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_E 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 0.000 174.228 174.900 -1.119 0.000 0.946 0 G CA 0.000 44.695 45.100 -0.675 0.000 0.502 1 S N -0.502 114.488 115.700 -1.184 0.000 2.568 1 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 1 S C -1.020 173.174 174.600 -0.677 0.000 1.089 1 S CA -0.859 56.887 58.200 -0.755 0.000 0.945 1 S CB 2.131 65.117 63.200 -0.357 0.000 1.077 1 S HN 1.411 nan 8.310 nan 0.000 0.485 2 F N 1.895 121.624 119.950 -0.369 0.000 2.404 2 F HA 0.566 5.093 4.527 -0.000 0.000 0.345 2 F C -0.171 175.502 175.800 -0.211 0.000 1.110 2 F CA -0.024 57.888 58.000 -0.147 0.000 1.130 2 F CB 1.154 40.202 39.000 0.081 0.000 1.129 2 F HN 0.625 nan 8.300 nan 0.000 0.500 3 T N 8.102 121.947 114.554 -1.182 0.000 2.770 3 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 3 T C -2.650 171.170 174.700 -1.467 0.000 0.997 3 T CA -1.373 60.039 62.100 -1.147 0.000 0.949 3 T CB 1.082 69.226 68.868 -1.207 0.000 0.941 3 T HN 0.334 nan 8.240 nan 0.000 0.457 4 P HA 0.236 nan 4.420 nan 0.000 0.270 4 P C -0.424 176.686 177.300 -0.317 0.000 1.242 4 P CA -0.000 62.838 63.100 -0.436 0.000 0.768 4 P CB 0.488 32.152 31.700 -0.060 0.000 0.820 5 S N 2.793 118.366 115.700 -0.212 0.000 2.680 5 S HA 0.606 5.076 4.470 -0.000 0.000 0.140 5 S C -0.428 174.201 174.600 0.048 0.000 1.357 5 S CA 0.028 58.188 58.200 -0.066 0.000 1.201 5 S CB -0.671 62.505 63.200 -0.040 0.000 1.547 5 S HN 0.632 nan 8.310 nan 0.000 0.411 6 G N 1.304 110.144 108.800 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 -0.575 174.376 174.900 0.085 0.000 1.287 6 G CA 0.117 45.273 45.100 0.094 0.000 0.846 6 G HN 0.845 nan 8.290 nan 0.000 0.508 7 T N -1.992 112.611 114.554 0.082 0.000 2.902 7 T HA 0.663 5.012 4.350 -0.000 0.000 0.280 7 T C -0.063 174.678 174.700 0.069 0.000 0.992 7 T CA -0.248 61.890 62.100 0.064 0.000 1.015 7 T CB 1.689 70.586 68.868 0.048 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.409 115.994 114.554 0.051 0.000 2.749 8 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 8 T C 0.526 175.240 174.700 0.022 0.000 0.970 8 T CA -0.563 61.561 62.100 0.041 0.000 0.980 8 T CB 0.842 69.732 68.868 0.037 0.000 0.924 8 T HN 0.948 nan 8.240 nan 0.000 0.456 9 G N 1.343 110.150 108.800 0.011 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 -0.832 174.055 174.900 -0.022 0.000 1.170 9 G CA -0.417 44.679 45.100 -0.006 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.067 114.471 114.554 -0.026 0.000 2.971 10 T HA 0.542 4.892 4.350 -0.000 0.000 0.304 10 T C -0.649 174.028 174.700 -0.038 0.000 1.038 10 T CA -0.274 61.808 62.100 -0.030 0.000 1.007 10 T CB 1.396 70.256 68.868 -0.015 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.152 119.678 114.554 -0.047 0.000 2.801 11 T HA 0.432 4.781 4.350 -0.000 0.000 0.306 11 T C -0.382 174.306 174.700 -0.021 0.000 1.020 11 T CA -0.654 61.416 62.100 -0.050 0.000 0.948 11 T CB 0.425 69.243 68.868 -0.083 0.000 0.962 11 T HN 0.331 nan 8.240 nan 0.000 0.465 12 K N 2.724 123.117 120.400 -0.010 0.000 2.235 12 K HA 0.688 5.008 4.320 -0.000 0.000 0.266 12 K C -0.899 175.713 176.600 0.021 0.000 0.980 12 K CA -0.819 55.477 56.287 0.015 0.000 0.849 12 K CB 1.570 34.076 32.500 0.010 0.000 1.098 12 K HN 0.368 nan 8.250 nan 0.000 0.445 13 L N 1.045 122.302 121.223 0.058 0.000 2.438 13 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 13 L C -1.237 175.703 176.870 0.117 0.000 0.972 13 L CA 0.008 54.880 54.840 0.054 0.000 0.831 13 L CB 2.375 44.443 42.059 0.016 0.000 1.273 13 L HN 0.522 nan 8.230 nan 0.000 0.405 14 T N 4.392 118.995 114.554 0.083 0.000 2.749 14 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 14 T C -0.206 174.549 174.700 0.091 0.000 0.970 14 T CA -0.352 61.813 62.100 0.108 0.000 0.980 14 T CB 1.171 70.075 68.868 0.060 0.000 0.924 14 T HN 0.413 nan 8.240 nan 0.000 0.456 15 V N 4.709 124.709 119.914 0.143 0.000 2.567 15 V HA 0.638 4.758 4.120 -0.000 0.000 0.289 15 V C 0.747 176.885 176.094 0.072 0.000 1.049 15 V CA -0.534 61.810 62.300 0.073 0.000 0.969 15 V CB 1.286 33.137 31.823 0.047 0.000 0.995 15 V HN 1.136 nan 8.190 nan 0.000 0.471 16 T N 0.809 115.385 114.554 0.037 0.000 2.716 16 T HA 0.587 4.937 4.350 -0.000 0.000 0.286 16 T C -0.595 174.117 174.700 0.021 0.000 1.052 16 T CA -0.961 61.157 62.100 0.031 0.000 1.024 16 T CB 1.935 70.817 68.868 0.023 0.000 1.349 16 T HN 0.453 nan 8.240 nan 0.000 0.525 17 E N 0.467 120.678 120.200 0.018 0.000 2.602 17 E HA 0.208 4.558 4.350 -0.000 0.000 0.255 17 E C 1.335 177.940 176.600 0.009 0.000 1.268 17 E CA -0.477 55.931 56.400 0.013 0.000 1.007 17 E CB 0.674 30.381 29.700 0.012 0.000 1.208 17 E HN 0.965 nan 8.360 nan 0.000 0.584 18 E N 0.021 120.225 120.200 0.006 0.000 2.097 18 