121.389 120.400 0.032 0.000 2.468 14 D HA 0.322 4.963 4.640 0.001 0.000 0.272 14 D C 0.024 176.367 176.300 0.073 0.000 1.221 14 D CA 0.004 54.006 54.000 0.005 0.000 0.860 14 D CB 0.743 41.510 40.800 -0.055 0.000 1.190 14 D HN 0.427 nan 8.370 nan 0.000 0.509 15 S N -0.280 115.465 115.700 0.075 0.000 2.561 15 S HA -0.095 4.376 4.470 0.001 0.000 0.225 15 S C 1.895 176.548 174.600 0.088 0.000 0.977 15 S CA 0.699 58.952 58.200 0.089 0.000 0.926 15 S CB 0.096 63.337 63.200 0.068 0.000 0.769 15 S HN 0.537 nan 8.310 nan 0.000 0.533 16 S N 1.358 117.108 115.700 0.084 0.000 2.527 16 S HA 0.020 4.490 4.470 0.001 0.000 0.222 16 S C 0.845 175.492 174.600 0.078 0.000 0.985 16 S CA 0.467 58.705 58.200 0.064 0.000 0.921 16 S CB -0.317 62.905 63.200 0.037 0.000 0.772 16 S HN 0.526 nan 8.310 nan 0.000 0.529 17 T N -1.339 113.295 114.554 0.134 0.000 2.903 17 T HA 0.584 4.935 4.350 0.001 0.000 0.299 17 T C 0.594 175.323 174.700 0.047 0.000 1.093 17 T CA -0.075 62.075 62.100 0.084 0.000 1.002 17 T CB 1.653 70.588 68.868 0.110 0.000 1.127 17 T HN 0.146 nan 8.240 nan 0.000 0.488 18 S N 0.673 116.312 115.700 -0.102 0.000 2.501 18 S HA 0.598 5.068 4.470 0.001 0.000 0.220 18 S C 0.823 175.165 174.600 -0.430 0.000 0.997 18 S CA 0.240 58.354 58.200 -0.143 0.000 0.919 18 S CB -0.386 62.761 63.200 -0.089 0.000 0.778 18 S HN 1.634 nan 8.310 nan 0.000 0.523 19 A N 0.099 122.497 122.820 -0.703 0.000 2.515 19 A HA 0.758 5.078 4.320 0.001 0.000 0.292 19 A C -0.897 176.218 177.584 -0.782 0.000 1.065 19 A CA -0.521 50.966 52.037 -0.917 0.000 0.641 19 A CB 0.055 18.801 19.000 -0.424 0.000 1.306 19 A HN 1.025 nan 8.150 nan 0.000 0.441 20 A N 0.354 122.745 122.820 -0.716 0.000 2.409 20 A HA 0.536 4.856 4.320 0.001 0.000 0.262 20 A C 1.203 178.644 177.584 -0.239 0.000 1.113 20 A CA 0.477 52.114 52.037 -0.667 0.000 0.790 20 A CB -0.102 18.493 19.000 -0.675 0.000 1.046 20 A HN 2.060 nan 8.150 nan 0.000 0.496 21 S N 0.951 116.609 115.700 -0.071 0.000 2.524 21 S HA 0.272 4.742 4.470 0.001 0.000 0.216 21 S C 0.616 175.216 174.600 -0.000 0.000 0.987 21 S CA 0.579 58.761 58.200 -0.030 0.000 0.909 21 S CB -0.503 62.699 63.200 0.002 0.000 0.781 21 S HN 1.825 nan 8.310 nan 0.000 0.521 22 S N 0.204 115.927 115.700 0.040 0.000 2.636 22 S HA 0.484 4.955 4.470 0.001 0.000 0.268 22 S C 0.665 175.308 174.600 0.071 0.000 1.159 22 S CA -0.045 58.180 58.200 0.042 0.000 0.815 22 S CB 0.788 64.012 63.200 0.040 0.000 1.130 22 S HN 0.433 nan 8.310 nan 0.000 0.471 23 S N 0.769 116.503 115.700 0.056 0.000 2.440 23 S HA -0.136 4.335 4.470 0.001 0.000 0.238 23 S C 1.046 175.702 174.600 0.095 0.000 1.010 23 S CA 1.287 59.528 58.200 0.069 0.000 0.972 23 S CB -0.928 62.300 63.200 0.046 0.000 0.774 23 S HN 0.676 nan 8.310 nan 0.000 0.501 24 N N 0.043 118.793 118.700 0.084 0.000 2.461 24 N HA 0.023 4.763 4.740 0.001 0.000 0.188 24 N C 1.034 176.588 175.510 0.073 0.000 1.134 24 N CA 0.429 53.522 53.050 0.071 0.000 0.878 24 N CB -0.275 38.232 38.487 0.033 0.000 0.972 24 N HN 0.615 nan 8.380 nan 0.000 0.456 25 Y N 1.448 121.740 120.300 -0.013 0.000 2.069 25 Y HA -0.370 4.181 4.550 0.001 0.000 0.278 25 Y C 2.504 178.363 175.900 -0.069 0.000 1.175 25 Y CA 1.611 59.681 58.100 -0.050 0.000 1.134 25 Y CB -0.615 37.822 38.460 -0.037 0.000 0.965 25 Y HN 0.069 nan 8.280 nan 0.000 0.498 26 c N 0.776 119.471 118.600 0.157 0.000 2.413 26 c HA -0.231 4.339 4.570 0.001 0.000 0.277 26 c C 2.582 176.639 174.090 -0.055 0.000 1.228 26 c CA 1.497 57.863 56.329 0.061 0.000 1.731 26 c CB -1.440 41.187 42.510 0.194 0.000 2.042 26 c HN 0.660 nan 8.230 nan 0.000 0.468 27 N N 0.518 119.260 118.700 0.071 0.000 2.061 27 N HA -0.183 4.558 4.740 0.001 0.000 0.193 27 N C 1.729 177.220 175.510 -0.033 0.000 1.030 27 N CA 1.604 54.712 53.050 0.096 0.000 0.856 27 N CB -0.550 37.995 38.487 0.097 0.000 