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 3k43_1_B DATA FIRST_RESID 5 DATA SEQUENCE TcDLVGXXXX XSEKQLALLK RLTPLFQKSF ESTVGQSPDM YSYVFRVcRE DATA SEQUENCE AGQHSSGAGL VQIQKSNGKE TVVGRFNETQ IFQGSNWIML IYKGGDEYDN DATA SEQUENCE HcGREQRRAV VMIScNRHTL ADNFNPVSEE RGMVQDcFYL FEMDSSLAcS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.635 174.700 -0.108 0.000 1.109 5 T CA 0.000 61.934 62.100 -0.277 0.000 1.349 5 T CB 0.000 68.766 68.868 -0.171 0.000 0.612 6 c N 2.559 121.078 118.600 -0.134 0.000 2.662 6 c HA 0.526 5.095 4.570 -0.001 0.000 0.420 6 c C -0.336 173.825 174.090 0.119 0.000 1.314 6 c CA -0.011 56.376 56.329 0.097 0.000 1.963 6 c CB -0.679 41.885 42.510 0.089 0.000 2.686 6 c HN 0.646 nan 8.230 nan 0.000 0.609 7 D N 2.847 123.336 120.400 0.148 0.000 2.440 7 D HA 0.398 5.037 4.640 -0.001 0.000 0.239 7 D C -0.155 176.195 176.300 0.082 0.000 1.084 7 D CA -0.072 53.982 54.000 0.090 0.000 0.843 7 D CB 1.004 41.843 40.800 0.065 0.000 1.097 7 D HN 0.384 nan 8.370 nan 0.000 0.531 8 L N 1.192 122.452 121.223 0.061 0.000 2.461 8 L HA 0.124 4.464 4.340 -0.001 0.000 0.272 8 L C 1.152 178.048 176.870 0.043 0.000 1.197 8 L CA -0.433 54.435 54.840 0.046 0.000 0.836 8 L CB 0.859 42.931 42.059 0.022 0.000 1.105 8 L HN 0.174 nan 8.230 nan 0.000 0.477 9 V N 2.428 122.370 119.914 0.046 0.000 3.272 9 V HA 0.134 4.254 4.120 -0.001 0.000 0.361 9 V C 1.037 177.159 176.094 0.046 0.000 1.288 9 V CA 0.121 62.451 62.300 0.051 0.000 1.315 9 V CB -0.546 31.320 31.823 0.071 0.000 1.235 9 V HN 0.884 nan 8.190 nan 0.000 0.465 17 E N 3.211 123.414 120.200 0.005 0.000 2.153 17 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 17 E C 1.650 178.249 176.600 -0.003 0.000 0.988 17 E CA 1.113 57.515 56.400 0.003 0.000 0.811 17 E CB -0.035 29.668 29.700 0.005 0.000 0.746 17 E HN 0.727 nan 8.360 nan 0.000 0.466 18 K N 1.083 121.480 120.400 -0.005 0.000 2.002 18 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 18 K C 2.153 178.736 176.600 -0.028 0.000 1.048 18 K CA 1.514 57.794 56.287 -0.012 0.000 0.930 18 K CB 0.035 32.533 32.500 -0.002 0.000 0.714 18 K HN 0.032 nan 8.250 nan 0.000 0.438 19 Q N 0.213 119.984 119.800 -0.049 0.000 2.167 19 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 19 Q C 2.198 178.182 176.000 -0.027 0.000 0.970 19 Q CA 1.163 56.920 55.803 -0.076 0.000 0.855 19 Q CB -0.018 28.647 28.738 -0.122 0.000 0.911 19 Q HN 0.359 nan 8.270 nan 0.000 0.438 20 L N 0.006 121.224 121.223 -0.009 0.000 2.056 20 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 20 L C 2.481 179.360 176.870 0.015 0.000 1.078 20 L CA 0.979 55.826 54.840 0.012 0.000 0.749 20 L CB -0.516 41.550 42.059 0.012 0.000 0.901 20 L HN 0.209 nan 8.230 nan 0.000 0.433 21 A N 0.020 122.842 122.820 0.002 0.000 1.898 21 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 21 A C 2.222 179.806 177.584 -0.000 0.000 1.181 21 A CA 1.231 53.266 52.037 -0.002 0.000 0.620 21 A CB -0.642 18.352 19.000 -0.009 0.000 0.819 21 A HN 0.354 nan 8.150 nan 0.000 0.442 22 L N -1.089 120.132 121.223 -0.002 0.000 2.083 22 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 22 L C 2.442 179.335 176.870 0.039 0.000 1.083 22 L CA 0.698 55.540 54.840 0.004 0.000 0.752 22 L CB -0.564 41.486 42.059 -0.015 0.000 0.899 22 L HN 0.289 nan 8.230 nan 0.000 0.433 23 L N -0.083 121.176 121.223 0.060 0.000 2.046 23 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 23 L C 2.502 179.456 176.870 0.141 0.000 1.077 23 L CA 1.778 56.702 54.840 0.141 0.000 0.747 23 L CB -0.633 41.510 42.059 0.139 0.000 0.896 23 L HN 0.139 nan 8.230 nan 0.000 0.432 24 K N -1.112 119.319 120.400 0.051 0.000 2.148 24 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 24 K C 2.166 178.716 176.600 -0.085 0.000 1.050 24 K CA 0.812 57.081 56.287 -0.030 0.000 0.942 24 K CB -0.159 32.328 32.500 -0.023 0.000 0.724 24 K HN 0.152 nan 8.250 nan 0.000 0.446 25 R N 0.709 121.186 120.500 -0.039 0.000 2.193 25 R HA -0.093 4.246 4.340 -0.001 0.000 0.229 25 R C 1.203 177.471 176.300 -0.054 0.000 1.110 25 R CA 0.882 56.956 56.100 -0.044 0.000 0.988 25 R CB 0.101 30.390 30.300 -0.019 0.000 0.871 25 R HN 0.052 nan 8.270 nan 0.000 0.458 26 L N -0.169 121.032 121.223 -0.037 0.000 2.607 26 L HA 0.104 4.443 4.340 -0.001 0.000 0.228 26 L C 1.659 178.375 176.870 -0.256 0.000 1.123 26 L CA 0.883 55.722 54.840 -0.001 0.000 0.890 26 L CB 0.346 42.517 42.059 0.187 0.000 1.103 26 L HN 0.043 nan 8.230 nan 0.000 0.468 27 T N 0.342 114.491 114.554 -0.675 0.000 2.721 27 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 27 T C -0.514 173.731 174.700 -0.757 0.000 1.038 27 T CA 1.619 62.850 62.100 -1.449 0.000 1.145 27 T CB -0.969 67.374 68.868 -0.876 0.000 0.858 27 T HN 0.217 nan 8.240 nan 0.000 0.459 28 P HA 0.015 nan 4.420 nan 0.000 0.223 28 P C 1.099 178.370 177.300 -0.049 0.000 1.144 28 P CA 0.879 63.888 63.100 -0.152 0.000 0.783 28 P CB -0.217 31.432 31.700 -0.084 0.000 0.771 29 L N -3.978 117.252 121.223 0.012 0.000 2.554 29 L HA 0.090 4.429 4.340 -0.001 0.000 0.225 29 L C 1.809 178.833 176.870 0.256 