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 1s1h_1_E DATA FIRST_RESID 74 DATA SEQUENCE GLQDEVMNIK PVQKQTRAGQ RTRFKAVVVV GDSNGHVGLG IKTAKEVAGA DATA SEQUENCE IRAGIIIAKL SVIPIRRGYW GTNLGQPHSL ATKTTGKCGS VTVRLIPAPR DATA SEQUENCE GSGIVASPAV KKLLQLAGVE DVYTQSNGKT RTLENTLKAA FVAIGNTYG 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 74 G HA2 0.000 nan 3.960 nan 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G C 0.000 174.875 174.900 -0.041 0.000 0.946 74 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 75 L N 1.207 122.420 121.223 -0.017 0.000 2.276 75 L HA 0.586 4.926 4.340 0.000 0.000 0.286 75 L C 0.336 177.207 176.870 0.002 0.000 1.024 75 L CA -0.867 53.979 54.840 0.010 0.000 0.826 75 L CB 1.565 43.634 42.059 0.016 0.000 1.211 75 L HN 0.353 nan 8.230 nan 0.000 0.422 76 Q N 2.122 121.927 119.800 0.008 0.000 2.354 76 Q HA 0.284 4.624 4.340 0.000 0.000 0.244 76 Q C -0.778 175.231 176.000 0.014 0.000 0.969 76 Q CA 0.309 56.113 55.803 0.003 0.000 0.885 76 Q CB 0.938 29.679 28.738 0.005 0.000 1.241 76 Q HN 0.542 nan 8.270 nan 0.000 0.461 77 D N 2.666 123.071 120.400 0.008 0.000 2.473 77 D HA 0.205 4.845 4.640 0.000 0.000 0.253 77 D C -1.439 174.867 176.300 0.010 0.000 1.233 77 D CA -0.278 53.730 54.000 0.013 0.000 0.908 77 D CB 0.948 41.753 40.800 0.008 0.000 1.170 77 D HN 0.686 nan 8.370 nan 0.000 0.558 78 E N 2.288 122.497 120.200 0.016 0.000 2.207 78 E HA 0.505 4.855 4.350 0.000 0.000 0.270 78 E C -1.152 175.456 176.600 0.014 0.000 0.927 78 E CA -0.903 55.504 56.400 0.012 0.000 0.799 78 E CB 1.970 31.677 29.700 0.012 0.000 1.172 78 E HN 0.114 nan 8.360 nan 0.000 0.404 79 V N 5.655 125.576 119.914 0.011 0.000 2.370 79 V HA 0.066 4.186 4.120 0.000 0.000 0.283 79 V C 1.090 177.193 176.094 0.015 0.000 1.023 79 V CA -0.551 61.757 62.300 0.014 0.000 0.857 79 V CB 1.327 33.157 31.823 0.011 0.000 0.985 79 V HN 0.938 nan 8.190 nan 0.000 0.443 80 M N 4.173 123.784 119.600 0.018 0.000 2.067 80 M HA -0.017 4.463 4.480 0.000 0.000 0.260 80 M C 0.669 176.979 176.300 0.018 0.000 1.069 80 M CA 2.055 57.366 55.300 0.018 0.000 1.117 80 M CB -0.678 31.934 32.600 0.020 0.000 1.334 80 M HN 1.054 nan 8.290 nan 0.000 0.407 81 N N -1.517 117.197 118.700 0.023 0.000 4.046 81 N HA 0.320 5.060 4.740 0.000 0.000 0.217 81 N C -1.244 174.291 175.510 0.042 0.000 1.317 81 N CA -0.863 52.204 53.050 0.028 0.000 0.871 81 N CB 0.862 39.364 38.487 0.025 0.000 1.461 81 N HN 0.224 nan 8.380 nan 0.000 0.489 82 I N -2.747 117.860 120.570 0.061 0.000 2.509 82 I HA 0.641 4.811 4.170 0.000 0.000 0.293 82 I C -0.991 175.207 176.117 0.134 0.000 1.020 82 I CA -0.732 60.630 61.300 0.104 0.000 1.088 82 I CB 2.085 40.155 38.000 0.116 0.000 1.267 82 I HN 0.590 nan 8.210 nan 0.000 0.430 83 K N 6.150 126.631 120.400 0.134 0.000 2.328 83 K HA 0.608 4.928 4.320 0.000 0.000 0.246 83 K C -2.138 174.452 176.600 -0.015 0.000 0.955 83 K CA -1.952 54.377 56.287 0.070 0.000 0.817 83 K CB 2.610 35.111 32.500 0.001 0.000 1.208 83 K HN 0.346 nan 8.250 nan 0.000 0.432 84 P HA -0.088 nan 4.420 nan 0.000 0.220 84 P C -0.093 176.867 177.300 -0.566 0.000 1.152 84 P CA 0.606 63.362 63.100 -0.572 0.000 0.812 84 P CB -0.443 31.125 31.700 -0.219 0.000 0.792 85 V N -1.277 118.471 119.914 -0.277 0.000 5.695 85 V HA -0.247 3.873 4.120 0.000 0.000 0.267 85 V C 0.011 175.980 176.094 -0.207 0.000 0.705 85 V CA 0.463 62.642 62.300 -0.201 0.000 0.971 85 V CB -2.837 28.888 31.823 -0.163 0.000 1.119 85 V HN 0.535 nan 8.190 nan 0.000 0.429 86 Q N 3.656 123.367 119.800 -0.148 0.000 2.260 86 Q HA 0.801 5.141 4.340 0.000 0.000 0.238 86 Q C -0.191 175.760 176.000 -0.081 0.000 0.948 86 Q CA -0.546 55.187 55.803 -0.116 0.000 0.895 86 Q CB 1.996 30.685 28.738 -0.083 0.000 1.218 86 Q HN 1.011 nan 8.270 nan 0.000 0.470 87 K N 0.070 120.432 120.400 -0.064 0.000 2.512 87 K HA 0.443 4.763 4.320 0.000 0.000 0.263 87 K C -1.494 175.085 176.600 -0.035 0.000 0.966 87 K CA -1.025 55.234 56.287 -0.046 0.000 0.851 87 K CB 1.768 34.242 32.500 -0.043 0.000 1.395 87 K HN 0.655 nan 8.250 nan 0.000 0.440 88 Q N 0.136 119.919 119.800 -0.027 0.000 2.353 88 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 88 Q C -0.739 175.251 176.000 -0.017 0.000 1.045 88 Q CA -0.615 55.175 55.803 -0.021 0.000 0.811 88 Q CB 2.007 30.734 28.738 -0.018 0.000 1.305 88 Q HN 0.854 nan 8.270 nan 0.000 0.447 89 T N -1.166 113.379 114.554 -0.014 0.000 2.645 89 T HA 0.670 5.020 4.350 0.000 0.000 0.273 89 T C -0.372 174.323 174.700 -0.009 0.000 0.960 89 T CA -1.221 60.872 62.100 -0.011 0.000 1.051 89 T CB 0.546 69.407 68.868 -0.011 0.000 1.366 89 T HN 0.413 nan 8.240 nan 0.000 0.536 90 R N 1.028 121.523 120.500 -0.007 0.000 2.473 90 R HA 0.520 4.860 4.340 0.000 0.000 0.315 90 R C 1.202 177.499 176.300 -0.005 0.000 0.972 90 R CA 0.076 56.173 56.100 -0.006 0.000 1.047 90 R CB -1.754 28.543 30.300 -0.005 0.000 0.932 90 R HN 1.320 nan 8.270 nan 0.000 0.411 91 A N 1.051 123.868 122.820 -0.005 0.000 2.748 91 A HA -0.116 4.204 4.320 0.000 0.000 0.297 91 A C 0.652 178.233 177.584 -0.005 0.000 1.508 91 A CA 1.347 53.381 52.037 -0.005 0.000 0.799 91 A CB -1.810 17.188 19.000 -0.003 0.000 1.011 91 A HN 1.056 nan 8.150 nan 0.000 0.500 92 G N -1.220 107.576 108.800 -0.006 0.000 2.691 