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 2jkn_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ 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 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.176 174.900 -1.206 0.000 0.946 0 G CA 0.000 44.636 45.100 -0.772 0.000 0.502 1 S N -1.449 113.323 115.700 -1.545 0.000 2.615 1 S HA 0.752 5.221 4.470 -0.001 0.000 0.269 1 S C -1.556 172.611 174.600 -0.721 0.000 1.161 1 S CA -0.808 56.768 58.200 -1.039 0.000 0.817 1 S CB 1.744 64.692 63.200 -0.421 0.000 1.131 1 S HN 1.566 nan 8.310 nan 0.000 0.467 2 F N 1.716 121.475 119.950 -0.319 0.000 2.404 2 F HA 0.611 5.138 4.527 -0.001 0.000 0.345 2 F C -0.121 175.549 175.800 -0.217 0.000 1.110 2 F CA 0.060 57.999 58.000 -0.102 0.000 1.130 2 F CB 1.406 40.475 39.000 0.116 0.000 1.129 2 F HN 0.665 nan 8.300 nan 0.000 0.500 3 T N 7.873 121.790 114.554 -1.061 0.000 2.772 3 T HA 0.317 4.666 4.350 -0.001 0.000 0.288 3 T C -2.652 171.245 174.700 -1.338 0.000 0.994 3 T CA -1.412 60.061 62.100 -1.044 0.000 0.951 3 T CB 1.180 69.319 68.868 -1.215 0.000 0.933 3 T HN 0.311 nan 8.240 nan 0.000 0.447 4 P HA 0.290 nan 4.420 nan 0.000 0.267 4 P C -0.453 176.695 177.300 -0.255 0.000 1.209 4 P CA -0.113 62.749 63.100 -0.397 0.000 0.763 4 P CB 0.573 32.275 31.700 0.004 0.000 0.816 5 S N 2.326 117.950 115.700 -0.127 0.000 2.612 5 S HA 0.583 5.053 4.470 -0.001 0.000 0.167 5 S C -0.528 174.123 174.600 0.085 0.000 0.961 5 S CA 0.171 58.373 58.200 0.004 0.000 1.085 5 S CB -0.763 62.482 63.200 0.074 0.000 1.477 5 S HN 0.761 nan 8.310 nan 0.000 0.413 6 G N 1.706 110.560 108.800 0.092 0.000 2.333 6 G HA2 0.426 4.386 3.960 -0.001 0.000 0.288 6 G HA3 0.426 4.386 3.960 -0.001 0.000 0.288 6 G C -0.496 174.467 174.900 0.105 0.000 1.286 6 G CA 0.176 45.344 45.100 0.113 0.000 0.865 6 G HN 1.104 nan 8.290 nan 0.000 0.506 7 T N -2.498 112.118 114.554 0.104 0.000 2.922 7 T HA 0.771 5.121 4.350 -0.001 0.000 0.281 7 T C -0.134 174.623 174.700 0.095 0.000 1.005 7 T CA -0.167 61.985 62.100 0.086 0.000 0.982 7 T CB 1.807 70.715 68.868 0.066 0.000 1.158 7 T HN 0.741 nan 8.240 nan 0.000 0.566 8 T N 0.502 115.100 114.554 0.073 0.000 2.797 8 T HA 0.670 5.019 4.350 -0.001 0.000 0.279 8 T C 0.116 174.842 174.700 0.045 0.000 0.991 8 T CA -0.680 61.459 62.100 0.066 0.000 0.979 8 T CB 1.194 70.097 68.868 0.060 0.000 0.943 8 T HN 0.994 nan 8.240 nan 0.000 0.444 9 G N 1.590 110.412 108.800 0.036 0.000 2.416 9 G HA2 0.562 4.521 3.960 -0.001 0.000 0.324 9 G HA3 0.562 4.521 3.960 -0.001 0.000 0.324 9 G C -0.619 174.281 174.900 0.000 0.000 1.194 9 G CA -0.525 44.583 45.100 0.014 0.000 0.922 9 G HN 0.615 nan 8.290 nan 0.000 0.467 10 T N 1.652 116.204 114.554 -0.004 0.000 2.786 10 T HA 0.491 4.841 4.350 -0.001 0.000 0.283 10 T C -0.042 174.647 174.700 -0.018 0.000 0.992 10 T CA -0.246 61.850 62.100 -0.007 0.000 0.954 10 T CB 1.457 70.327 68.868 0.003 0.000 0.934 10 T HN 0.367 nan 8.240 nan 0.000 0.440 11 T N 5.048 119.586 114.554 -0.027 0.000 2.749 11 T HA 0.429 4.779 4.350 -0.001 0.000 0.287 11 T C -0.100 174.595 174.700 -0.009 0.000 0.970 11 T CA -0.719 61.360 62.100 -0.035 0.000 0.980 11 T CB 0.610 69.437 68.868 -0.068 0.000 0.924 11 T HN 0.384 nan 8.240 nan 0.000 0.456 12 K N 2.482 122.880 120.400 -0.003 0.000 2.316 12 K HA 0.739 5.059 4.320 -0.001 0.000 0.251 12 K C -1.360 175.256 176.600 0.027 0.000 0.934 12 K CA -1.008 55.292 56.287 0.021 0.000 0.802 12 K CB 2.318 34.827 32.500 0.015 0.000 1.171 12 K HN 0.295 nan 8.250 nan 0.000 0.426 13 L N 0.745 122.009 121.223 0.067 0.000 2.464 13 L HA 0.403 4.742 4.340 -0.001 0.000 0.266 13 L C -1.335 175.612 176.870 0.128 0.000 0.965 13 L CA 0.039 54.917 54.840 0.065 0.000 0.833 13 L CB 2.522 44.600 42.059 0.031 0.000 1.296 13 L HN 0.541 nan 8.230 nan 0.000 0.405 14 T N 4.156 118.763 114.554 0.089 0.000 2.767 14 T HA 0.604 4.953 4.350 -0.001 0.000 0.284 14 T C -0.501 174.257 174.700 0.096 0.000 0.973 14 T CA -0.285 61.883 62.100 0.113 0.000 0.996 14 T CB 1.247 70.153 68.868 0.063 0.000 0.927 14 T HN 0.386 nan 8.240 nan 0.000 0.456 15 V N 4.497 124.500 119.914 0.148 0.000 2.481 15 V HA 0.706 4.825 4.120 -0.001 0.000 0.286 15 V C 0.728 176.868 176.094 0.076 0.000 1.042 15 V CA -0.542 61.802 62.300 0.073 0.000 0.928 15 V CB 1.614 33.455 31.823 0.029 0.000 0.986 15 V HN 1.119 nan 8.190 nan 0.000 0.462 16 T N 1.243 115.820 114.554 0.039 0.000 2.831 16 T HA 0.611 4.960 4.350 -0.001 0.000 0.287 16 T C -0.528 174.185 174.700 0.022 0.000 1.070 16 T CA -0.901 61.219 62.100 0.033 0.000 1.010 16 T CB 2.158 71.041 68.868 0.024 0.000 1.264 16 T HN 0.471 nan 8.240 nan 0.000 0.532 17 E N 0.394 120.605 120.200 0.019 0.000 2.602 17 E HA 0.282 4.632 4.350 -0.001 0.000 0.255 17 E C 1.059 177.664 176.600 0.009 0.000 1.268 17 E CA -0.897 55.511 56.400 0.013 0.000 1.007 17 E CB 0.790 30.498 29.700 