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 18 E C 0.530 177.133 176.600 0.005 0.000 1.000 18 E CA 1.039 57.442 56.400 0.004 0.000 0.804 18 E CB 0.060 29.762 29.700 0.004 0.000 0.740 18 E HN 0.336 nan 8.360 nan 0.000 0.454 19 C N 3.172 122.475 119.300 0.005 0.000 2.227 19 C HA 0.264 4.724 4.460 -0.000 0.000 0.333 19 C C -0.186 174.808 174.990 0.006 0.000 1.145 19 C CA -0.646 58.375 59.018 0.005 0.000 1.643 19 C CB -0.901 26.841 27.740 0.005 0.000 2.185 19 C HN 0.408 nan 8.230 nan 0.000 0.497 20 Q N 4.780 124.584 119.800 0.006 0.000 2.307 20 Q HA 0.648 4.988 4.340 -0.000 0.000 0.262 20 Q C -1.527 174.477 176.000 0.006 0.000 0.961 20 Q CA -0.626 55.181 55.803 0.008 0.000 0.882 20 Q CB 1.657 30.400 28.738 0.008 0.000 1.264 20 Q HN 0.566 nan 8.270 nan 0.000 0.446 21 V N 4.505 124.423 119.914 0.007 0.000 2.293 21 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 21 V C -0.078 176.019 176.094 0.006 0.000 1.021 21 V CA -0.894 61.410 62.300 0.005 0.000 0.815 21 V CB 0.596 32.422 31.823 0.005 0.000 1.025 21 V HN 0.779 nan 8.190 nan 0.000 0.448 22 R N 3.920 124.423 120.500 0.005 0.000 2.325 22 R HA 0.376 4.716 4.340 -0.000 0.000 0.323 22 R C -0.497 175.805 176.300 0.003 0.000 1.177 22 R CA -0.252 55.850 56.100 0.004 0.000 1.018 22 R CB 0.293 30.595 30.300 0.003 0.000 1.070 22 R HN 0.407 nan 8.270 nan 0.000 0.495 23 V N 2.541 122.457 119.914 0.003 0.000 2.834 23 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 23 V C 1.565 177.660 176.094 0.001 0.000 1.066 23 V CA 1.085 63.386 62.300 0.002 0.000 1.052 23 V CB 1.137 32.961 31.823 0.002 0.000 1.021 23 V HN 1.062 nan 8.190 nan 0.000 0.480 24 G N 4.593 113.393 108.800 0.001 0.000 2.596 24 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.304 24 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.304 24 G C -0.073 174.827 174.900 -0.000 0.000 1.189 24 G CA 0.681 45.781 45.100 -0.000 0.000 0.986 24 G HN 0.769 nan 8.290 nan 0.000 0.548 25 D N 0.389 120.788 120.400 -0.001 0.000 2.339 25 D HA 0.505 5.144 4.640 -0.000 0.000 0.245 25 D C 0.831 177.130 176.300 -0.001 0.000 1.115 25 D CA 0.112 54.111 54.000 -0.001 0.000 0.917 25 D CB 0.885 41.684 40.800 -0.002 0.000 1.192 25 D HN 0.668 nan 8.370 nan 0.000 0.428 26 L N 1.632 122.854 121.223 -0.002 0.000 2.349 26 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 26 L C -0.117 176.751 176.870 -0.003 0.000 1.115 26 L CA 0.112 54.950 54.840 -0.002 0.000 0.820 26 L CB 0.953 43.009 42.059 -0.004 0.000 1.135 26 L HN 0.439 nan 8.230 nan 0.000 0.445 27 T N 2.072 116.624 114.554 -0.002 0.000 2.778 27 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 27 T C -0.627 174.071 174.700 -0.004 0.000 1.144 27 T CA -0.573 61.526 62.100 -0.003 0.000 1.010 27 T CB 1.178 70.047 68.868 0.002 0.000 1.325 27 T HN 0.437 nan 8.240 nan 0.000 0.515 28 V N 2.203 122.114 119.914 -0.006 0.000 2.390 28 V HA 0.584 4.704 4.120 -0.000 0.000 0.260 28 V C 0.825 176.919 176.094 -0.001 0.000 1.043 28 V CA -0.195 62.099 62.300 -0.010 0.000 1.047 28 V CB -0.881 30.930 31.823 -0.019 0.000 1.066 28 V HN 1.027 nan 8.190 nan 0.000 0.481 29 A N 5.257 128.076 122.820 -0.002 0.000 2.337 29 A HA 0.932 5.252 4.320 -0.000 0.000 0.329 29 A C -0.306 177.277 177.584 -0.003 0.000 1.146 29 A CA -0.810 51.229 52.037 0.004 0.000 0.800 29 A CB 1.611 20.615 19.000 0.006 0.000 1.220 29 A HN 0.727 nan 8.150 nan 0.000 0.472 30 K N 0.067 120.465 120.400 -0.002 0.000 2.546 30 K HA 0.545 4.865 4.320 -0.000 0.000 0.264 30 K C -0.263 176.333 176.600 -0.008 0.000 0.937 30 K CA -0.273 56.008 56.287 -0.010 0.000 0.833 30 K CB 2.038 34.525 32.500 -0.022 0.000 1.378 30 K HN 0.889 nan 8.250 nan 0.000 0.432 31 T N -0.941 113.609 114.554 -0.007 0.000 2.874 31 T HA 0.290 4.640 4.350 -0.000 0.000 0.281 31 T C 0.934 175.626 174.700 -0.014 0.000 0.994 31 T CA -0.419 61.678 62.100 -0.005 0.000 1.015 31 T CB 0.988 69.856 68.868 -0.001 0.000 1.028 31 T HN 0.653 nan 8.240 nan 0.000 0.523 32 R N 1.060 121.554 120.500 -0.011 0.000 2.159 32 R HA 0.003 4.343 4.340 -0.000 0.000 0.237 32 R C 2.538 178.829 176.300 -0.015 0.000 1.131 32 R CA 1.238 57.327 56.100 -0.019 0.000 0.982 32 R CB -1.054 29.241 30.300 -0.008 0.000 0.868 32 R HN 0.811 nan 8.270 nan 0.000 0.453 33 G N 1.738 110.533 108.800 -0.008 0.000 2.408 33 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 33 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 33 G C 1.252 176.148 174.900 -0.006 0.000 1.150 33 G CA 0.200 45.297 45.100 -0.005 0.000 0.776 33 G HN 0.383 nan 8.290 nan 0.000 0.542 34 Q N -0.141 119.655 119.800 -0.008 0.000 2.472 34 Q HA 0.225 4.565 4.340 -0.000 0.000 0.208 34 Q C 1.265 177.260 176.000 -0.008 0.000 0.958 34 Q CA -0.022 55.777 55.803 -0.006 0.000 0.932 34 Q CB -0.020 28.714 28.738 -0.007 0.000 1.007 34 Q HN 0.380 nan 