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 3mvk_1_E DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV F 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.120 176.117 0.005 0.000 1.063 5 I CA 0.000 61.307 61.300 0.011 0.000 1.566 5 I CB 0.000 38.006 38.000 0.010 0.000 1.214 6 P HA 0.149 nan 4.420 nan 0.000 0.261 6 P C 0.879 178.167 177.300 -0.020 0.000 1.183 6 P CA 0.104 63.197 63.100 -0.012 0.000 0.761 6 P CB 0.730 32.414 31.700 -0.027 0.000 0.785 7 K N 3.323 123.714 120.400 -0.014 0.000 2.218 7 K HA -0.186 4.134 4.320 0.000 0.000 0.205 7 K C 1.556 178.143 176.600 -0.022 0.000 1.046 7 K CA 2.087 58.369 56.287 -0.009 0.000 0.933 7 K CB -1.387 31.115 32.500 0.003 0.000 0.728 7 K HN 0.801 nan 8.250 nan 0.000 0.454 8 I N -2.747 117.784 120.570 -0.065 0.000 3.111 8 I HA 0.229 4.399 4.170 0.000 0.000 0.272 8 I C 0.709 176.765 176.117 -0.101 0.000 1.268 8 I CA -0.105 61.119 61.300 -0.126 0.000 1.467 8 I CB -0.025 37.759 38.000 -0.360 0.000 1.087 8 I HN 0.108 nan 8.210 nan 0.000 0.467 9 I N 4.965 125.495 120.570 -0.067 0.000 2.379 9 I HA 0.223 4.393 4.170 0.000 0.000 0.290 9 I C -1.823 174.286 176.117 -0.013 0.000 1.063 9 I CA -1.754 59.519 61.300 -0.044 0.000 1.351 9 I CB 0.264 38.242 38.000 -0.036 0.000 1.410 9 I HN 0.062 nan 8.210 nan 0.000 0.505 10 P HA 0.242 nan 4.420 nan 0.000 0.276 10 P C -2.334 174.972 177.300 0.010 0.000 1.244 10 P CA -1.600 61.507 63.100 0.011 0.000 0.801 10 P CB 0.322 32.033 31.700 0.019 0.000 1.006 11 P HA -0.196 nan 4.420 nan 0.000 0.216 11 P C 1.554 178.865 177.300 0.017 0.000 1.153 11 P CA 1.561 64.670 63.100 0.014 0.000 0.858 11 P CB 0.005 31.713 31.700 0.013 0.000 0.789 12 E N -0.796 119.413 120.200 0.016 0.000 2.110 12 E HA -0.193 4.157 4.350 0.000 0.000 0.193 12 E C 1.816 178.430 176.600 0.024 0.000 0.988 12 E CA 0.764 57.175 56.400 0.018 0.000 0.804 12 E CB -0.476 29.230 29.700 0.011 0.000 0.745 12 E HN 0.027 nan 8.360 nan 0.000 0.458 13 L N 0.761 121.994 121.223 0.017 0.000 2.156 13 L HA -0.078 4.262 4.340 0.000 0.000 0.208 13 L C 2.174 179.061 176.870 0.029 0.000 1.095 13 L CA 1.094 55.944 54.840 0.017 0.000 0.770 13 L CB -0.525 41.532 42.059 -0.003 0.000 0.914 13 L HN 0.241 nan 8.230 nan 0.000 0.439 14 L N 0.011 121.248 121.223 0.024 0.000 2.046 14 L HA -0.233 4.107 4.340 0.000 0.000 0.208 14 L C 2.599 179.493 176.870 0.041 0.000 1.077 14 L CA 2.133 56.990 54.840 0.029 0.000 0.747 14 L CB -0.805 41.266 42.059 0.020 0.000 0.896 14 L HN 0.397 nan 8.230 nan 0.000 0.432 15 K N -1.170 119.256 120.400 0.043 0.000 2.032 15 K HA -0.157 4.163 4.320 0.000 0.000 0.209 15 K C 1.920 178.571 176.600 0.086 0.000 1.048 15 K CA 1.896 58.214 56.287 0.053 0.000 0.927 15 K CB -0.184 32.344 32.500 0.048 0.000 0.712 15 K HN 0.258 nan 8.250 nan 0.000 0.441 16 V N 1.788 121.769 119.914 0.113 0.000 2.287 16 V HA -0.271 3.849 4.120 0.000 0.000 0.248 16 V C 2.328 178.525 176.094 0.173 0.000 1.053 16 V CA 1.789 64.212 62.300 0.205 0.000 1.027 16 V CB -0.368 31.561 31.823 0.177 0.000 0.646 16 V HN 0.337 nan 8.190 nan 0.000 0.447 17 L N -0.718 120.581 121.223 0.127 0.000 2.083 17 L HA -0.222 4.118 4.340 0.000 0.000 0.209 17 L C 2.641 179.571 176.870 0.099 0.000 1.083 17 L CA 1.630 56.565 54.840 0.158 0.000 0.752 17 L CB -0.701 41.445 42.059 0.146 0.000 0.899 17 L HN 0.517 nan 8.230 nan 0.000 0.433 18 C N 0.426 119.760 119.300 0.056 0.000 2.466 18 C HA -0.069 4.391 4.460 0.000 0.000 0.278 18 C C 1.860 176.838 174.990 -0.020 0.000 1.288 18 C CA 0.178 59.204 59.018 0.013 0.000 1.722 18 C CB -0.828 26.922 27.740 0.016 0.000 2.017 18 C HN 0.530 nan 8.230 nan 0.000 0.488 22 H N 0.112 119.032 119.070 -0.250 0.000 3.046 22 H HA 0.354 4.910 4.556 -0.000 0.000 0.303 22 H C 1.516 176.712 175.328 -0.220 0.000 1.002 22 H CA 1.377 57.258 56.048 -0.278 0.000 1.460 22 H CB 0.158 29.712 29.762 -0.346 0.000 1.493 22 H HN 1.722 nan 8.280 nan 0.000 0.559 23 G N 4.233 112.954 108.800 -0.131 0.000 2.234 23 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 23 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 23 G C 0.076 174.922 174.900 -0.090 0.000 0.997 23 G CA 0.090 45.072 45.100 -0.195 0.000 0.623 23 G HN 0.647 nan 8.290 nan 0.000 0.514 24 D N 1.384 121.740 120.400 -0.073 0.000 2.423 24 D HA 0.442 5.082 4.640 0.000 0.000 0.238 24 D C 0.792 177.136 176.300 0.073 0.000 1.142 24 D CA 0.649 54.636 54.000 -0.022 0.000 0.884 24 D CB 0.569 41.322 40.800 -0.079 0.000 1.199 24 D HN 0.543 nan 8.370 nan 0.000 0.438 25 Q N 0.390 120.247 119.800 0.094 0.000 2.377 25 Q HA 0.595 4.935 