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 1ak4_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPTVFFDIAV DGEPLGRVSF ELFADKVPKT AENFRALSTG EKGFGYKGSC DATA SEQUENCE FHRIIPGFMC QGGDFTRHNG TGGKSIYGEK FEDENFILKH TGPGILSMAN DATA SEQUENCE AGPNTNGSQF FICTAKTEWL DGKHVVFGKV KEGMNIVEAM ERFGSRNGKT DATA SEQUENCE SKKITIADCG QLE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.529 175.510 0.031 0.000 1.280 3 N CA 0.000 53.082 53.050 0.053 0.000 0.885 3 N CB 0.000 38.534 38.487 0.078 0.000 1.341 4 P HA 0.340 nan 4.420 nan 0.000 0.279 4 P C -1.452 175.863 177.300 0.025 0.000 1.252 4 P CA -0.792 62.327 63.100 0.033 0.000 0.811 4 P CB 1.041 32.769 31.700 0.046 0.000 1.035 5 T N 1.170 115.752 114.554 0.046 0.000 2.807 5 T HA 0.689 nan 4.350 nan 0.000 0.279 5 T C -1.100 173.673 174.700 0.120 0.000 0.993 5 T CA -0.246 61.890 62.100 0.059 0.000 0.970 5 T CB 1.932 70.826 68.868 0.044 0.000 0.950 5 T HN 0.168 8.333 8.240 0.053 0.106 0.441 6 V N -0.233 119.780 119.914 0.165 0.000 3.001 6 V HA 1.203 nan 4.120 nan 0.000 0.314 6 V C -2.291 173.965 176.094 0.270 0.000 1.099 6 V CA -3.420 59.004 62.300 0.205 0.000 0.989 6 V CB 3.147 35.081 31.823 0.185 0.000 1.040 6 V HN 0.512 8.796 8.190 0.158 0.000 0.434 7 F N -2.303 117.744 119.950 0.162 0.000 2.577 7 F HA 1.024 nan 4.527 nan 0.000 0.318 7 F C -2.354 173.700 175.800 0.425 0.000 1.065 7 F CA -3.380 54.705 58.000 0.141 0.000 0.929 7 F CB 3.449 42.498 39.000 0.082 0.000 1.237 7 F HN 0.529 8.814 8.300 -0.024 0.000 0.468 8 F N -0.413 119.712 119.950 0.292 0.000 2.520 8 F HA 0.526 nan 4.527 nan 0.000 0.322 8 F C -1.192 174.795 175.800 0.311 0.000 1.103 8 F CA -3.143 55.001 58.000 0.241 0.000 0.926 8 F CB 2.727 41.948 39.000 0.368 0.000 1.154 8 F HN 0.923 9.355 8.300 0.401 0.109 0.453 9 D N 4.092 124.764 120.400 0.454 0.000 2.443 9 D HA 0.438 nan 4.640 nan 0.000 0.221 9 D C -1.090 175.344 176.300 0.222 0.000 1.097 9 D CA -0.373 53.818 54.000 0.318 0.000 0.865 9 D CB 0.968 41.944 40.800 0.292 0.000 1.034 9 D HN 0.816 9.402 8.370 0.361 0.000 0.511 10 I N 2.987 123.678 120.570 0.203 0.000 2.474 10 I HA 0.400 nan 4.170 nan 0.000 0.287 10 I C -1.575 174.597 176.117 0.092 0.000 1.048 10 I CA -1.367 60.027 61.300 0.157 0.000 1.383 10 I CB -0.011 38.069 38.000 0.133 0.000 1.412 10 I HN 0.403 8.734 8.210 0.202 0.000 0.531 11 A N 6.538 129.398 122.820 0.066 0.000 2.401 11 A HA 0.772 nan 4.320 nan 0.000 0.310 11 A C -2.059 175.504 177.584 -0.036 0.000 1.075 11 A CA -1.620 50.429 52.037 0.021 0.000 0.746 11 A CB 3.392 22.409 19.000 0.027 0.000 1.277 11 A HN 0.656 8.859 8.150 0.088 0.000 0.425 12 V N 1.752 121.613 119.914 -0.088 0.000 2.350 12 V HA 0.330 nan 4.120 nan 0.000 0.285 12 V C -0.452 175.559 176.094 -0.139 0.000 1.014 12 V CA -1.397 60.779 62.300 -0.208 0.000 0.831 12 V CB 0.178 31.780 31.823 -0.367 0.000 1.000 12 V HN 0.756 8.912 8.190 -0.057 0.000 0.433 13 D N 8.659 128.990 120.400 -0.115 0.000 2.751 13 D HA -0.425 nan 4.640 nan 0.000 0.233 13 D C 0.240 176.520 176.300 -0.034 0.000 1.149 13 D CA 1.609 55.571 54.000 -0.063 0.000 0.682 13 D CB -1.153 39.611 40.800 -0.060 0.000 1.068 13 D HN 0.934 9.116 8.370 -0.135 0.107 0.429 14 G N -4.560 104.224 108.800 -0.025 0.000 2.383 14 G HA2 -0.506 nan 3.960 nan 0.000 0.229 14 G HA3 -0.506 nan 3.960 nan 0.000 0.229 14 G C -0.168 174.730 174.900 -0.003 0.000 1.089 14 G CA -0.031 45.064 45.100 -0.008 0.000 0.640 14 G HN 0.221 8.484 8.290 -0.029 0.010 0.510 15 E N 3.417 123.610 120.200 -0.011 0.000 2.344 15 E HA 0.176 nan 4.350 nan 0.000 0.270 15 E C -2.188 174.415 176.600 0.005 0.000 1.021 15 E CA -2.358 54.041 56.400 -0.000 0.000 0.887 15 E CB 0.079 29.779 29.700 -0.000 0.000 0.997 15 E HN -0.507 7.747 8.360 -0.023 0.093 0.429 16 P HA -0.137 nan 4.420 nan 0.000 0.266 16 P C -1.562 175.757 177.300 0.032 0.000 1.195 16 P CA 1.117 64.234 63.100 0.029 0.000 0.768 16 P CB 0.515 32.234 31.700 0.031 0.000 0.838 17 L N 3.377 124.625 121.223 0.041 0.000 2.519 17 L HA 0.442 nan 4.340 nan 0.000 0.194 17 L C -0.372 176.528 176.870 0.051 0.000 1.072 17 L CA -0.206 54.664 54.840 0.050 0.000 0.845 17 L CB 1.994 44.086 42.059 0.054 0.000 1.138 17 L HN 0.362 8.621 8.230 0.047 0.000 0.487 18 G N -3.284 105.551 108.800 0.059 0.000 2.317 18 G HA2 -0.083 nan 3.960 nan 0.000 0.293 18 G HA3 -0.083 nan 3.960 nan 0.000 0.293 18 G C -3.513 171.434 174.900 0.079 0.000 1.287 18 G CA -0.074 45.057 45.100 0.052 0.000 0.850 18 G HN -0.925 7.408 8.290 0.071 0.000 0.515 19 R N -0.679 119.855 120.500 0.057 0.000 2.494 19 R HA 0.786 nan 4.340 nan 0.000 0.305 19 R C -1.138 175.172 176.300 0.017 0.000 0.959 19 R CA -1.016 55.137 56.100 0.089 0.000 0.864 19 R CB 2.265 32.600 30.300 0.058 0.000 1.159 19 R HN 0.079 8.365 8.270 0.026 0.000 0.446 20 V N 7.260 127.179 119.914 0.010 0.000 2.459 20 V HA 0.529 nan 4.120 nan 0.000 0.295 20 V C -1.553 174.272 176.094 -0.450 0.000 1.029 20 V CA -1.422 60.726 62.300 -0.253 0.000 0.874 20 V CB 1.505 33.135 31.823 -0.322 0.000 0.985 20 V HN 0.603 8.880 8.190 0.145 0.000 0.438 21 S N 4.048 119.426 115.700 -0.537 0.000 2.578 21 S HA 0.987 nan 4.470 nan 0.000 0.301 21 S C -0.952 173.196 174.600 -0.754 0.000 1.091 21 S CA -2.369 55.545 58.200 -0.475 0.000 1.032 21 S CB 2.437 65.547 63.200 -0.150 0.000 1.064 21 S HN 0.779 8.719 8.310 -0.435 0.109 0.508 22 F N -1.036 118.812 119.950 -0.170 0.000 2.565 22 F HA 0.561 nan 4.527 nan 0.000 0.313 22 F C -1.444 174.208 175.800 -0.247 0.000 1.091 22 F CA -1.135 56.703 58.000 -0.271 0.000 0.915 22 F CB 4.025 42.781 39.000 -0.407 0.000 1.208 22 F HN 0.943 9.234 8.300 -0.015 0.000 0.453 23 E N 1.824 121.936 120.200 -0.146 0.000 2.197 23 E HA 0.642 nan 4.350 nan 0.000 0.281 23 E C -1.444 174.823 176.600 -0.555 0.000 0.995 23 E CA -1.486 54.763 56.400 -0.251 0.000 0.808 23 E CB 2.534 32.112 29.700 -0.203 0.000 1.093 23 E HN 0.670 8.929 8.360 -0.168 0.000 0.394 24 L N 5.307 126.294 121.223 -0.393 0.000 2.287 24 L HA 0.386 nan 4.340 nan 0.000 0.287 24 L C -0.047 176.649 176.870 -0.289 0.000 1.022 24 L CA -1.640 52.955 54.840 -0.409 0.000 0.814 24 L CB 1.316 43.328 42.059 -0.080 0.000 1.217 24 L HN 0.681 8.791 8.230 -0.200 0.000 0.420 25 F N 4.113 124.065 119.950 0.004 0.000 2.659 25 F HA 0.087 nan 4.527 nan 0.000 0.360 25 F C -0.030 175.798 175.800 0.046 0.000 1.218 25 F CA -2.145 55.862 58.000 0.012 0.000 1.317 25 F CB -2.877 36.115 39.000 -0.014 0.000 1.697 25 F HN 0.906 8.738 8.300 -0.586 0.116 0.637 26 A N 2.915 125.834 122.820 0.166 0.000 2.121 26 A HA -0.276 nan 4.320 nan 0.000 0.218 26 A C 0.377 178.028 177.584 0.111 0.000 1.154 26 A CA 2.340 54.452 52.037 0.125 0.000 0.679 26 A CB -0.694 18.359 19.000 0.088 0.000 0.795 26 A HN 0.054 8.298 8.150 0.122 -0.020 0.458 27 D N -4.130 116.345 120.400 0.125 0.000 2.312 27 D HA -0.158 nan 4.640 nan 0.000 0.211 27 D C 0.997 177.340 176.300 0.072 0.000 0.964 27 D CA 1.843 55.894 54.000 0.086 0.000 0.877 27 D CB -0.075 40.771 40.800 0.078 0.000 0.924 27 D HN -0.473 8.212 8.370 0.156 -0.222 0.515 28 K N -2.874 117.587 120.400 0.103 0.000 2.344 28 K HA 0.249 nan 4.320 nan 0.000 0.200 28 K C 0.684 177.332 176.600 0.080 0.000 1.132 28 K CA 0.356 56.686 56.287 0.071 0.000 0.935 28 K CB 2.945 35.477 32.500 0.053 0.000 1.089 28 K HN -0.255 7.921 8.250 0.160 0.170 0.496 29 V N -4.943 115.046 119.914 0.125 0.000 2.384 29 V HA 0.640 nan 4.120 nan 0.000 0.257 29 V C -2.270 173.892 176.094 0.114 0.000 0.969 29 V CA -3.727 58.641 62.300 0.113 0.000 0.910 29 V CB -0.904 31.011 31.823 0.153 0.000 1.150 29 V HN 0.073 8.366 8.190 0.172 0.000 0.481 30 P HA -0.213 nan 4.420 nan 0.000 0.215 30 P C 1.206 178.545 177.300 0.064 0.000 1.157 30 P CA 3.096 66.237 63.100 0.069 0.000 0.868 30 P CB 0.219 31.944 31.700 0.042 0.000 0.788 31 K N -2.466 117.954 120.400 0.033 0.000 2.147 31 K HA -0.289 nan 4.320 nan 0.000 0.205 31 K C 2.489 179.122 176.600 0.055 0.000 1.049 31 K CA 3.522 59.802 56.287 -0.013 0.000 0.936 31 K CB -0.084 32.319 32.500 -0.161 0.000 0.722 31 K HN -0.302 8.263 8.250 0.021 -0.303 0.446 32 T N 1.050 115.681 114.554 0.129 0.000 2.937 32 T HA -0.054 nan 4.350 nan 0.000 0.260 32 T C 1.725 176.405 174.700 -0.033 0.000 1.051 32 T CA 3.814 65.992 62.100 0.129 0.000 1.141 32 T CB -0.448 68.460 68.868 0.067 0.000 0.879 32 T HN -0.294 8.200 8.240 0.116 -0.185 0.459 33 A N 1.730 124.612 122.820 0.104 0.000 1.902 33 A HA -0.261 nan 4.320 nan 0.000 0.217 33 A C 1.537 179.212 177.584 0.152 0.000 1.181 33 A CA 3.321 55.474 52.037 0.193 0.000 0.623 33 A CB -0.783 18.322 19.000 0.175 0.000 0.818 33 A HN 0.279 8.508 8.150 0.131 0.000 0.443 34 E N -1.522 118.737 120.200 0.098 0.000 2.058 34 E HA -0.389 nan 4.350 nan 0.000 0.194 34 E C 1.989 178.586 176.600 -0.005 0.000 0.997 34 E CA 2.729 59.161 56.400 0.053 0.000 0.801 34 E CB -0.265 29.472 29.700 0.062 0.000 0.746 34 E HN 0.269 8.687 8.360 0.096 0.000 0.450 35 N N -0.608 118.086 118.700 -0.010 0.000 2.036 35 N HA -0.321 nan 4.740 nan 0.000 0.195 35 N C 2.015 177.531 175.510 0.010 0.000 1.037 35 N CA 3.227 56.222 53.050 -0.092 0.000 0.855 35 N CB -0.033 38.460 38.487 0.009 0.000 1.033 35 N HN -0.631 7.779 8.380 0.051 0.000 0.423 36 F N 0.564 120.498 119.950 -0.026 0.000 2.146 36 F HA -0.302 nan 4.527 nan 0.000 0.298 36 F C 1.643 177.493 175.800 0.083 0.000 1.096 36 F CA 3.424 61.489 58.000 0.108 0.000 1.275 36 F CB 0.366 39.462 39.000 0.161 0.000 1.008 36 F HN -0.570 7.849 8.300 0.199 0.000 0.480 37 R N -0.144 120.466 120.500 0.184 0.000 2.080 37 R HA -0.521 nan 4.340 nan 0.000 0.236 37 R C 1.915 178.156 176.300 -0.098 0.000 1.137 37 R CA 3.770 59.906 56.100 0.060 0.000 0.943 37 R CB -0.115 30.228 30.300 0.071 0.000 0.846 37 R HN 0.358 8.781 8.270 0.254 0.000 0.431 38 A N -1.433 121.300 122.820 -0.145 0.000 1.972 38 A HA -0.203 nan 4.320 nan 0.000 0.219 38 A C 2.480 179.842 177.584 -0.369 0.000 1.169 38 A CA 2.926 54.819 52.037 -0.240 0.000 0.635 38 A CB -0.753 18.090 19.000 -0.260 0.000 0.810 38 A HN -0.069 8.018 8.150 -0.105 0.000 0.446 39 L N -4.718 116.239 121.223 -0.443 0.000 2.291 39 L HA -0.270 nan 4.340 nan 0.000 0.214 39 L C 1.962 178.443 176.870 -0.649 0.000 1.120 39 L CA 2.422 56.833 54.840 -0.715 0.000 0.799 39 L CB -0.516 40.919 42.059 -1.039 0.000 0.925 39 L HN -0.141 7.876 8.230 -0.354 0.000 0.446 40 S N -0.903 114.574 115.700 -0.371 0.000 2.406 40 S HA -0.175 nan 4.470 nan 0.000 0.224 40 S C 0.831 175.310 174.600 -0.202 0.000 1.030 40 S CA 3.469 61.571 58.200 -0.164 0.000 0.958 40 S CB 0.126 63.277 63.200 -0.082 0.000 0.811 40 S HN -0.354 7.610 8.310 -0.346 0.138 0.489 41 T N -6.233 108.196 114.554 -0.208 0.000 3.014 41 T HA 0.129 nan 4.350 nan 0.000 0.263 41 T C 1.896 176.467 174.700 -0.215 0.000 1.078 41 T CA 0.473 62.468 62.100 -0.176 0.000 1.135 41 T CB 0.628 69.416 68.868 -0.133 0.000 0.895 41 T HN -0.471 7.642 8.240 -0.213 0.000 0.480 42 G N 3.677 112.290 108.800 -0.312 0.000 2.143 42 G HA2 -0.371 nan 3.960 nan 0.000 0.248 42 G HA3 -0.371 nan 3.960 nan 0.000 0.248 42 G C 0.509 175.203 174.900 -0.344 0.000 0.991 42 G CA 0.293 45.175 45.100 -0.363 0.000 0.689 42 G HN 0.039 8.117 8.290 -0.354 0.000 0.522 43 E N -0.466 119.548 120.200 -0.310 0.000 2.472 43 E HA -0.182 nan 4.350 nan 0.000 0.200 43 E C 0.611 177.030 176.600 -0.301 0.000 1.046 43 E CA 1.783 58.032 56.400 -0.251 0.000 0.871 43 E CB -0.485 29.099 29.700 -0.193 0.000 0.806 43 E HN -0.363 7.769 8.360 -0.301 0.047 0.533 44 K