92 G HA2 0.629 4.589 3.960 0.000 0.000 0.298 92 G HA3 0.629 4.589 3.960 0.000 0.000 0.298 92 G C -1.024 173.870 174.900 -0.010 0.000 1.471 92 G CA 0.041 45.137 45.100 -0.006 0.000 0.912 92 G HN 1.311 nan 8.290 nan 0.000 0.553 93 Q N 0.521 120.314 119.800 -0.011 0.000 2.230 93 Q HA 0.795 5.135 4.340 0.000 0.000 0.253 93 Q C -0.282 175.708 176.000 -0.017 0.000 0.919 93 Q CA -0.939 54.854 55.803 -0.017 0.000 0.908 93 Q CB 1.902 30.629 28.738 -0.018 0.000 1.245 93 Q HN 0.692 nan 8.270 nan 0.000 0.437 94 R N 0.075 120.560 120.500 -0.025 0.000 2.522 94 R HA 0.506 4.846 4.340 0.000 0.000 0.283 94 R C -1.228 175.044 176.300 -0.047 0.000 1.074 94 R CA -0.629 55.456 56.100 -0.024 0.000 0.925 94 R CB 1.617 31.910 30.300 -0.012 0.000 1.205 94 R HN 0.817 nan 8.270 nan 0.000 0.436 95 T N 0.255 114.773 114.554 -0.060 0.000 2.940 95 T HA 0.679 5.029 4.350 0.000 0.000 0.288 95 T C -0.087 174.536 174.700 -0.128 0.000 1.033 95 T CA -0.997 61.020 62.100 -0.139 0.000 1.033 95 T CB 2.060 70.793 68.868 -0.225 0.000 1.079 95 T HN 0.623 nan 8.240 nan 0.000 0.496 96 R N 0.049 120.413 120.500 -0.226 0.000 2.888 96 R HA 0.647 4.987 4.340 0.000 0.000 0.264 96 R C -1.460 174.637 176.300 -0.338 0.000 1.045 96 R CA -0.826 55.203 56.100 -0.118 0.000 0.962 96 R CB 1.647 31.922 30.300 -0.040 0.000 1.210 96 R HN 0.546 nan 8.270 nan 0.000 0.479 97 F N 0.495 120.442 119.950 -0.004 0.000 2.522 97 F HA 0.436 4.963 4.527 0.000 0.000 0.324 97 F C 0.138 175.935 175.800 -0.005 0.000 1.077 97 F CA -0.753 57.244 58.000 -0.004 0.000 0.944 97 F CB 1.794 40.792 39.000 -0.004 0.000 1.175 97 F HN 0.121 nan 8.300 nan 0.000 0.468 98 K N 1.837 122.322 120.400 0.141 0.000 2.324 98 K HA 0.863 5.183 4.320 0.000 0.000 0.253 98 K C -1.622 175.037 176.600 0.098 0.000 0.932 98 K CA -0.473 55.863 56.287 0.081 0.000 0.799 98 K CB 1.766 34.279 32.500 0.023 0.000 1.154 98 K HN 0.681 nan 8.250 nan 0.000 0.425 99 A N 3.140 126.003 122.820 0.070 0.000 2.393 99 A HA 0.647 4.967 4.320 0.000 0.000 0.306 99 A C -1.359 176.246 177.584 0.036 0.000 1.050 99 A CA -0.745 51.326 52.037 0.057 0.000 0.724 99 A CB 1.471 20.500 19.000 0.049 0.000 1.248 99 A HN 0.431 nan 8.150 nan 0.000 0.424 100 V N 2.667 122.599 119.914 0.031 0.000 2.398 100 V HA 0.547 4.667 4.120 0.000 0.000 0.286 100 V C -0.354 175.754 176.094 0.024 0.000 1.026 100 V CA -0.354 61.960 62.300 0.023 0.000 0.868 100 V CB 1.341 33.176 31.823 0.020 0.000 0.982 100 V HN 0.670 nan 8.190 nan 0.000 0.443 101 V N 5.383 125.311 119.914 0.023 0.000 2.656 101 V HA 0.543 4.663 4.120 0.000 0.000 0.307 101 V C -0.348 175.764 176.094 0.029 0.000 1.051 101 V CA -0.671 61.643 62.300 0.024 0.000 0.893 101 V CB 2.269 34.104 31.823 0.021 0.000 0.999 101 V HN 0.576 nan 8.190 nan 0.000 0.426 102 V N 4.560 124.492 119.914 0.031 0.000 2.547 102 V HA 0.652 4.772 4.120 0.000 0.000 0.299 102 V C -0.388 175.730 176.094 0.040 0.000 1.040 102 V CA -0.525 61.799 62.300 0.040 0.000 0.913 102 V CB 1.996 33.844 31.823 0.041 0.000 0.992 102 V HN 0.618 nan 8.190 nan 0.000 0.449 103 V N 2.769 122.713 119.914 0.051 0.000 2.638 103 V HA 0.967 5.087 4.120 0.000 0.000 0.306 103 V C 0.260 176.400 176.094 0.076 0.000 1.052 103 V CA -0.156 62.176 62.300 0.053 0.000 0.885 103 V CB 1.830 33.681 31.823 0.047 0.000 0.999 103 V HN 1.088 nan 8.190 nan 0.000 0.424 104 G N 1.418 110.268 108.800 0.084 0.000 2.742 104 G HA2 0.415 4.375 3.960 0.000 0.000 0.296 104 G HA3 0.415 4.375 3.960 0.000 0.000 0.296 104 G C -0.158 174.825 174.900 0.139 0.000 1.436 104 G CA -0.178 45.001 45.100 0.132 0.000 0.928 104 G HN 0.533 nan 8.290 nan 0.000 0.520 105 D N 0.439 120.990 120.400 0.251 0.000 2.234 105 D HA -0.089 4.551 4.640 0.000 0.000 0.205 105 D C 1.550 177.909 176.300 0.098 0.000 0.962 105 D CA 1.744 55.905 54.000 0.270 0.000 0.855 105 D CB 0.324 41.541 40.800 0.695 0.000 0.951 105 D HN 0.659 nan 8.370 nan 0.000 0.500 106 S N -0.909 114.931 115.700 0.232 0.000 3.228 106 S HA -0.224 4.246 4.470 0.000 0.000 0.282 106 S C 0.285 174.722 174.600 -0.272 0.000 1.286 106 S CA 1.068 59.304 58.200 0.060 0.000 1.066 106 S CB -1.869 61.286 63.200 -0.074 0.000 1.277 106 S HN 0.382 nan 8.310 nan 0.000 0.661 107 N N 0.490 118.391 118.700 -1.331 0.000 2.235 107 N HA 0.484 5.224 4.740 0.000 0.000 0.231 107 N C 0.971 171.782 175.510 -7.832 0.000 1.177 107 N CA 0.859 43.656 53.050 -17.089 0.000 0.874 107 N CB 1.044 30.320 38.487 -15.352 0.000 1.097 107 N HN 0.805 nan 8.380 nan 0.000 0.518 108 G N -0.404 108.432 108.800 0.059 0.000 2.205 108 G HA2 -0.176 3.784 3.960 0.000 0.000 0.180 108 G HA3 -0.176 3.784 3.960 0.000 0.000 0.180 108 G C -0.529 174.033 174.900 -0.562 0.000 1.004 108 G CA -0.535 44.267 45.100 -0.495 0.000 0.670 108 G HN 0.400 nan 8.290 nan 0.000 0.496 109 H N 0.015 118.978 119.070 -0.180 0.000 2.547 109 H HA 0.620 5.176 4.556 0.000 0.000 0.342 109 H C -0.349 175.009 175.328 0.050 0.000 1.048 109 H CA 0.111 56.123 56.048 -0.060 0.000 1.204 109 H CB 2.243 31.974 29.762 -0.050 0.000 1.493 109 H HN 0.621 nan 8.280 nan 0.000 0.511 110 V N 0.507 120.487 119.914 0.110 0.000 3.007 110 V HA 0.922 5.042 4.120 0.000 0.000 0.311 110 V C -0.006 176.142 176.094 0.090 0.000 1.120 110 V CA -0.961 61.400 62.300 0.102 0.000 0.980 110 V CB 2.086 33.955 