0.000 1.104 29 L CA 0.005 54.950 54.840 0.176 0.000 0.866 29 L CB -0.658 41.548 42.059 0.245 0.000 1.047 29 L HN -0.118 nan 8.230 nan 0.000 0.468 30 F N 1.157 121.088 119.950 -0.032 0.000 2.085 30 F HA -0.267 4.259 4.527 -0.001 0.000 0.299 30 F C 2.463 178.195 175.800 -0.113 0.000 1.096 30 F CA 1.257 59.205 58.000 -0.087 0.000 1.227 30 F CB -0.701 38.243 39.000 -0.093 0.000 0.983 30 F HN 0.187 nan 8.300 nan 0.000 0.482 31 Q N 0.494 120.355 119.800 0.103 0.000 2.365 31 Q HA 0.059 4.398 4.340 -0.001 0.000 0.203 31 Q C 0.266 176.217 176.000 -0.081 0.000 0.929 31 Q CA 0.283 56.081 55.803 -0.008 0.000 0.948 31 Q CB -0.002 28.729 28.738 -0.010 0.000 1.043 31 Q HN 0.378 nan 8.270 nan 0.000 0.505 32 K N -0.002 120.336 120.400 -0.103 0.000 2.090 32 K HA 0.434 4.753 4.320 -0.001 0.000 0.249 32 K C -0.204 176.142 176.600 -0.422 0.000 0.995 32 K CA -0.265 55.852 56.287 -0.283 0.000 0.914 32 K CB 1.281 33.581 32.500 -0.335 0.000 1.057 32 K HN -0.193 nan 8.250 nan 0.000 0.462 33 S N 1.218 116.546 115.700 -0.619 0.000 2.538 33 S HA 0.622 5.091 4.470 -0.001 0.000 0.288 33 S C -1.590 172.563 174.600 -0.745 0.000 1.108 33 S CA -0.786 57.105 58.200 -0.514 0.000 0.971 33 S CB 0.369 63.407 63.200 -0.269 0.000 1.041 33 S HN 0.376 nan 8.310 nan 0.000 0.483 34 F N 2.540 122.352 119.950 -0.231 0.000 2.508 34 F HA 0.684 5.210 4.527 -0.001 0.000 0.325 34 F C 0.463 176.172 175.800 -0.151 0.000 1.090 34 F CA -0.647 57.223 58.000 -0.218 0.000 0.945 34 F CB 1.625 40.337 39.000 -0.480 0.000 1.156 34 F HN 0.438 nan 8.300 nan 0.000 0.463 35 E N 1.346 121.735 120.200 0.314 0.000 2.356 35 E HA 0.565 4.915 4.350 -0.001 0.000 0.275 35 E C -1.764 175.185 176.600 0.582 0.000 0.904 35 E CA -0.462 56.186 56.400 0.414 0.000 0.757 35 E CB 2.423 32.254 29.700 0.217 0.000 1.232 35 E HN 0.559 nan 8.360 nan 0.000 0.442 36 S N 1.744 117.786 115.700 0.570 0.000 2.562 36 S HA 0.483 4.952 4.470 -0.001 0.000 0.274 36 S C -1.522 173.303 174.600 0.374 0.000 1.160 36 S CA -0.432 58.007 58.200 0.399 0.000 0.933 36 S CB 1.272 64.627 63.200 0.257 0.000 1.100 36 S HN 0.363 nan 8.310 nan 0.000 0.468 37 T N 4.002 118.714 114.554 0.263 0.000 2.794 37 T HA 0.690 5.039 4.350 -0.001 0.000 0.280 37 T C -0.156 174.675 174.700 0.219 0.000 0.987 37 T CA -0.500 61.748 62.100 0.248 0.000 0.993 37 T CB 1.177 70.143 68.868 0.163 0.000 0.939 37 T HN 1.004 nan 8.240 nan 0.000 0.449 38 V N -0.258 119.819 119.914 0.272 0.000 3.001 38 V HA 1.059 5.178 4.120 -0.001 0.000 0.314 38 V C 0.205 176.425 176.094 0.211 0.000 1.099 38 V CA -0.480 61.944 62.300 0.207 0.000 0.989 38 V CB 0.969 32.905 31.823 0.187 0.000 1.040 38 V HN 1.346 nan 8.190 nan 0.000 0.434 39 G N 1.740 110.626 108.800 0.143 0.000 2.733 39 G HA2 0.213 4.172 3.960 -0.001 0.000 0.686 39 G HA3 0.213 4.172 3.960 -0.001 0.000 0.686 39 G C -0.830 174.128 174.900 0.096 0.000 1.373 39 G CA -0.020 45.159 45.100 0.132 0.000 0.838 39 G HN 1.675 nan 8.290 nan 0.000 0.588 40 Q N -0.197 119.646 119.800 0.070 0.000 2.359 40 Q HA 0.753 5.093 4.340 -0.001 0.000 0.275 40 Q C 0.340 176.361 176.000 0.034 0.000 1.082 40 Q CA -0.480 55.351 55.803 0.046 0.000 0.849 40 Q CB 1.106 29.865 28.738 0.036 0.000 1.377 40 Q HN 1.107 nan 8.270 nan 0.000 0.452 41 S N 2.718 118.429 115.700 0.018 0.000 2.643 41 S HA -0.031 4.438 4.470 -0.001 0.000 0.310 41 S C -1.329 173.279 174.600 0.012 0.000 1.253 41 S CA -0.000 58.204 58.200 0.006 0.000 1.047 41 S CB -0.079 63.123 63.200 0.005 0.000 0.767 41 S HN 0.607 nan 8.310 nan 0.000 0.498 42 P HA 0.015 nan 4.420 nan 0.000 0.216 42 P C 0.035 177.308 177.300 -0.045 0.000 1.154 42 P CA 0.624 63.715 63.100 -0.015 0.000 0.857 42 P CB -0.300 31.394 31.700 -0.010 0.000 0.787 43 D N 1.432 121.819 120.400 -0.021 0.000 2.669 43 D HA 0.014 4.653 4.640 -0.001 0.000 0.229 43 D C 0.285 176.554 176.300 -0.053 0.000 1.092 43 D CA 0.468 54.440 54.000 -0.048 0.000 1.175 43 D CB -1.194 39.675 40.800 0.115 0.000 1.133 43 D HN 0.227 nan 8.370 nan 0.000 0.471 44 M N 0.974 120.471 119.600 -0.172 0.000 2.367 44 M HA 0.444 4.923 4.480 -0.001 0.000 0.339 44 M C -0.883 175.240 176.300 -0.296 0.000 1.177 44 M CA -0.777 54.484 55.300 -0.066 0.000 1.068 44 M CB 1.325 33.912 32.600 -0.022 0.000 1.602 44 M HN 0.034 nan 8.290 nan 0.000 0.457 45 Y N -0.359 119.983 120.300 0.071 0.000 2.477 45 Y HA 0.431 4.980 4.550 -0.001 0.000 0.347 45 Y C -0.062 175.844 175.900 0.010 0.000 0.981 45 Y CA -0.776 57.319 58.100 -0.008 0.000 1.033 45 Y CB 2.238 40.670 38.460 -0.046 0.000 1.245 45 Y HN 0.595 nan 8.280 nan 0.000 0.455 46 S N 2.417 118.146 115.700 0.048 0.000 2.454 46 S HA 0.610 5.079 4.470 -0.001 0.000 0.306 46 S C -1.709 172.893 174.600 0.004 0.000 1.100 46 S CA -0.411 57.856 58.200 0.111 0.000 1.087 46 S CB 0.204 63.455 63.200 0.085 0.000 1.019 46 S HN 0.480 nan 8.310 nan 0.000 0.480 47 Y N 3.134 123.629 120.300 0.324 0.000 2.328 47 Y HA 0.517 5.066 4.550 -0.001 0.000 0.337 47 Y C -0.096 176.017 175.900 0.354 0.000 0.966 47 Y CA -0.770 57.545 58.100 0.358 0.000 1.136 47 Y CB 1.683 40.442 38.460 0.499 0.000 1.170 47 Y HN 0.382 