0.012 0.000 1.208 17 E HN 0.625 nan 8.360 nan 0.000 0.584 18 K N 0.347 120.751 120.400 0.006 0.000 2.063 18 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 18 K C 0.855 177.458 176.600 0.005 0.000 1.048 18 K CA 0.697 56.987 56.287 0.004 0.000 0.928 18 K CB -0.230 32.272 32.500 0.003 0.000 0.713 18 K HN 0.473 nan 8.250 nan 0.000 0.442 19 C N 3.021 122.324 119.300 0.005 0.000 2.416 19 C HA 0.247 4.706 4.460 -0.001 0.000 0.355 19 C C -0.104 174.890 174.990 0.007 0.000 1.211 19 C CA -0.512 58.509 59.018 0.005 0.000 1.699 19 C CB -0.950 26.793 27.740 0.005 0.000 2.310 19 C HN 0.365 nan 8.230 nan 0.000 0.539 20 Q N 4.830 124.634 119.800 0.006 0.000 2.333 20 Q HA 0.603 4.943 4.340 -0.001 0.000 0.268 20 Q C -1.546 174.458 176.000 0.006 0.000 1.007 20 Q CA -0.476 55.331 55.803 0.008 0.000 0.810 20 Q CB 1.691 30.433 28.738 0.007 0.000 1.264 20 Q HN 0.682 nan 8.270 nan 0.000 0.452 21 V N 5.371 125.289 119.914 0.007 0.000 2.293 21 V HA 0.406 4.526 4.120 -0.001 0.000 0.275 21 V C -0.300 175.798 176.094 0.006 0.000 1.021 21 V CA -0.622 61.681 62.300 0.006 0.000 0.815 21 V CB 1.076 32.902 31.823 0.005 0.000 1.025 21 V HN 0.735 nan 8.190 nan 0.000 0.448 22 R N 3.374 123.877 120.500 0.005 0.000 2.267 22 R HA 0.552 4.892 4.340 -0.001 0.000 0.319 22 R C -0.837 175.465 176.300 0.003 0.000 1.067 22 R CA -0.292 55.810 56.100 0.005 0.000 0.936 22 R CB 1.334 31.636 30.300 0.004 0.000 1.006 22 R HN 0.506 nan 8.270 nan 0.000 0.452 23 V N 3.328 123.244 119.914 0.003 0.000 2.417 23 V HA 0.609 4.729 4.120 -0.001 0.000 0.291 23 V C 0.842 176.937 176.094 0.002 0.000 1.024 23 V CA -0.109 62.192 62.300 0.002 0.000 0.861 23 V CB 1.109 32.933 31.823 0.002 0.000 0.985 23 V HN 1.085 nan 8.190 nan 0.000 0.436 24 G N 4.831 113.632 108.800 0.001 0.000 2.642 24 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.231 24 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.231 24 G C -0.562 174.339 174.900 0.000 0.000 1.338 24 G CA -0.323 44.777 45.100 0.001 0.000 0.883 24 G HN 0.690 nan 8.290 nan 0.000 0.570 25 D N -0.093 120.307 120.400 0.000 0.000 2.449 25 D HA 0.346 4.985 4.640 -0.001 0.000 0.236 25 D C 1.053 177.353 176.300 -0.000 0.000 1.149 25 D CA -0.151 53.848 54.000 -0.000 0.000 0.878 25 D CB 0.769 41.569 40.800 -0.001 0.000 1.198 25 D HN 0.716 nan 8.370 nan 0.000 0.446 26 L N 2.188 123.411 121.223 -0.001 0.000 2.578 26 L HA 0.112 4.451 4.340 -0.001 0.000 0.279 26 L C 0.448 177.317 176.870 -0.002 0.000 1.227 26 L CA 0.918 55.757 54.840 -0.001 0.000 0.900 26 L CB -0.081 41.977 42.059 -0.003 0.000 1.144 26 L HN 0.593 nan 8.230 nan 0.000 0.496 27 T N 1.369 115.923 114.554 -0.001 0.000 2.812 27 T HA 0.577 4.926 4.350 -0.001 0.000 0.294 27 T C -0.560 174.140 174.700 -0.001 0.000 1.159 27 T CA -0.925 61.175 62.100 -0.000 0.000 1.008 27 T CB 0.930 69.800 68.868 0.004 0.000 1.289 27 T HN 0.331 nan 8.240 nan 0.000 0.514 28 V N 1.481 121.394 119.914 -0.002 0.000 2.427 28 V HA 0.618 4.738 4.120 -0.001 0.000 0.268 28 V C 0.528 176.624 176.094 0.003 0.000 1.046 28 V CA -0.072 62.225 62.300 -0.006 0.000 0.970 28 V CB -0.299 31.515 31.823 -0.015 0.000 1.001 28 V HN 1.241 nan 8.190 nan 0.000 0.476 29 A N 6.105 128.926 122.820 0.002 0.000 2.449 29 A HA 0.894 5.213 4.320 -0.001 0.000 0.302 29 A C -0.614 176.971 177.584 0.001 0.000 1.048 29 A CA -0.882 51.160 52.037 0.009 0.000 0.708 29 A CB 1.745 20.752 19.000 0.012 0.000 1.274 29 A HN 0.733 nan 8.150 nan 0.000 0.410 30 K N 0.544 120.944 120.400 -0.000 0.000 2.477 30 K HA 0.618 4.937 4.320 -0.001 0.000 0.255 30 K C -0.355 176.242 176.600 -0.005 0.000 0.952 30 K CA -0.649 55.633 56.287 -0.008 0.000 0.826 30 K CB 2.277 34.764 32.500 -0.021 0.000 1.331 30 K HN 0.870 nan 8.250 nan 0.000 0.437 31 T N -1.600 112.950 114.554 -0.006 0.000 2.868 31 T HA 0.136 4.486 4.350 -0.001 0.000 0.292 31 T C 1.209 175.901 174.700 -0.012 0.000 1.028 31 T CA -0.566 61.532 62.100 -0.003 0.000 1.059 31 T CB 0.829 69.697 68.868 -0.001 0.000 0.991 31 T HN 0.725 nan 8.240 nan 0.000 0.531 32 R N 1.054 121.547 120.500 -0.011 0.000 2.152 32 R HA 0.016 4.356 4.340 -0.001 0.000 0.232 32 R C 2.381 178.671 176.300 -0.018 0.000 1.117 32 R CA 1.268 57.356 56.100 -0.021 0.000 0.981 32 R CB -1.285 29.007 30.300 -0.014 0.000 0.870 32 R HN 0.750 nan 8.270 nan 0.000 0.451 33 G N 1.344 110.138 108.800 -0.009 0.000 2.470 33 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 33 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 33 G C 1.256 176.152 174.900 -0.007 0.000 1.121 33 G CA 0.240 45.336 45.100 -0.007 0.000 0.766 33 G HN 0.409 nan 8.290 nan 0.000 0.553 34 Q N -0.564 119.230 119.800 -0.010 0.000 2.451 34 Q HA 0.246 4.586 4.340 -0.001 0.000 0.206 34 Q C 0.879 176.872 176.000 -0.012 0.000 0.947 34 Q CA -0.143 55.654 55.803 -0.009 0.000 0.937 34 Q CB 0.127 28.860 28.738 -0.010 0.000 1.025 34 