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 1usz_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEEC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCNARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPXD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GTIGIYVDGQ QTNTPPGNYT LTLTGGYWAK 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 0.000 174.300 174.900 -1.000 0.000 0.946 0 G CA 0.000 44.616 45.100 -0.807 0.000 0.502 1 S N -0.762 114.484 115.700 -0.757 0.000 2.503 1 S HA 0.711 5.181 4.470 -0.000 0.000 0.301 1 S C -0.531 173.987 174.600 -0.137 0.000 1.087 1 S CA -0.745 57.261 58.200 -0.324 0.000 1.042 1 S CB 1.900 65.019 63.200 -0.135 0.000 1.043 1 S HN 1.079 nan 8.310 nan 0.000 0.489 2 F N 1.990 121.988 119.950 0.081 0.000 2.443 2 F HA 0.387 4.914 4.527 -0.000 0.000 0.353 2 F C -0.020 175.824 175.800 0.073 0.000 1.101 2 F CA -0.158 57.980 58.000 0.230 0.000 1.226 2 F CB 0.654 39.841 39.000 0.312 0.000 1.140 2 F HN 0.519 nan 8.300 nan 0.000 0.557 3 T N 7.825 122.279 114.554 -0.168 0.000 2.801 3 T HA 0.271 4.621 4.350 -0.000 0.000 0.306 3 T C -2.531 171.544 174.700 -1.041 0.000 1.020 3 T CA -1.342 60.417 62.100 -0.567 0.000 0.948 3 T CB 0.999 69.660 68.868 -0.344 0.000 0.962 3 T HN 0.346 nan 8.240 nan 0.000 0.465 4 P HA 0.149 nan 4.420 nan 0.000 0.262 4 P C -0.446 176.621 177.300 -0.388 0.000 1.199 4 P CA 0.234 62.893 63.100 -0.736 0.000 0.763 4 P CB 0.454 31.881 31.700 -0.456 0.000 0.790 5 S N 2.584 118.171 115.700 -0.189 0.000 2.769 5 S HA 0.567 5.037 4.470 -0.000 0.000 0.150 5 S C -0.568 174.037 174.600 0.009 0.000 1.034 5 S CA 0.160 58.278 58.200 -0.137 0.000 1.096 5 S CB -0.712 62.300 63.200 -0.313 0.000 1.567 5 S HN 0.707 nan 8.310 nan 0.000 0.435 6 G N 1.682 110.505 108.800 0.038 0.000 2.324 6 G HA2 0.404 4.364 3.960 -0.000 0.000 0.293 6 G HA3 0.404 4.364 3.960 -0.000 0.000 0.293 6 G C -0.494 174.445 174.900 0.066 0.000 1.297 6 G CA 0.103 45.246 45.100 0.072 0.000 0.853 6 G HN 0.962 nan 8.290 nan 0.000 0.535 7 T N -1.908 112.684 114.554 0.065 0.000 2.824 7 T HA 0.662 5.012 4.350 -0.000 0.000 0.277 7 T C 0.050 174.785 174.700 0.059 0.000 0.975 7 T CA -0.114 62.017 62.100 0.051 0.000 0.966 7 T CB 1.568 70.460 68.868 0.041 0.000 1.054 7 T HN 0.647 nan 8.240 nan 0.000 0.533 8 T N 0.984 115.565 114.554 0.044 0.000 2.791 8 T HA 0.620 4.970 4.350 -0.000 0.000 0.288 8 T C 0.497 175.210 174.700 0.022 0.000 0.999 8 T CA -0.652 61.472 62.100 0.041 0.000 0.952 8 T CB 0.944 69.836 68.868 0.040 0.000 0.938 8 T HN 0.938 nan 8.240 nan 0.000 0.444 9 G N 1.443 110.251 108.800 0.012 0.000 2.477 9 G HA2 0.621 4.581 3.960 -0.000 0.000 0.304 9 G HA3 0.621 4.581 3.960 -0.000 0.000 0.304 9 G C -0.714 174.174 174.900 -0.020 0.000 1.175 9 G CA -0.352 44.745 45.100 -0.006 0.000 0.907 9 G HN 0.629 nan 8.290 nan 0.000 0.509 10 T N -0.400 114.138 114.554 -0.027 0.000 2.933 10 T HA 0.584 4.934 4.350 -0.000 0.000 0.305 10 T C -0.748 173.926 174.700 -0.043 0.000 1.092 10 T CA -0.319 61.761 62.100 -0.032 0.000 1.008 10 T CB 1.594 70.452 68.868 -0.017 0.000 1.102 10 T HN 0.472 nan 8.240 nan 0.000 0.469 11 T N 4.218 118.741 114.554 -0.052 0.000 2.809 11 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 11 T C -0.444 174.241 174.700 -0.026 0.000 1.015 11 T CA -0.749 61.317 62.100 -0.056 0.000 0.954 11 T CB 0.887 69.701 68.868 -0.090 0.000 0.950 11 T HN 0.295 nan 8.240 nan 0.000 0.450 12 K N 2.280 122.671 120.400 -0.015 0.000 2.164 12 K HA 0.755 5.075 4.320 -0.000 0.000 0.258 12 K C -1.060 175.552 176.600 0.020 0.000 0.951 12 K CA -0.848 55.445 56.287 0.011 0.000 0.844 12 K CB 1.530 34.033 32.500 0.005 0.000 1.099 12 K HN 0.398 nan 8.250 nan 0.000 0.435 13 L N 0.811 122.072 121.223 0.064 0.000 2.505 13 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 13 L C -1.365 175.590 176.870 0.141 0.000 0.954 13 L CA 0.024 54.907 54.840 0.071 0.000 0.852 13 L CB 2.455 44.540 42.059 0.044 0.000 1.282 13 L HN 0.517 nan 8.230 nan 0.000 0.403 14 T N 4.342 118.956 114.554 0.099 0.000 2.749 14 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 14 T C -0.560 174.212 174.700 0.120 0.000 0.970 14 T CA -0.240 61.930 62.100 0.117 0.000 0.980 14 T CB 1.189 70.091 68.868 0.057 0.000 0.924 14 T HN 0.405 nan 8.240 nan 0.000 0.456 15 V N 5.429 125.460 119.914 0.195 0.000 2.407 15 V HA 0.561 4.681 4.120 -0.000 0.000 0.278 15 V C 0.643 176.798 176.094 0.102 0.000 1.037 15 V CA -0.456 61.922 62.300 0.130 0.000 0.900 15 V CB 1.262 33.175 31.823 0.148 0.000 0.983 15 V HN 1.108 nan 8.190 nan 0.000 0.459 16 T N 1.738 116.326 114.554 0.057 0.000 2.916 16 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 16 T C -0.352 174.366 174.700 0.030 0.000 1.064 16 T CA -0.958 61.167 62.100 0.042 0.000 1.011 16 T CB 2.056 70.942 68.868 0.030 0.000 1.152 16 T HN 0.464 nan 8.240 nan 0.000 