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 3k42_1_B DATA FIRST_RESID 5 DATA SEQUENCE TcDLVGXXXX ESEKQLALLK 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 0.000 174.722 174.700 0.037 0.000 1.109 5 T CA 0.000 62.002 62.100 -0.164 0.000 1.349 5 T CB 0.000 68.805 68.868 -0.106 0.000 0.612 6 c N 2.665 121.242 118.600 -0.038 0.000 2.657 6 c HA 0.487 5.061 4.570 0.007 0.000 0.420 6 c C -0.207 173.960 174.090 0.128 0.000 1.323 6 c CA -0.020 56.398 56.329 0.147 0.000 1.894 6 c CB -0.788 41.795 42.510 0.121 0.000 2.681 6 c HN 0.656 nan 8.230 nan 0.000 0.613 7 D N 2.659 123.140 120.400 0.135 0.000 2.408 7 D HA 0.417 5.061 4.640 0.007 0.000 0.243 7 D C -0.177 176.169 176.300 0.077 0.000 1.075 7 D CA -0.139 53.909 54.000 0.080 0.000 0.832 7 D CB 1.054 41.882 40.800 0.047 0.000 1.162 7 D HN 0.379 nan 8.370 nan 0.000 0.515 8 L N 1.316 122.574 121.223 0.058 0.000 2.456 8 L HA 0.163 4.507 4.340 0.007 0.000 0.272 8 L C 0.362 177.259 176.870 0.045 0.000 1.189 8 L CA -0.583 54.285 54.840 0.046 0.000 0.846 8 L CB 0.653 42.725 42.059 0.022 0.000 1.111 8 L HN 0.033 nan 8.230 nan 0.000 0.475 9 V N 2.973 122.918 119.914 0.052 0.000 2.470 9 V HA 0.609 4.734 4.120 0.007 0.000 0.276 9 V C 0.718 176.842 176.094 0.049 0.000 1.040 9 V CA 0.731 63.065 62.300 0.057 0.000 1.008 9 V CB 0.236 32.108 31.823 0.081 0.000 0.990 9 V HN 1.045 nan 8.190 nan 0.000 0.477 16 S N 3.025 118.727 115.700 0.002 0.000 2.222 16 S HA 0.152 4.626 4.470 0.007 0.000 0.173 16 S C 0.402 174.997 174.600 -0.008 0.000 1.466 16 S CA -0.461 57.737 58.200 -0.002 0.000 1.184 16 S CB 0.079 63.272 63.200 -0.012 0.000 1.168 16 S HN 0.528 nan 8.310 nan 0.000 0.475 17 E N 1.284 121.484 120.200 -0.001 0.000 2.401 17 E HA -0.273 4.081 4.350 0.007 0.000 0.204 17 E C 1.682 178.278 176.600 -0.007 0.000 1.036 17 E CA 1.046 57.445 56.400 -0.001 0.000 0.856 17 E CB 0.015 29.716 29.700 0.002 0.000 0.770 17 E HN 0.631 nan 8.360 nan 0.000 0.527 18 K N 0.981 121.374 120.400 -0.012 0.000 2.057 18 K HA -0.193 4.131 4.320 0.007 0.000 0.206 18 K C 2.035 178.613 176.600 -0.035 0.000 1.050 18 K CA 1.326 57.602 56.287 -0.019 0.000 0.935 18 K CB 0.129 32.621 32.500 -0.013 0.000 0.715 18 K HN 0.092 nan 8.250 nan 0.000 0.439 19 Q N 0.239 120.006 119.800 -0.055 0.000 2.123 19 Q HA -0.075 4.270 4.340 0.007 0.000 0.199 19 Q C 2.202 178.184 176.000 -0.030 0.000 0.966 19 Q CA 1.072 56.826 55.803 -0.082 0.000 0.845 19 Q CB 0.011 28.671 28.738 -0.129 0.000 0.907 19 Q HN 0.336 nan 8.270 nan 0.000 0.439 20 L N 0.247 121.463 121.223 -0.011 0.000 2.012 20 L HA -0.224 4.120 4.340 0.007 0.000 0.210 20 L C 2.516 179.396 176.870 0.017 0.000 1.073 20 L CA 1.152 56.000 54.840 0.013 0.000 0.748 20 L CB -0.606 41.462 42.059 0.014 0.000 0.891 20 L HN 0.227 nan 8.230 nan 0.000 0.431 21 A N -0.036 122.785 122.820 0.003 0.000 1.933 21 A HA -0.179 4.145 4.320 0.007 0.000 0.218 21 A C 2.226 179.810 177.584 0.000 0.000 1.175 21 A CA 1.425 53.461 52.037 -0.001 0.000 0.628 21 A CB -0.677 18.317 19.000 -0.009 0.000 0.814 21 A HN 0.380 nan 8.150 nan 0.000 0.444 22 L N -0.625 120.597 121.223 -0.002 0.000 2.046 22 L HA -0.167 4.177 4.340 0.007 0.000 0.208 22 L C 2.405 179.299 176.870 0.041 0.000 1.077 22 L CA 0.602 55.445 54.840 0.005 0.000 0.747 22 L CB -0.535 41.515 42.059 -0.014 0.000 0.896 22 L HN 0.289 nan 8.230 nan 0.000 0.432 23 L N 0.163 121.427 121.223 0.068 0.000 2.079 23 L HA -0.216 4.128 4.340 0.007 0.000 0.210 23 L C 2.514 179.471 176.870 0.145 0.000 1.081 23 L CA 1.827 56.762 54.840 0.158 0.000 0.752 23 L CB -1.035 41.127 42.059 0.172 0.000 0.896 23 L HN 0.324 nan 8.230 nan 0.000 0.433 24 K N -0.650 119.783 120.400 0.055 0.000 2.097 24 K HA -0.158 4.166 4.320 0.007 0.000 0.205 24 K C 2.102 178.650 176.600 -0.088 0.000 1.050 24 K CA 0.694 56.965 56.287 -0.027 0.000 0.938 24 K CB -0.099 32.392 32.500 -0.016 0.000 0.718 24 K HN 0.163 nan 8.250 nan 0.000 0.442 25 R N 0.756 121.230 120.500 -0.043 0.000 2.193 25 R HA -0.099 4.245 4.340 0.007 0.000 0.229 25 R C 1.380 177.641 176.300 -0.065 0.000 1.110 25 R CA 0.897 56.967 56.100 -0.050 0.000 0.988 25 R CB 0.090 30.376 30.300 -0.023 0.000 0.871 25 R HN 0.053 nan 8.270 nan 0.000 0.458 26 L N 0.370 121.562 121.223 -0.052 0.000 2.585 26 L HA 0.032 4.376 4.340 0.007 0.000 0.226 26 L C 2.077 178.772 176.870 -0.291 0.000 1.113 26 L CA 1.087 55.909 54.840 -0.029 0.000 0.876 26 L CB 0.153 42.303 42.059 0.152 0.000 1.072 26 L HN 0.221 nan 8.230 nan 0.000 0.468 27 T N -3.094 111.021 114.554 -0.732 0.000 2.897 27 T HA -0.092 4.262 4.350 0.007 0.000 0.271 27 T C -0.486 173.726 174.700 -0.813 0.000 1.084 27 T CA 0.709 61.804 62.100 -1.674 0.000 1.123 27 T CB -1.272 66.866 68.868 -1.217 0.000 0.865 27 T HN 0.161 nan 8.240 nan 0.000 0.496 28 P HA 0.146 nan 4.420 nan 0.000 0.228 28 P C 1.120 178.370 177.300 -0.083 0.000 1.151 28 P CA 0.667 63.657 63.100 -0.183 0.000 0.770 28 P CB -0.197 31.440 31.700 -0.104 0.000 0.786 29 L N -3.678 117.524 121.223 -0.034 0.000 2.554 29 L HA 0.106 4.450 4.340 0.007 0.000 