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_F 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 0.000 174.242 174.900 -1.096 0.000 0.946 0 G CA 0.000 44.653 45.100 -0.746 0.000 0.502 1 S N -0.910 114.144 115.700 -1.077 0.000 2.568 1 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 1 S C -1.012 173.286 174.600 -0.504 0.000 1.089 1 S CA -0.789 57.044 58.200 -0.611 0.000 0.945 1 S CB 2.047 65.077 63.200 -0.285 0.000 1.077 1 S HN 1.439 nan 8.310 nan 0.000 0.485 2 F N 1.962 121.803 119.950 -0.183 0.000 2.404 2 F HA 0.565 5.092 4.527 -0.000 0.000 0.345 2 F C -0.162 175.559 175.800 -0.132 0.000 1.110 2 F CA -0.057 57.944 58.000 0.003 0.000 1.130 2 F CB 1.217 40.346 39.000 0.216 0.000 1.129 2 F HN 0.629 nan 8.300 nan 0.000 0.500 3 T N 8.089 121.967 114.554 -1.126 0.000 2.770 3 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 3 T C -2.652 171.182 174.700 -1.443 0.000 0.997 3 T CA -1.373 60.058 62.100 -1.114 0.000 0.949 3 T CB 1.084 69.241 68.868 -1.185 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 0.265 4 P C -0.424 176.691 177.300 -0.307 0.000 1.222 4 P CA 0.000 62.848 63.100 -0.421 0.000 0.767 4 P CB 0.487 32.158 31.700 -0.048 0.000 0.801 5 S N 2.794 118.372 115.700 -0.204 0.000 2.680 5 S HA 0.606 5.076 4.470 -0.000 0.000 0.140 5 S C -0.427 174.204 174.600 0.052 0.000 1.357 5 S CA 0.028 58.191 58.200 -0.061 0.000 1.201 5 S CB -0.670 62.508 63.200 -0.036 0.000 1.547 5 S HN 0.632 nan 8.310 nan 0.000 0.411 6 G N 1.304 110.147 108.800 0.071 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 -0.575 174.378 174.900 0.088 0.000 1.287 6 G CA 0.117 45.275 45.100 0.098 0.000 0.846 6 G HN 0.844 nan 8.290 nan 0.000 0.508 7 T N -1.992 112.613 114.554 0.085 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 0.072 0.000 0.992 7 T CA -0.248 61.892 62.100 0.067 0.000 1.015 7 T CB 1.689 70.588 68.868 0.050 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.410 115.995 114.554 0.053 0.000 2.749 8 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 8 T C 0.527 175.241 174.700 0.023 0.000 0.970 8 T CA -0.563 61.562 62.100 0.042 0.000 0.980 8 T CB 0.840 69.730 68.868 0.036 0.000 0.924 8 T HN 0.947 nan 8.240 nan 0.000 0.456 9 G N 1.345 110.153 108.800 0.013 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 -0.831 174.056 174.900 -0.021 0.000 1.170 9 G CA -0.417 44.681 45.100 -0.004 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.068 114.470 114.554 -0.026 0.000 2.971 10 T HA 0.543 4.893 4.350 -0.000 0.000 0.304 10 T C -0.650 174.027 174.700 -0.039 0.000 1.038 10 T CA -0.274 61.807 62.100 -0.031 0.000 1.007 10 T CB 1.398 70.256 68.868 -0.018 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.132 119.657 114.554 -0.048 0.000 2.801 11 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 11 T C -0.389 174.297 174.700 -0.023 0.000 1.020 11 T CA -0.655 61.415 62.100 -0.051 0.000 0.948 11 T CB 0.420 69.238 68.868 -0.084 0.000 0.962 11 T HN 0.329 nan 8.240 nan 0.000 0.465 12 K N 2.799 123.191 120.400 -0.013 0.000 2.235 12 K HA 0.664 4.984 4.320 -0.000 0.000 0.266 12 K C -0.894 175.717 176.600 0.018 0.000 0.980 12 K CA -0.714 55.580 56.287 0.012 0.000 0.849 12 K CB 1.697 34.202 32.500 0.008 0.000 1.098 12 K HN 0.389 nan 8.250 nan 0.000 0.445 13 L N 1.611 122.867 121.223 0.054 0.000 2.409 13 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 13 L C -1.185 175.752 176.870 0.112 0.000 0.980 13 L CA -0.059 54.811 54.840 0.051 0.000 0.826 13 L CB 2.202 44.269 42.059 0.014 0.000 1.268 13 L HN 0.535 nan 8.230 nan 0.000 0.407 14 T N 4.410 119.011 114.554 0.077 0.000 2.781 14 T HA 0.416 4.766 4.350 -0.000 0.000 0.305 14 T C -0.121 174.631 174.700 0.086 0.000 1.001 14 T CA -0.359 61.802 62.100 0.101 0.000 0.950 14 T CB 0.899 69.801 68.868 0.056 0.000 0.955 14 T HN 0.346 nan 8.240 nan 0.000 0.471 15 V N 4.961 124.959 119.914 0.139 0.000 2.614 15 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 15 V C 0.898 177.035 176.094 0.072 0.000 1.049 15 V CA -0.337 62.005 62.300 0.070 0.000 1.038 15 V CB 0.854 32.699 31.823 0.036 0.000 0.980 15 V HN 1.103 nan 8.190 nan 0.000 0.481 16 T N 1.129 115.705 114.554 0.036 0.000 2.812 16 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 16 T C -0.621 174.090 174.700 0.018 0.000 1.159 16 T CA -1.018 61.100 62.100 0.030 0.000 1.008 16 T CB 1.974 70.856 68.868 0.023 0.000 1.289 16 T HN 0.449 nan 8.240 nan 0.000 0.514 17 E N 0.558 120.768 120.200 0.016 0.000 2.376 17 E HA 0.190 4.540 4.350 -0.000 0.000 0.254 17 E C 1.068 177.672 176.600 0.007 0.000 1.213 17 E CA -0.394 56.013 56.400 0.011 0.000 0.945 17 E CB 0.657 30.363 29.700 0.010 0.000 1.057 17 E HN 0.879 nan 8.360 nan 0.000 0.479 18 E N 0.191 120.394 120.200 0.004 0.000 2.171 18 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 