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 1s2i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 0.689 121.083 120.400 -0.009 0.000 2.543 2 K HA 0.541 4.779 4.320 -0.135 0.000 0.279 2 K C 0.064 176.665 176.600 0.001 0.000 1.001 2 K CA 0.853 57.137 56.287 -0.005 0.000 1.088 2 K CB -0.916 31.581 32.500 -0.004 0.000 0.863 2 K HN 1.051 nan 8.250 nan 0.000 0.488 3 A N 2.082 124.906 122.820 0.007 0.000 2.304 3 A HA 0.517 4.755 4.320 -0.135 0.000 0.301 3 A C 1.478 179.070 177.584 0.014 0.000 1.132 3 A CA -0.181 51.864 52.037 0.013 0.000 0.819 3 A CB 1.191 20.204 19.000 0.022 0.000 1.094 3 A HN 0.906 nan 8.150 nan 0.000 0.492 4 V N 1.477 121.399 119.914 0.014 0.000 2.427 4 V HA -0.049 3.990 4.120 -0.135 0.000 0.248 4 V C 0.867 176.971 176.094 0.017 0.000 1.051 4 V CA 2.022 64.330 62.300 0.013 0.000 1.048 4 V CB -0.968 30.862 31.823 0.011 0.000 0.666 4 V HN 0.901 nan 8.190 nan 0.000 0.456 5 V N -4.814 115.113 119.914 0.021 0.000 3.159 5 V HA 0.629 4.668 4.120 -0.135 0.000 0.308 5 V C -3.100 173.015 176.094 0.035 0.000 1.190 5 V CA -2.807 59.508 62.300 0.026 0.000 1.037 5 V CB 1.358 33.195 31.823 0.024 0.000 1.060 5 V HN -0.001 nan 8.190 nan 0.000 0.437 6 P HA 0.295 nan 4.420 nan 0.000 0.268 6 P C 0.521 177.857 177.300 0.060 0.000 1.205 6 P CA 0.535 63.669 63.100 0.057 0.000 0.771 6 P CB 0.721 32.456 31.700 0.058 0.000 0.858 7 T N -1.766 112.833 114.554 0.074 0.000 2.986 7 T HA 0.226 4.494 4.350 -0.135 0.000 0.264 7 T C 0.944 175.699 174.700 0.092 0.000 0.964 7 T CA -0.071 62.072 62.100 0.071 0.000 0.895 7 T CB -0.443 68.462 68.868 0.062 0.000 1.163 7 T HN 0.404 nan 8.240 nan 0.000 0.517 8 G N 1.858 110.731 108.800 0.121 0.000 2.313 8 G HA2 0.419 4.297 3.960 -0.135 0.000 0.250 8 G HA3 0.419 4.297 3.960 -0.135 0.000 0.250 8 G C -0.620 174.323 174.900 0.071 0.000 1.281 8 G CA -0.474 44.707 45.100 0.136 0.000 0.917 8 G HN 0.442 nan 8.290 nan 0.000 0.501 9 K N 3.342 123.789 120.400 0.078 0.000 2.521 9 K HA 0.215 4.454 4.320 -0.135 0.000 0.248 9 K C -0.498 176.145 176.600 0.071 0.000 0.978 9 K CA -0.811 55.536 56.287 0.099 0.000 0.947 9 K CB 1.597 34.165 32.500 0.113 0.000 1.165 9 K HN 0.256 nan 8.250 nan 0.000 0.445 10 I N 2.896 123.452 120.570 -0.024 0.000 2.441 10 I HA 0.073 4.161 4.170 -0.135 0.000 0.287 10 I C -0.045 176.106 176.117 0.057 0.000 1.049 10 I CA -0.598 60.654 61.300 -0.081 0.000 1.381 10 I CB -0.201 37.609 38.000 -0.316 0.000 1.409 10 I HN 0.502 nan 8.210 nan 0.000 0.523 11 Y N 7.385 127.670 120.300 -0.024 0.000 2.434 11 Y HA 0.429 4.907 4.550 -0.120 0.000 0.341 11 Y C -0.515 175.304 175.900 -0.135 0.000 0.965 11 Y CA -0.920 57.189 58.100 0.014 0.000 1.205 11 Y CB 1.199 39.669 38.460 0.016 0.000 1.121 11 Y HN 0.478 nan 8.280 nan 0.000 0.507 12 L N 7.370 128.330 121.223 -0.438 0.000 2.302 12 L HA 0.557 4.816 4.340 -0.135 0.000 0.285 12 L C 0.288 176.902 176.870 -0.427 0.000 1.090 12 L CA -0.011 54.630 54.840 -0.331 0.000 0.866 12 L CB -0.071 41.920 42.059 -0.113 0.000 1.244 12 L HN 0.776 nan 8.230 nan 0.000 0.435 13 G N 2.752 111.187 108.800 -0.610 0.000 2.395 13 G HA2 0.529 4.408 3.960 -0.135 0.000 0.283 13 G HA3 0.529 4.408 3.960 -0.135 0.000 0.283 13 G C -0.877 174.094 174.900 0.118 0.000 1.178 13 G CA -0.033 44.887 45.100 -0.300 0.000 0.837 13 G HN 0.730 nan 8.290 nan 0.000 0.518 14 S N 2.279 118.140 115.700 0.269 0.000 2.580 14 S HA 0.586 4.975 4.470 -0.135 0.000 0.281 14 S C -3.092 171.709 174.600 0.336 0.000 1.129 14 S CA -0.815 57.599 58.200 0.357 0.000 0.862 14 S CB 1.751 65.200 63.200 0.415 0.000 1.090 14 S HN 0.348 nan 8.310 nan 0.000 0.451 15 P HA 0.418 nan 4.420 nan 0.000 0.273 15 P C -0.616 176.528 177.300 -0.260 0.000 1.250 15 P CA -0.120 62.958 63.100 -0.037 0.000 0.793 15 P CB 0.179 31.909 31.700 0.051 0.000 1.011 16 F N -0.232 118.897 119.950 -1.369 0.000 2.779 16 F HA 0.285 4.731 4.527 -0.134 0.000 0.345 16 F C -0.117 175.126 175.800 -0.928 0.000 1.270 16 F CA -0.185 57.169 58.000 -1.076 0.000 1.074 16 F CB -0.089 37.938 39.000 -1.622 0.000 1.268 16 F HN 0.201 nan 8.300 nan 0.000 0.508 17 Y N -0.570 119.651 120.300 -0.131 0.000 2.524 17 Y HA 0.385 4.852 4.550 -0.137 0.000 0.266 17 Y C 0.849 176.667 175.900 -0.136 0.000 1.180 17 Y CA 0.113 58.143 58.100 -0.116 0.000 1.244 17 Y CB 0.153 38.594 38.460 -0.032 0.000 1.125 17 Y HN 0.055 nan 8.280 nan 0.000 0.524 18 S N -2.219 113.383 115.700 -0.163 0.000 2.550 18 S HA 0.230 4.618 4.470 -0.135 0.000 0.270 18 S C -0.197 174.270 174.600 -0.222 0.000 1.145 18 S CA -0.894 57.227 58.200 -0.133 0.000 0.852 18 S CB 1.642 64.803 63.200 -0.065 0.000 1.119 18 S HN 0.007 nan 8.310 nan 0.000 0.465 19 D N 1.655 121.951 120.400 -0.174 0.000 2.116 19 D HA -0.105 4.454 4.640 -0.135 0.000 0.193 19 D C 2.248 178.440 176.300 -0.179 0.000 0.998 19 D CA 2.068 55.957 54.000 -0.184 0.000 0.836 19 D CB -0.651 40.075 40.800 -0.123 0.000 0.951 19 D HN 0.746 nan 8.370 nan 0.000 0.449 20 A N 0.938 123.675 122.820 -0.137 0.000 1.883 20 A HA -0.262 3.977 4.320 -0.135 0.000 0.217 20 A C 2.157 179.632 177.584 -0.181 0.000 1.186 20 A CA 1.749 53.707 52.037 -0.132 0.000 0.624 20 A CB -0.717 18.227 19.000 -0.093 0.000 0.822 20 A HN 0.277 nan 8.150 nan 0.000 0.444 21 Q N -0.876 118.811 119.800 -0.189 0.000 2.084 21 Q HA -0.145 4.113 4.340 -0.135 0.000 0.202 21 Q C 2.326 178.198 176.000 -0.214 0.000 0.978 21 Q CA 1.460 57.145 55.803 -0.197 0.000 0.844 21 Q CB -0.185 28.449 28.738 -0.174 0.000 0.898 21 Q HN 0.614 nan 8.270 nan 0.000 0.426 22 R N 0.635 120.923 120.500 -0.354 0.000 2.115 22 R HA -0.115 4.144 4.340 -0.135 0.000 0.230 22 R C 1.926 178.109 176.300 -0.194 0.000 1.111 22 R CA 1.134 56.964 56.100 -0.450 0.000 0.976 22 R CB 0.002 29.865 30.300 -0.727 0.000 0.870 22 R HN 0.387 