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 2d6m_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMALFSAQS PYINPIIPFT GPIQGGLQEG LQVTLQGTTK SFAQRFVVNF DATA SEQUENCE QNSFNGNDIA FHFNPRFEEG GYVVCNTKQN GQWGPEERKM QMPFQKGMPF DATA SEQUENCE ELCFLVQRSE FKVMVNKKFF VQYQHRVPYH LVDTIAVSGC LKLSFITFQT DATA SEQUENCE Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 -1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 0 S N -1.214 114.489 115.700 0.006 0.000 2.561 0 S HA 0.179 4.644 4.470 -0.008 0.000 0.225 0 S C 0.995 175.599 174.600 0.008 0.000 0.977 0 S CA 1.297 59.501 58.200 0.007 0.000 0.926 0 S CB -0.615 62.593 63.200 0.013 0.000 0.769 0 S HN 1.202 nan 8.310 nan 0.000 0.533 1 M N -0.046 119.556 119.600 0.005 0.000 2.446 1 M HA 0.823 5.298 4.480 -0.008 0.000 0.294 1 M C -0.777 175.510 176.300 -0.021 0.000 1.158 1 M CA -1.002 54.303 55.300 0.009 0.000 0.899 1 M CB 1.858 34.475 32.600 0.029 0.000 1.687 1 M HN -0.044 nan 8.290 nan 0.000 0.455 2 A N 4.231 127.033 122.820 -0.031 0.000 2.520 2 A HA 0.588 4.904 4.320 -0.008 0.000 0.245 2 A C -0.725 176.749 177.584 -0.183 0.000 1.072 2 A CA -0.086 51.863 52.037 -0.147 0.000 0.761 2 A CB -0.041 18.884 19.000 -0.125 0.000 1.004 2 A HN 0.875 nan 8.150 nan 0.000 0.499 3 L N 1.821 122.839 121.223 -0.341 0.000 2.362 3 L HA 0.659 4.994 4.340 -0.008 0.000 0.271 3 L C -1.111 175.478 176.870 -0.469 0.000 1.002 3 L CA -0.377 54.328 54.840 -0.225 0.000 0.818 3 L CB 1.907 43.911 42.059 -0.091 0.000 1.298 3 L HN 0.691 nan 8.230 nan 0.000 0.420 4 F N -0.200 119.765 119.950 0.026 0.000 2.532 4 F HA 0.373 4.896 4.527 -0.008 0.000 0.321 4 F C 0.526 176.345 175.800 0.032 0.000 1.089 4 F CA -0.817 57.196 58.000 0.021 0.000 0.926 4 F CB 2.203 41.216 39.000 0.022 0.000 1.168 4 F HN 0.410 nan 8.300 nan 0.000 0.459 5 S N 1.021 116.832 115.700 0.186 0.000 2.549 5 S HA 0.428 4.894 4.470 -0.008 0.000 0.286 5 S C 0.511 175.202 174.600 0.152 0.000 1.314 5 S CA -0.088 58.192 58.200 0.134 0.000 1.062 5 S CB 1.338 64.586 63.200 0.080 0.000 0.865 5 S HN 0.857 nan 8.310 nan 0.000 0.498 6 A N 2.197 125.113 122.820 0.160 0.000 2.108 6 A HA 0.345 4.660 4.320 -0.008 0.000 0.206 6 A C 0.737 178.362 177.584 0.069 0.000 1.212 6 A CA 0.152 52.267 52.037 0.129 0.000 0.843 6 A CB 0.001 19.099 19.000 0.164 0.000 0.902 6 A HN 0.914 nan 8.150 nan 0.000 0.477 7 Q N -0.359 119.484 119.800 0.072 0.000 2.353 7 Q HA 0.468 4.804 4.340 -0.008 0.000 0.275 7 Q C -1.208 174.803 176.000 0.019 0.000 1.029 7 Q CA -0.530 55.241 55.803 -0.053 0.000 0.848 7 Q CB 1.598 30.137 28.738 -0.331 0.000 1.390 7 Q HN 0.173 nan 8.270 nan 0.000 0.401 8 S N 3.463 119.136 115.700 -0.045 0.000 2.559 8 S HA 0.154 4.619 4.470 -0.008 0.000 0.282 8 S C -2.219 172.366 174.600 -0.024 0.000 1.336 8 S CA -0.449 57.730 58.200 -0.035 0.000 1.037 8 S CB 0.264 63.427 63.200 -0.061 0.000 0.853 8 S HN 0.457 nan 8.310 nan 0.000 0.523 9 P HA 0.173 nan 4.420 nan 0.000 0.274 9 P C -1.280 175.983 177.300 -0.062 0.000 1.237 9 P CA -0.259 62.838 63.100 -0.006 0.000 0.793 9 P CB 0.270 31.922 31.700 -0.081 0.000 0.977 10 Y N 1.020 121.428 120.300 0.180 0.000 2.425 10 Y HA 0.336 4.881 4.550 -0.008 0.000 0.347 10 Y C 0.908 176.810 175.900 0.002 0.000 0.976 10 Y CA -0.544 57.591 58.100 0.057 0.000 1.190 10 Y CB 0.317 38.721 38.460 -0.093 0.000 1.136 10 Y HN 0.071 nan 8.280 nan 0.000 0.517 11 I N 3.646 124.311 120.570 0.157 0.000 2.353 11 I HA 0.154 4.320 4.170 -0.008 0.000 0.293 11 I C -0.001 176.149 176.117 0.054 0.000 0.992 11 I CA -0.735 60.634 61.300 0.115 0.000 1.268 11 I CB 0.962 39.013 38.000 0.086 0.000 1.387 11 I HN 0.720 nan 8.210 nan 0.000 0.478 12 N N 4.143 122.856 118.700 0.021 0.000 2.699 12 N HA -0.149 4.587 4.740 -0.008 0.000 0.256 12 N C -2.405 173.063 175.510 -0.070 0.000 0.993 12 N CA -0.217 52.812 53.050 -0.035 0.000 0.759 12 N CB -1.062 37.417 38.487 -0.014 0.000 0.906 12 N HN 0.450 nan 8.380 nan 0.000 0.541 13 P HA 0.078 nan 4.420 nan 0.000 0.271 13 P C 0.163 177.383 177.300 -0.134 0.000 1.216 13 P CA 0.192 63.121 63.100 -0.286 0.000 0.771 13 P CB 0.786 31.944 31.700 -0.904 0.000 0.864 14 I N 3.726 124.298 120.570 0.002 0.000 2.416 14 I HA 0.119 4.285 4.170 -0.008 0.000 0.288 14 I C 0.845 177.006 176.117 0.073 0.000 1.051 14 I CA -0.538 60.781 61.300 0.031 0.000 1.375 14 I CB 0.353 38.383 38.000 0.049 0.000 1.407 14 I HN 0.116 nan 8.210 nan 0.000 0.516 15 I N 8.270 128.858 120.570 0.031 0.000 2.395 15 I HA 0.249 4.415 4.170 -0.008 0.000 0.289 15 I C -1.633 174.508 176.117 0.040 0.000 1.023 15 I CA -2.332 58.995 61.300 0.045 0.000 1.350 15 I CB 0.097 38.099 38.000 0.003 0.000 1.409 15 I HN 0.388 nan 8.210 nan 0.000 0.507 16 P HA 0.262 nan 4.420 nan 0.000 0.276 16 P C -1.056 176.305 177.300 0.101 0.000 1.230 16 P CA -0.139 62.999 63.100 0.064 0.000 0.776 16 P CB 0.823 32.545 31.700 0.036 0.000 0.888 17 F N 2.068 121.983 119.950 -0.057 0.000 2.495 17 F HA 0.554 5.076 4.527 -0.008 0.000 0.327 17 F C -0.770 174.974 175.800 -0.095 0.000 1.103 17 F CA -0.090 57.856 58.000 -0.090 0.000 0.949 17 F CB 2.055 40.985 39.000 -0.116 0.000 1.142 17 F HN 0.207 nan 8.300 nan 0.000 0.457 18 T N 3.892 117.845 114.554 -1.002 0.000 2.921 18 T HA 0.764 5.110 4.350 -0.008 0.000 0.297 18 T C -0.587 