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 1ut2_1_I DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEEC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCNARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPMD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GTIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.229 174.900 -1.118 0.000 0.946 0 G CA 0.000 44.663 45.100 -0.728 0.000 0.502 1 S N -1.541 113.507 115.700 -1.087 0.000 2.671 1 S HA 0.763 5.233 4.470 0.000 0.000 0.299 1 S C -1.511 172.768 174.600 -0.534 0.000 1.116 1 S CA -0.570 57.237 58.200 -0.656 0.000 0.912 1 S CB 1.283 64.317 63.200 -0.276 0.000 1.130 1 S HN 0.955 nan 8.310 nan 0.000 0.501 2 F N 2.070 121.913 119.950 -0.177 0.000 2.408 2 F HA 0.544 5.071 4.527 0.000 0.000 0.344 2 F C -0.045 175.668 175.800 -0.145 0.000 1.112 2 F CA -0.108 57.888 58.000 -0.007 0.000 1.096 2 F CB 1.164 40.276 39.000 0.187 0.000 1.129 2 F HN 0.355 nan 8.300 nan 0.000 0.486 3 T N 8.016 121.886 114.554 -1.139 0.000 2.770 3 T HA 0.314 4.664 4.350 0.000 0.000 0.297 3 T C -2.663 171.165 174.700 -1.454 0.000 0.997 3 T CA -1.377 60.048 62.100 -1.125 0.000 0.949 3 T CB 1.088 69.239 68.868 -1.194 0.000 0.941 3 T HN 0.331 nan 8.240 nan 0.000 0.457 4 P HA 0.236 nan 4.420 nan 0.000 0.270 4 P C -0.426 176.685 177.300 -0.314 0.000 1.242 4 P CA -0.000 62.842 63.100 -0.430 0.000 0.768 4 P CB 0.487 32.153 31.700 -0.056 0.000 0.820 5 S N 2.795 118.369 115.700 -0.211 0.000 2.680 5 S HA 0.606 5.076 4.470 0.000 0.000 0.140 5 S C -0.428 174.200 174.600 0.047 0.000 1.357 5 S CA 0.028 58.188 58.200 -0.066 0.000 1.201 5 S CB -0.670 62.505 63.200 -0.041 0.000 1.547 5 S HN 0.632 nan 8.310 nan 0.000 0.411 6 G N 1.307 110.148 108.800 0.067 0.000 2.321 6 G HA2 0.442 4.402 3.960 0.000 0.000 0.296 6 G HA3 0.442 4.402 3.960 0.000 0.000 0.296 6 G C -0.574 174.378 174.900 0.087 0.000 1.287 6 G CA 0.117 45.274 45.100 0.095 0.000 0.846 6 G HN 0.845 nan 8.290 nan 0.000 0.508 7 T N -1.992 112.612 114.554 0.084 0.000 2.902 7 T HA 0.663 5.013 4.350 0.000 0.000 0.280 7 T C -0.063 174.680 174.700 0.073 0.000 0.992 7 T CA -0.248 61.892 62.100 0.067 0.000 1.015 7 T CB 1.690 70.589 68.868 0.052 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.408 115.995 114.554 0.054 0.000 2.749 8 T HA 0.622 4.972 4.350 0.000 0.000 0.287 8 T C 0.526 175.242 174.700 0.027 0.000 0.970 8 T CA -0.563 61.563 62.100 0.044 0.000 0.980 8 T CB 0.841 69.731 68.868 0.037 0.000 0.924 8 T HN 0.948 nan 8.240 nan 0.000 0.456 9 G N 1.344 110.155 108.800 0.019 0.000 2.461 9 G HA2 0.621 4.581 3.960 0.000 0.000 0.329 9 G HA3 0.621 4.581 3.960 0.000 0.000 0.329 9 G C -0.832 174.060 174.900 -0.013 0.000 1.170 9 G CA -0.417 44.685 45.100 0.003 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.067 114.476 114.554 -0.018 0.000 2.971 10 T HA 0.543 4.893 4.350 0.000 0.000 0.304 10 T C -0.649 174.032 174.700 -0.030 0.000 1.038 10 T CA -0.274 61.812 62.100 -0.024 0.000 1.007 10 T CB 1.397 70.258 68.868 -0.012 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.170 119.700 114.554 -0.039 0.000 2.801 11 T HA 0.435 4.785 4.350 0.000 0.000 0.306 11 T C -0.374 174.316 174.700 -0.016 0.000 1.020 11 T CA -0.654 61.421 62.100 -0.043 0.000 0.948 11 T CB 0.433 69.257 68.868 -0.073 0.000 0.962 11 T HN 0.333 nan 8.240 nan 0.000 0.465 12 K N 2.658 123.054 120.400 -0.007 0.000 2.206 12 K HA 0.711 5.031 4.320 0.000 0.000 0.264 12 K C -0.955 175.658 176.600 0.022 0.000 0.967 12 K CA -0.796 55.501 56.287 0.016 0.000 0.844 12 K CB 1.676 34.183 32.500 0.011 0.000 1.099 12 K HN 0.309 nan 8.250 nan 0.000 0.441 13 L N 1.145 122.403 121.223 0.059 0.000 2.401 13 L HA 0.500 4.840 4.340 0.000 0.000 0.266 13 L C -1.217 175.725 176.870 0.121 0.000 0.991 13 L CA -0.003 54.872 54.840 0.058 0.000 0.818 13 L CB 2.639 44.713 42.059 0.025 0.000 1.321 13 L HN 0.569 nan 8.230 nan 0.000 0.413 14 T N 3.715 118.321 114.554 0.087 0.000 2.963 14 T HA 0.417 4.767 4.350 0.000 0.000 0.343 14 T C -0.534 174.224 174.700 0.097 0.000 1.146 14 T CA -0.347 61.819 62.100 0.111 0.000 1.016 14 T CB 0.718 69.622 68.868 0.060 0.000 1.046 14 T HN 0.352 nan 8.240 nan 0.000 0.496 15 V N 4.933 124.939 119.914 0.154 0.000 2.585 15 V HA 0.404 4.524 4.120 0.000 0.000 0.296 15 V C 1.025 177.166 176.094 0.078 0.000 1.035 15 V CA -0.163 62.184 62.300 0.078 0.000 1.084 15 V CB 0.251 32.104 31.823 0.050 0.000 0.953 15 V HN 1.033 nan 8.190 nan 0.000 0.483 16 T N 1.242 115.820 114.554 0.039 0.000 2.742 16 T HA 0.667 5.017 4.350 0.000 0.000 0.282 16 T C -0.434 174.278 174.700 0.020 0.000 1.025 16 T CA -0.877 61.242 62.100 0.032 0.000 1.020 16 T CB 1.932 70.814 68.868 0.023 0.000 1.317 16 T HN 0.504 nan 8.240 nan 0.000 0.538 17 E N -0.190 120.020 120.200 0.017 0.000 2.385 17 E HA 0.319 4.669 4.350 