nan 8.280 nan 0.000 0.470 48 V N 5.369 125.466 119.914 0.306 0.000 2.417 48 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 48 V C -0.894 175.284 176.094 0.141 0.000 1.024 48 V CA -0.896 61.512 62.300 0.179 0.000 0.861 48 V CB 1.247 33.121 31.823 0.086 0.000 0.985 48 V HN 0.545 nan 8.190 nan 0.000 0.436 49 F N 5.921 125.743 119.950 -0.213 0.000 2.520 49 F HA 0.795 5.321 4.527 -0.001 0.000 0.322 49 F C -0.194 175.572 175.800 -0.056 0.000 1.103 49 F CA -0.826 57.025 58.000 -0.248 0.000 0.926 49 F CB 1.481 40.035 39.000 -0.743 0.000 1.154 49 F HN 0.392 nan 8.300 nan 0.000 0.453 50 R N 3.896 123.972 120.500 -0.708 0.000 2.771 50 R HA 0.628 4.968 4.340 -0.001 0.000 0.274 50 R C -1.784 174.099 176.300 -0.695 0.000 0.987 50 R CA -1.270 54.458 56.100 -0.620 0.000 0.908 50 R CB 2.451 32.575 30.300 -0.293 0.000 1.213 50 R HN 0.454 nan 8.270 nan 0.000 0.468 51 V N 1.855 121.489 119.914 -0.467 0.000 2.334 51 V HA 0.065 4.184 4.120 -0.001 0.000 0.267 51 V C 0.495 176.291 176.094 -0.497 0.000 1.040 51 V CA -0.462 61.687 62.300 -0.252 0.000 0.866 51 V CB 0.695 32.526 31.823 0.013 0.000 1.019 51 V HN 1.042 nan 8.190 nan 0.000 0.468 52 c N 4.480 122.789 118.600 -0.485 0.000 4.297 52 c HA -0.134 4.435 4.570 -0.001 0.000 0.290 52 c C 0.872 174.110 174.090 -1.420 0.000 1.444 52 c CA 0.475 56.213 56.329 -0.985 0.000 1.982 52 c CB -2.534 39.292 42.510 -1.139 0.000 1.276 52 c HN 0.879 nan 8.230 nan 0.000 0.797 53 R N -0.085 119.745 120.500 -1.118 0.000 2.774 53 R HA 0.528 4.868 4.340 -0.001 0.000 0.272 53 R C -0.342 175.729 176.300 -0.382 0.000 1.000 53 R CA -0.812 54.811 56.100 -0.795 0.000 0.906 53 R CB 0.756 30.791 30.300 -0.441 0.000 1.227 53 R HN 0.317 nan 8.270 nan 0.000 0.468 54 E N 0.943 121.087 120.200 -0.094 0.000 2.493 54 E HA 0.091 4.440 4.350 -0.001 0.000 0.255 54 E C 0.186 176.780 176.600 -0.009 0.000 0.999 54 E CA 0.456 56.913 56.400 0.094 0.000 0.934 54 E CB 0.776 30.508 29.700 0.055 0.000 0.940 54 E HN 0.641 nan 8.360 nan 0.000 0.473 55 A N 3.911 126.740 122.820 0.014 0.000 2.140 55 A HA 0.341 4.660 4.320 -0.001 0.000 0.209 55 A C 1.047 178.621 177.584 -0.018 0.000 1.181 55 A CA 0.488 52.515 52.037 -0.018 0.000 0.824 55 A CB 0.132 19.140 19.000 0.013 0.000 0.879 55 A HN 0.595 nan 8.150 nan 0.000 0.480 56 G N -1.577 107.212 108.800 -0.019 0.000 2.477 56 G HA2 0.446 4.405 3.960 -0.001 0.000 0.304 56 G HA3 0.446 4.405 3.960 -0.001 0.000 0.304 56 G C 0.218 175.066 174.900 -0.086 0.000 1.175 56 G CA -0.210 44.869 45.100 -0.035 0.000 0.907 56 G HN 0.059 nan 8.290 nan 0.000 0.509 57 Q N -0.732 118.976 119.800 -0.154 0.000 2.373 57 Q HA 0.055 4.395 4.340 -0.001 0.000 0.210 57 Q C 1.024 176.727 176.000 -0.495 0.000 0.913 57 Q CA 0.865 56.463 55.803 -0.342 0.000 0.911 57 Q CB 0.447 28.902 28.738 -0.473 0.000 1.040 57 Q HN 0.768 nan 8.270 nan 0.000 0.521 58 H N -1.281 117.779 119.070 -0.016 0.000 3.360 58 H HA 0.331 4.886 4.556 -0.001 0.000 0.262 58 H C -0.113 175.200 175.328 -0.024 0.000 1.149 58 H CA -0.040 55.997 56.048 -0.018 0.000 1.181 58 H CB 1.184 30.937 29.762 -0.015 0.000 1.564 58 H HN -0.085 nan 8.280 nan 0.000 0.565 59 S N 1.452 117.180 115.700 0.046 0.000 2.474 59 S HA 0.176 4.645 4.470 -0.001 0.000 0.320 59 S C 0.291 174.870 174.600 -0.035 0.000 1.067 59 S CA -0.385 57.818 58.200 0.005 0.000 1.127 59 S CB 1.956 65.156 63.200 -0.000 0.000 0.971 59 S HN 0.178 nan 8.310 nan 0.000 0.472 60 S N 2.761 118.434 115.700 -0.044 0.000 2.474 60 S HA 0.505 4.975 4.470 -0.001 0.000 0.276 60 S C 1.289 175.808 174.600 -0.135 0.000 1.227 60 S CA 0.550 58.711 58.200 -0.066 0.000 1.050 60 S CB -0.166 63.005 63.200 -0.049 0.000 0.939 60 S HN 1.305 nan 8.310 nan 0.000 0.490 61 G N 3.000 111.691 108.800 -0.182 0.000 2.176 61 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.232 61 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.232 61 G C 0.214 174.746 174.900 -0.613 0.000 0.986 61 G CA -0.090 44.732 45.100 -0.464 0.000 0.643 61 G HN 1.389 nan 8.290 nan 0.000 0.522 62 A N 0.268 122.923 122.820 -0.275 0.000 2.409 62 A HA 0.699 5.018 4.320 -0.001 0.000 0.262 62 A C 1.508 179.040 177.584 -0.088 0.000 1.113 62 A CA 1.198 53.117 52.037 -0.196 0.000 0.790 62 A CB 0.883 19.833 19.000 -0.083 0.000 1.046 62 A HN 1.422 nan 8.150 nan 0.000 0.496 63 G N 1.018 109.703 108.800 -0.190 0.000 2.656 63 G HA2 0.394 4.353 3.960 -0.001 0.000 0.211 63 G HA3 0.394 4.353 3.960 -0.001 0.000 0.211 63 G C 0.153 175.184 174.900 0.218 0.000 1.137 63 G CA 0.263 45.266 45.100 -0.162 0.000 0.802 63 G HN 0.662 nan 8.290 nan 0.000 0.527 64 L N 1.224 122.566 121.223 0.200 0.000 2.505 64 L HA 0.588 4.927 4.340 -0.001 0.000 0.266 64 L C -1.025 175.907 176.870 0.104 0.000 0.954 64 L CA -1.051 53.926 54.840 0.229 0.000 0.852 64 L CB 2.326 44.532 42.059 0.246 0.000 1.282 64 L HN 0.010 nan 8.230 nan 0.000 0.403 65 V N 1.427 121.400 119.914 0.098 0.000 2.864 65 V HA 0.614 4.733 4.120 -0.001 0.000 0.314 65 V C -0.994 175.134 176.094 0.056 0.000 1.073 65 V CA -0.640 61.692 62.300 0.054 0.000 0.956 65 V CB 1.808 33.648 31.823 0.028 0.000 