1.023 27 N HN 0.660 nan 8.380 nan 0.000 0.424 28 Q N -0.610 119.119 119.800 -0.118 0.000 2.083 28 Q HA 0.116 4.457 4.340 0.001 0.000 0.198 28 Q C 2.033 177.876 176.000 -0.262 0.000 0.969 28 Q CA 0.867 56.566 55.803 -0.173 0.000 0.838 28 Q CB 0.034 28.652 28.738 -0.199 0.000 0.900 28 Q HN 0.260 nan 8.270 nan 0.000 0.436 29 M N -0.352 118.984 119.600 -0.440 0.000 2.175 29 M HA -0.094 4.386 4.480 0.001 0.000 0.264 29 M C 2.010 178.160 176.300 -0.250 0.000 1.063 29 M CA 1.293 56.259 55.300 -0.557 0.000 1.119 29 M CB -0.542 31.337 32.600 -1.201 0.000 1.377 29 M HN 0.335 nan 8.290 nan 0.000 0.415 30 M N -0.202 119.296 119.600 -0.170 0.000 2.117 30 M HA -0.198 4.282 4.480 0.001 0.000 0.262 30 M C 2.127 178.387 176.300 -0.065 0.000 1.065 30 M CA 1.585 56.810 55.300 -0.126 0.000 1.114 30 M CB -1.306 31.056 32.600 -0.397 0.000 1.361 30 M HN 0.214 nan 8.290 nan 0.000 0.408 31 K N 0.863 121.227 120.400 -0.061 0.000 2.001 31 K HA -0.113 4.207 4.320 0.001 0.000 0.208 31 K C 2.187 178.756 176.600 -0.052 0.000 1.048 31 K CA 2.028 58.294 56.287 -0.035 0.000 0.932 31 K CB -0.137 32.341 32.500 -0.036 0.000 0.715 31 K HN 0.317 nan 8.250 nan 0.000 0.437 32 S N 0.265 115.911 115.700 -0.090 0.000 2.382 32 S HA -0.086 4.385 4.470 0.001 0.000 0.228 32 S C 1.761 176.320 174.600 -0.069 0.000 1.027 32 S CA 0.588 58.734 58.200 -0.089 0.000 0.991 32 S CB -0.311 62.813 63.200 -0.128 0.000 0.823 32 S HN 0.239 nan 8.310 nan 0.000 0.469 33 R N 1.468 121.930 120.500 -0.063 0.000 2.323 33 R HA 0.217 4.557 4.340 0.001 0.000 0.198 33 R C 0.291 176.577 176.300 -0.025 0.000 0.988 33 R CA 0.443 56.527 56.100 -0.027 0.000 1.041 33 R CB -1.446 28.876 30.300 0.038 0.000 0.926 33 R HN 0.567 nan 8.270 nan 0.000 0.476 34 N N -0.197 118.490 118.700 -0.022 0.000 2.818 34 N HA -0.143 4.597 4.740 0.001 0.000 0.250 34 N C 0.046 175.554 175.510 -0.002 0.000 1.108 34 N CA 0.399 53.444 53.050 -0.007 0.000 0.745 34 N CB -1.412 37.072 38.487 -0.006 0.000 1.104 34 N HN 0.237 nan 8.380 nan 0.000 0.557 35 L N -1.014 120.201 121.223 -0.013 0.000 2.591 35 L HA 0.170 4.510 4.340 0.001 0.000 0.228 35 L C 1.572 178.469 176.870 0.045 0.000 1.133 35 L CA 1.250 56.078 54.840 -0.020 0.000 0.880 35 L CB -0.137 41.870 42.059 -0.088 0.000 1.033 35 L HN 0.424 nan 8.230 nan 0.000 0.450 36 T N -5.529 109.073 114.554 0.080 0.000 3.170 36 T HA 0.100 4.450 4.350 0.001 0.000 0.288 36 T C 1.327 176.157 174.700 0.218 0.000 0.992 36 T CA -0.442 61.758 62.100 0.167 0.000 0.909 36 T CB 0.386 69.356 68.868 0.171 0.000 1.133 36 T HN 0.061 nan 8.240 nan 0.000 0.530 37 K N 1.380 121.869 120.400 0.147 0.000 2.002 37 K HA -0.118 4.203 4.320 0.001 0.000 0.209 37 K C 1.236 177.978 176.600 0.237 0.000 1.048 37 K CA 1.952 58.330 56.287 0.152 0.000 0.930 37 K CB -0.013 32.533 32.500 0.078 0.000 0.714 37 K HN 0.258 nan 8.250 nan 0.000 0.438 38 D N -0.124 120.360 120.400 0.140 0.000 2.301 38 D HA -0.001 4.640 4.640 0.001 0.000 0.206 38 D C 0.413 176.576 176.300 -0.228 0.000 0.979 38 D CA 0.545 54.552 54.000 0.011 0.000 0.874 38 D CB 0.464 41.251 40.800 -0.021 0.000 0.968 38 D HN 0.340 nan 8.370 nan 0.000 0.510 39 R N -1.285 119.179 120.500 -0.061 0.000 2.741 39 R HA 0.335 4.675 4.340 0.001 0.000 0.276 39 R C -1.547 174.859 176.300 0.176 0.000 1.028 39 R CA -0.741 55.272 56.100 -0.144 0.000 0.865 39 R CB 0.290 30.493 30.300 -0.162 0.000 1.268 39 R HN -0.161 nan 8.270 nan 0.000 0.475 40 c N 1.942 120.668 118.600 0.210 0.000 2.442 40 c HA 0.291 4.861 4.570 0.001 0.000 0.362 40 c C 0.549 174.748 174.090 0.183 0.000 1.242 40 c CA -0.393 56.080 56.329 0.239 0.000 1.741 40 c CB -0.380 42.232 42.510 0.171 0.000 2.378 40 c HN 0.724 nan 8.230 nan 0.000 0.549 41 K N 4.956 125.474 120.400 0.197 0.000 2.412 41 K HA 0.101 4.422 4.320 0.001 0.000 0.281 41 K C -1.648 175.079 176.600 0.211 0.000 1.027 41 K