31.823 0.075 0.000 1.033 110 V HN 0.852 nan 8.190 nan 0.000 0.429 111 G N 2.264 111.115 108.800 0.084 0.000 2.667 111 G HA2 0.670 4.630 3.960 0.000 0.000 0.298 111 G HA3 0.670 4.630 3.960 0.000 0.000 0.298 111 G C -1.857 173.082 174.900 0.066 0.000 1.377 111 G CA -0.736 44.409 45.100 0.076 0.000 0.964 111 G HN 0.935 nan 8.290 nan 0.000 0.493 112 L N 1.446 122.708 121.223 0.064 0.000 2.365 112 L HA 0.911 5.251 4.340 0.000 0.000 0.273 112 L C -0.194 176.696 176.870 0.034 0.000 1.000 112 L CA -0.460 54.411 54.840 0.051 0.000 0.819 112 L CB 1.378 43.473 42.059 0.059 0.000 1.284 112 L HN 0.802 nan 8.230 nan 0.000 0.418 113 G N 5.399 114.214 108.800 0.026 0.000 2.701 113 G HA2 0.588 4.548 3.960 0.000 0.000 0.300 113 G HA3 0.588 4.548 3.960 0.000 0.000 0.300 113 G C -1.276 173.632 174.900 0.014 0.000 1.410 113 G CA -0.524 44.587 45.100 0.017 0.000 1.014 113 G HN 0.705 nan 8.290 nan 0.000 0.509 114 I N -0.772 119.802 120.570 0.007 0.000 2.382 114 I HA 0.708 4.878 4.170 0.000 0.000 0.285 114 I C -0.639 175.484 176.117 0.010 0.000 1.007 114 I CA -0.838 60.467 61.300 0.008 0.000 1.142 114 I CB 1.768 39.768 38.000 -0.001 0.000 1.289 114 I HN 0.086 nan 8.210 nan 0.000 0.453 115 K N 4.255 124.667 120.400 0.019 0.000 2.375 115 K HA 0.682 5.002 4.320 0.000 0.000 0.249 115 K C -0.791 175.829 176.600 0.033 0.000 0.942 115 K CA -0.754 55.545 56.287 0.021 0.000 0.806 115 K CB 2.818 35.330 32.500 0.019 0.000 1.227 115 K HN 0.620 nan 8.250 nan 0.000 0.430 116 T N 0.870 115.443 114.554 0.032 0.000 2.885 116 T HA 0.796 5.146 4.350 0.000 0.000 0.285 116 T C -1.138 173.593 174.700 0.052 0.000 1.019 116 T CA -0.669 61.459 62.100 0.046 0.000 1.010 116 T CB 1.727 70.611 68.868 0.026 0.000 1.022 116 T HN 0.703 nan 8.240 nan 0.000 0.466 117 A N 1.458 124.328 122.820 0.083 0.000 2.586 117 A HA 0.655 4.975 4.320 0.000 0.000 0.290 117 A C 0.822 178.482 177.584 0.127 0.000 1.086 117 A CA -0.602 51.482 52.037 0.078 0.000 0.665 117 A CB 1.154 20.190 19.000 0.059 0.000 1.279 117 A HN 0.567 nan 8.150 nan 0.000 0.423 118 K N 0.346 120.807 120.400 0.102 0.000 2.147 118 K HA -0.089 4.231 4.320 0.000 0.000 0.205 118 K C 0.420 177.129 176.600 0.182 0.000 1.049 118 K CA 2.022 58.387 56.287 0.130 0.000 0.936 118 K CB -0.045 32.500 32.500 0.076 0.000 0.722 118 K HN 0.844 nan 8.250 nan 0.000 0.446 119 E N -1.520 118.738 120.200 0.096 0.000 2.244 119 E HA 0.196 4.546 4.350 0.000 0.000 0.266 119 E C 0.868 177.432 176.600 -0.061 0.000 0.914 119 E CA -0.699 55.697 56.400 -0.007 0.000 0.794 119 E CB 1.679 31.356 29.700 -0.039 0.000 1.210 119 E HN -0.284 nan 8.360 nan 0.000 0.414 120 V N 1.650 121.397 119.914 -0.279 0.000 2.295 120 V HA -0.293 3.827 4.120 0.000 0.000 0.246 120 V C 2.259 178.291 176.094 -0.103 0.000 1.049 120 V CA 2.596 64.743 62.300 -0.255 0.000 1.024 120 V CB -0.997 30.584 31.823 -0.402 0.000 0.648 120 V HN 0.882 nan 8.190 nan 0.000 0.447 121 A N 0.576 123.338 122.820 -0.096 0.000 1.877 121 A HA -0.085 4.235 4.320 0.000 0.000 0.216 121 A C 2.437 180.006 177.584 -0.026 0.000 1.186 121 A CA 1.942 53.946 52.037 -0.054 0.000 0.620 121 A CB -1.285 17.685 19.000 -0.049 0.000 0.822 121 A HN 0.528 nan 8.150 nan 0.000 0.443 122 G N -0.578 108.212 108.800 -0.018 0.000 2.422 122 G HA2 0.006 3.966 3.960 0.000 0.000 0.218 122 G HA3 0.006 3.966 3.960 0.000 0.000 0.218 122 G C 1.710 176.617 174.900 0.012 0.000 1.146 122 G CA 1.469 46.569 45.100 0.000 0.000 0.769 122 G HN 0.788 nan 8.290 nan 0.000 0.547 123 A N 0.666 123.499 122.820 0.022 0.000 1.877 123 A HA 0.048 4.368 4.320 0.000 0.000 0.216 123 A C 2.366 179.966 177.584 0.027 0.000 1.186 123 A CA 1.371 53.432 52.037 0.041 0.000 0.620 123 A CB -0.409 18.640 19.000 0.082 0.000 0.822 123 A HN 0.407 nan 8.150 nan 0.000 0.443 124 I N 0.227 120.805 120.570 0.013 0.000 2.226 124 I HA -0.306 3.864 4.170 0.000 0.000 0.245 124 I C 2.772 178.894 176.117 0.008 0.000 1.100 124 I CA 1.901 63.207 61.300 0.009 0.000 1.374 124 I CB -0.189 37.809 38.000 -0.002 0.000 1.057 124 I HN 0.520 nan 8.210 nan 0.000 0.413 125 R N 1.233 121.735 120.500 0.003 0.000 2.096 125 R HA -0.091 4.250 4.340 0.000 0.000 0.235 125 R C 2.210 178.514 176.300 0.008 0.000 1.127 125 R CA 1.337 57.439 56.100 0.003 0.000 0.968 125 R CB -0.972 29.328 30.300 -0.000 0.000 0.861 125 R HN 0.335 nan 8.270 nan 0.000 0.440 126 A N 1.491 124.318 122.820 0.011 0.000 1.902 126 A HA -0.027 4.293 4.320 0.000 0.000 0.217 126 A C 2.556 180.149 177.584 0.014 0.000 1.181 126 A CA 1.588 53.633 52.037 0.013 0.000 0.623 126 A CB -1.253 17.757 19.000 0.017 0.000 0.818 126 A HN 0.567 nan 8.150 nan 0.000 0.443 127 G N 0.017 108.827 108.800 0.017 0.000 2.402 127 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 127 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 127 G C 1.519 176.429 174.900 0.017 0.000 1.162 127 G CA 1.081 46.192 45.100 0.018 0.000 0.777 127 G HN 0.482 nan 8.290 nan 0.000 0.539 128 I N 0.418 120.997 120.570 0.015 0.000 2.163 128 I HA -0.159 4.011 4.170 0.000 0.000 0.243 128 I C 2.576 178.702 176.117 0.015 0.000 1.085 128 I CA 0.888 62.197 61.300 0.015 0.000 1.347 128 I CB -0.189 37.817 38.000 0.011 0.000 1.044 128 I HN 0.165 nan 8.210 nan 0.000 0.408 129 I N 0.333 120.911 120.570 0.012 0.000 2.226 129 