1.023 65 V HN 0.899 nan 8.190 nan 0.000 0.435 66 Q N 2.242 122.026 119.800 -0.028 0.000 2.322 66 Q HA 0.674 5.013 4.340 -0.001 0.000 0.265 66 Q C -1.564 174.392 176.000 -0.074 0.000 0.985 66 Q CA -0.726 54.950 55.803 -0.212 0.000 0.849 66 Q CB 1.839 30.467 28.738 -0.184 0.000 1.274 66 Q HN 0.877 nan 8.270 nan 0.000 0.449 67 I N 3.609 124.132 120.570 -0.078 0.000 2.382 67 I HA 0.208 4.377 4.170 -0.001 0.000 0.286 67 I C -0.185 175.922 176.117 -0.016 0.000 1.002 67 I CA -0.613 60.686 61.300 -0.002 0.000 1.135 67 I CB 1.852 39.853 38.000 0.002 0.000 1.288 67 I HN 0.576 nan 8.210 nan 0.000 0.448 68 Q N 6.063 125.847 119.800 -0.025 0.000 2.286 68 Q HA 0.101 4.440 4.340 -0.001 0.000 0.267 68 Q C 0.664 176.529 176.000 -0.225 0.000 1.028 68 Q CA 0.109 55.742 55.803 -0.283 0.000 0.901 68 Q CB 0.903 29.561 28.738 -0.134 0.000 1.183 68 Q HN 0.556 nan 8.270 nan 0.000 0.392 69 K N 1.291 121.518 120.400 -0.289 0.000 2.217 69 K HA -0.110 4.210 4.320 -0.001 0.000 0.202 69 K C 2.017 178.546 176.600 -0.117 0.000 1.051 69 K CA 1.225 57.423 56.287 -0.148 0.000 0.952 69 K CB 0.196 32.627 32.500 -0.114 0.000 0.736 69 K HN 0.673 nan 8.250 nan 0.000 0.453 70 S N 2.008 117.617 115.700 -0.152 0.000 2.382 70 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 70 S C 1.390 175.953 174.600 -0.062 0.000 1.027 70 S CA 1.651 59.794 58.200 -0.094 0.000 0.991 70 S CB -0.286 62.857 63.200 -0.095 0.000 0.823 70 S HN 0.434 nan 8.310 nan 0.000 0.469 71 N N -0.666 117.996 118.700 -0.064 0.000 2.118 71 N HA 0.314 5.053 4.740 -0.001 0.000 0.226 71 N C 1.053 176.542 175.510 -0.035 0.000 1.305 71 N CA 0.393 53.419 53.050 -0.040 0.000 0.890 71 N CB 0.026 38.494 38.487 -0.033 0.000 1.118 71 N HN 0.621 nan 8.380 nan 0.000 0.511 72 G N 0.688 109.467 108.800 -0.035 0.000 2.159 72 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.256 72 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.256 72 G C -0.158 174.741 174.900 -0.002 0.000 0.977 72 G CA 0.308 45.404 45.100 -0.007 0.000 0.652 72 G HN 0.617 nan 8.290 nan 0.000 0.531 73 K N 1.131 121.522 120.400 -0.015 0.000 2.436 73 K HA 0.239 4.558 4.320 -0.001 0.000 0.282 73 K C 0.114 176.734 176.600 0.034 0.000 1.044 73 K CA 0.220 56.505 56.287 -0.004 0.000 1.028 73 K CB 0.159 32.667 32.500 0.013 0.000 0.919 73 K HN 0.435 nan 8.250 nan 0.000 0.474 74 E N 2.538 122.765 120.200 0.045 0.000 2.216 74 E HA 0.165 4.515 4.350 -0.001 0.000 0.279 74 E C -0.980 175.642 176.600 0.036 0.000 0.997 74 E CA -0.464 55.975 56.400 0.065 0.000 0.817 74 E CB 1.823 31.599 29.700 0.127 0.000 1.096 74 E HN 0.493 nan 8.360 nan 0.000 0.393 75 T N 1.829 116.393 114.554 0.017 0.000 2.824 75 T HA 0.242 4.592 4.350 -0.001 0.000 0.282 75 T C -0.358 174.316 174.700 -0.043 0.000 0.993 75 T CA -0.624 61.468 62.100 -0.015 0.000 0.967 75 T CB 1.315 70.170 68.868 -0.022 0.000 0.960 75 T HN 0.113 nan 8.240 nan 0.000 0.441 76 V N 4.512 124.393 119.914 -0.055 0.000 2.455 76 V HA 0.096 4.215 4.120 -0.001 0.000 0.273 76 V C 1.231 177.261 176.094 -0.106 0.000 1.045 76 V CA 0.025 62.286 62.300 -0.064 0.000 0.976 76 V CB 0.996 32.779 31.823 -0.067 0.000 0.993 76 V HN 0.852 nan 8.190 nan 0.000 0.475 77 V N 3.994 123.849 119.914 -0.098 0.000 2.685 77 V HA 0.371 4.490 4.120 -0.001 0.000 0.244 77 V C 1.074 177.159 176.094 -0.014 0.000 1.054 77 V CA 1.365 63.568 62.300 -0.162 0.000 1.076 77 V CB -0.015 31.713 31.823 -0.158 0.000 0.725 77 V HN 0.953 nan 8.190 nan 0.000 0.467 78 G N -0.349 108.479 108.800 0.048 0.000 2.703 78 G HA2 0.625 4.585 3.960 -0.001 0.000 0.294 78 G HA3 0.625 4.585 3.960 -0.001 0.000 0.294 78 G C -1.418 173.455 174.900 -0.045 0.000 1.451 78 G CA -0.875 44.289 45.100 0.107 0.000 0.869 78 G HN 0.093 nan 8.290 nan 0.000 0.516 79 R N 0.183 120.603 120.500 -0.134 0.000 2.589 79 R HA 0.392 4.731 4.340 -0.001 0.000 0.293 79 R C 0.569 176.550 176.300 -0.531 0.000 0.963 79 R CA -0.903 54.951 56.100 -0.409 0.000 0.905 79 R CB 1.384 31.475 30.300 -0.349 0.000 1.144 79 R HN 0.591 nan 8.270 nan 0.000 0.459 80 F N 0.890 120.460 119.950 -0.633 0.000 2.802 80 F HA 0.040 4.566 4.527 -0.001 0.000 0.300 80 F C 1.339 177.041 175.800 -0.163 0.000 1.168 80 F CA -0.207 57.480 58.000 -0.522 0.000 1.433 80 F CB -0.262 38.401 39.000 -0.561 0.000 1.115 80 F HN 0.427 nan 8.300 nan 0.000 0.582 81 N N 1.361 119.838 118.700 -0.371 0.000 2.461 81 N HA -0.108 4.631 4.740 -0.001 0.000 0.188 81 N C -0.378 175.106 175.510 -0.044 0.000 1.134 81 N CA 0.450 53.408 53.050 -0.154 0.000 0.878 81 N CB -0.432 37.904 38.487 -0.252 0.000 0.972 81 N HN 0.610 nan 8.380 nan 0.000 0.456 82 E N 0.438 120.631 120.200 -0.012 0.000 3.666 82 E HA 0.198 4.547 4.350 -0.001 0.000 0.230 82 E C -0.956 175.739 176.600 0.158 0.000 1.235 82 E CA -0.302 56.131 56.400 0.056 0.000 1.096 82 E CB 0.818 30.538 29.700 0.033 0.000 1.287 82 E HN 0.073 nan 8.360 nan 0.000 0.406 83 T N 1.183 115.848 114.554 0.185 0.000 2.929 83 T HA 0.392 4.741 4.350 -0.001 0.000 0.284 83 T C -0.171 174.600 174.700 0.119 0.000 1.014 83 T CA -0.508 61.741 62.100 0.248 0.000 1.051 83 T CB 1.747 