4.340 0.000 0.000 0.271 25 Q C -0.764 175.297 176.000 0.101 0.000 1.077 25 Q CA -1.044 54.820 55.803 0.101 0.000 0.820 25 Q CB 2.192 30.945 28.738 0.024 0.000 1.347 25 Q HN 0.303 nan 8.270 nan 0.000 0.444 26 L N -1.820 119.421 121.223 0.031 0.000 2.333 26 L HA 0.851 5.191 4.340 0.000 0.000 0.263 26 L C -0.988 175.816 176.870 -0.109 0.000 1.014 26 L CA -1.016 53.799 54.840 -0.042 0.000 0.820 26 L CB 1.336 43.325 42.059 -0.117 0.000 1.352 26 L HN 0.295 nan 8.230 nan 0.000 0.421 27 V N 2.454 122.302 119.914 -0.110 0.000 2.409 27 V HA 0.462 4.582 4.120 0.000 0.000 0.291 27 V C 0.067 176.065 176.094 -0.161 0.000 1.020 27 V CA -0.343 61.869 62.300 -0.146 0.000 0.848 27 V CB 1.459 33.190 31.823 -0.153 0.000 0.990 27 V HN 0.665 nan 8.190 nan 0.000 0.430 28 I N 4.701 125.166 120.570 -0.175 0.000 2.308 28 I HA 0.458 4.628 4.170 0.000 0.000 0.293 28 I C 0.767 176.782 176.117 -0.170 0.000 1.078 28 I CA 0.074 61.279 61.300 -0.158 0.000 1.292 28 I CB 0.954 38.844 38.000 -0.183 0.000 1.423 28 I HN 0.697 nan 8.210 nan 0.000 0.493 29 A N 5.577 128.290 122.820 -0.178 0.000 2.301 29 A HA 0.418 4.738 4.320 0.000 0.000 0.298 29 A C -0.135 177.428 177.584 -0.035 0.000 1.185 29 A CA -0.774 51.109 52.037 -0.257 0.000 0.830 29 A CB 0.376 19.291 19.000 -0.142 0.000 1.112 29 A HN 0.762 nan 8.150 nan 0.000 0.508 30 D N 1.683 122.089 120.400 0.011 0.000 2.384 30 D HA 0.302 4.942 4.640 0.000 0.000 0.244 30 D C 1.278 177.648 176.300 0.118 0.000 1.251 30 D CA 0.210 54.260 54.000 0.083 0.000 0.961 30 D CB 0.296 41.144 40.800 0.080 0.000 1.116 30 D HN 0.336 nan 8.370 nan 0.000 0.484 31 G N -0.640 108.210 108.800 0.082 0.000 2.471 31 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 31 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 31 G C 1.140 176.083 174.900 0.072 0.000 1.125 31 G CA 0.084 45.225 45.100 0.069 0.000 0.775 31 G HN 0.533 nan 8.290 nan 0.000 0.548 32 N N -0.446 118.299 118.700 0.074 0.000 2.412 32 N HA 0.069 4.809 4.740 0.000 0.000 0.184 32 N C -0.172 175.396 175.510 0.097 0.000 1.101 32 N CA -0.272 52.809 53.050 0.051 0.000 0.881 32 N CB 0.231 38.715 38.487 -0.004 0.000 0.969 32 N HN 0.292 nan 8.380 nan 0.000 0.459 33 F N 3.571 123.527 119.950 0.009 0.000 2.429 33 F HA 0.222 4.749 4.527 -0.000 0.000 0.348 33 F C -1.629 174.189 175.800 0.030 0.000 1.109 33 F CA -2.088 55.944 58.000 0.053 0.000 1.232 33 F CB 0.833 39.886 39.000 0.088 0.000 1.157 33 F HN -0.067 nan 8.300 nan 0.000 0.564 34 P HA 0.160 nan 4.420 nan 0.000 0.231 34 P C -0.177 177.002 177.300 -0.201 0.000 1.811 34 P CA 0.188 63.072 63.100 -0.361 0.000 1.051 34 P CB 0.310 31.702 31.700 -0.514 0.000 1.951 35 A N 2.610 125.509 122.820 0.132 0.000 1.902 35 A HA -0.164 4.156 4.320 0.000 0.000 0.217 35 A C 2.114 179.768 177.584 0.118 0.000 1.181 35 A CA 1.242 53.454 52.037 0.291 0.000 0.623 35 A CB -0.482 18.677 19.000 0.264 0.000 0.818 35 A HN 0.236 nan 8.150 nan 0.000 0.443 36 E N 0.408 120.633 120.200 0.042 0.000 2.072 36 E HA -0.126 4.224 4.350 0.000 0.000 0.190 36 E C 2.509 179.101 176.600 -0.013 0.000 0.982 36 E CA 1.547 57.953 56.400 0.011 0.000 0.803 36 E CB -0.479 29.219 29.700 -0.002 0.000 0.755 36 E HN 0.769 nan 8.360 nan 0.000 0.453 37 S N 0.871 116.541 115.700 -0.051 0.000 2.377 37 S HA -0.045 4.425 4.470 0.000 0.000 0.223 37 S C 2.089 176.651 174.600 -0.064 0.000 1.030 37 S CA 0.392 58.549 58.200 -0.072 0.000 0.970 37 S CB -0.228 62.902 63.200 -0.116 0.000 0.830 37 S HN 0.042 nan 8.310 nan 0.000 0.473 38 I N 2.702 123.227 120.570 -0.074 0.000 2.286 38 I HA -0.044 4.126 4.170 0.000 0.000 0.248 38 I C 2.406 178.558 176.117 0.057 0.000 1.115 38 I CA 1.544 62.843 61.300 -0.002 0.000 1.392 38 I CB -1.843 36.208 38.000 0.085 0.000 1.065 38 I HN 0.534 nan 8.210 nan 0.000 0.418 39 G N 0.226 109.064 108.800 0.064 0.000 3.383 39 G HA2 0.062 4.022 3.960 0.000 0.000 0.251 39 G HA3 0.062 4.022 3.960 0.000 0.000 0.251 39 G C 1.645 176.546 174.900 0.002 0.000 1.203 39 G CA 0.625 45.750 45.100 0.041 0.000 0.852 39 G HN 0.443 nan 8.290 nan 0.000 0.531 40 K N 0.901 121.299 120.400 -0.004 0.000 2.152 40 K HA -0.075 4.245 4.320 0.000 0.000 0.206 40 K C 1.652 178.240 176.600 -0.020 0.000 1.048 40 K CA 1.418 57.696 56.287 -0.015 0.000 0.933 40 K CB -0.457 32.033 32.500 -0.017 0.000 0.721 40 K HN 0.371 nan 8.250 nan 0.000 0.447 41 N N -0.247 118.443 118.700 -0.017 0.000 2.251 41 N HA 0.323 5.063 4.740 0.000 0.000 0.217 41 N C -0.109 175.373 175.510 -0.047 0.000 1.124 41 N CA 0.611 53.647 53.050 -0.024 0.000 0.843 41 N CB 0.854 39.335 38.487 -0.009 