N -2.828 117.279 120.400 -0.487 0.000 2.367 44 K HA 0.086 nan 4.320 nan 0.000 0.194 44 K C 0.531 176.834 176.600 -0.494 0.000 1.027 44 K CA -0.701 55.248 56.287 -0.563 0.000 1.075 44 K CB 0.060 31.979 32.500 -0.969 0.000 0.845 44 K HN -0.308 7.524 8.250 -0.593 0.062 0.529 45 G N -0.615 107.930 108.800 -0.425 0.000 2.194 45 G HA2 -0.305 nan 3.960 nan 0.000 0.236 45 G HA3 -0.305 nan 3.960 nan 0.000 0.236 45 G C -1.084 173.731 174.900 -0.141 0.000 0.987 45 G CA 0.379 45.361 45.100 -0.195 0.000 0.635 45 G HN -0.095 7.762 8.290 -0.437 0.171 0.520 46 F N -3.543 116.264 119.950 -0.239 0.000 2.643 46 F HA 0.545 nan 4.527 nan 0.000 0.314 46 F C -1.957 173.458 175.800 -0.642 0.000 1.096 46 F CA -2.377 55.401 58.000 -0.369 0.000 0.953 46 F CB 1.310 40.146 39.000 -0.274 0.000 1.345 46 F HN -0.738 6.796 8.300 -1.145 0.079 0.468 47 G N -1.403 106.886 108.800 -0.852 0.000 2.368 47 G HA2 -0.154 nan 3.960 nan 0.000 0.269 47 G HA3 -0.154 nan 3.960 nan 0.000 0.269 47 G C -1.701 172.693 174.900 -0.843 0.000 1.291 47 G CA -0.000 44.408 45.100 -1.153 0.000 0.903 47 G HN -0.444 7.417 8.290 -0.714 0.000 0.483 48 Y N -1.219 118.825 120.300 -0.427 0.000 2.373 48 Y HA -0.184 nan 4.550 nan 0.000 0.293 48 Y C 1.087 176.842 175.900 -0.243 0.000 1.129 48 Y CA 0.797 58.744 58.100 -0.256 0.000 1.226 48 Y CB 0.591 38.852 38.460 -0.333 0.000 1.000 48 Y HN -0.062 7.812 8.280 -0.676 0.000 0.549 49 K N -0.324 120.007 120.400 -0.114 0.000 2.453 49 K HA -0.403 nan 4.320 nan 0.000 0.280 49 K C 0.811 177.386 176.600 -0.042 0.000 1.045 49 K CA 1.917 58.145 56.287 -0.097 0.000 1.059 49 K CB -0.489 31.946 32.500 -0.108 0.000 0.901 49 K HN -0.456 7.657 8.250 -0.183 0.028 0.475 50 G N 6.611 115.401 108.800 -0.016 0.000 2.234 50 G HA2 -0.313 nan 3.960 nan 0.000 0.235 50 G HA3 -0.313 nan 3.960 nan 0.000 0.235 50 G C -0.692 174.242 174.900 0.057 0.000 0.997 50 G CA 0.011 45.122 45.100 0.018 0.000 0.623 50 G HN 1.009 9.178 8.290 -0.031 0.103 0.514 51 S N 0.881 116.630 115.700 0.081 0.000 2.614 51 S HA 0.190 nan 4.470 nan 0.000 0.265 51 S C -0.439 174.210 174.600 0.083 0.000 1.303 51 S CA -0.401 57.888 58.200 0.148 0.000 1.000 51 S CB 2.077 65.405 63.200 0.212 0.000 0.935 51 S HN -0.142 7.997 8.310 0.047 0.199 0.551 52 C N -2.494 116.870 119.300 0.106 0.000 2.595 52 C HA 0.935 nan 4.460 nan 0.000 0.338 52 C C -0.150 174.852 174.990 0.021 0.000 1.219 52 C CA -3.076 56.008 59.018 0.110 0.000 1.811 52 C CB 3.328 31.150 27.740 0.137 0.000 2.313 52 C HN 0.127 8.464 8.230 0.180 0.000 0.499 53 F N 2.256 122.254 119.950 0.080 0.000 2.405 53 F HA 0.090 nan 4.527 nan 0.000 0.358 53 F C 0.163 175.972 175.800 0.015 0.000 1.151 53 F CA 0.002 58.019 58.000 0.029 0.000 1.161 53 F CB -0.499 38.522 39.000 0.034 0.000 1.245 53 F HN 0.684 9.160 8.300 0.465 0.102 0.545 54 H N 2.714 121.834 119.070 0.083 0.000 2.544 54 H HA 0.056 nan 4.556 nan 0.000 0.269 54 H C -0.529 174.852 175.328 0.089 0.000 0.970 54 H CA 0.164 56.258 56.048 0.077 0.000 1.219 54 H CB 1.060 30.844 29.762 0.036 0.000 1.421 54 H HN -0.229 8.020 8.280 -0.052 0.000 0.555 55 R N 0.224 120.423 120.500 -0.502 0.000 2.507 55 R HA 0.277 nan 4.340 nan 0.000 0.298 55 R C -2.595 173.651 176.300 -0.090 0.000 1.087 55 R CA -0.493 55.447 56.100 -0.266 0.000 0.917 55 R CB 2.169 32.245 30.300 -0.373 0.000 1.173 55 R HN -0.917 6.959 8.270 -0.582 0.045 0.472 56 I N 7.624 128.206 120.570 0.021 0.000 2.439 56 I HA 0.544 nan 4.170 nan 0.000 0.285 56 I C -1.922 174.245 176.117 0.083 0.000 1.021 56 I CA -0.749 60.589 61.300 0.063 0.000 1.091 56 I CB 3.274 41.330 38.000 0.094 0.000 1.242 56 I HN 0.886 9.022 8.210 0.036 0.096 0.439 57 I N 7.150 127.783 120.570 0.105 0.000 2.359 57 I HA 0.403 nan 4.170 nan 0.000 0.284 57 I C -2.290 173.928 176.117 0.167 0.000 1.018 57 I CA -3.437 57.961 61.300 0.163 0.000 1.173 57 I CB 1.734 39.912 38.000 0.297 0.000 1.326 57 I HN 0.608 8.864 8.210 0.076 0.000 0.462 58 P HA -0.208 nan 4.420 nan 0.000 0.260 58 P C -0.182 177.195 177.300 0.129 0.000 1.185 58 P CA 1.339 64.496 63.100 0.095 0.000 0.763 58 P CB -0.432 31.302 31.700 0.056 0.000 0.776 59 G N 3.660 112.541 108.800 0.134 0.000 2.199 59 G HA2 -0.419 nan 3.960 nan 0.000 0.254 59 G HA3 -0.419 nan 3.960 nan 0.000 0.254 59 G C -1.105 173.962 174.900 0.278 0.000 0.982 59 G CA 0.321 45.518 45.100 0.162 0.000 0.632 59 G HN 0.578 9.258 8.290 0.108 -0.326 0.529 60 F N 1.943 121.944 119.950 0.087 0.000 2.373 60 F HA 0.556 nan 4.527 nan 0.000 0.253 60 F C -2.079 173.782 175.800 0.101 0.000 0.954 60 F CA -0.165 57.898 58.000 0.105 0.000 1.136 60 F CB 2.213 41.267 39.000 0.089 0.000 1.342 60 F HN -0.137 8.259 8.300 0.299 0.084 0.701 61 M N -8.016 111.468 119.600 -0.194 0.000 2.790 61 M HA 0.341 nan 4.480 nan 0.000 0.272 61 M C -2.717 173.550 176.300 -0.055 0.000 1.168 61 M CA -0.874 54.305 55.300 -0.201 0.000 0.829 61 M CB 3.006 35.342 32.600 -0.440 0.000 1.675 61 M HN -0.462 7.827 8.290 -0.002 0.000 0.505 62 C N 0.123 119.465 119.300 0.071 0.000 2.303 62 C HA 0.690 nan 4.460 nan 0.000 0.326 62 C C -1.369 173.803 174.990 0.303 0.000 1.285 62 C CA -0.861 58.249 59.018 0.153 0.000 1.675 62 C CB 0.135 27.917 27.740 0.069 0.000 2.289 62 C HN 0.650 8.947 8.230 0.113 0.000 0.512 63 Q N 5.324 125.251 119.800 0.212 0.000 2.333 63 Q HA 0.819 nan 4.340 nan 0.000 0.267 63 Q C -1.640 174.166 176.000 -0.323 0.000 1.012 63 Q CA -1.433 54.350 55.803 -0.034 0.000 0.824 63 Q CB 3.700 32.338 28.738 -0.166 0.000 1.290 63 Q HN 0.744 9.101 8.270 0.144 0.000 0.449 64 G N 1.487 109.758 108.800 -0.881 0.000 2.911 64 G HA2 0.751 nan 3.960 nan 0.000 0.299 64 G HA3 0.751 nan 3.960 nan 0.000 0.299 64 G C -2.121 172.199 174.900 -0.966 0.000 1.283 64 G CA -0.775 43.667 