70.800 68.868 0.307 0.000 1.028 83 T HN 0.175 nan 8.240 nan 0.000 0.485 84 Q N 1.299 121.147 119.800 0.080 0.000 2.315 84 Q HA 0.674 5.013 4.340 -0.001 0.000 0.273 84 Q C -1.457 174.416 176.000 -0.212 0.000 1.053 84 Q CA -0.658 55.098 55.803 -0.077 0.000 0.817 84 Q CB 3.136 31.923 28.738 0.081 0.000 1.326 84 Q HN 0.590 nan 8.270 nan 0.000 0.423 85 I N 2.111 122.344 120.570 -0.562 0.000 2.607 85 I HA 0.542 4.711 4.170 -0.001 0.000 0.290 85 I C -1.912 173.772 176.117 -0.721 0.000 1.129 85 I CA -0.661 60.387 61.300 -0.419 0.000 1.042 85 I CB 1.273 39.187 38.000 -0.142 0.000 1.242 85 I HN 0.533 nan 8.210 nan 0.000 0.421 86 F N 5.323 125.350 119.950 0.129 0.000 2.565 86 F HA 0.519 5.045 4.527 -0.001 0.000 0.313 86 F C -0.351 175.484 175.800 0.058 0.000 1.091 86 F CA -0.596 57.472 58.000 0.113 0.000 0.915 86 F CB 1.792 40.909 39.000 0.196 0.000 1.208 86 F HN 0.342 nan 8.300 nan 0.000 0.453 87 Q N 1.589 121.410 119.800 0.036 0.000 2.331 87 Q HA 0.701 5.040 4.340 -0.001 0.000 0.267 87 Q C -0.494 175.097 176.000 -0.682 0.000 1.006 87 Q CA -0.570 55.074 55.803 -0.265 0.000 0.818 87 Q CB 2.064 30.705 28.738 -0.162 0.000 1.276 87 Q HN 0.962 nan 8.270 nan 0.000 0.450 88 G N 0.842 108.712 108.800 -1.550 0.000 2.702 88 G HA2 0.220 4.180 3.960 -0.001 0.000 0.254 88 G HA3 0.220 4.180 3.960 -0.001 0.000 0.254 88 G C 0.724 175.077 174.900 -0.912 0.000 1.380 88 G CA 0.100 44.170 45.100 -1.716 0.000 1.042 88 G HN 0.746 nan 8.290 nan 0.000 0.557 89 S N -0.016 115.326 115.700 -0.597 0.000 2.356 89 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 89 S C 1.248 175.728 174.600 -0.200 0.000 1.032 89 S CA 1.738 59.783 58.200 -0.258 0.000 1.005 89 S CB -0.236 62.915 63.200 -0.082 0.000 0.867 89 S HN 0.753 nan 8.310 nan 0.000 0.449 90 N N 0.327 118.935 118.700 -0.155 0.000 2.466 90 N HA 0.188 4.927 4.740 -0.001 0.000 0.272 90 N C -0.420 175.174 175.510 0.140 0.000 1.455 90 N CA -0.706 52.346 53.050 0.003 0.000 0.875 90 N CB -0.247 38.287 38.487 0.078 0.000 1.372 90 N HN 0.848 nan 8.380 nan 0.000 0.492 91 W N -0.382 120.933 121.300 0.024 0.000 3.025 91 W HA 0.674 5.333 4.660 -0.001 0.000 0.343 91 W C -2.035 174.511 176.519 0.044 0.000 1.246 91 W CA -1.000 56.362 57.345 0.028 0.000 1.178 91 W CB 0.698 30.172 29.460 0.024 0.000 1.463 91 W HN -0.282 nan 8.180 nan 0.000 0.578 92 I N 2.648 123.510 120.570 0.487 0.000 2.534 92 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 92 I C -0.618 175.788 176.117 0.481 0.000 1.077 92 I CA -0.978 60.546 61.300 0.374 0.000 1.051 92 I CB 2.546 40.645 38.000 0.165 0.000 1.234 92 I HN 0.399 nan 8.210 nan 0.000 0.425 93 M N 7.417 127.357 119.600 0.567 0.000 2.101 93 M HA 0.462 4.941 4.480 -0.001 0.000 0.340 93 M C -1.856 174.622 176.300 0.296 0.000 1.057 93 M CA -0.784 54.761 55.300 0.408 0.000 0.984 93 M CB 1.353 34.242 32.600 0.481 0.000 1.560 93 M HN 0.464 nan 8.290 nan 0.000 0.435 94 L N 7.277 128.584 121.223 0.140 0.000 2.307 94 L HA 0.676 5.015 4.340 -0.001 0.000 0.284 94 L C -1.522 175.335 176.870 -0.021 0.000 1.023 94 L CA -0.188 54.668 54.840 0.026 0.000 0.810 94 L CB 1.406 43.431 42.059 -0.057 0.000 1.231 94 L HN 0.701 nan 8.230 nan 0.000 0.423 95 I N 5.345 125.923 120.570 0.015 0.000 2.498 95 I HA 0.330 4.499 4.170 -0.001 0.000 0.290 95 I C -1.251 174.945 176.117 0.132 0.000 1.032 95 I CA -0.520 60.830 61.300 0.083 0.000 1.073 95 I CB 1.685 39.816 38.000 0.217 0.000 1.251 95 I HN 0.527 nan 8.210 nan 0.000 0.426 96 Y N 5.635 126.034 120.300 0.166 0.000 2.345 96 Y HA 0.428 4.977 4.550 -0.001 0.000 0.331 96 Y C 0.192 176.156 175.900 0.107 0.000 0.959 96 Y CA -1.014 57.166 58.100 0.134 0.000 1.204 96 Y CB 1.680 40.226 38.460 0.143 0.000 1.135 96 Y HN 0.473 nan 8.280 nan 0.000 0.477 97 K N 0.702 121.245 120.400 0.238 0.000 2.419 97 K HA 0.545 4.864 4.320 -0.001 0.000 0.246 97 K C 0.695 177.342 176.600 0.078 0.000 1.037 97 K CA -0.261 56.114 56.287 0.147 0.000 0.982 97 K CB 0.960 33.530 32.500 0.117 0.000 1.283 97 K HN 0.829 nan 8.250 nan 0.000 0.500 98 G N 0.106 108.936 108.800 0.051 0.000 2.176 98 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.252 98 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.252 98 G C 0.394 175.284 174.900 -0.017 0.000 1.024 98 G CA 0.120 45.225 45.100 0.007 0.000 0.755 98 G HN 0.774 nan 8.290 nan 0.000 0.507 99 G N -0.867 107.932 108.800 -0.002 0.000 2.653 99 G HA2 0.463 4.422 3.960 -0.001 0.000 0.265 99 G HA3 0.463 4.422 3.960 -0.001 0.000 0.265 99 G C -0.012 174.854 174.900 -0.056 0.000 1.237 99 G CA -0.076 44.998 45.100 -0.043 0.000 0.946 99 G HN 0.246 nan 8.290 nan 0.000 0.522 100 D N 0.456 120.807 120.400 -0.082 0.000 2.423 100 D HA 0.123 4.762 4.640 -0.001 0.000 0.238 100 D C 0.732 176.983 176.300 -0.083 0.000 1.142 100 D CA 0.504 54.464 54.000 -0.067 0.000 0.884 100 D CB 0.758 41.519 40.800 -0.064 0.000 1.199 100 D HN 0.359 nan 8.370 nan 0.000 0.438 101 E N 0.788 120.975 120.200 -0.022 0.000 2.390 101 E HA 0.072 4.421 4.350 -0.001 0.000 0.261 101 E C -0.274 176.354 176.600 0.047 0.000 1.076 101 E CA -0.235 56.185 56.400 