nan 8.270 nan 0.000 0.445 23 E N 0.164 120.265 120.200 -0.166 0.000 2.152 23 E HA -0.119 4.149 4.350 -0.135 0.000 0.192 23 E C 2.015 178.577 176.600 -0.063 0.000 0.983 23 E CA 0.672 57.010 56.400 -0.103 0.000 0.818 23 E CB 0.038 29.684 29.700 -0.090 0.000 0.758 23 E HN 0.267 nan 8.360 nan 0.000 0.467 24 R N 0.832 121.273 120.500 -0.098 0.000 2.081 24 R HA -0.083 4.176 4.340 -0.135 0.000 0.235 24 R C 2.423 178.759 176.300 0.059 0.000 1.131 24 R CA 1.200 57.271 56.100 -0.048 0.000 0.960 24 R CB -0.331 29.695 30.300 -0.457 0.000 0.856 24 R HN 0.102 nan 8.270 nan 0.000 0.436 25 A N 1.353 124.162 122.820 -0.018 0.000 1.883 25 A HA -0.165 4.074 4.320 -0.135 0.000 0.217 25 A C 2.395 179.860 177.584 -0.199 0.000 1.186 25 A CA 1.813 53.780 52.037 -0.116 0.000 0.624 25 A CB -0.834 18.146 19.000 -0.033 0.000 0.822 25 A HN 0.409 nan 8.150 nan 0.000 0.444 26 A N -0.053 122.695 122.820 -0.120 0.000 1.865 26 A HA -0.231 4.008 4.320 -0.135 0.000 0.217 26 A C 2.101 179.608 177.584 -0.128 0.000 1.191 26 A CA 2.586 54.548 52.037 -0.125 0.000 0.623 26 A CB -0.540 18.413 19.000 -0.079 0.000 0.826 26 A HN 0.513 nan 8.150 nan 0.000 0.444 27 K N -0.010 120.332 120.400 -0.096 0.000 2.032 27 K HA -0.057 4.182 4.320 -0.135 0.000 0.209 27 K C 2.023 178.470 176.600 -0.256 0.000 1.048 27 K CA 1.783 57.962 56.287 -0.180 0.000 0.927 27 K CB -0.578 31.817 32.500 -0.174 0.000 0.712 27 K HN 0.346 nan 8.250 nan 0.000 0.441 28 A N 1.039 123.811 122.820 -0.080 0.000 1.883 28 A HA -0.237 4.001 4.320 -0.135 0.000 0.217 28 A C 1.972 179.491 177.584 -0.107 0.000 1.186 28 A CA 2.106 54.141 52.037 -0.003 0.000 0.624 28 A CB -0.547 18.570 19.000 0.194 0.000 0.822 28 A HN 0.408 nan 8.150 nan 0.000 0.444 29 K N -0.353 119.944 120.400 -0.172 0.000 2.063 29 K HA -0.187 4.052 4.320 -0.135 0.000 0.208 29 K C 1.981 178.497 176.600 -0.140 0.000 1.048 29 K CA 1.680 57.855 56.287 -0.186 0.000 0.928 29 K CB -0.243 32.117 32.500 -0.234 0.000 0.713 29 K HN 0.669 nan 8.250 nan 0.000 0.442 30 E N 0.999 121.114 120.200 -0.141 0.000 2.038 30 E HA -0.201 4.068 4.350 -0.135 0.000 0.195 30 E C 2.142 178.680 176.600 -0.104 0.000 1.000 30 E CA 1.236 57.566 56.400 -0.118 0.000 0.803 30 E CB -0.234 29.389 29.700 -0.128 0.000 0.750 30 E HN 0.210 nan 8.360 nan 0.000 0.448 31 L N 0.743 121.886 121.223 -0.133 0.000 2.012 31 L HA -0.222 4.037 4.340 -0.135 0.000 0.210 31 L C 2.584 179.442 176.870 -0.020 0.000 1.073 31 L CA 1.014 55.801 54.840 -0.089 0.000 0.748 31 L CB -0.515 41.462 42.059 -0.136 0.000 0.891 31 L HN 0.169 nan 8.230 nan 0.000 0.431 32 L N -0.252 120.955 121.223 -0.026 0.000 2.127 32 L HA -0.216 4.043 4.340 -0.135 0.000 0.211 32 L C 2.814 179.669 176.870 -0.025 0.000 1.089 32 L CA 1.047 55.879 54.840 -0.013 0.000 0.757 32 L CB -0.724 41.285 42.059 -0.083 0.000 0.899 32 L HN 0.280 nan 8.230 nan 0.000 0.434 33 A N -0.193 122.599 122.820 -0.047 0.000 2.015 33 A HA -0.161 4.078 4.320 -0.135 0.000 0.219 33 A C 2.185 179.761 177.584 -0.013 0.000 1.163 33 A CA 1.261 53.275 52.037 -0.039 0.000 0.646 33 A CB -0.220 18.749 19.000 -0.053 0.000 0.806 33 A HN 0.333 nan 8.150 nan 0.000 0.448 34 K N -0.111 120.287 120.400 -0.004 0.000 2.444 34 K HA 0.034 4.272 4.320 -0.135 0.000 0.193 34 K C 0.118 176.741 176.600 0.039 0.000 1.024 34 K CA -0.191 56.102 56.287 0.011 0.000 1.077 34 K CB 0.042 32.543 32.500 0.002 0.000 0.833 34 K HN 0.290 nan 8.250 nan 0.000 0.517 35 N N 1.842 120.581 118.700 0.065 0.000 2.406 35 N HA 0.071 4.730 4.740 -0.135 0.000 0.251 35 N C -2.213 173.355 175.510 0.097 0.000 1.069 35 N CA -1.804 51.314 53.050 0.113 0.000 0.947 35 N CB 1.501 40.118 38.487 0.216 0.000 1.111 35 N HN -0.157 nan 8.380 nan 0.000 0.497 36 P HA -0.066 nan 4.420 nan 0.000 0.225 36 P C 0.908 178.256 177.300 0.079 0.000 1.148 36 P CA 0.932 64.070 63.100 0.063 0.000 0.779 36 P CB 0.255 31.983 31.700 0.046 0.000 0.780 37 S N -1.841 113.931 115.700 0.122 0.000 2.558 37 S HA 0.099 4.488 4.470 -0.135 0.000 0.217 37 S C 0.729 175.423 174.600 0.156 0.000 0.975 37 S CA -0.104 58.181 58.200 0.142 0.000 0.912 37 S CB -0.721 62.587 63.200 0.180 0.000 0.776 37 S HN 0.036 nan 8.310 nan 0.000 0.526 38 I N 1.815 122.459 120.570 0.123 0.000 2.325 38 I HA 0.396 4.485 4.170 -0.135 0.000 0.291 38 I C 1.152 177.298 176.117 0.049 0.000 1.019 38 I CA -0.493 60.843 61.300 0.059 0.000 1.302 38 I CB 1.534 39.525 38.000 -0.016 0.000 1.401 38 I HN 0.224 nan 8.210 nan 0.000 0.485 39 A N 5.799 128.657 122.820 0.063 0.000 1.997 39 A HA 0.071 4.310 4.320 -0.135 0.000 0.212 39 A C 0.693 178.362 177.584 0.142 0.000 1.178 39 A CA 0.971 53.059 52.037 0.084 0.000 0.698 39 A CB 0.162 19.212 19.000 0.083 0.000 0.842 39 A HN 0.791 nan 8.150 nan 0.000 0.458 40 H N -1.512 117.556 119.070 -0.004 0.000 3.094 40 H HA 0.487 4.961 4.556 -0.136 0.000 0.346 40 H C -2.490 172.832 175.328 -0.011 0.000 1.238 40 H CA -0.312 55.738 56.048 0.004 0.000 1.209 40 H CB 1.599 31.375 29.762 0.024 0.000 1.911 40 H HN -0.020 nan 8.280 nan 0.000 0.540 41 V N 4.965 124.478 119.914 -0.669 0.000 2.638 41 V HA 0.316 4.355 4.120 -0.135 0.000 0.306 41 V C -0.795 175.030 176.094 -0.449 0.000 1.052 41 V CA -0.744 61.313 62.300 -0.406 0.000 0.885 41 V CB 1.856 33.505 31.823 -0.290 0.000 0.999 41 V HN 0.542 nan 8.190 nan 0.000 0.424 42 F N 5.642 125.445 119.950 -0.245 0.000 2.467 42 F HA 0.733 5.181 4.527 -0.131 0.000 0.336 42 F C -1.201 174.510 175.800 -0.148 0.000 1.123 42 F CA -1.181 56.754 58.000 -0.109 0.000 0.964 42 F CB 1.462 40.507 39.000 0.074 0.000 1.136 42 F HN 0.426 nan 8.300 nan 0.000 0.447 43 F N 9.683 129.033 119.950 -1.000 0.000 2.403 43 F HA 0.494 4.940 4.527 -0.135 0.000 0.355 43 F C -1.762 173.330 175.800 -1.180 0.000 1.119 43 F CA -3.066 54.417 58.000 -0.862 