0.000 0.000 0.254 17 E C 1.091 177.695 176.600 0.007 0.000 1.228 17 E CA -0.362 56.045 56.400 0.011 0.000 0.956 17 E CB 0.574 30.281 29.700 0.011 0.000 1.116 17 E HN 0.765 nan 8.360 nan 0.000 0.507 18 E N -0.097 120.106 120.200 0.005 0.000 2.118 18 E HA -0.134 4.216 4.350 0.000 0.000 0.195 18 E C 0.148 176.750 176.600 0.003 0.000 0.992 18 E CA 0.558 56.959 56.400 0.003 0.000 0.804 18 E CB -0.189 29.512 29.700 0.002 0.000 0.741 18 E HN 0.354 nan 8.360 nan 0.000 0.458 19 C N 2.952 122.255 119.300 0.004 0.000 2.252 19 C HA 0.328 4.788 4.460 0.000 0.000 0.342 19 C C -0.147 174.847 174.990 0.006 0.000 1.110 19 C CA -0.528 58.493 59.018 0.004 0.000 1.581 19 C CB -1.737 26.006 27.740 0.004 0.000 2.087 19 C HN 0.329 nan 8.230 nan 0.000 0.500 20 Q N 4.797 124.600 119.800 0.005 0.000 2.325 20 Q HA 0.604 4.944 4.340 0.000 0.000 0.262 20 Q C -1.676 174.328 176.000 0.005 0.000 0.968 20 Q CA -0.558 55.249 55.803 0.007 0.000 0.877 20 Q CB 1.632 30.374 28.738 0.007 0.000 1.253 20 Q HN 0.541 nan 8.270 nan 0.000 0.448 21 V N 5.393 125.310 119.914 0.006 0.000 2.293 21 V HA 0.322 4.442 4.120 0.000 0.000 0.275 21 V C -0.257 175.841 176.094 0.005 0.000 1.021 21 V CA -0.701 61.602 62.300 0.005 0.000 0.815 21 V CB 0.838 32.664 31.823 0.004 0.000 1.025 21 V HN 0.774 nan 8.190 nan 0.000 0.448 22 R N 4.042 124.544 120.500 0.004 0.000 2.220 22 R HA 0.415 4.755 4.340 0.000 0.000 0.340 22 R C -0.766 175.536 176.300 0.003 0.000 1.076 22 R CA -0.492 55.611 56.100 0.004 0.000 0.920 22 R CB 0.782 31.084 30.300 0.004 0.000 1.062 22 R HN 0.412 nan 8.270 nan 0.000 0.469 23 V N 3.697 123.613 119.914 0.003 0.000 2.372 23 V HA 0.480 4.600 4.120 0.000 0.000 0.261 23 V C 1.031 177.126 176.094 0.002 0.000 1.055 23 V CA 0.445 62.746 62.300 0.002 0.000 0.930 23 V CB 0.195 32.019 31.823 0.002 0.000 1.031 23 V HN 1.115 nan 8.190 nan 0.000 0.479 24 G N 4.758 113.558 108.800 0.001 0.000 2.297 24 G HA2 0.062 4.022 3.960 0.000 0.000 0.209 24 G HA3 0.062 4.022 3.960 0.000 0.000 0.209 24 G C -0.286 174.614 174.900 -0.000 0.000 1.267 24 G CA 0.201 45.302 45.100 0.000 0.000 1.127 24 G HN 0.755 nan 8.290 nan 0.000 0.498 25 D N -1.986 118.414 120.400 -0.001 0.000 2.601 25 D HA 0.138 4.778 4.640 0.000 0.000 0.350 25 D C 1.704 178.003 176.300 -0.002 0.000 1.386 25 D CA 0.055 54.054 54.000 -0.001 0.000 0.929 25 D CB -0.122 40.677 40.800 -0.002 0.000 1.456 25 D HN 0.271 nan 8.370 nan 0.000 0.430 26 L N 0.814 122.036 121.223 -0.002 0.000 2.375 26 L HA 0.350 4.690 4.340 0.000 0.000 0.215 26 L C 0.643 177.511 176.870 -0.002 0.000 1.108 26 L CA 1.232 56.070 54.840 -0.002 0.000 0.830 26 L CB -0.776 41.282 42.059 -0.002 0.000 0.959 26 L HN 0.173 nan 8.230 nan 0.000 0.457 27 T N -2.664 111.890 114.554 -0.001 0.000 2.887 27 T HA 0.570 4.920 4.350 0.000 0.000 0.288 27 T C -0.120 174.579 174.700 -0.000 0.000 1.021 27 T CA -0.660 61.441 62.100 0.001 0.000 1.000 27 T CB 2.595 71.466 68.868 0.006 0.000 1.034 27 T HN -0.274 nan 8.240 nan 0.000 0.467 28 V N 1.584 121.497 119.914 -0.002 0.000 2.686 28 V HA 0.609 4.729 4.120 0.000 0.000 0.295 28 V C 0.322 176.418 176.094 0.003 0.000 1.055 28 V CA -0.028 62.269 62.300 -0.006 0.000 1.050 28 V CB 0.857 32.671 31.823 -0.016 0.000 0.984 28 V HN 1.244 nan 8.190 nan 0.000 0.482 29 A N 5.877 128.698 122.820 0.001 0.000 2.449 29 A HA 0.853 5.174 4.320 0.000 0.000 0.302 29 A C -0.769 176.815 177.584 -0.001 0.000 1.048 29 A CA -0.794 51.247 52.037 0.007 0.000 0.708 29 A CB 1.611 20.617 19.000 0.010 0.000 1.274 29 A HN 0.745 nan 8.150 nan 0.000 0.410 30 K N 0.453 120.851 120.400 -0.002 0.000 2.469 30 K HA 0.626 4.946 4.320 0.000 0.000 0.254 30 K C -0.460 176.134 176.600 -0.010 0.000 0.939 30 K CA -0.414 55.866 56.287 -0.012 0.000 0.812 30 K CB 2.124 34.608 32.500 -0.027 0.000 1.301 30 K HN 0.861 nan 8.250 nan 0.000 0.433 31 T N -0.187 114.361 114.554 -0.010 0.000 2.889 31 T HA 0.241 4.591 4.350 0.000 0.000 0.291 31 T C 0.927 175.617 174.700 -0.016 0.000 0.995 31 T CA -0.590 61.505 62.100 -0.007 0.000 1.092 31 T CB 1.160 70.026 68.868 -0.003 0.000 0.954 31 T HN 0.628 nan 8.240 nan 0.000 0.506 32 R N 2.225 122.715 120.500 -0.016 0.000 2.204 32 R HA -0.085 4.255 4.340 0.000 0.000 0.253 32 R C 2.555 178.843 176.300 -0.020 0.000 1.172 32 R CA 1.546 57.632 56.100 -0.025 0.000 0.994 32 R CB -0.992 29.299 30.300 -0.015 0.000 0.874 32 R HN 0.844 nan 8.270 nan 0.000 0.462 33 G N 1.168 109.961 108.800 -0.012 0.000 2.408 33 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 33 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 33 G C 1.162 176.056 174.900 -0.010 0.000 1.150 33 G CA 0.290 45.384 45.100 -0.009 0.000 0.776 33 G HN 0.401 nan 8.290 nan 0.000 0.542 34 Q N -0.143 119.649 119.800 -0.012 0.000 2.472 34 Q HA 0.225 4.565 4.340 0.000 0.000 0.208 34 Q C 1.266 