0.510 17 E N 0.631 120.846 120.200 0.025 0.000 2.605 17 E HA 0.099 4.449 4.350 -0.000 0.000 0.255 17 E C 1.075 177.683 176.600 0.014 0.000 1.369 17 E CA -0.299 56.112 56.400 0.019 0.000 1.017 17 E CB 0.514 30.224 29.700 0.017 0.000 1.086 17 E HN 0.872 nan 8.360 nan 0.000 0.605 18 E N 0.333 120.539 120.200 0.011 0.000 2.085 18 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 18 E C 0.710 177.315 176.600 0.008 0.000 0.994 18 E CA 0.696 57.101 56.400 0.008 0.000 0.801 18 E CB -0.094 29.610 29.700 0.007 0.000 0.743 18 E HN 0.406 nan 8.360 nan 0.000 0.453 19 C N 3.091 122.396 119.300 0.008 0.000 2.252 19 C HA 0.330 4.790 4.460 -0.000 0.000 0.342 19 C C -0.207 174.788 174.990 0.009 0.000 1.110 19 C CA -0.541 58.481 59.018 0.007 0.000 1.581 19 C CB -1.705 26.039 27.740 0.006 0.000 2.087 19 C HN 0.365 nan 8.230 nan 0.000 0.500 20 Q N 4.901 124.706 119.800 0.008 0.000 2.307 20 Q HA 0.669 5.009 4.340 -0.000 0.000 0.262 20 Q C -1.592 174.413 176.000 0.008 0.000 0.961 20 Q CA -0.626 55.183 55.803 0.010 0.000 0.882 20 Q CB 1.706 30.451 28.738 0.011 0.000 1.264 20 Q HN 0.555 nan 8.270 nan 0.000 0.446 21 V N 4.494 124.413 119.914 0.008 0.000 2.370 21 V HA 0.408 4.528 4.120 -0.000 0.000 0.283 21 V C -0.151 175.947 176.094 0.006 0.000 1.023 21 V CA -0.812 61.492 62.300 0.006 0.000 0.857 21 V CB 1.186 33.011 31.823 0.005 0.000 0.985 21 V HN 0.788 nan 8.190 nan 0.000 0.443 22 R N 4.364 124.866 120.500 0.004 0.000 2.280 22 R HA 0.481 4.821 4.340 -0.000 0.000 0.326 22 R C -0.913 175.388 176.300 0.002 0.000 1.080 22 R CA -0.436 55.666 56.100 0.004 0.000 1.002 22 R CB 1.036 31.338 30.300 0.003 0.000 1.136 22 R HN 0.423 nan 8.270 nan 0.000 0.509 23 V N 2.780 122.695 119.914 0.002 0.000 2.546 23 V HA 0.436 4.556 4.120 -0.000 0.000 0.284 23 V C 1.181 177.275 176.094 -0.000 0.000 1.050 23 V CA 1.033 63.334 62.300 0.000 0.000 0.981 23 V CB 1.078 32.901 31.823 -0.000 0.000 0.990 23 V HN 1.071 nan 8.190 nan 0.000 0.474 24 G N 5.325 114.125 108.800 -0.001 0.000 2.525 24 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 24 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 24 G C -0.289 174.610 174.900 -0.002 0.000 1.238 24 G CA 0.184 45.283 45.100 -0.001 0.000 0.926 24 G HN 0.762 nan 8.290 nan 0.000 0.574 25 D N -0.000 120.398 120.400 -0.002 0.000 2.378 25 D HA 0.425 5.065 4.640 -0.000 0.000 0.238 25 D C 1.019 177.317 176.300 -0.002 0.000 1.180 25 D CA 0.488 54.487 54.000 -0.003 0.000 0.895 25 D CB 0.632 41.430 40.800 -0.003 0.000 1.192 25 D HN 0.733 nan 8.370 nan 0.000 0.438 26 L N 1.392 122.614 121.223 -0.003 0.000 2.349 26 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 26 L C -0.332 176.535 176.870 -0.004 0.000 1.115 26 L CA -0.006 54.832 54.840 -0.003 0.000 0.820 26 L CB 0.605 42.662 42.059 -0.004 0.000 1.135 26 L HN 0.544 nan 8.230 nan 0.000 0.445 27 T N 0.697 115.250 114.554 -0.003 0.000 2.754 27 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 27 T C -0.440 174.258 174.700 -0.003 0.000 1.205 27 T CA -0.743 61.355 62.100 -0.004 0.000 1.009 27 T CB 1.063 69.931 68.868 -0.000 0.000 1.368 27 T HN 0.455 nan 8.240 nan 0.000 0.509 28 V N 0.690 120.601 119.914 -0.005 0.000 2.470 28 V HA 0.655 4.775 4.120 -0.000 0.000 0.276 28 V C 0.479 176.577 176.094 0.005 0.000 1.040 28 V CA -0.415 61.881 62.300 -0.007 0.000 1.008 28 V CB -0.547 31.265 31.823 -0.017 0.000 0.990 28 V HN 1.279 nan 8.190 nan 0.000 0.477 29 A N 4.649 127.472 122.820 0.005 0.000 2.454 29 A HA 0.981 5.301 4.320 -0.000 0.000 0.302 29 A C -0.619 176.970 177.584 0.008 0.000 1.079 29 A CA -0.958 51.088 52.037 0.015 0.000 0.731 29 A CB 2.213 21.222 19.000 0.015 0.000 1.299 29 A HN 0.760 nan 8.150 nan 0.000 0.413 30 K N 0.060 120.467 120.400 0.013 0.000 2.546 30 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 30 K C -0.674 175.931 176.600 0.008 0.000 0.937 30 K CA -0.262 56.027 56.287 0.003 0.000 0.833 30 K CB 2.046 34.540 32.500 -0.010 0.000 1.378 30 K HN 0.877 nan 8.250 nan 0.000 0.432 31 T N -0.355 114.202 114.554 0.005 0.000 2.909 31 T HA 0.266 4.616 4.350 -0.000 0.000 0.289 31 T C 1.025 175.725 174.700 0.000 0.000 1.005 31 T CA -0.684 61.421 62.100 0.007 0.000 1.084 31 T CB 1.106 69.978 68.868 0.007 0.000 0.975 31 T HN 0.609 nan 8.240 nan 0.000 0.509 32 R N 1.928 122.430 120.500 0.003 0.000 2.133 32 R HA -0.120 4.220 4.340 -0.000 0.000 0.247 32 R C 2.586 178.883 176.300 -0.005 0.000 1.151 32 R CA 1.522 57.619 56.100 -0.005 0.000 0.971 32 R CB -1.335 28.967 30.300 0.004 0.000 0.866 32 R HN 0.834 nan 8.270 nan 0.000 0.447 33 G N 1.602 110.402 108.800 -0.000 0.000 2.442 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 33 G C 1.259 176.159 174.900 -0.001 0.000 1.141 33 G CA 0.520 45.620 45.100 0.000 0.000 0.763 33 G HN 0.423 nan 8.290 nan 0.000 0.554 34 Q N -0.341 119.458 119.800 -0.002 0.000 