173.392 174.700 -1.200 0.000 1.013 18 T CA -0.733 60.863 62.100 -0.841 0.000 0.990 18 T CB 1.439 70.094 68.868 -0.355 0.000 1.023 18 T HN 1.011 nan 8.240 nan 0.000 0.447 19 G N 2.832 111.096 108.800 -0.893 0.000 2.646 19 G HA2 0.722 4.678 3.960 -0.008 0.000 0.291 19 G HA3 0.722 4.678 3.960 -0.008 0.000 0.291 19 G C -3.341 171.531 174.900 -0.047 0.000 1.445 19 G CA -1.277 43.505 45.100 -0.530 0.000 0.814 19 G HN 0.444 nan 8.290 nan 0.000 0.495 20 P HA 0.313 nan 4.420 nan 0.000 0.271 20 P C -0.319 177.082 177.300 0.170 0.000 1.218 20 P CA -0.103 63.074 63.100 0.129 0.000 0.780 20 P CB 1.258 33.018 31.700 0.099 0.000 0.901 21 I N 2.752 123.384 120.570 0.105 0.000 2.310 21 I HA 0.147 4.313 4.170 -0.008 0.000 0.287 21 I C 0.851 176.947 176.117 -0.035 0.000 1.073 21 I CA -0.406 60.899 61.300 0.007 0.000 1.216 21 I CB 0.111 38.227 38.000 0.194 0.000 1.415 21 I HN 0.191 nan 8.210 nan 0.000 0.480 22 Q N 4.689 124.416 119.800 -0.121 0.000 2.255 22 Q HA 0.196 4.531 4.340 -0.008 0.000 0.280 22 Q C 1.272 177.259 176.000 -0.022 0.000 1.068 22 Q CA 0.829 56.595 55.803 -0.061 0.000 0.911 22 Q CB 0.607 29.291 28.738 -0.089 0.000 1.157 22 Q HN 0.982 nan 8.270 nan 0.000 0.380 23 G N 2.101 110.905 108.800 0.006 0.000 2.179 23 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.260 23 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.260 23 G C 0.445 175.363 174.900 0.030 0.000 0.977 23 G CA -0.082 45.045 45.100 0.045 0.000 0.641 23 G HN 1.379 nan 8.290 nan 0.000 0.533 24 G N -1.224 107.566 108.800 -0.016 0.000 2.712 24 G HA2 0.129 4.085 3.960 -0.008 0.000 0.686 24 G HA3 0.129 4.085 3.960 -0.008 0.000 0.686 24 G C -0.050 174.925 174.900 0.125 0.000 1.321 24 G CA -0.321 44.734 45.100 -0.075 0.000 0.813 24 G HN 1.251 nan 8.290 nan 0.000 0.599 25 L N 1.166 122.516 121.223 0.213 0.000 2.514 25 L HA 0.235 4.570 4.340 -0.008 0.000 0.280 25 L C 0.763 177.883 176.870 0.417 0.000 1.223 25 L CA 0.211 55.232 54.840 0.302 0.000 0.864 25 L CB 0.374 42.624 42.059 0.319 0.000 1.118 25 L HN 0.587 nan 8.230 nan 0.000 0.494 26 Q N 2.121 122.063 119.800 0.237 0.000 2.423 26 Q HA 0.269 4.605 4.340 -0.008 0.000 0.278 26 Q C -0.855 175.134 176.000 -0.019 0.000 1.097 26 Q CA -0.774 55.172 55.803 0.239 0.000 0.809 26 Q CB 2.144 30.993 28.738 0.186 0.000 1.391 26 Q HN 0.495 nan 8.270 nan 0.000 0.428 27 E N -0.138 120.073 120.200 0.020 0.000 2.465 27 E HA 0.155 4.501 4.350 -0.008 0.000 0.260 27 E C 0.560 177.145 176.600 -0.024 0.000 0.980 27 E CA 1.293 57.645 56.400 -0.081 0.000 0.927 27 E CB 0.098 29.831 29.700 0.056 0.000 0.934 27 E HN 0.820 nan 8.360 nan 0.000 0.459 28 G N 3.369 112.145 108.800 -0.040 0.000 2.199 28 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.254 28 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.254 28 G C 0.039 174.972 174.900 0.055 0.000 0.982 28 G CA 0.216 45.328 45.100 0.020 0.000 0.632 28 G HN 0.526 nan 8.290 nan 0.000 0.529 29 L N 1.246 122.500 121.223 0.053 0.000 2.453 29 L HA 0.560 4.896 4.340 -0.008 0.000 0.272 29 L C 0.393 177.350 176.870 0.143 0.000 1.182 29 L CA 0.387 55.302 54.840 0.124 0.000 0.858 29 L CB 0.755 42.910 42.059 0.159 0.000 1.120 29 L HN 0.345 nan 8.230 nan 0.000 0.474 30 Q N 4.221 124.127 119.800 0.176 0.000 2.327 30 Q HA 0.456 4.791 4.340 -0.008 0.000 0.270 30 Q C -1.360 174.760 176.000 0.199 0.000 1.022 30 Q CA -0.756 55.154 55.803 0.179 0.000 0.773 30 Q CB 2.259 31.077 28.738 0.133 0.000 1.251 30 Q HN 0.471 nan 8.270 nan 0.000 0.457 31 V N 2.855 122.926 119.914 0.261 0.000 2.333 31 V HA 0.344 4.460 4.120 -0.008 0.000 0.274 31 V C -0.113 176.124 176.094 0.238 0.000 1.028 31 V CA -0.315 62.111 62.300 0.211 0.000 0.851 31 V CB 1.421 33.503 31.823 0.432 0.000 1.000 31 V HN 0.718 nan 8.190 nan 0.000 0.456 32 T N 6.602 121.211 114.554 0.090 0.000 2.797 32 T HA 0.661 5.006 4.350 -0.008 0.000 0.279 32 T C -0.566 174.222 174.700 0.146 0.000 0.991 32 T CA -0.392 61.796 62.100 0.146 0.000 0.979 32 T CB 1.353 70.311 68.868 0.151 0.000 0.943 32 T HN 0.221 nan 8.240 nan 0.000 0.444 33 L N 3.545 124.864 121.223 0.161 0.000 2.287 33 L HA 0.529 4.865 4.340 -0.008 0.000 0.287 33 L C -0.011 176.823 176.870 -0.060 0.000 1.022 33 L CA -0.423 54.474 54.840 0.096 0.000 0.814 33 L CB 1.577 43.778 42.059 0.237 0.000 1.217 33 L HN 0.530 nan 8.230 nan 0.000 0.420 34 Q N 1.901 121.433 119.800 -0.447 0.000 2.325 34 Q HA 0.780 5.116 4.340 -0.008 0.000 0.262 34 Q C -0.308 175.169 176.000 -0.872 0.000 0.968 34 Q CA -0.127 55.210 55.803 -0.776 0.000 0.877 34 Q CB 1.735 29.616 28.738 -1.428 0.000 1.253 34 Q HN 0.770 nan 8.270 nan 0.000 0.448 35 G N 1.167 109.249 108.800 -1.196 0.000 2.634 35 G HA2 0.618 4.574 3.960 -0.008 0.000 0.309 35 G HA3 0.618 4.574 3.960 -0.008 0.000 0.309 35 G C -1.410 172.804 174.900 -1.144 0.000 1.299 35 G CA -0.613 43.795 45.100 -1.152 0.000 0.798 35 G HN 0.468 nan 8.290 nan 0.000 0.490 36 T N 0.645 114.812 114.554 -0.645 0.000 2.921 36 T HA 0.566 4.912 4.350 -0.008 0.000 0.297 36 T C -0.417 174.295 174.700 0.021 0.000 1.013 36 T CA -0.339 61.617 62.100 -0.239 0.000 0.990 36 T CB 1.622 70.384 68.868 -0.178 0.000 1.023 36 T HN 0.522 nan 8.240 nan 0.000 0.447 37 T N 4.092 118.769 114.554 0.206 0.000 2.870 37 T HA 0.208 4.553 4.350 -0.008 0.000 0.300 37 T C 0.676 175.355 174.700 -0.036 0.000 0.989 37 T CA -0.336 61.826 62.100 0.103 0.000 1.139 37 T CB 0.330 69.308 68.868 0.183 0.000 0.920 37 T HN 0.371 nan 8.240 nan 0.000 0.537 38 K N 1.958 122.311 120.400 -0.079 0.000 2.440 38 K HA 0.079 4.394 4.320 -0.008 0.000 0.270 38 K C 1.405 177.908 176.600 -0.163 0.000 0.980 38 K CA -0.273 55.962 56.287 -0.087 0.000 0.953 38 K CB 0.324 32.796 32.500 -0.047 0.000 0.925 38 K HN 0.461 nan 8.250 nan 0.000 0.497 39 S N 0.968 116.581 115.700 -0.145 0.000 2.402 39 S HA -0.046 4.419 4.470 -0.008 0.000 0.229 39 S C 0.022 174.215 174.600 -0.679 0.000 1.021 39 S CA 1.077 59.063 58.200 -0.357 0.000 0.974 39 S CB -0.026 63.006 63.200 -0.281 0.000 0.800 39 S HN 0.355 nan 8.310 nan 0.000 0.484 40 F N 0.944 120.819 119.950 -0.126 0.000 2.434 40 F HA 0.661 5.183 4.527 -0.008 0.000 0.355 40 F C 0.029 175.726 175.800 -0.173 0.000 1.115 40 F CA -0.934 56.985 58.000 -0.136 0.000 1.010 40 F CB 1.070 40.022 39.000 -0.080 0.000 1.234 40 F HN -0.069 nan 8.300 nan 0.000 0.439 41 A N 2.894 125.588 122.820 -0.210 0.000 2.355 41 A HA 0.670 4.985 4.320 -0.008 0.000 0.317 41 A C 0.205 177.688 177.584 -0.170 0.000 1.094 41 A CA -0.428 51.432 52.037 -0.295 0.000 0.764 41 A CB 1.748 20.293 19.000 -0.759 0.000 1.230 41 A HN 0.687 nan 8.150 nan 0.000 0.448 42 Q N 0.674 120.500 119.800 0.043 0.000 2.499 42 Q HA 0.227 4.562 4.340 -0.008 0.000 0.213 42 Q C -0.011 176.134 176.000 0.242 0.000 0.929 42 Q CA 0.892 56.781 55.803 0.143 0.000 0.904 42 Q CB 0.496 29.281 28.738 0.078 0.000 1.052 42 Q HN 0.791 nan 8.270 nan 0.000 0.589 43 R N -0.360 120.241 120.500 0.169 0.000 2.680 43 R HA 0.478 4.814 4.340 -0.008 0.000 0.269 43 R C -1.266 175.104 176.300 0.117 0.000 1.026 43 R CA -0.543 55.586 56.100 0.049 0.000 0.889 43 R CB 1.831 32.090 30.300 -0.068 0.000 1.241 43 R HN 0.009 nan 8.270 nan 0.000 0.463 44 F N -1.471 118.426 119.950 -0.088 0.000 2.629 44 F HA 0.847 5.371 4.527 -0.005 0.000 0.316 44 F C -1.448 174.243 175.800 -0.182 0.000 1.081 44 F CA -1.206 56.724 58.000 -0.116 0.000 0.954 44 F CB 1.344 40.275 39.000 -0.115 0.000 1.337 44 F HN 0.126 nan 8.300 nan 0.000 0.474 45 V N 2.162 122.183 119.914 0.180 0.000 2.638 45 V HA 0.627 4.742 4.120 -0.008 0.000 0.306 45 V C -1.107 175.044 176.094 0.096 0.000 1.052 45 V CA -0.814 61.489 62.300 0.006 0.000 0.885 45 V CB 1.871 33.715 31.823 0.035 0.000 0.999 45 V HN 0.804 nan 8.190 nan 0.000 0.424 46 V N 4.387 124.317 119.914 0.026 0.000 2.409 46 V HA 0.470 4.586 4.120 -0.008 0.000 0.291 46 V C -0.261 175.668 176.094 -0.275 0.000 1.020 46 V CA -0.659 61.578 62.300 -0.104 0.000 0.848 46 V CB 1.640 33.429 31.823 -0.057 0.000 0.990 46 V HN 0.940 nan 8.190 nan 0.000 0.430 47 N N 3.910 122.440 118.700 -0.285 0.000 2.392 47 N HA 0.608 5.344 4.740 -0.008 0.000 0.283 47 N C -1.445 173.821 175.510 -0.408 0.000 1.003 47 N CA -0.537 52.403 53.050 -0.183 0.000 0.892 47 N CB 1.753 40.253 38.487 0.021 0.000 1.193 47 N HN 0.499 nan 8.380 nan 0.000 0.487 48 F N 2.361 122.264 119.950 -0.078 0.000 2.361 48 F HA 0.274 4.796 4.527 -0.008 0.000 0.364 48 F C 0.548 176.413 175.800 0.107 0.000 1.120 48 F CA -0.542 57.475 58.000 0.028 0.000 1.102 48 F CB 0.931 39.961 39.000 0.050 0.000 1.183 48 F HN 0.365 nan 8.300 nan 0.000 0.476 49 Q N 1.546 121.460 119.800 0.191 0.000 2.495 49 Q HA 0.461 4.797 4.340 -0.008 0.000 0.287 49 Q C -1.560 174.495 176.000 0.091 0.000 1.078 49 Q CA -1.276 54.599 55.803 0.121 0.000 0.793 49 Q CB 2.141 30.901 28.738 0.037 0.000 1.459 49 Q HN 0.375 nan 8.270 nan 0.000 0.422 50 N N 1.445 120.170 118.700 0.042 0.000 2.485 50 N HA 0.260 4.995 4.740 -0.008 0.000 0.243 50 N C -1.254 174.226 175.510 -0.050 0.000 0.987 50 N CA 1.223 54.280 53.050 0.011 0.000 0.940 50 N CB 0.532 39.024 38.487 0.007 0.000 1.122 50 N HN 0.931 nan 8.380 nan 0.000 0.509 51 S N 2.576 118.258 115.700 -0.030 0.000 3.960 51 S HA -0.223 4.242 4.470 -0.008 0.000 0.671 51 S C 0.800 175.349 174.600 -0.085 0.000 1.405 51 S CA 0.308 58.477 58.200 -0.052 0.000 1.519 51 S CB -1.525 61.571 63.200 -0.174 0.000 0.362 51 S HN 0.598 nan 8.310 nan 0.000 1.244 52 F N 1.208 121.136 119.950 -0.037 0.000 2.365 52 F HA 0.204 4.727 4.527 -0.007 0.000 0.300 52 F C 1.911 177.683 175.800 -0.047 0.000 1.090 52 F CA 0.990 58.959 58.000 -0.052 0.000 1.408 52 F CB -0.725 38.243 39.000 -0.054 0.000 1.060 52 F HN 0.517 nan 8.300 nan 0.000 0.534 53 N N 1.264 119.399 118.700 -0.941 0.000 2.120 53 N HA -0.097 4.639 4.740 -0.008 0.000 0.188 53 N C 2.021 177.359 175.510 -0.287 0.000 1.024 53 N CA 1.864 54.490 53.050 -0.707 0.000 0.852 53 N CB -0.683 37.391 38.487 -0.689 0.000 1.003 53 N HN 0.592 nan 8.380 nan 0.000 0.424 54 G N 0.579 109.243 108.800 -0.225 0.000 2.176 54 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.253 54 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.253 54 G C 0.854 175.635 174.900 -0.197 0.000 0.979 54 G CA 0.447 45.456 45.100 -0.152 0.000 0.641 54 G HN 0.293 nan 8.290 nan 0.000 0.530 55 N N 0.986 119.557 118.700 -0.216 0.000 2.354 55 N HA 0.068 4.804 4.740 -0.008 0.000 0.179 55 N C -0.041 175.338 175.510 -0.219 0.000 1.021 55 N CA 1.089 54.004 53.050 -0.224 0.000 0.887 55 N CB 0.150 38.523 38.487 -0.190 0.000 