177.258 176.000 -0.014 0.000 0.958 34 Q CA -0.023 55.774 55.803 -0.010 0.000 0.932 34 Q CB -0.019 28.713 28.738 -0.010 0.000 1.007 34 Q HN 0.380 nan 8.270 nan 0.000 0.508 35 L N 2.894 124.103 121.223 -0.023 0.000 2.930 35 L HA 0.060 4.400 4.340 0.000 0.000 0.250 35 L C 0.902 177.764 176.870 -0.014 0.000 1.320 35 L CA -0.257 54.565 54.840 -0.029 0.000 1.163 35 L CB -1.137 40.889 42.059 -0.055 0.000 1.542 35 L HN 0.209 nan 8.230 nan 0.000 0.428 36 T N -4.341 110.211 114.554 -0.004 0.000 2.754 36 T HA 0.091 4.441 4.350 0.000 0.000 0.286 36 T C 0.146 174.852 174.700 0.010 0.000 0.997 36 T CA -0.813 61.288 62.100 0.001 0.000 0.982 36 T CB 1.529 70.398 68.868 0.002 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.008 120.397 120.400 0.008 0.000 2.414 37 D HA 0.388 5.028 4.640 0.000 0.000 0.242 37 D C 1.220 177.530 176.300 0.017 0.000 1.129 37 D CA 1.272 55.279 54.000 0.012 0.000 0.885 37 D CB 0.138 40.938 40.800 -0.000 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.041 124.879 122.820 0.031 0.000 3.661 38 A HA -0.184 4.136 4.320 0.000 0.000 0.269 38 A C 1.008 178.663 177.584 0.118 0.000 1.056 38 A CA 1.120 53.174 52.037 0.029 0.000 1.159 38 A CB -2.402 16.575 19.000 -0.038 0.000 1.105 38 A HN 1.318 nan 8.150 nan 0.000 0.907 39 A N 0.769 123.646 122.820 0.095 0.000 2.545 39 A HA 0.479 4.799 4.320 0.000 0.000 0.253 39 A C -1.498 176.171 177.584 0.143 0.000 1.074 39 A CA 0.161 52.254 52.037 0.094 0.000 0.760 39 A CB -0.260 18.763 19.000 0.038 0.000 1.005 39 A HN 0.543 nan 8.150 nan 0.000 0.506 40 P HA 0.243 nan 4.420 nan 0.000 0.287 40 P C 0.128 177.370 177.300 -0.097 0.000 1.281 40 P CA -0.278 62.830 63.100 0.013 0.000 0.781 40 P CB 0.995 32.738 31.700 0.071 0.000 0.903 41 I N 2.542 122.999 120.570 -0.188 0.000 6.622 41 I HA 0.306 4.476 4.170 0.000 0.000 0.221 41 I C 1.725 177.750 176.117 -0.154 0.000 0.836 41 I CA 0.089 61.305 61.300 -0.139 0.000 1.756 41 I CB -1.398 36.523 38.000 -0.133 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.264 109.971 108.800 -0.155 0.000 2.583 42 G HA2 0.667 4.627 3.960 0.000 0.000 0.280 42 G HA3 0.667 4.627 3.960 0.000 0.000 0.280 42 G C -2.744 172.046 174.900 -0.184 0.000 1.376 42 G CA -0.735 44.284 45.100 -0.135 0.000 1.043 42 G HN 0.350 nan 8.290 nan 0.000 0.538 43 P HA 0.496 nan 4.420 nan 0.000 0.345 43 P C -1.626 175.616 177.300 -0.096 0.000 1.403 43 P CA -0.608 62.410 63.100 -0.137 0.000 1.348 43 P CB 3.018 34.656 31.700 -0.103 0.000 2.287 44 V N 0.667 120.528 119.914 -0.089 0.000 2.444 44 V HA 0.396 4.516 4.120 0.000 0.000 0.294 44 V C 0.309 176.395 176.094 -0.013 0.000 1.022 44 V CA -0.341 61.926 62.300 -0.055 0.000 0.850 44 V CB 1.541 33.320 31.823 -0.074 0.000 0.992 44 V HN 0.495 nan 8.190 nan 0.000 0.426 45 T N 4.279 118.830 114.554 -0.005 0.000 2.869 45 T HA 0.527 4.877 4.350 0.000 0.000 0.295 45 T C -0.139 174.583 174.700 0.037 0.000 0.987 45 T CA -0.239 61.862 62.100 0.002 0.000 1.109 45 T CB 1.439 70.297 68.868 -0.016 0.000 0.932 45 T HN 0.409 nan 8.240 nan 0.000 0.518 46 V N 3.468 123.409 119.914 0.044 0.000 2.487 46 V HA 0.469 4.589 4.120 0.000 0.000 0.298 46 V C -0.448 175.655 176.094 0.016 0.000 1.028 46 V CA -0.739 61.639 62.300 0.131 0.000 0.860 46 V CB 1.781 33.867 31.823 0.439 0.000 0.991 46 V HN 0.740 nan 8.190 nan 0.000 0.427 47 Q N 3.554 123.395 119.800 0.067 0.000 2.558 47 Q HA 0.670 5.010 4.340 0.000 0.000 0.252 47 Q C -0.449 175.606 176.000 0.092 0.000 1.015 47 Q CA -0.111 55.707 55.803 0.025 0.000 0.720 47 Q CB 1.488 30.229 28.738 0.006 0.000 1.215 47 Q HN 0.949 nan 8.270 nan 0.000 0.500 48 A N 4.086 126.986 122.820 0.133 0.000 2.301 48 A HA 0.784 5.104 4.320 0.000 0.000 0.298 48 A C -1.038 176.608 177.584 0.104 0.000 1.185 48 A CA -0.276 51.862 52.037 0.169 0.000 0.830 48 A CB 0.379 19.538 19.000 0.265 0.000 1.112 48 A HN 0.695 nan 8.150 nan 0.000 0.508 49 L N 1.395 122.671 121.223 0.089 0.000 2.422 49 L HA 0.670 5.010 4.340 0.000 0.000 0.264 49 L C 1.072 177.971 176.870 0.048 0.000 0.984 49 L CA -0.118 54.755 54.840 0.056 0.000 0.819 49 L CB 2.135 44.218 42.059 0.040 0.000 1.330 49 L HN 1.178 nan 8.230 nan 0.000 0.410 50 G N 0.921 109.737 108.800 0.027 0.000 2.153 50 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 50 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 50 G C 0.239 175.131 174.900 -0.013 0.000 0.994 50 G CA 0.299 45.402 45.100 0.005 0.000 0.698 50 G HN 0.646 nan 8.290 nan 0.000 0.521 51 C N 0.476 119.783 119.300 0.011 0.000 2.361 51 C HA 0.349 4.809 4.460 0.000 0.000 0.336 51 C C 1.640 176.628 174.990 -0.004 0.000 1.406 51 C CA -0.295 58.721 59.018 -0.004 0.000 1.763 51 C CB -1.533 26.245 27.740 0.062 0.000 2.761 51 C HN 0.544 nan 8.230 nan 0.000 0.566 52 N N 1.173 119.863 118.700 -0.018 0.000 2.467 52 N HA 0.099 4.839 4.740 0.000 