0.225 29 L C 1.708 178.707 176.870 0.215 0.000 1.104 29 L CA -0.017 54.907 54.840 0.139 0.000 0.866 29 L CB -0.608 41.599 42.059 0.247 0.000 1.047 29 L HN -0.107 nan 8.230 nan 0.000 0.468 30 F N 1.419 121.338 119.950 -0.051 0.000 2.087 30 F HA -0.270 4.262 4.527 0.007 0.000 0.299 30 F C 2.483 178.195 175.800 -0.147 0.000 1.100 30 F CA 1.301 59.235 58.000 -0.110 0.000 1.226 30 F CB -0.937 38.000 39.000 -0.106 0.000 0.983 30 F HN 0.227 nan 8.300 nan 0.000 0.479 31 Q N -0.208 119.636 119.800 0.074 0.000 2.451 31 Q HA -0.027 4.318 4.340 0.007 0.000 0.206 31 Q C 0.432 176.356 176.000 -0.125 0.000 0.947 31 Q CA 0.344 56.125 55.803 -0.038 0.000 0.937 31 Q CB 0.124 28.842 28.738 -0.033 0.000 1.025 31 Q HN 0.331 nan 8.270 nan 0.000 0.511 32 K N 0.460 120.759 120.400 -0.170 0.000 2.126 32 K HA 0.317 4.641 4.320 0.007 0.000 0.257 32 K C -0.330 175.940 176.600 -0.550 0.000 1.007 32 K CA -0.130 55.931 56.287 -0.377 0.000 0.928 32 K CB 1.346 33.553 32.500 -0.487 0.000 1.013 32 K HN -0.191 nan 8.250 nan 0.000 0.473 33 S N 1.462 116.757 115.700 -0.675 0.000 2.561 33 S HA 0.565 5.039 4.470 0.007 0.000 0.303 33 S C -1.480 172.707 174.600 -0.689 0.000 1.110 33 S CA -0.787 57.078 58.200 -0.558 0.000 1.034 33 S CB 0.269 63.296 63.200 -0.288 0.000 1.010 33 S HN 0.372 nan 8.310 nan 0.000 0.482 34 F N 2.716 122.534 119.950 -0.220 0.000 2.469 34 F HA 0.674 5.205 4.527 0.007 0.000 0.332 34 F C 0.501 176.209 175.800 -0.154 0.000 1.103 34 F CA -0.667 57.215 58.000 -0.196 0.000 0.979 34 F CB 1.479 40.248 39.000 -0.386 0.000 1.137 34 F HN 0.395 nan 8.300 nan 0.000 0.463 35 E N 1.472 121.846 120.200 0.291 0.000 2.356 35 E HA 0.529 4.883 4.350 0.007 0.000 0.275 35 E C -1.793 175.142 176.600 0.559 0.000 0.904 35 E CA -0.446 56.182 56.400 0.381 0.000 0.757 35 E CB 2.431 32.257 29.700 0.210 0.000 1.232 35 E HN 0.565 nan 8.360 nan 0.000 0.442 36 S N 1.816 117.869 115.700 0.588 0.000 2.566 36 S HA 0.535 5.009 4.470 0.007 0.000 0.273 36 S C -1.519 173.316 174.600 0.391 0.000 1.157 36 S CA -0.409 58.047 58.200 0.427 0.000 0.938 36 S CB 1.369 64.753 63.200 0.307 0.000 1.087 36 S HN 0.361 nan 8.310 nan 0.000 0.474 37 T N 3.938 118.654 114.554 0.271 0.000 2.779 37 T HA 0.672 5.027 4.350 0.007 0.000 0.280 37 T C -0.289 174.541 174.700 0.216 0.000 0.987 37 T CA -0.521 61.727 62.100 0.247 0.000 0.966 37 T CB 1.139 70.105 68.868 0.163 0.000 0.933 37 T HN 0.968 nan 8.240 nan 0.000 0.442 38 V N -0.127 119.946 119.914 0.265 0.000 2.914 38 V HA 1.068 5.192 4.120 0.007 0.000 0.314 38 V C 0.167 176.386 176.094 0.208 0.000 1.084 38 V CA -0.505 61.915 62.300 0.200 0.000 0.963 38 V CB 0.999 32.927 31.823 0.176 0.000 1.025 38 V HN 1.348 nan 8.190 nan 0.000 0.432 39 G N 2.036 110.921 108.800 0.142 0.000 2.690 39 G HA2 0.288 4.252 3.960 0.007 0.000 0.686 39 G HA3 0.288 4.252 3.960 0.007 0.000 0.686 39 G C -0.945 174.014 174.900 0.098 0.000 1.277 39 G CA -0.115 45.067 45.100 0.136 0.000 0.799 39 G HN 1.609 nan 8.290 nan 0.000 0.613 40 Q N -0.088 119.758 119.800 0.077 0.000 2.333 40 Q HA 0.797 5.141 4.340 0.007 0.000 0.266 40 Q C 0.863 176.889 176.000 0.042 0.000 1.053 40 Q CA -0.238 55.597 55.803 0.052 0.000 0.890 40 Q CB 0.643 29.405 28.738 0.040 0.000 1.337 40 Q HN 1.772 nan 8.270 nan 0.000 0.474 41 S N 0.285 116.000 115.700 0.025 0.000 2.589 41 S HA 0.128 4.602 4.470 0.007 0.000 0.256 41 S C -1.949 172.659 174.600 0.013 0.000 1.383 41 S CA -0.675 57.531 58.200 0.010 0.000 0.983 41 S CB -1.410 61.793 63.200 0.005 0.000 0.908 41 S HN 0.671 nan 8.310 nan 0.000 0.572 42 P HA 0.017 nan 4.420 nan 0.000 0.224 42 P C -0.919 176.388 177.300 0.011 0.000 1.015 42 P CA 1.134 64.232 63.100 -0.004 0.000 0.910 42 P CB -0.829 30.870 31.700 -0.002 0.000 0.849 43 D N 2.316 122.708 120.400 -0.012 0.000 3.385 43 D HA 0.024 4.668 4.640 0.007 0.000 0.128 43 D C -0.345 175.974 176.300 0.032 0.000 0.834 43 D CA -0.150 53.869 54.000 0.032 0.000 1.906 43 D CB -0.813 40.049 40.800 0.103 0.000 1.914 43 D HN 0.310 nan 8.370 nan 0.000 0.878 44 M N 1.889 121.433 119.600 -0.094 0.000 2.323 44 M HA 0.224 4.708 4.480 0.007 0.000 0.278 44 M C -1.886 174.279 176.300 -0.225 0.000 1.069 44 M CA -0.466 54.820 55.300 -0.024 0.000 0.950 44 M CB 2.180 34.763 32.600 -0.028 0.000 1.879 44 M HN 0.199 nan 8.290 nan 0.000 0.491 45 Y N 0.261 120.588 120.300 0.045 0.000 2.462 45 Y HA 0.597 5.152 4.550 0.007 0.000 0.346 45 Y C 0.089 175.963 175.900 -0.043 0.000 0.976 45 Y CA -0.687 57.386 58.100 -0.044 0.000 1.044 45 Y CB 2.339 40.748 38.460 -0.084 0.000 1.230 45 Y HN 0.555 nan 8.280 nan 0.000 0.455 46 S N 2.450 118.146 115.700 -0.007 0.000 2.478 46 S HA 0.592 5.066 4.470 0.007 0.000 0.312 46 S C -1.714 172.856 174.600 -0.051 0.000 1.094 46 S CA -0.451 57.786 58.200 0.063 0.000 1.081 46 S CB 0.140 63.380 63.200 0.068 0.000 1.007 46 S HN 0.480 nan 8.310 nan 0.000 0.475 47 Y N 3.130 123.626 120.300 0.327 0.000 2.331 47 Y HA 0.537 5.091 4.550 0.008 0.000 0.338 47 Y C -0.023 176.095 175.900 0.364 0.000 0.992 47 Y CA -0.766 57.560 58.100 0.378 