8.270 nan 0.000 0.508 35 L N 2.892 124.105 121.223 -0.017 0.000 2.930 35 L HA 0.060 4.400 4.340 -0.000 0.000 0.250 35 L C 0.902 177.769 176.870 -0.005 0.000 1.320 35 L CA -0.258 54.569 54.840 -0.022 0.000 1.163 35 L CB -1.137 40.894 42.059 -0.046 0.000 1.542 35 L HN 0.209 nan 8.230 nan 0.000 0.428 36 T N -4.340 110.216 114.554 0.004 0.000 2.754 36 T HA 0.091 4.441 4.350 -0.000 0.000 0.286 36 T C 0.147 174.859 174.700 0.020 0.000 0.997 36 T CA -0.812 61.294 62.100 0.010 0.000 0.982 36 T CB 1.526 70.400 68.868 0.009 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.007 120.404 120.400 0.018 0.000 2.414 37 D HA 0.388 5.028 4.640 -0.000 0.000 0.242 37 D C 1.220 177.537 176.300 0.028 0.000 1.129 37 D CA 1.271 55.286 54.000 0.024 0.000 0.885 37 D CB 0.138 40.945 40.800 0.012 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.042 124.887 122.820 0.043 0.000 3.661 38 A HA -0.184 4.136 4.320 -0.000 0.000 0.269 38 A C 1.008 178.668 177.584 0.126 0.000 1.056 38 A CA 1.121 53.181 52.037 0.039 0.000 1.159 38 A CB -2.402 16.580 19.000 -0.030 0.000 1.105 38 A HN 1.319 nan 8.150 nan 0.000 0.907 39 A N 0.768 123.650 122.820 0.103 0.000 2.545 39 A HA 0.478 4.798 4.320 -0.000 0.000 0.253 39 A C -1.496 176.177 177.584 0.148 0.000 1.074 39 A CA 0.163 52.260 52.037 0.100 0.000 0.760 39 A CB -0.261 18.766 19.000 0.045 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 0.129 177.371 177.300 -0.096 0.000 1.281 40 P CA -0.278 62.831 63.100 0.014 0.000 0.781 40 P CB 0.995 32.738 31.700 0.071 0.000 0.903 41 I N 2.540 122.997 120.570 -0.188 0.000 6.622 41 I HA 0.306 4.476 4.170 -0.000 0.000 0.221 41 I C 1.725 177.748 176.117 -0.157 0.000 0.836 41 I CA 0.089 61.305 61.300 -0.140 0.000 1.756 41 I CB -1.397 36.523 38.000 -0.134 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.296 110.001 108.800 -0.160 0.000 2.583 42 G HA2 0.665 4.625 3.960 -0.000 0.000 0.280 42 G HA3 0.665 4.625 3.960 -0.000 0.000 0.280 42 G C -2.746 172.038 174.900 -0.193 0.000 1.376 42 G CA -0.743 44.272 45.100 -0.141 0.000 1.043 42 G HN 0.351 nan 8.290 nan 0.000 0.538 43 P HA 0.474 nan 4.420 nan 0.000 0.349 43 P C -1.562 175.670 177.300 -0.113 0.000 1.466 43 P CA -0.578 62.431 63.100 -0.152 0.000 1.360 43 P CB 3.022 34.653 31.700 -0.115 0.000 2.250 44 V N 1.307 121.154 119.914 -0.112 0.000 2.417 44 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 44 V C 0.381 176.451 176.094 -0.040 0.000 1.024 44 V CA -0.361 61.891 62.300 -0.080 0.000 0.861 44 V CB 1.578 33.339 31.823 -0.103 0.000 0.985 44 V HN 0.608 nan 8.190 nan 0.000 0.436 45 T N 2.894 117.431 114.554 -0.029 0.000 2.743 45 T HA 0.644 4.994 4.350 -0.000 0.000 0.293 45 T C -0.279 174.422 174.700 0.000 0.000 0.945 45 T CA -0.519 61.567 62.100 -0.024 0.000 1.030 45 T CB 1.251 70.099 68.868 -0.034 0.000 0.912 45 T HN 0.315 nan 8.240 nan 0.000 0.483 46 V N 3.065 122.984 119.914 0.009 0.000 2.667 46 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 46 V C -0.258 175.819 176.094 -0.028 0.000 1.048 46 V CA -0.821 61.522 62.300 0.071 0.000 0.928 46 V CB 1.871 33.870 31.823 0.294 0.000 1.004 46 V HN 0.941 nan 8.190 nan 0.000 0.444 47 Q N 2.650 122.471 119.800 0.034 0.000 2.878 47 Q HA 0.638 4.978 4.340 -0.000 0.000 0.232 47 Q C -0.809 175.231 176.000 0.068 0.000 0.893 47 Q CA -0.123 55.677 55.803 -0.005 0.000 0.742 47 Q CB 1.407 30.133 28.738 -0.020 0.000 1.354 47 Q HN 0.994 nan 8.270 nan 0.000 0.466 48 A N 4.175 127.062 122.820 0.113 0.000 2.289 48 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 48 A C -1.066 176.576 177.584 0.097 0.000 1.208 48 A CA -0.268 51.862 52.037 0.155 0.000 0.845 48 A CB 0.393 19.546 19.000 0.256 0.000 1.125 48 A HN 0.705 nan 8.150 nan 0.000 0.517 49 L N 1.629 122.901 121.223 0.082 0.000 2.401 49 L HA 0.669 5.008 4.340 -0.000 0.000 0.266 49 L C 1.055 177.953 176.870 0.047 0.000 0.991 49 L CA -0.085 54.786 54.840 0.052 0.000 0.818 49 L CB 2.150 44.230 42.059 0.034 0.000 1.321 49 L HN 1.173 nan 8.230 nan 0.000 0.413 50 G N 1.116 109.933 108.800 0.029 0.000 2.143 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 50 G C 0.235 175.133 174.900 -0.003 0.000 0.991 50 G CA 0.169 45.275 45.100 0.010 0.000 0.689 50 G HN 0.638 nan 8.290 nan 0.000 0.522 51 C N 0.816 120.127 119.300 0.019 0.000 2.306 51 C HA 0.309 4.769 4.460 -0.000 0.000 0.341 51 C C 1.793 176.784 174.990 0.002 0.000 1.381 51 C CA -0.240 58.781 59.018 0.005 0.000 1.784 51 C CB -1.442 26.342 27.740 0.074 0.000 2.555 51 C HN 0.531 nan 8.230 nan 0.000 0.565 52 N N 1.495 120.188 118.700 -0.012 0.000 2.459 52 N HA 0.011 4.750 4.740 -0.000 0.000 0.181 52 N C 1.287 176.783 175.510 -0.023 0.000 1.046 52 N CA 0.985 54.031 53.050 -0.007 0.000 0.904 52 N CB 0.048 38.530 38.487 -0.007 0.000 0.964 52 N HN 0.622 nan 8.380 nan 0.000 