45.100 -1.097 0.000 0.805 64 G HN 0.554 8.202 8.290 -1.069 0.000 0.548 65 G N -2.894 105.618 108.800 -0.479 0.000 2.195 65 G HA2 -0.456 nan 3.960 nan 0.000 0.224 65 G HA3 -0.456 nan 3.960 nan 0.000 0.224 65 G C -1.530 173.503 174.900 0.222 0.000 0.990 65 G CA 0.269 45.458 45.100 0.149 0.000 0.639 65 G HN 0.186 8.213 8.290 -0.439 0.000 0.514 66 D N 1.760 122.148 120.400 -0.020 0.000 2.517 66 D HA 0.114 nan 4.640 nan 0.000 0.220 66 D C 0.310 176.462 176.300 -0.246 0.000 1.158 66 D CA -2.395 51.472 54.000 -0.222 0.000 0.992 66 D CB -1.298 39.301 40.800 -0.335 0.000 1.058 66 D HN -0.093 8.180 8.370 -0.050 0.067 0.516 67 F N 0.931 120.801 119.950 -0.134 0.000 2.710 67 F HA 0.110 nan 4.527 nan 0.000 0.298 67 F C 0.314 175.875 175.800 -0.398 0.000 1.137 67 F CA 0.770 58.678 58.000 -0.153 0.000 1.444 67 F CB -0.627 38.389 39.000 0.026 0.000 1.111 67 F HN -0.496 7.499 8.300 -0.449 0.036 0.580 68 T N -2.576 111.650 114.554 -0.546 0.000 2.983 68 T HA -0.025 nan 4.350 nan 0.000 0.250 68 T C 1.728 176.127 174.700 -0.502 0.000 1.037 68 T CA 1.738 63.600 62.100 -0.397 0.000 1.142 68 T CB 0.018 68.673 68.868 -0.355 0.000 0.876 68 T HN -0.413 7.337 8.240 -0.762 0.033 0.455 69 R N -1.354 118.797 120.500 -0.581 0.000 2.287 69 R HA 0.131 nan 4.340 nan 0.000 0.197 69 R C 0.039 176.208 176.300 -0.218 0.000 0.900 69 R CA -0.306 55.609 56.100 -0.308 0.000 1.052 69 R CB 1.314 31.480 30.300 -0.223 0.000 1.117 69 R HN -0.186 8.007 8.270 -0.576 -0.269 0.568 70 H N -5.235 113.751 119.070 -0.141 0.000 3.395 70 H HA -0.288 nan 4.556 nan 0.000 0.222 70 H C -0.306 174.908 175.328 -0.190 0.000 1.099 70 H CA 1.370 57.346 56.048 -0.121 0.000 1.182 70 H CB -2.072 27.670 29.762 -0.034 0.000 1.188 70 H HN -0.039 8.090 8.280 -0.653 -0.241 0.317 71 N N -2.721 115.831 118.700 -0.247 0.000 2.143 71 N HA 0.065 nan 4.740 nan 0.000 0.222 71 N C 0.438 175.663 175.510 -0.474 0.000 1.264 71 N CA -0.784 52.118 53.050 -0.246 0.000 0.897 71 N CB 1.067 39.516 38.487 -0.063 0.000 1.092 71 N HN -0.362 7.875 8.380 -0.239 -0.001 0.516 72 G N -0.087 108.294 108.800 -0.698 0.000 2.255 72 G HA2 -0.186 nan 3.960 nan 0.000 0.196 72 G HA3 -0.186 nan 3.960 nan 0.000 0.196 72 G C 0.433 175.219 174.900 -0.189 0.000 0.998 72 G CA 0.307 45.146 45.100 -0.436 0.000 0.656 72 G HN 0.111 8.327 8.290 -0.652 -0.316 0.490 73 T N -2.136 112.308 114.554 -0.183 0.000 3.107 73 T HA 0.201 nan 4.350 nan 0.000 0.249 73 T C -0.140 174.476 174.700 -0.140 0.000 1.096 73 T CA -0.332 61.697 62.100 -0.119 0.000 1.012 73 T CB 0.246 69.061 68.868 -0.089 0.000 0.977 73 T HN -0.011 8.389 8.240 -0.216 -0.289 0.527 74 G N 0.962 109.642 108.800 -0.201 0.000 3.137 74 G HA2 0.381 nan 3.960 nan 0.000 0.196 74 G HA3 0.381 nan 3.960 nan 0.000 0.196 74 G C -1.465 173.261 174.900 -0.289 0.000 1.135 74 G CA -0.782 44.176 45.100 -0.235 0.000 0.803 74 G HN -0.849 7.370 8.290 -0.232 -0.067 0.619 75 G N 0.083 108.611 108.800 -0.453 0.000 2.690 75 G HA2 -0.309 nan 3.960 nan 0.000 0.686 75 G HA3 -0.309 nan 3.960 nan 0.000 0.686 75 G C -2.680 171.941 174.900 -0.464 0.000 1.277 75 G CA -0.402 44.313 45.100 -0.642 0.000 0.799 75 G HN 0.052 8.035 8.290 -0.469 0.026 0.613 76 K N -1.768 118.342 120.400 -0.483 0.000 2.568 76 K HA 0.413 nan 4.320 nan 0.000 0.273 76 K C -1.656 175.011 176.600 0.111 0.000 0.951 76 K CA -1.397 54.807 56.287 -0.137 0.000 0.854 76 K CB 3.534 35.922 32.500 -0.186 0.000 1.424 76 K HN -0.346 7.418 8.250 -0.810 0.000 0.427 77 S N 0.491 116.295 115.700 0.173 0.000 2.652 77 S HA 0.335 nan 4.470 nan 0.000 0.267 77 S C 0.742 175.405 174.600 0.104 0.000 1.201 77 S CA -0.106 58.218 58.200 0.207 0.000 0.996 77 S CB 1.960 65.371 63.200 0.352 0.000 1.054 77 S HN 0.205 8.602 8.310 0.144 0.000 0.561 78 I N -7.565 112.890 120.570 -0.192 0.000 3.684 78 I HA 0.099 nan 4.170 nan 0.000 0.304 78 I C -0.452 175.403 176.117 -0.437 0.000 1.278 78 I CA 1.529 62.654 61.300 -0.291 0.000 1.272 78 I CB 0.106 37.796 38.000 -0.517 0.000 1.029 78 I HN 0.179 8.585 8.210 -0.326 -0.392 0.458 79 Y N -2.272 118.009 120.300 -0.031 0.000 2.478 79 Y HA -0.009 nan 4.550 nan 0.000 0.261 79 Y C 0.443 176.353 175.900 0.017 0.000 1.127 79 Y CA -0.101 57.971 58.100 -0.047 0.000 1.288 79 Y CB 0.757 39.133 38.460 -0.141 0.000 1.084 79 Y HN -0.866 7.126 8.280 -0.383 0.059 0.530 80 G N -1.348 107.531 108.800 0.131 0.000 2.384 80 G HA2 -0.142 nan 3.960 nan 0.000 0.150 80 G HA3 -0.142 nan 3.960 nan 0.000 0.150 80 G C -0.807 174.140 174.900 0.078 0.000 1.269 80 G CA -0.271 44.882 45.100 0.088 0.000 1.094 80 G HN -0.880 7.320 8.290 0.103 0.152 0.467 81 E N 2.167 122.405 120.200 0.063 0.000 1.999 81 E HA -0.124 nan 4.350 nan 0.000 0.194 81 E C -0.234 176.431 176.600 0.109 0.000 0.995 81 E CA 2.368 58.793 56.400 0.042 0.000 0.825 81 E CB 0.393 30.103 29.700 0.015 0.000 0.777 81 E HN 0.251 8.646 8.360 0.058 0.000 0.459 82 K N -3.392 117.093 120.400 0.142 0.000 2.435 82 K HA 0.496 nan 4.320 nan 0.000 0.251 82 K C -0.793 175.976 176.600 0.281 0.000 0.954 82 K CA -1.530 54.856 56.287 0.165 0.000 0.820 82 K CB 3.243 35.776 32.500 0.055 0.000 1.292 82 K HN -0.397 7.927 8.250 0.123 0.000 0.436 83 F N -1.043 118.946 119.950 0.065 0.000 2.664 83 F HA 0.465 nan 4.527 nan 0.000 0.329 83 F C -1.682 174.114 175.800 -0.007 0.000 1.090 83 F CA -2.850 55.162 58.000 0.020 0.000 0.978 83 F CB 1.787 40.787 39.000 0.000 0.000 1.378 83 F HN 0.602 8.825 8.300 0.059 0.112 0.495 84 E N -1.189 119.065 120.200 0.090 0.000 2.442 84 E HA -0.256 nan 4.350 nan 0.000 0.260 84 E C -0.427 176.068 176.600 -0.174 0.000 1.148 84 E CA 1.141 57.522 56.400 -0.033 0.000 0.976 84 E CB 0.565 30.275 29.700 0.017 0.000 0.967 84 E HN 0.128 8.627 8.360 0.232 0.000 0.454 85 D N 