0.974 55 N HN 0.535 nan 8.380 nan 0.000 0.437 56 D N 0.625 120.925 120.400 -0.165 0.000 2.440 56 D HA 0.308 4.943 4.640 -0.008 0.000 0.252 56 D C -0.381 175.893 176.300 -0.042 0.000 1.180 56 D CA -0.153 53.786 54.000 -0.102 0.000 0.894 56 D CB 1.583 42.343 40.800 -0.066 0.000 1.111 56 D HN -0.003 nan 8.370 nan 0.000 0.544 57 I N 1.983 122.536 120.570 -0.028 0.000 2.390 57 I HA 0.210 4.376 4.170 -0.008 0.000 0.283 57 I C 1.408 177.661 176.117 0.226 0.000 1.016 57 I CA -0.469 60.886 61.300 0.091 0.000 1.151 57 I CB 1.893 39.934 38.000 0.068 0.000 1.293 57 I HN 0.320 nan 8.210 nan 0.000 0.458 58 A N 6.782 129.786 122.820 0.307 0.000 1.902 58 A HA -0.089 4.226 4.320 -0.008 0.000 0.217 58 A C 0.585 178.519 177.584 0.582 0.000 1.181 58 A CA 1.654 53.951 52.037 0.433 0.000 0.623 58 A CB 0.104 19.402 19.000 0.496 0.000 0.818 58 A HN 0.547 nan 8.150 nan 0.000 0.443 59 F N -0.440 119.674 119.950 0.272 0.000 2.730 59 F HA 0.489 5.010 4.527 -0.009 0.000 0.335 59 F C -1.123 174.753 175.800 0.126 0.000 1.212 59 F CA -1.963 56.064 58.000 0.046 0.000 1.016 59 F CB 0.783 39.532 39.000 -0.419 0.000 1.290 59 F HN 0.255 nan 8.300 nan 0.000 0.495 60 H N 6.416 125.567 119.070 0.136 0.000 2.504 60 H HA 0.509 5.061 4.556 -0.008 0.000 0.322 60 H C -1.936 173.270 175.328 -0.202 0.000 1.055 60 H CA -0.566 55.479 56.048 -0.005 0.000 1.231 60 H CB 1.009 30.937 29.762 0.277 0.000 1.417 60 H HN 0.475 nan 8.280 nan 0.000 0.472 61 F N 5.676 125.148 119.950 -0.797 0.000 2.427 61 F HA 0.360 4.883 4.527 -0.007 0.000 0.348 61 F C -1.140 174.275 175.800 -0.642 0.000 1.125 61 F CA -0.768 56.846 58.000 -0.643 0.000 0.989 61 F CB 0.955 39.645 39.000 -0.517 0.000 1.165 61 F HN 0.656 nan 8.300 nan 0.000 0.442 62 N N 7.606 125.683 118.700 -1.038 0.000 2.690 62 N HA 0.429 5.164 4.740 -0.008 0.000 0.255 62 N C -3.196 171.751 175.510 -0.938 0.000 1.195 62 N CA -2.199 50.313 53.050 -0.897 0.000 0.790 62 N CB 1.465 39.502 38.487 -0.750 0.000 1.216 62 N HN 0.123 nan 8.380 nan 0.000 0.528 63 P HA 0.183 nan 4.420 nan 0.000 0.268 63 P C -0.870 175.846 177.300 -0.973 0.000 1.204 63 P CA 0.224 62.647 63.100 -1.129 0.000 0.768 63 P CB 0.518 31.329 31.700 -1.481 0.000 0.842 64 R N 2.942 122.864 120.500 -0.963 0.000 2.483 64 R HA 0.340 4.676 4.340 -0.008 0.000 0.303 64 R C -0.611 175.298 176.300 -0.651 0.000 0.987 64 R CA -0.529 55.128 56.100 -0.738 0.000 0.881 64 R CB 0.881 30.644 30.300 -0.894 0.000 1.177 64 R HN 0.397 nan 8.270 nan 0.000 0.451 65 F N 2.314 122.133 119.950 -0.218 0.000 2.705 65 F HA 0.184 4.708 4.527 -0.006 0.000 0.355 65 F C 0.290 176.064 175.800 -0.043 0.000 1.172 65 F CA 0.123 58.062 58.000 -0.101 0.000 1.332 65 F CB 0.070 39.033 39.000 -0.062 0.000 1.621 65 F HN 0.308 nan 8.300 nan 0.000 0.605 66 E N -0.761 119.465 120.200 0.044 0.000 2.367 66 E HA 0.331 4.676 4.350 -0.008 0.000 0.273 66 E C -0.254 176.467 176.600 0.201 0.000 0.903 66 E CA -1.059 55.411 56.400 0.117 0.000 0.764 66 E CB 1.474 31.237 29.700 0.106 0.000 1.252 66 E HN 0.227 nan 8.360 nan 0.000 0.446 67 E N 0.355 120.642 120.200 0.146 0.000 2.360 67 E HA -0.318 4.027 4.350 -0.008 0.000 0.238 67 E C 0.595 177.248 176.600 0.089 0.000 1.186 67 E CA 0.565 57.024 56.400 0.099 0.000 0.719 67 E CB -1.460 28.272 29.700 0.054 0.000 1.236 67 E HN 1.006 nan 8.360 nan 0.000 0.386 68 G N -1.430 107.424 108.800 0.090 0.000 2.234 68 G HA2 -0.105 3.851 3.960 -0.008 0.000 0.235 68 G HA3 -0.105 3.851 3.960 -0.008 0.000 0.235 68 G C 0.592 175.540 174.900 0.080 0.000 0.997 68 G CA 0.232 45.375 45.100 0.071 0.000 0.623 68 G HN 1.520 nan 8.290 nan 0.000 0.514 69 G N -1.029 107.837 108.800 0.109 0.000 3.225 69 G HA2 0.554 4.510 3.960 -0.008 0.000 0.686 69 G HA3 0.554 4.510 3.960 -0.008 0.000 0.686 69 G C -0.490 174.463 174.900 0.088 0.000 1.105 69 G CA 0.220 45.323 45.100 0.005 0.000 0.831 69 G HN 2.254 nan 8.290 nan 0.000 0.578 70 Y N -1.606 118.567 120.300 -0.211 0.000 2.713 70 Y HA 0.773 5.323 4.550 -0.001 0.000 0.335 70 Y C -0.907 174.849 175.900 -0.239 0.000 1.222 70 Y CA -1.654 56.351 58.100 -0.159 0.000 1.061 70 Y CB 1.148 39.541 38.460 -0.112 0.000 1.314 70 Y HN 0.845 nan 8.280 nan 0.000 0.453 71 V N 2.471 122.319 119.914 -0.110 0.000 2.483 71 V HA 0.503 4.618 4.120 -0.008 0.000 0.297 71 V C -0.736 175.236 176.094 -0.203 0.000 1.027 71 V CA -0.875 61.226 62.300 -0.330 0.000 0.855 71 V CB 1.509 33.216 31.823 -0.193 0.000 0.995 71 V HN 0.719 nan 8.190 nan 0.000 0.424 72 V N 3.719 123.436 119.914 -0.330 0.000 2.465 72 V HA 0.357 4.472 4.120 -0.008 0.000 0.279 72 V C 0.033 176.018 176.094 -0.182 0.000 1.045 72 V CA -0.254 61.951 62.300 -0.159 0.000 0.938 72 V CB 1.378 33.107 31.823 -0.156 0.000 0.986 72 V HN 0.994 nan 8.190 nan 0.000 0.467 73 C N 5.273 124.582 119.300 0.015 0.000 2.382 73 C HA 0.769 5.224 4.460 -0.008 0.000 0.327 73 C C 0.259 175.369 174.990 0.200 0.000 1.250 73 C CA -0.511 58.569 59.018 0.102 0.000 1.707 73 C CB 0.916 28.791 27.740 0.226 0.000 2.272 73 C HN 0.965 nan 8.230 nan 0.000 0.506 74 N N 0.071 118.911 118.700 0.233 0.000 3.106 74 N HA 0.566 5.301 4.740 -0.008 0.000 0.253 74 N C -1.504 174.353 175.510 0.578 0.000 1.506 74 N CA -0.205 53.104 53.050 0.431 0.000 0.876 74 N CB 2.203 40.857 38.487 0.280 0.000 1.452 