0.000 1.007 43 F CB 1.321 40.008 39.000 -0.521 0.000 1.194 43 F HN 0.337 nan 8.300 nan 0.000 0.443 44 P HA -0.223 nan 4.420 nan 0.000 0.218 44 P C 1.014 177.663 177.300 -1.084 0.000 1.146 44 P CA 1.653 64.077 63.100 -1.128 0.000 0.813 44 P CB -0.043 31.133 31.700 -0.874 0.000 0.778 45 F N -0.404 118.832 119.950 -1.190 0.000 2.732 45 F HA 0.099 4.547 4.527 -0.132 0.000 0.303 45 F C 1.857 177.386 175.800 -0.450 0.000 1.110 45 F CA 0.182 57.694 58.000 -0.813 0.000 1.355 45 F CB -0.531 37.722 39.000 -1.244 0.000 1.081 45 F HN -0.181 nan 8.300 nan 0.000 0.565 46 D N 0.309 120.565 120.400 -0.239 0.000 2.085 46 D HA -0.109 4.450 4.640 -0.135 0.000 0.199 46 D C 1.601 177.891 176.300 -0.016 0.000 0.981 46 D CA 1.404 55.372 54.000 -0.053 0.000 0.834 46 D CB 0.037 40.792 40.800 -0.075 0.000 0.992 46 D HN 0.176 nan 8.370 nan 0.000 0.457 47 D N -0.660 119.720 120.400 -0.034 0.000 2.432 47 D HA 0.415 4.973 4.640 -0.135 0.000 0.270 47 D C 0.869 177.217 176.300 0.080 0.000 1.256 47 D CA 0.782 54.806 54.000 0.041 0.000 1.022 47 D CB 0.177 41.018 40.800 0.069 0.000 0.916 47 D HN 0.257 nan 8.370 nan 0.000 0.253 48 G N 0.111 108.976 108.800 0.107 0.000 2.379 48 G HA2 0.120 3.999 3.960 -0.135 0.000 0.609 48 G HA3 0.120 3.999 3.960 -0.135 0.000 0.609 48 G C -1.582 173.454 174.900 0.226 0.000 1.484 48 G CA -0.816 44.393 45.100 0.182 0.000 0.921 48 G HN 0.186 nan 8.290 nan 0.000 0.658 49 F N 1.440 121.452 119.950 0.103 0.000 2.397 49 F HA 0.815 5.263 4.527 -0.132 0.000 0.331 49 F C 0.414 176.391 175.800 0.295 0.000 1.090 49 F CA -0.263 57.790 58.000 0.089 0.000 1.065 49 F CB 2.185 41.124 39.000 -0.102 0.000 1.184 49 F HN 0.496 nan 8.300 nan 0.000 0.499 50 T N 4.506 118.628 114.554 -0.721 0.000 2.809 50 T HA 0.180 4.449 4.350 -0.135 0.000 0.284 50 T C -1.453 172.811 174.700 -0.727 0.000 0.992 50 T CA -0.556 61.297 62.100 -0.411 0.000 0.957 50 T CB 0.913 69.638 68.868 -0.238 0.000 0.942 50 T HN 0.477 nan 8.240 nan 0.000 0.439 51 D N 3.892 124.189 120.400 -0.172 0.000 2.359 51 D HA 0.324 4.883 4.640 -0.135 0.000 0.230 51 D C -1.610 174.687 176.300 -0.006 0.000 1.118 51 D CA -2.432 51.581 54.000 0.021 0.000 0.844 51 D CB 1.781 42.773 40.800 0.320 0.000 1.059 51 D HN 0.082 nan 8.370 nan 0.000 0.493 52 P HA -0.084 nan 4.420 nan 0.000 0.215 52 P C 0.482 177.790 177.300 0.015 0.000 1.153 52 P CA 0.855 63.948 63.100 -0.012 0.000 0.853 52 P CB 0.290 31.986 31.700 -0.005 0.000 0.788 53 D N -0.594 119.832 120.400 0.043 0.000 2.392 53 D HA -0.100 4.458 4.640 -0.135 0.000 0.228 53 D C 0.577 176.901 176.300 0.041 0.000 1.003 53 D CA 0.684 54.711 54.000 0.045 0.000 0.917 53 D CB -0.303 40.535 40.800 0.063 0.000 0.890 53 D HN 0.378 nan 8.370 nan 0.000 0.532 54 E N 1.121 121.344 120.200 0.039 0.000 2.014 54 E HA 0.327 4.596 4.350 -0.135 0.000 0.275 54 E C -0.235 176.358 176.600 -0.011 0.000 0.997 54 E CA -0.364 56.048 56.400 0.020 0.000 0.804 54 E CB 0.221 29.939 29.700 0.030 0.000 1.090 54 E HN -0.018 nan 8.360 nan 0.000 0.401 55 K N 2.357 122.750 120.400 -0.012 0.000 2.297 55 K HA 0.324 4.563 4.320 -0.135 0.000 0.286 55 K C 0.372 176.952 176.600 -0.033 0.000 1.053 55 K CA 0.324 56.599 56.287 -0.020 0.000 0.940 55 K CB -0.138 32.355 32.500 -0.012 0.000 1.019 55 K HN 0.909 nan 8.250 nan 0.000 0.475 56 N N 1.744 120.421 118.700 -0.038 0.000 2.667 56 N HA -0.094 4.565 4.740 -0.135 0.000 0.263 56 N C -1.531 173.939 175.510 -0.068 0.000 1.038 56 N CA 0.600 53.623 53.050 -0.046 0.000 0.749 56 N CB -2.048 36.418 38.487 -0.035 0.000 0.892 56 N HN 0.750 nan 8.380 nan 0.000 0.546 57 P HA 0.545 nan 4.420 nan 0.000 0.271 57 P C 0.293 177.508 177.300 -0.143 0.000 1.216 57 P CA 0.883 63.890 63.100 -0.154 0.000 0.771 57 P CB 0.916 32.484 31.700 -0.220 0.000 0.864 58 E N 2.555 122.661 120.200 -0.155 0.000 2.343 58 E HA 0.489 4.758 4.350 -0.135 0.000 0.270 58 E C -0.657 175.863 176.600 -0.135 0.000 0.895 58 E CA -0.757 55.574 56.400 -0.115 0.000 0.767 58 E CB 1.032 30.686 29.700 -0.077 0.000 1.248 58 E HN 0.331 nan 8.360 nan 0.000 0.440 59 I N 1.872 122.393 120.570 -0.083 0.000 2.396 59 I HA 0.503 4.591 4.170 -0.135 0.000 0.289 59 I C 1.687 177.785 176.117 -0.031 0.000 1.056 59 I CA 0.846 62.117 61.300 -0.049 0.000 1.365 59 I CB 0.029 38.037 38.000 0.013 0.000 1.407 59 I HN 1.219 nan 8.210 nan 0.000 0.509 60 G N 4.450 113.233 108.800 -0.027 0.000 2.176 60 G HA2 -0.172 3.706 3.960 -0.135 0.000 0.253 60 G HA3 -0.172 3.706 3.960 -0.135 0.000 0.253 60 G C 0.596 175.474 174.900 -0.037 0.000 0.979 60 G CA 0.003 45.088 45.100 -0.025 0.000 0.641 60 G HN 1.006 nan 8.290 nan 0.000 0.530 61 G N -0.617 108.149 108.800 -0.057 0.000 2.535 61 G HA2 0.579 4.458 3.960 -0.135 0.000 0.303 61 G HA3 0.579 4.458 3.960 -0.135 0.000 0.303 61 G C 0.307 175.173 174.900 -0.056 0.000 1.237 61 G CA -0.741 44.325 45.100 -0.057 0.000 0.986 61 G HN 0.336 nan 8.290 nan 0.000 0.494 62 I N 0.978 121.522 120.570 -0.043 0.000 2.618 62 I HA 0.174 4.263 4.170 -0.135 0.000 0.284 62 I C 0.308 176.398 176.117 -0.046 0.000 1.146 62 I CA 0.123 61.406 61.300 -0.027 0.000 1.425 62 I CB 0.492 38.482 38.000 -0.017 0.000 1.383 62 I HN 0.268 nan 8.210 nan 0.000 0.562 63 R N 3.783 124.275 120.500 -0.014 0.000 2.832 63 R HA 0.393 4.652 4.340 -0.135 0.000 0.271 63 R C -0.113 176.241 176.300 0.090 0.000 0.996 63 R CA -0.830 55.261 56.100 -0.015 0.000 0.977 63 R CB 1.505 31.793 30.300 -0.019 0.000 1.168 63 R HN 0.701 nan 8.270 nan 0.000 0.482 64 S N 0.331 116.107 115.700 0.127 0.000 2.579 64 S HA 0.002 4.391 4.470 -0.135 0.000 0.275 64 S C 1.265 175.984 174.600 0.198 0.000 1.345 64 S CA -0.439 57.852 58.200 0.153 0.000 1.031 64 S CB 0.652 63.956 63.200 0.173 0.000 0.892 64 S HN 0.615 nan 8.310 nan 0.000 0.529 65 M N 3.036 122.710 