18 E C 0.547 177.149 176.600 0.003 0.000 0.997 18 E CA 0.729 57.130 56.400 0.003 0.000 0.810 18 E CB -0.010 29.691 29.700 0.002 0.000 0.738 18 E HN 0.386 nan 8.360 nan 0.000 0.467 19 C N 2.461 121.764 119.300 0.004 0.000 2.168 19 C HA 0.380 4.840 4.460 -0.000 0.000 0.333 19 C C -0.417 174.576 174.990 0.005 0.000 1.106 19 C CA -0.615 58.405 59.018 0.004 0.000 1.574 19 C CB -1.342 26.400 27.740 0.004 0.000 2.055 19 C HN 0.341 nan 8.230 nan 0.000 0.473 20 Q N 4.870 124.673 119.800 0.005 0.000 2.333 20 Q HA 0.637 4.977 4.340 -0.000 0.000 0.265 20 Q C -1.439 174.564 176.000 0.005 0.000 0.989 20 Q CA -0.621 55.185 55.803 0.006 0.000 0.842 20 Q CB 1.616 30.358 28.738 0.007 0.000 1.262 20 Q HN 0.566 nan 8.270 nan 0.000 0.451 21 V N 3.303 123.220 119.914 0.006 0.000 2.318 21 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 21 V C 0.012 176.108 176.094 0.004 0.000 1.030 21 V CA -0.754 61.549 62.300 0.004 0.000 0.844 21 V CB 0.496 32.321 31.823 0.004 0.000 1.015 21 V HN 0.737 nan 8.190 nan 0.000 0.460 22 R N 3.269 123.771 120.500 0.003 0.000 2.390 22 R HA 0.616 4.956 4.340 -0.000 0.000 0.291 22 R C -0.764 175.537 176.300 0.002 0.000 1.070 22 R CA -0.120 55.981 56.100 0.003 0.000 1.014 22 R CB 1.419 31.720 30.300 0.002 0.000 1.007 22 R HN 0.591 nan 8.270 nan 0.000 0.466 23 V N 3.210 123.125 119.914 0.002 0.000 2.380 23 V HA 0.530 4.650 4.120 -0.000 0.000 0.272 23 V C -0.106 175.988 176.094 0.000 0.000 1.011 23 V CA -0.382 61.918 62.300 0.001 0.000 0.826 23 V CB 1.133 32.957 31.823 0.001 0.000 1.040 23 V HN 0.922 nan 8.190 nan 0.000 0.441 24 G N 2.936 111.735 108.800 -0.000 0.000 3.110 24 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.506 24 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.506 24 G C 0.196 175.095 174.900 -0.002 0.000 1.077 24 G CA -0.161 44.938 45.100 -0.001 0.000 0.960 24 G HN 0.654 nan 8.290 nan 0.000 0.434 25 D N 0.060 120.459 120.400 -0.002 0.000 2.680 25 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 25 D C 2.535 178.832 176.300 -0.004 0.000 1.059 25 D CA 1.592 55.590 54.000 -0.003 0.000 0.948 25 D CB 0.223 41.021 40.800 -0.004 0.000 0.871 25 D HN 0.475 nan 8.370 nan 0.000 0.466 26 L N 0.920 122.140 121.223 -0.004 0.000 2.137 26 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 26 L C 1.367 178.235 176.870 -0.005 0.000 1.085 26 L CA 1.330 56.167 54.840 -0.005 0.000 0.760 26 L CB -1.073 40.984 42.059 -0.004 0.000 0.893 26 L HN 0.065 nan 8.230 nan 0.000 0.434 27 T N -2.208 112.344 114.554 -0.003 0.000 2.759 27 T HA 0.084 4.434 4.350 -0.000 0.000 0.273 27 T C 0.158 174.857 174.700 -0.002 0.000 0.938 27 T CA -0.105 61.995 62.100 -0.001 0.000 1.197 27 T CB -0.083 68.785 68.868 0.001 0.000 0.887 27 T HN 0.082 nan 8.240 nan 0.000 0.540 28 V N 3.897 123.809 119.914 -0.003 0.000 2.267 28 V HA 0.676 4.796 4.120 -0.000 0.000 0.254 28 V C 0.354 176.447 176.094 -0.002 0.000 1.144 28 V CA -0.505 61.790 62.300 -0.008 0.000 0.992 28 V CB -1.179 30.633 31.823 -0.019 0.000 1.199 28 V HN 1.181 nan 8.190 nan 0.000 0.493 29 A N 5.813 128.633 122.820 0.000 0.000 2.282 29 A HA 0.918 5.238 4.320 -0.000 0.000 0.319 29 A C -0.244 177.339 177.584 -0.002 0.000 1.121 29 A CA -0.813 51.228 52.037 0.007 0.000 0.836 29 A CB 1.358 20.364 19.000 0.010 0.000 1.146 29 A HN 0.797 nan 8.150 nan 0.000 0.494 30 K N -0.290 120.108 120.400 -0.002 0.000 2.557 30 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 30 K C -0.567 176.026 176.600 -0.011 0.000 0.933 30 K CA -0.220 56.059 56.287 -0.013 0.000 0.820 30 K CB 1.977 34.460 32.500 -0.028 0.000 1.330 30 K HN 0.911 nan 8.250 nan 0.000 0.432 31 T N 0.028 114.577 114.554 -0.010 0.000 2.909 31 T HA 0.256 4.605 4.350 -0.000 0.000 0.289 31 T C 0.935 175.625 174.700 -0.017 0.000 1.005 31 T CA -0.309 61.787 62.100 -0.007 0.000 1.084 31 T CB 0.978 69.844 68.868 -0.003 0.000 0.975 31 T HN 0.646 nan 8.240 nan 0.000 0.509 32 R N 2.126 122.617 120.500 -0.015 0.000 2.185 32 R HA -0.068 4.272 4.340 -0.000 0.000 0.247 32 R C 2.546 178.834 176.300 -0.019 0.000 1.159 32 R CA 1.522 57.608 56.100 -0.023 0.000 0.988 32 R CB -0.918 29.375 30.300 -0.013 0.000 0.871 32 R HN 0.848 nan 8.270 nan 0.000 0.458 33 G N 1.158 109.951 108.800 -0.012 0.000 2.408 33 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 33 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 33 G C 1.165 176.059 174.900 -0.009 0.000 1.150 33 G CA 0.186 45.281 45.100 -0.008 0.000 0.776 33 G HN 0.381 nan 8.290 nan 0.000 0.542 34 Q N -0.123 119.670 119.800 -0.011 0.000 2.472 34 Q HA 0.225 4.565 4.340 -0.000 0.000 0.208 34 Q C 1.255 177.248 176.000 -0.012 0.000 0.958 34 Q CA -0.019 55.779 55.803 -0.009 0.000 0.932 34 Q CB -0.020 28.713 28.738 -0.010 0.000 1.007 34 Q HN 0.377 nan 8.270 nan 0.000 0.508 35 L N 2.894 124.104 