0.444 53 A N -0.572 122.218 122.820 -0.050 0.000 2.571 53 A HA 0.319 4.638 4.320 -0.000 0.000 0.274 53 A C 0.441 177.978 177.584 -0.077 0.000 1.196 53 A CA -0.315 51.687 52.037 -0.058 0.000 0.957 53 A CB 0.602 19.561 19.000 -0.069 0.000 1.150 53 A HN -0.056 nan 8.150 nan 0.000 0.539 54 R N -0.527 119.927 120.500 -0.077 0.000 2.930 54 R HA 0.518 4.858 4.340 -0.000 0.000 0.257 54 R C -1.088 175.227 176.300 0.024 0.000 1.107 54 R CA -0.642 55.416 56.100 -0.070 0.000 0.999 54 R CB 0.906 31.067 30.300 -0.232 0.000 1.209 54 R HN 0.305 nan 8.270 nan 0.000 0.486 55 Q N 1.014 120.877 119.800 0.105 0.000 2.372 55 Q HA 0.282 4.622 4.340 -0.000 0.000 0.259 55 Q C -0.497 175.618 176.000 0.192 0.000 0.993 55 Q CA -0.535 55.341 55.803 0.120 0.000 0.854 55 Q CB 1.984 30.836 28.738 0.191 0.000 1.231 55 Q HN 0.251 nan 8.270 nan 0.000 0.462 56 V N 2.089 122.073 119.914 0.116 0.000 2.694 56 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 56 V C 0.245 176.510 176.094 0.284 0.000 1.054 56 V CA 0.365 62.803 62.300 0.230 0.000 1.161 56 V CB 0.405 32.390 31.823 0.271 0.000 0.916 56 V HN 0.838 nan 8.190 nan 0.000 0.490 57 A N 5.517 128.627 122.820 0.483 0.000 2.587 57 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 57 A C -1.672 176.270 177.584 0.595 0.000 1.087 57 A CA -0.611 51.790 52.037 0.607 0.000 0.692 57 A CB 1.566 20.991 19.000 0.708 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.036 122.524 121.223 0.442 0.000 2.362 58 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 58 L C -0.159 176.639 176.870 -0.120 0.000 0.998 58 L CA -0.395 54.556 54.840 0.185 0.000 0.820 58 L CB 1.655 43.797 42.059 0.138 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 K N 2.368 122.530 120.400 -0.397 0.000 2.358 59 K HA 0.850 5.170 4.320 -0.000 0.000 0.260 59 K C -0.728 175.698 176.600 -0.290 0.000 0.956 59 K CA -0.325 55.614 56.287 -0.579 0.000 0.834 59 K CB 1.596 33.344 32.500 -1.253 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.636 126.324 122.820 -0.219 0.000 2.316 60 A HA 0.315 4.634 4.320 -0.000 0.000 0.284 60 A C -0.653 176.923 177.584 -0.013 0.000 1.115 60 A CA -0.580 51.405 52.037 -0.086 0.000 0.812 60 A CB 0.302 19.351 19.000 0.083 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.794 121.236 120.400 0.070 0.000 2.419 61 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 61 D C 1.591 178.098 176.300 0.344 0.000 1.165 61 D CA 1.208 55.292 54.000 0.139 0.000 0.882 61 D CB 0.606 41.455 40.800 0.083 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.929 113.825 114.554 0.334 0.000 2.849 62 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 62 T C 0.745 175.424 174.700 -0.034 0.000 1.066 62 T CA 1.101 63.379 62.100 0.296 0.000 1.130 62 T CB -0.146 68.803 68.868 0.136 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.535 120.964 120.400 0.047 0.000 2.370 63 D HA 0.081 4.721 4.640 -0.000 0.000 0.230 63 D C 0.725 177.021 176.300 -0.007 0.000 1.143 63 D CA -0.188 53.838 54.000 0.043 0.000 0.834 63 D CB -0.251 40.591 40.800 0.071 0.000 0.944 63 D HN 0.249 nan 8.370 nan 0.000 0.504 64 N N -0.150 118.465 118.700 -0.143 0.000 2.143 64 N HA 0.149 4.889 4.740 -0.000 0.000 0.222 64 N C -0.481 174.571 175.510 -0.764 0.000 1.264 64 N CA -0.173 52.607 53.050 -0.449 0.000 0.897 64 N CB 1.186 39.628 38.487 -0.075 0.000 1.092 64 N HN 0.321 nan 8.380 nan 0.000 0.516 65 F N -0.275 119.199 119.950 -0.793 0.000 2.685 65 F HA 0.729 5.256 4.527 -0.000 0.000 0.315 65 F C -1.078 174.703 175.800 -0.032 0.000 1.126 65 F CA -0.972 56.714 58.000 -0.524 0.000 0.950 65 F CB 1.819 40.590 39.000 -0.381 0.000 1.360 65 F HN -0.201 nan 8.300 nan 0.000 0.469 66 E N 1.026 121.263 120.200 0.061 0.000 3.337 66 E HA 0.207 4.557 4.350 -0.000 0.000 0.344 66 E C -1.358 175.317 176.600 0.125 0.000 1.073 66 E CA -0.483 55.950 56.400 0.054 0.000 0.873 66 E CB 0.938 30.757 29.700 0.199 0.000 1.231 66 E HN 0.733 nan 8.360 nan 0.000 0.474 67 Q N 2.013 121.858 119.800 0.075 0.000 2.475 67 Q HA -0.196 4.144 4.340 -0.000 0.000 0.280 67 Q C 0.520 176.549 176.000 0.049 0.000 1.234 67 Q CA 2.228 58.067 55.803 0.060 0.000 0.873 67 Q CB -1.974 26.790 28.738 0.044 0.000 1.256 67 Q HN 1.408 nan 8.270 nan 0.000 0.475 68 G N -0.874 107.950 108.800 0.040 0.000 2.221 68 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 68 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 68 G C -0.153 174.706 174.900 -0.067 0.000 1.041 68 G CA 0.524 45.605 45.100 -0.031 0.000 0.807 68 G HN 0.165 nan 8.290 nan 0.000 0.502 69 K N -0.610 119.763 120.400 -0.045 0.000 2.471 69 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 69 K C -0.590 176.054 176.600 0.073 0.000 0.938 69 K CA -0.667 55.672 56.287 0.087 0.000 0.796 69 K CB 1.443 34.097 32.500 0.257 0.000 1.161 69 K HN 0.083 