CA -0.650 55.716 56.287 0.133 0.000 0.989 41 K CB 0.783 33.318 32.500 0.059 0.000 0.935 41 K HN 0.306 nan 8.250 nan 0.000 0.475 42 P HA -0.113 nan 4.420 nan 0.000 0.217 42 P C -0.375 177.043 177.300 0.196 0.000 1.151 42 P CA 0.524 63.716 63.100 0.154 0.000 0.828 42 P CB 0.113 31.862 31.700 0.082 0.000 0.788 43 V N -4.059 115.935 119.914 0.133 0.000 3.049 43 V HA 0.804 4.924 4.120 0.001 0.000 0.309 43 V C -1.423 174.657 176.094 -0.023 0.000 1.148 43 V CA -1.142 61.206 62.300 0.081 0.000 0.990 43 V CB 2.184 34.043 31.823 0.060 0.000 1.039 43 V HN -0.079 nan 8.190 nan 0.000 0.430 44 N N 0.544 119.178 118.700 -0.110 0.000 2.555 44 N HA 0.699 5.440 4.740 0.001 0.000 0.265 44 N C -1.357 173.927 175.510 -0.377 0.000 1.135 44 N CA -0.104 52.773 53.050 -0.289 0.000 0.925 44 N CB 2.686 40.901 38.487 -0.454 0.000 1.662 44 N HN 0.997 nan 8.380 nan 0.000 0.489 45 T N 2.117 116.333 114.554 -0.562 0.000 2.824 45 T HA 0.546 4.896 4.350 0.001 0.000 0.282 45 T C -1.082 173.182 174.700 -0.728 0.000 0.993 45 T CA -0.230 61.474 62.100 -0.661 0.000 0.967 45 T CB 0.292 68.474 68.868 -1.143 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.441 46 F N 1.627 121.399 119.950 -0.296 0.000 2.443 46 F HA 0.600 5.127 4.527 0.000 0.000 0.335 46 F C -0.006 175.576 175.800 -0.364 0.000 1.104 46 F CA -1.012 56.816 58.000 -0.287 0.000 1.013 46 F CB 1.593 40.489 39.000 -0.174 0.000 1.136 46 F HN 0.198 nan 8.300 nan 0.000 0.470 47 V N 3.208 123.053 119.914 -0.116 0.000 2.384 47 V HA 0.239 4.359 4.120 0.001 0.000 0.287 47 V C -0.197 175.798 176.094 -0.165 0.000 1.020 47 V CA -0.864 61.384 62.300 -0.086 0.000 0.850 47 V CB 1.047 32.925 31.823 0.093 0.000 0.987 47 V HN 0.626 nan 8.190 nan 0.000 0.436 48 H N 4.635 123.750 119.070 0.076 0.000 2.680 48 H HA 0.495 5.052 4.556 0.001 0.000 0.224 48 H C -0.222 175.134 175.328 0.046 0.000 1.866 48 H CA -0.085 55.990 56.048 0.045 0.000 1.302 48 H CB 0.250 30.007 29.762 -0.007 0.000 1.709 48 H HN 0.664 nan 8.280 nan 0.000 0.537 49 E N 0.480 120.757 120.200 0.129 0.000 2.449 49 E HA 0.184 4.534 4.350 0.001 0.000 0.278 49 E C -0.195 176.460 176.600 0.090 0.000 0.992 49 E CA -0.769 55.693 56.400 0.103 0.000 0.807 49 E CB 1.634 31.391 29.700 0.094 0.000 1.350 49 E HN 0.360 nan 8.360 nan 0.000 0.462 50 S N -0.031 115.714 115.700 0.074 0.000 2.579 50 S HA 0.198 4.669 4.470 0.001 0.000 0.275 50 S C 1.578 176.222 174.600 0.074 0.000 1.345 50 S CA -0.485 57.755 58.200 0.066 0.000 1.031 50 S CB 0.446 63.676 63.200 0.051 0.000 0.892 50 S HN 0.530 nan 8.310 nan 0.000 0.529 51 L N 1.631 122.897 121.223 0.072 0.000 1.989 51 L HA -0.169 4.171 4.340 0.001 0.000 0.211 51 L C 3.087 179.987 176.870 0.051 0.000 1.071 51 L CA 1.804 56.691 54.840 0.078 0.000 0.749 51 L CB -1.248 40.852 42.059 0.069 0.000 0.890 51 L HN 0.962 nan 8.230 nan 0.000 0.431 52 A N 0.054 122.897 122.820 0.038 0.000 1.884 52 A HA -0.304 4.017 4.320 0.001 0.000 0.219 52 A C 1.925 179.522 177.584 0.021 0.000 1.197 52 A CA 2.412 54.463 52.037 0.023 0.000 0.637 52 A CB -0.762 18.252 19.000 0.024 0.000 0.827 52 A HN 0.402 nan 8.150 nan 0.000 0.450 53 D N -0.710 119.710 120.400 0.034 0.000 2.149 53 D HA -0.087 4.554 4.640 0.001 0.000 0.198 53 D C 2.010 178.326 176.300 0.028 0.000 0.990 53 D CA 1.388 55.409 54.000 0.035 0.000 0.839 53 D CB -0.282 40.546 40.800 0.047 0.000 0.948 53 D HN 0.248 nan 8.370 nan 0.000 0.460 54 V N 0.343 120.283 119.914 0.043 0.000 2.346 54 V HA -0.177 3.943 4.120 0.001 0.000 0.244 54 V C 2.351 178.422 176.094 -0.038 0.000 1.037 54 V CA 1.299 63.626 62.300 0.045 0.000 1.029 54 V CB -0.476 31.433 31.823 0.144 0.000 0.663 54 V HN 0.144 nan 8.190 nan 0.000 0.454 55 Q N 0.058 119.831 119.800 -0.045 0.000 2.234 55 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 55 Q C 2.275 178.207 176.000 -0.113 0.000 0.980 55 Q CA 1.608 