0.000 1.024 41 N HN 0.613 nan 8.380 nan 0.000 0.501 42 A N -0.071 122.710 122.820 -0.066 0.000 2.443 42 A HA 0.718 5.038 4.320 0.000 0.000 0.278 42 A C -0.534 176.957 177.584 -0.155 0.000 1.252 42 A CA -0.592 51.368 52.037 -0.130 0.000 0.816 42 A CB 0.974 19.920 19.000 -0.090 0.000 1.369 42 A HN 0.086 nan 8.150 nan 0.000 0.446 43 I N 1.055 121.480 120.570 -0.243 0.000 2.325 43 I HA 0.317 4.487 4.170 0.000 0.000 0.291 43 I C -0.827 175.226 176.117 -0.108 0.000 1.019 43 I CA -0.385 60.802 61.300 -0.189 0.000 1.302 43 I CB 1.331 39.170 38.000 -0.268 0.000 1.401 43 I HN 0.199 nan 8.210 nan 0.000 0.485 44 V N 7.785 127.663 119.914 -0.060 0.000 2.350 44 V HA 0.292 4.412 4.120 0.000 0.000 0.276 44 V C 0.071 176.155 176.094 -0.016 0.000 1.028 44 V CA -0.623 61.663 62.300 -0.023 0.000 0.860 44 V CB 1.638 33.461 31.823 0.000 0.000 0.990 44 V HN 0.379 nan 8.190 nan 0.000 0.453 45 V N 6.444 126.352 119.914 -0.010 0.000 2.370 45 V HA 0.522 4.642 4.120 0.000 0.000 0.283 45 V C 0.428 176.530 176.094 0.015 0.000 1.023 45 V CA -0.877 61.422 62.300 -0.001 0.000 0.857 45 V CB 1.500 33.320 31.823 -0.006 0.000 0.985 45 V HN 0.771 nan 8.190 nan 0.000 0.443 49 G N -0.445 108.245 108.800 -0.183 0.000 3.141 49 G HA2 0.067 4.027 3.960 0.000 0.000 0.218 49 G HA3 0.067 4.027 3.960 0.000 0.000 0.218 49 G C 0.171 174.828 174.900 -0.405 0.000 1.170 49 G CA 0.240 45.159 45.100 -0.302 0.000 0.769 49 G HN 0.188 nan 8.290 nan 0.000 0.546 50 H N -0.515 118.565 119.070 0.017 0.000 2.622 50 H HA 0.522 5.078 4.556 0.000 0.000 0.363 50 H C 0.321 175.667 175.328 0.029 0.000 1.151 50 H CA -0.483 55.578 56.048 0.020 0.000 1.184 50 H CB 1.762 31.533 29.762 0.015 0.000 1.643 50 H HN 0.110 nan 8.280 nan 0.000 0.531 51 G N -0.250 108.653 108.800 0.172 0.000 2.547 51 G HA2 0.313 4.273 3.960 0.000 0.000 0.291 51 G HA3 0.313 4.273 3.960 0.000 0.000 0.291 51 G C 1.022 176.009 174.900 0.144 0.000 1.211 51 G CA -0.096 45.082 45.100 0.129 0.000 0.950 51 G HN 0.629 nan 8.290 nan 0.000 0.504 52 G N -0.258 108.651 108.800 0.181 0.000 2.418 52 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 52 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 52 G C 1.732 176.797 174.900 0.275 0.000 1.158 52 G CA 1.496 46.749 45.100 0.255 0.000 0.771 52 G HN 0.922 nan 8.290 nan 0.000 0.545 53 G N 0.338 109.333 108.800 0.324 0.000 2.421 53 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 53 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 53 G C 1.548 176.522 174.900 0.124 0.000 1.171 53 G CA 1.178 46.437 45.100 0.265 0.000 0.775 53 G HN 0.522 nan 8.290 nan 0.000 0.543 54 E N -0.044 120.213 120.200 0.095 0.000 2.077 54 E HA -0.088 4.262 4.350 0.000 0.000 0.193 54 E C 2.515 179.103 176.600 -0.020 0.000 0.989 54 E CA 0.693 57.117 56.400 0.041 0.000 0.800 54 E CB -0.161 29.572 29.700 0.056 0.000 0.746 54 E HN 0.538 nan 8.360 nan 0.000 0.452 55 I N 0.616 121.173 120.570 -0.022 0.000 2.179 55 I HA -0.251 3.919 4.170 0.000 0.000 0.242 55 I C 2.508 178.561 176.117 -0.107 0.000 1.088 55 I CA 0.497 61.749 61.300 -0.080 0.000 1.357 55 I CB -0.229 37.734 38.000 -0.062 0.000 1.051 55 I HN 0.235 nan 8.210 nan 0.000 0.409 56 L N 1.269 122.428 121.223 -0.107 0.000 2.046 56 L HA -0.225 4.115 4.340 0.000 0.000 0.208 56 L C 2.466 179.276 176.870 -0.099 0.000 1.077 56 L CA 1.915 56.657 54.840 -0.164 0.000 0.747 56 L CB -0.711 41.205 42.059 -0.239 0.000 0.896 56 L HN 0.107 nan 8.230 nan 0.000 0.432 57 K N -0.664 119.720 120.400 -0.027 0.000 2.032 57 K HA -0.204 4.116 4.320 0.000 0.000 0.209 57 K C 1.983 178.573 176.600 -0.017 0.000 1.048 57 K CA 1.578 57.876 56.287 0.018 0.000 0.927 57 K CB -0.298 32.234 32.500 0.053 0.000 0.712 57 K HN 0.463 nan 8.250 nan 0.000 0.441 58 A N 1.183 123.974 122.820 -0.048 0.000 1.873 58 A HA -0.120 4.200 4.320 0.000 0.000 0.215 58 A C 2.119 179.656 177.584 -0.078 0.000 1.186 58 A CA 1.522 53.524 52.037 -0.058 0.000 0.616 58 A CB -0.580 18.369 19.000 -0.085 0.000 0.823 58 A HN 0.360 nan 8.150 nan 0.000 0.442 59 I N -0.208 120.288 120.570 -0.122 0.000 2.163 59 I HA -0.270 3.900 4.170 0.000 0.000 0.243 59 I C 2.243 178.292 176.117 -0.114 0.000 1.085 59 I CA 1.208 62.417 61.300 -0.152 0.000 1.347 59 I CB -0.320 37.511 38.000 -0.282 0.000 1.044 59 I HN 0.282 nan 8.210 nan 0.000 0.408 60 L N 0.408 121.514 121.223 -0.195 0.000 2.265 60 L HA -0.177 4.163 4.340 0.000 0.000 0.215 60 L C 2.726 179.292 176.870 -0.507 0.000 1.117 60 L CA 1.646 56.258 54.840 -0.379 0.000 0.782 60 L CB -0.963 40.744 42.059 -0.587 0.000 0.914 60 L HN 0.474 nan 