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 2ga6_1_A DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTH TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCcLYcR CHIDHPNXXX FcDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.606 177.584 0.037 0.000 1.274 9 A CA 0.000 52.068 52.037 0.051 0.000 0.836 9 A CB 0.000 19.039 19.000 0.065 0.000 0.831 10 N N 1.316 120.034 118.700 0.029 0.000 2.058 10 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 10 N C 1.784 177.287 175.510 -0.012 0.000 1.037 10 N CA 1.947 54.999 53.050 0.004 0.000 0.848 10 N CB -0.357 38.133 38.487 0.004 0.000 1.021 10 N HN 0.447 nan 8.380 nan 0.000 0.422 11 S N -0.026 115.681 115.700 0.011 0.000 2.399 11 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 11 S C 1.900 176.520 174.600 0.033 0.000 1.022 11 S CA 1.304 59.519 58.200 0.024 0.000 0.983 11 S CB -0.306 62.917 63.200 0.038 0.000 0.803 11 S HN 0.464 nan 8.310 nan 0.000 0.480 12 T N 1.909 116.478 114.554 0.025 0.000 2.701 12 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 12 T C 1.999 176.714 174.700 0.024 0.000 1.040 12 T CA 1.359 63.479 62.100 0.033 0.000 1.147 12 T CB -0.552 68.328 68.868 0.020 0.000 0.865 12 T HN 0.221 nan 8.240 nan 0.000 0.426 13 V N 1.997 121.869 119.914 -0.071 0.000 2.233 13 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 13 V C 2.595 178.663 176.094 -0.043 0.000 1.050 13 V CA 1.649 63.840 62.300 -0.182 0.000 1.010 13 V CB -0.979 30.613 31.823 -0.385 0.000 0.637 13 V HN 0.401 nan 8.190 nan 0.000 0.444 14 L N 0.234 121.404 121.223 -0.088 0.000 2.043 14 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 14 L C 2.772 179.611 176.870 -0.051 0.000 1.075 14 L CA 2.021 56.790 54.840 -0.118 0.000 0.752 14 L CB -0.737 41.252 42.059 -0.116 0.000 0.891 14 L HN 0.446 nan 8.230 nan 0.000 0.432 15 S N -0.187 115.548 115.700 0.059 0.000 2.356 15 S HA -0.237 4.232 4.470 -0.000 0.000 0.223 15 S C 2.003 176.761 174.600 0.263 0.000 1.032 15 S CA 1.358 59.674 58.200 0.194 0.000 1.005 15 S CB -0.401 62.930 63.200 0.219 0.000 0.867 15 S HN 0.421 nan 8.310 nan 0.000 0.449 16 F N 2.172 122.159 119.950 0.060 0.000 2.065 16 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 16 F C 2.367 178.199 175.800 0.054 0.000 1.112 16 F CA 1.728 59.763 58.000 0.057 0.000 1.212 16 F CB -1.150 37.834 39.000 -0.026 0.000 0.975 16 F HN 0.356 nan 8.300 nan 0.000 0.476 17 C N 0.893 119.951 119.300 -0.404 0.000 2.457 17 C HA 0.091 4.551 4.460 -0.000 0.000 0.278 17 C C 3.173 177.951 174.990 -0.354 0.000 1.309 17 C CA 0.720 59.432 59.018 -0.510 0.000 1.735 17 C CB -1.892 25.666 27.740 -0.302 0.000 1.992 17 C HN 0.677 nan 8.230 nan 0.000 0.493 18 A N 0.648 123.281 122.820 -0.311 0.000 1.892 18 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 18 A C 1.575 178.820 177.584 -0.564 0.000 1.188 18 A CA 1.713 53.467 52.037 -0.473 0.000 0.631 18 A CB -0.815 17.800 19.000 -0.641 0.000 0.822 18 A HN 0.611 nan 8.150 nan 0.000 0.447 19 F N -0.072 119.809 119.950 -0.115 0.000 2.732 19 F HA 0.460 4.987 4.527 -0.000 0.000 0.303 19 F C 1.284 177.019 175.800 -0.109 0.000 1.110 19 F CA -0.093 57.858 58.000 -0.082 0.000 1.355 19 F CB -0.176 38.797 39.000 -0.045 0.000 1.081 19 F HN 0.199 nan 8.300 nan 0.000 0.565 20 A N 0.542 123.309 122.820 -0.088 0.000 2.388 20 A HA 0.386 4.706 4.320 -0.000 0.000 0.257 20 A C 1.582 179.130 177.584 -0.060 0.000 1.095 20 A CA -0.031 51.934 52.037 -0.121 0.000 0.791 20 A CB 0.428 19.258 19.000 -0.283 0.000 1.029 20 A HN 0.273 nan 8.150 nan 0.000 0.489 21 V N -0.407 119.493 119.914 -0.024 0.000 2.332 21 V HA -0.085 4.035 4.120 -0.000 0.000 0.248 21 V C 0.681 176.768 176.094 -0.013 0.000 1.055 21 V CA 2.218 64.513 62.300 -0.008 0.000 1.038 21 V CB -0.518 31.308 31.823 0.005 0.000 0.651 21 V HN 0.778 nan 8.190 nan 0.000 0.450 22 D N 0.224 120.612 120.400 -0.020 0.000 2.438 22 D HA 0.353 4.993 4.640 -0.000 0.000 0.257 22 D C -1.991 174.292 176.300 -0.028 0.000 1.148 22 D CA -2.206 51.792 54.000 -0.003 0.000 0.902 22 D CB 1.817 42.624 40.800 0.011 0.000 1.062 22 D HN 0.128 nan 8.370 nan 0.000 0.518 23 P HA -0.139 nan 4.420 nan 0.000 0.215 23 P C 1.218 178.476 177.300 -0.070 0.000 1.157 23 P CA 1.562 64.596 63.100 -0.110 0.000 0.874 23 P CB 0.318 31.950 31.700 -0.114 0.000 0.790 24 A N -0.046 122.773 122.820 -0.001 0.000 1.892 24 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 24 A C 2.304 179.931 177.584 0.073 0.000 1.188 24 A CA 2.271 54.332 52.037 0.040 0.000 0.631 24 A CB -1.340 17.720 19.000 0.100 0.000 0.822 24 A HN 0.151 nan 8.150 nan 0.000 0.447 25 K N -0.455 119.976 120.400 0.052 0.000 2.057 25 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 25 K C 2.156 178.807 176.600 0.085 0.000 1.049 25 K CA 1.213 57.534 56.287 0.057 0.000 0.931 25 K CB -0.351 32.174 32.500 0.042 0.000 0.714 25 K HN 0.367 nan 8.250 nan 0.000 0.440 26 A N 0.404 123.251 122.820 0.045 0.000 1.908 26 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 26 A C 2.074 179.851 177.584 0.323 0.000 1.181 26 A CA 1.548 53.618 52.037 0.055 0.000 0.627 26 A CB -0.933 17.823 19.000 -0.406 0.000 0.818 26 A HN 0.593 nan 8.150 nan 0.000 0.445 27 Y N 0.540 120.894 120.300 0.091 0.000 2.293 27 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 27 Y C 2.258 178.297 175.900 0.232 0.000 1.137 27 Y CA 1.795 60.007 58.100 0.187 0.000 1.202 27 Y CB -0.280 38.197 38.460 0.029 0.000 0.990 27 Y HN 0.380 nan 8.280 nan 0.000 0.537 28 K N 0.019 120.457 120.400 0.063 0.000 2.001 28 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 28 K C 1.644 178.231 176.600 -0.020 0.000 1.048 28 K CA 1.926 58.185 56.287 -0.045 0.000 0.932 28 K CB -0.265 32.242 32.500 0.011 0.000 0.715 28 K HN 0.207 nan 8.250 nan 0.000 0.437 29 D N -0.215 120.234 120.400 0.083 0.000 2.182 29 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 29 D C 1.729 178.076 176.300 0.078 0.000 0.986 29 D CA 0.995 55.047 54.000 0.087 0.000 0.847 29 D CB -0.268 40.624 40.800 0.153 0.000 0.942 29 D HN 0.346 nan 8.370 nan 0.000 0.467 30 Y N 1.574 121.891 120.300 0.029 0.000 2.163 30 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 30 Y C 2.196 178.014 175.900 -0.136 0.000 1.136 30 Y CA 1.244 59.318 58.100 -0.044 0.000 1.147 30 Y CB -0.521 37.998 38.460 0.099 0.000 0.987 30 Y HN -0.123 nan 8.280 nan 0.000 0.509 31 L N 0.081 121.064 121.223 -0.400 0.000 1.994 31 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 31 L C 2.838 179.514 176.870 -0.322 0.000 1.071 31 L CA 1.295 55.845 54.840 -0.484 0.000 0.745 31 L CB -1.199 40.609 42.059 -0.419 0.000 0.892 31 L HN 0.362 nan 8.230 nan 0.000 0.431 32 A N -0.734 121.962 122.820 -0.207 0.000 2.042 32 A HA -0.191 4.129 4.320 -0.000 0.000 0.222 32 A C 2.045 179.544 177.584 -0.142 0.000 1.167 32 A CA 1.958 53.912 52.037 -0.137 0.000 0.649 32 A CB -0.519 18.431 19.000 -0.082 0.000 0.809 32 A HN 0.414 nan 8.150 nan 0.000 0.457 33 S N -0.688 114.904 115.700 -0.181 0.000 2.677 33 S HA 0.405 4.875 4.470 -0.000 0.000 0.246 33 S C 1.097 175.570 174.600 -0.213 0.000 1.005 33 S CA 0.427 58.529 58.200 -0.164 0.000 1.062 33 S CB -0.520 62.596 63.200 -0.140 0.000 0.778 33 S HN 1.555 nan 8.310 nan 0.000 0.461 34 G N 1.421 110.088 108.800 -0.222 0.000 2.273 34 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.280 34 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.280 34 G C 0.277 174.990 174.900 -0.310 0.000 1.047 34 G CA -0.136 44.837 45.100 -0.213 0.000 0.869 34 G HN 0.795 nan 8.290 nan 0.000 0.502 35 G N -1.074 107.388 108.800 -0.563 0.000 2.395 35 G HA2 0.544 4.504 3.960 -0.000 0.000 0.283 35 G HA3 0.544 4.504 3.960 -0.000 0.000 0.283 35 G C 0.122 174.705 174.900 -0.527 0.000 1.178 35 G CA 0.103 44.632 45.100 -0.951 0.000 0.837 35 G HN 0.658 nan 8.290 nan 0.000 0.518 36 Q N 2.132 121.839 119.800 -0.156 0.000 2.297 36 Q HA 0.210 4.550 4.340 -0.000 0.000 0.267 36 Q C -2.102 174.049 176.000 0.253 0.000 1.006 36 Q CA -1.297 54.543 55.803 0.062 0.000 0.896 36 Q CB 0.717 29.518 28.738 0.105 0.000 1.186 36 Q HN 0.209 nan 8.270 nan 0.000 0.392 37 P HA -0.067 nan 4.420 nan 0.000 0.266 37 P C -0.629 176.832 177.300 0.268 0.000 1.193 37 P CA 0.325 63.598 63.100 0.287 0.000 0.770 37 P CB 0.430 32.220 31.700 0.150 0.000 0.836 38 I N 1.294 122.027 120.570 0.272 0.000 2.710 38 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 38 I C 1.471 177.613 176.117 0.041 0.000 1.181 38 I CA 0.653 61.996 61.300 0.072 0.000 1.430 38 I CB 0.241 