Q HN 0.398 nan 8.270 nan 0.000 0.511 35 L N 2.543 123.754 121.223 -0.020 0.000 2.672 35 L HA 0.112 4.451 4.340 -0.001 0.000 0.238 35 L C 0.494 177.361 176.870 -0.006 0.000 1.392 35 L CA -0.392 54.434 54.840 -0.023 0.000 1.238 35 L CB -0.964 41.066 42.059 -0.048 0.000 1.548 35 L HN 0.108 nan 8.230 nan 0.000 0.423 36 T N -4.330 110.226 114.554 0.003 0.000 2.874 36 T HA 0.172 4.521 4.350 -0.001 0.000 0.281 36 T C 0.047 174.759 174.700 0.019 0.000 0.994 36 T CA -0.929 61.176 62.100 0.009 0.000 1.015 36 T CB 1.721 70.594 68.868 0.008 0.000 1.028 36 T HN 0.141 nan 8.240 nan 0.000 0.523 37 D N 0.562 120.972 120.400 0.017 0.000 2.493 37 D HA 0.312 4.951 4.640 -0.001 0.000 0.240 37 D C 1.249 177.565 176.300 0.027 0.000 1.142 37 D CA 1.343 55.356 54.000 0.021 0.000 0.872 37 D CB -0.093 40.711 40.800 0.008 0.000 1.173 37 D HN 1.122 nan 8.370 nan 0.000 0.467 38 A N 2.234 125.082 122.820 0.047 0.000 3.396 38 A HA -0.160 4.160 4.320 -0.001 0.000 0.267 38 A C 0.954 178.626 177.584 0.146 0.000 1.139 38 A CA 1.042 53.116 52.037 0.061 0.000 1.115 38 A CB -2.309 16.675 19.000 -0.027 0.000 1.133 38 A HN 1.315 nan 8.150 nan 0.000 0.920 39 A N 0.707 123.590 122.820 0.106 0.000 2.546 39 A HA 0.502 4.822 4.320 -0.001 0.000 0.243 39 A C -1.391 176.266 177.584 0.121 0.000 1.063 39 A CA -0.068 52.025 52.037 0.093 0.000 0.757 39 A CB -0.192 18.831 19.000 0.038 0.000 0.991 39 A HN 0.535 nan 8.150 nan 0.000 0.503 40 P HA 0.227 nan 4.420 nan 0.000 0.276 40 P C 0.257 177.481 177.300 -0.127 0.000 1.230 40 P CA 0.002 63.060 63.100 -0.071 0.000 0.776 40 P CB 0.973 32.655 31.700 -0.029 0.000 0.888 41 I N 1.074 121.511 120.570 -0.222 0.000 3.039 41 I HA 0.289 4.459 4.170 -0.001 0.000 0.270 41 I C 1.216 177.239 176.117 -0.157 0.000 1.150 41 I CA 0.770 61.978 61.300 -0.152 0.000 1.448 41 I CB 0.138 38.057 38.000 -0.134 0.000 1.197 41 I HN 0.526 nan 8.210 nan 0.000 0.450 42 G N 0.956 109.619 108.800 -0.229 0.000 2.340 42 G HA2 0.304 4.263 3.960 -0.001 0.000 0.298 42 G HA3 0.304 4.263 3.960 -0.001 0.000 0.298 42 G C -3.201 171.571 174.900 -0.214 0.000 1.498 42 G CA -0.616 44.377 45.100 -0.178 0.000 0.847 42 G HN -0.262 nan 8.290 nan 0.000 0.594 43 P HA 0.643 nan 4.420 nan 0.000 0.287 43 P C -0.835 176.404 177.300 -0.103 0.000 1.270 43 P CA -0.663 62.359 63.100 -0.131 0.000 0.844 43 P CB 2.293 33.942 31.700 -0.085 0.000 1.068 44 V N 1.599 121.458 119.914 -0.091 0.000 2.409 44 V HA 0.262 4.382 4.120 -0.001 0.000 0.290 44 V C 0.684 176.762 176.094 -0.027 0.000 1.017 44 V CA -0.536 61.727 62.300 -0.062 0.000 0.841 44 V CB 1.284 33.059 31.823 -0.082 0.000 1.003 44 V HN 0.739 nan 8.190 nan 0.000 0.426 45 T N 2.463 117.005 114.554 -0.021 0.000 2.913 45 T HA 0.640 4.989 4.350 -0.001 0.000 0.297 45 T C -0.402 174.308 174.700 0.017 0.000 1.029 45 T CA -0.461 61.626 62.100 -0.021 0.000 1.104 45 T CB 1.485 70.334 68.868 -0.032 0.000 0.964 45 T HN 0.358 nan 8.240 nan 0.000 0.532 46 V N 3.517 123.434 119.914 0.005 0.000 2.623 46 V HA 0.455 4.574 4.120 -0.001 0.000 0.304 46 V C -0.850 175.246 176.094 0.004 0.000 1.054 46 V CA -0.797 61.561 62.300 0.098 0.000 0.882 46 V CB 1.853 33.884 31.823 0.346 0.000 1.002 46 V HN 0.908 nan 8.190 nan 0.000 0.424 47 Q N 3.216 123.051 119.800 0.057 0.000 2.337 47 Q HA 0.648 4.987 4.340 -0.001 0.000 0.260 47 Q C -0.424 175.629 176.000 0.088 0.000 0.982 47 Q CA -0.197 55.619 55.803 0.022 0.000 0.734 47 Q CB 2.461 31.196 28.738 -0.006 0.000 1.272 47 Q HN 0.903 nan 8.270 nan 0.000 0.461 48 A N 3.061 125.954 122.820 0.123 0.000 2.304 48 A HA 0.840 5.159 4.320 -0.001 0.000 0.301 48 A C -0.709 176.926 177.584 0.086 0.000 1.132 48 A CA -0.290 51.832 52.037 0.142 0.000 0.819 48 A CB 0.626 19.753 19.000 0.211 0.000 1.094 48 A HN 0.568 nan 8.150 nan 0.000 0.492 49 L N 0.561 121.827 121.223 0.070 0.000 2.455 49 L HA 0.660 4.999 4.340 -0.001 0.000 0.264 49 L C 0.900 177.785 176.870 0.026 0.000 0.968 49 L CA 0.591 55.455 54.840 0.041 0.000 0.827 49 L CB 2.105 44.183 42.059 0.032 0.000 1.317 49 L HN 1.371 nan 8.230 nan 0.000 0.407 50 G N 1.043 109.848 108.800 0.008 0.000 2.143 50 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 50 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 50 G C 0.350 175.222 174.900 -0.046 0.000 0.991 50 G CA 0.279 45.369 45.100 -0.017 0.000 0.689 50 G HN 0.669 nan 8.290 nan 0.000 0.522 51 C N 0.685 119.969 119.300 -0.025 0.000 2.563 51 C HA 0.309 4.769 4.460 -0.001 0.000 0.307 51 C C 1.775 176.741 174.990 -0.040 0.000 1.371 51 C CA -0.291 58.696 59.018 -0.052 0.000 1.772 51 C CB -0.481 27.260 27.740 0.002 0.000 2.283 51 C HN 0.472 nan 8.230 nan 0.000 0.570 52 D N 2.161 122.540 120.400 -0.035 0.000 2.182 52 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 52 D C 1.855 178.131 176.300 -0.039 0.000 0.986 52 D CA 1.546 55.532 54.000 -0.024 0.000 0.847 52 D CB 0.074 