I HA -0.293 3.877 4.170 0.000 0.000 0.245 129 I C 2.445 178.570 176.117 0.014 0.000 1.100 129 I CA 1.420 62.727 61.300 0.012 0.000 1.374 129 I CB 0.128 38.133 38.000 0.009 0.000 1.057 129 I HN 0.138 nan 8.210 nan 0.000 0.413 130 I N 1.019 121.597 120.570 0.014 0.000 2.315 130 I HA -0.218 3.952 4.170 0.000 0.000 0.248 130 I C 2.440 178.569 176.117 0.020 0.000 1.117 130 I CA 1.712 63.021 61.300 0.015 0.000 1.404 130 I CB -0.506 37.502 38.000 0.012 0.000 1.071 130 I HN 0.245 nan 8.210 nan 0.000 0.419 131 A N -0.143 122.691 122.820 0.023 0.000 1.933 131 A HA -0.276 4.044 4.320 0.000 0.000 0.218 131 A C 2.423 180.029 177.584 0.035 0.000 1.175 131 A CA 1.936 53.991 52.037 0.031 0.000 0.628 131 A CB -0.689 18.331 19.000 0.033 0.000 0.814 131 A HN 0.449 nan 8.150 nan 0.000 0.444 132 K N -0.909 119.509 120.400 0.029 0.000 2.103 132 K HA -0.071 4.249 4.320 0.000 0.000 0.207 132 K C 0.907 177.525 176.600 0.029 0.000 1.048 132 K CA 0.658 56.962 56.287 0.029 0.000 0.930 132 K CB -0.195 32.316 32.500 0.019 0.000 0.716 132 K HN 0.427 nan 8.250 nan 0.000 0.444 133 L N 0.951 122.189 121.223 0.026 0.000 2.418 133 L HA 0.053 4.393 4.340 0.000 0.000 0.265 133 L C -0.216 176.674 176.870 0.034 0.000 1.143 133 L CA 0.741 55.597 54.840 0.026 0.000 0.809 133 L CB 0.852 42.922 42.059 0.019 0.000 1.124 133 L HN 0.398 nan 8.230 nan 0.000 0.456 134 S N 2.600 118.322 115.700 0.037 0.000 3.681 134 S HA -0.136 4.334 4.470 0.000 0.000 0.473 134 S C -0.633 174.004 174.600 0.062 0.000 0.830 134 S CA 0.646 58.874 58.200 0.047 0.000 1.355 134 S CB -1.078 62.146 63.200 0.040 0.000 0.892 134 S HN 0.814 nan 8.310 nan 0.000 0.649 135 V N 4.450 124.407 119.914 0.072 0.000 2.713 135 V HA 0.890 5.010 4.120 0.000 0.000 0.307 135 V C -0.005 176.141 176.094 0.086 0.000 1.052 135 V CA -0.648 61.709 62.300 0.094 0.000 0.967 135 V CB 1.903 33.806 31.823 0.133 0.000 1.019 135 V HN 0.690 nan 8.190 nan 0.000 0.459 136 I N 6.333 126.939 120.570 0.059 0.000 2.465 136 I HA 0.617 4.787 4.170 0.000 0.000 0.291 136 I C -2.376 173.679 176.117 -0.103 0.000 1.014 136 I CA -2.406 58.892 61.300 -0.002 0.000 1.093 136 I CB 2.454 40.448 38.000 -0.010 0.000 1.267 136 I HN 0.478 nan 8.210 nan 0.000 0.431 137 P HA 0.268 nan 4.420 nan 0.000 0.226 137 P C 0.070 177.214 177.300 -0.260 0.000 1.783 137 P CA -0.016 62.879 63.100 -0.341 0.000 0.980 137 P CB -0.395 31.147 31.700 -0.264 0.000 1.967 138 I N 1.522 122.028 120.570 -0.106 0.000 2.821 138 I HA -0.081 4.089 4.170 0.000 0.000 0.294 138 I C 0.570 176.643 176.117 -0.073 0.000 1.210 138 I CA 0.013 61.258 61.300 -0.093 0.000 1.430 138 I CB 0.474 38.443 38.000 -0.052 0.000 1.356 138 I HN 0.002 nan 8.210 nan 0.000 0.563 139 R N 8.538 128.991 120.500 -0.079 0.000 2.612 139 R HA 0.215 4.555 4.340 0.000 0.000 0.273 139 R C -0.097 176.195 176.300 -0.014 0.000 1.376 139 R CA 0.027 56.095 56.100 -0.053 0.000 1.171 139 R CB -0.200 30.067 30.300 -0.055 0.000 1.151 139 R HN 0.689 nan 8.270 nan 0.000 0.560 140 R N -0.152 120.357 120.500 0.015 0.000 3.173 140 R HA 0.522 4.862 4.340 0.000 0.000 0.225 140 R C 0.047 176.381 176.300 0.057 0.000 1.587 140 R CA -0.574 55.548 56.100 0.038 0.000 1.033 140 R CB 1.004 31.341 30.300 0.062 0.000 1.804 140 R HN 0.509 nan 8.270 nan 0.000 0.526 141 G N -0.506 108.321 108.800 0.045 0.000 2.572 141 G HA2 0.275 4.235 3.960 0.000 0.000 0.261 141 G HA3 0.275 4.235 3.960 0.000 0.000 0.261 141 G C -1.539 173.459 174.900 0.163 0.000 1.197 141 G CA -0.039 45.093 45.100 0.053 0.000 0.870 141 G HN 0.469 nan 8.290 nan 0.000 0.548 142 Y N -0.894 119.431 120.300 0.041 0.000 2.889 142 Y HA 0.534 5.084 4.550 0.000 0.000 0.317 142 Y C -0.747 175.260 175.900 0.179 0.000 1.414 142 Y CA -1.581 56.581 58.100 0.103 0.000 1.091 142 Y CB 1.055 39.580 38.460 0.108 0.000 1.358 142 Y HN 0.642 nan 8.280 nan 0.000 0.487 143 W N 2.766 123.726 121.300 -0.566 0.000 2.209 143 W HA 0.307 4.967 4.660 0.000 0.000 0.344 143 W C 0.456 176.964 176.519 -0.019 0.000 1.285 143 W CA 0.044 57.218 57.345 -0.285 0.000 1.267 143 W CB 0.154 29.466 29.460 -0.247 0.000 1.167 143 W HN 0.721 nan 8.180 nan 0.000 0.574 144 G N 4.462 113.374 108.800 0.186 0.000 2.195 144 G HA2 0.368 4.328 3.960 0.000 0.000 0.264 144 G HA3 0.368 4.328 3.960 0.000 0.000 0.264 144 G C -0.273 174.475 174.900 -0.253 0.000 1.148 144 G CA 0.820 45.891 45.100 -0.048 0.000 1.023 144 G HN 0.580 nan 8.290 nan 0.000 0.429 145 T N 1.054 115.546 114.554 -0.104 0.000 2.627 145 T HA 0.124 4.474 4.350 0.000 0.000 0.256 145 T C 0.065 174.745 174.700 -0.033 0.000 1.358 145 T CA -0.667 61.371 62.100 -0.104 0.000 1.104 145 T CB 0.042 68.859 68.868 -0.086 0.000 1.944 145 T HN 0.697 nan 8.240 nan 0.000 0.427 146 N N 2.087 120.780 118.700 -0.011 0.000 2.479 146 N HA 0.270 5.010 4.740 0.000 0.000 0.257 146 N C -0.733 174.792 175.510 0.025 0.000 1.232 146 N CA 0.046 53.097 53.050 0.002 0.000 0.920 146 N CB 0.803 39.290 38.487 0.001 0.000 1.105 146 N HN 0.461 nan 8.380 nan 0.000 0.444 147 L N 0.682 121.916 121.223 0.018 0.000 2.343 147 L HA 0.429 4.769 4.340 0.000 0.000 0.275 147 L C 1.330 178.216 176.870 0.027 0.000 1.056 147 L CA -0.799 54.057 54.840 0.027 0.000 0.804 147 L CB 1.511 43.576 42.059 0.010 0.000 1.203 147 L HN 0.765 nan 8.230 nan 0.000 0.440 