121.223 -0.022 0.000 2.930 35 L HA 0.060 4.400 4.340 -0.000 0.000 0.250 35 L C 0.903 177.767 176.870 -0.011 0.000 1.320 35 L CA -0.257 54.566 54.840 -0.027 0.000 1.163 35 L CB -1.138 40.889 42.059 -0.053 0.000 1.542 35 L HN 0.209 nan 8.230 nan 0.000 0.428 36 T N -4.337 110.216 114.554 -0.001 0.000 2.754 36 T HA 0.090 4.440 4.350 -0.000 0.000 0.286 36 T C 0.147 174.855 174.700 0.014 0.000 0.997 36 T CA -0.812 61.291 62.100 0.005 0.000 0.982 36 T CB 1.525 70.396 68.868 0.005 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.010 120.397 120.400 0.012 0.000 2.414 37 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 37 D C 1.219 177.533 176.300 0.023 0.000 1.129 37 D CA 1.269 55.280 54.000 0.018 0.000 0.885 37 D CB 0.139 40.942 40.800 0.005 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.043 124.885 122.820 0.038 0.000 3.661 38 A HA -0.184 4.136 4.320 -0.000 0.000 0.269 38 A C 1.008 178.666 177.584 0.123 0.000 1.056 38 A CA 1.119 53.177 52.037 0.035 0.000 1.159 38 A CB -2.402 16.578 19.000 -0.032 0.000 1.105 38 A HN 1.318 nan 8.150 nan 0.000 0.907 39 A N 0.770 123.650 122.820 0.099 0.000 2.545 39 A HA 0.479 4.799 4.320 -0.000 0.000 0.253 39 A C -1.497 176.175 177.584 0.145 0.000 1.074 39 A CA 0.161 52.256 52.037 0.097 0.000 0.760 39 A CB -0.261 18.764 19.000 0.041 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 -0.097 0.000 1.281 40 P CA -0.278 62.830 63.100 0.013 0.000 0.781 40 P CB 0.993 32.736 31.700 0.072 0.000 0.903 41 I N 2.543 122.999 120.570 -0.189 0.000 6.622 41 I HA 0.305 4.475 4.170 -0.000 0.000 0.221 41 I C 1.726 177.748 176.117 -0.157 0.000 0.836 41 I CA 0.090 61.305 61.300 -0.141 0.000 1.756 41 I CB -1.399 36.520 38.000 -0.136 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.299 110.004 108.800 -0.159 0.000 2.583 42 G HA2 0.664 4.624 3.960 -0.000 0.000 0.280 42 G HA3 0.664 4.624 3.960 -0.000 0.000 0.280 42 G C -2.746 172.040 174.900 -0.190 0.000 1.376 42 G CA -0.742 44.274 45.100 -0.140 0.000 1.043 42 G HN 0.352 nan 8.290 nan 0.000 0.538 43 P HA 0.470 nan 4.420 nan 0.000 0.349 43 P C -1.573 175.662 177.300 -0.107 0.000 1.466 43 P CA -0.580 62.432 63.100 -0.146 0.000 1.360 43 P CB 3.006 34.640 31.700 -0.110 0.000 2.250 44 V N 1.342 121.193 119.914 -0.104 0.000 2.409 44 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 44 V C 0.380 176.456 176.094 -0.031 0.000 1.020 44 V CA -0.274 61.983 62.300 -0.072 0.000 0.848 44 V CB 1.534 33.300 31.823 -0.095 0.000 0.990 44 V HN 0.506 nan 8.190 nan 0.000 0.430 45 T N 4.457 118.998 114.554 -0.022 0.000 2.832 45 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 45 T C -0.133 174.575 174.700 0.013 0.000 0.968 45 T CA -0.231 61.858 62.100 -0.018 0.000 1.107 45 T CB 1.319 70.169 68.868 -0.031 0.000 0.916 45 T HN 0.385 nan 8.240 nan 0.000 0.517 46 V N 3.588 123.509 119.914 0.012 0.000 2.487 46 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 46 V C -0.371 175.713 176.094 -0.017 0.000 1.028 46 V CA -0.728 61.627 62.300 0.092 0.000 0.860 46 V CB 1.779 33.823 31.823 0.369 0.000 0.991 46 V HN 0.751 nan 8.190 nan 0.000 0.427 47 Q N 3.583 123.411 119.800 0.046 0.000 2.674 47 Q HA 0.652 4.991 4.340 -0.000 0.000 0.249 47 Q C -0.439 175.609 176.000 0.080 0.000 1.011 47 Q CA -0.119 55.690 55.803 0.010 0.000 0.734 47 Q CB 1.441 30.176 28.738 -0.004 0.000 1.201 47 Q HN 0.942 nan 8.270 nan 0.000 0.498 48 A N 3.979 126.873 122.820 0.123 0.000 2.328 48 A HA 0.764 5.084 4.320 -0.000 0.000 0.284 48 A C -1.011 176.635 177.584 0.102 0.000 1.160 48 A CA -0.238 51.898 52.037 0.164 0.000 0.818 48 A CB 0.338 19.497 19.000 0.265 0.000 1.087 48 A HN 0.689 nan 8.150 nan 0.000 0.504 49 L N 1.387 122.663 121.223 0.088 0.000 2.409 49 L HA 0.677 5.017 4.340 -0.000 0.000 0.262 49 L C 1.071 177.970 176.870 0.049 0.000 0.992 49 L CA -0.167 54.706 54.840 0.056 0.000 0.817 49 L CB 2.095 44.178 42.059 0.039 0.000 1.350 49 L HN 1.161 nan 8.230 nan 0.000 0.411 50 G N 0.925 109.743 108.800 0.028 0.000 2.179 50 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.257 50 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.257 50 G C 0.223 175.119 174.900 -0.007 0.000 1.010 50 G CA 0.320 45.425 45.100 0.008 0.000 0.736 50 G HN 0.648 nan 8.290 nan 0.000 0.513 51 C N 0.207 119.516 119.300 0.015 0.000 2.422 51 C HA 0.309 4.769 4.460 -0.000 0.000 0.301 51 C C 1.647 176.636 174.990 -0.001 0.000 1.444 51 C CA -0.300 58.720 59.018 0.002 0.000 1.771 51 C CB -1.394 26.389 27.740 0.071 0.000 2.834 51 C HN 0.576 nan 8.230 nan 0.000 0.545 52 N N 1.129 119.820 118.700 -0.015 0.000 2.467 52 N HA 0.104 4.844 4.740 -0.000 0.000 0.184 52 N C 1.190 176.682 175.510 -0.031 0.000 1.106 52 N CA 0.704 53.747 53.050 -0.011 0.000 0.892 52 N CB 0.168 38.650 38.487 -0.008 0.000 0.969 52 N HN 0.600 nan 8.380 