74 N HN 0.604 nan 8.380 nan 0.000 0.542 75 T N 0.777 115.708 114.554 0.629 0.000 2.876 75 T HA 0.460 4.805 4.350 -0.008 0.000 0.289 75 T C -0.858 174.071 174.700 0.382 0.000 1.014 75 T CA -0.566 61.845 62.100 0.519 0.000 0.986 75 T CB 1.635 70.778 68.868 0.458 0.000 1.021 75 T HN 0.323 nan 8.240 nan 0.000 0.458 76 K N 2.143 122.584 120.400 0.068 0.000 2.323 76 K HA 0.452 4.767 4.320 -0.008 0.000 0.259 76 K C -1.007 175.498 176.600 -0.158 0.000 0.947 76 K CA -0.581 55.509 56.287 -0.328 0.000 0.819 76 K CB 1.122 33.055 32.500 -0.945 0.000 1.109 76 K HN 0.563 nan 8.250 nan 0.000 0.429 77 Q N 2.578 122.300 119.800 -0.129 0.000 2.310 77 Q HA 0.242 4.578 4.340 -0.008 0.000 0.270 77 Q C -0.887 175.050 176.000 -0.105 0.000 1.025 77 Q CA -0.638 55.122 55.803 -0.072 0.000 0.772 77 Q CB 1.494 30.228 28.738 -0.007 0.000 1.253 77 Q HN 0.749 nan 8.270 nan 0.000 0.450 78 N N 1.552 120.189 118.700 -0.105 0.000 2.721 78 N HA -0.291 4.444 4.740 -0.008 0.000 0.249 78 N C 0.565 175.994 175.510 -0.134 0.000 1.072 78 N CA 0.480 53.470 53.050 -0.101 0.000 0.710 78 N CB -0.937 37.511 38.487 -0.063 0.000 0.993 78 N HN 1.104 nan 8.380 nan 0.000 0.547 79 G N -1.889 106.787 108.800 -0.207 0.000 2.179 79 G HA2 -0.341 3.615 3.960 -0.008 0.000 0.260 79 G HA3 -0.341 3.615 3.960 -0.008 0.000 0.260 79 G C -0.303 174.414 174.900 -0.306 0.000 0.977 79 G CA 0.412 45.359 45.100 -0.256 0.000 0.641 79 G HN 0.384 nan 8.290 nan 0.000 0.533 80 Q N -0.449 119.201 119.800 -0.250 0.000 2.307 80 Q HA 0.518 4.853 4.340 -0.008 0.000 0.262 80 Q C -0.253 175.651 176.000 -0.161 0.000 0.961 80 Q CA -0.734 54.971 55.803 -0.164 0.000 0.882 80 Q CB 0.972 29.682 28.738 -0.047 0.000 1.264 80 Q HN 0.466 nan 8.270 nan 0.000 0.446 81 W N 1.144 122.445 121.300 0.001 0.000 2.218 81 W HA 0.440 5.097 4.660 -0.004 0.000 0.326 81 W C 1.180 177.723 176.519 0.040 0.000 1.276 81 W CA -0.286 57.066 57.345 0.011 0.000 1.210 81 W CB 0.833 30.287 29.460 -0.010 0.000 1.143 81 W HN 0.724 nan 8.180 nan 0.000 0.563 82 G N 2.517 111.547 108.800 0.383 0.000 2.531 82 G HA2 0.470 4.426 3.960 -0.008 0.000 0.281 82 G HA3 0.470 4.426 3.960 -0.008 0.000 0.281 82 G C -2.473 172.559 174.900 0.220 0.000 1.382 82 G CA -1.200 44.050 45.100 0.250 0.000 1.045 82 G HN 0.251 nan 8.290 nan 0.000 0.533 83 P HA 0.182 nan 4.420 nan 0.000 0.276 83 P C -0.431 176.957 177.300 0.148 0.000 1.243 83 P CA 0.106 63.282 63.100 0.126 0.000 0.768 83 P CB 1.092 32.849 31.700 0.095 0.000 0.856 84 E N 2.224 122.490 120.200 0.109 0.000 2.383 84 E HA 0.113 4.459 4.350 -0.008 0.000 0.264 84 E C -0.118 176.555 176.600 0.122 0.000 1.050 84 E CA -0.110 56.357 56.400 0.112 0.000 0.896 84 E CB 0.648 30.375 29.700 0.045 0.000 0.982 84 E HN 0.434 nan 8.360 nan 0.000 0.424 85 E N 2.408 122.709 120.200 0.168 0.000 2.114 85 E HA 0.237 4.582 4.350 -0.008 0.000 0.266 85 E C -0.778 175.887 176.600 0.109 0.000 0.896 85 E CA -0.391 56.098 56.400 0.148 0.000 0.750 85 E CB 1.289 31.134 29.700 0.242 0.000 1.121 85 E HN 0.143 nan 8.360 nan 0.000 0.413 86 R N 2.647 123.187 120.500 0.067 0.000 2.265 86 R HA 0.249 4.584 4.340 -0.008 0.000 0.328 86 R C -0.383 175.938 176.300 0.035 0.000 0.969 86 R CA -0.851 55.294 56.100 0.075 0.000 0.832 86 R CB 1.109 31.440 30.300 0.051 0.000 1.139 86 R HN 0.113 nan 8.270 nan 0.000 0.457 87 K N 3.399 123.815 120.400 0.027 0.000 2.253 87 K HA 0.193 4.509 4.320 -0.008 0.000 0.277 87 K C -0.082 176.555 176.600 0.062 0.000 1.053 87 K CA -0.204 56.062 56.287 -0.034 0.000 0.892 87 K CB 0.780 33.140 32.500 -0.233 0.000 1.102 87 K HN 0.376 nan 8.250 nan 0.000 0.469 88 M N 4.277 123.897 119.600 0.033 0.000 3.654 88 M HA 0.227 4.702 4.480 -0.008 0.000 0.212 88 M C -0.723 175.619 176.300 0.070 0.000 1.354 88 M CA 0.328 55.657 55.300 0.049 0.000 1.564 88 M CB -0.962 31.626 32.600 -0.020 0.000 1.056 88 M HN 0.649 nan 8.290 nan 0.000 0.608 89 Q N 1.562 121.437 119.800 0.125 0.000 2.426 89 Q HA 0.562 4.898 4.340 -0.008 0.000 0.278 89 Q C -1.811 174.254 176.000 0.108 0.000 1.007 89 Q CA -0.642 55.239 55.803 0.131 0.000 0.850 89 Q CB 2.821 31.677 28.738 0.196 0.000 1.427 89 Q HN 0.371 nan 8.270 nan 0.000 0.391 90 M N 5.107 124.704 119.600 -0.006 0.000 2.018 90 M HA 0.433 4.909 4.480 -0.008 0.000 0.311 90 M C -2.309 173.869 176.300 -0.204 0.000 0.928 90 M CA -1.993 53.220 55.300 -0.145 0.000 0.911 90 M CB 1.388 33.895 32.600 -0.156 0.000 1.447 90 M HN 0.433 nan 8.290 nan 0.000 0.407 91 P HA 0.126 nan 4.420 nan 0.000 0.249 91 P C -0.652 176.257 177.300 -0.651 0.000 1.229 91 P CA 0.438 63.153 63.100 -0.642 0.000 0.788 91 P CB -0.036 30.960 31.700 -1.172 0.000 1.072 92 F N 0.506 120.358 119.950 -0.164 0.000 2.425 92 F HA 0.435 4.957 4.527 -0.008 0.000 0.331 92 F C 0.954 176.850 175.800 0.160 0.000 1.085 92 F CA -0.560 57.457 58.000 0.028 0.000 1.028 92 F CB 1.131 40.201 39.000 0.117 0.000 1.177 92 F HN -0.285 nan 8.300 nan 0.000 0.487 93 Q N 1.737 121.728 119.800 0.319 0.000 2.337 93 Q HA 0.348 4.683 4.340 -0.008 0.000 0.266 93 Q C -0.940 175.129 176.000 0.116 0.000 1.023 93 Q CA -1.193 54.728 55.803 0.197 0.000 0.829 93 Q CB 2.402 31.195 28.738 0.093 0.000 1.306 93 Q HN 0.482 nan 8.270 nan 0.000 0.449 94 K N 0.561 120.940 120.400 -0.034 0.000 2.484 94 K HA 0.094 4.410 