0.000 1.121 47 Y CB 1.605 40.403 38.460 0.562 0.000 1.184 47 Y HN 0.353 nan 8.280 nan 0.000 0.469 48 V N 5.488 125.594 119.914 0.320 0.000 2.409 48 V HA 0.358 4.482 4.120 0.007 0.000 0.291 48 V C -0.912 175.263 176.094 0.134 0.000 1.020 48 V CA -0.895 61.510 62.300 0.174 0.000 0.848 48 V CB 1.234 33.108 31.823 0.085 0.000 0.990 48 V HN 0.559 nan 8.190 nan 0.000 0.430 49 F N 5.963 125.787 119.950 -0.211 0.000 2.551 49 F HA 0.839 5.369 4.527 0.006 0.000 0.316 49 F C -0.317 175.443 175.800 -0.067 0.000 1.089 49 F CA -0.867 56.986 58.000 -0.245 0.000 0.915 49 F CB 1.622 40.204 39.000 -0.695 0.000 1.186 49 F HN 0.394 nan 8.300 nan 0.000 0.456 50 R N 3.758 123.825 120.500 -0.722 0.000 2.740 50 R HA 0.583 4.927 4.340 0.007 0.000 0.273 50 R C -1.888 174.012 176.300 -0.667 0.000 0.998 50 R CA -1.229 54.463 56.100 -0.680 0.000 0.900 50 R CB 2.406 32.498 30.300 -0.345 0.000 1.223 50 R HN 0.481 nan 8.270 nan 0.000 0.466 51 V N 1.888 121.519 119.914 -0.470 0.000 2.334 51 V HA 0.066 4.190 4.120 0.007 0.000 0.267 51 V C 0.451 176.269 176.094 -0.460 0.000 1.040 51 V CA -0.474 61.710 62.300 -0.192 0.000 0.866 51 V CB 0.754 32.620 31.823 0.072 0.000 1.019 51 V HN 1.035 nan 8.190 nan 0.000 0.468 52 c N 4.975 123.293 118.600 -0.470 0.000 4.365 52 c HA -0.126 4.448 4.570 0.007 0.000 0.299 52 c C 0.761 173.991 174.090 -1.433 0.000 1.409 52 c CA 0.423 56.165 56.329 -0.978 0.000 2.007 52 c CB -2.567 39.263 42.510 -1.135 0.000 1.264 52 c HN 0.877 nan 8.230 nan 0.000 0.777 53 R N -0.154 119.561 120.500 -1.308 0.000 2.680 53 R HA 0.379 4.723 4.340 0.007 0.000 0.269 53 R C -0.398 175.588 176.300 -0.524 0.000 1.026 53 R CA -0.697 54.847 56.100 -0.926 0.000 0.889 53 R CB 0.657 30.659 30.300 -0.496 0.000 1.241 53 R HN 0.280 nan 8.270 nan 0.000 0.463 54 E N 1.209 121.305 120.200 -0.173 0.000 2.558 54 E HA 0.016 4.370 4.350 0.007 0.000 0.255 54 E C 0.277 176.849 176.600 -0.045 0.000 0.968 54 E CA 0.353 56.785 56.400 0.054 0.000 0.939 54 E CB 0.947 30.663 29.700 0.026 0.000 0.921 54 E HN 0.668 nan 8.360 nan 0.000 0.477 55 A N 3.829 126.644 122.820 -0.009 0.000 2.055 55 A HA 0.253 4.577 4.320 0.007 0.000 0.205 55 A C 1.040 178.609 177.584 -0.025 0.000 1.235 55 A CA 0.773 52.789 52.037 -0.034 0.000 0.822 55 A CB 0.334 19.335 19.000 0.002 0.000 0.903 55 A HN 0.534 nan 8.150 nan 0.000 0.473 56 G N -1.443 107.345 108.800 -0.020 0.000 2.522 56 G HA2 0.471 4.435 3.960 0.007 0.000 0.304 56 G HA3 0.471 4.435 3.960 0.007 0.000 0.304 56 G C 0.026 174.874 174.900 -0.087 0.000 1.210 56 G CA -0.212 44.869 45.100 -0.032 0.000 0.960 56 G HN 0.244 nan 8.290 nan 0.000 0.497 57 Q N -1.300 118.402 119.800 -0.163 0.000 2.189 57 Q HA 0.139 4.483 4.340 0.007 0.000 0.223 57 Q C -0.039 175.599 176.000 -0.604 0.000 0.828 57 Q CA 0.008 55.599 55.803 -0.354 0.000 0.967 57 Q CB 0.725 29.207 28.738 -0.426 0.000 1.139 57 Q HN 0.644 nan 8.270 nan 0.000 0.497 58 H N -0.994 118.065 119.070 -0.018 0.000 3.007 58 H HA 0.221 4.781 4.556 0.007 0.000 0.251 58 H C 0.043 175.357 175.328 -0.024 0.000 1.188 58 H CA 0.116 56.153 56.048 -0.019 0.000 1.017 58 H CB 0.929 30.681 29.762 -0.016 0.000 1.805 58 H HN 0.087 nan 8.280 nan 0.000 0.659 59 S N -0.189 115.529 115.700 0.029 0.000 2.671 59 S HA 0.642 5.116 4.470 0.007 0.000 0.299 59 S C -0.259 174.322 174.600 -0.031 0.000 1.116 59 S CA -0.890 57.308 58.200 -0.003 0.000 0.912 59 S CB 3.232 66.422 63.200 -0.016 0.000 1.130 59 S HN 0.040 nan 8.310 nan 0.000 0.501 60 S N -0.435 115.230 115.700 -0.057 0.000 2.779 60 S HA 0.613 5.087 4.470 0.007 0.000 0.293 60 S C 0.534 175.035 174.600 -0.164 0.000 1.150 60 S CA 0.283 58.436 58.200 -0.078 0.000 1.057 60 S CB 0.193 63.355 63.200 -0.065 0.000 1.021 60 S HN 2.391 nan 8.310 nan 0.000 0.485 61 G N 2.776 111.445 108.800 -0.218 0.000 2.141 61 G HA2 -0.096 3.869 3.960 0.007 0.000 0.231 61 G HA3 -0.096 3.869 3.960 0.007 0.000 0.231 61 G C 0.273 174.777 174.900 -0.659 0.000 0.984 61 G CA -0.036 44.685 45.100 -0.631 0.000 0.660 61 G HN 1.380 nan 8.290 nan 0.000 0.525 62 A N 0.094 122.775 122.820 -0.232 0.000 2.409 62 A HA 0.706 5.030 4.320 0.007 0.000 0.262 62 A C 1.516 179.102 177.584 0.004 0.000 1.113 62 A CA 1.168 53.121 52.037 -0.140 0.000 0.790 62 A CB 0.883 19.845 19.000 -0.062 0.000 1.046 62 A HN 1.419 nan 8.150 nan 0.000 0.496 63 G N 0.956 109.672 108.800 -0.141 0.000 2.656 63 G HA2 0.401 4.365 3.960 0.007 0.000 0.211 63 G HA3 0.401 4.365 3.960 0.007 0.000 0.211 63 G C 0.139 175.125 174.900 0.143 0.000 1.137 63 G CA 0.346 45.304 45.100 -0.237 0.000 0.802 63 G HN 0.706 nan 8.290 nan 0.000 0.527 64 L N 1.035 122.341 121.223 0.139 0.000 2.543 64 L HA 0.578 4.922 4.340 0.007 0.000 0.265 64 L C -1.103 175.810 176.870 0.071 0.000 0.945 64 L CA -1.039 53.904 54.840 0.172 0.000 0.869 64 L CB 2.321 44.484 42.059 0.173 0.000 1.294 64 L HN 0.024 nan 8.230 nan 0.000 0.405 65 V N 1.309 121.273 119.914 0.084 0.000 3.001 65 V HA 0.624 4.748 4.120 0.007 0.000 0.314 65 V C -1.071 175.063 176.094 0.066 0.000 1.099 65 V CA -0.630 61.699 62.300 