57.346 55.803 -0.107 0.000 0.869 55 Q CB -0.390 28.309 28.738 -0.065 0.000 0.912 55 Q HN 0.675 nan 8.270 nan 0.000 0.436 56 A N 0.109 122.887 122.820 -0.071 0.000 2.121 56 A HA -0.089 4.231 4.320 0.001 0.000 0.218 56 A C 2.166 179.678 177.584 -0.119 0.000 1.154 56 A CA 0.808 52.806 52.037 -0.066 0.000 0.679 56 A CB -0.289 18.700 19.000 -0.017 0.000 0.795 56 A HN 0.212 nan 8.150 nan 0.000 0.458 57 V N -0.986 118.844 119.914 -0.139 0.000 2.515 57 V HA -0.286 3.835 4.120 0.001 0.000 0.250 57 V C 2.316 178.244 176.094 -0.277 0.000 1.058 57 V CA 1.741 63.936 62.300 -0.176 0.000 1.064 57 V CB -1.117 30.634 31.823 -0.121 0.000 0.675 57 V HN 0.699 nan 8.190 nan 0.000 0.461 58 c N 0.889 119.270 118.600 -0.366 0.000 2.421 58 c HA -0.053 4.517 4.570 0.001 0.000 0.296 58 c C 2.442 176.080 174.090 -0.753 0.000 1.470 58 c CA 1.276 57.184 56.329 -0.701 0.000 1.779 58 c CB -1.678 40.503 42.510 -0.549 0.000 1.715 58 c HN 0.743 nan 8.230 nan 0.000 0.564 59 S N -1.914 113.555 115.700 -0.386 0.000 2.749 59 S HA 0.232 4.703 4.470 0.001 0.000 0.246 59 S C 0.253 174.791 174.600 -0.103 0.000 1.023 59 S CA -0.432 57.646 58.200 -0.202 0.000 1.012 59 S CB 0.075 63.224 63.200 -0.086 0.000 0.942 59 S HN 0.691 nan 8.310 nan 0.000 0.531 60 Q N 0.957 120.631 119.800 -0.211 0.000 2.997 60 Q HA 0.452 4.793 4.340 0.001 0.000 0.195 60 Q C -0.687 175.242 176.000 -0.119 0.000 1.138 60 Q CA -0.895 54.626 55.803 -0.470 0.000 0.552 60 Q CB 0.128 28.254 28.738 -1.021 0.000 4.881 60 Q HN 0.120 nan 8.270 nan 0.000 0.330 61 K N 2.158 122.416 120.400 -0.238 0.000 2.338 61 K HA 0.049 4.369 4.320 0.001 0.000 0.290 61 K C -0.615 176.008 176.600 0.038 0.000 1.069 61 K CA 0.321 56.639 56.287 0.052 0.000 0.941 61 K CB -0.292 32.251 32.500 0.073 0.000 1.023 61 K HN 0.400 nan 8.250 nan 0.000 0.477 62 N N 3.414 122.126 118.700 0.020 0.000 2.483 62 N HA 0.181 4.922 4.740 0.001 0.000 0.264 62 N C -0.762 174.613 175.510 -0.225 0.000 1.197 62 N CA -0.186 52.682 53.050 -0.304 0.000 0.927 62 N CB 0.509 38.881 38.487 -0.191 0.000 1.065 62 N HN 0.372 nan 8.380 nan 0.000 0.461 63 V N 0.357 120.090 119.914 -0.302 0.000 3.114 63 V HA 0.796 4.916 4.120 0.001 0.000 0.308 63 V C -0.454 175.526 176.094 -0.190 0.000 1.168 63 V CA -1.134 61.059 62.300 -0.179 0.000 1.015 63 V CB 1.104 32.849 31.823 -0.131 0.000 1.050 63 V HN 0.692 nan 8.190 nan 0.000 0.433 64 A N 1.560 124.306 122.820 -0.123 0.000 2.388 64 A HA 0.617 4.938 4.320 0.001 0.000 0.257 64 A C 0.502 178.035 177.584 -0.086 0.000 1.095 64 A CA -0.106 51.871 52.037 -0.100 0.000 0.791 64 A CB -0.056 18.904 19.000 -0.067 0.000 1.029 64 A HN 1.297 nan 8.150 nan 0.000 0.489 65 c N 1.650 120.206 118.600 -0.075 0.000 2.705 65 c HA 0.146 4.716 4.570 0.001 0.000 0.382 65 c C 2.116 176.192 174.090 -0.023 0.000 1.322 65 c CA -0.446 55.859 56.329 -0.041 0.000 2.290 65 c CB 0.009 42.503 42.510 -0.028 0.000 2.650 65 c HN 1.059 nan 8.230 nan 0.000 0.695 66 K N 1.732 122.134 120.400 0.003 0.000 2.044 66 K HA -0.194 4.126 4.320 0.001 0.000 0.210 66 K C 1.622 178.221 176.600 -0.001 0.000 1.049 66 K CA 2.128 58.421 56.287 0.009 0.000 0.927 66 K CB -0.247 32.275 32.500 0.036 0.000 0.713 66 K HN 0.791 nan 8.250 nan 0.000 0.443 67 N N -0.324 118.372 118.700 -0.007 0.000 2.521 67 N HA -0.040 4.701 4.740 0.001 0.000 0.188 67 N C 1.017 176.511 175.510 -0.025 0.000 1.146 67 N CA 1.247 54.285 53.050 -0.019 0.000 0.893 67 N CB 0.586 39.053 38.487 -0.035 0.000 0.975 67 N HN 0.347 nan 8.380 nan 0.000 0.451 68 G N -0.550 108.233 108.800 -0.028 0.000 2.279 68 G HA2 -0.289 3.671 3.960 0.001 0.000 0.223 68 G HA3 -0.289 3.671 3.960 0.001 0.000 0.223 68 G C -0.119 174.758 174.900 -0.038 0.000 1.015 68 G CA 0.045 45.127 45.100 -0.031 0.000 0.621 68 G HN 0.491 nan 8.290 nan 0.000 0.506 69 Q N 0.163 119.938 119.800 -0.042 0.000 2.394 69 Q HA 