148 G N 1.269 110.092 108.800 0.038 0.000 2.773 148 G HA2 0.357 4.317 3.960 0.000 0.000 0.186 148 G HA3 0.357 4.317 3.960 0.000 0.000 0.186 148 G C -0.773 174.134 174.900 0.012 0.000 1.411 148 G CA -0.382 44.735 45.100 0.029 0.000 1.054 148 G HN 0.551 nan 8.290 nan 0.000 0.579 149 Q N 1.241 121.047 119.800 0.010 0.000 2.322 149 Q HA 0.271 4.611 4.340 0.000 0.000 0.265 149 Q C -2.435 173.553 176.000 -0.021 0.000 0.985 149 Q CA -1.959 53.844 55.803 0.000 0.000 0.849 149 Q CB 2.617 31.363 28.738 0.013 0.000 1.274 149 Q HN 0.291 nan 8.270 nan 0.000 0.449 150 P HA -0.144 nan 4.420 nan 0.000 0.247 150 P C -0.851 176.374 177.300 -0.125 0.000 1.147 150 P CA 1.128 64.114 63.100 -0.190 0.000 0.964 150 P CB -0.319 31.291 31.700 -0.150 0.000 0.944 151 H N -1.154 117.935 119.070 0.031 0.000 3.141 151 H HA -0.172 4.384 4.556 0.000 0.000 0.260 151 H C 0.532 175.875 175.328 0.025 0.000 1.132 151 H CA 1.144 57.208 56.048 0.026 0.000 1.171 151 H CB -1.603 28.171 29.762 0.021 0.000 1.274 151 H HN 0.510 nan 8.280 nan 0.000 0.329 152 S N -0.836 114.926 115.700 0.102 0.000 2.704 152 S HA 0.654 5.124 4.470 0.000 0.000 0.296 152 S C -0.986 173.642 174.600 0.047 0.000 1.138 152 S CA -0.897 57.348 58.200 0.076 0.000 0.875 152 S CB 1.725 64.965 63.200 0.066 0.000 1.151 152 S HN 0.237 nan 8.310 nan 0.000 0.500 153 L N 2.246 123.492 121.223 0.038 0.000 2.360 153 L HA 0.793 5.133 4.340 0.000 0.000 0.271 153 L C 1.190 178.073 176.870 0.022 0.000 1.057 153 L CA 0.266 55.120 54.840 0.023 0.000 0.803 153 L CB 1.083 43.152 42.059 0.018 0.000 1.207 153 L HN 0.855 nan 8.230 nan 0.000 0.445 154 A N 2.066 124.895 122.820 0.015 0.000 1.902 154 A HA 0.098 4.418 4.320 0.000 0.000 0.217 154 A C 0.859 178.457 177.584 0.023 0.000 1.181 154 A CA 1.792 53.841 52.037 0.019 0.000 0.623 154 A CB -0.828 18.184 19.000 0.022 0.000 0.818 154 A HN 0.887 nan 8.150 nan 0.000 0.443 155 T N -4.082 110.486 114.554 0.024 0.000 2.762 155 T HA 0.496 4.846 4.350 0.000 0.000 0.301 155 T C -0.808 173.907 174.700 0.026 0.000 1.299 155 T CA -0.731 61.385 62.100 0.027 0.000 1.005 155 T CB 1.395 70.282 68.868 0.032 0.000 1.377 155 T HN 0.273 nan 8.240 nan 0.000 0.504 156 K N 0.400 120.817 120.400 0.028 0.000 2.249 156 K HA 0.595 4.915 4.320 0.000 0.000 0.280 156 K C -0.940 175.676 176.600 0.028 0.000 1.033 156 K CA -0.193 56.112 56.287 0.030 0.000 0.946 156 K CB 0.565 33.083 32.500 0.030 0.000 1.005 156 K HN 0.746 nan 8.250 nan 0.000 0.469 157 T N 1.919 116.489 114.554 0.025 0.000 2.912 157 T HA 0.229 4.579 4.350 0.000 0.000 0.299 157 T C -1.198 173.516 174.700 0.023 0.000 1.052 157 T CA -0.629 61.483 62.100 0.021 0.000 0.996 157 T CB 1.782 70.655 68.868 0.008 0.000 1.070 157 T HN 0.565 nan 8.240 nan 0.000 0.465 158 T N 1.151 115.719 114.554 0.023 0.000 2.824 158 T HA 0.729 5.079 4.350 0.000 0.000 0.282 158 T C -0.318 174.395 174.700 0.021 0.000 0.993 158 T CA -0.417 61.698 62.100 0.024 0.000 0.967 158 T CB 0.806 69.690 68.868 0.026 0.000 0.960 158 T HN 0.840 nan 8.240 nan 0.000 0.441 159 G N 3.046 111.859 108.800 0.021 0.000 2.617 159 G HA2 0.596 4.556 3.960 0.000 0.000 0.306 159 G HA3 0.596 4.556 3.960 0.000 0.000 0.306 159 G C -1.526 173.389 174.900 0.024 0.000 1.360 159 G CA -0.672 44.441 45.100 0.021 0.000 0.983 159 G HN 0.745 nan 8.290 nan 0.000 0.496 160 K N 0.749 121.164 120.400 0.024 0.000 2.274 160 K HA 0.562 4.882 4.320 0.000 0.000 0.262 160 K C -1.314 175.302 176.600 0.026 0.000 0.961 160 K CA -0.626 55.675 56.287 0.023 0.000 0.833 160 K CB 1.695 34.207 32.500 0.020 0.000 1.102 160 K HN 0.467 nan 8.250 nan 0.000 0.436 161 C N 4.794 124.109 119.300 0.026 0.000 2.346 161 C HA 0.780 5.240 4.460 0.000 0.000 0.326 161 C C 0.775 175.778 174.990 0.020 0.000 1.224 161 C CA 0.870 59.904 59.018 0.027 0.000 1.408 161 C CB -0.717 27.044 27.740 0.035 0.000 2.089 161 C HN 1.145 nan 8.230 nan 0.000 0.456 162 G N 5.135 113.945 108.800 0.017 0.000 2.547 162 G HA2 -0.243 3.717 3.960 0.000 0.000 0.271 162 G HA3 -0.243 3.717 3.960 0.000 0.000 0.271 162 G C 1.005 175.912 174.900 0.013 0.000 1.209 162 G CA 0.381 45.489 45.100 0.013 0.000 0.959 162 G HN 1.110 nan 8.290 nan 0.000 0.563 163 S N -0.425 115.282 115.700 0.011 0.000 2.561 163 S HA 0.279 4.749 4.470 0.000 0.000 0.225 163 S C 1.032 175.640 174.600 0.012 0.000 0.977 163 S CA 0.822 59.028 58.200 0.011 0.000 0.926 163 S CB 0.097 63.302 63.200 0.008 0.000 0.769 163 S HN 0.751 nan 8.310 nan 0.000 0.533 164 V N 2.605 122.527 119.914 0.014 0.000 2.498 164 V HA 0.332 4.452 4.120 0.000 0.000 0.279 164 V C 0.201 176.306 176.094 0.018 0.000 1.048 164 V CA -0.056 62.253 62.300 0.015 0.000 0.967 164 V CB 1.351 33.184 31.823 0.016 0.000 0.988 164 V HN 0.142 nan 8.190 nan 0.000 0.473 165 T N 4.236 118.801 114.554 0.019 0.000 2.861 165 T HA 0.627 4.977 4.350 0.000 0.000 0.287 165 T C -0.513 174.200 174.700 0.022 0.000 1.003 165 T CA -0.476 61.636 62.100 0.021 0.000 0.977 165 T CB 1.706 70.587 68.868 0.021 0.000 0.996 165 T HN 0.713 nan 8.240 nan 0.000 0.448 166 V N 1.410 121.338 119.914 0.024 0.000 2.680 166 V HA 0.796 4.916 4.120 0.000 0.000 0.309 166 V C -0.761 175.349 176.094 0.028 0.000 1.052 166 V CA -1.165 61.149 62.300 0.023 0.000 0.908 166 V CB 1.860 33.695 31.823 0.020 0.000 1.001 166 