0.049 0.000 0.989 65 V CB 1.826 33.666 31.823 0.029 0.000 1.040 65 V HN 0.902 nan 8.190 nan 0.000 0.434 66 Q N 2.031 121.825 119.800 -0.009 0.000 2.316 66 Q HA 0.685 5.029 4.340 0.007 0.000 0.264 66 Q C -1.637 174.327 176.000 -0.060 0.000 0.987 66 Q CA -0.734 54.972 55.803 -0.161 0.000 0.852 66 Q CB 1.907 30.583 28.738 -0.104 0.000 1.287 66 Q HN 0.881 nan 8.270 nan 0.000 0.448 67 I N 3.656 124.175 120.570 -0.085 0.000 2.411 67 I HA 0.195 4.369 4.170 0.007 0.000 0.284 67 I C -0.272 175.809 176.117 -0.060 0.000 1.012 67 I CA -0.574 60.713 61.300 -0.021 0.000 1.119 67 I CB 1.942 39.936 38.000 -0.010 0.000 1.261 67 I HN 0.569 nan 8.210 nan 0.000 0.448 68 Q N 6.119 125.870 119.800 -0.082 0.000 2.262 68 Q HA 0.083 4.427 4.340 0.007 0.000 0.272 68 Q C 0.764 176.617 176.000 -0.244 0.000 1.076 68 Q CA 0.144 55.740 55.803 -0.344 0.000 0.905 68 Q CB 0.832 29.439 28.738 -0.219 0.000 1.182 68 Q HN 0.540 nan 8.270 nan 0.000 0.390 69 K N 1.240 121.469 120.400 -0.284 0.000 2.211 69 K HA -0.122 4.202 4.320 0.007 0.000 0.203 69 K C 1.972 178.499 176.600 -0.122 0.000 1.050 69 K CA 1.345 57.542 56.287 -0.149 0.000 0.945 69 K CB 0.111 32.541 32.500 -0.118 0.000 0.732 69 K HN 0.619 nan 8.250 nan 0.000 0.451 70 S N 2.105 117.709 115.700 -0.160 0.000 2.382 70 S HA -0.142 4.333 4.470 0.007 0.000 0.228 70 S C 1.397 175.954 174.600 -0.071 0.000 1.027 70 S CA 1.522 59.661 58.200 -0.102 0.000 0.991 70 S CB -0.253 62.884 63.200 -0.105 0.000 0.823 70 S HN 0.450 nan 8.310 nan 0.000 0.469 71 N N -0.777 117.877 118.700 -0.077 0.000 2.082 71 N HA 0.289 5.033 4.740 0.007 0.000 0.228 71 N C 1.008 176.490 175.510 -0.047 0.000 1.341 71 N CA 0.360 53.380 53.050 -0.051 0.000 0.873 71 N CB -0.053 38.409 38.487 -0.042 0.000 1.137 71 N HN 0.605 nan 8.380 nan 0.000 0.505 72 G N 0.859 109.628 108.800 -0.051 0.000 2.148 72 G HA2 -0.372 3.592 3.960 0.007 0.000 0.254 72 G HA3 -0.372 3.592 3.960 0.007 0.000 0.254 72 G C -0.181 174.706 174.900 -0.023 0.000 0.981 72 G CA 0.340 45.425 45.100 -0.025 0.000 0.670 72 G HN 0.633 nan 8.290 nan 0.000 0.528 73 K N 1.006 121.386 120.400 -0.033 0.000 2.436 73 K HA 0.234 4.559 4.320 0.007 0.000 0.282 73 K C 0.198 176.808 176.600 0.016 0.000 1.044 73 K CA 0.151 56.427 56.287 -0.018 0.000 1.028 73 K CB 0.179 32.681 32.500 0.003 0.000 0.919 73 K HN 0.434 nan 8.250 nan 0.000 0.474 74 E N 3.862 124.078 120.200 0.027 0.000 2.113 74 E HA 0.134 4.489 4.350 0.007 0.000 0.273 74 E C -1.254 175.367 176.600 0.035 0.000 0.924 74 E CA -0.609 55.824 56.400 0.055 0.000 0.764 74 E CB 1.146 30.924 29.700 0.130 0.000 1.104 74 E HN 0.473 nan 8.360 nan 0.000 0.406 75 T N 3.413 117.981 114.554 0.023 0.000 2.794 75 T HA 0.239 4.593 4.350 0.007 0.000 0.280 75 T C -0.305 174.373 174.700 -0.036 0.000 0.987 75 T CA -0.588 61.510 62.100 -0.004 0.000 0.993 75 T CB 1.337 70.205 68.868 0.000 0.000 0.939 75 T HN 0.248 nan 8.240 nan 0.000 0.449 76 V N 4.862 124.746 119.914 -0.050 0.000 2.427 76 V HA 0.068 4.192 4.120 0.007 0.000 0.268 76 V C 1.302 177.327 176.094 -0.114 0.000 1.046 76 V CA 0.015 62.276 62.300 -0.065 0.000 0.970 76 V CB 0.898 32.684 31.823 -0.063 0.000 1.001 76 V HN 0.851 nan 8.190 nan 0.000 0.476 77 V N 4.224 124.061 119.914 -0.127 0.000 2.649 77 V HA 0.311 4.435 4.120 0.007 0.000 0.248 77 V C 1.114 177.163 176.094 -0.074 0.000 1.054 77 V CA 1.473 63.641 62.300 -0.221 0.000 1.073 77 V CB -0.162 31.507 31.823 -0.257 0.000 0.699 77 V HN 0.955 nan 8.190 nan 0.000 0.463 78 G N -0.461 108.338 108.800 -0.003 0.000 2.667 78 G HA2 0.613 4.577 3.960 0.007 0.000 0.294 78 G HA3 0.613 4.577 3.960 0.007 0.000 0.294 78 G C -1.408 173.457 174.900 -0.059 0.000 1.467 78 G CA -0.905 44.237 45.100 0.071 0.000 0.852 78 G HN 0.100 nan 8.290 nan 0.000 0.521 79 R N 0.092 120.521 120.500 -0.119 0.000 2.589 79 R HA 0.413 4.757 4.340 0.007 0.000 0.293 79 R C 0.512 176.554 176.300 -0.429 0.000 0.963 79 R CA -0.920 54.973 56.100 -0.345 0.000 0.905 79 R CB 1.369 31.488 30.300 -0.302 0.000 1.144 79 R HN 0.592 nan 8.270 nan 0.000 0.459 80 F N 0.672 120.274 119.950 -0.580 0.000 2.811 80 F HA 0.083 4.614 4.527 0.007 0.000 0.301 80 F C 1.233 176.949 175.800 -0.140 0.000 1.151 80 F CA -0.317 57.396 58.000 -0.478 0.000 1.412 80 F CB -0.168 38.523 39.000 -0.516 0.000 1.113 80 F HN 0.419 nan 8.300 nan 0.000 0.579 81 N N 1.194 119.694 118.700 -0.333 0.000 2.398 81 N HA -0.072 4.672 4.740 0.007 0.000 0.188 81 N C -0.305 175.179 175.510 -0.044 0.000 1.122 81 N CA 0.323 53.269 53.050 -0.173 0.000 0.866 81 N CB -0.343 37.980 38.487 -0.273 0.000 0.970 81 N HN 0.584 nan 8.380 nan 0.000 0.462 82 E N 0.523 120.723 120.200 -0.001 0.000 3.651 82 E HA 0.208 4.563 4.350 0.007 0.000 0.220 82 E C -0.945 175.758 176.600 0.170 0.000 1.222 82 E CA -0.285 56.156 56.400 0.068 0.000 1.114 82 E CB 0.834 30.563 29.700 0.048 0.000 1.278 82 E HN 0.063 nan 8.360 nan 0.000 0.412 83 T N 1.234 115.904 114.554 0.192 0.000 2.902 83 T HA 0.372 4.726 4.350 0.007 0.000 0.283 83 T C -0.198 174.579 174.700 0.129 0.000 1.009 83 T CA -0.454 