0.326 4.667 4.340 0.001 0.000 0.303 69 Q C 0.915 176.880 176.000 -0.058 0.000 1.117 69 Q CA 1.249 57.026 55.803 -0.044 0.000 0.966 69 Q CB 0.441 29.150 28.738 -0.047 0.000 1.275 69 Q HN 0.204 nan 8.270 nan 0.000 0.429 70 T N 0.621 115.142 114.554 -0.055 0.000 3.085 70 T HA 0.031 4.381 4.350 0.001 0.000 0.264 70 T C 0.297 174.930 174.700 -0.111 0.000 1.019 70 T CA -0.127 61.923 62.100 -0.083 0.000 0.910 70 T CB 0.039 68.876 68.868 -0.050 0.000 1.059 70 T HN 0.568 nan 8.240 nan 0.000 0.542 71 N N 0.530 119.192 118.700 -0.063 0.000 2.376 71 N HA 0.140 4.880 4.740 0.001 0.000 0.249 71 N C -0.293 175.155 175.510 -0.102 0.000 1.140 71 N CA -0.308 52.749 53.050 0.011 0.000 0.870 71 N CB -0.890 37.688 38.487 0.151 0.000 1.124 71 N HN 0.176 nan 8.380 nan 0.000 0.505 72 c N 0.516 118.922 118.600 -0.323 0.000 2.365 72 c HA 0.605 5.175 4.570 0.001 0.000 0.349 72 c C -0.718 172.976 174.090 -0.660 0.000 1.191 72 c CA -0.307 55.851 56.329 -0.284 0.000 2.114 72 c CB -0.201 42.210 42.510 -0.166 0.000 2.367 72 c HN 0.451 nan 8.230 nan 0.000 0.530 73 Y N 0.587 120.818 120.300 -0.116 0.000 2.470 73 Y HA 0.459 5.009 4.550 0.001 0.000 0.341 73 Y C -0.115 175.690 175.900 -0.159 0.000 1.021 73 Y CA -0.503 57.521 58.100 -0.128 0.000 1.025 73 Y CB 1.181 39.557 38.460 -0.140 0.000 1.266 73 Y HN 0.607 nan 8.280 nan 0.000 0.448 74 Q N 1.938 121.718 119.800 -0.033 0.000 2.256 74 Q HA 0.530 4.870 4.340 0.001 0.000 0.257 74 Q C -0.566 175.377 176.000 -0.096 0.000 0.936 74 Q CA -0.851 54.915 55.803 -0.062 0.000 0.903 74 Q CB 1.290 29.989 28.738 -0.065 0.000 1.263 74 Q HN 0.792 nan 8.270 nan 0.000 0.440 75 S N 3.057 118.743 115.700 -0.024 0.000 2.549 75 S HA 0.071 4.541 4.470 0.001 0.000 0.279 75 S C 0.402 175.097 174.600 0.158 0.000 1.321 75 S CA -0.393 57.802 58.200 -0.008 0.000 1.054 75 S CB 0.367 63.600 63.200 0.055 0.000 0.899 75 S HN 0.663 nan 8.310 nan 0.000 0.497 76 Y N 2.402 122.792 120.300 0.150 0.000 2.224 76 Y HA 0.008 4.559 4.550 0.001 0.000 0.289 76 Y C 1.841 177.879 175.900 0.230 0.000 1.146 76 Y CA 0.842 59.032 58.100 0.150 0.000 1.182 76 Y CB -0.803 37.710 38.460 0.088 0.000 0.983 76 Y HN 0.898 nan 8.280 nan 0.000 0.524 77 S N -1.040 114.839 115.700 0.299 0.000 2.648 77 S HA 0.524 4.995 4.470 0.001 0.000 0.305 77 S C 0.033 174.529 174.600 -0.173 0.000 1.094 77 S CA -0.521 57.741 58.200 0.104 0.000 0.983 77 S CB 1.786 65.037 63.200 0.087 0.000 1.101 77 S HN 0.211 nan 8.310 nan 0.000 0.514 78 T N 0.117 114.439 114.554 -0.385 0.000 2.860 78 T HA 0.562 4.913 4.350 0.001 0.000 0.299 78 T C 0.015 174.630 174.700 -0.141 0.000 1.045 78 T CA -0.514 61.325 62.100 -0.435 0.000 1.071 78 T CB -0.093 68.563 68.868 -0.353 0.000 0.985 78 T HN 0.716 nan 8.240 nan 0.000 0.537 79 M N 1.318 120.872 119.600 -0.077 0.000 2.550 79 M HA 0.378 4.858 4.480 0.001 0.000 0.292 79 M C -0.149 176.176 176.300 0.041 0.000 1.221 79 M CA -0.892 54.415 55.300 0.013 0.000 0.873 79 M CB 2.708 35.341 32.600 0.055 0.000 1.727 79 M HN 0.751 nan 8.290 nan 0.000 0.459 80 S N 3.163 118.907 115.700 0.073 0.000 2.474 80 S HA 0.663 5.133 4.470 0.001 0.000 0.276 80 S C -0.697 174.023 174.600 0.200 0.000 1.227 80 S CA -0.612 57.650 58.200 0.103 0.000 1.050 80 S CB -0.228 63.018 63.200 0.077 0.000 0.939 80 S HN 0.551 nan 8.310 nan 0.000 0.490 81 I N 1.658 122.332 120.570 0.173 0.000 2.969 81 I HA 0.693 4.863 4.170 0.001 0.000 0.307 81 I C -0.841 175.362 176.117 0.144 0.000 1.149 81 I CA -0.786 60.603 61.300 0.149 0.000 1.008 81 I CB 2.460 40.506 38.000 0.077 0.000 1.232 81 I HN 0.338 nan 8.210 nan 0.000 0.435 82 T N 1.983 116.599 114.554 0.103 0.000 2.812 82 T HA 0.386 4.736 4.350 0.001 0.000 0.282 82 T C -1.077 173.664 174.700 0.068 0.000 0.990 82 T CA -0.343 61.811 62.100 0.091 0.000 0.960 82 T CB 1.161 70.080 68.868 0.085 0.000 0.948 82 T HN 0.515 nan 8.240 