0.034 0.000 0.905 101 E CB 0.438 30.184 29.700 0.076 0.000 0.984 101 E HN 0.334 nan 8.360 nan 0.000 0.427 102 Y N 1.529 121.898 120.300 0.114 0.000 2.480 102 Y HA -0.077 4.473 4.550 -0.001 0.000 0.338 102 Y C 1.434 177.397 175.900 0.105 0.000 1.220 102 Y CA 0.252 58.441 58.100 0.148 0.000 1.430 102 Y CB 0.489 39.061 38.460 0.186 0.000 1.311 102 Y HN 0.531 nan 8.280 nan 0.000 0.575 103 D N 0.767 121.329 120.400 0.270 0.000 2.144 103 D HA -0.101 4.538 4.640 -0.001 0.000 0.207 103 D C 0.256 176.599 176.300 0.071 0.000 0.970 103 D CA 1.443 55.527 54.000 0.141 0.000 0.853 103 D CB -0.063 40.808 40.800 0.117 0.000 1.007 103 D HN 0.782 nan 8.370 nan 0.000 0.469 104 N N -0.639 118.060 118.700 -0.001 0.000 2.628 104 N HA 0.171 4.910 4.740 -0.001 0.000 0.299 104 N C -0.927 174.260 175.510 -0.538 0.000 1.834 104 N CA -0.422 52.499 53.050 -0.215 0.000 0.871 104 N CB 0.256 38.597 38.487 -0.243 0.000 1.377 104 N HN 0.019 nan 8.380 nan 0.000 0.493 105 H N -1.536 117.556 119.070 0.036 0.000 3.017 105 H HA 0.340 4.895 4.556 -0.002 0.000 0.346 105 H C -0.251 174.910 175.328 -0.278 0.000 1.286 105 H CA -0.720 55.257 56.048 -0.118 0.000 1.120 105 H CB 1.468 31.139 29.762 -0.150 0.000 1.860 105 H HN 0.225 nan 8.280 nan 0.000 0.542 106 c N 2.155 120.606 118.600 -0.249 0.000 3.744 106 c HA -0.097 4.473 4.570 -0.001 0.000 0.290 106 c C 1.833 175.856 174.090 -0.112 0.000 1.385 106 c CA 1.244 57.384 56.329 -0.315 0.000 2.099 106 c CB -2.577 39.458 42.510 -0.792 0.000 1.359 106 c HN 1.452 nan 8.230 nan 0.000 0.629 107 G N 0.329 109.102 108.800 -0.046 0.000 2.212 107 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.267 107 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.267 107 G C 0.609 175.541 174.900 0.054 0.000 1.002 107 G CA 0.877 45.979 45.100 0.004 0.000 0.729 107 G HN 1.245 nan 8.290 nan 0.000 0.517 108 R N -1.241 119.318 120.500 0.099 0.000 3.627 108 R HA -0.223 4.116 4.340 -0.001 0.000 0.281 108 R C 0.942 177.358 176.300 0.194 0.000 1.140 108 R CA 1.609 57.814 56.100 0.176 0.000 0.761 108 R CB -1.861 28.500 30.300 0.102 0.000 1.181 108 R HN 0.985 nan 8.270 nan 0.000 0.472 109 E N 0.303 120.646 120.200 0.239 0.000 2.312 109 E HA 0.220 4.569 4.350 -0.001 0.000 0.259 109 E C -0.459 176.286 176.600 0.242 0.000 1.122 109 E CA -0.945 55.575 56.400 0.199 0.000 0.922 109 E CB 0.619 30.414 29.700 0.159 0.000 1.109 109 E HN 0.114 nan 8.360 nan 0.000 0.442 110 Q N 1.032 120.919 119.800 0.145 0.000 2.311 110 Q HA 0.123 4.462 4.340 -0.001 0.000 0.272 110 Q C -0.181 175.888 176.000 0.116 0.000 1.012 110 Q CA 0.055 55.913 55.803 0.092 0.000 0.891 110 Q CB 0.813 29.587 28.738 0.060 0.000 1.201 110 Q HN 0.314 nan 8.270 nan 0.000 0.391 111 R N 1.717 122.223 120.500 0.009 0.000 2.801 111 R HA 0.311 4.650 4.340 -0.001 0.000 0.273 111 R C 0.104 176.473 176.300 0.114 0.000 1.080 111 R CA 0.097 56.217 56.100 0.033 0.000 1.197 111 R CB 0.454 30.634 30.300 -0.200 0.000 1.109 111 R HN 0.680 nan 8.270 nan 0.000 0.535 112 R N -0.918 119.712 120.500 0.216 0.000 2.680 112 R HA 0.642 4.981 4.340 -0.001 0.000 0.269 112 R C -1.928 174.576 176.300 0.340 0.000 1.026 112 R CA -0.966 55.272 56.100 0.231 0.000 0.889 112 R CB 1.698 32.119 30.300 0.201 0.000 1.241 112 R HN 0.585 nan 8.270 nan 0.000 0.463 113 A N 2.005 125.026 122.820 0.335 0.000 2.318 113 A HA 0.663 4.982 4.320 -0.001 0.000 0.324 113 A C -0.879 176.899 177.584 0.324 0.000 1.170 113 A CA -0.816 51.466 52.037 0.408 0.000 0.810 113 A CB 1.789 20.969 19.000 0.299 0.000 1.198 113 A HN 0.399 nan 8.150 nan 0.000 0.484 114 V N 3.277 123.429 119.914 0.397 0.000 2.407 114 V HA 0.425 4.544 4.120 -0.001 0.000 0.291 114 V C -0.563 175.630 176.094 0.166 0.000 1.018 114 V CA -0.460 62.003 62.300 0.270 0.000 0.842 114 V CB 1.497 33.578 31.823 0.430 0.000 0.996 114 V HN 0.645 nan 8.190 nan 0.000 0.426 115 V N 5.877 125.800 119.914 0.015 0.000 2.378 115 V HA 0.478 4.597 4.120 -0.001 0.000 0.288 115 V C -0.068 176.007 176.094 -0.031 0.000 1.016 115 V CA -0.597 61.657 62.300 -0.077 0.000 0.840 115 V CB 1.726 33.311 31.823 -0.397 0.000 0.994 115 V HN 0.716 nan 8.190 nan 0.000 0.431 116 M N 6.070 125.647 119.600 -0.037 0.000 2.063 116 M HA 0.493 4.972 4.480 -0.001 0.000 0.348 116 M C -0.471 175.844 176.300 0.025 0.000 1.180 116 M CA -0.277 55.012 55.300 -0.017 0.000 1.059 116 M CB 0.717 33.253 32.600 -0.107 0.000 1.544 116 M HN 0.424 nan 8.290 nan 0.000 0.447 117 I N 2.310 122.940 120.570 0.100 0.000 2.291 117 I HA 0.200 4.369 4.170 -0.001 0.000 0.290 117 I C 0.365 176.575 176.117 0.155 0.000 1.050 117 I CA -0.204 61.159 61.300 0.105 0.000 1.245 117 I CB 0.701 38.767 38.000 0.109 0.000 1.405 117 I HN 0.531 nan 8.210 nan 0.000 0.478 118 S N 4.964 120.733 115.700 0.116 0.000 2.554 118 S HA 0.163 4.632 4.470 -0.001 0.000 0.278 118 S C -0.062 174.604 174.600 0.110 0.000 1.242 118 S CA -0.647 57.635 58.200 0.136 0.000 1.051 118 S CB 1.357 64.611 63.200 0.090 0.000 0.986 118 S HN 0.799 nan 8.310 nan 0.000 0.502 119 c N 4.202 122.869 118.600 0.112 0.000 2.642 119 c HA 0.361 4.930 4.570 -0.001 