8.230 nan 0.000 0.441 61 T N -2.826 111.596 114.554 -0.220 0.000 2.915 61 T HA -0.091 4.259 4.350 0.000 0.000 0.269 61 T C 1.344 176.053 174.700 0.015 0.000 1.071 61 T CA 1.288 63.380 62.100 -0.014 0.000 1.132 61 T CB -0.184 68.719 68.868 0.057 0.000 0.878 61 T HN 0.300 nan 8.240 nan 0.000 0.479 62 V N -3.442 116.480 119.914 0.014 0.000 3.432 62 V HA 0.570 4.690 4.120 0.000 0.000 0.298 62 V C -0.066 176.091 176.094 0.106 0.000 1.464 62 V CA -0.970 61.361 62.300 0.053 0.000 1.046 62 V CB -0.592 31.261 31.823 0.050 0.000 0.887 62 V HN 0.353 nan 8.190 nan 0.000 0.441 63 F N 4.084 123.980 119.950 -0.091 0.000 2.577 63 F HA 0.815 5.342 4.527 0.000 0.000 0.344 63 F C -2.784 172.970 175.800 -0.078 0.000 1.145 63 F CA -2.401 55.551 58.000 -0.081 0.000 0.996 63 F CB 2.219 41.166 39.000 -0.087 0.000 1.248 63 F HN -0.032 nan 8.300 nan 0.000 0.447 64 P HA 0.207 nan 4.420 nan 0.000 0.276 64 P C -0.787 176.384 177.300 -0.216 0.000 1.235 64 P CA -0.084 62.916 63.100 -0.167 0.000 0.772 64 P CB 1.514 33.115 31.700 -0.165 0.000 0.871 65 L N 2.477 123.693 121.223 -0.012 0.000 2.349 65 L HA 0.219 4.559 4.340 0.000 0.000 0.275 65 L C 1.057 177.950 176.870 0.038 0.000 1.115 65 L CA -0.520 54.347 54.840 0.046 0.000 0.820 65 L CB 0.115 42.237 42.059 0.105 0.000 1.135 65 L HN 0.337 nan 8.230 nan 0.000 0.445 66 D N 1.197 121.632 120.400 0.057 0.000 2.450 66 D HA -0.025 4.615 4.640 0.000 0.000 0.247 66 D C 1.045 177.450 176.300 0.174 0.000 1.162 66 D CA 0.109 54.185 54.000 0.127 0.000 0.879 66 D CB 1.219 42.113 40.800 0.156 0.000 1.163 66 D HN 0.653 nan 8.370 nan 0.000 0.472 67 T N 0.721 115.422 114.554 0.246 0.000 3.086 67 T HA 0.011 4.361 4.350 0.000 0.000 0.250 67 T C 1.536 176.324 174.700 0.146 0.000 1.074 67 T CA 0.222 62.425 62.100 0.173 0.000 0.988 67 T CB -0.382 68.571 68.868 0.142 0.000 0.988 67 T HN 0.428 nan 8.240 nan 0.000 0.530 68 Y N 2.038 122.415 120.300 0.127 0.000 2.511 68 Y HA 0.338 4.888 4.550 0.000 0.000 0.279 68 Y C 1.108 177.049 175.900 0.069 0.000 1.157 68 Y CA -0.594 57.580 58.100 0.123 0.000 1.300 68 Y CB 0.378 38.964 38.460 0.209 0.000 1.052 68 Y HN 0.253 nan 8.280 nan 0.000 0.529 69 V N -4.495 115.531 119.914 0.186 0.000 2.960 69 V HA 0.379 4.499 4.120 0.000 0.000 0.315 69 V C 0.164 176.300 176.094 0.069 0.000 1.087 69 V CA -0.984 61.376 62.300 0.100 0.000 0.982 69 V CB 1.945 33.814 31.823 0.077 0.000 1.039 69 V HN -0.169 nan 8.190 nan 0.000 0.437 70 D N 0.846 121.272 120.400 0.044 0.000 2.149 70 D HA 0.032 4.672 4.640 0.000 0.000 0.201 70 D C 0.529 176.849 176.300 0.033 0.000 0.972 70 D CA 1.535 55.554 54.000 0.031 0.000 0.835 70 D CB 0.236 41.048 40.800 0.020 0.000 0.966 70 D HN 0.654 nan 8.370 nan 0.000 0.476 71 K N 0.885 121.305 120.400 0.032 0.000 2.624 71 K HA 0.193 4.513 4.320 0.000 0.000 0.200 71 K C -2.073 174.545 176.600 0.030 0.000 1.036 71 K CA -1.109 55.194 56.287 0.025 0.000 1.029 71 K CB 2.516 35.023 32.500 0.012 0.000 1.317 71 K HN -0.075 nan 8.250 nan 0.000 0.555 72 P HA -0.047 nan 4.420 nan 0.000 0.241 72 P C -0.230 177.097 177.300 0.045 0.000 1.191 72 P CA 0.349 63.483 63.100 0.056 0.000 0.771 72 P CB 0.422 32.171 31.700 0.082 0.000 0.929 73 A N -0.226 122.609 122.820 0.025 0.000 2.342 73 A HA 0.646 4.966 4.320 0.000 0.000 0.323 73 A C -0.367 177.212 177.584 -0.008 0.000 1.125 73 A CA -0.253 51.785 52.037 0.002 0.000 0.785 73 A CB 0.990 19.986 19.000 -0.005 0.000 1.221 73 A HN -0.058 nan 8.150 nan 0.000 0.463 74 T N 2.962 117.515 114.554 -0.001 0.000 2.841 74 T HA 0.562 4.912 4.350 0.000 0.000 0.285 74 T C -0.194 174.586 174.700 0.133 0.000 0.991 74 T CA -0.209 61.911 62.100 0.033 0.000 0.966 74 T CB 0.855 69.732 68.868 0.015 0.000 0.962 74 T HN 0.494 nan 8.240 nan 0.000 0.438 78 K N 1.179 121.387 120.400 -0.319 0.000 2.436 78 K HA 0.163 4.483 4.320 0.000 0.000 0.275 78 K C 0.414 176.916 176.600 -0.162 0.000 0.999 78 K CA -0.266 55.608 56.287 -0.687 0.000 0.980 78 K CB 0.401 32.535 32.500 -0.610 0.000 0.919 78 K HN 0.365 nan 8.250 nan 0.000 0.484 79 V N 0.835 120.768 119.914 0.031 0.000 2.763 79 V HA 0.099 4.219 4.120 0.000 0.000 0.306 79 V C -2.226 173.902 176.094 0.056 0.000 1.059 79 V CA -1.732 60.633 62.300 0.108 0.000 1.138 79 V CB -0.129 31.806 31.823 0.187 0.000 0.940 79 V HN 0.591 nan 8.190 nan 0.000 0.489 80 P HA 0.270 nan 4.420 nan 0.000 0.262 80 P C 1.037 178.362 177.300 0.042 0.000 1.182 80 P CA 1.781 64.905 63.100 0.039 0.000 0.761 80 P CB 0.604 32.331 31.700 0.045 0.000 0.795 81 G N 1.862 110.677 108.800 0.025 0.000 2.199 81 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 