nan 0.000 0.438 83 D N 1.611 122.040 120.400 0.048 0.000 2.177 83 D HA 0.459 5.099 4.640 0.001 0.000 0.247 83 D C -0.533 175.814 176.300 0.078 0.000 1.063 83 D CA -0.327 53.684 54.000 0.019 0.000 0.867 83 D CB 1.190 42.003 40.800 0.021 0.000 1.168 83 D HN 0.493 nan 8.370 nan 0.000 0.445 84 c N 2.484 121.122 118.600 0.064 0.000 2.345 84 c HA 0.646 5.217 4.570 0.001 0.000 0.323 84 c C 0.310 174.519 174.090 0.199 0.000 1.276 84 c CA -0.790 55.615 56.329 0.126 0.000 1.543 84 c CB 0.544 43.053 42.510 -0.001 0.000 2.211 84 c HN 0.519 nan 8.230 nan 0.000 0.493 85 R N 1.736 122.409 120.500 0.288 0.000 2.575 85 R HA 0.381 4.721 4.340 0.001 0.000 0.293 85 R C -0.405 176.022 176.300 0.212 0.000 0.983 85 R CA -0.274 55.972 56.100 0.244 0.000 0.887 85 R CB 0.971 31.344 30.300 0.122 0.000 1.184 85 R HN 0.865 nan 8.270 nan 0.000 0.445 86 E N 1.679 121.924 120.200 0.075 0.000 2.442 86 E HA -0.013 4.337 4.350 0.001 0.000 0.262 86 E C -0.712 175.793 176.600 -0.159 0.000 1.004 86 E CA 0.432 56.649 56.400 -0.305 0.000 0.928 86 E CB 0.846 30.401 29.700 -0.241 0.000 0.937 86 E HN 0.504 nan 8.360 nan 0.000 0.446 87 T N 1.871 116.301 114.554 -0.206 0.000 2.881 87 T HA 0.327 4.677 4.350 0.001 0.000 0.278 87 T C 1.159 175.809 174.700 -0.084 0.000 0.982 87 T CA 0.069 62.111 62.100 -0.098 0.000 0.989 87 T CB 1.087 69.906 68.868 -0.081 0.000 1.058 87 T HN 0.621 nan 8.240 nan 0.000 0.529 88 G N 0.704 109.477 108.800 -0.046 0.000 2.498 88 G HA2 -0.091 3.869 3.960 0.001 0.000 0.219 88 G HA3 -0.091 3.869 3.960 0.001 0.000 0.219 88 G C 1.434 176.311 174.900 -0.038 0.000 1.119 88 G CA 0.560 45.639 45.100 -0.034 0.000 0.766 88 G HN 0.625 nan 8.290 nan 0.000 0.552 89 S N -0.437 115.235 115.700 -0.046 0.000 2.556 89 S HA 0.234 4.704 4.470 0.001 0.000 0.216 89 S C 1.220 175.787 174.600 -0.055 0.000 0.970 89 S CA -0.297 57.879 58.200 -0.041 0.000 0.912 89 S CB 0.183 63.364 63.200 -0.032 0.000 0.790 89 S HN 0.301 nan 8.310 nan 0.000 0.504 90 S N 2.689 118.338 115.700 -0.087 0.000 2.546 90 S HA 0.172 4.643 4.470 0.001 0.000 0.290 90 S C -0.268 174.298 174.600 -0.058 0.000 1.290 90 S CA 0.174 58.306 58.200 -0.114 0.000 1.069 90 S CB 0.139 63.209 63.200 -0.216 0.000 0.846 90 S HN 0.349 nan 8.310 nan 0.000 0.495 91 K N 4.678 125.057 120.400 -0.035 0.000 2.651 91 K HA 0.082 4.403 4.320 0.001 0.000 0.259 91 K C -1.491 175.125 176.600 0.026 0.000 1.017 91 K CA -0.637 55.656 56.287 0.011 0.000 0.897 91 K CB 0.725 33.228 32.500 0.005 0.000 1.262 91 K HN 0.739 nan 8.250 nan 0.000 0.460 92 Y N 6.163 126.451 120.300 -0.020 0.000 2.895 92 Y HA -0.042 4.508 4.550 0.001 0.000 0.334 92 Y C -1.355 174.543 175.900 -0.004 0.000 1.261 92 Y CA -0.217 57.879 58.100 -0.006 0.000 1.560 92 Y CB 0.864 39.324 38.460 -0.000 0.000 1.253 92 Y HN 0.513 nan 8.280 nan 0.000 0.582 93 P HA -0.009 nan 4.420 nan 0.000 0.255 93 P C -0.685 176.361 177.300 -0.424 0.000 1.248 93 P CA 0.496 62.967 63.100 -1.048 0.000 0.807 93 P CB 0.347 31.459 31.700 -0.980 0.000 1.150 94 N N 0.837 119.403 118.700 -0.224 0.000 3.124 94 N HA 0.075 4.815 4.740 0.001 0.000 0.284 94 N C -0.107 175.360 175.510 -0.072 0.000 1.209 94 N CA -0.017 52.964 53.050 -0.115 0.000 1.149 94 N CB -0.446 37.990 38.487 -0.083 0.000 1.434 94 N HN 0.140 nan 8.380 nan 0.000 0.529 95 c N 1.144 119.720 118.600 -0.040 0.000 2.653 95 c HA 0.543 5.114 4.570 0.001 0.000 0.421 95 c C 1.109 175.159 174.090 -0.067 0.000 1.334 95 c CA -0.672 55.644 56.329 -0.023 0.000 1.885 95 c CB -0.653 41.957 42.510 0.167 0.000 2.645 95 c HN 0.596 nan 8.230 nan 0.000 0.601 96 A N 2.931 125.573 122.820 -0.296 0.000 2.414 96 A HA 0.868 5.188 4.320 0.001 0.000 0.306 96 A C -1.479 175.770 177.584 -0.559 0.000 1.054 96 A CA -0.380 51.523 52.037 -0.223 0.000 0.724 96 A CB 0.851 19.780 19.000 -0.118 0.000 1.267 96 A HN 0.796 nan 8.150 nan 0.000 