2.255 122.562 120.400 -0.154 0.000 2.344 85 D HA -0.012 nan 4.640 nan 0.000 0.253 85 D C -0.652 175.483 176.300 -0.276 0.000 1.255 85 D CA 0.841 54.685 54.000 -0.258 0.000 0.894 85 D CB -0.229 40.441 40.800 -0.216 0.000 1.067 85 D HN 0.178 8.906 8.370 -0.087 -0.409 0.492 86 E N 5.862 125.933 120.200 -0.215 0.000 2.051 86 E HA -0.290 nan 4.350 nan 0.000 0.192 86 E C -0.962 175.521 176.600 -0.195 0.000 0.991 86 E CA 2.460 58.787 56.400 -0.122 0.000 0.799 86 E CB 0.822 30.511 29.700 -0.018 0.000 0.748 86 E HN 0.540 8.781 8.360 -0.198 0.000 0.449 87 N N -4.642 113.849 118.700 -0.348 0.000 3.355 87 N HA -0.049 nan 4.740 nan 0.000 0.238 87 N C -1.719 173.462 175.510 -0.549 0.000 1.466 87 N CA -0.254 52.585 53.050 -0.352 0.000 0.882 87 N CB 1.300 39.723 38.487 -0.107 0.000 1.406 87 N HN -0.432 7.708 8.380 -0.400 0.000 0.500 88 F N -2.289 117.694 119.950 0.056 0.000 2.879 88 F HA 0.314 nan 4.527 nan 0.000 0.354 88 F C 0.275 176.105 175.800 0.050 0.000 1.291 88 F CA -1.791 56.249 58.000 0.066 0.000 1.238 88 F CB -0.336 38.706 39.000 0.070 0.000 1.005 88 F HN 0.058 8.391 8.300 0.055 0.000 0.508 89 I N 0.143 120.791 120.570 0.129 0.000 2.315 89 I HA -0.317 nan 4.170 nan 0.000 0.248 89 I C -0.116 176.035 176.117 0.057 0.000 1.117 89 I CA 3.630 64.977 61.300 0.078 0.000 1.404 89 I CB 0.258 38.276 38.000 0.031 0.000 1.071 89 I HN -0.535 7.945 8.210 0.066 -0.231 0.419 90 L N -3.262 117.993 121.223 0.054 0.000 2.360 90 L HA 0.115 nan 4.340 nan 0.000 0.271 90 L C -1.192 175.705 176.870 0.044 0.000 1.057 90 L CA -0.662 54.179 54.840 0.003 0.000 0.803 90 L CB 0.613 42.645 42.059 -0.044 0.000 1.207 90 L HN -0.293 7.981 8.230 0.075 0.000 0.445 91 K N -1.722 118.678 120.400 -0.000 0.000 2.352 91 K HA 0.240 nan 4.320 nan 0.000 0.240 91 K C -1.058 175.525 176.600 -0.027 0.000 1.017 91 K CA -1.746 54.574 56.287 0.055 0.000 0.851 91 K CB 3.251 35.793 32.500 0.070 0.000 1.261 91 K HN -0.077 8.146 8.250 -0.045 0.000 0.451 92 H N 1.924 120.996 119.070 0.005 0.000 2.982 92 H HA 0.124 nan 4.556 nan 0.000 0.261 92 H C 0.450 175.757 175.328 -0.034 0.000 1.603 92 H CA -0.087 55.947 56.048 -0.023 0.000 1.398 92 H CB -1.494 28.237 29.762 -0.051 0.000 1.693 92 H HN 0.202 9.131 8.280 0.327 -0.453 0.535 93 T N -1.781 112.796 114.554 0.038 0.000 3.081 93 T HA 0.124 nan 4.350 nan 0.000 0.250 93 T C -0.333 174.384 174.700 0.028 0.000 1.100 93 T CA -0.222 61.894 62.100 0.027 0.000 1.038 93 T CB 0.383 69.252 68.868 0.002 0.000 0.962 93 T HN -0.106 8.129 8.240 -0.007 0.000 0.516 94 G N 0.524 109.343 108.800 0.032 0.000 2.317 94 G HA2 0.057 nan 3.960 nan 0.000 0.293 94 G HA3 0.057 nan 3.960 nan 0.000 0.293 94 G C -3.579 171.342 174.900 0.036 0.000 1.287 94 G CA -0.350 44.772 45.100 0.036 0.000 0.850 94 G HN -0.689 7.574 8.290 0.033 0.046 0.515 95 P HA -0.044 nan 4.420 nan 0.000 0.269 95 P C -0.647 176.660 177.300 0.013 0.000 1.209 95 P CA 0.379 63.499 63.100 0.033 0.000 0.776 95 P CB -0.285 31.435 31.700 0.032 0.000 0.876 96 G N 0.801 109.607 108.800 0.010 0.000 2.234 96 G HA2 -0.376 nan 3.960 nan 0.000 0.235 96 G HA3 -0.376 nan 3.960 nan 0.000 0.235 96 G C -0.043 174.832 174.900 -0.041 0.000 0.997 96 G CA -0.218 44.878 45.100 -0.008 0.000 0.623 96 G HN 0.718 9.023 8.290 0.025 0.000 0.514 97 I N 3.370 123.902 120.570 -0.064 0.000 2.662 97 I HA -0.133 nan 4.170 nan 0.000 0.285 97 I C -1.323 174.617 176.117 -0.296 0.000 1.161 97 I CA -0.098 61.105 61.300 -0.160 0.000 1.415 97 I CB -1.478 36.428 38.000 -0.157 0.000 1.385 97 I HN -0.664 7.437 8.210 -0.029 0.092 0.552 98 L N 9.452 130.391 121.223 -0.474 0.000 2.264 98 L HA 0.563 nan 4.340 nan 0.000 0.289 98 L C -2.121 174.193 176.870 -0.926 0.000 1.044 98 L CA -0.981 53.408 54.840 -0.751 0.000 0.807 98 L CB 1.675 43.078 42.059 -1.092 0.000 1.192 98 L HN 0.296 8.164 8.230 -0.439 0.098 0.425 99 S N 5.196 120.422 115.700 -0.789 0.000 2.595 99 S HA 0.693 nan 4.470 nan 0.000 0.281 99 S C -1.706 172.873 174.600 -0.035 0.000 1.117 99 S CA -1.765 56.144 58.200 -0.485 0.000 0.873 99 S CB 2.649 65.371 63.200 -0.796 0.000 1.108 99 S HN 0.872 8.688 8.310 -0.823 0.000 0.477 100 M N 3.514 123.329 119.600 0.358 0.000 2.184 100 M HA 0.108 nan 4.480 nan 0.000 0.351 100 M C -0.948 175.704 176.300 0.587 0.000 1.395 100 M CA -2.413 53.128 55.300 0.402 0.000 1.117 100 M CB -0.503 32.227 32.600 0.217 0.000 1.708 100 M HN 0.613 9.027 8.290 0.388 0.109 0.468 101 A N 7.243 130.391 122.820 0.546 0.000 2.527 101 A HA 0.112 nan 4.320 nan 0.000 0.313 101 A C -1.759 176.033 177.584 0.347 0.000 1.410 101 A CA -0.730 51.615 52.037 0.513 0.000 1.060 101 A CB -0.811 18.406 19.000 0.362 0.000 1.137 101 A HN 0.165 8.492 8.150 0.465 0.102 0.542 102 N N 1.084 120.007 118.700 0.372 0.000 2.491 102 N HA 0.137 nan 4.740 nan 0.000 0.279 102 N C -0.475 175.118 175.510 0.138 0.000 1.236 102 N CA -1.536 51.618 53.050 0.172 0.000 0.982 102 N CB 1.299 39.836 38.487 0.083 0.000 1.194 102 N HN -0.660 8.078 8.380 0.598 0.000 0.582 103 A N -1.878 120.982 122.820 0.067 0.000 2.793 103 A HA 0.351 nan 4.320 nan 0.000 0.301 103 A C -1.234 176.364 177.584 0.024 0.000 1.172 103 A CA -0.539 51.529 52.037 0.050 0.000 0.973 103 A CB -0.014 19.005 19.000 0.032 0.000 1.164 103 A HN 0.143 8.319 8.150 0.043 0.000 0.542 104 G N -1.226 107.578 108.800 0.007 0.000 2.353 104 G HA2 -0.141 nan 3.960 nan 0.000 0.424 104 G HA3 -0.141 nan 3.960 nan 0.000 0.424 104 G C -3.579 171.314 174.900 -0.012 0.000 1.320 104 G CA -0.273 44.822 45.100 -0.009 0.000 0.995 104 G HN -0.568 7.928 8.290 0.006 -0.202 0.580 105 P HA -0.164 nan 4.420 nan 0.000 0.263 105 P C -1.263 176.045 177.300 0.013 0.000 1.195 105 P CA 0.566 63.683 63.100 0.029 0.000 0.762 105 P CB -0.303 31.418 