nan 0.000 0.454 53 A N -0.391 122.393 122.820 -0.060 0.000 2.628 53 A HA 0.310 4.630 4.320 -0.000 0.000 0.267 53 A C 0.410 177.933 177.584 -0.101 0.000 1.159 53 A CA -0.308 51.684 52.037 -0.074 0.000 0.972 53 A CB 0.660 19.610 19.000 -0.082 0.000 1.211 53 A HN -0.047 nan 8.150 nan 0.000 0.576 54 R N -0.299 120.139 120.500 -0.103 0.000 2.912 54 R HA 0.502 4.842 4.340 -0.000 0.000 0.262 54 R C -1.090 175.199 176.300 -0.018 0.000 1.057 54 R CA -0.609 55.425 56.100 -0.110 0.000 0.981 54 R CB 1.017 31.151 30.300 -0.278 0.000 1.201 54 R HN 0.315 nan 8.270 nan 0.000 0.484 55 Q N 1.072 120.897 119.800 0.042 0.000 2.360 55 Q HA 0.266 4.605 4.340 -0.000 0.000 0.254 55 Q C -0.397 175.684 176.000 0.136 0.000 0.975 55 Q CA -0.496 55.334 55.803 0.046 0.000 0.912 55 Q CB 1.803 30.567 28.738 0.044 0.000 1.212 55 Q HN 0.252 nan 8.270 nan 0.000 0.452 56 V N 2.142 122.105 119.914 0.082 0.000 2.694 56 V HA 0.260 4.380 4.120 -0.000 0.000 0.306 56 V C 0.257 176.508 176.094 0.261 0.000 1.054 56 V CA 0.361 62.784 62.300 0.205 0.000 1.161 56 V CB 0.388 32.359 31.823 0.246 0.000 0.916 56 V HN 0.839 nan 8.190 nan 0.000 0.490 57 A N 5.518 128.619 122.820 0.467 0.000 2.587 57 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 57 A C -1.670 176.266 177.584 0.586 0.000 1.087 57 A CA -0.611 51.781 52.037 0.591 0.000 0.692 57 A CB 1.565 20.996 19.000 0.718 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.037 122.514 121.223 0.424 0.000 2.362 58 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 58 L C -0.158 176.646 176.870 -0.111 0.000 0.998 58 L CA -0.396 54.556 54.840 0.186 0.000 0.820 58 L CB 1.657 43.805 42.059 0.149 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 K N 2.367 122.546 120.400 -0.368 0.000 2.358 59 K HA 0.850 5.170 4.320 -0.000 0.000 0.260 59 K C -0.728 175.738 176.600 -0.223 0.000 0.956 59 K CA -0.325 55.651 56.287 -0.517 0.000 0.834 59 K CB 1.596 33.381 32.500 -1.190 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.637 126.396 122.820 -0.102 0.000 2.316 60 A HA 0.314 4.634 4.320 -0.000 0.000 0.284 60 A C -0.653 176.918 177.584 -0.021 0.000 1.115 60 A CA -0.580 51.440 52.037 -0.028 0.000 0.812 60 A CB 0.302 19.380 19.000 0.130 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.796 121.186 120.400 -0.017 0.000 2.419 61 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 61 D C 1.592 177.903 176.300 0.019 0.000 1.165 61 D CA 1.210 55.210 54.000 0.000 0.000 0.882 61 D CB 0.605 41.406 40.800 0.002 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.927 113.650 114.554 0.039 0.000 2.849 62 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 62 T C 0.746 175.497 174.700 0.085 0.000 1.066 62 T CA 1.103 63.246 62.100 0.072 0.000 1.130 62 T CB -0.146 68.766 68.868 0.072 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.526 120.963 120.400 0.062 0.000 2.370 63 D HA 0.083 4.723 4.640 -0.000 0.000 0.230 63 D C 0.745 177.052 176.300 0.011 0.000 1.143 63 D CA -0.185 53.876 54.000 0.102 0.000 0.834 63 D CB -0.248 40.611 40.800 0.099 0.000 0.944 63 D HN 0.249 nan 8.370 nan 0.000 0.504 64 N N -0.331 118.250 118.700 -0.198 0.000 2.143 64 N HA 0.147 4.887 4.740 -0.000 0.000 0.222 64 N C -0.915 174.072 175.510 -0.872 0.000 1.264 64 N CA -0.206 52.524 53.050 -0.534 0.000 0.897 64 N CB 1.416 39.800 38.487 -0.171 0.000 1.092 64 N HN 0.216 nan 8.380 nan 0.000 0.516 65 F N 1.012 120.493 119.950 -0.781 0.000 2.654 65 F HA 0.490 5.016 4.527 -0.000 0.000 0.308 65 F C -1.682 174.080 175.800 -0.063 0.000 1.108 65 F CA -0.671 57.016 58.000 -0.521 0.000 0.957 65 F CB 1.965 40.721 39.000 -0.407 0.000 1.309 65 F HN -0.166 nan 8.300 nan 0.000 0.446 66 E N 3.757 123.368 120.200 -0.982 0.000 2.647 66 E HA 0.277 4.627 4.350 -0.000 0.000 0.320 66 E C -1.513 174.686 176.600 -0.667 0.000 0.951 66 E CA -0.449 55.649 56.400 -0.502 0.000 0.809 66 E CB 1.176 30.929 29.700 0.088 0.000 1.295 66 E HN 0.614 nan 8.360 nan 0.000 0.407 67 Q N 2.454 121.965 119.800 -0.482 0.000 2.464 67 Q HA -0.156 4.184 4.340 -0.000 0.000 0.304 67 Q C 0.392 176.205 176.000 -0.313 0.000 1.401 67 Q CA 1.849 57.502 55.803 -0.251 0.000 0.806 67 Q CB -1.863 26.789 28.738 -0.144 0.000 1.134 67 Q HN 1.338 nan 8.270 nan 0.000 0.411 68 G N -0.074 108.536 108.800 -0.316 0.000 2.323 68 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.292 68 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.292 68 G C -0.186 174.600 174.900 -0.191 0.000 1.040 68 G CA 0.708 45.837 45.100 0.048 0.000 0.942 68 G HN 0.207 nan 8.290 nan 0.000 0.506 69 K N -0.811 119.151 120.400 -0.730 0.000 2.553 69 K HA 0.461 4.780 4.320 -0.000 0.000 0.250 69 K C -0.676 175.792 176.600 -0.220 0.000 0.953 69 K CA -0.665 55.467 56.287 -0.257 0.000 0.800 69 K CB 1.498 33.971 32.500 -0.046 0.000 1.243 69 K HN 0.079 