0.000 0.184 52 N C 1.261 176.753 175.510 -0.029 0.000 1.106 52 N CA 0.728 53.771 53.050 -0.012 0.000 0.892 52 N CB 0.163 38.644 38.487 -0.009 0.000 0.969 52 N HN 0.629 nan 8.380 nan 0.000 0.454 53 A N -0.376 122.410 122.820 -0.058 0.000 2.585 53 A HA 0.316 4.636 4.320 0.000 0.000 0.266 53 A C 0.401 177.928 177.584 -0.094 0.000 1.178 53 A CA -0.296 51.699 52.037 -0.070 0.000 0.966 53 A CB 0.632 19.584 19.000 -0.079 0.000 1.170 53 A HN -0.049 nan 8.150 nan 0.000 0.558 54 R N -0.333 120.108 120.500 -0.098 0.000 2.912 54 R HA 0.502 4.842 4.340 0.000 0.000 0.262 54 R C -1.106 175.189 176.300 -0.007 0.000 1.057 54 R CA -0.605 55.435 56.100 -0.100 0.000 0.981 54 R CB 1.027 31.162 30.300 -0.276 0.000 1.201 54 R HN 0.314 nan 8.270 nan 0.000 0.484 55 Q N 1.066 120.903 119.800 0.061 0.000 2.368 55 Q HA 0.270 4.610 4.340 0.000 0.000 0.256 55 Q C -0.407 175.678 176.000 0.143 0.000 0.980 55 Q CA -0.507 55.339 55.803 0.072 0.000 0.887 55 Q CB 1.845 30.654 28.738 0.119 0.000 1.221 55 Q HN 0.253 nan 8.270 nan 0.000 0.458 56 V N 2.131 122.089 119.914 0.074 0.000 2.694 56 V HA 0.264 4.384 4.120 0.000 0.000 0.306 56 V C 0.254 176.484 176.094 0.226 0.000 1.054 56 V CA 0.360 62.771 62.300 0.185 0.000 1.161 56 V CB 0.394 32.350 31.823 0.222 0.000 0.916 56 V HN 0.839 nan 8.190 nan 0.000 0.490 57 A N 5.519 128.597 122.820 0.431 0.000 2.587 57 A HA 0.873 5.193 4.320 0.000 0.000 0.293 57 A C -1.670 176.245 177.584 0.552 0.000 1.087 57 A CA -0.611 51.753 52.037 0.545 0.000 0.692 57 A CB 1.566 20.957 19.000 0.652 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.035 122.496 121.223 0.396 0.000 2.362 58 L HA 0.652 4.992 4.340 0.000 0.000 0.275 58 L C -0.158 176.637 176.870 -0.124 0.000 0.998 58 L CA -0.396 54.548 54.840 0.173 0.000 0.820 58 L CB 1.657 43.809 42.059 0.155 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 K N 2.365 122.536 120.400 -0.381 0.000 2.358 59 K HA 0.850 5.170 4.320 0.000 0.000 0.260 59 K C -0.728 175.731 176.600 -0.235 0.000 0.956 59 K CA -0.325 55.640 56.287 -0.537 0.000 0.834 59 K CB 1.595 33.367 32.500 -1.213 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.636 126.385 122.820 -0.118 0.000 2.316 60 A HA 0.315 4.635 4.320 0.000 0.000 0.284 60 A C -0.652 176.913 177.584 -0.032 0.000 1.115 60 A CA -0.580 51.437 52.037 -0.033 0.000 0.812 60 A CB 0.301 19.386 19.000 0.141 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.792 121.179 120.400 -0.021 0.000 2.419 61 D HA 0.155 4.795 4.640 0.000 0.000 0.236 61 D C 1.591 177.896 176.300 0.009 0.000 1.165 61 D CA 1.208 55.205 54.000 -0.006 0.000 0.882 61 D CB 0.605 41.405 40.800 0.000 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.930 113.640 114.554 0.027 0.000 2.849 62 T HA -0.197 4.153 4.350 0.000 0.000 0.270 62 T C 0.745 175.491 174.700 0.076 0.000 1.066 62 T CA 1.099 63.232 62.100 0.056 0.000 1.130 62 T CB -0.146 68.758 68.868 0.059 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.529 120.965 120.400 0.060 0.000 2.370 63 D HA 0.082 4.722 4.640 0.000 0.000 0.230 63 D C 0.739 177.049 176.300 0.017 0.000 1.143 63 D CA -0.186 53.877 54.000 0.105 0.000 0.834 63 D CB -0.249 40.612 40.800 0.101 0.000 0.944 63 D HN 0.249 nan 8.370 nan 0.000 0.504 64 N N -0.456 118.128 118.700 -0.192 0.000 2.143 64 N HA 0.148 4.888 4.740 0.000 0.000 0.222 64 N C -0.981 174.016 175.510 -0.855 0.000 1.264 64 N CA -0.196 52.540 53.050 -0.522 0.000 0.897 64 N CB 1.288 39.680 38.487 -0.158 0.000 1.092 64 N HN 0.155 nan 8.380 nan 0.000 0.516 65 F N 0.667 120.145 119.950 -0.787 0.000 2.643 65 F HA 0.513 5.040 4.527 0.000 0.000 0.314 65 F C -1.372 174.398 175.800 -0.049 0.000 1.096 65 F CA -0.562 57.127 58.000 -0.518 0.000 0.953 65 F CB 2.105 40.897 39.000 -0.347 0.000 1.345 65 F HN -0.264 nan 8.300 nan 0.000 0.468 66 E N 2.281 122.159 120.200 -0.538 0.000 2.597 66 E HA 0.192 4.542 4.350 0.000 0.000 0.310 66 E C -1.465 174.910 176.600 -0.374 0.000 0.970 66 E CA -0.508 55.818 56.400 -0.123 0.000 0.819 66 E CB 1.371 31.232 29.700 0.269 0.000 1.267 66 E HN 0.574 nan 8.360 nan 0.000 0.411 67 Q N 1.145 120.849 119.800 -0.161 0.000 2.416 67 Q HA -0.230 4.110 4.340 0.000 0.000 0.319 67 Q C 0.479 176.339 176.000 -0.232 0.000 1.318 67 Q CA 1.815 57.550 55.803 -0.114 0.000 0.915 67 Q CB -1.727 26.964 28.738 -0.078 0.000 1.184 67 Q HN 1.045 nan 8.270 nan 0.000 0.444 68 G N -0.893 107.695 108.800 -0.354 0.000 2.176 68 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 68 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 68 G C -0.124 174.387 174.900 -0.648 0.000 1.024 68 G CA 0.452 45.417 45.100 -0.225 0.000 0.755 68 G HN 0.218 nan 8.290 nan 0.000 0.507 69 K N -0.551 119.077 120.400 -1.286 0.000 2.426 69 K HA 0.557 4.877 4.320 0.000 0.000 0.254 69 K C -0.592 175.583 176.600 -0.710 0.000 0.936 