40.862 40.800 -0.021 0.000 0.942 52 D HN 0.581 nan 8.370 nan 0.000 0.467 53 A N -0.177 122.602 122.820 -0.068 0.000 2.465 53 A HA 0.180 4.499 4.320 -0.001 0.000 0.255 53 A C 0.568 178.097 177.584 -0.092 0.000 1.274 53 A CA -0.201 51.793 52.037 -0.072 0.000 0.920 53 A CB 0.494 19.450 19.000 -0.074 0.000 1.033 53 A HN -0.103 nan 8.150 nan 0.000 0.516 54 R N -0.231 120.206 120.500 -0.105 0.000 2.854 54 R HA 0.463 4.803 4.340 -0.001 0.000 0.271 54 R C -1.091 175.195 176.300 -0.022 0.000 0.994 54 R CA -0.564 55.474 56.100 -0.104 0.000 0.945 54 R CB 0.830 30.950 30.300 -0.299 0.000 1.194 54 R HN 0.342 nan 8.270 nan 0.000 0.476 55 Q N 0.897 120.728 119.800 0.052 0.000 2.322 55 Q HA 0.275 4.614 4.340 -0.001 0.000 0.256 55 Q C -0.190 175.882 176.000 0.121 0.000 0.960 55 Q CA -0.476 55.352 55.803 0.042 0.000 0.934 55 Q CB 1.768 30.557 28.738 0.084 0.000 1.200 55 Q HN 0.224 nan 8.270 nan 0.000 0.435 56 V N 2.207 122.147 119.914 0.043 0.000 2.763 56 V HA 0.311 4.430 4.120 -0.001 0.000 0.306 56 V C 0.148 176.379 176.094 0.228 0.000 1.059 56 V CA 0.452 62.855 62.300 0.171 0.000 1.138 56 V CB 0.811 32.753 31.823 0.199 0.000 0.940 56 V HN 0.881 nan 8.190 nan 0.000 0.489 57 A N 5.918 129.004 122.820 0.444 0.000 2.587 57 A HA 0.856 5.176 4.320 -0.001 0.000 0.293 57 A C -1.646 176.313 177.584 0.625 0.000 1.087 57 A CA -0.622 51.767 52.037 0.587 0.000 0.692 57 A CB 1.642 21.073 19.000 0.719 0.000 1.291 57 A HN 0.557 nan 8.150 nan 0.000 0.407 58 L N 1.078 122.590 121.223 0.482 0.000 2.385 58 L HA 0.600 4.940 4.340 -0.001 0.000 0.273 58 L C -0.214 176.630 176.870 -0.043 0.000 0.990 58 L CA -0.394 54.601 54.840 0.259 0.000 0.821 58 L CB 1.592 43.765 42.059 0.190 0.000 1.279 58 L HN 0.932 nan 8.230 nan 0.000 0.412 59 K N 1.934 122.151 120.400 -0.305 0.000 2.323 59 K HA 0.760 5.080 4.320 -0.001 0.000 0.259 59 K C -0.469 176.023 176.600 -0.180 0.000 0.947 59 K CA -0.408 55.578 56.287 -0.501 0.000 0.819 59 K CB 2.074 33.863 32.500 -1.185 0.000 1.109 59 K HN 0.765 nan 8.250 nan 0.000 0.429 60 A N 3.640 126.416 122.820 -0.074 0.000 2.371 60 A HA 0.202 4.521 4.320 -0.001 0.000 0.257 60 A C -0.534 177.156 177.584 0.176 0.000 1.089 60 A CA -0.418 51.667 52.037 0.080 0.000 0.794 60 A CB 0.281 19.448 19.000 0.279 0.000 1.029 60 A HN 0.857 nan 8.150 nan 0.000 0.488 61 D N 0.831 121.322 120.400 0.150 0.000 2.419 61 D HA 0.143 4.783 4.640 -0.001 0.000 0.236 61 D C 1.512 177.946 176.300 0.224 0.000 1.165 61 D CA 0.918 55.008 54.000 0.151 0.000 0.882 61 D CB 0.609 41.455 40.800 0.077 0.000 1.201 61 D HN 0.554 nan 8.370 nan 0.000 0.443 62 T N 0.532 115.169 114.554 0.138 0.000 2.699 62 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 62 T C 0.892 175.423 174.700 -0.282 0.000 1.036 62 T CA 1.198 63.238 62.100 -0.100 0.000 1.147 62 T CB -0.111 68.715 68.868 -0.070 0.000 0.862 62 T HN 0.396 nan 8.240 nan 0.000 0.446 63 D N 0.958 121.301 120.400 -0.095 0.000 2.378 63 D HA 0.029 4.668 4.640 -0.001 0.000 0.227 63 D C 1.072 177.348 176.300 -0.039 0.000 1.012 63 D CA 0.509 54.484 54.000 -0.042 0.000 0.905 63 D CB -0.376 40.433 40.800 0.014 0.000 0.895 63 D HN 0.498 nan 8.370 nan 0.000 0.532 64 N N -0.681 117.912 118.700 -0.179 0.000 2.214 64 N HA 0.150 4.889 4.740 -0.001 0.000 0.214 64 N C -0.496 174.481 175.510 -0.888 0.000 1.132 64 N CA -0.289 52.502 53.050 -0.431 0.000 0.856 64 N CB 0.548 38.984 38.487 -0.086 0.000 1.020 64 N HN 0.091 nan 8.380 nan 0.000 0.509 65 F N -1.300 118.134 119.950 -0.860 0.000 2.668 65 F HA 0.668 5.195 4.527 -0.001 0.000 0.309 65 F C -1.295 174.423 175.800 -0.136 0.000 1.117 65 F CA -0.975 56.610 58.000 -0.692 0.000 0.951 65 F CB 1.564 40.259 39.000 -0.508 0.000 1.323 65 F HN -0.274 nan 8.300 nan 0.000 0.451 66 E N 0.996 121.318 120.200 0.203 0.000 2.389 66 E HA 0.155 4.505 4.350 -0.001 0.000 0.281 66 E C -1.578 175.155 176.600 0.222 0.000 1.072 66 E CA -0.763 55.761 56.400 0.206 0.000 0.845 66 E CB 1.650 31.532 29.700 0.302 0.000 1.239 66 E HN 0.905 nan 8.360 nan 0.000 0.434 67 Q N 1.815 121.704 119.800 0.148 0.000 2.431 67 Q HA -0.293 4.046 4.340 -0.001 0.000 0.344 67 Q C 0.437 176.479 176.000 0.071 0.000 1.384 67 Q CA 1.409 57.273 55.803 0.101 0.000 0.984 67 Q CB -1.824 26.969 28.738 0.092 0.000 1.204 67 Q HN 1.108 nan 8.270 nan 0.000 0.392 68 G N 0.678 109.496 108.800 0.030 0.000 2.230 68 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.270 68 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.270 68 G C 0.001 174.838 174.900 -0.105 0.000 0.987 68 G CA 1.180 46.248 45.100 -0.054 0.000 0.664 68 G HN 0.504 nan 8.290 nan 0.000 0.539 69 K N -0.699 119.688 120.400 -0.022 0.000 2.164 69 K HA 0.667 4.987 4.320 -0.001 0.000 0.258 69 K C -0.515 176.074 176.600 -0.018 0.000 0.951 69 K CA -0.753 55.592 56.287 0.096 0.000 0.844 69 K CB 1.164 33.873 32.500 0.347 0.000 1.099 69 K HN 