2.432 34 Q HA 0.255 4.594 4.340 -0.000 0.000 0.205 34 Q C 1.236 177.234 176.000 -0.003 0.000 0.945 34 Q CA -0.129 55.673 55.803 -0.001 0.000 0.924 34 Q CB 0.057 28.794 28.738 -0.001 0.000 1.016 34 Q HN 0.375 nan 8.270 nan 0.000 0.503 35 L N 2.928 124.144 121.223 -0.010 0.000 2.858 35 L HA 0.047 4.387 4.340 -0.000 0.000 0.243 35 L C 0.877 177.746 176.870 -0.001 0.000 1.416 35 L CA -0.258 54.573 54.840 -0.015 0.000 1.182 35 L CB -1.204 40.834 42.059 -0.035 0.000 1.564 35 L HN 0.214 nan 8.230 nan 0.000 0.436 36 T N -4.180 110.378 114.554 0.007 0.000 2.788 36 T HA 0.107 4.457 4.350 -0.000 0.000 0.280 36 T C 0.104 174.816 174.700 0.020 0.000 0.984 36 T CA -0.839 61.267 62.100 0.011 0.000 0.972 36 T CB 1.542 70.416 68.868 0.010 0.000 1.039 36 T HN 0.188 nan 8.240 nan 0.000 0.530 37 D N -0.114 120.296 120.400 0.016 0.000 2.424 37 D HA 0.395 5.035 4.640 -0.000 0.000 0.244 37 D C 1.156 177.472 176.300 0.026 0.000 1.134 37 D CA 1.155 55.167 54.000 0.020 0.000 0.881 37 D CB 0.120 40.924 40.800 0.007 0.000 1.191 37 D HN 1.163 nan 8.370 nan 0.000 0.445 38 A N 2.200 125.047 122.820 0.044 0.000 3.413 38 A HA -0.160 4.160 4.320 -0.000 0.000 0.268 38 A C 0.895 178.565 177.584 0.144 0.000 1.128 38 A CA 1.037 53.103 52.037 0.049 0.000 1.062 38 A CB -2.369 16.605 19.000 -0.043 0.000 1.121 38 A HN 1.237 nan 8.150 nan 0.000 0.895 39 A N 0.831 123.719 122.820 0.114 0.000 2.484 39 A HA 0.525 4.845 4.320 -0.000 0.000 0.268 39 A C -1.381 176.283 177.584 0.134 0.000 1.114 39 A CA -0.327 51.773 52.037 0.105 0.000 0.780 39 A CB -0.194 18.833 19.000 0.046 0.000 1.061 39 A HN 0.509 nan 8.150 nan 0.000 0.505 40 P HA 0.156 nan 4.420 nan 0.000 0.271 40 P C 0.077 177.299 177.300 -0.130 0.000 1.216 40 P CA -0.112 62.945 63.100 -0.072 0.000 0.771 40 P CB 0.856 32.533 31.700 -0.039 0.000 0.864 41 I N 2.084 122.520 120.570 -0.223 0.000 6.716 41 I HA 0.337 4.507 4.170 -0.000 0.000 0.217 41 I C 1.743 177.760 176.117 -0.167 0.000 0.799 41 I CA -0.123 61.085 61.300 -0.153 0.000 2.008 41 I CB -1.336 36.578 38.000 -0.144 0.000 1.333 41 I HN 0.375 nan 8.210 nan 0.000 0.480 42 G N 1.252 109.956 108.800 -0.160 0.000 2.510 42 G HA2 0.621 4.581 3.960 -0.000 0.000 0.280 42 G HA3 0.621 4.581 3.960 -0.000 0.000 0.280 42 G C -2.694 172.085 174.900 -0.201 0.000 1.386 42 G CA -0.598 44.416 45.100 -0.144 0.000 1.047 42 G HN 0.347 nan 8.290 nan 0.000 0.527 43 P HA 0.633 nan 4.420 nan 0.000 0.298 43 P C -1.759 175.469 177.300 -0.121 0.000 1.253 43 P CA -0.716 62.286 63.100 -0.163 0.000 1.115 43 P CB 3.107 34.733 31.700 -0.123 0.000 1.592 44 V N -0.014 119.837 119.914 -0.105 0.000 2.668 44 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 44 V C -0.183 175.892 176.094 -0.031 0.000 1.071 44 V CA -0.411 61.844 62.300 -0.075 0.000 0.894 44 V CB 2.040 33.803 31.823 -0.101 0.000 1.008 44 V HN 0.626 nan 8.190 nan 0.000 0.425 45 T N 3.207 117.751 114.554 -0.017 0.000 2.897 45 T HA 0.717 5.067 4.350 -0.000 0.000 0.294 45 T C -0.355 174.368 174.700 0.037 0.000 1.004 45 T CA -0.575 61.526 62.100 0.000 0.000 1.106 45 T CB 1.638 70.496 68.868 -0.016 0.000 0.949 45 T HN 0.397 nan 8.240 nan 0.000 0.520 46 V N 2.421 122.373 119.914 0.063 0.000 2.760 46 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 46 V C -0.869 175.272 176.094 0.078 0.000 1.077 46 V CA -0.826 61.560 62.300 0.144 0.000 0.910 46 V CB 1.999 34.045 31.823 0.373 0.000 1.008 46 V HN 0.779 nan 8.190 nan 0.000 0.424 47 Q N 2.954 122.814 119.800 0.099 0.000 2.589 47 Q HA 0.672 5.012 4.340 -0.000 0.000 0.245 47 Q C -0.566 175.503 176.000 0.116 0.000 0.931 47 Q CA -0.219 55.621 55.803 0.062 0.000 0.730 47 Q CB 1.627 30.375 28.738 0.016 0.000 1.315 47 Q HN 1.031 nan 8.270 nan 0.000 0.469 48 A N 4.616 127.538 122.820 0.171 0.000 2.366 48 A HA 0.697 5.017 4.320 -0.000 0.000 0.272 48 A C -0.771 176.890 177.584 0.128 0.000 1.135 48 A CA -0.238 51.909 52.037 0.184 0.000 0.804 48 A CB 0.377 19.531 19.000 0.256 0.000 1.064 48 A HN 0.708 nan 8.150 nan 0.000 0.499 49 L N 1.675 122.967 121.223 0.115 0.000 2.342 49 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 49 L C 1.252 178.178 176.870 0.094 0.000 1.008 49 L CA -0.238 54.654 54.840 0.087 0.000 0.818 49 L CB 1.778 43.877 42.059 0.067 0.000 1.296 49 L HN 1.133 nan 8.230 nan 0.000 0.427 50 G N 1.534 110.378 108.800 0.073 0.000 2.379 50 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.297 50 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.297 50 G C 0.295 175.245 174.900 0.082 0.000 1.004 50 G CA 0.372 45.513 45.100 0.068 0.000 0.921 50 G HN 0.676 nan 8.290 nan 0.000 0.511 51 C N -0.170 119.185 119.300 0.092 0.000 2.557 51 C HA 0.266 4.726 4.460 -0.000 0.000 0.281 51 C C 1.627 176.652 174.990 0.059 0.000 1.490 51 C CA -0.456 58.621 59.018 0.097 0.000 1.771 51 C CB -1.216 26.616 27.740 0.153 0.000 2.887 51 C