0.000 0.420 119 c C 0.068 174.195 174.090 0.061 0.000 1.349 119 c CA -0.245 56.126 56.329 0.069 0.000 1.821 119 c CB -1.014 41.526 42.510 0.051 0.000 2.637 119 c HN 0.854 nan 8.230 nan 0.000 0.605 120 N N 4.230 122.958 118.700 0.045 0.000 2.629 120 N HA 0.222 4.961 4.740 -0.001 0.000 0.277 120 N C 0.337 175.848 175.510 0.002 0.000 1.188 120 N CA -0.462 52.619 53.050 0.052 0.000 0.835 120 N CB 0.876 39.412 38.487 0.082 0.000 1.420 120 N HN 0.877 nan 8.380 nan 0.000 0.542 121 R N 2.263 122.712 120.500 -0.085 0.000 2.391 121 R HA 0.109 4.448 4.340 -0.001 0.000 0.225 121 R C -0.396 175.649 176.300 -0.427 0.000 1.079 121 R CA 0.319 56.283 56.100 -0.226 0.000 1.147 121 R CB -0.296 29.851 30.300 -0.255 0.000 1.103 121 R HN 0.447 nan 8.270 nan 0.000 0.499 122 H N -0.301 118.789 119.070 0.034 0.000 2.923 122 H HA 0.200 4.755 4.556 -0.001 0.000 0.268 122 H C -0.290 175.063 175.328 0.042 0.000 1.148 122 H CA 0.075 56.143 56.048 0.034 0.000 1.146 122 H CB 1.470 31.251 29.762 0.031 0.000 1.607 122 H HN 0.133 nan 8.280 nan 0.000 0.566 123 T N 0.410 115.031 114.554 0.112 0.000 2.982 123 T HA 0.181 4.530 4.350 -0.001 0.000 0.321 123 T C 0.359 175.110 174.700 0.084 0.000 1.229 123 T CA -0.556 61.607 62.100 0.105 0.000 1.044 123 T CB 1.468 70.410 68.868 0.124 0.000 1.184 123 T HN 0.030 nan 8.240 nan 0.000 0.477 124 L N 4.045 125.319 121.223 0.085 0.000 2.240 124 L HA 0.701 5.041 4.340 -0.001 0.000 0.211 124 L C 0.599 177.541 176.870 0.119 0.000 1.106 124 L CA 1.639 56.526 54.840 0.080 0.000 0.793 124 L CB -0.344 41.756 42.059 0.069 0.000 0.927 124 L HN 0.875 nan 8.230 nan 0.000 0.446 125 A N -1.092 121.826 122.820 0.162 0.000 2.572 125 A HA 0.564 4.883 4.320 -0.001 0.000 0.303 125 A C -1.550 176.208 177.584 0.290 0.000 1.059 125 A CA -0.281 51.898 52.037 0.236 0.000 0.788 125 A CB 0.540 19.769 19.000 0.382 0.000 1.282 125 A HN 0.122 nan 8.150 nan 0.000 0.397 126 D N 0.888 121.451 120.400 0.272 0.000 2.808 126 D HA 0.387 5.026 4.640 -0.001 0.000 0.294 126 D C -0.683 175.759 176.300 0.237 0.000 1.278 126 D CA 0.322 54.489 54.000 0.280 0.000 0.756 126 D CB 0.535 41.450 40.800 0.192 0.000 1.271 126 D HN 0.671 nan 8.370 nan 0.000 0.425 127 N N 0.283 119.123 118.700 0.234 0.000 2.738 127 N HA -0.236 4.504 4.740 -0.001 0.000 0.249 127 N C -0.894 174.726 175.510 0.183 0.000 1.047 127 N CA 0.578 53.733 53.050 0.176 0.000 0.707 127 N CB -1.689 36.862 38.487 0.106 0.000 0.937 127 N HN 0.352 nan 8.380 nan 0.000 0.545 128 F N 2.259 122.305 119.950 0.160 0.000 2.427 128 F HA 0.406 4.932 4.527 -0.001 0.000 0.352 128 F C 0.446 176.335 175.800 0.149 0.000 1.100 128 F CA -0.437 57.642 58.000 0.132 0.000 1.191 128 F CB 0.662 39.807 39.000 0.241 0.000 1.128 128 F HN 0.311 nan 8.300 nan 0.000 0.533 129 N N 5.769 123.911 118.700 -0.930 0.000 3.171 129 N HA 0.268 5.007 4.740 -0.001 0.000 0.239 129 N C -3.660 171.510 175.510 -0.566 0.000 1.275 129 N CA -1.507 51.121 53.050 -0.703 0.000 0.920 129 N CB 2.067 40.399 38.487 -0.259 0.000 1.554 129 N HN 0.201 nan 8.380 nan 0.000 0.504 130 P HA 0.103 nan 4.420 nan 0.000 0.274 130 P C 0.702 177.722 177.300 -0.466 0.000 1.231 130 P CA -0.356 62.407 63.100 -0.561 0.000 0.790 130 P CB 1.394 32.673 31.700 -0.701 0.000 0.951 131 V N 0.491 120.085 119.914 -0.532 0.000 3.461 131 V HA 0.006 4.125 4.120 -0.001 0.000 0.267 131 V C 1.018 176.908 176.094 -0.340 0.000 1.186 131 V CA 1.432 63.499 62.300 -0.389 0.000 1.154 131 V CB -0.540 31.040 31.823 -0.406 0.000 0.802 131 V HN 0.612 nan 8.190 nan 0.000 0.474 132 S N -1.813 113.656 115.700 -0.385 0.000 2.672 132 S HA 0.442 4.911 4.470 -0.001 0.000 0.271 132 S C -0.872 173.573 174.600 -0.258 0.000 1.171 132 S CA -0.816 57.212 58.200 -0.288 0.000 0.817 132 S CB 2.161 65.181 63.200 -0.300 0.000 1.150 132 S HN 0.359 nan 8.310 nan 0.000 0.478 133 E N 1.067 121.172 120.200 -0.158 0.000 2.283 133 E HA 0.213 4.562 4.350 -0.001 0.000 0.267 133 E C 0.693 177.242 176.600 -0.085 0.000 1.045 133 E CA -0.567 55.795 56.400 -0.063 0.000 0.884 133 E CB 0.635 30.336 29.700 0.001 0.000 1.106 133 E HN 0.608 nan 8.360 nan 0.000 0.408 134 E N 2.771 122.976 120.200 0.008 0.000 2.136 134 E HA -0.346 4.003 4.350 -0.001 0.000 0.208 134 E C 1.875 178.381 176.600 -0.157 0.000 1.035 134 E CA 1.803 58.141 56.400 -0.103 0.000 0.838 134 E CB -0.014 29.391 29.700 -0.492 0.000 0.748 134 E HN 0.523 nan 8.360 nan 0.000 0.459 135 R N -0.561 119.884 120.500 -0.091 0.000 2.082 135 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 135 R C 2.512 178.731 176.300 -0.135 0.000 1.136 135 R CA 2.057 58.105 56.100 -0.087 0.000 0.935 135 R CB -0.829 29.455 30.300 -0.026 0.000 0.842 135 R HN 0.256 nan 8.270 nan 0.000 0.430 136 G N 0.597 109.315 108.800 -0.136 0.000 2.418 136 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 136 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 136 G C 1.520 176.283 174.900 -0.229 0.000 1.158 136 G CA 0.925 45.928 45.100 -0.163 0.000 0.771 136 G HN 0.272 nan 8.290 nan 0.000 0.545 137 M N 0.070 119.487 119.600 -0.306 0.000 2.159 137 