0.418 97 Y N 0.195 120.512 120.300 0.029 0.000 2.553 97 Y HA 0.539 5.089 4.550 0.001 0.000 0.347 97 Y C 0.119 176.046 175.900 0.045 0.000 1.019 97 Y CA -0.728 57.396 58.100 0.041 0.000 1.032 97 Y CB 2.247 40.743 38.460 0.059 0.000 1.284 97 Y HN 0.703 nan 8.280 nan 0.000 0.466 98 K N 1.180 121.694 120.400 0.190 0.000 2.201 98 K HA 0.445 4.765 4.320 0.001 0.000 0.278 98 K C -0.992 175.707 176.600 0.165 0.000 1.027 98 K CA -0.285 56.085 56.287 0.137 0.000 0.909 98 K CB 0.726 33.278 32.500 0.087 0.000 1.062 98 K HN 0.716 nan 8.250 nan 0.000 0.465 99 T N 3.307 117.946 114.554 0.141 0.000 2.744 99 T HA 0.229 4.580 4.350 0.001 0.000 0.291 99 T C -0.773 173.976 174.700 0.082 0.000 0.957 99 T CA -0.344 61.837 62.100 0.135 0.000 1.002 99 T CB 1.197 70.153 68.868 0.148 0.000 0.919 99 T HN 0.532 nan 8.240 nan 0.000 0.468 100 T N 3.632 118.227 114.554 0.068 0.000 2.841 100 T HA 0.477 4.828 4.350 0.001 0.000 0.285 100 T C -0.582 174.129 174.700 0.018 0.000 0.991 100 T CA -0.790 61.333 62.100 0.038 0.000 0.966 100 T CB 1.887 70.780 68.868 0.043 0.000 0.962 100 T HN 0.469 nan 8.240 nan 0.000 0.438 101 Q N 1.956 121.751 119.800 -0.008 0.000 2.274 101 Q HA 0.813 5.153 4.340 0.001 0.000 0.260 101 Q C -1.164 174.830 176.000 -0.010 0.000 0.974 101 Q CA -0.475 55.309 55.803 -0.031 0.000 0.876 101 Q CB 1.456 30.141 28.738 -0.089 0.000 1.297 101 Q HN 0.946 nan 8.270 nan 0.000 0.446 102 A N 3.347 126.169 122.820 0.004 0.000 2.564 102 A HA 0.706 5.027 4.320 0.001 0.000 0.291 102 A C -1.663 175.932 177.584 0.018 0.000 1.102 102 A CA -1.005 51.040 52.037 0.012 0.000 0.660 102 A CB 1.337 20.353 19.000 0.026 0.000 1.283 102 A HN 0.809 nan 8.150 nan 0.000 0.430 103 N N 0.609 119.316 118.700 0.011 0.000 2.518 103 N HA 0.564 5.305 4.740 0.001 0.000 0.254 103 N C -1.073 174.431 175.510 -0.010 0.000 0.979 103 N CA -0.435 52.614 53.050 -0.002 0.000 0.930 103 N CB 1.579 40.054 38.487 -0.020 0.000 1.152 103 N HN 0.531 nan 8.380 nan 0.000 0.505 104 K N 0.675 121.071 120.400 -0.007 0.000 2.509 104 K HA 0.376 4.697 4.320 0.001 0.000 0.266 104 K C -1.126 175.451 176.600 -0.039 0.000 0.987 104 K CA -0.920 55.369 56.287 0.004 0.000 0.868 104 K CB 1.573 34.127 32.500 0.090 0.000 1.421 104 K HN 0.471 nan 8.250 nan 0.000 0.444 105 H N 0.958 120.063 119.070 0.058 0.000 2.732 105 H HA 0.188 4.744 4.556 0.001 0.000 0.351 105 H C 0.070 175.418 175.328 0.033 0.000 1.090 105 H CA -0.022 56.051 56.048 0.042 0.000 1.431 105 H CB 0.312 30.091 29.762 0.029 0.000 1.447 105 H HN 0.370 nan 8.280 nan 0.000 0.582 106 I N 0.313 120.949 120.570 0.110 0.000 2.607 106 I HA 0.527 4.697 4.170 0.001 0.000 0.305 106 I C -0.735 175.293 176.117 -0.148 0.000 0.995 106 I CA -0.846 60.439 61.300 -0.025 0.000 1.148 106 I CB 1.682 39.704 38.000 0.036 0.000 1.323 106 I HN 0.388 nan 8.210 nan 0.000 0.461 107 I N 5.823 126.170 120.570 -0.371 0.000 2.418 107 I HA 0.514 4.684 4.170 0.001 0.000 0.287 107 I C -0.389 175.443 176.117 -0.474 0.000 1.008 107 I CA -0.932 60.182 61.300 -0.311 0.000 1.104 107 I CB 1.960 39.824 38.000 -0.226 0.000 1.264 107 I HN 0.568 nan 8.210 nan 0.000 0.438 108 V N 2.595 122.346 119.914 -0.272 0.000 3.001 108 V HA 0.937 5.058 4.120 0.001 0.000 0.314 108 V C -0.188 175.861 176.094 -0.076 0.000 1.099 108 V CA -0.784 61.376 62.300 -0.234 0.000 0.989 108 V CB 1.784 33.470 31.823 -0.228 0.000 1.040 108 V HN 0.744 nan 8.190 nan 0.000 0.434 109 A N 1.445 124.257 122.820 -0.014 0.000 2.292 109 A HA 0.784 5.104 4.320 0.001 0.000 0.319 109 A C -0.126 177.396 177.584 -0.103 0.000 1.206 109 A CA -0.370 51.682 52.037 0.025 0.000 0.835 109 A CB 0.460 19.521 19.000 0.102 0.000 1.164 109 A HN 1.162 nan 8.150 nan 0.000 0.505 110 c N 1.412 119.914 118.600 -0.162 0.000 2.454 110 c HA 0.887 5.457 4.570 0.001 0.000 0.336 110 c C 0.150 173.963 174.090 -0.461 0.000 1.189 110 