HN 0.601 nan 8.230 nan 0.000 0.527 52 N N 1.188 119.910 118.700 0.038 0.000 2.521 52 N HA 0.114 4.853 4.740 -0.000 0.000 0.188 52 N C 1.098 176.608 175.510 0.000 0.000 1.146 52 N CA 0.701 53.765 53.050 0.024 0.000 0.893 52 N CB 0.141 38.640 38.487 0.021 0.000 0.975 52 N HN 0.598 nan 8.380 nan 0.000 0.451 53 A N -0.343 122.466 122.820 -0.018 0.000 2.635 53 A HA 0.313 4.633 4.320 -0.000 0.000 0.279 53 A C 0.273 177.808 177.584 -0.080 0.000 1.122 53 A CA -0.328 51.682 52.037 -0.045 0.000 0.965 53 A CB 0.692 19.660 19.000 -0.052 0.000 1.221 53 A HN -0.033 nan 8.150 nan 0.000 0.566 54 R N -0.020 120.438 120.500 -0.069 0.000 2.771 54 R HA 0.444 4.784 4.340 -0.000 0.000 0.274 54 R C -1.208 175.086 176.300 -0.009 0.000 0.987 54 R CA -0.604 55.436 56.100 -0.100 0.000 0.908 54 R CB 1.292 31.446 30.300 -0.243 0.000 1.213 54 R HN 0.335 nan 8.270 nan 0.000 0.468 55 Q N 1.322 121.136 119.800 0.022 0.000 2.361 55 Q HA 0.226 4.566 4.340 -0.000 0.000 0.250 55 Q C -0.104 175.938 176.000 0.071 0.000 1.023 55 Q CA -0.399 55.411 55.803 0.013 0.000 0.915 55 Q CB 1.434 30.184 28.738 0.020 0.000 1.238 55 Q HN 0.251 nan 8.270 nan 0.000 0.451 56 V N 2.158 122.074 119.914 0.003 0.000 2.814 56 V HA 0.168 4.288 4.120 -0.000 0.000 0.307 56 V C 0.323 176.432 176.094 0.026 0.000 1.089 56 V CA 0.620 62.962 62.300 0.071 0.000 1.212 56 V CB 0.371 32.247 31.823 0.088 0.000 0.912 56 V HN 0.864 nan 8.190 nan 0.000 0.497 57 A N 5.322 128.231 122.820 0.149 0.000 2.587 57 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 57 A C -1.727 175.836 177.584 -0.035 0.000 1.087 57 A CA -0.604 51.471 52.037 0.063 0.000 0.692 57 A CB 1.573 20.555 19.000 -0.030 0.000 1.291 57 A HN 0.551 nan 8.150 nan 0.000 0.407 58 L N 0.763 121.919 121.223 -0.112 0.000 2.408 58 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 58 L C -0.254 176.432 176.870 -0.307 0.000 0.986 58 L CA -0.342 54.401 54.840 -0.161 0.000 0.820 58 L CB 1.936 43.974 42.059 -0.036 0.000 1.303 58 L HN 0.811 nan 8.230 nan 0.000 0.411 59 K N 2.225 122.458 120.400 -0.278 0.000 2.502 59 K HA 0.848 5.168 4.320 -0.000 0.000 0.254 59 K C -0.698 175.896 176.600 -0.010 0.000 0.947 59 K CA -0.429 55.770 56.287 -0.147 0.000 0.834 59 K CB 1.575 34.089 32.500 0.022 0.000 1.112 59 K HN 0.737 nan 8.250 nan 0.000 0.427 60 A N 3.634 126.445 122.820 -0.016 0.000 2.386 60 A HA 0.177 4.497 4.320 -0.000 0.000 0.248 60 A C -0.381 177.278 177.584 0.125 0.000 1.082 60 A CA -0.251 51.821 52.037 0.057 0.000 0.789 60 A CB 0.159 19.291 19.000 0.221 0.000 1.025 60 A HN 0.853 nan 8.150 nan 0.000 0.490 61 D N 0.587 121.067 120.400 0.134 0.000 2.364 61 D HA 0.134 4.774 4.640 -0.000 0.000 0.236 61 D C 1.475 177.955 176.300 0.301 0.000 1.221 61 D CA 0.951 55.052 54.000 0.168 0.000 0.891 61 D CB 0.450 41.309 40.800 0.099 0.000 1.190 61 D HN 0.549 nan 8.370 nan 0.000 0.449 62 T N -0.170 114.553 114.554 0.281 0.000 2.929 62 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 62 T C 0.666 175.422 174.700 0.093 0.000 1.085 62 T CA 0.954 63.218 62.100 0.273 0.000 1.125 62 T CB -0.082 68.886 68.868 0.167 0.000 0.874 62 T HN 0.441 nan 8.240 nan 0.000 0.494 63 D N 0.805 121.265 120.400 0.100 0.000 2.325 63 D HA 0.061 4.701 4.640 -0.000 0.000 0.225 63 D C 0.851 177.129 176.300 -0.036 0.000 1.096 63 D CA -0.008 54.052 54.000 0.100 0.000 0.844 63 D CB -0.073 40.790 40.800 0.106 0.000 0.925 63 D HN 0.281 nan 8.370 nan 0.000 0.513 64 N N 0.152 118.733 118.700 -0.198 0.000 2.171 64 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 64 N C -0.396 174.613 175.510 -0.836 0.000 1.184 64 N CA -0.134 52.539 53.050 -0.628 0.000 0.888 64 N CB 1.183 39.575 38.487 -0.158 0.000 1.038 64 N HN 0.287 nan 8.380 nan 0.000 0.517 65 F N -0.041 119.524 119.950 -0.642 0.000 2.628 65 F HA 0.596 5.123 4.527 0.000 0.000 0.309 65 F C -1.265 174.614 175.800 0.132 0.000 1.108 65 F CA -0.962 56.861 58.000 -0.296 0.000 0.971 65 F CB 1.616 40.395 39.000 -0.369 0.000 1.279 65 F HN -0.244 nan 8.300 nan 0.000 0.441 66 E N 2.930 123.217 120.200 0.144 0.000 2.311 66 E HA 0.340 4.690 4.350 -0.000 0.000 0.281 66 E C -1.092 175.550 176.600 0.071 0.000 0.905 66 E CA -0.631 55.759 56.400 -0.017 0.000 0.778 66 E CB 1.583 31.325 29.700 0.070 0.000 1.240 66 E HN 0.742 nan 8.360 nan 0.000 0.410 67 Q N 2.293 122.111 119.800 0.030 0.000 2.468 67 Q HA -0.186 4.154 4.340 -0.000 0.000 0.289 67 Q C 0.285 176.319 176.000 0.057 0.000 1.299 67 Q CA 1.821 57.653 55.803 0.048 0.000 0.838 67 Q CB -1.797 26.958 28.738 0.028 0.000 1.195 67 Q HN 1.198 nan 8.270 nan 0.000 0.456 68 G N -0.415 108.424 108.800 0.066 0.000 2.256 68 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.272 68 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.272 68 G C -0.265 174.626 174.900 -0.015 0.000 1.076 68 G CA 0.413 45.519 45.100 0.011 0.000 0.882 68 