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 137 M C 2.658 178.681 176.300 -0.460 0.000 1.063 137 M CA 0.961 55.987 55.300 -0.457 0.000 1.110 137 M CB -0.322 31.891 32.600 -0.644 0.000 1.374 137 M HN 0.125 nan 8.290 nan 0.000 0.411 138 V N 0.178 119.871 119.914 -0.369 0.000 2.358 138 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 138 V C 2.194 178.125 176.094 -0.273 0.000 1.047 138 V CA 1.689 63.820 62.300 -0.282 0.000 1.035 138 V CB -0.817 30.832 31.823 -0.290 0.000 0.658 138 V HN 0.507 nan 8.190 nan 0.000 0.452 139 Q N -0.112 119.554 119.800 -0.224 0.000 2.096 139 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 139 Q C 1.776 177.693 176.000 -0.139 0.000 0.982 139 Q CA 1.822 57.529 55.803 -0.159 0.000 0.850 139 Q CB -0.216 28.449 28.738 -0.122 0.000 0.901 139 Q HN 0.634 nan 8.270 nan 0.000 0.422 140 D N -0.762 119.552 120.400 -0.144 0.000 2.349 140 D HA 0.017 4.656 4.640 -0.001 0.000 0.224 140 D C 0.319 176.590 176.300 -0.049 0.000 1.029 140 D CA 0.246 54.194 54.000 -0.086 0.000 0.879 140 D CB -0.030 40.722 40.800 -0.080 0.000 0.906 140 D HN 0.212 nan 8.370 nan 0.000 0.528 141 c N 0.917 119.447 118.600 -0.117 0.000 4.235 141 c HA -0.228 4.342 4.570 -0.001 0.000 0.301 141 c C 0.211 174.370 174.090 0.116 0.000 1.409 141 c CA 0.048 56.324 56.329 -0.088 0.000 2.024 141 c CB -2.768 39.654 42.510 -0.146 0.000 1.286 141 c HN 0.450 nan 8.230 nan 0.000 0.746 142 F N -0.380 119.482 119.950 -0.147 0.000 2.689 142 F HA 0.454 4.980 4.527 -0.002 0.000 0.332 142 F C -0.574 175.090 175.800 -0.227 0.000 1.209 142 F CA -0.983 56.962 58.000 -0.091 0.000 1.028 142 F CB 0.893 39.829 39.000 -0.106 0.000 1.291 142 F HN 0.143 nan 8.300 nan 0.000 0.500 143 Y N 6.759 127.259 120.300 0.334 0.000 2.518 143 Y HA 0.410 4.959 4.550 -0.001 0.000 0.344 143 Y C -0.589 175.130 175.900 -0.303 0.000 0.982 143 Y CA -0.554 57.502 58.100 -0.074 0.000 1.234 143 Y CB 1.202 39.798 38.460 0.227 0.000 1.114 143 Y HN 0.422 nan 8.280 nan 0.000 0.515 144 L N 5.187 125.941 121.223 -0.782 0.000 2.322 144 L HA 0.683 5.023 4.340 -0.001 0.000 0.281 144 L C -1.576 174.746 176.870 -0.913 0.000 1.014 144 L CA -0.665 53.713 54.840 -0.770 0.000 0.815 144 L CB 0.385 41.814 42.059 -1.050 0.000 1.247 144 L HN 0.297 nan 8.230 nan 0.000 0.421 145 F N 1.958 121.731 119.950 -0.295 0.000 2.631 145 F HA 0.745 5.271 4.527 -0.001 0.000 0.328 145 F C -0.218 175.404 175.800 -0.297 0.000 1.067 145 F CA -0.655 57.141 58.000 -0.340 0.000 0.969 145 F CB 1.810 40.629 39.000 -0.301 0.000 1.332 145 F HN 0.546 nan 8.300 nan 0.000 0.490 146 E N 0.882 121.009 120.200 -0.122 0.000 2.413 146 E HA 0.787 5.136 4.350 -0.001 0.000 0.277 146 E C -1.369 175.201 176.600 -0.050 0.000 0.958 146 E CA -1.177 55.165 56.400 -0.096 0.000 0.779 146 E CB 3.272 32.898 29.700 -0.124 0.000 1.278 146 E HN 0.727 nan 8.360 nan 0.000 0.456 147 M N -0.280 119.327 119.600 0.011 0.000 2.895 147 M HA 0.556 5.035 4.480 -0.001 0.000 0.271 147 M C -2.163 174.169 176.300 0.055 0.000 1.174 147 M CA -0.953 54.385 55.300 0.063 0.000 0.816 147 M CB 2.298 34.953 32.600 0.093 0.000 1.647 147 M HN 0.290 nan 8.290 nan 0.000 0.506 148 D N 1.355 121.801 120.400 0.076 0.000 2.252 148 D HA 0.782 5.421 4.640 -0.001 0.000 0.245 148 D C -1.384 174.967 176.300 0.085 0.000 1.009 148 D CA 0.002 54.050 54.000 0.080 0.000 0.870 148 D CB 2.165 43.019 40.800 0.089 0.000 1.251 148 D HN 0.694 nan 8.370 nan 0.000 0.460 149 S N -0.613 115.133 115.700 0.077 0.000 2.560 149 S HA 0.179 4.648 4.470 -0.001 0.000 0.283 149 S C 0.440 175.071 174.600 0.052 0.000 1.141 149 S CA -0.547 57.697 58.200 0.072 0.000 0.902 149 S CB 0.902 64.144 63.200 0.070 0.000 1.104 149 S HN 0.280 nan 8.310 nan 0.000 0.454 150 S N 4.048 119.770 115.700 0.037 0.000 2.555 150 S HA 0.069 4.538 4.470 -0.001 0.000 0.230 150 S C 1.573 176.177 174.600 0.006 0.000 0.978 150 S CA 0.280 58.485 58.200 0.009 0.000 0.934 150 S CB -0.569 62.625 63.200 -0.011 0.000 0.766 150 S HN 0.692 nan 8.310 nan 0.000 0.533 151 L N 0.530 121.765 121.223 0.020 0.000 2.291 151 L HA 0.141 4.480 4.340 -0.001 0.000 0.214 151 L C 2.660 179.538 176.870 0.013 0.000 1.120 151 L CA 0.921 55.769 54.840 0.013 0.000 0.799 151 L CB -0.481 41.592 42.059 0.023 0.000 0.925 151 L HN 0.474 nan 8.230 nan 0.000 0.446 152 A N -1.340 121.497 122.820 0.028 0.000 2.251 152 A HA 0.065 4.385 4.320 -0.001 0.000 0.209 152 A C 0.913 178.499 177.584 0.003 0.000 1.187 152 A CA -0.226 51.830 52.037 0.031 0.000 0.823 152 A CB -0.537 18.513 19.000 0.084 0.000 0.846 152 A HN 0.392 nan 8.150 nan 0.000 0.486 153 c N 0.621 119.219 118.600 -0.004 0.000 2.539 153 c HA 0.645 5.214 4.570 -0.001 0.000 0.392 153 c C 0.897 174.965 174.090 -0.037 0.000 1.269 153 c CA -0.406 55.912 56.329 -0.018 0.000 2.250 153 c CB 0.593 43.091 42.510 -0.020 0.000 2.584 153 c HN 0.513 nan 8.230 nan 0.000 0.589 154 S N 0.000 115.673 115.700 -0.045 0.000 2.498 154 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 154 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 154 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517