31.700 0.035 0.000 0.799 106 N N 1.130 119.830 118.700 0.000 0.000 2.758 106 N HA -0.416 nan 4.740 nan 0.000 0.248 106 N C -0.618 174.857 175.510 -0.058 0.000 1.076 106 N CA 1.102 54.125 53.050 -0.045 0.000 0.696 106 N CB -1.717 36.763 38.487 -0.012 0.000 0.979 106 N HN 0.164 9.001 8.380 0.026 -0.441 0.550 107 T N -7.410 107.101 114.554 -0.070 0.000 3.374 107 T HA 0.151 nan 4.350 nan 0.000 0.267 107 T C -0.835 173.812 174.700 -0.088 0.000 0.996 107 T CA -1.459 60.609 62.100 -0.053 0.000 0.977 107 T CB 0.320 69.179 68.868 -0.015 0.000 1.149 107 T HN -0.399 7.803 8.240 -0.063 0.000 0.517 108 N N 3.405 121.959 118.700 -0.245 0.000 2.442 108 N HA 0.096 nan 4.740 nan 0.000 0.265 108 N C -0.044 175.407 175.510 -0.099 0.000 1.138 108 N CA 0.594 53.433 53.050 -0.352 0.000 0.956 108 N CB 0.812 38.662 38.487 -1.060 0.000 1.067 108 N HN -0.511 7.680 8.380 -0.315 0.000 0.474 109 G N 1.963 110.804 108.800 0.068 0.000 2.560 109 G HA2 0.277 nan 3.960 nan 0.000 0.212 109 G HA3 0.277 nan 3.960 nan 0.000 0.212 109 G C -1.344 173.717 174.900 0.267 0.000 2.038 109 G CA 0.205 45.408 45.100 0.172 0.000 0.728 109 G HN 0.054 8.376 8.290 0.053 0.000 0.784 110 S N -1.754 114.075 115.700 0.215 0.000 2.628 110 S HA 0.039 nan 4.470 nan 0.000 0.246 110 S C 0.313 175.244 174.600 0.552 0.000 1.062 110 S CA 0.191 58.636 58.200 0.408 0.000 1.028 110 S CB 1.920 65.336 63.200 0.360 0.000 0.985 110 S HN 0.083 8.455 8.310 0.103 0.000 0.551 111 Q N 1.739 121.718 119.800 0.298 0.000 2.332 111 Q HA 0.334 nan 4.340 nan 0.000 0.263 111 Q C -0.647 175.546 176.000 0.321 0.000 0.979 111 Q CA 0.737 56.664 55.803 0.207 0.000 0.885 111 Q CB 1.171 29.966 28.738 0.095 0.000 1.218 111 Q HN -0.283 8.098 8.270 0.185 0.000 0.405 112 F N -0.971 119.145 119.950 0.277 0.000 2.643 112 F HA 0.985 nan 4.527 nan 0.000 0.314 112 F C -2.589 173.390 175.800 0.298 0.000 1.096 112 F CA -2.623 55.548 58.000 0.285 0.000 0.953 112 F CB 3.556 42.742 39.000 0.311 0.000 1.345 112 F HN 0.572 8.526 8.300 -0.577 0.000 0.468 113 F N -5.086 115.005 119.950 0.234 0.000 2.588 113 F HA 0.881 nan 4.527 nan 0.000 0.310 113 F C -2.450 173.457 175.800 0.178 0.000 1.082 113 F CA -2.402 55.672 58.000 0.123 0.000 0.929 113 F CB 3.221 42.172 39.000 -0.080 0.000 1.254 113 F HN 0.786 9.101 8.300 0.026 0.000 0.455 114 I N 0.222 120.966 120.570 0.289 0.000 2.330 114 I HA 0.437 nan 4.170 nan 0.000 0.289 114 I C -0.340 175.871 176.117 0.157 0.000 1.001 114 I CA -1.619 59.766 61.300 0.143 0.000 1.193 114 I CB 0.628 38.771 38.000 0.238 0.000 1.345 114 I HN 0.726 9.185 8.210 0.415 0.000 0.461 115 C N 9.600 128.966 119.300 0.110 0.000 2.653 115 C HA -0.008 nan 4.460 nan 0.000 0.421 115 C C 1.319 176.356 174.990 0.079 0.000 1.334 115 C CA 1.045 60.136 59.018 0.122 0.000 1.885 115 C CB -1.244 26.576 27.740 0.134 0.000 2.645 115 C HN 0.793 9.026 8.230 0.004 0.000 0.601 116 T N -1.057 113.545 114.554 0.080 0.000 3.214 116 T HA 0.238 nan 4.350 nan 0.000 0.264 116 T C -1.171 173.587 174.700 0.097 0.000 1.012 116 T CA -0.673 61.473 62.100 0.078 0.000 0.901 116 T CB -0.383 68.530 68.868 0.074 0.000 1.070 116 T HN 0.625 8.796 8.240 0.073 0.113 0.561 117 A N 0.263 123.148 122.820 0.108 0.000 2.515 117 A HA 0.086 nan 4.320 nan 0.000 0.292 117 A C -2.763 174.880 177.584 0.099 0.000 1.065 117 A CA -0.366 51.742 52.037 0.120 0.000 0.641 117 A CB 1.625 20.733 19.000 0.179 0.000 1.306 117 A HN -0.704 7.416 8.150 0.102 0.090 0.441 118 K N -0.654 119.800 120.400 0.090 0.000 2.349 118 K HA 0.019 nan 4.320 nan 0.000 0.289 118 K C -0.428 176.141 176.600 -0.052 0.000 1.064 118 K CA -0.026 56.290 56.287 0.048 0.000 0.947 118 K CB 0.088 32.628 32.500 0.066 0.000 1.007 118 K HN 0.123 8.438 8.250 0.107 0.000 0.478 119 T N 4.574 118.992 114.554 -0.227 0.000 3.427 119 T HA 0.465 nan 4.350 nan 0.000 0.306 119 T C 0.700 174.834 174.700 -0.943 0.000 1.733 119 T CA -1.825 59.739 62.100 -0.893 0.000 1.599 119 T CB -0.493 68.007 68.868 -0.614 0.000 0.964 119 T HN 0.120 8.314 8.240 -0.076 0.000 0.701 120 E N 4.588 124.482 120.200 -0.511 0.000 2.153 120 E HA -0.295 nan 4.350 nan 0.000 0.194 120 E C 0.997 177.532 176.600 -0.107 0.000 0.988 120 E CA 3.725 60.041 56.400 -0.140 0.000 0.811 120 E CB -0.538 29.209 29.700 0.079 0.000 0.746 120 E HN 0.289 8.422 8.360 -0.379 0.000 0.466 121 W N -4.139 117.167 121.300 0.010 0.000 2.961 121 W HA -0.065 nan 4.660 nan 0.000 0.240 121 W C 0.407 176.916 176.519 -0.017 0.000 1.305 121 W CA 0.086 57.426 57.345 -0.008 0.000 1.465 121 W CB -0.913 28.536 29.460 -0.017 0.000 1.135 121 W HN -0.510 7.582 8.180 -0.106 0.025 0.688 122 L N -1.879 119.063 121.223 -0.469 0.000 2.567 122 L HA -0.073 nan 4.340 nan 0.000 0.225 122 L C -0.546 176.235 176.870 -0.149 0.000 1.119 122 L CA 0.084 54.719 54.840 -0.342 0.000 0.871 122 L CB -0.481 41.071 42.059 -0.844 0.000 1.036 122 L HN -0.345 7.224 8.230 -0.801 0.181 0.459 123 D N -0.144 120.212 120.400 -0.072 0.000 2.417 123 D HA -0.123 nan 4.640 nan 0.000 0.250 123 D C 1.091 177.352 176.300 -0.064 0.000 1.166 123 D CA 2.006 56.055 54.000 0.082 0.000 0.881 123 D CB -0.346 40.510 40.800 0.092 0.000 1.164 123 D HN -0.540 7.594 8.370 -0.112 0.169 0.467 124 G N 3.682 112.354 108.800 -0.214 0.000 2.225 124 G HA2 -0.442 nan 3.960 nan 0.000 0.254 124 G HA3 -0.442 nan 3.960 nan 0.000 0.254 124 G C -0.122 174.150 174.900 -1.047 0.000 0.988 124 G CA 0.585 45.207 45.100 -0.797 0.000 0.625 124 G HN 0.501 8.791 8.290 0.001 0.000 0.527 125 K N -1.027 119.113 120.400 -0.434 0.000 2.329 125 K HA 0.101 nan 4.320 nan 0.000 0.198 125 K C -0.216 176.290 176.600 -0.157 0.000 1.085 125 K CA 0.809 56.914 56.287 -0.302 0.000 0.961 125 K CB 2.119 34.508 32.500 -0.184 0.000 0.971 125 