81 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 81 G C 0.077 174.994 174.900 0.028 0.000 0.982 81 G CA 0.020 45.136 45.100 0.025 0.000 0.632 81 G HN 0.631 nan 8.290 nan 0.000 0.529 82 D N 1.081 121.500 120.400 0.032 0.000 2.359 82 D HA 0.548 5.188 4.640 0.000 0.000 0.230 82 D C 1.550 177.845 176.300 -0.008 0.000 1.118 82 D CA 0.449 54.475 54.000 0.044 0.000 0.844 82 D CB 0.875 41.747 40.800 0.121 0.000 1.059 82 D HN 0.254 nan 8.370 nan 0.000 0.493 83 T N 0.321 114.869 114.554 -0.011 0.000 3.134 83 T HA 0.131 4.481 4.350 0.000 0.000 0.260 83 T C 0.946 175.608 174.700 -0.063 0.000 1.027 83 T CA -0.452 61.621 62.100 -0.045 0.000 0.913 83 T CB -0.093 68.756 68.868 -0.032 0.000 1.046 83 T HN 0.162 nan 8.240 nan 0.000 0.553 84 V N 2.620 122.511 119.914 -0.037 0.000 2.814 84 V HA 0.475 4.595 4.120 0.000 0.000 0.307 84 V C 0.817 176.829 176.094 -0.136 0.000 1.089 84 V CA -0.248 62.025 62.300 -0.045 0.000 1.212 84 V CB -0.232 31.611 31.823 0.034 0.000 0.912 84 V HN 0.758 nan 8.190 nan 0.000 0.497 85 A N 4.748 127.480 122.820 -0.147 0.000 2.332 85 A HA 0.624 4.944 4.320 0.000 0.000 0.258 85 A C 0.625 178.015 177.584 -0.324 0.000 1.087 85 A CA 0.265 52.168 52.037 -0.223 0.000 0.802 85 A CB 0.464 19.367 19.000 -0.162 0.000 1.042 85 A HN 1.460 nan 8.150 nan 0.000 0.489 86 T N -1.143 113.110 114.554 -0.503 0.000 3.630 86 T HA 0.421 4.771 4.350 0.000 0.000 0.238 86 T C -2.127 172.244 174.700 -0.548 0.000 1.195 86 T CA -0.846 60.798 62.100 -0.760 0.000 1.433 86 T CB 0.698 68.476 68.868 -1.817 0.000 0.940 86 T HN 0.449 nan 8.240 nan 0.000 0.641 87 P HA 0.010 nan 4.420 nan 0.000 0.222 87 P C 1.482 178.690 177.300 -0.154 0.000 1.147 87 P CA 0.166 63.163 63.100 -0.172 0.000 0.790 87 P CB 0.188 31.814 31.700 -0.122 0.000 0.780 88 I N -1.115 119.322 120.570 -0.222 0.000 2.454 88 I HA -0.161 4.009 4.170 0.000 0.000 0.254 88 I C 1.730 177.665 176.117 -0.303 0.000 1.156 88 I CA 1.226 62.345 61.300 -0.302 0.000 1.433 88 I CB -0.646 37.141 38.000 -0.356 0.000 1.082 88 I HN -0.154 nan 8.210 nan 0.000 0.432 89 W N 0.990 122.113 121.300 -0.295 0.000 2.350 89 W HA -0.175 4.485 4.660 0.000 0.000 0.289 89 W C 2.308 178.791 176.519 -0.059 0.000 1.215 89 W CA 0.923 58.179 57.345 -0.149 0.000 1.236 89 W CB -1.357 28.074 29.460 -0.049 0.000 1.130 89 W HN 0.242 nan 8.180 nan 0.000 0.541 90 D N -0.330 120.161 120.400 0.151 0.000 2.162 90 D HA -0.100 4.540 4.640 0.000 0.000 0.203 90 D C 2.315 178.665 176.300 0.084 0.000 0.967 90 D CA 1.230 55.293 54.000 0.105 0.000 0.840 90 D CB -0.482 40.352 40.800 0.055 0.000 0.972 90 D HN -0.021 nan 8.370 nan 0.000 0.482 91 V N 1.473 121.404 119.914 0.029 0.000 2.282 91 V HA -0.285 3.835 4.120 0.000 0.000 0.249 91 V C 2.335 178.546 176.094 0.197 0.000 1.057 91 V CA 1.506 63.841 62.300 0.059 0.000 1.032 91 V CB -0.742 31.074 31.823 -0.012 0.000 0.645 91 V HN 0.134 nan 8.190 nan 0.000 0.447 92 Y N 0.620 120.983 120.300 0.104 0.000 2.181 92 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 92 Y C 2.594 178.538 175.900 0.073 0.000 1.146 92 Y CA 0.740 58.891 58.100 0.084 0.000 1.164 92 Y CB -1.533 36.976 38.460 0.082 0.000 0.982 92 Y HN 0.218 nan 8.280 nan 0.000 0.515 93 A N 0.221 123.189 122.820 0.247 0.000 1.908 93 A HA -0.153 4.167 4.320 0.000 0.000 0.218 93 A C 2.702 180.362 177.584 0.127 0.000 1.181 93 A CA 1.962 54.092 52.037 0.155 0.000 0.627 93 A CB -1.441 17.636 19.000 0.128 0.000 0.818 93 A HN 0.457 nan 8.150 nan 0.000 0.445 94 G N -0.348 108.527 108.800 0.124 0.000 2.418 94 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 94 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 94 G C 1.558 176.523 174.900 0.108 0.000 1.158 94 G CA 1.060 46.219 45.100 0.098 0.000 0.771 94 G HN 0.443 nan 8.290 nan 0.000 0.545 95 L N -0.065 121.244 121.223 0.143 0.000 2.056 95 L HA 0.064 4.404 4.340 0.000 0.000 0.207 95 L C 2.826 179.803 176.870 0.178 0.000 1.078 95 L CA 0.550 55.484 54.840 0.156 0.000 0.749 95 L CB -0.267 41.888 42.059 0.160 0.000 0.901 95 L HN 0.190 nan 8.230 nan 0.000 0.433 96 I N -0.179 120.477 120.570 0.145 0.000 2.252 96 I HA -0.272 3.898 4.170 0.000 0.000 0.245 96 I C 2.601 178.797 176.117 0.132 0.000 1.102 96 I CA 0.945 62.325 61.300 0.134 0.000 1.385 96 I CB -0.163 37.894 38.000 0.095 0.000 1.064 96 I HN 0.164 nan 8.210 nan 0.000 0.414 97 K N 1.603 122.063 120.400 0.099 0.000 2.152 97 K HA -0.219 4.101 4.320 0.000 0.000 0.206 97 K C 1.779 178.405 176.600 0.044 0.000 1.048 97 K CA 1.611 57.939 56.287 0.067 0.000 0.933 97 K CB -0.158 