119.600 0.124 0.000 2.159 65 M HA -0.027 4.372 4.480 -0.135 0.000 0.263 65 M C 1.741 178.094 176.300 0.089 0.000 1.063 65 M CA 1.486 56.838 55.300 0.087 0.000 1.110 65 M CB -1.033 31.593 32.600 0.044 0.000 1.374 65 M HN 0.687 nan 8.290 nan 0.000 0.411 66 V N -1.082 118.903 119.914 0.118 0.000 2.287 66 V HA -0.301 3.738 4.120 -0.135 0.000 0.248 66 V C 2.021 178.175 176.094 0.099 0.000 1.053 66 V CA 2.198 64.556 62.300 0.096 0.000 1.027 66 V CB -1.076 30.849 31.823 0.171 0.000 0.646 66 V HN 0.805 nan 8.190 nan 0.000 0.447 67 W N 1.039 122.418 121.300 0.131 0.000 2.381 67 W HA -0.145 4.437 4.660 -0.130 0.000 0.301 67 W C 2.670 179.227 176.519 0.064 0.000 1.205 67 W CA 1.616 59.089 57.345 0.214 0.000 1.285 67 W CB -0.161 29.441 29.460 0.237 0.000 1.133 67 W HN 0.038 nan 8.180 nan 0.000 0.521 68 R N 0.110 120.736 120.500 0.210 0.000 2.073 68 R HA -0.176 4.083 4.340 -0.135 0.000 0.234 68 R C 1.863 178.062 176.300 -0.167 0.000 1.134 68 R CA 1.914 58.025 56.100 0.019 0.000 0.952 68 R CB -0.712 29.659 30.300 0.117 0.000 0.850 68 R HN 0.157 nan 8.270 nan 0.000 0.433 69 D N 0.416 120.735 120.400 -0.136 0.000 2.084 69 D HA -0.122 4.437 4.640 -0.135 0.000 0.194 69 D C 1.864 178.030 176.300 -0.223 0.000 0.990 69 D CA 1.578 55.497 54.000 -0.136 0.000 0.826 69 D CB -0.341 40.390 40.800 -0.115 0.000 0.971 69 D HN 0.234 nan 8.370 nan 0.000 0.453 70 A N 0.443 123.001 122.820 -0.436 0.000 1.908 70 A HA -0.181 4.058 4.320 -0.135 0.000 0.218 70 A C 2.376 179.670 177.584 -0.484 0.000 1.181 70 A CA 2.265 53.932 52.037 -0.617 0.000 0.627 70 A CB -0.881 17.294 19.000 -1.376 0.000 0.818 70 A HN 0.241 nan 8.150 nan 0.000 0.445 71 T N -1.891 112.309 114.554 -0.591 0.000 2.812 71 T HA -0.099 4.170 4.350 -0.135 0.000 0.264 71 T C 1.803 176.321 174.700 -0.303 0.000 1.042 71 T CA 1.441 63.207 62.100 -0.557 0.000 1.140 71 T CB -0.398 67.808 68.868 -1.103 0.000 0.870 71 T HN 0.581 nan 8.240 nan 0.000 0.445 72 Y N 2.100 122.179 120.300 -0.369 0.000 2.145 72 Y HA -0.176 4.292 4.550 -0.137 0.000 0.286 72 Y C 2.666 178.435 175.900 -0.219 0.000 1.145 72 Y CA 1.659 59.606 58.100 -0.255 0.000 1.148 72 Y CB -0.396 37.934 38.460 -0.216 0.000 0.981 72 Y HN 0.062 nan 8.280 nan 0.000 0.507 73 Q N 0.711 120.399 119.800 -0.187 0.000 2.167 73 Q HA -0.161 4.098 4.340 -0.135 0.000 0.202 73 Q C 1.708 177.542 176.000 -0.277 0.000 0.970 73 Q CA 1.911 57.557 55.803 -0.262 0.000 0.855 73 Q CB -0.480 28.166 28.738 -0.154 0.000 0.911 73 Q HN 0.451 nan 8.270 nan 0.000 0.438 74 N N 0.508 119.071 118.700 -0.228 0.000 2.244 74 N HA -0.115 4.543 4.740 -0.135 0.000 0.183 74 N C 0.878 176.276 175.510 -0.187 0.000 1.016 74 N CA 1.385 54.330 53.050 -0.174 0.000 0.866 74 N CB -0.188 38.269 38.487 -0.051 0.000 0.980 74 N HN 0.335 nan 8.380 nan 0.000 0.430 75 D N 0.599 120.899 120.400 -0.167 0.000 2.103 75 D HA -0.005 4.554 4.640 -0.135 0.000 0.199 75 D C 2.126 178.238 176.300 -0.313 0.000 0.978 75 D CA 0.413 54.371 54.000 -0.070 0.000 0.829 75 D CB -0.275 40.467 40.800 -0.097 0.000 0.981 75 D HN 0.182 nan 8.370 nan 0.000 0.464 76 L N 0.448 121.357 121.223 -0.524 0.000 2.131 76 L HA -0.143 4.115 4.340 -0.135 0.000 0.210 76 L C 2.333 178.947 176.870 -0.427 0.000 1.092 76 L CA 1.049 55.517 54.840 -0.619 0.000 0.759 76 L CB -0.570 41.083 42.059 -0.677 0.000 0.903 76 L HN 0.062 nan 8.230 nan 0.000 0.435 77 T N -0.321 114.016 114.554 -0.362 0.000 2.746 77 T HA -0.120 4.149 4.350 -0.135 0.000 0.267 77 T C 1.813 176.286 174.700 -0.380 0.000 1.039 77 T CA 1.365 63.274 62.100 -0.317 0.000 1.142 77 T CB -0.376 68.312 68.868 -0.300 0.000 0.866 77 T HN 0.567 nan 8.240 nan 0.000 0.444 78 G N 1.099 109.594 108.800 -0.508 0.000 2.418 78 G HA2 -0.128 3.751 3.960 -0.135 0.000 0.217 78 G HA3 -0.128 3.751 3.960 -0.135 0.000 0.217 78 G C 1.534 176.314 174.900 -0.200 0.000 1.158 78 G CA 0.434 45.230 45.100 -0.507 0.000 0.771 78 G HN 0.482 nan 8.290 nan 0.000 0.545 79 I N 0.681 120.979 120.570 -0.453 0.000 2.226 79 I HA -0.171 3.918 4.170 -0.135 0.000 0.245 79 I C 3.020 179.018 176.117 -0.199 0.000 1.100 79 I CA 1.256 62.266 61.300 -0.484 0.000 1.374 79 I CB -0.187 37.441 38.000 -0.620 0.000 1.057 79 I HN 0.277 nan 8.210 nan 0.000 0.413 80 S N 1.237 116.825 115.700 -0.186 0.000 2.356 80 S HA -0.177 4.212 4.470 -0.135 0.000 0.223 80 S C 1.765 176.322 174.600 -0.072 0.000 1.032 80 S CA 1.780 59.923 58.200 -0.094 0.000 1.005 80 S CB -0.254 62.885 63.200 -0.101 0.000 0.867 80 S HN 0.427 nan 8.310 nan 0.000 0.449 81 N N 1.692 120.330 118.700 -0.103 0.000 2.457 81 N HA 0.191 4.850 4.740 -0.135 0.000 0.180 81 N C 0.504 176.005 175.510 -0.015 0.000 1.050 81 N CA 0.701 53.706 53.050 -0.076 0.000 0.906 81 N CB -0.628 37.781 38.487 -0.130 0.000 0.968 81 N HN 0.487 nan 8.380 nan 0.000 0.445 82 A N 0.519 123.348 122.820 0.014 0.000 2.386 82 A HA 0.295 4.534 4.320 -0.135 0.000 0.248 82 A C 1.357 178.988 177.584 0.079 0.000 1.082 82 A CA 0.081 52.170 52.037 0.086 0.000 0.789 82 A CB 0.244 19.335 19.000 0.151 0.000 1.025 82 A HN 0.338 nan 8.150 nan 0.000 0.490 83 T N -2.590 112.026 114.554 0.103 0.000 3.037 83 T HA 0.257 4.526 4.350 -0.135 0.000 0.251 83 T C 0.572 175.362 174.700 0.150 0.000 1.079 83 T CA 0.620 62.786 62.100 0.111 0.000 1.067 83 T CB -1.256 67.681 68.868 0.116 0.000 0.948 83 T HN 1.636 nan 8.240 nan 0.000 0.496 84 C N -0.646 118.757 119.300 0.173 0.000 3.311 84 C HA 0.906 5.285 4.460 -0.135 0.000 0.325 84 C C 0.088 175.210 174.990 0.220 0.000 1.352 84 C CA -0.867 58.283 59.018 0.220 0.000 1.308 84 C CB 1.290 29.220 27.740 0.316 0.000 1.619 84 C HN 0.514 nan 8.230 nan 0.000 0.469 85 G N 0.257 109.218 108.800 0.269 0.000 2.420 85 G HA2 0.686 4.565 3.960 -0.135 0.000 0.331 85 G HA3 0.686 4.565 3.960 -0.135 0.000 0.331 