K HN -0.450 7.589 8.250 -0.187 0.099 0.502 126 H N -1.221 118.052 119.070 0.338 0.000 2.538 126 H HA 0.141 nan 4.556 nan 0.000 0.353 126 H C -1.455 174.234 175.328 0.602 0.000 1.109 126 H CA -0.880 55.476 56.048 0.512 0.000 1.192 126 H CB 2.685 32.806 29.762 0.597 0.000 1.555 126 H HN -0.418 8.076 8.280 0.356 0.000 0.518 127 V N 3.874 124.103 119.914 0.525 0.000 2.427 127 V HA -0.030 nan 4.120 nan 0.000 0.268 127 V C -0.731 175.541 176.094 0.296 0.000 1.046 127 V CA -0.072 62.416 62.300 0.315 0.000 0.970 127 V CB 0.014 31.882 31.823 0.076 0.000 1.001 127 V HN 0.523 8.983 8.190 0.451 0.000 0.476 128 V N 7.797 127.812 119.914 0.168 0.000 2.455 128 V HA 0.245 nan 4.120 nan 0.000 0.273 128 V C -0.317 175.877 176.094 0.166 0.000 1.045 128 V CA 0.726 63.024 62.300 -0.003 0.000 0.976 128 V CB -0.627 31.101 31.823 -0.159 0.000 0.993 128 V HN 0.468 8.779 8.190 0.202 0.000 0.475 129 F N 1.879 121.795 119.950 -0.056 0.000 2.899 129 F HA 0.531 nan 4.527 nan 0.000 0.337 129 F C -1.731 173.922 175.800 -0.245 0.000 1.129 129 F CA -1.645 56.339 58.000 -0.026 0.000 1.128 129 F CB 2.346 41.303 39.000 -0.071 0.000 1.154 129 F HN 0.333 8.362 8.300 -0.452 0.000 0.531 130 G N -1.434 106.838 108.800 -0.879 0.000 2.488 130 G HA2 0.271 nan 3.960 nan 0.000 0.301 130 G HA3 0.271 nan 3.960 nan 0.000 0.301 130 G C -3.129 171.348 174.900 -0.705 0.000 1.339 130 G CA 0.642 45.022 45.100 -1.201 0.000 0.803 130 G HN -0.792 7.077 8.290 -0.702 0.000 0.482 131 K N -2.154 117.907 120.400 -0.565 0.000 2.546 131 K HA 0.544 nan 4.320 nan 0.000 0.264 131 K C -1.313 175.228 176.600 -0.099 0.000 0.937 131 K CA -1.335 54.838 56.287 -0.191 0.000 0.833 131 K CB 4.764 37.284 32.500 0.034 0.000 1.378 131 K HN 0.259 8.074 8.250 -0.724 0.000 0.432 132 V N 5.408 125.297 119.914 -0.042 0.000 2.509 132 V HA -0.231 nan 4.120 nan 0.000 0.297 132 V C -0.397 175.605 176.094 -0.155 0.000 1.014 132 V CA 1.751 63.954 62.300 -0.162 0.000 1.127 132 V CB -1.029 30.696 31.823 -0.163 0.000 0.925 132 V HN 0.472 8.524 8.190 -0.030 0.120 0.480 133 K N 8.769 129.047 120.400 -0.202 0.000 2.067 133 K HA -0.079 nan 4.320 nan 0.000 0.203 133 K C -0.056 176.466 176.600 -0.129 0.000 1.048 133 K CA 1.381 57.589 56.287 -0.131 0.000 0.954 133 K CB 1.165 33.597 32.500 -0.115 0.000 0.737 133 K HN 0.570 8.527 8.250 -0.293 0.117 0.444 134 E N -3.279 116.813 120.200 -0.181 0.000 2.356 134 E HA 0.184 nan 4.350 nan 0.000 0.275 134 E C -1.450 175.044 176.600 -0.178 0.000 0.904 134 E CA -0.563 55.751 56.400 -0.143 0.000 0.757 134 E CB 3.255 32.892 29.700 -0.106 0.000 1.232 134 E HN -0.727 7.479 8.360 -0.255 0.000 0.442 135 G N 2.563 111.289 108.800 -0.123 0.000 2.138 135 G HA2 -0.291 nan 3.960 nan 0.000 0.193 135 G HA3 -0.291 nan 3.960 nan 0.000 0.193 135 G C 0.161 175.003 174.900 -0.096 0.000 0.998 135 G CA 0.384 45.419 45.100 -0.108 0.000 0.668 135 G HN 0.511 8.745 8.290 -0.093 0.000 0.516 136 M N 0.482 120.030 119.600 -0.086 0.000 2.260 136 M HA -0.332 nan 4.480 nan 0.000 0.261 136 M C 0.666 176.948 176.300 -0.031 0.000 1.066 136 M CA 0.205 55.472 55.300 -0.055 0.000 1.082 136 M CB -1.259 31.316 32.600 -0.041 0.000 1.388 136 M HN 0.170 8.404 8.290 -0.093 0.000 0.419 137 N N -1.195 117.488 118.700 -0.028 0.000 2.309 137 N HA -0.241 nan 4.740 nan 0.000 0.182 137 N C 2.323 177.830 175.510 -0.004 0.000 1.018 137 N CA 2.816 55.857 53.050 -0.014 0.000 0.876 137 N CB -1.194 37.285 38.487 -0.013 0.000 0.972 137 N HN 0.439 8.770 8.380 -0.037 0.027 0.434 138 I N 0.329 120.894 120.570 -0.009 0.000 2.286 138 I HA -0.273 nan 4.170 nan 0.000 0.245 138 I C 1.700 177.819 176.117 0.005 0.000 1.104 138 I CA 2.239 63.544 61.300 0.008 0.000 1.397 138 I CB -1.181 36.822 38.000 0.005 0.000 1.072 138 I HN -0.144 7.916 8.210 -0.025 0.135 0.417 139 V N 0.623 120.528 119.914 -0.014 0.000 2.295 139 V HA -0.528 nan 4.120 nan 0.000 0.246 139 V C 2.084 178.176 176.094 -0.003 0.000 1.049 139 V CA 5.032 67.321 62.300 -0.019 0.000 1.024 139 V CB -1.152 30.669 31.823 -0.003 0.000 0.648 139 V HN -0.346 7.829 8.190 -0.026 0.000 0.447 140 E N -1.061 119.140 120.200 0.002 0.000 2.118 140 E HA -0.388 nan 4.350 nan 0.000 0.195 140 E C 2.856 179.455 176.600 -0.001 0.000 0.992 140 E CA 3.017 59.419 56.400 0.002 0.000 0.804 140 E CB -0.404 29.295 29.700 -0.002 0.000 0.741 140 E HN 0.153 8.512 8.360 -0.003 0.000 0.458 141 A N -0.448 122.383 122.820 0.019 0.000 1.902 141 A HA -0.205 nan 4.320 nan 0.000 0.217 141 A C 2.019 179.684 177.584 0.136 0.000 1.181 141 A CA 2.681 54.749 52.037 0.051 0.000 0.623 141 A CB -0.696 18.360 19.000 0.094 0.000 0.818 141 A HN -0.255 7.832 8.150 0.018 0.073 0.443 142 M N -1.509 118.171 119.600 0.133 0.000 2.086 142 M HA -0.378 nan 4.480 nan 0.000 0.261 142 M C 2.287 178.695 176.300 0.180 0.000 1.067 142 M CA 3.922 59.334 55.300 0.186 0.000 1.116 142 M CB 0.256 32.826 32.600 -0.050 0.000 1.348 142 M HN 0.022 8.263 8.290 0.064 0.087 0.407 143 E N -1.452 118.783 120.200 0.059 0.000 2.338 143 E HA -0.285 nan 4.350 nan 0.000 0.197 143 E C 2.312 178.910 176.600 -0.003 0.000 1.007 143 E CA 2.704 59.129 56.400 0.042 0.000 0.849 143 E CB -0.912 28.806 29.700 0.030 0.000 0.774 143 E HN 0.209 8.588 8.360 0.032 0.000 0.506 144 R N -1.602 118.835 120.500 -0.104 0.000 2.280 144 R HA -0.180 nan 4.340 nan 0.000 0.207 144 R C 1.251 177.294 176.300 -0.428 0.000 1.043 144 R CA 1.977 57.903 56.100 -0.289 0.000 1.006 144 R CB -0.036 30.006 30.300 -0.430 0.000 0.885 144 R HN -0.728 7.351 8.270 -0.078 0.144 0.467 145 F N -3.451 116.507 119.950 0.014 0.000 2.664 145 F HA 0.104 nan 4.527 nan 0.000 0.303 145 F C -0.622 175.195 175.800 0.029 0.000 1.092 145 F CA -0.260 57.753 58.000 0.022 0.000 1.305 145 F CB -0.019 38.995 39.000 0.024 0.000 1.054 145 F HN -0.112 8.069 8.300 0.055 0.152 0.565 146 G N -1.062 107.820 108.800 0.138 0.000 2.525 146 G HA2 0.490 nan 3.960 nan 0.000 0.287 146 G HA3 0.490 nan 3.960 nan 0.000 0.287 146 G C -1.638 173.310 174.900 0.080 0.000 1.350 146 G CA -1.116 44.050 45.100 0.110 0.000 1.039 146 G HN -0.444 7.700 8.290 0.076 0.192 0.513 147 S N -2.639 113.106 115.700 0.075 0.000 2.643 147 S HA 0.239 nan 4.470 nan 0.000 0.270 147 S C 0.514 175.151 174.600 0.062 0.000 1.166 147 S CA -1.018 57.219 58.200 0.061 0.000 0.815 147 S CB 2.336 65.572 63.200 0.059 0.000 1.139 147 S HN 0.208 8.568 8.310 0.083 0.000 0.472 148 R N 0.722 121.251 120.500 0.047 0.000 2.091 148 R HA -0.319 nan 4.340 nan 0.000 0.238 148 R C 0.222 176.551 176.300 0.048 0.000 1.136 148 R CA 3.150 59.275 56.100 0.041 0.000 0.959 148 R CB -0.316 29.997 30.300 0.021 0.000 0.856 148 R HN 0.665 8.958 8.270 0.040 0.000 0.437 149 N N -5.050 113.678 118.700 0.047 0.000 2.412 149 N HA -0.033 nan 4.740 nan 0.000 0.184 149 N C 0.191 175.741 175.510 0.068 0.000 1.101 149 N CA -0.188 52.892 53.050 0.051 0.000 0.881 149 N CB 0.434 38.947 38.487 0.042 0.000 0.969 149 N HN -0.572 7.835 8.380 0.045 0.000 0.459 150 G N -2.039 106.805 108.800 0.074 0.000 2.184 150 G HA2 -0.401 nan 3.960 nan 0.000 0.206 150 G HA3 -0.401 nan 3.960 nan 0.000 0.206 150 G C -1.096 173.844 174.900 0.067 0.000 0.995 150 G CA -0.248 44.894 45.100 0.071 0.000 0.651 150 G HN -0.292 7.858 8.290 0.071 0.182 0.511 151 K N 2.295 122.739 120.400 0.073 0.000 2.350 151 K HA 0.122 nan 4.320 nan 0.000 0.279 151 K C -0.981 175.673 176.600 0.090 0.000 1.027 151 K CA 0.157 56.492 56.287 0.080 0.000 0.969 151 K CB 1.198 33.741 32.500 0.071 0.000 0.954 151 K HN -0.381 8.158 8.250 0.068 -0.248 0.474 152 T N 0.295 114.910 114.554 0.101 0.000 2.837 152 T HA 0.372 nan 4.350 nan 0.000 0.285 152 T C 0.533 175.304 174.700 0.118 0.000 0.984 152 T CA -1.843 60.331 62.100 0.124 0.000 1.049 152 T CB 0.312 69.255 68.868 0.126 0.000 0.947 152 T HN 0.001 8.301 8.240 0.100 0.000 0.472 153 S N 2.485 118.278 115.700 0.154 0.000 2.527 153 S HA -0.133 nan 4.470 nan 0.000 0.222 153 S C 0.224 174.896 174.600 0.121 0.000 0.985 153 S CA 1.249 59.533 58.200 0.140 0.000 0.921 153 S CB 0.626 63.923 63.200 0.162 0.000 0.772 153 S HN 0.361 8.791 8.310 0.200 0.000 0.529 154 K N 0.417 120.868 120.400 0.086 0.000 2.498 154 K HA 0.090 nan 4.320 nan 0.000 0.254 154 K C -2.109 174.441 176.600 -0.083 0.000 0.933 154 K CA -0.919 55.337 56.287 -0.052 0.000 0.806 154 K CB 2.917 35.264 32.500 -0.254 0.000 1.301 154 K HN -0.498 7.782 8.250 0.127 0.046 0.432 155 K N 4.795 125.158 120.400 -0.062 0.000 2.315 155 K HA -0.162 nan 4.320 nan 0.000 0.281 155 K C -0.957 175.613 176.600 -0.050 0.000 1.086 155 K CA 0.616 56.887 56.287 -0.027 0.000 1.042 155 K CB -0.153 32.338 32.500 -0.014 0.000 0.949 155 K HN 0.299 8.648 8.250 -0.053 -0.131 0.450 156 I N 7.401 127.973 120.570 0.003 0.000 2.307 156 I HA 0.359 nan 4.170 nan 0.000 0.289 156 I C -1.655 174.567 176.117 0.175 0.000 1.021 156 I CA -0.836 60.485 61.300 0.036 0.000 1.224 156 I CB 0.447 38.474 38.000 0.045 0.000 1.376 156 I HN -0.222 8.014 8.210 0.043 0.000 0.470 157 T N 4.207 118.843 114.554 0.137 0.000 2.930 157 T HA 0.817 nan 4.350 nan 0.000 0.290 157 T C -0.741 174.056 174.700 0.162 0.000 1.052 157 T CA -2.676 59.513 62.100 0.149 0.000 1.017 157 T CB 2.931 71.842 68.868 0.072 0.000 1.137 157 T HN 0.708 8.995 8.240 0.078 0.000 0.511 158 I N 1.752 122.381 120.570 0.099 0.000 2.241 158 I HA 0.265 nan 4.170 nan 0.000 0.294 158 I C -0.068 176.054 176.117 0.008 0.000 1.145 158 I CA -0.685 60.621 61.300 0.011 0.000 1.261 158 I CB -1.271 36.576 38.000 -0.256 0.000 1.475 158 I HN 0.902 9.154 8.210 0.071 0.000 0.533 159 A N 8.918 131.772 122.820 0.058 0.000 1.978 159 A HA -0.258 nan 4.320 nan 0.000 0.220 159 A C -0.495 177.119 177.584 0.051 0.000 1.170 159 A CA 2.512 54.581 52.037 0.053 0.000 0.636 159 A CB 0.120 19.162 19.000 0.069 0.000 0.810 159 A HN 0.586 8.790 8.150 0.088 0.000 0.448 160 D N -5.917 114.526 120.400 0.072 0.000 2.648 160 D HA 0.189 nan 4.640 nan 0.000 0.244 160 D C -2.769 173.537 176.300 0.010 0.000 1.244 160 D CA -0.250 53.792 54.000 0.069 0.000 0.772 160 D CB 2.853 43.755 40.800 0.170 0.000 1.379 160 D HN -0.755 7.651 8.370 0.095 0.020 0.428 161 C N -2.235 116.951 119.300 -0.191 0.000 3.311 161 C HA 1.052 nan 4.460 nan 0.000 0.325 161 C C -1.813 172.727 174.990 -0.750 0.000 1.352 161 C CA -3.477 55.185 59.018 -0.593 0.000 1.308 161 C CB 4.290 31.926 27.740 -0.173 0.000 1.619 161 C HN 0.350 8.503 8.230 -0.129 0.000 0.469 162 G N -2.072 106.067 108.800 -1.103 0.000 2.342 162 G HA2 0.191 nan 3.960 nan 0.000 0.297 162 G HA3 0.191 nan 3.960 nan 0.000 0.297 162 G C -3.505 171.314 174.900 -0.135 0.000 1.313 162 G CA 0.508 45.362 45.100 -0.409 0.000 0.830 162 G HN -0.145 7.289 8.290 -1.426 0.000 0.506 163 Q N -0.742 119.104 119.800 0.077 0.000 2.222 163 Q HA 0.634 nan 4.340 nan 0.000 0.252 163 Q C -0.812 175.326 176.000 0.230 0.000 0.926 163 Q CA -0.215 55.673 55.803 0.142 0.000 0.899 163 Q CB 1.115 29.895 28.738 0.070 0.000 1.250 163 Q HN 0.215 8.521 8.270 0.059 0.000 0.441 164 L N 5.284 126.629 121.223 0.204 0.000 2.435 164 L HA 0.279 nan 4.340 nan 0.000 0.195 164 L C 0.473 177.388 176.870 0.075 0.000 1.072 164 L CA 0.823 55.749 54.840 0.143 0.000 0.833 164 L CB 1.301 43.436 42.059 0.127 0.000 1.081 164 L HN 0.808 9.037 8.230 0.181 0.109 0.485 165 E N 0.000 120.239 120.200 0.065 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.425 56.400 0.041 0.000 0.976 165 E CB 0.000 29.717 29.700 0.029 0.000 0.812 165 E HN 0.000 8.407 8.360 0.079 0.000 0.440