V HN 0.804 nan 8.190 nan 0.000 0.431 167 R N 3.827 124.348 120.500 0.035 0.000 2.561 167 R HA 0.778 5.118 4.340 0.000 0.000 0.297 167 R C -1.474 174.862 176.300 0.059 0.000 0.969 167 R CA -0.713 55.417 56.100 0.050 0.000 0.879 167 R CB 2.348 32.690 30.300 0.070 0.000 1.178 167 R HN 0.750 nan 8.270 nan 0.000 0.445 168 L N 4.020 125.275 121.223 0.054 0.000 2.362 168 L HA 0.593 4.933 4.340 0.000 0.000 0.275 168 L C -0.717 176.199 176.870 0.076 0.000 0.998 168 L CA -0.972 53.904 54.840 0.059 0.000 0.820 168 L CB 2.024 44.101 42.059 0.029 0.000 1.270 168 L HN 0.443 nan 8.230 nan 0.000 0.415 169 I N 4.223 124.860 120.570 0.112 0.000 2.582 169 I HA 0.550 4.720 4.170 0.000 0.000 0.292 169 I C -2.592 173.583 176.117 0.096 0.000 1.066 169 I CA -2.568 58.791 61.300 0.098 0.000 1.053 169 I CB 3.096 41.160 38.000 0.107 0.000 1.241 169 I HN 0.285 nan 8.210 nan 0.000 0.421 170 P HA 0.428 nan 4.420 nan 0.000 0.274 170 P C -1.244 176.095 177.300 0.066 0.000 1.231 170 P CA -0.209 62.926 63.100 0.059 0.000 0.790 170 P CB 0.984 32.709 31.700 0.041 0.000 0.951 171 A N 2.971 125.832 122.820 0.069 0.000 2.515 171 A HA 0.791 5.111 4.320 0.000 0.000 0.296 171 A C -2.786 174.834 177.584 0.060 0.000 1.094 171 A CA -1.726 50.352 52.037 0.069 0.000 0.718 171 A CB 0.585 19.641 19.000 0.093 0.000 1.307 171 A HN 0.285 nan 8.150 nan 0.000 0.408 172 P HA 0.396 nan 4.420 nan 0.000 0.276 172 P C -0.600 176.736 177.300 0.060 0.000 1.261 172 P CA -0.415 62.714 63.100 0.049 0.000 0.800 172 P CB 0.433 32.156 31.700 0.037 0.000 1.066 173 R N 0.323 120.863 120.500 0.067 0.000 2.590 173 R HA 0.393 4.733 4.340 0.000 0.000 0.274 173 R C 1.207 177.539 176.300 0.052 0.000 1.061 173 R CA 0.954 57.103 56.100 0.080 0.000 1.081 173 R CB -0.448 29.915 30.300 0.105 0.000 0.984 173 R HN 0.859 nan 8.270 nan 0.000 0.448 174 G N 0.714 109.537 108.800 0.039 0.000 2.213 174 G HA2 -0.302 3.659 3.960 0.000 0.000 0.236 174 G HA3 -0.302 3.659 3.960 0.000 0.000 0.236 174 G C 0.950 175.864 174.900 0.024 0.000 0.991 174 G CA 0.365 45.479 45.100 0.024 0.000 0.629 174 G HN 0.570 nan 8.290 nan 0.000 0.517 175 S N 0.225 115.946 115.700 0.035 0.000 2.368 175 S HA 0.395 4.866 4.470 0.000 0.000 0.224 175 S C 1.737 176.356 174.600 0.033 0.000 1.029 175 S CA 1.842 60.069 58.200 0.045 0.000 0.988 175 S CB -0.374 62.865 63.200 0.065 0.000 0.838 175 S HN 2.393 nan 8.310 nan 0.000 0.462 176 G N 0.681 109.491 108.800 0.017 0.000 2.712 176 G HA2 -0.197 3.763 3.960 0.000 0.000 0.683 176 G HA3 -0.197 3.763 3.960 0.000 0.000 0.683 176 G C -0.630 174.269 174.900 -0.003 0.000 1.320 176 G CA -0.424 44.675 45.100 -0.003 0.000 0.847 176 G HN 0.479 nan 8.290 nan 0.000 0.553 177 I N 0.849 121.407 120.570 -0.020 0.000 2.287 177 I HA 0.508 4.678 4.170 0.000 0.000 0.290 177 I C 0.230 176.315 176.117 -0.054 0.000 1.069 177 I CA -0.853 60.430 61.300 -0.028 0.000 1.237 177 I CB 0.408 38.392 38.000 -0.027 0.000 1.418 177 I HN 0.388 nan 8.210 nan 0.000 0.481 178 V N 8.425 128.286 119.914 -0.087 0.000 2.320 178 V HA 0.772 4.892 4.120 0.000 0.000 0.265 178 V C 0.348 176.299 176.094 -0.239 0.000 1.048 178 V CA -0.018 62.185 62.300 -0.161 0.000 0.865 178 V CB 0.182 31.870 31.823 -0.226 0.000 1.043 178 V HN 0.850 nan 8.190 nan 0.000 0.474 179 A N 3.821 126.543 122.820 -0.162 0.000 2.566 179 A HA 0.772 5.092 4.320 0.000 0.000 0.290 179 A C -0.291 177.237 177.584 -0.094 0.000 1.071 179 A CA -0.577 51.372 52.037 -0.147 0.000 0.658 179 A CB 1.260 20.201 19.000 -0.099 0.000 1.285 179 A HN 0.504 nan 8.150 nan 0.000 0.427 180 S N 0.772 116.429 115.700 -0.073 0.000 2.608 180 S HA 0.384 4.854 4.470 0.000 0.000 0.261 180 S C -1.683 172.897 174.600 -0.033 0.000 1.314 180 S CA -0.566 57.607 58.200 -0.046 0.000 0.992 180 S CB 0.395 63.575 63.200 -0.033 0.000 0.935 180 S HN 0.542 nan 8.310 nan 0.000 0.564 181 P HA -0.105 nan 4.420 nan 0.000 0.215 181 P C 1.323 178.617 177.300 -0.010 0.000 1.157 181 P CA 1.535 64.626 63.100 -0.015 0.000 0.868 181 P CB -0.101 31.592 31.700 -0.011 0.000 0.788 182 A N -0.633 122.183 122.820 -0.007 0.000 1.877 182 A HA -0.170 4.150 4.320 0.000 0.000 0.216 182 A C 2.362 179.948 177.584 0.003 0.000 1.186 182 A CA 2.056 54.093 52.037 0.001 0.000 0.620 182 A CB -1.738 17.264 19.000 0.003 0.000 0.822 182 A HN 0.034 nan 8.150 nan 0.000 0.443 183 V N 0.390 120.302 119.914 -0.004 0.000 2.343 183 V HA -0.278 3.842 4.120 0.000 0.000 0.247 183 V C 2.539 178.630 176.094 -0.006 0.000 1.051 183 V CA 2.408 64.707 62.300 -0.003 0.000 1.036 183 V CB -0.734 31.079 31.823 -0.017 0.000 0.654 183 V HN 0.723 nan 8.190 nan 0.000 0.451 184 K N 1.265 121.655 120.400 -0.017 0.000 2.026 184 K HA -0.266 4.054 4.320 0.000 0.000 0.208 184 K C 2.286 178.883 176.600 -0.005 0.000 1.048 184 K CA 2.118 58.395 56.287 -0.018 0.000 0.929 184 K CB -0.240 32.245 32.500 -0.025 0.000 0.713 184 K HN 0.640 nan 8.250 nan 0.000 0.439 185 K N 0.476 120.876 120.400 0.000 0.000 2.103 185 K HA -0.186 4.134 4.320 0.000 0.000 0.207 185 K C 2.166 178.776 176.600 0.016 0.000 1.048 185 K CA 1.500 57.791 56.287 0.007 0.000 0.930 185 K CB -0.408 32.097 32.500 0.009 0.000 0.716 185 K HN 0.151 nan 8.250 nan 0.000 0.444 186 L N 1.258 122.494 121.223 0.022 0.000 2.027 186 L HA -0.035 4.305 4.340 0.000 0.000 