85 G C -1.444 173.574 174.900 0.197 0.000 1.168 85 G CA -0.620 44.638 45.100 0.264 0.000 0.936 85 G HN 1.293 nan 8.290 nan 0.000 0.479 86 V N 1.874 121.742 119.914 -0.077 0.000 2.409 86 V HA 0.424 4.463 4.120 -0.135 0.000 0.290 86 V C -1.194 174.780 176.094 -0.201 0.000 1.017 86 V CA -0.603 61.702 62.300 0.009 0.000 0.841 86 V CB 0.979 32.826 31.823 0.040 0.000 1.003 86 V HN 0.607 nan 8.190 nan 0.000 0.426 87 F N 5.033 125.090 119.950 0.178 0.000 2.402 87 F HA 0.527 4.970 4.527 -0.140 0.000 0.355 87 F C -0.118 175.842 175.800 0.266 0.000 1.123 87 F CA -0.873 57.265 58.000 0.230 0.000 1.021 87 F CB 1.676 40.812 39.000 0.227 0.000 1.160 87 F HN 0.204 nan 8.300 nan 0.000 0.451 88 L N 5.272 126.744 121.223 0.415 0.000 2.401 88 L HA 0.073 4.332 4.340 -0.135 0.000 0.283 88 L C -0.695 176.477 176.870 0.504 0.000 1.151 88 L CA -0.501 54.612 54.840 0.455 0.000 0.942 88 L CB -1.390 40.831 42.059 0.270 0.000 1.283 88 L HN 0.442 nan 8.230 nan 0.000 0.442 89 Y N 2.435 122.949 120.300 0.356 0.000 2.454 89 Y HA 0.187 4.656 4.550 -0.135 0.000 0.345 89 Y C 0.676 176.735 175.900 0.264 0.000 0.970 89 Y CA -0.560 57.703 58.100 0.272 0.000 1.204 89 Y CB 0.490 39.057 38.460 0.179 0.000 1.122 89 Y HN 0.488 nan 8.280 nan 0.000 0.514 90 D N 6.240 126.676 120.400 0.061 0.000 2.346 90 D HA -0.010 4.549 4.640 -0.135 0.000 0.260 90 D C 0.728 177.009 176.300 -0.033 0.000 1.252 90 D CA 0.172 54.207 54.000 0.058 0.000 0.895 90 D CB 0.925 41.732 40.800 0.011 0.000 1.097 90 D HN 0.637 nan 8.370 nan 0.000 0.489 91 M N 2.476 122.146 119.600 0.116 0.000 2.558 91 M HA -0.037 4.362 4.480 -0.135 0.000 0.255 91 M C 0.725 177.084 176.300 0.098 0.000 1.113 91 M CA 0.460 55.839 55.300 0.131 0.000 1.097 91 M CB -0.108 32.621 32.600 0.215 0.000 1.426 91 M HN 0.310 nan 8.290 nan 0.000 0.488 92 D N -0.059 120.395 120.400 0.090 0.000 2.216 92 D HA -0.004 4.555 4.640 -0.135 0.000 0.208 92 D C 0.652 176.976 176.300 0.039 0.000 0.960 92 D CA 0.850 54.893 54.000 0.072 0.000 0.861 92 D CB 0.263 41.135 40.800 0.120 0.000 0.985 92 D HN 0.198 nan 8.370 nan 0.000 0.493 93 Q N 0.741 120.557 119.800 0.027 0.000 2.401 93 Q HA 0.335 4.594 4.340 -0.135 0.000 0.260 93 Q C -1.093 174.892 176.000 -0.024 0.000 1.034 93 Q CA -0.175 55.640 55.803 0.019 0.000 0.737 93 Q CB 1.009 29.773 28.738 0.043 0.000 1.227 93 Q HN 0.046 nan 8.270 nan 0.000 0.488 94 L N 2.441 123.643 121.223 -0.034 0.000 2.462 94 L HA 0.180 4.439 4.340 -0.135 0.000 0.272 94 L C 0.150 176.992 176.870 -0.047 0.000 1.166 94 L CA -0.021 54.758 54.840 -0.102 0.000 0.880 94 L CB 0.388 42.444 42.059 -0.004 0.000 1.142 94 L HN 0.575 nan 8.230 nan 0.000 0.473 95 D N 1.994 122.336 120.400 -0.096 0.000 2.317 95 D HA 0.058 4.617 4.640 -0.135 0.000 0.234 95 D C 0.717 177.099 176.300 0.136 0.000 1.112 95 D CA -0.510 53.536 54.000 0.078 0.000 0.840 95 D CB 1.149 42.046 40.800 0.162 0.000 1.078 95 D HN 0.515 nan 8.370 nan 0.000 0.486 96 D N 2.156 122.646 120.400 0.150 0.000 2.277 96 D HA -0.030 4.528 4.640 -0.135 0.000 0.208 96 D C 1.867 178.311 176.300 0.239 0.000 0.962 96 D CA 0.599 54.707 54.000 0.181 0.000 0.865 96 D CB -0.541 40.340 40.800 0.136 0.000 0.939 96 D HN 0.505 nan 8.370 nan 0.000 0.510 97 G N 0.477 109.419 108.800 0.236 0.000 2.404 97 G HA2 -0.245 3.634 3.960 -0.135 0.000 0.215 97 G HA3 -0.245 3.634 3.960 -0.135 0.000 0.215 97 G C 1.808 176.929 174.900 0.370 0.000 1.174 97 G CA 1.023 46.276 45.100 0.256 0.000 0.780 97 G HN 0.341 nan 8.290 nan 0.000 0.537 98 S N 1.155 117.089 115.700 0.390 0.000 2.356 98 S HA -0.026 4.363 4.470 -0.135 0.000 0.223 98 S C 2.814 177.570 174.600 0.260 0.000 1.032 98 S CA 1.240 59.716 58.200 0.460 0.000 1.005 98 S CB -0.469 63.062 63.200 0.552 0.000 0.867 98 S HN 0.581 nan 8.310 nan 0.000 0.449 99 A N 0.940 123.945 122.820 0.308 0.000 1.940 99 A HA -0.118 4.121 4.320 -0.135 0.000 0.219 99 A C 1.915 179.586 177.584 0.146 0.000 1.176 99 A CA 1.573 53.728 52.037 0.196 0.000 0.631 99 A CB -0.898 18.250 19.000 0.247 0.000 0.814 99 A HN 0.536 nan 8.150 nan 0.000 0.446 100 F N 0.893 120.899 119.950 0.094 0.000 2.134 100 F HA -0.165 4.292 4.527 -0.117 0.000 0.299 100 F C 2.157 178.023 175.800 0.110 0.000 1.097 100 F CA 2.199 60.265 58.000 0.109 0.000 1.264 100 F CB -0.161 38.927 39.000 0.146 0.000 1.001 100 F HN 0.347 nan 8.300 nan 0.000 0.479 101 E N 0.490 120.922 120.200 0.386 0.000 2.204 101 E HA -0.167 4.102 4.350 -0.135 0.000 0.194 101 E C 2.304 178.922 176.600 0.031 0.000 0.989 101 E CA 1.320 57.883 56.400 0.272 0.000 0.824 101 E CB -0.152 29.861 29.700 0.522 0.000 0.756 101 E HN 0.527 nan 8.360 nan 0.000 0.477 102 I N 0.761 121.174 120.570 -0.263 0.000 2.252 102 I HA -0.160 3.928 4.170 -0.135 0.000 0.245 102 I C 2.524 178.530 176.117 -0.185 0.000 1.102 102 I CA 1.151 62.205 61.300 -0.411 0.000 1.385 102 I CB -0.510 37.137 38.000 -0.588 0.000 1.064 102 I HN 0.169 nan 8.210 nan 0.000 0.414 103 G N 0.395 109.093 108.800 -0.171 0.000 2.402 103 G HA2 -0.279 3.600 3.960 -0.135 0.000 0.216 103 G HA3 -0.279 3.600 3.960 -0.135 0.000 0.216 103 G C 1.646 176.433 174.900 -0.189 0.000 1.162 103 G CA 0.320 45.311 45.100 -0.183 0.000 0.777 103 G HN 0.268 nan 8.290 nan 0.000 0.539 104 F N 1.013 120.751 119.950 -0.353 0.000 2.069 104 F HA -0.080 4.422 4.527 -0.043 0.000 0.298 104 F C 2.933 178.609 175.800 -0.207 0.000 1.113 104 F CA 1.800 59.606 58.000 -0.323 0.000 1.214 104 F CB -0.034 38.762 39.000 -0.341 0.000 0.978 104 F HN 0.031 nan 8.300 nan 0.000 0.474 105 M N -0.566 119.120 119.600 0.144 0.000 2.108 105 M HA -0.230 4.169 4.480 -0.135 0.000 0.261 105 M C 2.166 178.457 176.300 -0.014 0.000 1.066 105 M CA 1.410 56.764 55.300 0.090 0.000 1.107 105 M CB -0.440 32.240 32.600 0.133 0.000 1.356 105 M HN 0.023 