nan 8.250 nan 0.000 0.435 70 F N 3.344 123.422 119.950 0.214 0.000 2.397 70 F HA 0.547 5.074 4.527 -0.000 0.000 0.331 70 F C 0.284 176.154 175.800 0.116 0.000 1.090 70 F CA -0.541 57.502 58.000 0.072 0.000 1.065 70 F CB 0.862 39.874 39.000 0.021 0.000 1.184 70 F HN 0.409 nan 8.300 nan 0.000 0.499 71 F N 0.419 120.485 119.950 0.192 0.000 2.703 71 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 71 F C -2.229 173.559 175.800 -0.020 0.000 1.126 71 F CA -1.630 56.345 58.000 -0.043 0.000 0.959 71 F CB 0.309 39.041 39.000 -0.447 0.000 1.297 71 F HN 0.123 nan 8.300 nan 0.000 0.441 72 L N 3.137 124.484 121.223 0.207 0.000 2.371 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 72 L C -0.296 176.785 176.870 0.352 0.000 1.124 72 L CA -0.302 54.656 54.840 0.197 0.000 0.816 72 L CB 1.047 43.202 42.059 0.160 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.342 122.069 120.570 0.261 0.000 2.412 73 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 73 I C 0.358 176.468 176.117 -0.011 0.000 0.987 73 I CA 0.318 61.737 61.300 0.199 0.000 1.180 73 I CB 1.780 39.879 38.000 0.166 0.000 1.340 73 I HN 0.576 nan 8.210 nan 0.000 0.455 74 S N 3.521 119.087 115.700 -0.223 0.000 2.593 74 S HA 0.089 4.559 4.470 -0.000 0.000 0.269 74 S C 0.802 175.231 174.600 -0.285 0.000 1.334 74 S CA -0.279 57.556 58.200 -0.608 0.000 1.015 74 S CB 0.456 63.264 63.200 -0.652 0.000 0.912 74 S HN 0.663 nan 8.310 nan 0.000 0.541 75 D N 1.612 121.847 120.400 -0.275 0.000 2.354 75 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 75 D C 1.333 177.570 176.300 -0.106 0.000 0.970 75 D CA 1.087 55.000 54.000 -0.145 0.000 0.905 75 D CB -0.400 40.327 40.800 -0.121 0.000 0.903 75 D HN 0.807 nan 8.370 nan 0.000 0.508 76 N N -0.639 117.986 118.700 -0.124 0.000 2.268 76 N HA -0.044 4.695 4.740 -0.000 0.000 0.204 76 N C -0.205 175.272 175.510 -0.055 0.000 1.124 76 N CA -0.215 52.788 53.050 -0.078 0.000 0.838 76 N CB 0.020 38.460 38.487 -0.077 0.000 0.994 76 N HN -0.249 nan 8.380 nan 0.000 0.489 77 N N -0.344 118.325 118.700 -0.051 0.000 2.696 77 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 77 N C 0.394 175.895 175.510 -0.015 0.000 1.090 77 N CA 0.833 53.874 53.050 -0.015 0.000 0.716 77 N CB -0.623 37.864 38.487 0.000 0.000 1.020 77 N HN 0.552 nan 8.380 nan 0.000 0.548 78 R N -0.623 119.855 120.500 -0.037 0.000 3.609 78 R HA 0.210 4.550 4.340 -0.000 0.000 0.149 78 R C -0.781 175.491 176.300 -0.047 0.000 0.948 78 R CA -0.088 55.990 56.100 -0.038 0.000 1.014 78 R CB 0.445 30.725 30.300 -0.033 0.000 1.404 78 R HN 0.126 nan 8.270 nan 0.000 0.493 79 D N 2.829 123.211 120.400 -0.030 0.000 2.455 79 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 79 D C -0.701 175.655 176.300 0.094 0.000 1.138 79 D CA 0.907 54.930 54.000 0.039 0.000 0.877 79 D CB 1.075 41.945 40.800 0.117 0.000 1.187 79 D HN 0.209 nan 8.370 nan 0.000 0.451 80 K N 0.826 121.231 120.400 0.009 0.000 2.464 80 K HA 0.567 4.887 4.320 -0.000 0.000 0.253 80 K C -1.155 175.320 176.600 -0.209 0.000 0.933 80 K CA -1.040 55.175 56.287 -0.120 0.000 0.801 80 K CB 1.994 34.071 32.500 -0.704 0.000 1.271 80 K HN 0.121 nan 8.250 nan 0.000 0.430 81 L N 2.981 124.122 121.223 -0.137 0.000 2.295 81 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 81 L C -1.500 175.325 176.870 -0.075 0.000 1.018 81 L CA -0.388 54.351 54.840 -0.168 0.000 0.841 81 L CB 0.249 42.143 42.059 -0.274 0.000 1.218 81 L HN 0.534 nan 8.230 nan 0.000 0.424 82 Y N 4.720 125.069 120.300 0.082 0.000 2.544 82 Y HA 0.418 4.968 4.550 -0.000 0.000 0.330 82 Y C 0.637 176.600 175.900 0.105 0.000 1.136 82 Y CA 0.175 58.362 58.100 0.146 0.000 1.417 82 Y CB 0.685 39.191 38.460 0.078 0.000 1.229 82 Y HN 0.506 nan 8.280 nan 0.000 0.532 83 V N 0.559 120.629 119.914 0.261 0.000 3.074 83 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 83 V C -0.842 175.354 176.094 0.169 0.000 1.117 83 V CA -1.215 61.179 62.300 0.157 0.000 1.014 83 V CB 2.411 34.269 31.823 0.059 0.000 1.057 83 V HN 0.656 nan 8.190 nan 0.000 0.438 84 N N 1.455 120.229 118.700 0.124 0.000 2.372 84 N HA 0.597 5.336 4.740 -0.000 0.000 0.291 84 N C -1.131 174.375 175.510 -0.007 0.000 1.024 84 N CA -0.325 52.788 53.050 0.105 0.000 0.873 84 N CB 2.250 40.810 38.487 0.121 0.000 1.206 84 N HN 0.727 nan 8.380 nan 0.000 0.486 85 I N 2.969 123.423 120.570 -0.193 0.000 2.321 85 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 85 I C 0.325 176.171 176.117 -0.453 0.000 0.998 85 I CA -0.524 60.449 61.300 -0.544 0.000 1.227 85 I CB 0.770 38.025 38.000 -1.242 0.000 1.368 85 I HN 0.324 nan 8.210 nan 0.000 0.466 86 R N 7.996 128.358 120.500 -0.229 0.000 2.548 86 R HA 0.537 4.877 4.340 -0.000 0.000 0.280 86 R C -3.283 172.975 176.300 -0.070 0.000 1.061 86 R CA -1.637 54.425 56.100 -0.064 0.000 0.915 