38.167 38.000 -0.124 0.000 1.367 38 I HN 0.463 nan 8.210 nan 0.000 0.577 39 T N 1.356 115.930 114.554 0.033 0.000 2.819 39 T HA 0.363 4.713 4.350 -0.000 0.000 0.271 39 T C 0.490 175.207 174.700 0.029 0.000 0.986 39 T CA -0.687 61.435 62.100 0.038 0.000 0.989 39 T CB 1.349 70.249 68.868 0.053 0.000 1.396 39 T HN 0.660 nan 8.240 nan 0.000 0.597 40 N N -0.767 117.965 118.700 0.053 0.000 2.776 40 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 40 N C -0.410 175.143 175.510 0.073 0.000 1.112 40 N CA 0.562 53.646 53.050 0.058 0.000 0.733 40 N CB -2.289 36.221 38.487 0.038 0.000 1.097 40 N HN 0.733 nan 8.380 nan 0.000 0.558 41 C N 0.638 120.001 119.300 0.105 0.000 2.605 41 C HA 0.469 4.929 4.460 -0.000 0.000 0.404 41 C C 1.571 176.712 174.990 0.251 0.000 1.284 41 C CA -1.072 58.038 59.018 0.155 0.000 2.199 41 C CB 0.852 28.659 27.740 0.112 0.000 2.647 41 C HN 0.250 nan 8.230 nan 0.000 0.604 42 V N 1.388 121.441 119.914 0.232 0.000 2.385 42 V HA 0.392 4.512 4.120 -0.000 0.000 0.269 42 V C -0.084 176.089 176.094 0.131 0.000 1.043 42 V CA -0.360 62.040 62.300 0.166 0.000 0.906 42 V CB 0.097 31.988 31.823 0.113 0.000 0.995 42 V HN 0.815 nan 8.190 nan 0.000 0.467 43 K N 5.450 125.835 120.400 -0.025 0.000 2.218 43 K HA 0.507 4.827 4.320 -0.000 0.000 0.276 43 K C -0.371 176.142 176.600 -0.145 0.000 1.022 43 K CA -0.665 55.453 56.287 -0.283 0.000 0.946 43 K CB 1.079 33.391 32.500 -0.314 0.000 1.000 43 K HN 0.652 nan 8.250 nan 0.000 0.468 44 M N 3.539 123.032 119.600 -0.177 0.000 2.209 44 M HA 0.169 4.649 4.480 -0.000 0.000 0.355 44 M C -0.333 175.897 176.300 -0.117 0.000 1.171 44 M CA -1.172 54.062 55.300 -0.109 0.000 1.069 44 M CB 0.393 32.915 32.600 -0.129 0.000 1.622 44 M HN 0.340 nan 8.290 nan 0.000 0.459 45 L N 6.163 127.343 121.223 -0.073 0.000 2.356 45 L HA 0.356 4.696 4.340 -0.000 0.000 0.282 45 L C -0.351 176.487 176.870 -0.053 0.000 1.132 45 L CA -0.088 54.727 54.840 -0.042 0.000 0.923 45 L CB -0.526 41.518 42.059 -0.025 0.000 1.278 45 L HN 0.918 nan 8.230 nan 0.000 0.436 46 C N 1.115 120.378 119.300 -0.061 0.000 2.973 46 C HA 0.922 5.382 4.460 -0.000 0.000 0.329 46 C C 0.646 175.653 174.990 0.028 0.000 1.327 46 C CA -0.159 58.809 59.018 -0.084 0.000 1.632 46 C CB 1.266 28.883 27.740 -0.205 0.000 2.098 46 C HN 0.815 nan 8.230 nan 0.000 0.469 47 T N -1.320 113.241 114.554 0.013 0.000 2.780 47 T HA 0.348 4.698 4.350 -0.000 0.000 0.294 47 T C -0.014 174.741 174.700 0.092 0.000 0.949 47 T CA -0.085 62.067 62.100 0.087 0.000 1.074 47 T CB -0.162 68.722 68.868 0.027 0.000 0.910 47 T HN 0.799 nan 8.240 nan 0.000 0.501 48 H N 3.728 122.777 119.070 -0.034 0.000 2.970 48 H HA 0.181 4.737 4.556 -0.000 0.000 0.226 48 H C 0.776 176.094 175.328 -0.016 0.000 1.909 48 H CA -0.237 55.795 56.048 -0.027 0.000 1.388 48 H CB -0.328 