nan 8.250 nan 0.000 0.425 70 F N 3.400 123.496 119.950 0.244 0.000 2.397 70 F HA 0.517 5.044 4.527 -0.000 0.000 0.331 70 F C 0.264 176.158 175.800 0.157 0.000 1.090 70 F CA -0.571 57.462 58.000 0.055 0.000 1.065 70 F CB 0.851 39.829 39.000 -0.037 0.000 1.184 70 F HN 0.409 nan 8.300 nan 0.000 0.499 71 F N 0.418 120.506 119.950 0.229 0.000 2.703 71 F HA 0.609 5.136 4.527 -0.000 0.000 0.308 71 F C -2.229 173.574 175.800 0.005 0.000 1.126 71 F CA -1.629 56.367 58.000 -0.008 0.000 0.959 71 F CB 0.308 39.068 39.000 -0.400 0.000 1.297 71 F HN 0.122 nan 8.300 nan 0.000 0.441 72 L N 3.142 124.500 121.223 0.226 0.000 2.371 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 72 L C -0.295 176.794 176.870 0.365 0.000 1.124 72 L CA -0.301 54.666 54.840 0.212 0.000 0.816 72 L CB 1.046 43.207 42.059 0.171 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.345 122.077 120.570 0.271 0.000 2.412 73 I HA 0.347 4.516 4.170 -0.000 0.000 0.296 73 I C 0.358 176.471 176.117 -0.007 0.000 0.987 73 I CA 0.318 61.741 61.300 0.205 0.000 1.180 73 I CB 1.779 39.879 38.000 0.167 0.000 1.340 73 I HN 0.576 nan 8.210 nan 0.000 0.455 74 S N 3.534 119.102 115.700 -0.220 0.000 2.593 74 S HA 0.089 4.559 4.470 -0.000 0.000 0.269 74 S C 0.816 175.245 174.600 -0.284 0.000 1.334 74 S CA -0.277 57.560 58.200 -0.606 0.000 1.015 74 S CB 0.463 63.273 63.200 -0.650 0.000 0.912 74 S HN 0.666 nan 8.310 nan 0.000 0.541 75 D N 1.581 121.817 120.400 -0.274 0.000 2.354 75 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 75 D C 1.537 177.773 176.300 -0.106 0.000 0.970 75 D CA 1.080 54.994 54.000 -0.144 0.000 0.905 75 D CB -0.292 40.435 40.800 -0.120 0.000 0.903 75 D HN 0.781 nan 8.370 nan 0.000 0.508 76 N N -0.530 118.096 118.700 -0.124 0.000 2.412 76 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 76 N C 0.060 175.535 175.510 -0.059 0.000 1.101 76 N CA 0.107 53.109 53.050 -0.080 0.000 0.881 76 N CB 0.096 38.536 38.487 -0.079 0.000 0.969 76 N HN -0.128 nan 8.380 nan 0.000 0.459 77 N N -0.815 117.848 118.700 -0.061 0.000 2.878 77 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 77 N C 0.477 175.973 175.510 -0.024 0.000 1.021 77 N CA 0.730 53.765 53.050 -0.025 0.000 0.873 77 N CB -0.363 38.117 38.487 -0.012 0.000 1.128 77 N HN 0.309 nan 8.380 nan 0.000 0.571 78 R N 0.062 120.535 120.500 -0.045 0.000 2.086 78 R HA 0.204 4.543 4.340 -0.000 0.000 0.194 78 R C -0.332 175.940 176.300 -0.048 0.000 1.312 78 R CA 0.525 56.599 56.100 -0.043 0.000 1.145 78 R CB -0.656 29.622 30.300 -0.037 0.000 1.050 78 R HN 0.187 nan 8.270 nan 0.000 0.479 79 D N 3.381 123.762 120.400 -0.031 0.000 2.488 79 D HA 0.062 4.701 4.640 -0.000 0.000 0.238 79 D C -0.141 176.222 176.300 0.106 0.000 1.138 79 D CA 0.813 54.841 54.000 0.048 0.000 0.873 79 D CB 0.616 41.492 40.800 0.126 0.000 1.183 79 D HN 0.093 nan 8.370 nan 0.000 0.458 80 K N 0.732 121.143 120.400 0.018 0.000 2.464 80 K HA 0.593 4.913 4.320 -0.000 0.000 0.253 80 K C -1.108 175.376 176.600 -0.193 0.000 0.933 80 K CA -1.093 55.130 56.287 -0.107 0.000 0.801 80 K CB 1.990 34.077 32.500 -0.689 0.000 1.271 80 K HN 0.123 nan 8.250 nan 0.000 0.430 81 L N 2.991 124.142 121.223 -0.120 0.000 2.295 81 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 81 L C -1.500 175.339 176.870 -0.052 0.000 1.018 81 L CA -0.392 54.358 54.840 -0.150 0.000 0.841 81 L CB 0.247 42.149 42.059 -0.261 0.000 1.218 81 L HN 0.533 nan 8.230 nan 0.000 0.424 82 Y N 4.721 125.087 120.300 0.110 0.000 2.544 82 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 82 Y C 0.638 176.616 175.900 0.131 0.000 1.136 82 Y CA 0.176 58.385 58.100 0.181 0.000 1.417 82 Y CB 0.683 39.216 38.460 0.121 0.000 1.229 82 Y HN 0.506 nan 8.280 nan 0.000 0.532 83 V N 0.558 120.642 119.914 0.285 0.000 3.074 83 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 83 V C -0.842 175.362 176.094 0.183 0.000 1.117 83 V CA -1.216 61.188 62.300 0.173 0.000 1.014 83 V CB 2.412 34.277 31.823 0.070 0.000 1.057 83 V HN 0.656 nan 8.190 nan 0.000 0.438 84 N N 1.708 120.489 118.700 0.135 0.000 2.372 84 N HA 0.574 5.314 4.740 -0.000 0.000 0.291 84 N C -1.151 174.361 175.510 0.003 0.000 1.024 84 N CA -0.395 52.725 53.050 0.117 0.000 0.873 84 N CB 2.079 40.644 38.487 0.131 0.000 1.206 84 N HN 0.668 nan 8.380 nan 0.000 0.486 85 I N 3.257 123.724 120.570 -0.172 0.000 2.321 85 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 85 I C 0.276 176.125 176.117 -0.446 0.000 0.998 85 I CA -0.420 60.565 61.300 -0.526 0.000 1.227 85 I CB 0.696 37.984 38.000 -1.187 0.000 1.368 85 I HN 0.383 nan 8.210 nan 0.000 0.466 86 R N 6.853 127.202 120.500 -0.252 0.000 2.584 86 R HA 0.574 4.914 4.340 -0.000 0.000 0.276 86 R C -3.268 172.970 176.300 -0.103 0.000 1.046 86 R CA -1.715 54.329 56.100 -0.093 0.000 0.906 86 R