c CA -0.526 55.482 56.329 -0.536 0.000 1.877 110 c CB 0.848 42.688 42.510 -1.117 0.000 2.348 110 c HN 0.957 nan 8.230 nan 0.000 0.508 111 E N -0.232 119.730 120.200 -0.396 0.000 2.423 111 E HA 0.583 4.933 4.350 0.001 0.000 0.280 111 E C -0.194 176.446 176.600 0.068 0.000 1.030 111 E CA -0.204 56.188 56.400 -0.014 0.000 0.812 111 E CB 2.139 31.852 29.700 0.022 0.000 1.313 111 E HN 1.331 nan 8.360 nan 0.000 0.456 112 G N 1.784 110.700 108.800 0.193 0.000 2.698 112 G HA2 -0.208 3.752 3.960 0.001 0.000 0.225 112 G HA3 -0.208 3.752 3.960 0.001 0.000 0.225 112 G C -0.944 174.052 174.900 0.159 0.000 1.345 112 G CA -0.226 44.953 45.100 0.131 0.000 0.871 112 G HN 0.592 nan 8.290 nan 0.000 0.540 113 N N 0.823 119.573 118.700 0.083 0.000 2.533 113 N HA 0.495 5.236 4.740 0.001 0.000 0.289 113 N C -2.430 173.104 175.510 0.040 0.000 1.103 113 N CA -1.005 52.082 53.050 0.062 0.000 0.877 113 N CB 1.503 40.009 38.487 0.032 0.000 1.419 113 N HN 0.545 nan 8.380 nan 0.000 0.517 114 P HA 0.052 nan 4.420 nan 0.000 0.267 114 P C -1.000 176.353 177.300 0.088 0.000 1.200 114 P CA 0.045 63.176 63.100 0.050 0.000 0.772 114 P CB 0.276 31.990 31.700 0.024 0.000 0.855 115 Y N 3.244 123.505 120.300 -0.065 0.000 2.585 115 Y HA 0.361 4.912 4.550 0.001 0.000 0.354 115 Y C 0.137 175.965 175.900 -0.120 0.000 1.024 115 Y CA -0.572 57.477 58.100 -0.084 0.000 1.321 115 Y CB -0.238 38.162 38.460 -0.101 0.000 1.151 115 Y HN 0.222 nan 8.280 nan 0.000 0.525 116 V N 4.033 123.797 119.914 -0.249 0.000 3.126 116 V HA 0.763 4.883 4.120 0.001 0.000 0.314 116 V C -2.887 172.940 176.094 -0.445 0.000 1.138 116 V CA -3.430 58.682 62.300 -0.313 0.000 1.034 116 V CB 1.864 33.580 31.823 -0.178 0.000 1.075 116 V HN 0.478 nan 8.190 nan 0.000 0.442 117 P HA 0.229 nan 4.420 nan 0.000 0.264 117 P C 0.431 177.291 177.300 -0.733 0.000 1.193 117 P CA 0.444 63.069 63.100 -0.792 0.000 0.763 117 P CB 0.822 31.736 31.700 -1.310 0.000 0.810 118 V N -0.143 119.574 119.914 -0.329 0.000 3.451 118 V HA 0.371 4.491 4.120 0.001 0.000 0.288 118 V C 0.049 176.347 176.094 0.341 0.000 1.502 118 V CA 0.248 62.560 62.300 0.020 0.000 1.026 118 V CB -0.786 31.045 31.823 0.013 0.000 0.840 118 V HN 0.587 nan 8.190 nan 0.000 0.437 119 H N -0.323 118.864 119.070 0.194 0.000 3.038 119 H HA 0.601 5.158 4.556 0.001 0.000 0.362 119 H C -2.001 173.475 175.328 0.247 0.000 1.167 119 H CA -0.853 55.355 56.048 0.267 0.000 1.197 119 H CB 2.020 31.847 29.762 0.109 0.000 1.840 119 H HN 0.121 nan 8.280 nan 0.000 0.540 120 F N 4.170 123.760 119.950 -0.599 0.000 2.405 120 F HA 0.234 4.761 4.527 0.001 0.000 0.355 120 F C 0.390 175.635 175.800 -0.925 0.000 1.121 120 F CA -0.200 57.387 58.000 -0.687 0.000 1.112 120 F CB 1.159 39.478 39.000 -1.134 0.000 1.126 120 F HN 0.789 nan 8.300 nan 0.000 0.481 121 D N 3.434 123.314 120.400 -0.867 0.000 2.324 121 D HA 0.419 5.060 4.640 0.001 0.000 0.212 121 D C -0.335 175.842 176.300 -0.205 0.000 0.984 121 D CA 1.085 54.860 54.000 -0.376 0.000 0.885 121 D CB 0.519 41.242 40.800 -0.128 0.000 0.996 121 D HN 0.639 nan 8.370 nan 0.000 0.505 122 A N -1.120 121.449 122.820 -0.418 0.000 2.481 122 A HA 0.525 4.846 4.320 0.001 0.000 0.295 122 A C -1.368 176.169 177.584 -0.077 0.000 0.986 122 A CA -0.323 51.681 52.037 -0.056 0.000 0.617 122 A CB 0.310 19.278 19.000 -0.054 0.000 1.364 122 A HN 0.152 nan 8.150 nan 0.000 0.452 123 S N -0.598 115.178 115.700 0.126 0.000 2.542 123 S HA 0.925 5.396 4.470 0.001 0.000 0.293 123 S C -0.141 174.519 174.600 0.101 0.000 1.089 123 S CA -0.031 58.258 58.200 0.148 0.000 0.961 123 S CB 1.260 64.604 63.200 0.241 0.000 1.062 123 S HN 2.329 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.984 119.914 0.117 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.362 62.300 0.103 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556