29.420 29.762 -0.023 0.000 1.773 48 H HN 0.872 nan 8.280 nan 0.000 0.559 49 T N -1.774 112.808 114.554 0.047 0.000 3.296 49 T HA 0.238 4.588 4.350 -0.000 0.000 0.285 49 T C 1.120 175.821 174.700 0.002 0.000 1.014 49 T CA -0.583 61.533 62.100 0.027 0.000 0.920 49 T CB 0.641 69.520 68.868 0.018 0.000 1.143 49 T HN 0.370 nan 8.240 nan 0.000 0.522 50 G N 1.301 110.092 108.800 -0.015 0.000 2.563 50 G HA2 0.394 4.354 3.960 -0.000 0.000 0.283 50 G HA3 0.394 4.354 3.960 -0.000 0.000 0.283 50 G C 1.154 176.053 174.900 -0.002 0.000 1.309 50 G CA 0.047 45.134 45.100 -0.023 0.000 1.022 50 G HN 0.325 nan 8.290 nan 0.000 0.501 51 T N -3.507 111.046 114.554 -0.003 0.000 3.035 51 T HA 0.220 4.570 4.350 -0.000 0.000 0.268 51 T C 1.850 176.561 174.700 0.018 0.000 1.109 51 T CA 1.162 63.266 62.100 0.007 0.000 1.119 51 T CB -0.279 68.590 68.868 0.001 0.000 0.900 51 T HN 2.138 nan 8.240 nan 0.000 0.503 52 G N 1.441 110.254 108.800 0.021 0.000 2.221 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.265 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.265 52 G C -0.214 174.712 174.900 0.043 0.000 1.041 52 G CA 0.052 45.179 45.100 0.046 0.000 0.807 52 G HN 0.688 nan 8.290 nan 0.000 0.502 53 Q N -0.904 118.901 119.800 0.008 0.000 2.312 53 Q HA 0.627 4.967 4.340 -0.000 0.000 0.236 53 Q C 1.750 177.696 176.000 -0.089 0.000 0.965 53 Q CA -0.027 55.751 55.803 -0.043 0.000 0.894 53 Q CB 1.191 29.899 28.738 -0.050 0.000 1.225 53 Q HN 0.487 nan 8.270 nan 0.000 0.478 54 A N 2.828 125.471 122.820 -0.295 0.000 1.849 54 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 54 A C 0.911 178.348 177.584 -0.246 0.000 1.202 54 A CA 1.325 52.989 52.037 -0.622 0.000 0.629 54 A CB -0.117 18.035 19.000 -1.414 0.000 0.834 54 A HN 0.674 nan 8.150 nan 0.000 0.447 55 I N -0.096 120.351 120.570 -0.205 0.000 2.466 55 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 55 I C -0.336 175.774 176.117 -0.012 0.000 1.026 55 I CA -0.337 60.933 61.300 -0.049 0.000 1.078 55 I CB 2.313 40.273 38.000 -0.066 0.000 1.249 55 I HN 0.348 nan 8.210 nan 0.000 0.429 56 T N 1.024 115.617 114.554 0.064 0.000 2.865 56 T HA 0.370 4.720 4.350 -0.000 0.000 0.294 56 T C 0.676 175.471 174.700 0.159 0.000 1.119 56 T CA -0.601 61.548 62.100 0.081 0.000 1.007 56 T CB 1.885 70.796 68.868 0.072 0.000 1.225 56 T HN 0.353 nan 8.240 nan 0.000 0.515 57 V N -1.514 118.483 119.914 0.139 0.000 3.306 57 V HA 0.313 4.433 4.120 -0.000 0.000 0.264 57 V C 0.749 177.051 176.094 0.347 0.000 1.149 57 V CA 1.071 63.480 62.300 0.181 0.000 1.143 57 V CB -1.529 30.350 31.823 0.093 0.000 0.767 57 V HN 1.274 nan 8.190 nan 0.000 0.476 58 T N -3.574 111.123 114.554 0.237 0.000 2.900 58 T HA 0.591 4.940 4.350 -0.000 0.000 0.303 58 T C -3.370 171.195 174.700 -0.226 0.000 1.142 58 T CA -2.056 60.013 62.100 -0.053 