nan 8.290 nan 0.000 0.406 106 R N 0.198 120.655 120.500 -0.071 0.000 2.115 106 R HA 0.023 4.282 4.340 -0.135 0.000 0.230 106 R C 2.182 178.336 176.300 -0.243 0.000 1.111 106 R CA 1.434 57.464 56.100 -0.118 0.000 0.976 106 R CB -1.134 29.096 30.300 -0.116 0.000 0.870 106 R HN 0.406 nan 8.270 nan 0.000 0.445 107 A N 0.566 123.212 122.820 -0.290 0.000 2.070 107 A HA -0.078 4.161 4.320 -0.135 0.000 0.220 107 A C 1.917 179.219 177.584 -0.470 0.000 1.159 107 A CA 1.140 52.938 52.037 -0.398 0.000 0.656 107 A CB -0.327 18.417 19.000 -0.428 0.000 0.800 107 A HN 0.214 nan 8.150 nan 0.000 0.453 108 M N -2.104 117.306 119.600 -0.316 0.000 2.494 108 M HA 0.135 4.533 4.480 -0.135 0.000 0.232 108 M C 0.173 176.436 176.300 -0.061 0.000 1.137 108 M CA 0.284 55.480 55.300 -0.174 0.000 1.012 108 M CB -0.203 32.368 32.600 -0.048 0.000 1.567 108 M HN 0.624 nan 8.290 nan 0.000 0.486 109 H N -1.354 117.696 119.070 -0.033 0.000 3.080 109 H HA -0.139 4.337 4.556 -0.132 0.000 0.254 109 H C -0.332 175.005 175.328 0.014 0.000 1.179 109 H CA 0.572 56.612 56.048 -0.013 0.000 1.144 109 H CB -1.560 28.194 29.762 -0.015 0.000 1.261 109 H HN 0.374 nan 8.280 nan 0.000 0.333 110 K N 2.239 122.696 120.400 0.095 0.000 2.218 110 K HA 0.209 4.447 4.320 -0.135 0.000 0.276 110 K C -2.209 174.460 176.600 0.115 0.000 1.022 110 K CA -1.532 54.820 56.287 0.108 0.000 0.946 110 K CB 0.720 33.282 32.500 0.103 0.000 1.000 110 K HN 0.044 nan 8.250 nan 0.000 0.468 111 P HA 0.057 nan 4.420 nan 0.000 0.271 111 P C -0.703 176.702 177.300 0.175 0.000 1.218 111 P CA -0.252 62.934 63.100 0.143 0.000 0.780 111 P CB 0.798 32.597 31.700 0.164 0.000 0.901 112 V N 4.228 124.234 119.914 0.153 0.000 2.525 112 V HA 0.263 4.302 4.120 -0.135 0.000 0.299 112 V C 0.173 176.362 176.094 0.158 0.000 1.034 112 V CA -0.673 61.749 62.300 0.203 0.000 0.863 112 V CB 1.872 33.784 31.823 0.149 0.000 0.999 112 V HN 0.384 nan 8.190 nan 0.000 0.423 113 I N 5.638 126.330 120.570 0.203 0.000 2.304 113 I HA 0.379 4.467 4.170 -0.135 0.000 0.291 113 I C -0.242 175.963 176.117 0.146 0.000 1.018 113 I CA -0.351 61.006 61.300 0.094 0.000 1.260 113 I CB 1.374 39.403 38.000 0.047 0.000 1.390 113 I HN 0.437 nan 8.210 nan 0.000 0.475 114 L N 8.260 129.508 121.223 0.043 0.000 2.295 114 L HA 0.506 4.764 4.340 -0.135 0.000 0.285 114 L C -0.469 176.395 176.870 -0.009 0.000 1.035 114 L CA -0.198 54.656 54.840 0.023 0.000 0.806 114 L CB 1.538 43.518 42.059 -0.131 0.000 1.214 114 L HN 0.310 nan 8.230 nan 0.000 0.426 115 V N 6.927 126.860 119.914 0.032 0.000 2.327 115 V HA 0.392 4.431 4.120 -0.135 0.000 0.272 115 V C -2.267 173.715 176.094 -0.186 0.000 1.019 115 V CA -1.158 61.069 62.300 -0.121 0.000 0.814 115 V CB 1.023 32.799 31.823 -0.078 0.000 1.040 115 V HN 0.687 nan 8.190 nan 0.000 0.440 116 P HA 0.441 nan 4.420 nan 0.000 0.279 116 P C -1.165 175.927 177.300 -0.347 0.000 1.239 116 P CA -0.162 62.896 63.100 -0.071 0.000 0.789 116 P CB 1.118 32.836 31.700 0.030 0.000 0.933 117 F N 0.591 120.580 119.950 0.065 0.000 2.540 117 F HA 0.502 4.947 4.527 -0.137 0.000 0.317 117 F C 0.507 176.350 175.800 0.071 0.000 1.104 117 F CA -0.069 57.944 58.000 0.022 0.000 0.913 117 F CB 2.462 41.441 39.000 -0.035 0.000 1.170 117 F HN 0.135 nan 8.300 nan 0.000 0.450 118 T N 0.717 115.424 114.554 0.255 0.000 2.933 118 T HA 0.483 4.752 4.350 -0.135 0.000 0.305 118 T C 0.350 175.154 174.700 0.173 0.000 1.092 118 T CA -0.437 61.796 62.100 0.222 0.000 1.008 118 T CB 1.755 70.749 68.868 0.210 0.000 1.102 118 T HN 0.678 nan 8.240 nan 0.000 0.469 119 E N 0.207 120.502 120.200 0.160 0.000 2.479 119 E HA 0.114 4.383 4.350 -0.135 0.000 0.193 119 E C -0.057 176.344 176.600 -0.331 0.000 1.049 119 E CA 0.422 56.776 56.400 -0.077 0.000 0.870 119 E CB -0.297 29.312 29.700 -0.153 0.000 0.944 119 E HN 0.791 nan 8.360 nan 0.000 0.492 120 H N -0.733 118.371 119.070 0.058 0.000 2.379 120 H HA 0.296 4.771 4.556 -0.136 0.000 0.229 120 H C -2.173 173.181 175.328 0.043 0.000 1.423 120 H CA -2.220 53.855 56.048 0.045 0.000 1.375 120 H CB 1.201 30.987 29.762 0.041 0.000 1.592 120 H HN 0.122 nan 8.280 nan 0.000 0.507 121 P HA -0.195 nan 4.420 nan 0.000 0.226 121 P C 1.389 178.722 177.300 0.054 0.000 1.146 121 P CA 1.084 64.226 63.100 0.069 0.000 0.773 121 P CB 0.476 32.202 31.700 0.042 0.000 0.772 122 E N -0.766 119.477 120.200 0.071 0.000 2.476 122 E HA 0.054 4.323 4.350 -0.135 0.000 0.199 122 E C 0.343 176.974 176.600 0.053 0.000 1.021 122 E CA 0.329 56.759 56.400 0.050 0.000 0.907 122 E CB -0.115 29.612 29.700 0.045 0.000 0.974 122 E HN 0.150 nan 8.360 nan 0.000 0.489 123 K N 1.671 122.119 120.400 0.081 0.000 2.120 123 K HA 0.106 4.345 4.320 -0.135 0.000 0.245 123 K C 0.196 176.816 176.600 0.033 0.000 1.024 123 K CA -0.371 55.949 56.287 0.054 0.000 0.906 123 K CB 0.549 33.078 32.500 0.047 0.000 1.051 123 K HN 0.173 nan 8.250 nan 0.000 0.491 124 E N 1.388 121.603 120.200 0.024 0.000 2.467 124 E HA -0.078 4.190 4.350 -0.135 0.000 0.264 124 E C -0.817 175.806 176.600 0.038 0.000 1.020 124 E CA 0.405 56.818 56.400 0.022 0.000 0.945 124 E CB 0.288 30.005 29.700 0.029 0.000 0.942 124 E HN 0.170 nan 8.360 nan 0.000 0.449 125 K N 3.177 123.575 120.400 -0.003 0.000 2.299 125 K HA 0.174 4.413 4.320 -0.135 0.000 0.268 125 K C -0.552 176.141 176.600 0.156 0.000 1.075 125 K CA -0.485 55.781 56.287 -0.034 0.000 0.936 125 K CB 0.734 32.974 32.500 -0.432 0.000 1.228 125 K HN 0.527 nan 8.250 nan 0.000 0.454 126 K N 2.486 123.095 120.400 0.347 0.000 2.426 126 K HA 0.628 4.867 4.320 -0.135 0.000 0.251 126 K C -0.933 175.912 176.600 0.408 0.000 0.941 126 K CA -0.948 55.572 56.287 0.388 0.000 0.808 126 K CB 2.463 35.182 32.500 0.364 0.000 1.265 126 K HN 0.328 nan 8.250 nan 0.000 0.432 