86 R CB 2.335 32.671 30.300 0.059 0.000 1.210 86 R HN 0.145 nan 8.270 nan 0.000 0.442 87 P HA 0.052 nan 4.420 nan 0.000 0.271 87 P C 0.475 177.837 177.300 0.102 0.000 1.218 87 P CA -0.493 62.565 63.100 -0.069 0.000 0.780 87 P CB 0.658 32.218 31.700 -0.235 0.000 0.901 88 M N 1.416 121.125 119.600 0.181 0.000 2.084 88 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 88 M C 0.786 177.189 176.300 0.171 0.000 1.072 88 M CA 1.613 57.013 55.300 0.166 0.000 1.107 88 M CB -1.641 31.052 32.600 0.154 0.000 1.299 88 M HN 0.461 nan 8.290 nan 0.000 0.413 89 D N 0.266 120.813 120.400 0.244 0.000 2.417 89 D HA -0.058 4.582 4.640 -0.000 0.000 0.250 89 D C -0.277 176.140 176.300 0.194 0.000 1.166 89 D CA 0.081 54.218 54.000 0.228 0.000 0.881 89 D CB -0.492 40.503 40.800 0.325 0.000 1.164 89 D HN 0.374 nan 8.370 nan 0.000 0.467 90 N N 1.218 119.999 118.700 0.134 0.000 2.719 90 N HA -0.067 4.673 4.740 -0.000 0.000 0.207 90 N C -0.225 175.357 175.510 0.119 0.000 1.551 90 N CA -0.212 52.902 53.050 0.106 0.000 0.914 90 N CB -0.016 38.514 38.487 0.072 0.000 1.215 90 N HN 0.365 nan 8.380 nan 0.000 0.480 91 S N 0.556 116.355 115.700 0.164 0.000 2.563 91 S HA 0.170 4.640 4.470 -0.000 0.000 0.284 91 S C 0.496 175.219 174.600 0.204 0.000 1.331 91 S CA -0.877 57.410 58.200 0.145 0.000 1.047 91 S CB 1.228 64.504 63.200 0.128 0.000 0.859 91 S HN 0.286 nan 8.310 nan 0.000 0.514 92 A N 2.571 125.410 122.820 0.032 0.000 2.302 92 A HA 0.534 4.854 4.320 -0.000 0.000 0.295 92 A C -0.721 176.762 177.584 -0.170 0.000 1.235 92 A CA -0.608 51.427 52.037 -0.005 0.000 0.876 92 A CB -0.260 18.704 19.000 -0.060 0.000 1.133 92 A HN 0.744 nan 8.150 nan 0.000 0.533 93 W N 0.516 121.591 121.300 -0.375 0.000 2.762 93 W HA 0.679 5.339 4.660 -0.000 0.000 0.355 93 W C 0.147 176.250 176.519 -0.694 0.000 1.124 93 W CA -0.220 56.722 57.345 -0.671 0.000 1.141 93 W CB 1.757 30.525 29.460 -1.152 0.000 1.432 93 W HN 0.510 nan 8.180 nan 0.000 0.586 94 T N 0.904 114.992 114.554 -0.776 0.000 2.893 94 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 94 T C -0.887 173.336 174.700 -0.795 0.000 1.028 94 T CA -0.601 61.034 62.100 -0.776 0.000 0.995 94 T CB 1.382 69.660 68.868 -0.983 0.000 1.051 94 T HN 0.192 nan 8.240 nan 0.000 0.470 95 T N 2.825 117.174 114.554 -0.341 0.000 2.756 95 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 95 T C -0.881 173.715 174.700 -0.173 0.000 0.985 95 T CA -0.646 61.397 62.100 -0.094 0.000 0.955 95 T CB 0.747 69.739 68.868 0.206 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.391 123.649 120.400 -0.236 0.000 2.375 96 D HA 0.208 4.848 4.640 -0.000 0.000 0.259 96 D C -0.329 175.870 176.300 -0.169 0.000 1.235 96 D CA -0.555 53.362 54.000 -0.138 0.000 0.924 96 D CB 0.110 40.837 40.800 -0.122 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.324 120.872 118.700 -0.253 0.000 2.614 97 N HA -0.198 4.542 4.740 -0.000 0.000 0.276 97 N C 1.064 175.976 175.510 -0.997 0.000 1.119 97 N CA 1.451 54.212 53.050 -0.481 0.000 0.742 97 N CB -0.633 37.846 38.487 -0.012 0.000 0.900 97 N HN 0.752 nan 8.380 nan 0.000 0.549 98 G N -1.785 105.622 108.800 -2.320 0.000 2.212 98 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.266 98 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.266 98 G C 0.155 174.890 174.900 -0.275 0.000 0.978 98 G CA 0.450 44.838 45.100 -1.186 0.000 0.632 98 G HN 0.660 nan 8.290 nan 0.000 0.537 99 V N 0.237 120.016 119.914 -0.224 0.000 2.435 99 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 99 V C -0.355 175.810 176.094 0.119 0.000 1.030 99 V CA -0.654 61.640 62.300 -0.011 0.000 0.881 99 V CB 1.699 33.581 31.823 0.099 0.000 0.983 99 V HN 0.310 nan 8.190 nan 0.000 0.445 100 F N 7.199 127.155 119.950 0.011 0.000 2.564 100 F HA 0.573 5.100 4.527 -0.000 0.000 0.368 100 F C -0.329 175.619 175.800 0.248 0.000 1.127 100 F CA -1.093 56.916 58.000 0.016 0.000 1.170 100 F CB 0.448 39.399 39.000 -0.081 0.000 1.397 100 F HN 0.568 nan 8.300 nan 0.000 0.493 101 Y N 1.564 121.803 120.300 -0.101 0.000 2.453 101 Y HA 0.590 5.140 4.550 -0.000 0.000 0.326 101 Y C -0.278 175.277 175.900 -0.574 0.000 1.186 101 Y CA -1.499 56.508 58.100 -0.156 0.000 1.200 101 Y CB 0.728 39.049 38.460 -0.232 0.000 1.247 101 Y HN 0.286 nan 8.280 nan 0.000 0.482 102 K N 1.454 121.338 120.400 -0.859 0.000 2.218 102 K HA 0.166 4.486 4.320 -0.000 0.000 0.276 102 K C 0.154 176.436 176.600 -0.529 0.000 1.022 102 K CA -0.126 55.296 56.287 -1.442 0.000 0.946 102 K CB 0.450 31.975 32.500 -1.623 0.000 1.000 102 K HN 0.978 nan 8.250 nan 0.000 0.468 103 N N 1.478 119.881 118.700 -0.496 0.000 2.520 103 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 103 N C -0.401 175.014 175.510 -0.159 0.000 1.068 103 N CA 0.406 53.334 53.050 -0.203 0.000 0.911 103 N CB 0.167 38.544 