G HN 0.231 nan 8.290 nan 0.000 0.497 69 K N -0.901 119.481 120.400 -0.030 0.000 2.561 69 K HA 0.409 4.729 4.320 -0.000 0.000 0.254 69 K C -0.850 175.820 176.600 0.116 0.000 0.942 69 K CA -0.705 55.641 56.287 0.098 0.000 0.818 69 K CB 1.479 34.129 32.500 0.249 0.000 1.306 69 K HN 0.057 nan 8.250 nan 0.000 0.435 70 F N 3.195 123.293 119.950 0.247 0.000 2.397 70 F HA 0.556 5.083 4.527 0.000 0.000 0.331 70 F C 0.213 176.083 175.800 0.117 0.000 1.090 70 F CA -0.565 57.469 58.000 0.057 0.000 1.065 70 F CB 0.795 39.753 39.000 -0.070 0.000 1.184 70 F HN 0.354 nan 8.300 nan 0.000 0.499 71 F N 0.577 120.627 119.950 0.167 0.000 2.635 71 F HA 0.622 5.149 4.527 -0.000 0.000 0.314 71 F C -1.861 173.923 175.800 -0.027 0.000 1.119 71 F CA -1.593 56.365 58.000 -0.071 0.000 1.000 71 F CB 0.311 39.004 39.000 -0.512 0.000 1.278 71 F HN 0.135 nan 8.300 nan 0.000 0.446 72 L N 3.885 125.166 121.223 0.096 0.000 2.416 72 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 72 L C 0.051 177.097 176.870 0.294 0.000 1.161 72 L CA 0.115 55.026 54.840 0.119 0.000 0.845 72 L CB 0.802 42.933 42.059 0.120 0.000 1.119 72 L HN 0.786 nan 8.230 nan 0.000 0.464 73 I N 1.532 122.244 120.570 0.236 0.000 2.498 73 I HA 0.325 4.495 4.170 -0.000 0.000 0.301 73 I C 0.466 176.646 176.117 0.105 0.000 0.984 73 I CA -0.152 61.297 61.300 0.250 0.000 1.204 73 I CB 1.763 39.886 38.000 0.205 0.000 1.362 73 I HN 0.671 nan 8.210 nan 0.000 0.471 74 S N 3.530 119.215 115.700 -0.024 0.000 2.645 74 S HA 0.114 4.584 4.470 -0.000 0.000 0.266 74 S C 0.697 175.183 174.600 -0.190 0.000 1.258 74 S CA -0.317 57.664 58.200 -0.366 0.000 0.990 74 S CB 0.922 63.840 63.200 -0.471 0.000 0.967 74 S HN 0.700 nan 8.310 nan 0.000 0.556 75 D N 1.012 121.280 120.400 -0.220 0.000 2.350 75 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 75 D C 1.276 177.527 176.300 -0.082 0.000 0.968 75 D CA 0.809 54.737 54.000 -0.120 0.000 0.894 75 D CB -0.325 40.407 40.800 -0.114 0.000 0.909 75 D HN 0.766 nan 8.370 nan 0.000 0.520 76 N N -0.081 118.565 118.700 -0.091 0.000 2.270 76 N HA -0.064 4.676 4.740 -0.000 0.000 0.198 76 N C -0.327 175.165 175.510 -0.030 0.000 1.117 76 N CA -0.155 52.863 53.050 -0.053 0.000 0.845 76 N CB 0.100 38.556 38.487 -0.053 0.000 0.980 76 N HN -0.145 nan 8.380 nan 0.000 0.486 77 N N 0.769 119.456 118.700 -0.022 0.000 2.710 77 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 77 N C 0.154 175.670 175.510 0.010 0.000 1.059 77 N CA 0.703 53.759 53.050 0.010 0.000 0.720 77 N CB -0.764 37.732 38.487 0.015 0.000 0.983 77 N HN 0.626 nan 8.380 nan 0.000 0.544 78 R N -0.175 120.325 120.500 -0.000 0.000 3.199 78 R HA 0.062 4.402 4.340 -0.000 0.000 0.158 78 R C -0.579 175.723 176.300 0.004 0.000 1.302 78 R CA -0.143 55.954 56.100 -0.004 0.000 1.139 78 R CB 0.282 30.578 30.300 -0.007 0.000 1.304 78 R HN 0.044 nan 8.270 nan 0.000 0.483 79 D N 2.732 123.154 120.400 0.037 0.000 2.443 79 D HA 0.092 4.732 4.640 -0.000 0.000 0.239 79 D C -0.426 175.983 176.300 0.182 0.000 1.136 79 D CA 0.934 55.005 54.000 0.117 0.000 0.879 79 D CB 0.842 41.773 40.800 0.219 0.000 1.195 79 D HN 0.088 nan 8.370 nan 0.000 0.443 80 K N 0.647 121.095 120.400 0.080 0.000 2.426 80 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 80 K C -1.052 175.470 176.600 -0.130 0.000 0.941 80 K CA -1.043 55.227 56.287 -0.029 0.000 0.808 80 K CB 2.254 34.451 32.500 -0.505 0.000 1.265 80 K HN 0.128 nan 8.250 nan 0.000 0.432 81 L N 2.779 123.927 121.223 -0.124 0.000 2.353 81 L HA 0.377 4.717 4.340 -0.000 0.000 0.270 81 L C -1.530 175.321 176.870 -0.031 0.000 1.003 81 L CA -0.365 54.383 54.840 -0.154 0.000 0.862 81 L CB 0.378 42.254 42.059 -0.306 0.000 1.221 81 L HN 0.482 nan 8.230 nan 0.000 0.430 82 Y N 4.290 124.649 120.300 0.099 0.000 2.526 82 Y HA 0.434 4.984 4.550 -0.000 0.000 0.330 82 Y C 0.590 176.553 175.900 0.105 0.000 1.156 82 Y CA 0.289 58.484 58.100 0.159 0.000 1.419 82 Y CB 0.815 39.340 38.460 0.109 0.000 1.250 82 Y HN 0.466 nan 8.280 nan 0.000 0.540 83 V N 0.595 120.671 119.914 0.269 0.000 3.078 83 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 83 V C -0.931 175.255 176.094 0.154 0.000 1.138 83 V CA -1.245 61.147 62.300 0.152 0.000 1.007 83 V CB 2.305 34.156 31.823 0.046 0.000 1.045 83 V HN 0.662 nan 8.190 nan 0.000 0.432 84 N N 1.337 120.098 118.700 0.102 0.000 2.456 84 N HA 0.701 5.441 4.740 -0.000 0.000 0.296 84 N C -1.282 174.186 175.510 -0.069 0.000 1.102 84 N CA -0.250 52.837 53.050 0.061 0.000 0.924 84 N CB 2.034 40.567 38.487 0.076 0.000 1.186 84 N HN 0.693 nan 8.380 nan 0.000 0.492 85 I N 1.959 122.363 120.570 -0.277 0.000 2.362 85 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 85 I C 0.003 175.769 176.117 -0.585 0.000 0.994 85 I CA -0.413 60.526 61.300 -0.603 0.000 1.158 85 I CB 0.770 38.046 38.000 -1.208 0.000 1.315 85 I HN 