69 K CA -0.662 55.245 56.287 -0.632 0.000 0.801 69 K CB 1.388 33.786 32.500 -0.170 0.000 1.139 69 K HN 0.082 nan 8.250 nan 0.000 0.424 70 F N 3.419 123.339 119.950 -0.051 0.000 2.397 70 F HA 0.509 5.036 4.527 0.000 0.000 0.331 70 F C 0.261 176.098 175.800 0.062 0.000 1.090 70 F CA -0.578 57.405 58.000 -0.028 0.000 1.065 70 F CB 0.847 39.865 39.000 0.031 0.000 1.184 70 F HN 0.410 nan 8.300 nan 0.000 0.499 71 F N 0.418 120.470 119.950 0.170 0.000 2.703 71 F HA 0.610 5.137 4.527 0.000 0.000 0.308 71 F C -2.229 173.558 175.800 -0.021 0.000 1.126 71 F CA -1.629 56.338 58.000 -0.055 0.000 0.959 71 F CB 0.309 39.032 39.000 -0.461 0.000 1.297 71 F HN 0.123 nan 8.300 nan 0.000 0.441 72 L N 3.139 124.487 121.223 0.207 0.000 2.371 72 L HA 0.534 4.874 4.340 0.000 0.000 0.272 72 L C -0.296 176.786 176.870 0.354 0.000 1.124 72 L CA -0.303 54.657 54.840 0.200 0.000 0.816 72 L CB 1.048 43.205 42.059 0.163 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.346 122.074 120.570 0.264 0.000 2.412 73 I HA 0.347 4.517 4.170 0.000 0.000 0.296 73 I C 0.358 176.470 176.117 -0.009 0.000 0.987 73 I CA 0.319 61.740 61.300 0.202 0.000 1.180 73 I CB 1.779 39.880 38.000 0.169 0.000 1.340 73 I HN 0.576 nan 8.210 nan 0.000 0.455 74 S N 3.528 119.096 115.700 -0.221 0.000 2.593 74 S HA 0.089 4.559 4.470 0.000 0.000 0.269 74 S C 0.810 175.240 174.600 -0.283 0.000 1.334 74 S CA -0.277 57.559 58.200 -0.607 0.000 1.015 74 S CB 0.460 63.269 63.200 -0.651 0.000 0.912 74 S HN 0.664 nan 8.310 nan 0.000 0.541 75 D N 1.604 121.840 120.400 -0.273 0.000 2.354 75 D HA -0.117 4.523 4.640 0.000 0.000 0.216 75 D C 1.415 177.653 176.300 -0.104 0.000 0.970 75 D CA 1.144 55.058 54.000 -0.143 0.000 0.905 75 D CB -0.359 40.369 40.800 -0.120 0.000 0.903 75 D HN 0.809 nan 8.370 nan 0.000 0.508 76 N N -0.658 117.969 118.700 -0.122 0.000 2.280 76 N HA -0.050 4.690 4.740 0.000 0.000 0.192 76 N C -0.371 175.107 175.510 -0.053 0.000 1.109 76 N CA -0.198 52.806 53.050 -0.077 0.000 0.855 76 N CB -0.096 38.346 38.487 -0.076 0.000 0.974 76 N HN -0.205 nan 8.380 nan 0.000 0.482 77 N N 0.006 118.674 118.700 -0.052 0.000 2.714 77 N HA -0.213 4.527 4.740 0.000 0.000 0.253 77 N C 0.309 175.809 175.510 -0.016 0.000 1.024 77 N CA 0.626 53.667 53.050 -0.014 0.000 0.726 77 N CB -0.554 37.934 38.487 0.002 0.000 0.908 77 N HN 0.529 nan 8.380 nan 0.000 0.542 78 R N -0.917 119.562 120.500 -0.035 0.000 3.578 78 R HA 0.160 4.500 4.340 0.000 0.000 0.131 78 R C -1.073 175.203 176.300 -0.041 0.000 0.722 78 R CA 0.020 56.099 56.100 -0.034 0.000 1.328 78 R CB 0.548 30.830 30.300 -0.030 0.000 1.650 78 R HN 0.102 nan 8.270 nan 0.000 0.485 79 D N 2.491 122.875 120.400 -0.028 0.000 2.304 79 D HA 0.219 4.859 4.640 0.000 0.000 0.250 79 D C -0.826 175.537 176.300 0.105 0.000 1.107 79 D CA 0.296 54.323 54.000 0.047 0.000 0.885 79 D CB 1.526 42.399 40.800 0.122 0.000 1.192 79 D HN 0.186 nan 8.370 nan 0.000 0.436 80 K N 0.730 121.136 120.400 0.011 0.000 2.422 80 K HA 0.609 4.929 4.320 0.000 0.000 0.251 80 K C -1.149 175.325 176.600 -0.210 0.000 0.933 80 K CA -1.104 55.112 56.287 -0.118 0.000 0.798 80 K CB 2.099 34.177 32.500 -0.702 0.000 1.238 80 K HN 0.121 nan 8.250 nan 0.000 0.428 81 L N 2.995 124.135 121.223 -0.139 0.000 2.295 81 L HA 0.382 4.722 4.340 0.000 0.000 0.281 81 L C -1.501 175.320 176.870 -0.081 0.000 1.018 81 L CA -0.396 54.341 54.840 -0.172 0.000 0.841 81 L CB 0.248 42.141 42.059 -0.276 0.000 1.218 81 L HN 0.532 nan 8.230 nan 0.000 0.424 82 Y N 4.721 125.064 120.300 0.072 0.000 2.465 82 Y HA 0.419 4.969 4.550 0.000 0.000 0.331 82 Y C 0.637 176.590 175.900 0.088 0.000 1.102 82 Y CA 0.174 58.351 58.100 0.129 0.000 1.358 82 Y CB 0.690 39.184 38.460 0.057 0.000 1.213 82 Y HN 0.506 nan 8.280 nan 0.000 0.525 83 V N 0.558 120.618 119.914 0.242 0.000 3.074 83 V HA 0.620 4.740 4.120 0.000 0.000 0.314 83 V C -0.843 175.340 176.094 0.148 0.000 1.117 83 V CA -1.213 61.172 62.300 0.143 0.000 1.014 83 V CB 2.411 34.266 31.823 0.053 0.000 1.057 83 V HN 0.657 nan 8.190 nan 0.000 0.438 84 N N 1.372 120.135 118.700 0.105 0.000 2.372 84 N HA 0.630 5.370 4.740 0.000 0.000 0.291 84 N C -1.312 174.182 175.510 -0.028 0.000 1.024 84 N CA -0.285 52.811 53.050 0.077 0.000 0.873 84 N CB 1.899 40.440 38.487 0.091 0.000 1.206 84 N HN 0.590 nan 8.380 nan 0.000 0.486 85 I N 2.056 122.494 120.570 -0.219 0.000 2.392 85 I HA 0.445 4.615 4.170 0.000 0.000 0.295 85 I C 0.499 176.307 176.117 -0.515 0.000 0.985 85 I CA -0.428 60.546 61.300 -0.544 0.000 1.221 85 I CB 0.611 37.934 38.000 -1.129 0.000 1.366 85 I HN 0.491 nan 8.210 nan 0.000 0.467 86 R N 7.421 127.714 120.500 -0.345 0.000 2.736 86 R HA 0.397 4.737 4.340 0.000 0.000 0.250 86 R C -3.437 172.812 176.300 -0.085 0.000 1.098 86 R CA -1.131 54.886 56.100 -0.139 0.000 0.978 86 R