0.206 186 L C 2.098 178.986 176.870 0.030 0.000 1.074 186 L CA 1.348 56.210 54.840 0.037 0.000 0.745 186 L CB -0.417 41.674 42.059 0.053 0.000 0.898 186 L HN 0.141 nan 8.230 nan 0.000 0.433 187 L N -0.189 121.045 121.223 0.018 0.000 2.131 187 L HA -0.214 4.126 4.340 0.000 0.000 0.210 187 L C 2.745 179.625 176.870 0.017 0.000 1.092 187 L CA 2.040 56.888 54.840 0.014 0.000 0.759 187 L CB -1.034 41.027 42.059 0.005 0.000 0.903 187 L HN 0.557 nan 8.230 nan 0.000 0.435 188 Q N -0.921 118.886 119.800 0.011 0.000 2.046 188 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 188 Q C 2.109 178.121 176.000 0.020 0.000 0.975 188 Q CA 1.368 57.177 55.803 0.009 0.000 0.836 188 Q CB -0.657 28.080 28.738 -0.001 0.000 0.896 188 Q HN 0.320 nan 8.270 nan 0.000 0.428 189 L N 1.464 122.701 121.223 0.024 0.000 2.201 189 L HA -0.048 4.292 4.340 0.000 0.000 0.212 189 L C 2.576 179.472 176.870 0.042 0.000 1.105 189 L CA 1.579 56.438 54.840 0.033 0.000 0.775 189 L CB -0.841 41.239 42.059 0.035 0.000 0.913 189 L HN 0.369 nan 8.230 nan 0.000 0.440 190 A N -0.670 122.174 122.820 0.040 0.000 2.024 190 A HA 0.118 4.438 4.320 0.000 0.000 0.220 190 A C 2.061 179.677 177.584 0.052 0.000 1.164 190 A CA 1.583 53.644 52.037 0.041 0.000 0.643 190 A CB -0.722 18.294 19.000 0.027 0.000 0.806 190 A HN 0.564 nan 8.150 nan 0.000 0.451 191 G N -2.917 105.916 108.800 0.054 0.000 2.179 191 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 191 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 191 G C 0.163 175.118 174.900 0.091 0.000 0.990 191 G CA 0.008 45.154 45.100 0.077 0.000 0.646 191 G HN 0.844 nan 8.290 nan 0.000 0.517 192 V N 1.755 121.708 119.914 0.065 0.000 2.508 192 V HA 0.316 4.436 4.120 0.000 0.000 0.281 192 V C 1.328 177.451 176.094 0.049 0.000 1.041 192 V CA 0.256 62.599 62.300 0.072 0.000 1.016 192 V CB 1.524 33.375 31.823 0.046 0.000 0.984 192 V HN 0.302 nan 8.190 nan 0.000 0.478 193 E N 1.858 122.097 120.200 0.064 0.000 2.216 193 E HA 0.103 4.453 4.350 0.000 0.000 0.192 193 E C -0.134 176.464 176.600 -0.004 0.000 0.973 193 E CA 0.535 56.913 56.400 -0.037 0.000 0.851 193 E CB 0.428 29.957 29.700 -0.285 0.000 0.804 193 E HN 0.694 nan 8.360 nan 0.000 0.477 194 D N 0.411 120.844 120.400 0.054 0.000 2.686 194 D HA 0.311 4.951 4.640 0.000 0.000 0.249 194 D C -0.431 175.905 176.300 0.059 0.000 1.260 194 D CA -0.280 53.751 54.000 0.051 0.000 0.910 194 D CB 2.327 43.170 40.800 0.072 0.000 1.323 194 D HN -0.154 nan 8.370 nan 0.000 0.561 195 V N -0.490 119.454 119.914 0.050 0.000 3.204 195 V HA 0.589 4.709 4.120 0.000 0.000 0.298 195 V C -1.855 174.288 176.094 0.081 0.000 1.328 195 V CA -1.007 61.332 62.300 0.066 0.000 1.035 195 V CB 2.285 34.131 31.823 0.038 0.000 1.095 195 V HN 0.402 nan 8.190 nan 0.000 0.442 196 Y N 1.892 122.199 120.300 0.011 0.000 2.364 196 Y HA 0.832 5.382 4.550 0.000 0.000 0.340 196 Y C 0.227 176.133 175.900 0.009 0.000 0.975 196 Y CA 0.552 58.657 58.100 0.009 0.000 1.089 196 Y CB 1.971 40.436 38.460 0.009 0.000 1.192 196 Y HN 1.226 nan 8.280 nan 0.000 0.454 197 T N 2.089 116.375 114.554 -0.446 0.000 2.831 197 T HA 0.697 5.048 4.350 0.000 0.000 0.287 197 T C -1.218 173.379 174.700 -0.172 0.000 1.070 197 T CA -0.946 61.064 62.100 -0.150 0.000 1.010 197 T CB 2.182 70.978 68.868 -0.119 0.000 1.264 197 T HN 0.566 nan 8.240 nan 0.000 0.532 198 Q N -0.207 119.585 119.800 -0.014 0.000 2.378 198 Q HA 0.551 4.891 4.340 0.000 0.000 0.262 198 Q C -1.937 174.074 176.000 0.017 0.000 0.978 198 Q CA -0.296 55.523 55.803 0.025 0.000 0.918 198 Q CB 2.183 30.995 28.738 0.124 0.000 1.415 198 Q HN 0.798 nan 8.270 nan 0.000 0.409 199 S N 3.820 119.523 115.700 0.006 0.000 2.437 199 S HA 0.752 5.222 4.470 0.000 0.000 0.305 199 S C -0.844 173.766 174.600 0.017 0.000 1.109 199 S CA -0.771 57.435 58.200 0.009 0.000 1.099 199 S CB 0.453 63.653 63.200 -0.000 0.000 1.004 199 S HN 0.699 nan 8.310 nan 0.000 0.475 200 N N 1.156 119.868 118.700 0.020 0.000 2.405 200 N HA 0.733 5.473 4.740 0.000 0.000 0.285 200 N C 0.242 175.762 175.510 0.017 0.000 1.262 200 N CA -0.227 52.835 53.050 0.020 0.000 0.773 200 N CB 1.077 39.579 38.487 0.025 0.000 1.490 200 N HN 0.759 nan 8.380 nan 0.000 0.486 201 G N 0.747 109.556 108.800 0.015 0.000 2.553 201 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 201 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 201 G C -0.712 174.195 174.900 0.011 0.000 1.277 201 G CA 0.000 45.108 45.100 0.013 0.000 0.910 201 G HN 0.946 nan 8.290 nan 0.000 0.576 202 K N 0.072 120.478 120.400 0.010 0.000 2.448 202 K HA 0.422 4.742 4.320 0.000 0.000 0.278 202 K C 0.668 177.272 176.600 0.008 0.000 1.009 202 K CA 0.911 57.203 56.287 0.008 0.000 0.995 202 K CB 0.416 32.920 32.500 0.007 0.000 0.917 202 K HN 0.609 nan 8.250 nan 0.000 0.481 203 T N 4.533 119.090 114.554 0.006 0.000 3.268 203 T HA 0.138 4.488 4.350 0.000 0.000 0.258 203 T C -0.239 174.463 174.700 0.003 0.000 0.966 203 T CA -0.539 61.564 62.100 0.005 0.000 0.952 203 T CB -0.297 68.573 68.868 0.003 0.000 1.132 203 T HN 0.573 nan 8.240 nan 0.000 0.536 204 R N 1.276 121.778 120.500 0.003 0.000 2.370 204 R HA 0.167 4.507 4.340 0.000 0.000 0.309 204 R C 1.899 178.200 176.300 0.002 0.000 1.059 204 R CA 0.537 56.638 56.100 