CB 2.111 32.439 30.300 0.046 0.000 1.215 86 R HN 0.162 nan 8.270 nan 0.000 0.449 87 P HA 0.075 nan 4.420 nan 0.000 0.275 87 P C 0.497 177.850 177.300 0.088 0.000 1.227 87 P CA -0.517 62.534 63.100 -0.082 0.000 0.781 87 P CB 0.662 32.225 31.700 -0.228 0.000 0.906 88 M N 1.018 120.714 119.600 0.159 0.000 2.080 88 M HA -0.099 4.381 4.480 -0.000 0.000 0.260 88 M C 0.868 177.262 176.300 0.157 0.000 1.068 88 M CA 1.533 56.923 55.300 0.150 0.000 1.109 88 M CB -1.410 31.270 32.600 0.134 0.000 1.342 88 M HN 0.460 nan 8.290 nan 0.000 0.405 89 D N 0.186 120.725 120.400 0.232 0.000 2.295 89 D HA 0.002 4.642 4.640 -0.000 0.000 0.248 89 D C -0.526 175.887 176.300 0.188 0.000 1.154 89 D CA -0.169 53.963 54.000 0.220 0.000 0.857 89 D CB -0.154 40.832 40.800 0.311 0.000 1.117 89 D HN 0.295 nan 8.370 nan 0.000 0.468 90 N N 1.957 120.733 118.700 0.127 0.000 3.007 90 N HA -0.035 4.705 4.740 -0.000 0.000 0.329 90 N C -0.171 175.403 175.510 0.107 0.000 1.209 90 N CA -0.059 53.049 53.050 0.097 0.000 1.176 90 N CB 0.089 38.613 38.487 0.062 0.000 1.426 90 N HN 0.372 nan 8.380 nan 0.000 0.554 91 S N 0.251 116.042 115.700 0.153 0.000 2.617 91 S HA 0.466 4.936 4.470 -0.000 0.000 0.269 91 S C 0.380 175.079 174.600 0.165 0.000 1.292 91 S CA -1.093 57.187 58.200 0.134 0.000 1.010 91 S CB 1.813 65.097 63.200 0.140 0.000 0.944 91 S HN 0.338 nan 8.310 nan 0.000 0.536 92 A N 1.325 124.139 122.820 -0.010 0.000 2.276 92 A HA 0.604 4.924 4.320 -0.000 0.000 0.300 92 A C -1.091 176.336 177.584 -0.260 0.000 1.235 92 A CA -0.612 51.385 52.037 -0.067 0.000 0.867 92 A CB -0.219 18.701 19.000 -0.134 0.000 1.137 92 A HN 0.729 nan 8.150 nan 0.000 0.527 93 W N 0.281 121.309 121.300 -0.452 0.000 2.929 93 W HA 0.684 5.344 4.660 -0.000 0.000 0.345 93 W C 0.021 176.040 176.519 -0.833 0.000 1.151 93 W CA -0.206 56.672 57.345 -0.778 0.000 1.111 93 W CB 1.861 30.617 29.460 -1.174 0.000 1.449 93 W HN 0.526 nan 8.180 nan 0.000 0.572 94 T N 0.918 114.909 114.554 -0.939 0.000 2.893 94 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 94 T C -0.895 173.386 174.700 -0.698 0.000 1.028 94 T CA -0.586 60.998 62.100 -0.860 0.000 0.995 94 T CB 1.417 69.573 68.868 -1.187 0.000 1.051 94 T HN 0.202 nan 8.240 nan 0.000 0.470 95 T N 2.824 117.227 114.554 -0.252 0.000 2.756 95 T HA 0.455 4.804 4.350 -0.000 0.000 0.290 95 T C -0.881 173.823 174.700 0.008 0.000 0.985 95 T CA -0.647 61.475 62.100 0.036 0.000 0.955 95 T CB 0.746 69.746 68.868 0.220 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.391 123.822 120.400 0.051 0.000 2.375 96 D HA 0.208 4.848 4.640 -0.000 0.000 0.259 96 D C -0.329 176.026 176.300 0.091 0.000 1.235 96 D CA -0.556 53.488 54.000 0.072 0.000 0.924 96 D CB 0.111 40.939 40.800 0.048 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.325 121.064 118.700 0.065 0.000 2.614 97 N HA -0.199 4.541 4.740 -0.000 0.000 0.276 97 N C 1.065 176.439 175.510 -0.227 0.000 1.119 97 N CA 1.452 54.559 53.050 0.095 0.000 0.742 97 N CB -0.634 37.971 38.487 0.196 0.000 0.900 97 N HN 0.753 nan 8.380 nan 0.000 0.549 98 G N -1.705 106.763 108.800 -0.555 0.000 2.212 98 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 98 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 98 G C 0.128 174.856 174.900 -0.286 0.000 0.978 98 G CA 0.429 44.836 45.100 -1.155 0.000 0.632 98 G HN 0.653 nan 8.290 nan 0.000 0.537 99 V N 0.578 120.465 119.914 -0.045 0.000 2.398 99 V HA 0.666 4.786 4.120 -0.000 0.000 0.286 99 V C -0.442 175.856 176.094 0.340 0.000 1.026 99 V CA -0.697 61.670 62.300 0.112 0.000 0.868 99 V CB 1.599 33.537 31.823 0.192 0.000 0.982 99 V HN 0.288 nan 8.190 nan 0.000 0.443 100 F N 7.834 127.893 119.950 0.182 0.000 2.359 100 F HA 0.635 5.162 4.527 -0.000 0.000 0.369 100 F C -0.442 175.596 175.800 0.397 0.000 1.084 100 F CA -0.950 57.167 58.000 0.195 0.000 1.096 100 F CB 0.578 39.578 39.000 -0.001 0.000 1.335 100 F HN 0.575 nan 8.300 nan 0.000 0.457 101 Y N 2.477 122.728 120.300 -0.081 0.000 2.509 101 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 101 Y C -0.505 175.052 175.900 -0.571 0.000 1.038 101 Y CA -1.916 56.099 58.100 -0.142 0.000 1.089 101 Y CB 0.730 39.064 38.460 -0.210 0.000 1.241 101 Y HN 0.287 nan 8.280 nan 0.000 0.468 102 K N 1.929 121.701 120.400 -1.047 0.000 2.350 102 K HA 0.103 4.423 4.320 -0.000 0.000 0.279 102 K C 0.126 176.280 176.600 -0.743 0.000 1.027 102 K CA 0.138 55.482 56.287 -1.572 0.000 0.969 102 K CB 0.381 31.927 32.500 -1.589 0.000 0.954 102 K HN 0.994 nan 8.250 nan 0.000 0.474 103 N N 1.553 119.840 118.700 -0.688 0.000 2.550 103 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 103 N C -0.653 174.721 175.510 -0.227 0.000 1.110 103 N CA 0.438 53.261 53.050 -0.378 0.000 0.912 103 N CB 0.259 38.550 38.487 -0.326 0.000 0.968 103 N HN 0.409 nan 