CB 2.211 32.514 30.300 0.005 0.000 1.263 86 R HN 0.252 nan 8.270 nan 0.000 0.460 87 P HA 0.134 nan 4.420 nan 0.000 0.271 87 P C 0.525 177.892 177.300 0.112 0.000 1.218 87 P CA -0.490 62.595 63.100 -0.024 0.000 0.780 87 P CB 0.615 32.256 31.700 -0.099 0.000 0.901 88 M N 0.111 119.815 119.600 0.172 0.000 2.659 88 M HA 0.079 4.559 4.480 0.000 0.000 0.243 88 M C 0.462 176.867 176.300 0.175 0.000 1.111 88 M CA 0.518 55.913 55.300 0.157 0.000 1.070 88 M CB -1.577 31.105 32.600 0.136 0.000 1.525 88 M HN 0.370 nan 8.290 nan 0.000 0.517 89 D N 0.104 120.651 120.400 0.245 0.000 2.469 89 D HA 0.187 4.827 4.640 0.000 0.000 0.278 89 D C 0.823 177.236 176.300 0.187 0.000 1.231 89 D CA -0.058 54.107 54.000 0.275 0.000 1.075 89 D CB 0.828 41.916 40.800 0.479 0.000 1.121 89 D HN 0.105 nan 8.370 nan 0.000 0.571 90 N N -1.170 117.638 118.700 0.181 0.000 2.205 90 N HA 0.067 4.807 4.740 0.000 0.000 0.201 90 N C -0.508 175.074 175.510 0.120 0.000 1.128 90 N CA -0.168 52.956 53.050 0.123 0.000 0.867 90 N CB 0.440 38.987 38.487 0.099 0.000 0.996 90 N HN 0.216 nan 8.380 nan 0.000 0.503 91 S N 0.857 116.653 115.700 0.161 0.000 2.569 91 S HA 0.338 4.808 4.470 0.000 0.000 0.274 91 S C 0.175 174.859 174.600 0.140 0.000 1.353 91 S CA -0.646 57.617 58.200 0.105 0.000 1.023 91 S CB 1.477 64.708 63.200 0.051 0.000 0.876 91 S HN 0.187 nan 8.310 nan 0.000 0.540 92 A N 1.025 123.845 122.820 0.000 0.000 2.330 92 A HA 0.713 5.033 4.320 0.000 0.000 0.327 92 A C -1.167 176.300 177.584 -0.195 0.000 1.155 92 A CA -0.801 51.237 52.037 0.002 0.000 0.803 92 A CB 0.403 19.363 19.000 -0.066 0.000 1.208 92 A HN 0.767 nan 8.150 nan 0.000 0.477 93 W N -0.234 120.832 121.300 -0.390 0.000 2.992 93 W HA 0.702 5.362 4.660 0.000 0.000 0.342 93 W C -0.110 176.001 176.519 -0.680 0.000 1.176 93 W CA -0.164 56.739 57.345 -0.736 0.000 1.118 93 W CB 1.954 30.588 29.460 -1.377 0.000 1.457 93 W HN 0.575 nan 8.180 nan 0.000 0.573 94 T N 0.931 115.020 114.554 -0.775 0.000 2.893 94 T HA 0.573 4.923 4.350 0.000 0.000 0.291 94 T C -0.901 173.461 174.700 -0.564 0.000 1.028 94 T CA -0.578 61.096 62.100 -0.710 0.000 0.995 94 T CB 1.442 69.658 68.868 -1.086 0.000 1.051 94 T HN 0.208 nan 8.240 nan 0.000 0.470 95 T N 2.822 117.294 114.554 -0.136 0.000 2.756 95 T HA 0.455 4.805 4.350 0.000 0.000 0.290 95 T C -0.883 173.818 174.700 0.002 0.000 0.985 95 T CA -0.647 61.517 62.100 0.106 0.000 0.955 95 T CB 0.747 69.819 68.868 0.339 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.392 123.761 120.400 -0.052 0.000 2.375 96 D HA 0.208 4.848 4.640 0.000 0.000 0.259 96 D C -0.329 175.926 176.300 -0.075 0.000 1.235 96 D CA -0.556 53.436 54.000 -0.014 0.000 0.924 96 D CB 0.109 40.899 40.800 -0.018 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.323 120.974 118.700 -0.082 0.000 2.614 97 N HA -0.196 4.544 4.740 0.000 0.000 0.276 97 N C 1.043 176.065 175.510 -0.814 0.000 1.119 97 N CA 1.451 54.377 53.050 -0.207 0.000 0.742 97 N CB -0.632 37.881 38.487 0.044 0.000 0.900 97 N HN 0.751 nan 8.380 nan 0.000 0.549 98 G N -1.753 105.543 108.800 -2.506 0.000 2.184 98 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 98 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 98 G C 0.132 174.760 174.900 -0.454 0.000 0.975 98 G CA 0.428 44.567 45.100 -1.601 0.000 0.642 98 G HN 0.626 nan 8.290 nan 0.000 0.536 99 V N 0.369 120.098 119.914 -0.308 0.000 2.513 99 V HA 0.714 4.834 4.120 0.000 0.000 0.299 99 V C -0.518 175.695 176.094 0.199 0.000 1.035 99 V CA -0.735 61.554 62.300 -0.019 0.000 0.889 99 V CB 1.768 33.620 31.823 0.048 0.000 0.988 99 V HN 0.329 nan 8.190 nan 0.000 0.440 100 F N 7.460 127.460 119.950 0.084 0.000 2.443 100 F HA 0.622 5.149 4.527 0.000 0.000 0.369 100 F C -0.526 175.464 175.800 0.316 0.000 1.090 100 F CA -1.145 56.917 58.000 0.104 0.000 1.129 100 F CB 0.567 39.554 39.000 -0.021 0.000 1.367 100 F HN 0.551 nan 8.300 nan 0.000 0.465 101 Y N 2.118 122.315 120.300 -0.171 0.000 2.528 101 Y HA 0.609 5.159 4.550 0.000 0.000 0.335 101 Y C -0.450 175.046 175.900 -0.674 0.000 1.093 101 Y CA -1.614 56.339 58.100 -0.245 0.000 1.134 101 Y CB 0.810 39.097 38.460 -0.288 0.000 1.253 101 Y HN 0.308 nan 8.280 nan 0.000 0.478 102 K N 1.751 121.556 120.400 -0.990 0.000 2.298 102 K HA 0.160 4.480 4.320 0.000 0.000 0.280 102 K C 0.208 176.458 176.600 -0.583 0.000 1.032 102 K CA -0.023 55.387 56.287 -1.460 0.000 0.958 102 K CB 0.486 32.044 32.500 -1.570 0.000 0.978 102 K HN 0.992 nan 8.250 nan 0.000 0.472 103 N N 1.490 119.866 118.700 -0.539 0.000 2.381 103 N HA -0.106 4.634 4.740 0.000 0.000 0.182 103 N C -0.629 174.793 175.510 -0.147 0.000 1.025 103 N CA 0.639 53.549 53.050 -0.234 0.000 0.888 103 N CB 0.222 38.581 38.487 -0.213 0.000 0.965 103 N HN 0.434 nan 8.380 nan 0.000 0.438 104 D N 0.525 120.793 120.400 -0.220 0.000 2.362 104 D HA 0.146 4.786 4.640 0.000 0.000 0.247 104 D C -0.066 176.164 176.300 -0.117 0.000 1.050 104 D CA -0.543 53.379 54.000 -0.130 0.000 0.839 104 D CB 2.347 43.080 40.800 -0.111 0.000 1.283 104 D HN -0.139 nan 8.370 nan 0.000 0.477 105 V N 0.003 119.884 119.914 -0.056 0.000 3.139 105 V HA 0.755 4.875 4.120 0.000 0.000 0.307 105 V C 0.487 176.570 176.094 -0.017 0.000 1.095 105 V CA 0.331 62.610 62.300 -0.034 0.000 1.160 105 V CB 0.513 32.321 31.823 -0.025 0.000 1.003 105 V HN 0.802 nan 8.190 nan 0.000 0.489 106 G N 2.088 110.894 108.800 0.010 0.000 2.326 106 G HA2 0.119 4.079 3.960 0.000 0.000 0.478 106 G HA3 0.119 4.079 3.960 0.000 0.000 0.478 106 G C -0.432 174.529 174.900 0.103 0.000 1.551 106 G CA -0.248 44.882 45.100 0.049 0.000 0.946 106 G HN 1.255 nan 8.290 nan 0.000 0.671 107 S N 0.818 116.578 115.700 0.101 0.000 4.085 107 S HA 0.203 4.673 4.470 0.000 0.000 0.189 107 S C 0.362 175.067 174.600 0.175 0.000 1.392 107 S CA -0.235 58.039 58.200 0.123 0.000 0.972 107 S CB -0.615 62.626 63.200 0.069 0.000 1.482 107 S HN 0.545 nan 8.310 nan 0.000 0.446 108 W N 1.785 123.119 121.300 0.056 0.000 2.148 108 W HA 0.435 5.095 4.660 0.000 0.000 0.347 108 W C 0.439 177.034 176.519 0.126 0.000 1.288 108 W CA 0.384 57.786 57.345 0.094 0.000 1.252 108 W CB 0.362 29.893 29.460 0.118 0.000 1.156 108 W HN 0.346 nan 8.180 nan 0.000 0.580 109 G N 2.353 110.582 108.800 -0.952 0.000 2.739 109 G HA2 0.603 4.563 3.960 0.000 0.000 0.292 109 G HA3 0.603 4.563 3.960 0.000 0.000 0.292 109 G C -0.926 173.151 174.900 -1.371 0.000 1.444 109 G CA -0.025 44.534 45.100 -0.902 0.000 1.144 109 G HN 1.163 nan 8.290 nan 0.000 0.550 110 G N -0.345 107.721 108.800 -1.224 0.000 2.435 110 G HA2 0.614 4.574 3.960 0.000 0.000 0.296 110 G HA3 0.614 4.574 3.960 0.000 0.000 0.296 110 G C -1.161 173.633 174.900 -0.176 0.000 1.240 110 G CA -0.284 44.416 45.100 -0.665 0.000 0.872 110 G HN 0.763 nan 8.290 nan 0.000 0.480 111 T N 1.284 115.875 114.554 0.062 0.000 2.823 111 T HA 0.588 4.938 4.350 0.000 0.000 0.279 111 T C -0.315 174.480 174.700 0.158 0.000 0.998 111 T CA -0.276 61.879 62.100 0.092 0.000 0.994 111 T CB 1.161 70.052 68.868 0.039 0.000 0.960 111 T HN 0.340 nan 8.240 nan 0.000 0.448 112 I N 3.323 123.929 120.570 0.059 0.000 2.328 112 I HA 0.327 4.497 4.170 0.000 0.000 0.287 112 I C 1.062 177.104 176.117 -0.125 0.000 1.012 112 I CA -0.423 60.845 61.300 -0.053 0.000 1.195 112 I CB 0.771 38.688 38.000 -0.140 0.000 1.350 112 I HN 0.701 nan 8.210 nan 0.000 0.464 113 G N 7.400 116.137 108.800 -0.105 0.000 2.403 113 G HA2 0.479 4.439 3.960 0.000 0.000 0.259 113 G HA3 0.479 4.439 3.960 0.000 0.000 0.259 113 G C -0.265 174.370 174.900 -0.441 0.000 1.244 113 G CA -0.324 44.618 45.100 -0.263 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.169 122.346 120.570 -0.656 0.000 2.355 114 I HA 0.362 4.532 4.170 0.000 0.000 0.288 114 I C -0.855 174.877 176.117 -0.642 0.000 0.999 114 I CA -1.216 59.794 61.300 -0.483 0.000 1.163 114 I CB 0.712 38.530 38.000 -0.304 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.225 124.482 120.300 -0.072 0.000 2.524 115 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 115 Y C 0.332 176.216 175.900 -0.026 0.000 1.012 115 Y CA -1.259 56.814 58.100 -0.045 0.000 1.068 115 Y CB 1.528 39.964 38.460 -0.040 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.876 121.870 119.914 0.134 0.000 2.529 116 V HA -0.039 4.081 4.120 0.000 0.000 0.292 116 V C -0.163 175.986 176.094 0.092 0.000 1.028 116 V CA 0.082 62.431 62.300 0.081 0.000 1.074 116 V CB 0.513 32.361 31.823 0.042 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.569 125.030 120.400 0.102 0.000 2.468 117 D HA 0.483 5.123 4.640 0.000 0.000 0.218 117 D C 0.418 176.750 176.300 0.053 0.000 1.155 117 D CA 1.135 55.185 54.000 0.083 0.000 0.924 117 D CB 0.134 41.002 40.800 0.114 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.370 112.185 108.800 0.025 0.000 2.862 118 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 118 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 118 G C -0.214 174.694 174.900 0.013 0.000 1.134 118 G CA -0.375 44.729 45.100 0.006 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.585 120.386 119.800 0.002 0.000 2.247 119 Q HA 0.415 4.755 4.340 0.000 0.000 0.288 119 Q C 0.397 176.397 176.000 0.001 0.000 1.079 119 Q CA 1.058 56.861 55.803 0.001 0.000 0.932 119 Q CB 0.415 29.150 28.738 -0.005 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.869 122.668 119.800 -0.001 0.000 2.506 120 Q HA 0.121 4.461 4.340 0.000 0.000 0.380 120 Q C -0.050 175.937 176.000 -0.021 0.000 0.867 120 Q CA 0.222 56.023 55.803 -0.004 0.000 1.093 120 Q CB 0.773 29.515 28.738 0.006 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.050 111.494 114.554 -0.016 0.000 3.163 121 T HA -0.003 4.347 4.350 0.000 0.000 0.260 121 T C 0.907 175.599 174.700 -0.015 0.000 1.156 121 T CA 0.586 62.675 62.100 -0.018 0.000 1.072 121 T CB -0.051 68.810 68.868 -0.012 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.948 119.641 118.700 -0.011 0.000 2.236 122 N HA 0.048 4.788 4.740 0.000 0.000 0.196 122 N C -0.224 175.285 175.510 -0.001 0.000 1.114 122 N CA 0.058 53.106 53.050 -0.004 0.000 0.859 122 N CB 0.415 38.902 38.487 0.000 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.471 119.014 114.554 -0.019 0.000 2.831 123 T HA 0.045 4.395 4.350 0.000 0.000 0.291 123 T C -2.267 172.447 174.700 0.024 0.000 0.981 123 T CA -0.565 61.519 62.100 -0.026 0.000 1.174 123 T CB 0.779 69.564 68.868 -0.139 0.000 0.929 123 T HN 0.171 nan 8.240 nan 0.000 0.532 124 P HA 0.168 nan 4.420 nan 0.000 0.266 124 P C -2.627 174.778 177.300 0.174 0.000 1.195 124 P CA -1.469 61.695 63.100 0.107 0.000 0.768 124 P CB -0.253 31.510 31.700 0.105 0.000 0.838 125 P HA 0.317 nan 4.420 nan 0.000 0.269 125 P C 0.463 177.860 177.300 0.161 0.000 1.215 125 P CA 0.730 63.911 63.100 0.135 0.000 0.780 125 P CB 0.240 31.981 31.700 0.069 0.000 0.898 126 G N 1.033 109.943 108.800 0.183 0.000 2.352 126 G HA2 0.048 4.008 3.960 0.000 0.000 0.283 126 G HA3 0.048 4.008 3.960 0.000 0.000 0.283 126 G C -1.796 173.142 174.900 0.064 0.000 1.308 126 G CA -0.713 44.414 45.100 0.045 0.000 0.892 126 G HN 0.437 nan 8.290 nan 0.000 0.504 127 N N 0.553 119.180 118.700 -0.122 0.000 2.476 127 N HA 0.484 5.224 4.740 0.000 0.000 0.257 127 N C -1.363 174.039 175.510 -0.181 0.000 0.970 127 N CA -0.071 52.950 53.050 -0.048 0.000 0.938 127 N CB 1.405 39.866 38.487 -0.044 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.425 120.721 120.300 -0.006 0.000 2.387 128 Y HA 0.439 4.989 4.550 0.000 0.000 0.330 128 Y C 0.890 176.786 175.900 -0.006 0.000 1.133 128 Y CA -0.432 57.667 58.100 -0.002 0.000 1.152 128 Y CB 1.779 40.237 38.460 -0.003 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.170 117.800 114.554 0.127 0.000 2.883 129 T HA 0.546 4.896 4.350 0.000 0.000 0.301 129 T C -1.906 172.821 174.700 0.045 0.000 1.158 129 T CA -0.713 61.423 62.100 0.061 0.000 1.007 129 T CB 1.945 70.827 68.868 0.023 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.945 123.170 121.223 0.004 0.000 2.504 130 L HA 0.572 4.912 4.340 0.000 0.000 0.265 130 L C -0.796 176.045 176.870 -0.048 0.000 0.975 130 L CA -0.051 54.770 54.840 -0.031 0.000 0.864 130 L CB 1.398 43.422 42.059 -0.059 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.070 120.600 114.554 -0.041 0.000 2.799 131 T HA 0.704 5.054 4.350 0.000 0.000 0.286 131 T C -0.332 174.334 174.700 -0.056 0.000 0.973 131 T CA -0.165 61.913 62.100 -0.037 0.000 1.035 131 T CB 0.841 69.699 68.868 -0.016 0.000 0.932 131 T HN 0.465 nan 8.240 nan 0.000 0.469 132 L N 2.912 124.103 121.223 -0.053 0.000 2.410 132 L HA 0.529 4.869 4.340 0.000 0.000 0.270 132 L C -0.075 176.792 176.870 -0.006 0.000 0.983 132 L CA -0.863 53.940 54.840 -0.062 0.000 0.822 132 L CB 2.359 44.360 42.059 -0.097 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.730 115.289 114.554 0.008 0.000 2.823 133 T HA 0.516 4.866 4.350 0.000 0.000 0.279 133 T C 0.356 175.187 174.700 0.218 0.000 0.998 133 T CA -0.612 61.549 62.100 0.102 0.000 0.994 133 T CB 1.822 70.768 68.868 0.130 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.521 109.464 108.800 0.238 0.000 2.569 134 G HA2 0.604 4.564 3.960 0.000 0.000 0.249 134 G HA3 0.604 4.564 3.960 0.000 0.000 0.249 134 G C 0.154 175.276 174.900 0.370 0.000 1.216 134 G CA 0.030 45.308 45.100 0.297 0.000 0.845 134 G HN 1.080 nan 8.290 nan 0.000 0.568 135 G N -0.716 108.287 108.800 0.338 0.000 2.324 135 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 135 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 135 G C -1.356 173.599 174.900 0.092 0.000 1.297 135 G CA -0.376 44.700 45.100 -0.040 0.000 0.853 135 G HN 1.311 nan 8.290 nan 0.000 0.535 136 Y N -1.825 118.399 120.300 -0.126 0.000 2.562 136 Y HA 0.848 5.398 4.550 0.000 0.000 0.343 136 Y C -0.327 175.605 175.900 0.054 0.000 1.025 136 Y CA -2.041 56.075 58.100 0.027 0.000 1.082 136 Y CB 1.847 40.299 38.460 -0.015 0.000 1.264 136 Y HN 0.747 nan 8.280 nan 0.000 0.478 137 W N 2.755 124.123 121.300 0.113 0.000 2.551 137 W HA 0.779 5.439 4.660 -0.000 0.000 0.330 137 W C -1.509 174.975 176.519 -0.059 0.000 1.063 137 W CA -0.774 56.526 57.345 -0.074 0.000 1.222 137 W CB 1.888 31.109 29.460 -0.397 0.000 1.349 137 W HN 0.979 nan 8.180 nan 0.000 0.536 138 A N 0.000 122.415 122.820 -0.676 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.752 52.037 -0.475 0.000 0.836 138 A CB 0.000 18.878 19.000 -0.203 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486