61.797 62.100 0.252 0.000 1.051 83 T CB 1.702 70.747 68.868 0.295 0.000 0.999 83 T HN 0.172 nan 8.240 nan 0.000 0.474 84 Q N 1.415 121.276 119.800 0.101 0.000 2.359 84 Q HA 0.704 5.048 4.340 0.007 0.000 0.274 84 Q C -1.433 174.498 176.000 -0.115 0.000 1.074 84 Q CA -0.705 55.087 55.803 -0.018 0.000 0.810 84 Q CB 3.169 32.000 28.738 0.155 0.000 1.342 84 Q HN 0.614 nan 8.270 nan 0.000 0.427 85 I N 1.614 121.911 120.570 -0.454 0.000 2.722 85 I HA 0.554 4.728 4.170 0.007 0.000 0.292 85 I C -1.962 173.744 176.117 -0.686 0.000 1.267 85 I CA -0.613 60.493 61.300 -0.323 0.000 1.036 85 I CB 1.406 39.338 38.000 -0.112 0.000 1.281 85 I HN 0.549 nan 8.210 nan 0.000 0.423 86 F N 4.956 124.979 119.950 0.123 0.000 2.588 86 F HA 0.549 5.080 4.527 0.006 0.000 0.314 86 F C -0.434 175.401 175.800 0.058 0.000 1.069 86 F CA -0.586 57.480 58.000 0.111 0.000 0.931 86 F CB 1.848 40.963 39.000 0.192 0.000 1.260 86 F HN 0.360 nan 8.300 nan 0.000 0.465 87 Q N 1.188 121.026 119.800 0.063 0.000 2.330 87 Q HA 0.683 5.027 4.340 0.007 0.000 0.269 87 Q C -0.517 175.112 176.000 -0.617 0.000 1.022 87 Q CA -0.579 55.083 55.803 -0.235 0.000 0.796 87 Q CB 2.094 30.744 28.738 -0.147 0.000 1.271 87 Q HN 0.955 nan 8.270 nan 0.000 0.450 88 G N 0.709 108.657 108.800 -1.419 0.000 2.671 88 G HA2 0.231 4.195 3.960 0.007 0.000 0.275 88 G HA3 0.231 4.195 3.960 0.007 0.000 0.275 88 G C 0.737 175.113 174.900 -0.873 0.000 1.368 88 G CA 0.073 44.155 45.100 -1.696 0.000 1.044 88 G HN 0.745 nan 8.290 nan 0.000 0.543 89 S N -0.242 115.110 115.700 -0.580 0.000 2.368 89 S HA -0.133 4.341 4.470 0.007 0.000 0.224 89 S C 1.251 175.727 174.600 -0.206 0.000 1.029 89 S CA 1.687 59.735 58.200 -0.254 0.000 0.988 89 S CB -0.199 62.949 63.200 -0.087 0.000 0.838 89 S HN 0.763 nan 8.310 nan 0.000 0.462 90 N N 0.267 118.852 118.700 -0.192 0.000 2.466 90 N HA 0.182 4.926 4.740 0.007 0.000 0.272 90 N C -0.457 175.120 175.510 0.113 0.000 1.455 90 N CA -0.725 52.314 53.050 -0.018 0.000 0.875 90 N CB -0.345 38.188 38.487 0.077 0.000 1.372 90 N HN 0.832 nan 8.380 nan 0.000 0.492 91 W N -0.434 120.881 121.300 0.025 0.000 3.066 91 W HA 0.653 5.316 4.660 0.006 0.000 0.330 91 W C -2.001 174.544 176.519 0.044 0.000 1.253 91 W CA -1.011 56.351 57.345 0.029 0.000 1.187 91 W CB 0.625 30.100 29.460 0.025 0.000 1.434 91 W HN -0.278 nan 8.180 nan 0.000 0.572 92 I N 2.779 123.619 120.570 0.450 0.000 2.499 92 I HA 0.298 4.472 4.170 0.007 0.000 0.288 92 I C -0.492 175.897 176.117 0.454 0.000 1.048 92 I CA -0.992 60.519 61.300 0.352 0.000 1.062 92 I CB 2.468 40.564 38.000 0.160 0.000 1.238 92 I HN 0.397 nan 8.210 nan 0.000 0.426 93 M N 7.436 127.359 119.600 0.538 0.000 2.129 93 M HA 0.487 4.971 4.480 0.007 0.000 0.348 93 M C -1.876 174.591 176.300 0.279 0.000 1.116 93 M CA -0.700 54.830 55.300 0.384 0.000 1.022 93 M CB 1.391 34.262 32.600 0.451 0.000 1.599 93 M HN 0.481 nan 8.290 nan 0.000 0.449 94 L N 7.179 128.474 121.223 0.120 0.000 2.333 94 L HA 0.675 5.019 4.340 0.007 0.000 0.280 94 L C -1.536 175.296 176.870 -0.063 0.000 1.004 94 L CA -0.218 54.622 54.840 0.000 0.000 0.820 94 L CB 1.535 43.538 42.059 -0.094 0.000 1.247 94 L HN 0.708 nan 8.230 nan 0.000 0.416 95 I N 5.247 125.809 120.570 -0.013 0.000 2.498 95 I HA 0.323 4.497 4.170 0.007 0.000 0.290 95 I C -1.270 174.908 176.117 0.101 0.000 1.032 95 I CA -0.554 60.780 61.300 0.056 0.000 1.073 95 I CB 1.669 39.798 38.000 0.215 0.000 1.251 95 I HN 0.531 nan 8.210 nan 0.000 0.426 96 Y N 5.872 126.253 120.300 0.135 0.000 2.345 96 Y HA 0.416 4.971 4.550 0.008 0.000 0.331 96 Y C 0.230 176.187 175.900 0.095 0.000 0.959 96 Y CA -1.038 57.130 58.100 0.113 0.000 1.204 96 Y CB 1.611 40.136 38.460 0.110 0.000 1.135 96 Y HN 0.450 nan 8.280 nan 0.000 0.477 97 K N 0.772 121.319 120.400 0.244 0.000 2.416 97 K HA 0.545 4.870 4.320 0.007 0.000 0.244 97 K C 0.744 177.396 176.600 0.086 0.000 1.044 97 K CA -0.299 56.084 56.287 0.159 0.000 0.972 97 K CB 1.159 33.745 32.500 0.142 0.000 1.286 97 K HN 0.820 nan 8.250 nan 0.000 0.500 98 G N 0.055 108.892 108.800 0.061 0.000 2.160 98 G HA2 -0.234 3.730 3.960 0.007 0.000 0.251 98 G HA3 -0.234 3.730 3.960 0.007 0.000 0.251 98 G C 0.453 175.345 174.900 -0.014 0.000 1.008 98 G CA 0.195 45.304 45.100 0.015 0.000 0.724 98 G HN 0.794 nan 8.290 nan 0.000 0.514 99 G N -0.777 108.020 108.800 -0.006 0.000 2.653 99 G HA2 0.452 4.416 3.960 0.007 0.000 0.265 99 G HA3 0.452 4.416 3.960 0.007 0.000 0.265 99 G C -0.019 174.846 174.900 -0.058 0.000 1.237 99 G CA -0.030 45.040 45.100 -0.049 0.000 0.946 99 G HN 0.243 nan 8.290 nan 0.000 0.522 100 D N 0.464 120.814 120.400 -0.082 0.000 2.443 100 D HA 0.100 4.745 4.640 0.007 0.000 0.239 100 D C 0.664 176.913 176.300 -0.085 0.000 1.136 100 D CA 0.595 54.555 54.000 -0.066 0.000 0.879 100 D CB 0.746 41.508 40.800 -0.062 0.000 1.195 100 D HN 0.350 nan 8.370 nan 0.000 0.443 101 E N 1.035 121.223 120.200 -0.020 0.000 2.373 101 E HA 0.051 4.405 4.350 0.007 0.000 0.267 101 E C -0.270 176.366 176.600 0.059 0.000 1.032 101 E CA -0.220 56.202 56.400 0.037 0.000 0.889 101 E CB 0.417 30.165 29.700 0.081 0.000 0.984 101 E HN 0.320 nan 8.360 nan 0.000 0.425 102 Y N 2.020 122.395 120.300 0.125 0.000 2.597 102 Y HA -0.112 4.442 4.550 0.007 0.000 0.336 102 Y C 1.355 177.330 175.900 0.125 0.000 1.216 102 Y CA 0.314 58.509 58.100 0.157 0.000 1.463 102 Y CB 0.336 38.911 38.460 0.191 0.000 1.303 102 Y HN 0.555 nan 8.280 nan 0.000 0.576 103 D N 1.128 121.703 120.400 0.293 0.000 2.110 103 D HA -0.113 4.531 4.640 0.007 0.000 0.202 103 D C 0.415 176.786 176.300 0.119 0.000 0.975 103 D CA 1.626 55.730 54.000 0.173 0.000 0.839 103 D CB -0.110 40.779 40.800 0.147 0.000 0.996 103 D HN 0.782 nan 8.370 nan 0.000 0.464 104 N N -0.815 117.943 118.700 0.097 0.000 2.622 104 N HA 0.196 4.940 4.740 0.007 0.000 0.304 104 N C -0.923 174.295 175.510 -0.487 0.000 1.844 104 N CA -0.445 52.519 53.050 -0.144 0.000 0.886 104 N CB 0.261 38.627 38.487 -0.201 0.000 1.366 104 N HN 0.000 nan 8.380 nan 0.000 0.491 105 H N -1.698 117.394 119.070 0.037 0.000 3.014 105 H HA 0.325 4.885 4.556 0.007 0.000 0.337 105 H C -0.258 174.919 175.328 -0.252 0.000 1.320 105 H CA -0.758 55.221 56.048 -0.115 0.000 1.128 105 H CB 1.301 30.961 29.762 -0.170 0.000 1.862 105 H HN 0.224 nan 8.280 nan 0.000 0.536 106 c N 2.025 120.492 118.600 -0.221 0.000 3.592 106 c HA -0.072 4.502 4.570 0.007 0.000 0.281 106 c C 1.759 175.802 174.090 -0.078 0.000 1.400 106 c CA 1.285 57.449 56.329 -0.274 0.000 2.104 106 c CB -2.605 39.494 42.510 -0.685 0.000 1.369 106 c HN 1.470 nan 8.230 nan 0.000 0.597 107 G N 0.451 109.235 108.800 -0.026 0.000 2.258 107 G HA2 -0.360 3.604 3.960 0.007 0.000 0.274 107 G HA3 -0.360 3.604 3.960 0.007 0.000 0.274 107 G C 0.559 175.506 174.900 0.078 0.000 1.021 107 G CA 0.692 45.805 45.100 0.022 0.000 0.798 107 G HN 1.200 nan 8.290 nan 0.000 0.507 108 R N -1.444 119.131 120.500 0.125 0.000 3.502 108 R HA -0.233 4.111 4.340 0.007 0.000 0.266 108 R C 0.943 177.368 176.300 0.209 0.000 1.077 108 R CA 1.581 57.799 56.100 0.196 0.000 0.718 108 R CB -1.764 28.606 30.300 0.118 0.000 1.120 108 R HN 0.979 nan 8.270 nan 0.000 0.457 109 E N 0.397 120.757 120.200 0.266 0.000 2.345 109 E HA 0.194 4.548 4.350 0.007 0.000 0.259 109 E C -0.439 176.317 176.600 0.260 0.000 1.117 109 E CA -0.916 55.621 56.400 0.227 0.000 0.913 109 E CB 0.662 30.485 29.700 0.204 0.000 1.057 109 E HN 0.109 nan 8.360 nan 0.000 0.432 110 Q N 1.287 121.184 119.800 0.161 0.000 2.300 110 Q HA 0.073 4.417 4.340 0.007 0.000 0.280 110 Q C -0.106 175.960 176.000 0.109 0.000 1.033 110 Q CA 0.203 56.064 55.803 0.097 0.000 0.903 110 Q CB 0.702 29.484 28.738 0.073 0.000 1.195 110 Q HN 0.303 nan 8.270 nan 0.000 0.386 111 R N 1.682 122.166 120.500 -0.027 0.000 2.784 111 R HA 0.221 4.565 4.340 0.007 0.000 0.266 111 R C 0.112 176.469 176.300 0.094 0.000 1.044 111 R CA 0.285 56.358 56.100 -0.045 0.000 1.151 111 R CB 0.537 30.677 30.300 -0.267 0.000 1.037 111 R HN 0.511 nan 8.270 nan 0.000 0.478 112 R N 0.141 120.763 120.500 0.203 0.000 2.651 112 R HA 0.488 4.832 4.340 0.007 0.000 0.278 112 R C -1.949 174.506 176.300 0.259 0.000 1.010 112 R CA -0.471 55.770 56.100 0.235 0.000 0.896 112 R CB 2.013 32.491 30.300 0.297 0.000 1.211 112 R HN 0.694 nan 8.270 nan 0.000 0.456 113 A N 3.404 126.356 122.820 0.220 0.000 2.318 113 A HA 0.621 4.945 4.320 0.007 0.000 0.317 113 A C -1.189 176.465 177.584 0.117 0.000 1.159 113 A CA -0.602 51.557 52.037 0.202 0.000 0.799 113 A CB 1.712 20.794 19.000 0.137 0.000 1.194 113 A HN 0.381 nan 8.150 nan 0.000 0.479 114 V N 3.446 123.403 119.914 0.072 0.000 2.407 114 V HA 0.427 4.551 4.120 0.007 0.000 0.291 114 V C -0.582 175.496 176.094 -0.026 0.000 1.018 114 V CA -0.456 61.842 62.300 -0.003 0.000 0.842 114 V CB 1.573 33.373 31.823 -0.037 0.000 0.996 114 V HN 0.648 nan 8.190 nan 0.000 0.426 115 V N 5.974 125.823 119.914 -0.109 0.000 2.378 115 V HA 0.465 4.589 4.120 0.007 0.000 0.288 115 V C -0.068 175.976 176.094 -0.083 0.000 1.016 115 V CA -0.565 61.635 62.300 -0.168 0.000 0.840 115 V CB 1.767 33.297 31.823 -0.488 0.000 0.994 115 V HN 0.723 nan 8.190 nan 0.000 0.431 116 M N 6.185 125.745 119.600 -0.066 0.000 2.094 116 M HA 0.480 4.964 4.480 0.007 0.000 0.348 116 M C -0.479 175.830 176.300 0.015 0.000 1.267 116 M CA -0.141 55.142 55.300 -0.029 0.000 1.125 116 M CB 0.680 33.219 32.600 -0.102 0.000 1.527 116 M HN 0.415 nan 8.290 nan 0.000 0.447 117 I N 2.185 122.808 120.570 0.088 0.000 2.291 117 I HA 0.178 4.352 4.170 0.007 0.000 0.290 117 I C 0.427 176.638 176.117 0.157 0.000 1.050 117 I CA -0.131 61.228 61.300 0.099 0.000 1.245 117 I CB 0.682 38.745 38.000 0.104 0.000 1.405 117 I HN 0.521 nan 8.210 nan 0.000 0.478 118 S N 5.015 120.786 115.700 0.120 0.000 2.554 118 S HA 0.162 4.636 4.470 0.007 0.000 0.278 118 S C -0.115 174.554 174.600 0.114 0.000 1.242 118 S CA -0.645 57.641 58.200 0.143 0.000 1.051 118 S CB 1.257 64.515 63.200 0.097 0.000 0.986 118 S HN 0.797 nan 8.310 nan 0.000 0.502 119 c N 4.793 123.462 118.600 0.116 0.000 2.633 119 c HA 