0.421 nan 8.210 nan 0.000 0.451 86 R N 6.752 127.056 120.500 -0.327 0.000 2.626 86 R HA 0.694 5.034 4.340 -0.000 0.000 0.274 86 R C -3.282 172.939 176.300 -0.131 0.000 1.031 86 R CA -1.622 54.373 56.100 -0.175 0.000 0.898 86 R CB 2.100 32.385 30.300 -0.025 0.000 1.222 86 R HN 0.142 nan 8.270 nan 0.000 0.455 90 N N -0.229 118.569 118.700 0.162 0.000 2.223 90 N HA -0.081 4.658 4.740 -0.000 0.000 0.185 90 N C 0.579 176.175 175.510 0.143 0.000 1.016 90 N CA 1.262 54.386 53.050 0.123 0.000 0.863 90 N CB -0.301 38.243 38.487 0.094 0.000 0.983 90 N HN 0.624 nan 8.380 nan 0.000 0.429 91 S N 0.416 116.240 115.700 0.206 0.000 2.574 91 S HA 0.092 4.562 4.470 -0.000 0.000 0.302 91 S C 0.088 174.811 174.600 0.205 0.000 1.270 91 S CA -0.231 58.084 58.200 0.191 0.000 1.040 91 S CB 0.643 64.007 63.200 0.273 0.000 0.767 91 S HN 0.314 nan 8.310 nan 0.000 0.494 92 A N 2.826 125.682 122.820 0.060 0.000 2.324 92 A HA 0.744 5.064 4.320 -0.000 0.000 0.330 92 A C -0.730 176.788 177.584 -0.110 0.000 1.165 92 A CA -0.937 51.132 52.037 0.054 0.000 0.813 92 A CB 0.413 19.390 19.000 -0.039 0.000 1.197 92 A HN 0.837 nan 8.150 nan 0.000 0.484 93 W N -0.532 120.513 121.300 -0.424 0.000 2.992 93 W HA 0.699 5.359 4.660 -0.000 0.000 0.342 93 W C -0.338 175.742 176.519 -0.731 0.000 1.176 93 W CA -0.256 56.632 57.345 -0.762 0.000 1.118 93 W CB 1.652 30.277 29.460 -1.392 0.000 1.457 93 W HN 0.541 nan 8.180 nan 0.000 0.573 94 T N 1.032 115.093 114.554 -0.821 0.000 2.881 94 T HA 0.463 4.813 4.350 -0.000 0.000 0.290 94 T C -0.661 173.551 174.700 -0.813 0.000 1.000 94 T CA -0.485 61.153 62.100 -0.771 0.000 0.978 94 T CB 1.498 69.821 68.868 -0.909 0.000 0.997 94 T HN 0.164 nan 8.240 nan 0.000 0.443 95 T N 3.084 117.463 114.554 -0.292 0.000 2.845 95 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 95 T C -0.729 173.911 174.700 -0.100 0.000 0.980 95 T CA -0.322 61.746 62.100 -0.053 0.000 1.071 95 T CB 0.637 69.630 68.868 0.208 0.000 0.941 95 T HN 0.583 nan 8.240 nan 0.000 0.487 96 D N 2.961 123.328 120.400 -0.054 0.000 2.318 96 D HA 0.150 4.790 4.640 -0.000 0.000 0.233 96 D C -0.399 175.968 176.300 0.112 0.000 1.348 96 D CA -0.474 53.562 54.000 0.060 0.000 0.983 96 D CB 0.038 40.921 40.800 0.138 0.000 1.416 96 D HN 0.458 nan 8.370 nan 0.000 0.558 97 N N 3.048 121.825 118.700 0.129 0.000 2.671 97 N HA -0.170 4.570 4.740 -0.000 0.000 0.261 97 N C 1.077 176.414 175.510 -0.288 0.000 1.053 97 N CA 2.165 55.354 53.050 0.231 0.000 0.732 97 N CB -0.920 37.754 38.487 0.312 0.000 0.887 97 N HN 0.928 nan 8.380 nan 0.000 0.546 98 G N -2.141 106.178 108.800 -0.802 0.000 2.284 98 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 98 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 98 G C 0.240 174.927 174.900 -0.354 0.000 0.997 98 G CA 0.430 44.580 45.100 -1.584 0.000 0.621 98 G HN 0.705 nan 8.290 nan 0.000 0.534 99 V N 0.580 120.407 119.914 -0.145 0.000 2.567 99 V HA 0.682 4.802 4.120 -0.000 0.000 0.289 99 V C -0.224 175.930 176.094 0.100 0.000 1.049 99 V CA -0.316 61.969 62.300 -0.025 0.000 0.969 99 V CB 1.638 33.480 31.823 0.032 0.000 0.995 99 V HN 0.378 nan 8.190 nan 0.000 0.471 100 F N 7.091 126.971 119.950 -0.116 0.000 2.646 100 F HA 0.579 5.106 4.527 -0.000 0.000 0.364 100 F C -0.569 175.248 175.800 0.028 0.000 1.137 100 F CA -1.007 56.924 58.000 -0.115 0.000 1.085 100 F CB 0.659 39.534 39.000 -0.209 0.000 1.331 100 F HN 0.533 nan 8.300 nan 0.000 0.472 101 Y N 2.395 122.460 120.300 -0.392 0.000 2.487 101 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 101 Y C -0.448 174.978 175.900 -0.789 0.000 1.076 101 Y CA -1.609 56.202 58.100 -0.482 0.000 1.115 101 Y CB 0.857 38.887 38.460 -0.716 0.000 1.235 101 Y HN 0.433 nan 8.280 nan 0.000 0.468 102 K N 1.982 121.735 120.400 -1.079 0.000 2.350 102 K HA 0.134 4.454 4.320 -0.000 0.000 0.279 102 K C 0.124 176.325 176.600 -0.666 0.000 1.027 102 K CA 0.134 55.457 56.287 -1.606 0.000 0.969 102 K CB 0.466 31.959 32.500 -1.677 0.000 0.954 102 K HN 0.992 nan 8.250 nan 0.000 0.474 103 N N 1.671 120.005 118.700 -0.609 0.000 2.244 103 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 103 N C -0.600 174.807 175.510 -0.172 0.000 1.016 103 N CA 0.888 53.778 53.050 -0.266 0.000 0.866 103 N CB 0.220 38.567 38.487 -0.233 0.000 0.980 103 N HN 0.534 nan 8.380 nan 0.000 0.430 104 D N 0.157 120.415 120.400 -0.237 0.000 2.457 104 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 104 D C 0.290 176.505 176.300 -0.142 0.000 1.041 104 D CA -0.574 53.341 54.000 -0.141 0.000 0.861 104 D CB 2.287 43.023 40.800 -0.106 0.000 1.394 104 D HN -0.117 nan 8.370 nan 0.000 0.473 105 V N -0.884 118.985 119.914 -0.076 0.000 3.923 105 V HA 0.622 4.742 4.120 -0.000 0.000 0.292 105 V C 0.559 176.640 176.094 -0.022 0.000 1.070 105 V CA 0.524 62.794 62.300 -0.049 0.000 1.103 105 V CB -0.173 31.632 31.823 -0.030 0.000 1.175 105 V HN 0.978 nan 8.190 nan 0.000 0.471 106 G N -0.140 108.671 108.800 0.018 0.000 2.841 106 G HA2 0.004 3.964 3.960 -0.000 0.000 0.684 106 G HA3 0.004 3.964 3.960 -0.000 0.000 0.684 106 G C -0.365 174.606 174.900 0.118 0.000 1.273 106 G CA -0.227 44.911 45.100 0.063 0.000 0.811 106 G HN 1.474 nan 8.290 nan 0.000 0.631 107 S N 1.250 117.018 115.700 0.114 0.000 4.053 107 S HA 0.165 4.635 4.470 -0.000 0.000 0.184 107 S C 0.481 175.191 174.600 0.183 0.000 1.324 107 S CA 0.008 58.289 58.200 0.136 0.000 0.956 107 S CB -0.510 62.742 63.200 0.086 0.000 1.503 107 S HN 0.566 nan 8.310 nan 0.000 0.440 108 W N 1.823 123.152 121.300 0.049 0.000 2.148 108 W HA 0.449 5.109 4.660 0.000 0.000 0.347 108 W C 0.562 177.147 176.519 0.111 0.000 1.288 108 W CA 0.626 58.019 57.345 0.081 0.000 1.252 108 W CB 0.369 29.885 29.460 0.093 0.000 1.156 108 W HN 0.406 nan 8.180 nan 0.000 0.580 109 G N 1.421 109.739 108.800 -0.805 0.000 2.677 109 G HA2 0.662 4.622 3.960 -0.000 0.000 0.291 109 G HA3 0.662 4.622 3.960 -0.000 0.000 0.291 109 G C -0.672 173.391 174.900 -1.394 0.000 1.435 109 G CA -0.004 44.625 45.100 -0.784 0.000 0.826 109 G HN 1.433 nan 8.290 nan 0.000 0.491 110 G N -1.279 107.046 108.800 -0.792 0.000 2.247 110 G HA2 0.483 4.443 3.960 -0.000 0.000 0.229 110 G HA3 0.483 4.443 3.960 -0.000 0.000 0.229 110 G C -0.727 174.069 174.900 -0.173 0.000 1.345 110 G CA 0.221 45.012 45.100 -0.515 0.000 1.100 110 G HN 1.252 nan 8.290 nan 0.000 0.473 111 T N 1.017 115.572 114.554 0.001 0.000 2.856 111 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 111 T C -0.407 174.374 174.700 0.135 0.000 1.008 111 T CA -0.402 61.735 62.100 0.061 0.000 0.997 111 T CB 1.575 70.448 68.868 0.009 0.000 0.992 111 T HN 0.488 nan 8.240 nan 0.000 0.454 112 I N 2.930 123.518 120.570 0.031 0.000 2.354 112 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 112 I C 1.007 177.030 176.117 -0.157 0.000 1.007 112 I CA -0.343 60.905 61.300 -0.088 0.000 1.167 112 I CB 0.830 38.718 38.000 -0.187 0.000 1.320 112 I HN 0.758 nan 8.210 nan 0.000 0.458 113 G N 7.494 116.219 108.800 -0.125 0.000 2.503 113 G HA2 0.517 4.477 3.960 -0.000 0.000 0.257 113 G HA3 0.517 4.477 3.960 -0.000 0.000 0.257 113 G C -0.341 174.348 174.900 -0.351 0.000 1.214 113 G CA -0.277 44.691 45.100 -0.220 0.000 0.839 113 G HN 0.424 nan 8.290 nan 0.000 0.559 114 I N 1.499 121.681 120.570 -0.647 0.000 2.497 114 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 114 I C -1.245 174.505 176.117 -0.612 0.000 1.060 114 I CA -0.756 60.270 61.300 -0.457 0.000 1.071 114 I CB 1.253 39.057 38.000 -0.327 0.000 1.216 114 I HN 0.433 nan 8.210 nan 0.000 0.442 115 Y N 4.031 124.279 120.300 -0.086 0.000 2.485 115 Y HA 0.485 5.035 4.550 -0.000 0.000 0.345 115 Y C 0.541 176.424 175.900 -0.028 0.000 0.998 115 Y CA -1.290 56.779 58.100 -0.052 0.000 1.059 115 Y CB 1.678 40.111 38.460 -0.045 0.000 1.234 115 Y HN 0.161 nan 8.280 nan 0.000 0.461 116 V N 2.049 122.036 119.914 0.123 0.000 2.720 116 V HA -0.139 3.981 4.120 -0.000 0.000 0.307 116 V C 0.030 176.187 176.094 0.104 0.000 1.071 116 V CA 0.516 62.866 62.300 0.084 0.000 1.199 116 V CB 0.313 32.166 31.823 0.049 0.000 0.900 116 V HN 0.706 nan 8.190 nan 0.000 0.494 117 D N 4.225 124.695 120.400 0.116 0.000 2.479 117 D HA 0.472 5.112 4.640 -0.000 0.000 0.218 117 D C 0.355 176.695 176.300 0.067 0.000 1.131 117 D CA 0.940 55.002 54.000 0.103 0.000 0.916 117 D CB 0.214 41.104 40.800 0.149 0.000 1.022 117 D HN 1.030 nan 8.370 nan 0.000 0.515 118 G N 3.528 112.350 108.800 0.036 0.000 2.977 118 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 118 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 118 G C -0.118 174.795 174.900 0.021 0.000 1.088 118 G CA -0.209 44.899 45.100 0.014 0.000 0.845 118 G HN 0.800 nan 8.290 nan 0.000 0.565 119 Q N 0.827 120.633 119.800 0.011 0.000 2.320 119 Q HA 0.283 4.623 4.340 -0.000 0.000 0.311 119 Q C 0.412 176.419 176.000 0.011 0.000 1.083 119 Q CA 1.473 57.282 55.803 0.010 0.000 1.001 119 Q CB 0.315 29.055 28.738 0.003 0.000 1.074 119 Q HN 0.691 nan 8.270 nan 0.000 0.379 120 Q N 2.831 122.638 119.800 0.012 0.000 2.506 120 Q HA 0.117 4.457 4.340 -0.000 0.000 0.380 120 Q C 0.033 176.030 176.000 -0.004 0.000 0.867 120 Q CA 0.334 56.144 55.803 0.012 0.000 1.093 120 Q CB 0.707 29.462 28.738 0.027 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -2.692 111.861 114.554 -0.002 0.000 3.155 121 T HA -0.021 4.329 4.350 -0.000 0.000 0.264 121 T C 0.766 175.466 174.700 -0.001 0.000 1.160 121 T CA 0.694 62.791 62.100 -0.004 0.000 1.075 121 T CB -0.059 68.808 68.868 -0.001 0.000 0.921 121 T HN 0.184 nan 8.240 nan 0.000 0.533 122 N N 0.747 119.448 118.700 0.002 0.000 2.214 122 N HA 0.087 4.827 4.740 -0.000 0.000 0.214 122 N C -0.305 175.213 175.510 0.013 