32.374 32.500 0.054 0.000 0.721 97 K HN 0.310 nan 8.250 nan 0.000 0.447 98 E N -1.199 119.022 120.200 0.035 0.000 2.265 98 E HA -0.163 4.187 4.350 0.000 0.000 0.196 98 E C 1.479 177.947 176.600 -0.220 0.000 0.996 98 E CA 0.960 57.309 56.400 -0.084 0.000 0.832 98 E CB 0.009 29.642 29.700 -0.112 0.000 0.756 98 E HN 0.488 nan 8.360 nan 0.000 0.491 99 H N -1.475 117.617 119.070 0.037 0.000 2.695 99 H HA 0.154 4.710 4.556 -0.000 0.000 0.267 99 H C 0.184 175.535 175.328 0.038 0.000 0.973 99 H CA 0.296 56.367 56.048 0.039 0.000 1.223 99 H CB 1.087 30.878 29.762 0.048 0.000 1.442 99 H HN -0.004 nan 8.280 nan 0.000 0.478 100 D N 0.896 121.385 120.400 0.148 0.000 2.629 100 D HA 0.054 4.694 4.640 0.000 0.000 0.250 100 D C 0.517 176.854 176.300 0.063 0.000 1.126 100 D CA -0.236 53.823 54.000 0.098 0.000 0.852 100 D CB 2.277 43.138 40.800 0.102 0.000 1.335 100 D HN -0.042 nan 8.370 nan 0.000 0.518 101 E N 2.310 122.535 120.200 0.042 0.000 2.268 101 E HA -0.098 4.252 4.350 0.000 0.000 0.195 101 E C 1.560 178.177 176.600 0.029 0.000 0.995 101 E CA 0.574 56.990 56.400 0.027 0.000 0.836 101 E CB 0.206 29.914 29.700 0.013 0.000 0.763 101 E HN 0.495 nan 8.360 nan 0.000 0.491 102 R N -0.110 120.411 120.500 0.035 0.000 2.152 102 R HA -0.072 4.268 4.340 0.000 0.000 0.232 102 R C 1.650 177.972 176.300 0.037 0.000 1.117 102 R CA 0.659 56.778 56.100 0.032 0.000 0.981 102 R CB -0.322 29.999 30.300 0.035 0.000 0.870 102 R HN 0.213 nan 8.270 nan 0.000 0.451 103 G N 0.220 109.049 108.800 0.047 0.000 2.622 103 G HA2 -0.461 3.499 3.960 0.000 0.000 0.307 103 G HA3 -0.461 3.499 3.960 0.000 0.000 0.307 103 G C 0.926 175.859 174.900 0.055 0.000 1.226 103 G CA 0.602 45.734 45.100 0.054 0.000 0.997 103 G HN 0.423 nan 8.290 nan 0.000 0.551 104 A N -0.396 122.456 122.820 0.053 0.000 2.019 104 A HA 0.252 4.572 4.320 0.000 0.000 0.219 104 A C 2.361 179.965 177.584 0.034 0.000 1.164 104 A CA 2.727 54.794 52.037 0.051 0.000 0.644 104 A CB -1.327 17.707 19.000 0.056 0.000 0.805 104 A HN 1.997 nan 8.150 nan 0.000 0.449 105 D N -0.645 119.773 120.400 0.031 0.000 2.348 105 D HA 0.323 4.963 4.640 0.000 0.000 0.216 105 D C 1.687 178.000 176.300 0.022 0.000 0.970 105 D CA 1.204 55.217 54.000 0.023 0.000 0.889 105 D CB -0.404 40.408 40.800 0.021 0.000 0.912 105 D HN 0.712 nan 8.370 nan 0.000 0.524 106 A N -0.343 122.494 122.820 0.029 0.000 2.251 106 A HA 0.428 4.748 4.320 0.000 0.000 0.209 106 A C 0.905 178.502 177.584 0.021 0.000 1.187 106 A CA -0.032 52.023 52.037 0.031 0.000 0.823 106 A CB -0.062 18.964 19.000 0.044 0.000 0.846 106 A HN 0.520 nan 8.150 nan 0.000 0.486 107 I N 0.623 121.198 120.570 0.010 0.000 2.312 107 I HA 0.449 4.619 4.170 0.000 0.000 0.290 107 I C 0.874 176.969 176.117 -0.037 0.000 1.008 107 I CA -0.482 60.809 61.300 -0.016 0.000 1.226 107 I CB 1.374 39.359 38.000 -0.025 0.000 1.371 107 I HN 0.177 nan 8.210 nan 0.000 0.468 108 G N 3.950 112.728 108.800 -0.038 0.000 2.795 108 G HA2 0.758 4.718 3.960 0.000 0.000 0.267 108 G HA3 0.758 4.718 3.960 0.000 0.000 0.267 108 G C -0.787 174.070 174.900 -0.072 0.000 1.362 108 G CA -0.413 44.662 45.100 -0.042 0.000 1.048 108 G HN 0.625 nan 8.290 nan 0.000 0.547 109 S N -1.704 113.968 115.700 -0.047 0.000 2.570 109 S HA 0.738 5.208 4.470 0.000 0.000 0.270 109 S C -1.359 173.258 174.600 0.029 0.000 1.149 109 S CA -0.783 57.390 58.200 -0.044 0.000 0.837 109 S CB 1.652 64.772 63.200 -0.134 0.000 1.124 109 S HN 0.579 nan 8.310 nan 0.000 0.465 110 L N 1.525 122.808 121.223 0.099 0.000 2.401 110 L HA 0.570 4.910 4.340 0.000 0.000 0.266 110 L C -0.022 176.918 176.870 0.117 0.000 0.991 110 L CA -0.761 54.157 54.840 0.130 0.000 0.818 110 L CB 1.966 44.142 42.059 0.194 0.000 1.321 110 L HN 0.835 nan 8.230 nan 0.000 0.413 111 E N 2.869 123.127 120.200 0.097 0.000 2.437 111 E HA -0.075 4.275 4.350 0.000 0.000 0.263 111 E C 0.908 177.562 176.600 0.089 0.000 1.030 111 E CA 0.225 56.681 56.400 0.093 0.000 0.934 111 E CB 0.980 30.748 29.700 0.113 0.000 0.943 111 E HN 0.595 nan 8.360 nan 0.000 0.444 112 R N 3.095 123.607 120.500 0.020 0.000 2.133 112 R HA -0.231 4.109 4.340 0.000 0.000 0.245 112 R C 2.023 178.094 176.300 -0.382 0.000 1.137 112 R CA 2.407 58.364 56.100 -0.238 0.000 0.947 112 R CB -0.366 29.766 30.300 -0.280 0.000 0.865 112 R HN 0.585 nan 8.270 nan 0.000 0.437 113 F N 0.170 120.131 119.950 0.017 0.000 2.259 113 F HA 0.038 4.565 4.527 0.000 0.000 0.298 113 F C 2.523 178.418 175.800 0.158 0.000 1.088 113 F CA 0.973 59.060 58.000 0.144 0.000 1.358 113 F CB -0.389 38.712 39.000 0.169 