0.075 nan 8.250 nan 0.000 0.435 70 F N 2.453 122.513 119.950 0.183 0.000 2.470 70 F HA 0.563 5.089 4.527 -0.001 0.000 0.329 70 F C -0.152 175.693 175.800 0.076 0.000 1.072 70 F CA -0.651 57.319 58.000 -0.050 0.000 0.989 70 F CB 1.019 39.966 39.000 -0.088 0.000 1.193 70 F HN 0.405 nan 8.300 nan 0.000 0.481 71 F N -0.024 120.052 119.950 0.210 0.000 2.665 71 F HA 0.625 5.151 4.527 -0.001 0.000 0.308 71 F C -1.845 173.970 175.800 0.025 0.000 1.112 71 F CA -1.500 56.501 58.000 0.002 0.000 0.972 71 F CB 0.344 39.142 39.000 -0.337 0.000 1.295 71 F HN 0.100 nan 8.300 nan 0.000 0.440 72 L N 2.650 123.993 121.223 0.199 0.000 2.436 72 L HA 0.514 4.854 4.340 -0.001 0.000 0.265 72 L C -0.349 176.719 176.870 0.330 0.000 1.168 72 L CA -0.115 54.841 54.840 0.194 0.000 0.815 72 L CB 0.899 43.060 42.059 0.171 0.000 1.109 72 L HN 0.674 nan 8.230 nan 0.000 0.462 73 I N 0.467 121.198 120.570 0.269 0.000 2.569 73 I HA 0.419 4.588 4.170 -0.001 0.000 0.296 73 I C 0.028 176.143 176.117 -0.004 0.000 1.028 73 I CA -0.190 61.236 61.300 0.210 0.000 1.082 73 I CB 1.944 40.049 38.000 0.176 0.000 1.264 73 I HN 0.710 nan 8.210 nan 0.000 0.429 74 S N 3.901 119.457 115.700 -0.239 0.000 2.589 74 S HA 0.139 4.609 4.470 -0.001 0.000 0.265 74 S C 0.686 175.119 174.600 -0.279 0.000 1.342 74 S CA -0.294 57.541 58.200 -0.608 0.000 1.005 74 S CB 0.575 63.384 63.200 -0.652 0.000 0.909 74 S HN 0.633 nan 8.310 nan 0.000 0.555 75 D N 1.625 121.867 120.400 -0.263 0.000 2.158 75 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 75 D C 1.545 177.784 176.300 -0.102 0.000 0.995 75 D CA 1.708 55.624 54.000 -0.140 0.000 0.846 75 D CB -0.479 40.251 40.800 -0.117 0.000 0.941 75 D HN 0.842 nan 8.370 nan 0.000 0.456 76 N N -0.005 118.627 118.700 -0.114 0.000 2.383 76 N HA -0.086 4.653 4.740 -0.001 0.000 0.192 76 N C 0.293 175.767 175.510 -0.061 0.000 1.141 76 N CA 0.385 53.389 53.050 -0.075 0.000 0.851 76 N CB -0.190 38.255 38.487 -0.070 0.000 0.976 76 N HN -0.049 nan 8.380 nan 0.000 0.465 77 N N -0.601 118.060 118.700 -0.065 0.000 2.936 77 N HA -0.240 4.500 4.740 -0.001 0.000 0.236 77 N C 0.748 176.237 175.510 -0.035 0.000 0.930 77 N CA 1.299 54.328 53.050 -0.034 0.000 0.966 77 N CB -1.112 37.363 38.487 -0.020 0.000 1.090 77 N HN 0.562 nan 8.380 nan 0.000 0.592 78 R N -0.206 120.262 120.500 -0.054 0.000 2.090 78 R HA 0.108 4.448 4.340 -0.001 0.000 0.219 78 R C -0.636 175.636 176.300 -0.046 0.000 1.100 78 R CA 0.976 57.048 56.100 -0.047 0.000 0.991 78 R CB 0.229 30.504 30.300 -0.042 0.000 0.893 78 R HN 0.211 nan 8.270 nan 0.000 0.443 79 D N 1.188 121.571 120.400 -0.030 0.000 2.168 79 D HA 0.196 4.835 4.640 -0.001 0.000 0.246 79 D C -0.836 175.531 176.300 0.111 0.000 1.050 79 D CA -0.167 53.859 54.000 0.044 0.000 0.857 79 D CB 2.035 42.919 40.800 0.140 0.000 1.169 79 D HN 0.032 nan 8.370 nan 0.000 0.453 80 K N 0.960 121.333 120.400 -0.044 0.000 2.156 80 K HA 0.520 4.839 4.320 -0.001 0.000 0.254 80 K C -0.774 175.713 176.600 -0.188 0.000 0.950 80 K CA -0.973 55.181 56.287 -0.221 0.000 0.849 80 K CB 1.987 33.961 32.500 -0.878 0.000 1.100 80 K HN 0.124 nan 8.250 nan 0.000 0.434 81 L N 3.563 124.705 121.223 -0.136 0.000 2.401 81 L HA 0.328 4.668 4.340 -0.001 0.000 0.263 81 L C -1.509 175.339 176.870 -0.036 0.000 1.004 81 L CA -0.405 54.348 54.840 -0.146 0.000 0.881 81 L CB 0.274 42.175 42.059 -0.264 0.000 1.219 81 L HN 0.468 nan 8.230 nan 0.000 0.441 82 Y N 3.972 124.338 120.300 0.110 0.000 2.511 82 Y HA 0.430 4.980 4.550 -0.001 0.000 0.332 82 Y C 0.743 176.720 175.900 0.129 0.000 1.177 82 Y CA 0.468 58.677 58.100 0.182 0.000 1.422 82 Y CB 0.821 39.356 38.460 0.125 0.000 1.271 82 Y HN 0.502 nan 8.280 nan 0.000 0.550 83 V N 0.290 120.383 119.914 0.299 0.000 3.130 83 V HA 0.609 4.729 4.120 -0.001 0.000 0.310 83 V C -0.951 175.243 176.094 0.166 0.000 1.158 83 V CA -1.234 61.169 62.300 0.173 0.000 1.029 83 V CB 2.347 34.210 31.823 0.067 0.000 1.057 83 V HN 0.689 nan 8.190 nan 0.000 0.436 84 N N 1.272 120.038 118.700 0.110 0.000 2.417 84 N HA 0.686 5.425 4.740 -0.001 0.000 0.300 84 N C -1.161 174.319 175.510 -0.050 0.000 1.102 84 N CA -0.327 52.758 53.050 0.058 0.000 0.886 84 N CB 2.220 40.745 38.487 0.063 0.000 1.203 84 N HN 0.757 nan 8.380 nan 0.000 0.496 85 I N 1.485 121.887 120.570 -0.280 0.000 2.389 85 I HA 0.397 4.567 4.170 -0.001 0.000 0.288 85 I C 0.066 175.843 176.117 -0.566 0.000 0.999 85 I CA -0.529 60.418 61.300 -0.589 0.000 1.129 85 I CB 1.611 38.891 38.000 -1.200 0.000 1.288 85 I HN 0.219 nan 8.210 nan 0.000 0.444 86 R N 8.388 128.728 120.500 -0.267 0.000 2.522 86 R HA 0.476 4.815 4.340 -0.001 0.000 0.283 86 R C -2.902 173.364 176.300 -0.057 0.000 1.074 86 R CA -1.499 54.536 56.100 -0.107 0.000 0.925 86 R CB 2.654 32.945 30.300 -0.016 0.000 1.205 86 R HN 0.218 nan 8.270 nan 0.000 0.436 87 P HA 0.011 nan 4.420 nan 0.000 