0.000 1.132 122 N CA -0.006 53.049 53.050 0.009 0.000 0.856 122 N CB 0.656 39.150 38.487 0.011 0.000 1.020 122 N HN 0.337 nan 8.380 nan 0.000 0.509 123 T N 4.557 119.110 114.554 -0.002 0.000 2.784 123 T HA 0.098 4.448 4.350 -0.000 0.000 0.291 123 T C -2.241 172.485 174.700 0.044 0.000 0.942 123 T CA -0.726 61.370 62.100 -0.007 0.000 1.161 123 T CB 0.858 69.656 68.868 -0.117 0.000 0.885 123 T HN 0.161 nan 8.240 nan 0.000 0.534 124 P HA 0.107 nan 4.420 nan 0.000 0.265 124 P C -2.693 174.722 177.300 0.193 0.000 1.187 124 P CA -1.228 61.945 63.100 0.121 0.000 0.766 124 P CB -0.298 31.473 31.700 0.118 0.000 0.820 125 P HA 0.341 nan 4.420 nan 0.000 0.269 125 P C 0.427 177.811 177.300 0.140 0.000 1.209 125 P CA 0.721 63.909 63.100 0.146 0.000 0.776 125 P CB 0.319 32.064 31.700 0.075 0.000 0.876 126 G N 1.333 110.220 108.800 0.145 0.000 2.343 126 G HA2 0.071 4.031 3.960 -0.000 0.000 0.289 126 G HA3 0.071 4.031 3.960 -0.000 0.000 0.289 126 G C -1.733 173.103 174.900 -0.107 0.000 1.295 126 G CA -0.684 44.382 45.100 -0.057 0.000 0.869 126 G HN 0.374 nan 8.290 nan 0.000 0.522 127 N N 0.536 119.071 118.700 -0.275 0.000 2.485 127 N HA 0.489 5.229 4.740 -0.000 0.000 0.243 127 N C -1.342 173.969 175.510 -0.331 0.000 0.987 127 N CA -0.019 52.925 53.050 -0.178 0.000 0.940 127 N CB 0.991 39.417 38.487 -0.103 0.000 1.122 127 N HN 0.386 nan 8.380 nan 0.000 0.509 128 Y N 0.400 120.699 120.300 -0.002 0.000 2.361 128 Y HA 0.424 4.973 4.550 -0.000 0.000 0.332 128 Y C 0.894 176.789 175.900 -0.008 0.000 1.101 128 Y CA -0.394 57.706 58.100 0.001 0.000 1.137 128 Y CB 1.661 40.122 38.460 0.002 0.000 1.207 128 Y HN 0.194 nan 8.280 nan 0.000 0.463 129 T N 3.850 118.474 114.554 0.116 0.000 2.903 129 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 129 T C -1.821 172.898 174.700 0.032 0.000 1.093 129 T CA -0.687 61.444 62.100 0.051 0.000 1.002 129 T CB 1.793 70.671 68.868 0.017 0.000 1.127 129 T HN 0.403 nan 8.240 nan 0.000 0.488 130 L N 2.322 123.541 121.223 -0.007 0.000 2.441 130 L HA 0.637 4.977 4.340 -0.000 0.000 0.270 130 L C -0.806 176.035 176.870 -0.048 0.000 0.973 130 L CA -0.077 54.736 54.840 -0.045 0.000 0.842 130 L CB 1.676 43.687 42.059 -0.080 0.000 1.239 130 L HN 0.712 nan 8.230 nan 0.000 0.406 131 T N 5.870 120.405 114.554 -0.031 0.000 2.771 131 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 131 T C -0.272 174.415 174.700 -0.022 0.000 0.982 131 T CA -0.322 61.768 62.100 -0.017 0.000 0.978 131 T CB 0.928 69.803 68.868 0.011 0.000 0.930 131 T HN 0.468 nan 8.240 nan 0.000 0.447 132 L N 2.905 124.108 121.223 -0.034 0.000 2.362 132 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 132 L C 0.026 176.905 176.870 0.015 0.000 0.998 132 L CA -0.813 54.003 54.840 -0.041 0.000 0.820 132 L CB 2.134 44.129 42.059 -0.107 0.000 1.270 132 L HN 0.620 nan 8.230 nan 0.000 0.415 133 T N 1.137 115.727 114.554 0.059 0.000 2.797 133 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 133 T C 0.395 175.196 174.700 0.169 0.000 0.991 133 T CA -0.578 61.602 62.100 0.133 0.000 0.979 133 T CB 1.748 70.743 68.868 0.212 0.000 0.943 133 T HN 0.707 nan 8.240 nan 0.000 0.444 134 G N 0.838 109.740 108.800 0.170 0.000 2.606 134 G HA2 0.607 4.567 3.960 -0.000 0.000 0.252 134 G HA3 0.607 4.567 3.960 -0.000 0.000 0.252 134 G C 0.174 175.283 174.900 0.348 0.000 1.206 134 G CA 0.065 45.280 45.100 0.192 0.000 0.861 134 G HN 1.081 nan 8.290 nan 0.000 0.561 135 G N -1.072 107.930 108.800 0.337 0.000 2.337 135 G HA2 0.527 4.487 3.960 -0.000 0.000 0.298 135 G HA3 0.527 4.487 3.960 -0.000 0.000 0.298 135 G C -1.035 174.132 174.900 0.444 0.000 1.335 135 G CA -0.330 45.057 45.100 0.479 0.000 0.875 135 G HN 1.270 nan 8.290 nan 0.000 0.579 136 Y N -1.888 118.693 120.300 0.469 0.000 2.631 136 Y HA 0.920 5.470 4.550 -0.000 0.000 0.328 136 Y C -0.380 175.790 175.900 0.450 0.000 1.118 136 Y CA -1.809 56.487 58.100 0.327 0.000 1.206 136 Y CB 2.178 40.749 38.460 0.185 0.000 1.337 136 Y HN 0.832 nan 8.280 nan 0.000 0.515 137 W N 1.485 123.013 121.300 0.380 0.000 3.138 137 W HA 0.788 5.448 4.660 -0.000 0.000 0.331 137 W C -2.137 174.355 176.519 -0.046 0.000 1.166 137 W CA -1.279 56.150 57.345 0.140 0.000 1.212 137 W CB 1.972 31.346 29.460 -0.143 0.000 1.399 137 W HN 1.004 nan 8.180 nan 0.000 0.514 138 A N 4.800 127.257 122.820 -0.606 0.000 2.594 138 A HA 0.764 5.084 4.320 -0.000 0.000 0.291 138 A C -1.225 175.831 177.584 -0.879 0.000 1.105 138 A CA -0.884 50.794 52.037 -0.598 0.000 0.694 138 A CB 2.165 20.997 19.000 -0.280 0.000 1.291 138 A HN 0.524 nan 8.150 nan 0.000 0.410 139 K N 0.000 120.080 120.400 -0.533 0.000 2.780 139 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 139 K CA 0.000 56.042 56.287 -0.408 0.000 0.838 139 K CB 0.000 32.363 32.500 -0.229 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543