38.487 -0.183 0.000 0.961 103 N HN 0.453 nan 8.380 nan 0.000 0.446 104 D N -0.004 120.253 120.400 -0.237 0.000 2.419 104 D HA 0.243 4.883 4.640 -0.000 0.000 0.234 104 D C -0.626 175.594 176.300 -0.133 0.000 1.014 104 D CA -0.753 53.157 54.000 -0.149 0.000 0.919 104 D CB 2.039 42.761 40.800 -0.131 0.000 1.366 104 D HN -0.168 nan 8.370 nan 0.000 0.490 105 V N -0.798 119.073 119.914 -0.071 0.000 2.904 105 V HA 1.017 5.137 4.120 -0.000 0.000 0.305 105 V C 0.575 176.657 176.094 -0.019 0.000 1.067 105 V CA -0.008 62.265 62.300 -0.045 0.000 1.044 105 V CB 0.687 32.488 31.823 -0.036 0.000 1.050 105 V HN 0.840 nan 8.190 nan 0.000 0.475 106 G N 1.436 110.241 108.800 0.008 0.000 2.348 106 G HA2 0.127 4.087 3.960 -0.000 0.000 0.606 106 G HA3 0.127 4.087 3.960 -0.000 0.000 0.606 106 G C -0.512 174.449 174.900 0.102 0.000 1.466 106 G CA -0.382 44.746 45.100 0.047 0.000 0.950 106 G HN 1.092 nan 8.290 nan 0.000 0.657 107 S N 0.851 116.612 115.700 0.101 0.000 4.120 107 S HA 0.241 4.711 4.470 -0.000 0.000 0.215 107 S C 0.174 174.884 174.600 0.183 0.000 1.347 107 S CA -0.169 58.108 58.200 0.127 0.000 0.889 107 S CB -0.437 62.806 63.200 0.072 0.000 1.585 107 S HN 0.582 nan 8.310 nan 0.000 0.447 108 W N 2.362 123.702 121.300 0.068 0.000 2.150 108 W HA 0.502 5.162 4.660 -0.000 0.000 0.341 108 W C 0.379 176.978 176.519 0.134 0.000 1.276 108 W CA 0.066 57.475 57.345 0.107 0.000 1.238 108 W CB 0.493 30.040 29.460 0.145 0.000 1.128 108 W HN 0.408 nan 8.180 nan 0.000 0.581 109 G N 2.526 110.784 108.800 -0.904 0.000 2.711 109 G HA2 0.590 4.550 3.960 -0.000 0.000 0.288 109 G HA3 0.590 4.550 3.960 -0.000 0.000 0.288 109 G C -0.944 173.155 174.900 -1.335 0.000 1.451 109 G CA -0.014 44.553 45.100 -0.889 0.000 1.186 109 G HN 1.108 nan 8.290 nan 0.000 0.560 110 G N -0.182 107.794 108.800 -1.373 0.000 2.500 110 G HA2 0.634 4.594 3.960 -0.000 0.000 0.299 110 G HA3 0.634 4.594 3.960 -0.000 0.000 0.299 110 G C -1.158 173.587 174.900 -0.258 0.000 1.242 110 G CA -0.330 44.323 45.100 -0.745 0.000 0.859 110 G HN 0.699 nan 8.290 nan 0.000 0.481 111 T N 1.288 115.863 114.554 0.035 0.000 2.823 111 T HA 0.581 4.931 4.350 -0.000 0.000 0.279 111 T C -0.341 174.455 174.700 0.161 0.000 0.998 111 T CA -0.263 61.884 62.100 0.079 0.000 0.994 111 T CB 1.161 70.047 68.868 0.030 0.000 0.960 111 T HN 0.321 nan 8.240 nan 0.000 0.448 112 I N 3.325 123.929 120.570 0.057 0.000 2.328 112 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 112 I C 1.063 177.097 176.117 -0.138 0.000 1.012 112 I CA -0.423 60.839 61.300 -0.063 0.000 1.195 112 I CB 0.772 38.673 38.000 -0.165 0.000 1.350 112 I HN 0.701 nan 8.210 nan 0.000 0.464 113 G N 7.402 116.135 108.800 -0.113 0.000 2.403 113 G HA2 0.479 4.438 3.960 -0.000 0.000 0.259 113 G HA3 0.479 4.438 3.960 -0.000 0.000 0.259 113 G C -0.265 174.367 174.900 -0.447 0.000 1.244 113 G CA -0.324 44.614 45.100 -0.268 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.174 122.347 120.570 -0.662 0.000 2.355 114 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 114 I C -0.855 174.876 176.117 -0.643 0.000 0.999 114 I CA -1.216 59.790 61.300 -0.490 0.000 1.163 114 I CB 0.713 38.524 38.000 -0.314 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.225 124.484 120.300 -0.069 0.000 2.524 115 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 115 Y C 0.331 176.220 175.900 -0.019 0.000 1.012 115 Y CA -1.258 56.818 58.100 -0.040 0.000 1.068 115 Y CB 1.528 39.968 38.460 -0.033 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.873 121.871 119.914 0.140 0.000 2.529 116 V HA -0.039 4.081 4.120 -0.000 0.000 0.292 116 V C -0.164 175.991 176.094 0.102 0.000 1.028 116 V CA 0.080 62.433 62.300 0.088 0.000 1.074 116 V CB 0.516 32.368 31.823 0.048 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.568 125.036 120.400 0.115 0.000 2.468 117 D HA 0.483 5.123 4.640 -0.000 0.000 0.218 117 D C 0.418 176.758 176.300 0.066 0.000 1.155 117 D CA 1.135 55.194 54.000 0.099 0.000 0.924 117 D CB 0.132 41.014 40.800 0.136 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.370 112.192 108.800 0.036 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 -0.213 174.699 174.900 0.020 0.000 1.134 118 G CA -0.374 44.734 45.100 0.015 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.586 120.391 119.800 0.008 0.000 2.247 119 Q HA 0.414 4.754 4.340 -0.000 0.000 0.288 119 Q C 0.396 176.399 176.000 0.005 0.000 1.079 119 Q CA 1.059 56.865 55.803 0.005 0.000 0.932 119 Q CB 0.413 29.151 28.738 -0.001 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.872 122.674 119.800 0.003 0.000 2.506 120 Q HA 0.121 4.461 4.340 -0.000 0.000 0.380 120 Q C -0.049 175.940 176.000 -0.019 0.000 0.867 120 Q CA 0.222 56.024 55.803 -0.001 0.000 1.093 120 Q CB 0.774 29.518 28.738 0.010 