4.320 -0.008 0.000 0.280 94 K C 0.915 177.419 176.600 -0.160 0.000 1.013 94 K CA 1.044 57.196 56.287 -0.225 0.000 1.029 94 K CB 0.138 32.414 32.500 -0.375 0.000 0.902 94 K HN 0.955 nan 8.250 nan 0.000 0.481 95 G N 2.144 110.853 108.800 -0.152 0.000 2.189 95 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.267 95 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.267 95 G C -0.011 174.857 174.900 -0.053 0.000 0.975 95 G CA 0.116 45.148 45.100 -0.114 0.000 0.644 95 G HN 0.389 nan 8.290 nan 0.000 0.537 96 M N 0.123 119.724 119.600 0.002 0.000 2.508 96 M HA 0.450 4.925 4.480 -0.008 0.000 0.327 96 M C -2.471 173.869 176.300 0.066 0.000 1.160 96 M CA -2.722 52.595 55.300 0.029 0.000 0.980 96 M CB 1.145 33.776 32.600 0.052 0.000 1.693 96 M HN -0.179 nan 8.290 nan 0.000 0.452 97 P HA 0.265 nan 4.420 nan 0.000 0.269 97 P C -1.197 176.139 177.300 0.060 0.000 1.215 97 P CA 0.057 63.108 63.100 -0.082 0.000 0.780 97 P CB 0.277 31.906 31.700 -0.117 0.000 0.898 98 F N -1.832 118.114 119.950 -0.007 0.000 2.645 98 F HA 0.669 5.193 4.527 -0.006 0.000 0.310 98 F C -0.936 174.853 175.800 -0.019 0.000 1.102 98 F CA -1.436 56.590 58.000 0.043 0.000 0.952 98 F CB 1.608 40.764 39.000 0.260 0.000 1.326 98 F HN 0.217 nan 8.300 nan 0.000 0.456 99 E N 2.054 122.413 120.200 0.265 0.000 2.199 99 E HA 0.583 4.928 4.350 -0.008 0.000 0.265 99 E C -2.204 174.562 176.600 0.278 0.000 0.882 99 E CA -1.030 55.473 56.400 0.170 0.000 0.759 99 E CB 2.047 31.778 29.700 0.052 0.000 1.148 99 E HN 0.795 nan 8.360 nan 0.000 0.412 100 L N 6.019 127.419 121.223 0.295 0.000 2.372 100 L HA 0.487 4.822 4.340 -0.008 0.000 0.274 100 L C -1.740 175.074 176.870 -0.093 0.000 0.988 100 L CA -0.593 54.297 54.840 0.084 0.000 0.833 100 L CB 1.328 43.495 42.059 0.181 0.000 1.236 100 L HN 0.684 nan 8.230 nan 0.000 0.410 101 C N 5.659 124.819 119.300 -0.233 0.000 2.345 101 C HA 0.680 5.136 4.460 -0.008 0.000 0.323 101 C C -0.779 174.044 174.990 -0.278 0.000 1.276 101 C CA -0.655 58.287 59.018 -0.126 0.000 1.543 101 C CB -0.079 27.659 27.740 -0.004 0.000 2.211 101 C HN 0.709 nan 8.230 nan 0.000 0.493 102 F N 6.270 126.286 119.950 0.110 0.000 2.388 102 F HA 0.548 5.071 4.527 -0.008 0.000 0.358 102 F C 0.023 175.921 175.800 0.164 0.000 1.122 102 F CA -0.665 57.420 58.000 0.142 0.000 1.056 102 F CB 1.259 40.326 39.000 0.112 0.000 1.155 102 F HN 0.390 nan 8.300 nan 0.000 0.461 103 L N 5.325 126.738 121.223 0.316 0.000 2.272 103 L HA 0.605 4.941 4.340 -0.008 0.000 0.289 103 L C -0.867 176.098 176.870 0.158 0.000 1.032 103 L CA -0.649 54.315 54.840 0.206 0.000 0.810 103 L CB 1.270 43.419 42.059 0.150 0.000 1.205 103 L HN 0.328 nan 8.230 nan 0.000 0.422 104 V N 6.267 126.193 119.914 0.020 0.000 2.389 104 V HA 0.371 4.486 4.120 -0.008 0.000 0.264 104 V C 0.301 176.260 176.094 -0.225 0.000 1.049 104 V CA -0.370 61.776 62.300 -0.257 0.000 0.932 104 V CB 0.485 32.044 31.823 -0.440 0.000 1.011 104 V HN 0.833 nan 8.190 nan 0.000 0.475 105 Q N 3.180 122.876 119.800 -0.173 0.000 2.333 105 Q HA 0.482 4.818 4.340 -0.008 0.000 0.266 105 Q C 1.043 177.059 176.000 0.026 0.000 1.053 105 Q CA -0.933 54.831 55.803 -0.065 0.000 0.890 105 Q CB 1.945 30.672 28.738 -0.018 0.000 1.337 105 Q HN 0.530 nan 8.270 nan 0.000 0.474 106 R N 0.430 120.975 120.500 0.075 0.000 2.096 106 R HA -0.150 4.186 4.340 -0.008 0.000 0.235 106 R C 1.828 178.290 176.300 0.271 0.000 1.127 106 R CA 2.208 58.412 56.100 0.174 0.000 0.968 106 R CB 0.005 30.368 30.300 0.106 0.000 0.861 106 R HN 0.690 nan 8.270 nan 0.000 0.440 107 S N -1.020 114.783 115.700 0.172 0.000 2.512 107 S HA 0.045 4.511 4.470 -0.008 0.000 0.216 107 S C -0.044 174.511 174.600 -0.075 0.000 1.006 107 S CA -0.353 57.931 58.200 0.140 0.000 0.915 107 S CB 0.325 63.551 63.200 0.043 0.000 0.824 107 S HN 0.501 nan 8.310 nan 0.000 0.497 108 E N -0.449 119.563 120.200 -0.313 0.000 2.407 108 E HA 0.448 4.793 4.350 -0.008 0.000 0.279 108 E C -1.717 174.551 176.600 -0.553 0.000 1.012 108 E CA -1.046 55.005 56.400 -0.583 0.000 0.800 108 E CB 0.211 29.799 29.700 -0.188 0.000 1.276 108 E HN 0.123 nan 8.360 nan 0.000 0.452 109 F N 1.104 120.812 119.950 -0.402 0.000 2.384 109 F HA 0.390 4.912 4.527 -0.008 0.000 0.338 109 F C 0.709 176.531 175.800 0.036 0.000 1.103 109 F CA -0.266 57.686 58.000 -0.081 0.000 1.157 109 F CB 1.212 40.185 39.000 -0.045 0.000 1.167 109 F HN 0.129 nan 8.300 nan 0.000 0.529 110 K N 2.242 122.828 120.400 0.310 0.000 2.244 110 K HA 0.629 4.945 4.320 -0.008 0.000 0.260 110 K C -1.398 175.352 176.600 0.250 0.000 0.951 110 K CA -0.791 55.687 56.287 0.318 0.000 0.826 110 K CB 2.284 34.973 32.500 0.315 0.000 1.108 110 K HN 0.310 nan 8.250 nan 0.000 0.433 111 V N 4.636 124.619 119.914 0.115 0.000 2.409 111 V HA 0.370 4.486 4.120 -0.008 0.000 0.291 111 V C -0.376 175.644 176.094 -0.124 0.000 1.020 111 V CA -0.874 61.379 62.300 -0.078 0.000 0.848 111 V CB 1.435 33.209 31.823 -0.081 0.000 0.990 111 V HN 0.691 nan 8.190 nan 0.000 0.430 112 M N 5.149 124.676 119.600 -0.122 0.000 2.336 112 M HA 0.601 5.076 4.480 -0.008 0.000 0.342 112 M C -0.706 175.513 176.300 -0.134 0.000 1.128 112 M CA -0.762 54.504 55.300 -0.058 0.000 1.016 112 M CB 1.509 34.115 32.600 0.011 0.000 1.665 112 M HN 0.317 