0.000 1.040 113 F HN 0.214 nan 8.300 nan 0.000 0.505 114 A N -0.365 122.606 122.820 0.252 0.000 1.933 114 A HA -0.212 4.108 4.320 0.000 0.000 0.218 114 A C 2.078 179.758 177.584 0.160 0.000 1.175 114 A CA 1.259 53.405 52.037 0.181 0.000 0.628 114 A CB -1.298 17.786 19.000 0.139 0.000 0.814 114 A HN 0.420 nan 8.150 nan 0.000 0.444 115 F N -0.760 119.182 119.950 -0.014 0.000 2.113 115 F HA -0.174 4.353 4.527 0.000 0.000 0.297 115 F C 2.131 177.978 175.800 0.079 0.000 1.103 115 F CA 1.691 59.677 58.000 -0.024 0.000 1.248 115 F CB -0.234 38.696 39.000 -0.117 0.000 0.999 115 F HN 0.296 nan 8.300 nan 0.000 0.475 116 Y N 0.995 121.507 120.300 0.353 0.000 2.165 116 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 116 Y C 2.523 178.497 175.900 0.123 0.000 1.155 116 Y CA 1.421 59.659 58.100 0.230 0.000 1.164 116 Y CB -1.161 37.352 38.460 0.089 0.000 0.978 116 Y HN 0.086 nan 8.280 nan 0.000 0.513 117 E N -0.211 120.150 120.200 0.269 0.000 2.077 117 E HA -0.226 4.124 4.350 0.000 0.000 0.193 117 E C 2.196 178.841 176.600 0.076 0.000 0.989 117 E CA 1.306 57.800 56.400 0.157 0.000 0.800 117 E CB -0.315 29.470 29.700 0.142 0.000 0.746 117 E HN 0.447 nan 8.360 nan 0.000 0.452 118 Q N 0.559 120.367 119.800 0.013 0.000 2.079 118 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 118 Q C 1.929 177.876 176.000 -0.089 0.000 0.974 118 Q CA 1.758 57.519 55.803 -0.070 0.000 0.840 118 Q CB -0.402 28.237 28.738 -0.164 0.000 0.898 118 Q HN 0.202 nan 8.270 nan 0.000 0.430 119 A N 0.502 123.263 122.820 -0.097 0.000 1.972 119 A HA -0.185 4.135 4.320 0.000 0.000 0.219 119 A C 1.886 179.513 177.584 0.072 0.000 1.169 119 A CA 1.551 53.575 52.037 -0.022 0.000 0.635 119 A CB -0.442 18.669 19.000 0.185 0.000 0.810 119 A HN 0.390 nan 8.150 nan 0.000 0.446 120 K N -0.058 120.398 120.400 0.093 0.000 2.360 120 K HA -0.091 4.229 4.320 0.000 0.000 0.201 120 K C 0.680 177.305 176.600 0.041 0.000 1.046 120 K CA 1.098 57.427 56.287 0.070 0.000 0.945 120 K CB -0.111 32.429 32.500 0.067 0.000 0.750 120 K HN 0.402 nan 8.250 nan 0.000 0.464 121 N N 0.388 119.104 118.700 0.027 0.000 2.336 121 N HA 0.042 4.782 4.740 0.000 0.000 0.189 121 N C -0.059 175.471 175.510 0.033 0.000 1.113 121 N CA 0.103 53.167 53.050 0.023 0.000 0.858 121 N CB 0.362 38.856 38.487 0.011 0.000 0.970 121 N HN 0.085 nan 8.380 nan 0.000 0.471 122 A N 0.210 123.046 122.820 0.028 0.000 2.445 122 A HA 0.008 4.328 4.320 0.000 0.000 0.242 122 A C 0.969 178.603 177.584 0.084 0.000 1.075 122 A CA -0.257 51.808 52.037 0.046 0.000 0.777 122 A CB 0.201 19.209 19.000 0.013 0.000 1.013 122 A HN 0.319 nan 8.150 nan 0.000 0.493 123 Y N 1.125 121.424 120.300 -0.001 0.000 2.293 123 Y HA 0.070 4.620 4.550 0.000 0.000 0.291 123 Y C 0.905 176.807 175.900 0.004 0.000 1.137 123 Y CA 1.199 59.302 58.100 0.005 0.000 1.202 123 Y CB 0.058 38.527 38.460 0.014 0.000 0.990 123 Y HN 0.789 nan 8.280 nan 0.000 0.537 124 C N 0.439 119.741 119.300 0.004 0.000 2.782 124 C HA 0.685 5.145 4.460 0.000 0.000 0.328 124 C C -1.428 173.544 174.990 -0.030 0.000 1.145 124 C CA -0.927 58.052 59.018 -0.064 0.000 1.358 124 C CB 0.616 28.356 27.740 0.000 0.000 1.841 124 C HN -0.098 nan 8.230 nan 0.000 0.477 125 V N 6.668 126.563 119.914 -0.031 0.000 2.409 125 V HA 0.476 4.596 4.120 0.000 0.000 0.291 125 V C -0.110 175.975 176.094 -0.014 0.000 1.020 125 V CA -0.262 62.032 62.300 -0.010 0.000 0.848 125 V CB 1.569 33.427 31.823 0.058 0.000 0.990 125 V HN 0.753 nan 8.190 nan 0.000 0.430 126 I N 4.305 124.852 120.570 -0.038 0.000 2.297 126 I HA 0.484 4.654 4.170 0.000 0.000 0.291 126 I C 0.737 176.853 176.117 -0.002 0.000 1.033 126 I CA -0.340 60.944 61.300 -0.027 0.000 1.253 126 I CB 1.468 39.433 38.000 -0.059 0.000 1.396 126 I HN 0.685 nan 8.210 nan 0.000 0.476 127 A N 5.870 128.709 122.820 0.031 0.000 2.539 127 A HA 0.420 4.740 4.320 0.000 0.000 0.306 127 A C 0.610 178.227 177.584 0.055 0.000 1.392 127 A CA -0.335 51.737 52.037 0.059 0.000 1.060 127 A CB -0.167 18.874 19.000 0.069 0.000 1.134 127 A HN 0.768 nan 8.150 nan 0.000 0.542 128 S N 1.864 117.597 115.700 0.054 0.000 2.655 128 S HA 0.549 5.019 4.470 0.000 0.000 0.265 128 S C 0.889 175.527 174.600 0.063 0.000 1.240 128 S CA 0.059 58.299 58.200 0.068 0.000 0.986 128 S CB 1.315 64.558 63.200 0.071 0.000 0.985 128 S HN 1.058 nan 8.310 nan 0.000 0.562 129 G N -0.415 108.419 108.800 0.057 0.000 3.523 129 G HA2 0.225 4.185 3.960 0.000 0.000 0.270 129 G HA3 0.225 4.185 3.960 0.000 0.000 0.270 129 G C 0.014 174.939 174.900 0.042 0.000 1.134 129 G CA -0.364 