0.335 4.909 4.570 0.007 0.000 0.415 119 c C 0.076 174.206 174.090 0.068 0.000 1.393 119 c CA -0.348 56.026 56.329 0.074 0.000 1.700 119 c CB -1.279 41.264 42.510 0.055 0.000 2.541 119 c HN 0.825 nan 8.230 nan 0.000 0.603 120 N N 4.372 123.106 118.700 0.057 0.000 2.581 120 N HA 0.300 5.044 4.740 0.007 0.000 0.279 120 N C 0.268 175.793 175.510 0.026 0.000 1.124 120 N CA -0.426 52.664 53.050 0.066 0.000 0.833 120 N CB 0.775 39.315 38.487 0.090 0.000 1.338 120 N HN 0.802 nan 8.380 nan 0.000 0.533 121 R N 1.109 121.589 120.500 -0.034 0.000 2.343 121 R HA 0.078 4.423 4.340 0.007 0.000 0.202 121 R C 0.149 176.219 176.300 -0.383 0.000 1.023 121 R CA 0.607 56.594 56.100 -0.189 0.000 1.084 121 R CB 0.148 30.297 30.300 -0.252 0.000 0.956 121 R HN 0.502 nan 8.270 nan 0.000 0.478 122 H N -1.495 117.595 119.070 0.034 0.000 2.916 122 H HA 0.171 4.729 4.556 0.003 0.000 0.262 122 H C -0.289 175.063 175.328 0.040 0.000 1.178 122 H CA 0.181 56.249 56.048 0.033 0.000 1.090 122 H CB 1.383 31.163 29.762 0.031 0.000 1.657 122 H HN -0.053 nan 8.280 nan 0.000 0.601 123 T N 0.757 115.380 114.554 0.115 0.000 3.097 123 T HA 0.106 4.461 4.350 0.007 0.000 0.332 123 T C 0.414 175.165 174.700 0.083 0.000 1.269 123 T CA -0.547 61.616 62.100 0.104 0.000 1.076 123 T CB 1.292 70.233 68.868 0.122 0.000 1.209 123 T HN 0.059 nan 8.240 nan 0.000 0.474 124 L N 3.014 124.286 121.223 0.082 0.000 2.240 124 L HA 0.576 4.920 4.340 0.007 0.000 0.211 124 L C 0.546 177.488 176.870 0.120 0.000 1.106 124 L CA 1.574 56.460 54.840 0.076 0.000 0.793 124 L CB -0.646 41.449 42.059 0.059 0.000 0.927 124 L HN 0.906 nan 8.230 nan 0.000 0.446 125 A N -0.325 122.592 122.820 0.161 0.000 2.562 125 A HA 0.557 4.881 4.320 0.007 0.000 0.305 125 A C -1.506 176.252 177.584 0.291 0.000 1.059 125 A CA -0.666 51.522 52.037 0.252 0.000 0.835 125 A CB 0.849 20.097 19.000 0.412 0.000 1.299 125 A HN 0.199 nan 8.150 nan 0.000 0.392 126 D N 0.894 121.454 120.400 0.265 0.000 2.755 126 D HA 0.318 4.962 4.640 0.007 0.000 0.277 126 D C -0.889 175.544 176.300 0.222 0.000 1.261 126 D CA 0.110 54.266 54.000 0.260 0.000 0.759 126 D CB 0.944 41.851 40.800 0.179 0.000 1.279 126 D HN 0.650 nan 8.370 nan 0.000 0.420 127 N N 0.709 119.545 118.700 0.225 0.000 2.671 127 N HA -0.248 4.497 4.740 0.007 0.000 0.261 127 N C -0.624 175.000 175.510 0.190 0.000 1.053 127 N CA 0.504 53.661 53.050 0.178 0.000 0.732 127 N CB -1.596 36.956 38.487 0.108 0.000 0.887 127 N HN 0.314 nan 8.380 nan 0.000 0.546 128 F N 2.135 122.167 119.950 0.136 0.000 2.396 128 F HA 0.456 4.987 4.527 0.006 0.000 0.343 128 F C 0.349 176.231 175.800 0.136 0.000 1.104 128 F CA -0.565 57.498 58.000 0.106 0.000 1.161 128 F CB 0.771 39.875 39.000 0.172 0.000 1.146 128 F HN 0.342 nan 8.300 nan 0.000 0.522 129 N N 5.070 123.249 118.700 -0.868 0.000 3.171 129 N HA 0.279 5.023 4.740 0.007 0.000 0.239 129 N C -3.626 171.512 175.510 -0.621 0.000 1.275 129 N CA -1.583 51.071 53.050 -0.660 0.000 0.920 129 N CB 1.921 40.266 38.487 -0.236 0.000 1.554 129 N HN 0.141 nan 8.380 nan 0.000 0.504 130 P HA 0.106 nan 4.420 nan 0.000 0.272 130 P C -0.008 176.982 177.300 -0.516 0.000 1.223 130 P CA -0.365 62.313 63.100 -0.704 0.000 0.784 130 P CB 0.736 31.946 31.700 -0.816 0.000 0.923 131 V N 2.087 121.670 119.914 -0.552 0.000 2.125 131 V HA 0.293 4.417 4.120 0.007 0.000 0.263 131 V C 0.626 176.521 176.094 -0.332 0.000 1.365 131 V CA 0.469 62.553 62.300 -0.360 0.000 1.276 131 V CB -1.266 30.370 31.823 -0.311 0.000 1.350 131 V HN 0.868 nan 8.190 nan 0.000 0.487 132 S N 1.659 117.184 115.700 -0.292 0.000 2.671 132 S HA 0.554 5.029 4.470 0.007 0.000 0.270 132 S C -0.919 173.580 174.600 -0.168 0.000 1.166 132 S CA -1.102 56.947 58.200 -0.252 0.000 0.868 132 S CB 1.905 64.896 63.200 -0.348 0.000 1.190 132 S HN 0.340 nan 8.310 nan 0.000 0.494 133 E N -0.002 120.126 120.200 -0.120 0.000 2.664 133 E HA 0.409 4.763 4.350 0.007 0.000 0.245 133 E C -0.811 175.738 176.600 -0.086 0.000 1.016 133 E CA -0.864 55.498 56.400 -0.064 0.000 0.963 133 E CB 0.495 30.190 29.700 -0.008 0.000 1.360 133 E HN 0.588 nan 8.360 nan 0.000 0.472 134 E N 1.399 121.602 120.200 0.005 0.000 2.110 134 E HA 0.038 4.392 4.350 0.007 0.000 0.300 134 E C -0.223 176.327 176.600 -0.082 0.000 1.278 134 E CA 0.192 56.539 56.400 -0.089 0.000 1.365 134 E CB -0.545 28.994 29.700 -0.268 0.000 1.283 134 E HN 0.429 nan 8.360 nan 0.000 0.490 135 R N 0.081 120.528 120.500 -0.088 0.000 2.451 135 R HA 0.135 4.479 4.340 0.007 0.000 0.320 135 R C 0.602 176.845 176.300 -0.096 0.000 0.731 135 R CA 0.597 56.654 56.100 -0.072 0.000 0.978 135 R CB 0.036 30.326 30.300 -0.016 0.000 1.654 135 R HN 0.281 nan 8.270 nan 0.000 0.520 136 G N 0.003 108.719 108.800 -0.139 0.000 2.532 136 G HA2 0.068 4.033 3.960 0.007 0.000 0.198 136 G HA3 0.068 4.033 3.960 0.007 0.000 0.198 136 G C 1.075 175.849 174.900 -0.210 0.000 1.301 136 G CA 0.004 45.014 45.100 -0.150 0.000 0.651 136 G HN 0.034 nan 8.290 nan 0.000 0.972 137 M N 0.897 120.322 119.600 -0.291 0.000 2.117 