nan 8.290 nan 0.000 0.445 113 V N 4.139 123.971 119.914 -0.137 0.000 2.444 113 V HA 0.356 4.471 4.120 -0.008 0.000 0.294 113 V C 0.138 176.143 176.094 -0.149 0.000 1.022 113 V CA -0.751 61.406 62.300 -0.239 0.000 0.850 113 V CB 1.581 33.042 31.823 -0.603 0.000 0.992 113 V HN 0.951 nan 8.190 nan 0.000 0.426 114 N N 4.080 122.740 118.700 -0.066 0.000 2.721 114 N HA -0.210 4.526 4.740 -0.008 0.000 0.249 114 N C 0.594 176.096 175.510 -0.013 0.000 1.072 114 N CA 1.242 54.277 53.050 -0.026 0.000 0.710 114 N CB -0.890 37.569 38.487 -0.048 0.000 0.993 114 N HN 0.993 nan 8.380 nan 0.000 0.547 115 K N -2.967 117.433 120.400 0.000 0.000 3.446 115 K HA -0.234 4.082 4.320 -0.008 0.000 0.312 115 K C -0.470 176.155 176.600 0.041 0.000 1.329 115 K CA 1.329 57.630 56.287 0.023 0.000 0.935 115 K CB -0.821 31.694 32.500 0.024 0.000 1.281 115 K HN 0.456 nan 8.250 nan 0.000 0.457 116 K N 0.621 121.043 120.400 0.036 0.000 2.270 116 K HA 0.321 4.636 4.320 -0.008 0.000 0.255 116 K C -0.326 176.351 176.600 0.128 0.000 0.936 116 K CA -0.911 55.426 56.287 0.084 0.000 0.809 116 K CB 1.096 33.632 32.500 0.060 0.000 1.131 116 K HN 0.021 nan 8.250 nan 0.000 0.427 117 F N 3.074 123.054 119.950 0.049 0.000 2.608 117 F HA -0.060 4.460 4.527 -0.010 0.000 0.380 117 F C 0.353 176.234 175.800 0.135 0.000 1.083 117 F CA 0.260 58.302 58.000 0.071 0.000 1.266 117 F CB 0.278 39.303 39.000 0.041 0.000 1.076 117 F HN 0.611 nan 8.300 nan 0.000 0.574 118 F N 5.865 125.305 119.950 -0.850 0.000 2.536 118 F HA 0.466 4.988 4.527 -0.009 0.000 0.278 118 F C -0.570 174.760 175.800 -0.782 0.000 0.945 118 F CA 0.617 58.258 58.000 -0.599 0.000 1.244 118 F CB 0.094 38.900 39.000 -0.324 0.000 1.118 118 F HN 0.255 nan 8.300 nan 0.000 0.725 119 V N 1.212 120.471 119.914 -1.093 0.000 3.087 119 V HA 0.436 4.552 4.120 -0.008 0.000 0.306 119 V C -1.851 174.076 176.094 -0.280 0.000 1.187 119 V CA -0.568 61.314 62.300 -0.698 0.000 0.999 119 V CB 2.163 33.730 31.823 -0.426 0.000 1.049 119 V HN 0.397 nan 8.190 nan 0.000 0.431 120 Q N 3.578 123.439 119.800 0.102 0.000 2.301 120 Q HA 0.676 5.012 4.340 -0.008 0.000 0.267 120 Q C -1.485 174.629 176.000 0.189 0.000 1.035 120 Q CA -0.495 55.454 55.803 0.242 0.000 0.856 120 Q CB 1.837 30.743 28.738 0.280 0.000 1.337 120 Q HN 0.733 nan 8.270 nan 0.000 0.450 121 Y N 1.072 121.344 120.300 -0.046 0.000 2.315 121 Y HA 0.279 4.824 4.550 -0.009 0.000 0.324 121 Y C -1.280 174.510 175.900 -0.183 0.000 1.062 121 Y CA -0.772 57.226 58.100 -0.171 0.000 1.159 121 Y CB 1.740 39.870 38.460 -0.550 0.000 1.145 121 Y HN 0.622 nan 8.280 nan 0.000 0.442 122 Q N 4.621 124.125 119.800 -0.494 0.000 2.337 122 Q HA 0.076 4.411 4.340 -0.008 0.000 0.270 122 Q C -0.259 175.506 176.000 -0.391 0.000 1.002 122 Q CA 0.268 55.837 55.803 -0.391 0.000 0.888 122 Q CB 0.304 28.884 28.738 -0.264 0.000 1.222 122 Q HN 0.630 nan 8.270 nan 0.000 0.400 123 H N 2.941 121.982 119.070 -0.048 0.000 3.004 123 H HA 0.017 4.569 4.556 -0.006 0.000 0.316 123 H C 0.885 176.228 175.328 0.026 0.000 1.014 123 H CA 0.588 56.676 56.048 0.067 0.000 1.454 123 H CB 0.555 30.371 29.762 0.091 0.000 1.472 123 H HN 0.463 nan 8.280 nan 0.000 0.571 124 R N 1.966 122.591 120.500 0.209 0.000 2.237 124 R HA 0.126 4.461 4.340 -0.008 0.000 0.195 124 R C 0.485 176.873 176.300 0.147 0.000 0.956 124 R CA 0.318 56.500 56.100 0.137 0.000 1.029 124 R CB 0.750 31.137 30.300 0.145 0.000 0.972 124 R HN 0.403 nan 8.270 nan 0.000 0.493 125 V N -2.015 118.015 119.914 0.192 0.000 3.130 125 V HA 0.558 4.673 4.120 -0.008 0.000 0.310 125 V C -2.887 173.255 176.094 0.080 0.000 1.158 125 V CA -3.169 59.205 62.300 0.124 0.000 1.029 125 V CB 2.039 33.941 31.823 0.133 0.000 1.057 125 V HN -0.179 nan 8.190 nan 0.000 0.436 126 P HA 0.201 nan 4.420 nan 0.000 0.267 126 P C -0.174 177.030 177.300 -0.160 0.000 1.205 126 P CA 0.142 63.129 63.100 -0.187 0.000 0.765 126 P CB -0.026 31.570 31.700 -0.172 0.000 0.828 127 Y N 0.734 120.932 120.300 -0.170 0.000 2.439 127 Y HA -0.107 4.438 4.550 -0.008 0.000 0.292 127 Y C 2.010 177.933 175.900 0.039 0.000 1.130 127 Y CA 0.970 59.017 58.100 -0.088 0.000 1.254 127 Y CB -1.287 36.950 38.460 -0.371 0.000 1.000 127 Y HN 0.512 nan 8.280 nan 0.000 0.554 128 H N 1.136 120.050 119.070 -0.261 0.000 2.521 128 H HA 0.015 4.567 4.556 -0.008 0.000 0.286 128 H C 1.339 176.687 175.328 0.034 0.000 1.034 128 H CA 0.992 57.019 56.048 -0.036 0.000 1.278 128 H CB 0.142 29.808 29.762 -0.160 0.000 1.386 128 H HN 0.477 nan 8.280 nan 0.000 0.567 129 L N 0.768 121.971 121.223 -0.033 0.000 2.478 129 L HA 0.013 4.348 4.340 -0.008 0.000 0.223 129 L C 0.666 177.541 176.870 0.008 0.000 1.140 129 L CA -0.075 54.742 54.840 -0.038 0.000 0.842 129 L CB 0.218 42.282 42.059 0.009 0.000 0.953 129 L HN -0.050 nan 8.230 nan 0.000 0.452 130 V N 2.263 122.233 119.914 0.092 0.000 2.421 130 V HA -0.027 4.088 4.120 -0.008 0.000 0.271 130 V C 0.425 176.590 176.094 0.118 0.000 1.031 130 V CA 0.316 62.718 62.300 0.172 0.000 1.032 130 V CB 0.611 32.639 31.823 0.343 0.000 1.009 130 V HN 0.395 nan 8.190 nan 0.000 0.477 131 D N 1.747 122.199 120.400 0.087 0.000 2.513 131 D HA 0.127 4.762 4.640 -0.008 0.000 0.222 131 D C 0.224 176.579 176.300 0.091 0.000 1.210 131 D CA -0.142 