8.380 nan 0.000 0.448 104 D N 0.039 120.275 120.400 -0.274 0.000 2.601 104 D HA 0.193 4.833 4.640 -0.000 0.000 0.230 104 D C -0.223 176.001 176.300 -0.126 0.000 1.106 104 D CA -0.572 53.334 54.000 -0.157 0.000 0.873 104 D CB 2.574 43.289 40.800 -0.143 0.000 1.515 104 D HN -0.184 nan 8.370 nan 0.000 0.468 105 V N -1.584 118.298 119.914 -0.055 0.000 3.036 105 V HA 0.962 5.081 4.120 -0.000 0.000 0.308 105 V C 0.450 176.540 176.094 -0.007 0.000 1.070 105 V CA -0.003 62.282 62.300 -0.024 0.000 1.056 105 V CB 0.888 32.705 31.823 -0.010 0.000 1.084 105 V HN 0.836 nan 8.190 nan 0.000 0.471 106 G N 1.840 110.652 108.800 0.020 0.000 2.348 106 G HA2 0.174 4.134 3.960 -0.000 0.000 0.606 106 G HA3 0.174 4.134 3.960 -0.000 0.000 0.606 106 G C -0.541 174.421 174.900 0.103 0.000 1.466 106 G CA -0.411 44.720 45.100 0.052 0.000 0.950 106 G HN 1.636 nan 8.290 nan 0.000 0.657 107 S N 0.458 116.219 115.700 0.102 0.000 3.900 107 S HA 0.319 4.789 4.470 -0.000 0.000 0.248 107 S C 0.144 174.851 174.600 0.177 0.000 1.310 107 S CA -0.249 58.026 58.200 0.125 0.000 0.915 107 S CB -0.172 63.071 63.200 0.071 0.000 1.588 107 S HN 0.753 nan 8.310 nan 0.000 0.472 108 W N 2.587 123.927 121.300 0.068 0.000 2.112 108 W HA 0.501 5.161 4.660 -0.000 0.000 0.349 108 W C 0.410 177.010 176.519 0.135 0.000 1.289 108 W CA 0.544 57.953 57.345 0.107 0.000 1.256 108 W CB 0.463 30.010 29.460 0.146 0.000 1.148 108 W HN 0.560 nan 8.180 nan 0.000 0.590 109 G N 1.846 110.029 108.800 -1.028 0.000 2.728 109 G HA2 0.586 4.546 3.960 -0.000 0.000 0.294 109 G HA3 0.586 4.546 3.960 -0.000 0.000 0.294 109 G C -0.942 173.092 174.900 -1.444 0.000 1.398 109 G CA 0.014 44.536 45.100 -0.963 0.000 1.183 109 G HN 1.228 nan 8.290 nan 0.000 0.578 110 G N -0.428 107.608 108.800 -1.274 0.000 2.356 110 G HA2 0.605 4.565 3.960 -0.000 0.000 0.281 110 G HA3 0.605 4.565 3.960 -0.000 0.000 0.281 110 G C -1.140 173.620 174.900 -0.233 0.000 1.246 110 G CA -0.196 44.492 45.100 -0.686 0.000 0.889 110 G HN 0.831 nan 8.290 nan 0.000 0.486 111 T N 1.279 115.858 114.554 0.041 0.000 2.823 111 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 111 T C -0.280 174.510 174.700 0.150 0.000 0.998 111 T CA -0.289 61.857 62.100 0.076 0.000 0.994 111 T CB 1.158 70.042 68.868 0.027 0.000 0.960 111 T HN 0.360 nan 8.240 nan 0.000 0.448 112 I N 3.326 123.920 120.570 0.040 0.000 2.328 112 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 112 I C 1.063 177.084 176.117 -0.161 0.000 1.012 112 I CA -0.423 60.822 61.300 -0.092 0.000 1.195 112 I CB 0.768 38.644 38.000 -0.207 0.000 1.350 112 I HN 0.701 nan 8.210 nan 0.000 0.464 113 G N 7.402 116.123 108.800 -0.133 0.000 2.403 113 G HA2 0.478 4.437 3.960 -0.000 0.000 0.259 113 G HA3 0.478 4.437 3.960 -0.000 0.000 0.259 113 G C -0.263 174.361 174.900 -0.459 0.000 1.244 113 G CA -0.324 44.607 45.100 -0.282 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.176 122.345 120.570 -0.669 0.000 2.355 114 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 114 I C -0.854 174.877 176.117 -0.644 0.000 0.999 114 I CA -1.216 59.788 61.300 -0.494 0.000 1.163 114 I CB 0.711 38.521 38.000 -0.317 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.226 124.485 120.300 -0.068 0.000 2.524 115 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 115 Y C 0.332 176.224 175.900 -0.013 0.000 1.012 115 Y CA -1.258 56.819 58.100 -0.037 0.000 1.068 115 Y CB 1.528 39.969 38.460 -0.031 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.874 121.876 119.914 0.147 0.000 2.529 116 V HA -0.039 4.081 4.120 -0.000 0.000 0.292 116 V C -0.163 175.999 176.094 0.113 0.000 1.028 116 V CA 0.081 62.439 62.300 0.098 0.000 1.074 116 V CB 0.515 32.371 31.823 0.056 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.570 125.047 120.400 0.129 0.000 2.468 117 D HA 0.483 5.123 4.640 -0.000 0.000 0.218 117 D C 0.419 176.769 176.300 0.084 0.000 1.155 117 D CA 1.135 55.205 54.000 0.116 0.000 0.924 117 D CB 0.129 41.024 40.800 0.159 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.369 112.198 108.800 0.050 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 -0.214 174.705 174.900 0.032 0.000 1.134 118 G CA -0.375 44.742 45.100 0.028 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.588 120.398 119.800 0.018 0.000 2.247 119 Q HA 0.414 4.754 4.340 -0.000 0.000 0.288 119 Q C 0.396 176.405 176.000 0.015 0.000 1.079 119 Q CA 1.059 56.870 55.803 0.014 0.000 0.932 119 Q CB 0.413 29.155 28.738 0.007 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.873 122.681 119.800 0.013 0.000 2.506 120 Q HA 0.121 4.460 4.340 -0.000 0.000 0.380 120 Q C -0.049 175.945 176.000 -0.010 0.000 0.867 120 Q CA 0.222 56.031 55.803 0.010 0.000 1.093 120 Q CB 0.774 29.526 28.738 0.022 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.051 