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.051 111.495 114.554 -0.014 0.000 3.163 121 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 121 T C 0.908 175.600 174.700 -0.013 0.000 1.156 121 T CA 0.586 62.677 62.100 -0.016 0.000 1.072 121 T CB -0.050 68.812 68.868 -0.010 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.950 119.644 118.700 -0.010 0.000 2.236 122 N HA 0.048 4.788 4.740 -0.000 0.000 0.196 122 N C -0.226 175.284 175.510 -0.000 0.000 1.114 122 N CA 0.058 53.106 53.050 -0.003 0.000 0.859 122 N CB 0.415 38.903 38.487 0.001 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.465 119.008 114.554 -0.018 0.000 2.831 123 T HA 0.046 4.396 4.350 -0.000 0.000 0.291 123 T C -2.252 172.462 174.700 0.024 0.000 0.981 123 T CA -0.566 61.519 62.100 -0.025 0.000 1.174 123 T CB 0.767 69.552 68.868 -0.138 0.000 0.929 123 T HN 0.172 nan 8.240 nan 0.000 0.532 124 P HA 0.171 nan 4.420 nan 0.000 0.266 124 P C -2.620 174.784 177.300 0.174 0.000 1.195 124 P CA -1.448 61.716 63.100 0.107 0.000 0.768 124 P CB -0.258 31.505 31.700 0.105 0.000 0.838 125 P HA 0.322 nan 4.420 nan 0.000 0.269 125 P C 0.458 177.854 177.300 0.161 0.000 1.215 125 P CA 0.712 63.893 63.100 0.134 0.000 0.780 125 P CB 0.242 31.983 31.700 0.068 0.000 0.898 126 G N 1.019 109.928 108.800 0.182 0.000 2.352 126 G HA2 0.049 4.008 3.960 -0.000 0.000 0.283 126 G HA3 0.049 4.008 3.960 -0.000 0.000 0.283 126 G C -1.797 173.141 174.900 0.062 0.000 1.308 126 G CA -0.716 44.410 45.100 0.044 0.000 0.892 126 G HN 0.438 nan 8.290 nan 0.000 0.504 127 N N 0.553 119.179 118.700 -0.123 0.000 2.476 127 N HA 0.484 5.224 4.740 -0.000 0.000 0.257 127 N C -1.362 174.039 175.510 -0.182 0.000 0.970 127 N CA -0.072 52.949 53.050 -0.049 0.000 0.938 127 N CB 1.405 39.865 38.487 -0.045 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.425 120.720 120.300 -0.008 0.000 2.387 128 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 128 Y C 0.890 176.784 175.900 -0.009 0.000 1.133 128 Y CA -0.433 57.665 58.100 -0.004 0.000 1.152 128 Y CB 1.779 40.236 38.460 -0.005 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.171 117.800 114.554 0.124 0.000 2.883 129 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 129 T C -1.906 172.817 174.700 0.039 0.000 1.158 129 T CA -0.713 61.420 62.100 0.056 0.000 1.007 129 T CB 1.946 70.825 68.868 0.019 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.944 123.165 121.223 -0.004 0.000 2.504 130 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 130 L C -0.795 176.039 176.870 -0.060 0.000 0.975 130 L CA -0.051 54.763 54.840 -0.042 0.000 0.864 130 L CB 1.397 43.413 42.059 -0.072 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.070 120.594 114.554 -0.051 0.000 2.799 131 T HA 0.704 5.054 4.350 -0.000 0.000 0.286 131 T C -0.332 174.328 174.700 -0.066 0.000 0.973 131 T CA -0.164 61.909 62.100 -0.045 0.000 1.035 131 T CB 0.840 69.695 68.868 -0.021 0.000 0.932 131 T HN 0.465 nan 8.240 nan 0.000 0.469 132 L N 2.912 124.097 121.223 -0.063 0.000 2.410 132 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 132 L C -0.075 176.789 176.870 -0.011 0.000 0.983 132 L CA -0.863 53.934 54.840 -0.073 0.000 0.822 132 L CB 2.359 44.348 42.059 -0.117 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.732 115.290 114.554 0.008 0.000 2.823 133 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 133 T C 0.356 175.190 174.700 0.223 0.000 0.998 133 T CA -0.612 61.550 62.100 0.104 0.000 0.994 133 T CB 1.823 70.772 68.868 0.135 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.518 109.463 108.800 0.243 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 0.154 175.282 174.900 0.380 0.000 1.216 134 G CA 0.030 45.312 45.100 0.304 0.000 0.845 134 G HN 1.080 nan 8.290 nan 0.000 0.568 135 G N -0.719 108.292 108.800 0.351 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 -1.353 173.613 174.900 0.109 0.000 1.297 135 G CA -0.372 44.712 45.100 -0.026 0.000 0.853 135 G HN 1.311 nan 8.290 nan 0.000 0.535 136 Y N -1.764 118.470 120.300 -0.110 0.000 2.562 136 Y HA 0.870 5.420 4.550 -0.000 0.000 0.343 136 Y C -0.213 175.730 175.900 0.072 0.000 1.025 136 Y CA -1.930 56.194 58.100 0.042 0.000 1.082 136 Y CB 1.826 40.281 38.460 -0.008 0.000 1.264 136 Y HN 0.780 nan 8.280 nan 0.000 0.478 137 W N 2.290 123.668 121.300 0.132 0.000 2.578 137 W HA 0.791 5.451 4.660 -0.000 0.000 0.353 137 W C -1.415 175.059 176.519 -0.074 0.000 1.088 137 W CA -0.622 56.694 57.345 -0.048 0.000 1.235 137 W CB 2.017 31.267 29.460 -0.351 0.000 1.362 137 W HN 1.043 nan 8.180 nan 0.000 0.592 138 A N 0.000 122.299 122.820 -0.869 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.708 52.037 -0.549 0.000 0.836 138 A CB 0.000 18.859 19.000 -0.235 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486