0.271 87 P C 0.494 177.881 177.300 0.144 0.000 1.218 87 P CA -0.032 63.094 63.100 0.045 0.000 0.780 87 P CB 1.286 33.011 31.700 0.042 0.000 0.901 88 T N -1.708 112.958 114.554 0.187 0.000 2.995 88 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 88 T C 0.927 175.720 174.700 0.155 0.000 1.091 88 T CA 1.212 63.402 62.100 0.150 0.000 1.128 88 T CB -0.795 68.144 68.868 0.119 0.000 0.891 88 T HN 0.419 nan 8.240 nan 0.000 0.492 89 D N 1.216 121.756 120.400 0.233 0.000 2.340 89 D HA 0.014 4.653 4.640 -0.001 0.000 0.220 89 D C 0.342 176.758 176.300 0.193 0.000 1.039 89 D CA -0.141 53.993 54.000 0.223 0.000 0.866 89 D CB -1.384 39.601 40.800 0.309 0.000 0.913 89 D HN 0.600 nan 8.370 nan 0.000 0.523 90 N N -0.285 118.517 118.700 0.170 0.000 2.714 90 N HA -0.233 4.507 4.740 -0.001 0.000 0.250 90 N C -0.506 175.094 175.510 0.150 0.000 1.117 90 N CA 0.772 53.900 53.050 0.129 0.000 0.719 90 N CB -1.628 36.907 38.487 0.080 0.000 1.081 90 N HN 0.446 nan 8.380 nan 0.000 0.557 91 S N -0.766 115.067 115.700 0.221 0.000 2.596 91 S HA 0.519 4.988 4.470 -0.001 0.000 0.260 91 S C 0.639 175.354 174.600 0.192 0.000 1.336 91 S CA -0.436 57.865 58.200 0.169 0.000 0.993 91 S CB 1.367 64.657 63.200 0.149 0.000 0.923 91 S HN 0.431 nan 8.310 nan 0.000 0.567 92 A N 1.209 124.039 122.820 0.016 0.000 2.276 92 A HA 0.595 4.914 4.320 -0.001 0.000 0.300 92 A C -0.857 176.599 177.584 -0.214 0.000 1.235 92 A CA -0.724 51.296 52.037 -0.028 0.000 0.867 92 A CB -0.307 18.636 19.000 -0.094 0.000 1.137 92 A HN 0.733 nan 8.150 nan 0.000 0.527 93 W N 0.207 121.255 121.300 -0.420 0.000 2.929 93 W HA 0.688 5.348 4.660 -0.001 0.000 0.345 93 W C -0.115 175.948 176.519 -0.759 0.000 1.151 93 W CA -0.210 56.688 57.345 -0.745 0.000 1.111 93 W CB 1.735 30.440 29.460 -1.259 0.000 1.449 93 W HN 0.542 nan 8.180 nan 0.000 0.572 94 T N 0.792 114.836 114.554 -0.851 0.000 2.893 94 T HA 0.548 4.898 4.350 -0.001 0.000 0.293 94 T C -0.878 173.360 174.700 -0.770 0.000 1.027 94 T CA -0.611 60.984 62.100 -0.842 0.000 0.988 94 T CB 1.656 69.805 68.868 -1.199 0.000 1.043 94 T HN 0.163 nan 8.240 nan 0.000 0.461 95 T N 2.799 117.174 114.554 -0.298 0.000 2.771 95 T HA 0.505 4.854 4.350 -0.001 0.000 0.281 95 T C -0.931 173.711 174.700 -0.097 0.000 0.982 95 T CA -0.517 61.570 62.100 -0.021 0.000 0.978 95 T CB 0.771 69.763 68.868 0.207 0.000 0.930 95 T HN 0.528 nan 8.240 nan 0.000 0.447 96 D N 3.437 123.799 120.400 -0.062 0.000 2.336 96 D HA 0.175 4.814 4.640 -0.001 0.000 0.248 96 D C -0.068 176.227 176.300 -0.008 0.000 1.326 96 D CA -0.489 53.511 54.000 -0.000 0.000 0.973 96 D CB 0.188 41.031 40.800 0.072 0.000 1.255 96 D HN 0.500 nan 8.370 nan 0.000 0.558 97 N N 3.124 121.787 118.700 -0.061 0.000 2.667 97 N HA -0.213 4.526 4.740 -0.001 0.000 0.263 97 N C 0.947 176.131 175.510 -0.543 0.000 1.038 97 N CA 2.115 55.112 53.050 -0.087 0.000 0.749 97 N CB -1.014 37.527 38.487 0.090 0.000 0.892 97 N HN 0.849 nan 8.380 nan 0.000 0.546 98 G N -2.050 106.147 108.800 -1.005 0.000 2.199 98 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 98 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 98 G C 0.010 174.582 174.900 -0.547 0.000 0.982 98 G CA 0.245 44.279 45.100 -1.777 0.000 0.632 98 G HN 0.869 nan 8.290 nan 0.000 0.529 99 V N 0.843 120.628 119.914 -0.216 0.000 2.435 99 V HA 0.688 4.807 4.120 -0.001 0.000 0.290 99 V C -0.450 175.783 176.094 0.232 0.000 1.030 99 V CA -0.752 61.554 62.300 0.010 0.000 0.881 99 V CB 1.637 33.529 31.823 0.115 0.000 0.983 99 V HN 0.329 nan 8.190 nan 0.000 0.445 100 F N 7.669 127.677 119.950 0.096 0.000 2.347 100 F HA 0.660 5.186 4.527 -0.001 0.000 0.366 100 F C -0.454 175.516 175.800 0.283 0.000 1.107 100 F CA -1.004 57.044 58.000 0.080 0.000 1.058 100 F CB 0.625 39.558 39.000 -0.111 0.000 1.236 100 F HN 0.572 nan 8.300 nan 0.000 0.456 101 Y N 2.939 123.131 120.300 -0.179 0.000 2.524 101 Y HA 0.589 5.138 4.550 -0.001 0.000 0.344 101 Y C -0.721 174.819 175.900 -0.600 0.000 1.012 101 Y CA -1.670 56.299 58.100 -0.218 0.000 1.068 101 Y CB 0.902 39.154 38.460 -0.347 0.000 1.249 101 Y HN 0.453 nan 8.280 nan 0.000 0.468 102 K N 1.748 121.604 120.400 -0.908 0.000 2.298 102 K HA 0.151 4.470 4.320 -0.001 0.000 0.280 102 K C 0.145 176.354 176.600 -0.651 0.000 1.032 102 K CA -0.272 55.096 56.287 -1.531 0.000 0.958 102 K CB 0.554 31.989 32.500 -1.775 0.000 0.978 102 K HN 0.854 nan 8.250 nan 0.000 0.472 103 N N 1.719 120.051 118.700 -0.613 0.000 2.459 103 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 103 N C -0.480 174.909 175.510 -0.202 0.000 1.046 103 N CA 0.825 53.698 53.050 -0.295 0.000 0.904 103 N CB -0.002 38.329 38.487 -0.260 0.000 0.964 103 N HN 0.530 nan 8.380 nan 0.000 0.444 104 D N -0.629 119.605 120.400 -0.276 0.000 2.269 104 D HA 0.249 4.888 4.640 -0.001 0.000 0.244 104 D C -0.145 176.064 176.300 -0.152 0.000 0.992 104 D CA -0.734 53.163 54.000 -0.172 0.000 0.894 104 D CB 2.078 42.783 40.800 -0.159 0.000 1.248 104 D HN -0.128 nan 8.370 nan 0.000 0.468 105 V N -0.498 119.367 119.914 -0.081 0.000 3.264 105 V HA 0.943 5.063 4.120 -0.001 0.000 0.304 105 V C 0.649 176.719 176.094 -0.041 0.000 1.086 105 V CA 0.122 62.389 62.300 -0.055 0.000 1.090 105 V CB 0.502 32.304 31.823 -0.036 0.000 1.112 105 V HN 0.858 nan 8.190 nan 0.000 0.472 106 G N 0.826 109.619 108.800 -0.012 0.000 2.402 106 G HA2 0.114 4.073 3.960 -0.001 0.000 0.666 106 G HA3 0.114 4.073 3.960 -0.001 0.000 0.666 106 G C -0.542 174.408 174.900 0.084 0.000 1.402 106 G CA -0.350 44.769 45.100 0.031 0.000 0.920 106 G HN 1.236 nan 8.290 nan 0.000 0.651 107 S N 0.840 116.596 115.700 0.093 0.000 3.919 107 S HA 0.273 4.742 4.470 -0.001 0.000 0.245 107 S C 0.076 174.792 174.600 0.193 0.000 1.344 107 S CA -0.236 58.037 58.200 0.122 0.000 0.896 107 S CB -0.251 62.990 63.200 0.068 0.000 1.557 107 S HN 0.594 nan 8.310 nan 0.000 0.468 108 W N 2.617 123.945 121.300 0.047 0.000 2.170 108 W HA 0.499 5.158 4.660 -0.001 0.000 0.336 108 W C 0.434 177.020 176.519 0.111 0.000 1.283 108 W CA 0.010 57.404 57.345 0.083 0.000 1.224 108 W CB 0.480 30.007 29.460 0.111 0.000 1.132 108 W HN 0.443 nan 8.180 nan 0.000 0.571 109 G N 2.567 111.042 108.800 -0.542 0.000 2.590 109 G HA2 0.691 4.650 3.960 -0.001 0.000 0.310 109 G HA3 0.691 4.650 3.960 -0.001 0.000 0.310 109 G C -0.894 173.168 174.900 -1.398 0.000 1.347 109 G CA -0.124 44.581 45.100 -0.658 0.000 0.963 109 G HN 1.016 nan 8.290 nan 0.000 0.494 110 G N 0.087 108.088 108.800 -1.332 0.000 2.489 110 G HA2 0.473 4.433 3.960 -0.001 0.000 0.305 110 G HA3 0.473 4.433 3.960 -0.001 0.000 0.305 110 G C -1.831 172.812 174.900 -0.428 0.000 1.311 110 G CA -0.700 43.745 45.100 -1.091 0.000 0.813 110 G HN 0.563 nan 8.290 nan 0.000 0.480 111 I N 1.152 121.663 120.570 -0.100 0.000 2.406 111 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 111 I C -0.422 175.770 176.117 0.126 0.000 0.999 111 I CA -0.964 60.344 61.300 0.013 0.000 1.124 111 I CB 1.429 39.430 38.000 0.002 0.000 1.289 111 I HN 0.249 nan 8.210 nan 0.000 0.441 112 I N 5.117 125.722 120.570 0.058 0.000 2.321 112 I HA 0.340 4.510 4.170 -0.001 0.000 0.291 112 I C 0.796 176.844 176.117 -0.114 0.000 0.998 112 I CA -0.173 61.103 61.300 -0.041 0.000 1.227 112 I CB 1.367 39.284 38.000 -0.138 0.000 1.368 112 I HN 0.569 nan 8.210 nan 0.000 0.466 113 G N 7.321 116.068 108.800 -0.089 0.000 2.356 113 G HA2 0.560 4.519 3.960 -0.001 0.000 0.298 113 G HA3 0.560 4.519 3.960 -0.001 0.000 0.298 113 G C -0.346 174.305 174.900 -0.416 0.000 1.145 113 G CA -0.394 44.552 45.100 -0.256 0.000 0.850 113 G HN 0.390 nan 8.290 nan 0.000 0.487 114 I N 1.885 122.097 120.570 -0.595 0.000 2.339 114 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 114 I C -0.876 174.876 176.117 -0.608 0.000 0.994 114 I CA -1.037 59.997 61.300 -0.443 0.000 1.191 114 I CB 0.713 38.536 38.000 -0.295 0.000 1.343 114 I HN 0.378 nan 8.210 nan 0.000 0.458 115 Y N 4.035 124.280 120.300 -0.091 0.000 2.499 115 Y HA 0.443 4.993 4.550 -0.001 0.000 0.347 115 Y C 0.317 176.200 175.900 -0.028 0.000 0.987 115 Y CA -1.180 56.888 58.100 -0.054 0.000 1.044 115 Y CB 1.683 40.112 38.460 -0.050 0.000 1.245 115 Y HN 0.172 nan 8.280 nan 0.000 0.461 116 V N 2.065 122.054 119.914 0.125 0.000 2.599 116 V HA -0.067 4.053 4.120 -0.001 0.000 0.300 116 V C -0.179 175.980 176.094 0.109 0.000 1.034 116 V CA 0.384 62.737 62.300 0.088 0.000 1.115 116 V CB 0.465 32.318 31.823 0.049 0.000 0.934 116 V HN 0.693 nan 8.190 nan 0.000 0.485 117 D N 4.131 124.603 120.400 0.121 0.000 2.485 117 D HA 0.534 5.174 4.640 -0.001 0.000 0.229 117 D C 0.214 176.562 176.300 0.080 0.000 1.101 117 D CA 0.979 55.042 54.000 0.106 0.000 0.906 117 D CB 0.381 41.267 40.800 0.144 0.000 1.019 117 D HN 1.018 nan 8.370 nan 0.000 0.516 118 G N 2.816 111.643 108.800 0.044 0.000 2.692 118 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 118 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 118 G C -0.609 174.307 174.900 0.027 0.000 1.243 118 G CA -1.023 44.091 45.100 0.022 0.000 0.782 118 G HN 0.413 nan 8.290 nan 0.000 0.625 119 Q N 0.504 120.312 119.800 0.013 0.000 2.255 119 Q HA 0.151 4.490 4.340 -0.001 0.000 0.280 119 Q C 0.651 176.660 176.000 0.015 0.000 1.068 119 Q CA 0.837 56.647 55.803 0.011 0.000 0.911 119 Q CB 0.628 29.368 28.738 0.004 0.000 1.157 119 Q HN 0.668 nan 8.270 nan 0.000 0.380 120 Q N 0.785 120.592 119.800 0.012 0.000 2.366 120 Q HA 0.081 4.421 4.340 -0.001 0.000 0.356 120 Q C 0.534 176.526 176.000 -0.014 0.000 0.866 120 Q CA -0.009 55.799 55.803 0.008 0.000 1.109 120 Q CB 0.706 29.455 28.738 0.019 0.000 1.361 120 Q HN 0.734 nan 8.270 nan 0.000 0.404 121 T N -3.077 111.472 114.554 -0.008 0.000 3.163 121 T HA 0.034 4.384 