111.500 114.554 -0.006 0.000 3.163 121 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 121 T C 0.908 175.603 174.700 -0.008 0.000 1.156 121 T CA 0.587 62.681 62.100 -0.010 0.000 1.072 121 T CB -0.050 68.815 68.868 -0.005 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.952 119.649 118.700 -0.004 0.000 2.236 122 N HA 0.048 4.787 4.740 -0.000 0.000 0.196 122 N C -0.224 175.289 175.510 0.006 0.000 1.114 122 N CA 0.059 53.111 53.050 0.003 0.000 0.859 122 N CB 0.414 38.905 38.487 0.007 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.458 119.005 114.554 -0.012 0.000 2.831 123 T HA 0.047 4.397 4.350 -0.000 0.000 0.291 123 T C -2.238 172.480 174.700 0.030 0.000 0.981 123 T CA -0.566 61.523 62.100 -0.018 0.000 1.174 123 T CB 0.757 69.546 68.868 -0.130 0.000 0.929 123 T HN 0.173 nan 8.240 nan 0.000 0.532 124 P HA 0.173 nan 4.420 nan 0.000 0.266 124 P C -2.622 174.785 177.300 0.178 0.000 1.195 124 P CA -1.442 61.725 63.100 0.111 0.000 0.768 124 P CB -0.255 31.510 31.700 0.108 0.000 0.838 125 P HA 0.324 nan 4.420 nan 0.000 0.269 125 P C 0.455 177.853 177.300 0.163 0.000 1.215 125 P CA 0.705 63.887 63.100 0.137 0.000 0.780 125 P CB 0.245 31.988 31.700 0.071 0.000 0.898 126 G N 1.018 109.929 108.800 0.185 0.000 2.352 126 G HA2 0.049 4.009 3.960 -0.000 0.000 0.283 126 G HA3 0.049 4.009 3.960 -0.000 0.000 0.283 126 G C -1.797 173.142 174.900 0.065 0.000 1.308 126 G CA -0.717 44.410 45.100 0.046 0.000 0.892 126 G HN 0.438 nan 8.290 nan 0.000 0.504 127 N N 0.552 119.180 118.700 -0.121 0.000 2.476 127 N HA 0.484 5.224 4.740 -0.000 0.000 0.257 127 N C -1.362 174.041 175.510 -0.179 0.000 0.970 127 N CA -0.071 52.951 53.050 -0.046 0.000 0.938 127 N CB 1.404 39.865 38.487 -0.043 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.425 120.722 120.300 -0.004 0.000 2.387 128 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 128 Y C 0.889 176.787 175.900 -0.004 0.000 1.133 128 Y CA -0.432 57.668 58.100 0.001 0.000 1.152 128 Y CB 1.779 40.240 38.460 0.002 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.171 117.803 114.554 0.130 0.000 2.883 129 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 129 T C -1.905 172.824 174.700 0.049 0.000 1.158 129 T CA -0.713 61.425 62.100 0.064 0.000 1.007 129 T CB 1.945 70.829 68.868 0.025 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.947 123.173 121.223 0.005 0.000 2.504 130 L HA 0.571 4.911 4.340 -0.000 0.000 0.265 130 L C -0.794 176.046 176.870 -0.050 0.000 0.975 130 L CA -0.051 54.770 54.840 -0.030 0.000 0.864 130 L CB 1.393 43.413 42.059 -0.064 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.067 120.600 114.554 -0.036 0.000 2.799 131 T HA 0.704 5.053 4.350 -0.000 0.000 0.286 131 T C -0.331 174.334 174.700 -0.059 0.000 0.973 131 T CA -0.163 61.916 62.100 -0.034 0.000 1.035 131 T CB 0.839 69.704 68.868 -0.006 0.000 0.932 131 T HN 0.464 nan 8.240 nan 0.000 0.469 132 L N 2.912 124.097 121.223 -0.064 0.000 2.410 132 L HA 0.529 4.868 4.340 -0.000 0.000 0.270 132 L C -0.074 176.784 176.870 -0.019 0.000 0.983 132 L CA -0.864 53.928 54.840 -0.081 0.000 0.822 132 L CB 2.359 44.340 42.059 -0.130 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.732 115.283 114.554 -0.004 0.000 2.823 133 T HA 0.516 4.866 4.350 -0.000 0.000 0.279 133 T C 0.357 175.184 174.700 0.211 0.000 0.998 133 T CA -0.612 61.544 62.100 0.094 0.000 0.994 133 T CB 1.822 70.765 68.868 0.126 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.524 109.464 108.800 0.234 0.000 2.569 134 G HA2 0.603 4.563 3.960 -0.000 0.000 0.249 134 G HA3 0.603 4.563 3.960 -0.000 0.000 0.249 134 G C 0.155 175.277 174.900 0.371 0.000 1.216 134 G CA 0.030 45.308 45.100 0.296 0.000 0.845 134 G HN 1.080 nan 8.290 nan 0.000 0.568 135 G N -0.712 108.294 108.800 0.343 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 -1.352 173.609 174.900 0.102 0.000 1.297 135 G CA -0.373 44.705 45.100 -0.037 0.000 0.853 135 G HN 1.310 nan 8.290 nan 0.000 0.535 136 Y N -1.834 118.395 120.300 -0.119 0.000 2.562 136 Y HA 0.849 5.399 4.550 -0.000 0.000 0.343 136 Y C -0.423 175.512 175.900 0.059 0.000 1.025 136 Y CA -2.070 56.055 58.100 0.042 0.000 1.082 136 Y CB 1.877 40.340 38.460 0.004 0.000 1.264 136 Y HN 0.729 nan 8.280 nan 0.000 0.478 137 W N 2.852 124.244 121.300 0.154 0.000 2.478 137 W HA 0.782 5.442 4.660 -0.000 0.000 0.318 137 W C -1.530 174.981 176.519 -0.014 0.000 1.062 137 W CA -0.817 56.510 57.345 -0.029 0.000 1.210 137 W CB 1.796 31.074 29.460 -0.304 0.000 1.325 137 W HN 0.980 nan 8.180 nan 0.000 0.496 138 A N 0.000 122.458 122.820 -0.604 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.805 52.037 -0.387 0.000 0.836 138 A CB 0.000 18.904 19.000 -0.159 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486