44.758 45.100 0.036 0.000 0.825 129 G HN 0.734 nan 8.290 nan 0.000 0.534 130 E N 1.313 121.551 120.200 0.062 0.000 2.493 130 E HA 0.091 4.441 4.350 0.000 0.000 0.255 130 E C 1.652 178.277 176.600 0.041 0.000 0.999 130 E CA 0.335 56.773 56.400 0.064 0.000 0.934 130 E CB 0.785 30.544 29.700 0.098 0.000 0.940 130 E HN 0.194 nan 8.360 nan 0.000 0.473 131 S N 3.407 119.122 115.700 0.024 0.000 2.470 131 S HA 0.154 4.624 4.470 0.000 0.000 0.225 131 S C 0.964 175.562 174.600 -0.005 0.000 1.006 131 S CA 0.062 58.266 58.200 0.007 0.000 0.934 131 S CB 0.039 63.240 63.200 0.001 0.000 0.778 131 S HN 0.585 nan 8.310 nan 0.000 0.517 132 A N 1.924 124.741 122.820 -0.005 0.000 2.511 132 A HA 0.281 4.601 4.320 0.000 0.000 0.242 132 A C 0.382 177.956 177.584 -0.017 0.000 1.069 132 A CA -0.229 51.794 52.037 -0.022 0.000 0.763 132 A CB -0.031 18.946 19.000 -0.039 0.000 1.001 132 A HN 0.597 nan 8.150 nan 0.000 0.498 133 Q N 0.203 119.980 119.800 -0.038 0.000 2.394 133 Q HA 0.264 4.604 4.340 0.000 0.000 0.248 133 Q C -0.784 175.235 176.000 0.032 0.000 0.992 133 Q CA 0.026 55.767 55.803 -0.104 0.000 0.888 133 Q CB 0.263 28.902 28.738 -0.165 0.000 1.257 133 Q HN 0.688 nan 8.270 nan 0.000 0.462 134 Y N -1.275 119.055 120.300 0.050 0.000 3.491 134 Y HA -0.300 4.250 4.550 -0.000 0.000 0.215 134 Y C 0.500 176.557 175.900 0.261 0.000 1.219 134 Y CA 0.555 58.737 58.100 0.137 0.000 1.485 134 Y CB -1.992 36.612 38.460 0.240 0.000 1.450 134 Y HN 0.654 nan 8.280 nan 0.000 0.603 135 A N -0.855 122.101 122.820 0.227 0.000 2.460 135 A HA 0.213 4.533 4.320 0.000 0.000 0.258 135 A C 0.733 178.492 177.584 0.292 0.000 1.300 135 A CA -0.399 51.807 52.037 0.282 0.000 0.913 135 A CB -0.039 19.062 19.000 0.168 0.000 1.031 135 A HN 0.364 nan 8.150 nan 0.000 0.512 136 N N 0.291 119.056 118.700 0.108 0.000 2.525 136 N HA 0.410 5.150 4.740 0.000 0.000 0.271 136 N C -1.085 174.475 175.510 0.083 0.000 1.194 136 N CA 0.141 53.173 53.050 -0.031 0.000 0.964 136 N CB 1.751 40.054 38.487 -0.307 0.000 1.126 136 N HN 0.251 nan 8.380 nan 0.000 0.452 137 L N 2.392 123.654 121.223 0.065 0.000 2.516 137 L HA 0.497 4.837 4.340 0.000 0.000 0.267 137 L C -1.123 175.742 176.870 -0.010 0.000 0.957 137 L CA -0.349 54.510 54.840 0.032 0.000 0.860 137 L CB 1.377 43.309 42.059 -0.211 0.000 1.265 137 L HN 0.437 nan 8.230 nan 0.000 0.403 138 I N 5.528 126.105 120.570 0.011 0.000 2.365 138 I HA 0.390 4.560 4.170 0.000 0.000 0.291 138 I C -0.625 175.447 176.117 -0.075 0.000 1.004 138 I CA -0.496 60.742 61.300 -0.102 0.000 1.311 138 I CB 1.112 38.985 38.000 -0.212 0.000 1.401 138 I HN 0.423 nan 8.210 nan 0.000 0.491 139 L N 6.155 127.333 121.223 -0.076 0.000 2.362 139 L HA 0.473 4.813 4.340 0.000 0.000 0.275 139 L C -0.455 176.510 176.870 0.159 0.000 0.998 139 L CA -0.562 54.283 54.840 0.008 0.000 0.820 139 L CB 1.971 43.954 42.059 -0.126 0.000 1.270 139 L HN 0.591 nan 8.230 nan 0.000 0.415 140 Q N 3.353 123.273 119.800 0.201 0.000 2.293 140 Q HA 0.302 4.642 4.340 0.000 0.000 0.261 140 Q C -0.800 175.298 176.000 0.164 0.000 0.960 140 Q CA -0.709 55.201 55.803 0.178 0.000 0.882 140 Q CB 2.050 30.834 28.738 0.076 0.000 1.275 140 Q HN 0.414 nan 8.270 nan 0.000 0.445 141 K N 2.201 122.619 120.400 0.030 0.000 2.298 141 K HA 0.393 4.713 4.320 0.000 0.000 0.280 141 K C -0.092 176.391 176.600 -0.196 0.000 1.032 141 K CA -0.049 55.974 56.287 -0.439 0.000 0.958 141 K CB 0.722 32.867 32.500 -0.592 0.000 0.978 141 K HN 0.777 nan 8.250 nan 0.000 0.472 142 G N 1.744 110.378 108.800 -0.278 0.000 2.606 142 G HA2 0.319 4.279 3.960 0.000 0.000 0.262 142 G HA3 0.319 4.279 3.960 0.000 0.000 0.262 142 G C -0.851 173.765 174.900 -0.473 0.000 1.394 142 G CA -0.709 44.259 45.100 -0.221 0.000 1.044 142 G HN 0.474 nan 8.290 nan 0.000 0.553 143 V N -0.338 119.157 119.914 -0.698 0.000 2.567 143 V HA 0.314 4.434 4.120 0.000 0.000 0.289 143 V C 0.060 175.757 176.094 -0.662 0.000 1.049 143 V CA -0.480 61.292 62.300 -0.879 0.000 0.969 143 V CB 1.659 32.669 31.823 -1.354 0.000 0.995 143 V HN 0.350 nan 8.190 nan 0.000 0.471 144 V N 5.797 125.418 119.914 -0.488 0.000 2.368 144 V HA 0.330 4.450 4.120 0.000 0.000 0.266 144 V C 0.003 175.924 176.094 -0.288 0.000 1.045 144 V CA -0.224 61.903 62.300 -0.287 0.000 0.899 144 V CB 0.166 31.886 31.823 -0.171 0.000 1.006 144 V HN 0.587 nan 8.190 nan 0.000 0.470 145 F N 0.000 119.910 119.950 -0.067 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 145 F CA 0.000 57.973 58.000 -0.046 0.000 1.383 145 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574