0.001 0.000 0.981 204 R CB 0.581 30.881 30.300 0.000 0.000 0.972 204 R HN 0.467 nan 8.270 nan 0.000 0.437 205 T N 2.982 117.536 114.554 0.000 0.000 2.708 205 T HA -0.156 4.194 4.350 0.000 0.000 0.266 205 T C 1.744 176.445 174.700 0.001 0.000 1.037 205 T CA 0.779 62.880 62.100 0.001 0.000 1.146 205 T CB -0.065 68.803 68.868 -0.001 0.000 0.865 205 T HN 0.429 nan 8.240 nan 0.000 0.435 206 L N 1.337 122.558 121.223 -0.003 0.000 2.005 206 L HA 0.087 4.427 4.340 0.000 0.000 0.207 206 L C 2.842 179.708 176.870 -0.006 0.000 1.072 206 L CA 1.983 56.819 54.840 -0.007 0.000 0.744 206 L CB -1.692 40.361 42.059 -0.010 0.000 0.895 206 L HN 0.455 nan 8.230 nan 0.000 0.433 207 E N 0.099 120.296 120.200 -0.004 0.000 2.049 207 E HA -0.238 4.112 4.350 0.000 0.000 0.198 207 E C 0.956 177.557 176.600 0.001 0.000 1.007 207 E CA 1.737 58.135 56.400 -0.003 0.000 0.809 207 E CB 0.252 29.951 29.700 -0.001 0.000 0.749 207 E HN 0.447 nan 8.360 nan 0.000 0.450 208 N N -2.110 116.594 118.700 0.006 0.000 1.899 208 N HA -0.040 4.700 4.740 0.000 0.000 0.223 208 N C 0.899 176.421 175.510 0.021 0.000 1.411 208 N CA 0.807 53.865 53.050 0.014 0.000 0.737 208 N CB 0.489 38.985 38.487 0.016 0.000 1.100 208 N HN 0.209 nan 8.380 nan 0.000 0.527 209 T N -0.164 114.400 114.554 0.016 0.000 2.777 209 T HA -0.118 4.232 4.350 0.000 0.000 0.266 209 T C 2.156 176.874 174.700 0.030 0.000 1.040 209 T CA 1.278 63.389 62.100 0.020 0.000 1.141 209 T CB -0.355 68.521 68.868 0.012 0.000 0.868 209 T HN 0.128 nan 8.240 nan 0.000 0.444 210 L N 0.806 122.045 121.223 0.027 0.000 2.027 210 L HA 0.289 4.629 4.340 0.000 0.000 0.206 210 L C 2.454 179.367 176.870 0.071 0.000 1.074 210 L CA 1.926 56.790 54.840 0.041 0.000 0.745 210 L CB -1.320 40.752 42.059 0.021 0.000 0.898 210 L HN 0.112 nan 8.230 nan 0.000 0.433 211 K N 0.705 121.135 120.400 0.049 0.000 2.097 211 K HA -0.017 4.303 4.320 0.000 0.000 0.206 211 K C 2.079 178.756 176.600 0.128 0.000 1.049 211 K CA 1.689 58.018 56.287 0.071 0.000 0.933 211 K CB -0.718 31.799 32.500 0.028 0.000 0.717 211 K HN 0.498 nan 8.250 nan 0.000 0.442 212 A N 0.468 123.336 122.820 0.081 0.000 1.902 212 A HA -0.050 4.270 4.320 0.000 0.000 0.217 212 A C 2.373 180.001 177.584 0.074 0.000 1.181 212 A CA 1.983 54.062 52.037 0.069 0.000 0.623 212 A CB -1.055 17.971 19.000 0.043 0.000 0.818 212 A HN 0.432 nan 8.150 nan 0.000 0.443 213 A N -1.071 121.796 122.820 0.078 0.000 1.877 213 A HA -0.045 4.275 4.320 0.000 0.000 0.216 213 A C 2.066 179.692 177.584 0.070 0.000 1.186 213 A CA 1.595 53.668 52.037 0.060 0.000 0.620 213 A CB -0.778 18.256 19.000 0.058 0.000 0.822 213 A HN 0.716 nan 8.150 nan 0.000 0.443 214 F N 1.353 121.296 119.950 -0.012 0.000 2.095 214 F HA -0.230 4.297 4.527 0.000 0.000 0.298 214 F C 2.334 178.121 175.800 -0.021 0.000 1.104 214 F CA 2.392 60.382 58.000 -0.015 0.000 1.232 214 F CB -0.324 38.669 39.000 -0.012 0.000 0.987 214 F HN 0.137 nan 8.300 nan 0.000 0.475 215 V N -0.543 119.444 119.914 0.122 0.000 2.407 215 V HA -0.134 3.986 4.120 0.000 0.000 0.248 215 V C 2.441 178.470 176.094 -0.109 0.000 1.055 215 V CA 1.566 63.868 62.300 0.003 0.000 1.049 215 V CB -2.033 29.842 31.823 0.088 0.000 0.662 215 V HN 0.388 nan 8.190 nan 0.000 0.455 216 A N 0.575 123.355 122.820 -0.066 0.000 1.902 216 A HA -0.132 4.188 4.320 0.000 0.000 0.217 216 A C 2.312 179.815 177.584 -0.136 0.000 1.181 216 A CA 2.190 54.184 52.037 -0.071 0.000 0.623 216 A CB -0.685 18.297 19.000 -0.031 0.000 0.818 216 A HN 0.611 nan 8.150 nan 0.000 0.443 217 I N -0.575 119.877 120.570 -0.196 0.000 2.252 217 I HA -0.158 4.012 4.170 0.000 0.000 0.245 217 I C 2.396 178.325 176.117 -0.313 0.000 1.102 217 I CA 1.381 62.541 61.300 -0.233 0.000 1.385 217 I CB -0.368 37.484 38.000 -0.247 0.000 1.064 217 I HN 0.347 nan 8.210 nan 0.000 0.414 218 G N 0.594 109.134 108.800 -0.434 0.000 2.422 218 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 218 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 218 G C 1.493 176.177 174.900 -0.360 0.000 1.146 218 G CA 0.883 45.734 45.100 -0.414 0.000 0.769 218 G HN 0.477 nan 8.290 nan 0.000 0.547 219 N N 1.127 119.658 118.700 -0.281 0.000 2.223 219 N HA -0.093 4.647 4.740 0.000 0.000 0.185 219 N C 1.027 176.312 175.510 -0.375 0.000 1.016 219 N CA 1.306 54.203 53.050 -0.255 0.000 0.863 219 N CB -0.451 37.980 38.487 -0.093 0.000 0.983 219 N HN 0.363 nan 8.380 nan 0.000 0.429 220 T N -0.822 113.560 114.554 -0.286 0.000 2.934 220 T HA 0.061 4.411 4.350 0.000 0.000 0.306 220 T C -0.402 174.079 174.700 -0.364 0.000 1.042 220 T CA 0.119 62.095 62.100 -0.207 0.000 1.145 220 T CB 0.319 69.108 68.868 -0.132 0.000 0.982 220 T HN 0.076 nan 8.240 nan 0.000 0.544 221 Y N 0.998 121.276 120.300 -0.037 0.000 2.570 221 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 221 Y C 0.907 176.790 175.900 -0.029 0.000 1.014 221 Y CA 0.021 58.100 58.100 -0.034 0.000 1.063 221 Y CB 2.521 40.964 38.460 -0.028 0.000 1.272 221 Y HN 1.349 nan 8.280 nan 0.000 0.477 222 G N 0.000 108.893 108.800 0.155 0.000 5.446 222 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 222 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 222 G CA 0.000 45.146 45.100 0.076 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925