4.350 -0.001 0.000 0.260 121 T C 0.954 175.649 174.700 -0.009 0.000 1.156 121 T CA 0.513 62.606 62.100 -0.011 0.000 1.072 121 T CB 0.007 68.872 68.868 -0.006 0.000 0.937 121 T HN 0.090 nan 8.240 nan 0.000 0.528 122 N N 1.095 119.792 118.700 -0.005 0.000 2.214 122 N HA 0.114 4.854 4.740 -0.001 0.000 0.214 122 N C -0.302 175.209 175.510 0.002 0.000 1.132 122 N CA 0.031 53.082 53.050 0.001 0.000 0.856 122 N CB 0.537 39.028 38.487 0.006 0.000 1.020 122 N HN 0.382 nan 8.380 nan 0.000 0.509 123 T N 3.148 117.691 114.554 -0.018 0.000 2.908 123 T HA 0.095 4.444 4.350 -0.001 0.000 0.301 123 T C -2.367 172.347 174.700 0.022 0.000 1.019 123 T CA -0.468 61.614 62.100 -0.030 0.000 1.152 123 T CB 0.795 69.573 68.868 -0.149 0.000 0.966 123 T HN 0.060 nan 8.240 nan 0.000 0.540 124 P HA 0.222 nan 4.420 nan 0.000 0.268 124 P C -2.432 174.972 177.300 0.173 0.000 1.205 124 P CA -1.394 61.773 63.100 0.111 0.000 0.771 124 P CB -0.258 31.512 31.700 0.117 0.000 0.858 125 P HA 0.308 nan 4.420 nan 0.000 0.266 125 P C 0.242 177.631 177.300 0.150 0.000 1.195 125 P CA 0.763 63.940 63.100 0.129 0.000 0.768 125 P CB 0.397 32.137 31.700 0.066 0.000 0.838 126 G N 1.835 110.751 108.800 0.194 0.000 2.315 126 G HA2 0.141 4.101 3.960 -0.001 0.000 0.294 126 G HA3 0.141 4.101 3.960 -0.001 0.000 0.294 126 G C -1.848 173.081 174.900 0.048 0.000 1.300 126 G CA -0.716 44.405 45.100 0.035 0.000 0.843 126 G HN 0.381 nan 8.290 nan 0.000 0.527 127 N N 0.062 118.676 118.700 -0.145 0.000 2.419 127 N HA 0.561 5.300 4.740 -0.001 0.000 0.277 127 N C -1.531 173.827 175.510 -0.253 0.000 1.006 127 N CA -0.049 52.961 53.050 -0.067 0.000 0.923 127 N CB 1.604 40.056 38.487 -0.057 0.000 1.140 127 N HN 0.412 nan 8.380 nan 0.000 0.488 128 Y N 0.095 120.393 120.300 -0.004 0.000 2.429 128 Y HA 0.422 4.971 4.550 -0.001 0.000 0.342 128 Y C 0.413 176.312 175.900 -0.002 0.000 1.004 128 Y CA -0.512 57.588 58.100 0.000 0.000 1.075 128 Y CB 2.145 40.605 38.460 -0.000 0.000 1.214 128 Y HN 0.252 nan 8.280 nan 0.000 0.455 129 T N 4.052 118.680 114.554 0.123 0.000 2.893 129 T HA 0.536 4.885 4.350 -0.001 0.000 0.293 129 T C -1.808 172.929 174.700 0.062 0.000 1.027 129 T CA -0.627 61.513 62.100 0.067 0.000 0.988 129 T CB 1.663 70.547 68.868 0.027 0.000 1.043 129 T HN 0.392 nan 8.240 nan 0.000 0.461 130 L N 2.484 123.723 121.223 0.027 0.000 2.376 130 L HA 0.718 5.058 4.340 -0.001 0.000 0.275 130 L C -0.771 176.091 176.870 -0.013 0.000 0.987 130 L CA 0.018 54.858 54.840 0.000 0.000 0.828 130 L CB 1.849 43.888 42.059 -0.034 0.000 1.249 130 L HN 0.657 nan 8.230 nan 0.000 0.409 131 T N 6.409 120.962 114.554 -0.001 0.000 2.779 131 T HA 0.657 5.006 4.350 -0.001 0.000 0.280 131 T C -0.533 174.167 174.700 0.001 0.000 0.987 131 T CA -0.250 61.853 62.100 0.005 0.000 0.966 131 T CB 0.910 69.793 68.868 0.024 0.000 0.933 131 T HN 0.465 nan 8.240 nan 0.000 0.442 132 L N 2.975 124.194 121.223 -0.006 0.000 2.381 132 L HA 0.522 4.862 4.340 -0.001 0.000 0.274 132 L C 0.047 176.945 176.870 0.047 0.000 0.988 132 L CA -0.763 54.072 54.840 -0.009 0.000 0.824 132 L CB 2.111 44.136 42.059 -0.057 0.000 1.263 132 L HN 0.571 nan 8.230 nan 0.000 0.410 133 T N 1.417 116.018 114.554 0.079 0.000 2.824 133 T HA 0.483 4.832 4.350 -0.001 0.000 0.280 133 T C 0.366 175.239 174.700 0.288 0.000 0.995 133 T CA -0.508 61.692 62.100 0.166 0.000 1.009 133 T CB 1.745 70.728 68.868 0.192 0.000 0.955 133 T HN 0.686 nan 8.240 nan 0.000 0.452 134 G N 0.697 109.665 108.800 0.280 0.000 2.444 134 G HA2 0.621 4.581 3.960 -0.001 0.000 0.268 134 G HA3 0.621 4.581 3.960 -0.001 0.000 0.268 134 G C 0.137 175.255 174.900 0.364 0.000 1.203 134 G CA -0.012 45.288 45.100 0.333 0.000 0.835 134 G HN 1.016 nan 8.290 nan 0.000 0.543 135 G N -0.369 108.644 108.800 0.354 0.000 2.435 135 G HA2 0.614 4.573 3.960 -0.001 0.000 0.296 135 G HA3 0.614 4.573 3.960 -0.001 0.000 0.296 135 G C -1.596 173.389 174.900 0.141 0.000 1.240 135 G CA -0.159 44.926 45.100 -0.026 0.000 0.872 135 G HN 1.408 nan 8.290 nan 0.000 0.480 136 Y N -2.219 117.970 120.300 -0.185 0.000 2.588 136 Y HA 0.757 5.306 4.550 -0.001 0.000 0.343 136 Y C -1.081 174.859 175.900 0.067 0.000 1.065 136 Y CA -2.175 55.939 58.100 0.024 0.000 1.038 136 Y CB 1.749 40.205 38.460 -0.008 0.000 1.297 136 Y HN 0.707 nan 8.280 nan 0.000 0.467 137 W N 3.797 125.165 121.300 0.113 0.000 2.335 137 W HA 0.755 5.415 4.660 -0.000 0.000 0.307 137 W C -1.342 175.170 176.519 -0.011 0.000 1.117 137 W CA -0.394 56.910 57.345 -0.068 0.000 1.228 137 W CB 1.355 30.604 29.460 -0.351 0.000 1.240 137 W HN 0.999 nan 8.180 nan 0.000 0.468 138 A N 0.000 122.573 122.820 -0.412 0.000 2.254 138 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 138 A CA 0.000 51.882 52.037 -0.258 0.000 0.836 138 A CB 0.000 19.026 19.000 0.044 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486