137 M HA -0.047 4.437 4.480 0.007 0.000 0.262 137 M C 2.566 178.609 176.300 -0.428 0.000 1.065 137 M CA 1.249 56.294 55.300 -0.426 0.000 1.114 137 M CB -0.236 31.970 32.600 -0.657 0.000 1.361 137 M HN 0.097 nan 8.290 nan 0.000 0.408 138 V N 0.249 119.938 119.914 -0.375 0.000 2.358 138 V HA -0.275 3.849 4.120 0.007 0.000 0.246 138 V C 2.189 178.118 176.094 -0.275 0.000 1.047 138 V CA 1.679 63.797 62.300 -0.303 0.000 1.035 138 V CB -0.793 30.835 31.823 -0.325 0.000 0.658 138 V HN 0.526 nan 8.190 nan 0.000 0.452 139 Q N -0.275 119.395 119.800 -0.218 0.000 2.096 139 Q HA -0.230 4.114 4.340 0.007 0.000 0.204 139 Q C 1.813 177.735 176.000 -0.130 0.000 0.982 139 Q CA 1.765 57.480 55.803 -0.147 0.000 0.850 139 Q CB -0.210 28.462 28.738 -0.110 0.000 0.901 139 Q HN 0.646 nan 8.270 nan 0.000 0.422 140 D N -0.701 119.621 120.400 -0.131 0.000 2.355 140 D HA 0.009 4.654 4.640 0.007 0.000 0.218 140 D C 0.374 176.640 176.300 -0.058 0.000 1.004 140 D CA 0.277 54.227 54.000 -0.083 0.000 0.880 140 D CB 0.029 40.798 40.800 -0.053 0.000 0.911 140 D HN 0.212 nan 8.370 nan 0.000 0.528 141 c N 0.865 119.398 118.600 -0.112 0.000 4.235 141 c HA -0.249 4.325 4.570 0.007 0.000 0.301 141 c C -0.238 173.958 174.090 0.176 0.000 1.409 141 c CA -0.123 56.160 56.329 -0.077 0.000 2.024 141 c CB -2.608 39.821 42.510 -0.135 0.000 1.286 141 c HN 0.309 nan 8.230 nan 0.000 0.746 142 F N -0.029 119.844 119.950 -0.129 0.000 2.689 142 F HA 0.489 5.020 4.527 0.006 0.000 0.332 142 F C -0.640 175.049 175.800 -0.185 0.000 1.209 142 F CA -1.451 56.508 58.000 -0.067 0.000 1.028 142 F CB 0.680 39.630 39.000 -0.084 0.000 1.291 142 F HN 0.186 nan 8.300 nan 0.000 0.500 143 Y N 6.851 126.979 120.300 -0.286 0.000 2.595 143 Y HA 0.469 5.023 4.550 0.007 0.000 0.347 143 Y C -0.402 175.030 175.900 -0.779 0.000 1.025 143 Y CA -0.454 57.394 58.100 -0.421 0.000 1.295 143 Y CB 0.839 39.341 38.460 0.070 0.000 1.147 143 Y HN 0.450 nan 8.280 nan 0.000 0.515 144 L N 5.123 125.771 121.223 -0.957 0.000 2.296 144 L HA 0.641 4.985 4.340 0.007 0.000 0.286 144 L C -1.515 174.845 176.870 -0.849 0.000 1.023 144 L CA -0.530 53.813 54.840 -0.827 0.000 0.812 144 L CB 0.116 41.763 42.059 -0.687 0.000 1.223 144 L HN 0.256 nan 8.230 nan 0.000 0.421 145 F N 2.345 122.068 119.950 -0.378 0.000 2.631 145 F HA 0.721 5.251 4.527 0.006 0.000 0.328 145 F C -0.131 175.472 175.800 -0.329 0.000 1.067 145 F CA -0.651 57.111 58.000 -0.397 0.000 0.969 145 F CB 1.816 40.589 39.000 -0.378 0.000 1.332 145 F HN 0.554 nan 8.300 nan 0.000 0.490 146 E N 1.127 121.237 120.200 -0.150 0.000 2.408 146 E HA 0.780 5.134 4.350 0.007 0.000 0.275 146 E C -1.386 175.177 176.600 -0.061 0.000 0.935 146 E CA -1.145 55.191 56.400 -0.108 0.000 0.775 146 E CB 3.266 32.894 29.700 -0.119 0.000 1.277 146 E HN 0.736 nan 8.360 nan 0.000 0.455 147 M N -0.021 119.579 119.600 0.001 0.000 2.833 147 M HA 0.559 5.044 4.480 0.007 0.000 0.270 147 M C -2.151 174.178 176.300 0.050 0.000 1.209 147 M CA -0.927 54.404 55.300 0.052 0.000 0.826 147 M CB 2.379 35.017 32.600 0.064 0.000 1.657 147 M HN 0.294 nan 8.290 nan 0.000 0.492 148 D N 1.432 121.875 120.400 0.072 0.000 2.252 148 D HA 0.783 5.427 4.640 0.007 0.000 0.245 148 D C -1.377 174.975 176.300 0.087 0.000 1.009 148 D CA 0.051 54.099 54.000 0.081 0.000 0.870 148 D CB 2.155 43.009 40.800 0.090 0.000 1.251 148 D HN 0.701 nan 8.370 nan 0.000 0.460 149 S N -0.571 115.178 115.700 0.082 0.000 2.560 149 S HA 0.172 4.646 4.470 0.007 0.000 0.283 149 S C 0.611 175.245 174.600 0.058 0.000 1.141 149 S CA -0.439 57.808 58.200 0.079 0.000 0.902 149 S CB 0.892 64.139 63.200 0.079 0.000 1.104 149 S HN 0.289 nan 8.310 nan 0.000 0.454 150 S N 4.133 119.859 115.700 0.043 0.000 2.474 150 S HA 0.015 4.489 4.470 0.007 0.000 0.235 150 S C 1.674 176.280 174.600 0.010 0.000 0.997 150 S CA 0.570 58.779 58.200 0.014 0.000 0.949 150 S CB -0.637 62.560 63.200 -0.004 0.000 0.766 150 S HN 0.705 nan 8.310 nan 0.000 0.517 151 L N 0.673 121.910 121.223 0.022 0.000 2.275 151 L HA 0.091 4.436 4.340 0.007 0.000 0.215 151 L C 2.688 179.567 176.870 0.015 0.000 1.119 151 L CA 0.975 55.823 54.840 0.014 0.000 0.790 151 L CB -0.535 41.538 42.059 0.024 0.000 0.919 151 L HN 0.485 nan 8.230 nan 0.000 0.443 152 A N -1.463 121.375 122.820 0.031 0.000 2.251 152 A HA 0.091 4.415 4.320 0.007 0.000 0.209 152 A C 0.847 178.434 177.584 0.006 0.000 1.187 152 A CA -0.239 51.818 52.037 0.034 0.000 0.823 152 A CB -0.565 18.485 19.000 0.084 0.000 0.846 152 A HN 0.387 nan 8.150 nan 0.000 0.486 153 c N 0.498 119.096 118.600 -0.003 0.000 2.398 153 c HA 0.740 5.315 4.570 0.007 0.000 0.364 153 c C 0.971 175.040 174.090 -0.036 0.000 1.219 153 c CA 0.068 56.387 56.329 -0.017 0.000 2.312 153 c CB 0.883 43.383 42.510 -0.016 0.000 2.428 153 c HN 0.669 nan 8.230 nan 0.000 0.564 154 S N 0.000 115.674 115.700 -0.043 0.000 2.498 154 S HA 0.000 4.474 4.470 0.007 0.000 0.327 154 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 154 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517