127 M N 1.913 121.622 119.600 0.182 0.000 2.470 127 M HA 0.274 4.672 4.480 -0.135 0.000 0.285 127 M C -1.722 174.253 176.300 -0.542 0.000 1.213 127 M CA -0.710 54.529 55.300 -0.103 0.000 0.901 127 M CB 2.652 35.094 32.600 -0.264 0.000 1.718 127 M HN 0.905 nan 8.290 nan 0.000 0.469 128 N N 1.583 119.918 118.700 -0.608 0.000 2.492 128 N HA 0.097 4.756 4.740 -0.135 0.000 0.260 128 N C 0.712 175.986 175.510 -0.393 0.000 1.215 128 N CA -0.228 52.392 53.050 -0.716 0.000 0.923 128 N CB 0.918 39.218 38.487 -0.312 0.000 1.092 128 N HN 0.680 nan 8.380 nan 0.000 0.448 129 L N 4.193 125.222 121.223 -0.323 0.000 2.043 129 L HA -0.193 4.065 4.340 -0.135 0.000 0.212 129 L C 1.680 178.459 176.870 -0.151 0.000 1.075 129 L CA 1.783 56.512 54.840 -0.186 0.000 0.752 129 L CB -0.428 41.557 42.059 -0.123 0.000 0.891 129 L HN 0.745 nan 8.230 nan 0.000 0.432 130 M N -0.835 118.683 119.600 -0.137 0.000 2.108 130 M HA -0.186 4.213 4.480 -0.135 0.000 0.261 130 M C 2.278 178.490 176.300 -0.146 0.000 1.066 130 M CA 1.496 56.726 55.300 -0.116 0.000 1.107 130 M CB -1.315 31.233 32.600 -0.088 0.000 1.356 130 M HN 0.240 nan 8.290 nan 0.000 0.406 131 I N 0.438 120.902 120.570 -0.176 0.000 2.233 131 I HA -0.120 3.968 4.170 -0.135 0.000 0.243 131 I C 2.637 178.611 176.117 -0.238 0.000 1.093 131 I CA 1.340 62.498 61.300 -0.236 0.000 1.380 131 I CB -1.801 36.029 38.000 -0.283 0.000 1.067 131 I HN 0.177 nan 8.210 nan 0.000 0.413 132 A N -0.252 122.434 122.820 -0.224 0.000 2.024 132 A HA -0.237 4.001 4.320 -0.135 0.000 0.220 132 A C 2.243 179.745 177.584 -0.137 0.000 1.164 132 A CA 1.763 53.682 52.037 -0.198 0.000 0.643 132 A CB -0.412 18.482 19.000 -0.176 0.000 0.806 132 A HN 0.417 nan 8.150 nan 0.000 0.451 133 Q N -1.464 118.263 119.800 -0.121 0.000 2.392 133 Q HA 0.200 4.459 4.340 -0.135 0.000 0.219 133 Q C 1.867 177.817 176.000 -0.084 0.000 0.895 133 Q CA 1.017 56.768 55.803 -0.086 0.000 0.929 133 Q CB -0.292 28.403 28.738 -0.072 0.000 1.077 133 Q HN 0.481 nan 8.270 nan 0.000 0.532 134 G N 0.064 108.798 108.800 -0.110 0.000 2.403 134 G HA2 -0.020 3.859 3.960 -0.135 0.000 0.216 134 G HA3 -0.020 3.859 3.960 -0.135 0.000 0.216 134 G C 0.463 175.306 174.900 -0.095 0.000 1.154 134 G CA 0.716 45.752 45.100 -0.106 0.000 0.784 134 G HN 0.292 nan 8.290 nan 0.000 0.538 135 V N 0.033 119.876 119.914 -0.117 0.000 2.775 135 V HA 0.523 4.562 4.120 -0.135 0.000 0.299 135 V C 1.252 177.320 176.094 -0.043 0.000 1.062 135 V CA 0.714 62.962 62.300 -0.087 0.000 1.063 135 V CB 1.215 32.962 31.823 -0.128 0.000 0.994 135 V HN 0.242 nan 8.190 nan 0.000 0.483 136 T N 0.426 114.978 114.554 -0.003 0.000 3.037 136 T HA 0.230 4.499 4.350 -0.135 0.000 0.252 136 T C 0.699 175.414 174.700 0.025 0.000 1.073 136 T CA 0.624 62.736 62.100 0.020 0.000 1.091 136 T CB -0.081 68.817 68.868 0.051 0.000 0.935 136 T HN 0.823 nan 8.240 nan 0.000 0.488 137 T N 1.641 116.202 114.554 0.012 0.000 3.071 137 T HA 0.600 4.868 4.350 -0.135 0.000 0.311 137 T C -1.395 173.280 174.700 -0.043 0.000 1.042 137 T CA -0.602 61.497 62.100 -0.002 0.000 1.028 137 T CB 2.150 71.016 68.868 -0.003 0.000 1.068 137 T HN 0.360 nan 8.240 nan 0.000 0.451 138 I N 3.824 124.371 120.570 -0.038 0.000 2.441 138 I HA 0.662 4.751 4.170 -0.135 0.000 0.295 138 I C -1.357 174.731 176.117 -0.047 0.000 0.994 138 I CA -1.298 59.971 61.300 -0.051 0.000 1.144 138 I CB 0.826 38.802 38.000 -0.039 0.000 1.314 138 I HN 0.647 nan 8.210 nan 0.000 0.445 139 I N 6.447 126.976 120.570 -0.069 0.000 2.468 139 I HA 0.198 4.287 4.170 -0.135 0.000 0.284 139 I C -0.866 175.190 176.117 -0.103 0.000 1.038 139 I CA -0.587 60.674 61.300 -0.065 0.000 1.083 139 I CB 1.686 39.641 38.000 -0.074 0.000 1.223 139 I HN 0.544 nan 8.210 nan 0.000 0.443 140 D N 4.263 124.615 120.400 -0.079 0.000 2.458 140 D HA 0.106 4.664 4.640 -0.135 0.000 0.243 140 D C 1.349 177.479 176.300 -0.283 0.000 1.146 140 D CA 0.647 54.562 54.000 -0.141 0.000 0.877 140 D CB 1.474 42.241 40.800 -0.056 0.000 1.176 140 D HN 0.668 nan 8.370 nan 0.000 0.461 141 G N 3.517 111.925 108.800 -0.654 0.000 2.430 141 G HA2 -0.223 3.655 3.960 -0.135 0.000 0.216 141 G HA3 -0.223 3.655 3.960 -0.135 0.000 0.216 141 G C 1.357 175.951 174.900 -0.510 0.000 1.146 141 G CA 0.028 44.395 45.100 -1.221 0.000 0.793 141 G HN 0.530 nan 8.290 nan 0.000 0.537 142 N N 0.335 118.866 118.700 -0.282 0.000 2.188 142 N HA -0.095 4.564 4.740 -0.135 0.000 0.184 142 N C 2.134 177.670 175.510 0.044 0.000 1.018 142 N CA 1.839 54.883 53.050 -0.010 0.000 0.858 142 N CB 0.038 38.531 38.487 0.010 0.000 0.989 142 N HN 0.504 nan 8.380 nan 0.000 0.426 143 T N -3.416 111.146 114.554 0.013 0.000 3.043 143 T HA 0.298 4.567 4.350 -0.135 0.000 0.272 143 T C 0.719 175.455 174.700 0.061 0.000 0.990 143 T CA -0.250 61.877 62.100 0.044 0.000 0.897 143 T CB 0.420 69.303 68.868 0.024 0.000 1.111 143 T HN 0.046 nan 8.240 nan 0.000 0.529 144 E N -0.301 119.939 120.200 0.067 0.000 2.862 144 E HA 0.290 4.559 4.350 -0.135 0.000 0.204 144 E C 0.275 176.982 176.600 0.180 0.000 0.966 144 E CA -0.398 56.057 56.400 0.093 0.000 1.257 144 E CB 0.226 29.956 29.700 0.050 0.000 1.053 144 E HN 0.133 nan 8.360 nan 0.000 0.487 145 F N 2.937 122.898 119.950 0.019 0.000 2.106 145 F HA -0.279 4.166 4.527 -0.136 0.000 0.299 145 F C 1.711 177.556 175.800 0.074 0.000 1.082 145 F CA 1.964 60.005 58.000 0.068 0.000 1.244 145 F CB -0.122 38.975 39.000 0.161 0.000 0.997 145 F HN 0.086 nan 8.300 nan 0.000 0.486 146 E N -0.071 120.258 120.200 0.216 0.000 2.267 146 E HA -0.230 4.039 4.350 -0.135 0.000 0.197 146 E C 1.782 178.438 176.600 0.093 0.000 0.998 146 E CA 1.218 57.662 56.400 0.073 0.000 0.830 146 E CB -0.252 29.474 29.700 0.044 0.000 0.751 146 E HN 0.575 nan 8.360 nan 0.000 0.491 