53.897 54.000 0.065 0.000 0.825 131 D CB 0.696 41.505 40.800 0.014 0.000 1.037 131 D HN 0.446 nan 8.370 nan 0.000 0.506 132 T N 0.795 115.418 114.554 0.115 0.000 2.971 132 T HA 0.450 4.795 4.350 -0.008 0.000 0.304 132 T C -0.925 173.813 174.700 0.064 0.000 1.038 132 T CA -0.614 61.530 62.100 0.075 0.000 1.007 132 T CB 2.091 70.978 68.868 0.032 0.000 1.055 132 T HN 0.146 nan 8.240 nan 0.000 0.451 133 I N 2.517 123.108 120.570 0.035 0.000 2.441 133 I HA 0.795 4.960 4.170 -0.008 0.000 0.295 133 I C -0.811 175.231 176.117 -0.125 0.000 0.994 133 I CA -0.780 60.458 61.300 -0.103 0.000 1.144 133 I CB 0.941 38.934 38.000 -0.013 0.000 1.314 133 I HN 0.776 nan 8.210 nan 0.000 0.445 134 A N 7.175 129.896 122.820 -0.164 0.000 2.359 134 A HA 0.737 5.053 4.320 -0.008 0.000 0.303 134 A C -1.553 176.002 177.584 -0.047 0.000 1.066 134 A CA -0.450 51.527 52.037 -0.099 0.000 0.730 134 A CB 1.531 20.486 19.000 -0.074 0.000 1.211 134 A HN 0.444 nan 8.150 nan 0.000 0.439 135 V N 2.424 122.367 119.914 0.049 0.000 2.540 135 V HA 0.791 4.907 4.120 -0.008 0.000 0.302 135 V C 0.084 176.222 176.094 0.073 0.000 1.035 135 V CA -0.105 62.235 62.300 0.066 0.000 0.873 135 V CB 1.583 33.463 31.823 0.095 0.000 0.992 135 V HN 1.245 nan 8.190 nan 0.000 0.428 136 S N 2.496 118.240 115.700 0.074 0.000 2.638 136 S HA 1.022 5.488 4.470 -0.008 0.000 0.274 136 S C -0.116 174.541 174.600 0.095 0.000 1.157 136 S CA -0.007 58.236 58.200 0.071 0.000 0.826 136 S CB 2.068 65.308 63.200 0.066 0.000 1.139 136 S HN 2.220 nan 8.310 nan 0.000 0.474 137 G N -0.431 108.416 108.800 0.077 0.000 2.416 137 G HA2 -0.117 3.839 3.960 -0.008 0.000 0.203 137 G HA3 -0.117 3.839 3.960 -0.008 0.000 0.203 137 G C -0.336 174.609 174.900 0.075 0.000 1.227 137 G CA -0.416 44.746 45.100 0.103 0.000 1.041 137 G HN 1.609 nan 8.290 nan 0.000 0.546 138 C N 1.857 121.230 119.300 0.122 0.000 2.865 138 C HA 0.622 5.078 4.460 -0.008 0.000 0.545 138 C C 0.736 175.719 174.990 -0.012 0.000 1.154 138 C CA 0.486 59.539 59.018 0.058 0.000 1.375 138 C CB -2.900 24.877 27.740 0.062 0.000 1.627 138 C HN 0.858 nan 8.230 nan 0.000 0.623 139 L N -0.611 120.556 121.223 -0.092 0.000 2.600 139 L HA 0.780 5.116 4.340 -0.008 0.000 0.257 139 L C -1.247 175.548 176.870 -0.126 0.000 1.048 139 L CA -0.872 53.865 54.840 -0.171 0.000 0.869 139 L CB 1.871 43.663 42.059 -0.445 0.000 1.482 139 L HN 0.276 nan 8.230 nan 0.000 0.408 140 K N 1.209 121.525 120.400 -0.140 0.000 2.395 140 K HA 0.818 5.133 4.320 -0.008 0.000 0.247 140 K C -1.731 174.739 176.600 -0.217 0.000 0.973 140 K CA -0.929 55.271 56.287 -0.146 0.000 0.828 140 K CB 2.714 35.139 32.500 -0.125 0.000 1.272 140 K HN 0.670 nan 8.250 nan 0.000 0.439 141 L N 1.736 122.833 121.223 -0.210 0.000 2.365 141 L HA 0.266 4.601 4.340 -0.008 0.000 0.273 141 L C 1.031 177.749 176.870 -0.254 0.000 1.000 141 L CA -0.699 53.975 54.840 -0.276 0.000 0.819 141 L CB 2.245 44.167 42.059 -0.228 0.000 1.284 141 L HN 1.066 nan 8.230 nan 0.000 0.418 142 S N 1.955 117.446 115.700 -0.350 0.000 2.425 142 S HA 0.154 4.619 4.470 -0.008 0.000 0.225 142 S C 0.141 174.681 174.600 -0.099 0.000 1.024 142 S CA 0.225 58.272 58.200 -0.255 0.000 0.951 142 S CB 0.030 63.045 63.200 -0.308 0.000 0.796 142 S HN 0.516 nan 8.310 nan 0.000 0.498 143 F N -1.140 118.732 119.950 -0.131 0.000 2.770 143 F HA 0.719 5.242 4.527 -0.007 0.000 0.313 143 F C -1.874 173.861 175.800 -0.109 0.000 1.154 143 F CA -2.190 55.749 58.000 -0.102 0.000 0.923 143 F CB 0.684 39.640 39.000 -0.074 0.000 1.301 143 F HN -0.104 nan 8.300 nan 0.000 0.449 144 I N 2.012 122.744 120.570 0.270 0.000 2.447 144 I HA 0.535 4.701 4.170 -0.008 0.000 0.287 144 I C -0.571 175.526 176.117 -0.032 0.000 1.023 144 I CA -0.679 60.683 61.300 0.104 0.000 1.083 144 I CB 2.377 40.406 38.000 0.048 0.000 1.245 144 I HN 0.855 nan 8.210 nan 0.000 0.434 145 T N 1.952 116.437 114.554 -0.115 0.000 2.940 145 T HA 0.705 5.050 4.350 -0.008 0.000 0.288 145 T C -0.729 173.685 174.700 -0.477 0.000 1.033 145 T CA -0.631 61.330 62.100 -0.232 0.000 1.033 145 T CB 1.550 70.335 68.868 -0.138 0.000 1.079 145 T HN 0.173 nan 8.240 nan 0.000 0.496 146 F N 0.798 120.794 119.950 0.077 0.000 2.499 146 F HA 0.546 5.069 4.527 -0.007 0.000 0.333 146 F C 0.410 176.260 175.800 0.083 0.000 1.138 146 F CA -0.717 57.347 58.000 0.107 0.000 0.945 146 F CB 2.023 41.078 39.000 0.092 0.000 1.181 146 F HN 0.542 nan 8.300 nan 0.000 0.435 147 Q N 1.003 120.935 119.800 0.220 0.000 2.456 147 Q HA 0.708 5.043 4.340 -0.008 0.000 0.283 147 Q C -0.998 175.104 176.000 0.169 0.000 1.084 147 Q CA -1.126 54.776 55.803 0.165 0.000 0.801 147 Q CB 3.287 32.082 28.738 0.095 0.000 1.434 147 Q HN 0.593 nan 8.270 nan 0.000 0.419 148 T N -0.209 114.453 114.554 0.180 0.000 2.900 148 T HA 0.595 4.940 4.350 -0.008 0.000 0.303 148 T C -0.871 173.963 174.700 0.224 0.000 1.142 148 T CA 0.011 62.215 62.100 0.173 0.000 1.007 148 T CB 1.602 70.562 68.868 0.153 0.000 1.156 148 T HN 0.655 nan 8.240 nan 0.000 0.490 149 Q N 0.000 119.908 119.800 0.180 0.000 2.315 149 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 149 Q CA 0.000 55.930 55.803 0.212 0.000 1.022 149 Q CB 0.000 28.815 28.738 0.128 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481