147 K N 0.680 121.154 120.400 0.124 0.000 2.504 147 K HA -0.029 4.210 4.320 -0.135 0.000 0.195 147 K C 1.868 178.560 176.600 0.152 0.000 1.036 147 K CA 0.465 56.822 56.287 0.117 0.000 0.984 147 K CB -0.059 32.505 32.500 0.106 0.000 0.788 147 K HN 0.146 nan 8.250 nan 0.000 0.488 148 L N 1.210 122.543 121.223 0.182 0.000 2.079 148 L HA -0.171 4.088 4.340 -0.135 0.000 0.210 148 L C 2.680 179.711 176.870 0.269 0.000 1.081 148 L CA 1.204 56.200 54.840 0.261 0.000 0.752 148 L CB -0.651 41.575 42.059 0.278 0.000 0.896 148 L HN 0.312 nan 8.230 nan 0.000 0.433 149 A N -0.625 122.286 122.820 0.152 0.000 2.070 149 A HA -0.190 4.049 4.320 -0.135 0.000 0.220 149 A C 1.742 179.403 177.584 0.129 0.000 1.159 149 A CA 1.835 53.940 52.037 0.114 0.000 0.656 149 A CB -0.229 18.799 19.000 0.046 0.000 0.800 149 A HN 0.438 nan 8.150 nan 0.000 0.453 150 D N -3.100 117.379 120.400 0.132 0.000 2.454 150 D HA 0.085 4.643 4.640 -0.135 0.000 0.219 150 D C 0.085 176.435 176.300 0.083 0.000 1.081 150 D CA -0.267 53.791 54.000 0.096 0.000 0.867 150 D CB -0.170 40.667 40.800 0.062 0.000 1.054 150 D HN 0.431 nan 8.370 nan 0.000 0.500 151 Y N 2.770 123.030 120.300 -0.066 0.000 2.904 151 Y HA -0.110 4.357 4.550 -0.138 0.000 0.336 151 Y C 0.663 176.393 175.900 -0.283 0.000 1.263 151 Y CA 0.070 58.018 58.100 -0.252 0.000 1.547 151 Y CB 0.293 38.449 38.460 -0.506 0.000 1.272 151 Y HN -0.232 nan 8.280 nan 0.000 0.596 152 N N 5.961 124.209 118.700 -0.754 0.000 2.663 152 N HA 0.005 4.664 4.740 -0.135 0.000 0.250 152 N C -0.297 174.939 175.510 -0.457 0.000 1.129 152 N CA 0.115 52.891 53.050 -0.455 0.000 0.995 152 N CB -0.701 37.569 38.487 -0.362 0.000 1.324 152 N HN 0.609 nan 8.380 nan 0.000 0.512 153 F N 0.878 120.828 119.950 0.000 0.000 2.771 153 F HA 0.079 4.523 4.527 -0.138 0.000 0.299 153 F C 1.789 177.625 175.800 0.060 0.000 1.177 153 F CA 0.179 58.256 58.000 0.128 0.000 1.450 153 F CB -0.010 39.104 39.000 0.190 0.000 1.114 153 F HN 0.455 nan 8.300 nan 0.000 0.587 154 N N 0.188 118.963 118.700 0.125 0.000 2.409 154 N HA -0.070 4.588 4.740 -0.135 0.000 0.179 154 N C 1.114 176.655 175.510 0.050 0.000 1.032 154 N CA 1.027 54.130 53.050 0.088 0.000 0.898 154 N CB 0.068 38.580 38.487 0.042 0.000 0.971 154 N HN 0.478 nan 8.380 nan 0.000 0.441 155 E N -1.036 119.159 120.200 -0.009 0.000 2.603 155 E HA 0.177 4.445 4.350 -0.135 0.000 0.224 155 E C -0.238 176.352 176.600 -0.017 0.000 0.896 155 E CA -0.087 56.300 56.400 -0.021 0.000 1.224 155 E CB 0.556 30.220 29.700 -0.061 0.000 1.206 155 E HN 0.051 nan 8.360 nan 0.000 0.576 156 C N 3.127 122.394 119.300 -0.055 0.000 3.112 156 C HA -0.095 4.284 4.460 -0.135 0.000 0.265 156 C C -2.239 172.808 174.990 0.094 0.000 1.283 156 C CA -0.862 58.218 59.018 0.102 0.000 2.378 156 C CB -2.303 25.615 27.740 0.298 0.000 1.500 156 C HN 0.292 nan 8.230 nan 0.000 0.483 157 P HA 0.201 nan 4.420 nan 0.000 0.264 157 P C 0.320 177.692 177.300 0.120 0.000 1.193 157 P CA 0.709 63.804 63.100 -0.008 0.000 0.763 157 P CB 0.542 32.177 31.700 -0.108 0.000 0.810 158 S N 2.664 118.410 115.700 0.077 0.000 2.579 158 S HA 0.191 4.580 4.470 -0.135 0.000 0.275 158 S C 0.484 175.124 174.600 0.067 0.000 1.345 158 S CA 0.158 58.403 58.200 0.075 0.000 1.031 158 S CB -0.142 63.085 63.200 0.045 0.000 0.892 158 S HN 0.514 nan 8.310 nan 0.000 0.529 159 N N 1.496 120.229 118.700 0.054 0.000 2.976 159 N HA 0.298 4.956 4.740 -0.135 0.000 0.220 159 N C -3.243 172.281 175.510 0.023 0.000 1.428 159 N CA -1.182 51.893 53.050 0.041 0.000 0.748 159 N CB 0.693 39.211 38.487 0.052 0.000 1.484 159 N HN 0.148 nan 8.380 nan 0.000 0.578 160 P HA -0.079 nan 4.420 nan 0.000 0.264 160 P C -0.338 176.968 177.300 0.011 0.000 1.179 160 P CA -0.029 63.075 63.100 0.006 0.000 0.763 160 P CB 0.564 32.270 31.700 0.008 0.000 0.806 161 V N 5.632 125.541 119.914 -0.008 0.000 2.585 161 V HA 0.112 4.151 4.120 -0.135 0.000 0.296 161 V C 0.962 177.092 176.094 0.060 0.000 1.035 161 V CA 0.648 62.953 62.300 0.007 0.000 1.084 161 V CB -0.467 31.307 31.823 -0.082 0.000 0.953 161 V HN 0.542 nan 8.190 nan 0.000 0.483 162 R N 2.811 123.389 120.500 0.130 0.000 2.707 162 R HA 0.611 4.870 4.340 -0.135 0.000 0.272 162 R C 0.629 177.019 176.300 0.149 0.000 1.011 162 R CA -0.402 55.766 56.100 0.114 0.000 0.893 162 R CB 1.885 32.221 30.300 0.060 0.000 1.233 162 R HN 0.877 nan 8.270 nan 0.000 0.464 163 G N 0.401 109.249 108.800 0.080 0.000 2.157 163 G HA2 -0.276 3.603 3.960 -0.135 0.000 0.239 163 G HA3 -0.276 3.603 3.960 -0.135 0.000 0.239 163 G C -0.773 174.053 174.900 -0.123 0.000 0.982 163 G CA -0.019 45.065 45.100 -0.028 0.000 0.650 163 G HN 0.459 nan 8.290 nan 0.000 0.527 164 Y N 0.576 120.881 120.300 0.007 0.000 2.364 164 Y HA 0.566 5.037 4.550 -0.133 0.000 0.340 164 Y C 1.092 177.004 175.900 0.020 0.000 0.975 164 Y CA -0.221 57.889 58.100 0.017 0.000 1.089 164 Y CB 1.915 40.379 38.460 0.006 0.000 1.192 164 Y HN 0.300 nan 8.280 nan 0.000 0.454 165 G N 3.798 112.709 108.800 0.185 0.000 2.441 165 G HA2 0.347 4.226 3.960 -0.135 0.000 0.243 165 G HA3 0.347 4.226 3.960 -0.135 0.000 0.243 165 G C -0.566 174.424 174.900 0.149 0.000 1.281 165 G CA -0.372 44.815 45.100 0.145 0.000 0.854 165 G HN 0.431 nan 8.290 nan 0.000 0.560 166 I N 2.153 122.777 120.570 0.090 0.000 2.377 166 I HA 0.390 4.478 4.170 -0.135 0.000 0.293 166 I C -0.189 175.964 176.117 0.060 0.000 0.987 166 I CA -0.800 60.503 61.300 0.004 0.000 1.185 166 I CB 0.858 38.848 38.000 -0.018 0.000 1.341 166 I HN 0.657 nan 8.210 nan 0.000 0.455 167 Y N 0.000 120.321 120.300 0.034 0.000 2.660 167 Y HA 0.000 4.470 4.550 -0.134 0.000 0.201 167 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 167 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758