0.000 1.007 58 T CB 1.736 70.560 68.868 -0.074 0.000 1.156 58 T HN 0.017 nan 8.240 nan 0.000 0.490 59 P HA 0.142 nan 4.420 nan 0.000 0.261 59 P C 0.123 177.314 177.300 -0.183 0.000 1.173 59 P CA 0.371 63.246 63.100 -0.375 0.000 0.760 59 P CB 0.271 31.709 31.700 -0.438 0.000 0.783 60 E N 1.321 121.460 120.200 -0.102 0.000 2.810 60 E HA 0.177 4.527 4.350 -0.000 0.000 0.214 60 E C 0.232 176.795 176.600 -0.062 0.000 0.980 60 E CA -0.353 56.008 56.400 -0.065 0.000 1.159 60 E CB 0.605 30.294 29.700 -0.018 0.000 1.047 60 E HN 0.423 nan 8.360 nan 0.000 0.484 61 A N 2.213 124.959 122.820 -0.124 0.000 2.561 61 A HA 0.164 4.484 4.320 -0.000 0.000 0.234 61 A C 0.614 178.160 177.584 -0.063 0.000 1.055 61 A CA 0.015 51.976 52.037 -0.125 0.000 0.756 61 A CB -0.096 18.702 19.000 -0.337 0.000 0.986 61 A HN 0.285 nan 8.150 nan 0.000 0.505 62 N N 1.214 119.941 118.700 0.044 0.000 2.671 62 N HA 0.380 5.120 4.740 -0.000 0.000 0.303 62 N C 0.751 176.367 175.510 0.177 0.000 1.277 62 N CA -0.766 52.339 53.050 0.091 0.000 0.933 62 N CB 0.093 38.626 38.487 0.077 0.000 1.190 62 N HN 0.370 nan 8.380 nan 0.000 0.600 63 M N -0.403 119.276 119.600 0.131 0.000 2.260 63 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 63 M C -0.221 176.128 176.300 0.083 0.000 1.066 63 M CA 1.391 56.746 55.300 0.093 0.000 1.082 63 M CB -0.962 31.662 32.600 0.041 0.000 1.388 63 M HN 0.566 nan 8.290 nan 0.000 0.419 64 D N 0.401 120.859 120.400 0.097 0.000 2.427 64 D HA 0.179 4.819 4.640 -0.000 0.000 0.224 64 D C 0.342 176.698 176.300 0.094 0.000 1.157 64 D CA 0.182 54.231 54.000 0.082 0.000 0.828 64 D CB 0.462 41.310 40.800 0.081 0.000 0.974 64 D HN 0.459 nan 8.370 nan 0.000 0.498 65 Q N -0.075 119.809 119.800 0.140 0.000 2.605 65 Q HA 0.446 4.786 4.340 -0.000 0.000 0.296 65 Q C -0.593 175.499 176.000 0.153 0.000 1.056 65 Q CA -0.901 54.972 55.803 0.117 0.000 0.778 65 Q CB 2.358 31.158 28.738 0.103 0.000 1.497 65 Q HN -0.143 nan 8.270 nan 0.000 0.443 66 E N 0.441 120.700 120.200 0.097 0.000 2.293 66 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 66 E C -1.334 175.230 176.600 -0.060 0.000 0.879 66 E CA -0.525 55.872 56.400 -0.005 0.000 0.756 66 E CB 2.394 32.076 29.700 -0.029 0.000 1.208 66 E HN 0.371 nan 8.360 nan 0.000 0.428 67 S N 1.940 117.494 115.700 -0.244 0.000 2.437 67 S HA 0.606 5.076 4.470 -0.000 0.000 0.305 67 S C -0.775 173.703 174.600 -0.204 0.000 1.109 67 S CA -0.529 57.611 58.200 -0.100 0.000 1.099 67 S CB 0.160 63.278 63.200 -0.137 0.000 1.004 67 S HN 0.243 nan 8.310 nan 0.000 0.475 68 F N 0.758 120.773 119.950 0.108 0.000 2.575 68 F HA 0.626 5.153 4.527 -0.000 0.000 0.330 68 F C 1.075 176.970 175.800 0.160 0.000 1.056 68 F CA -0.972 57.094 58.000 0.110 0.000 0.964 68 F CB 0.880 39.925 39.000 0.074 0.000 1.258 68 F HN 0.586 nan 8.300 nan 0.000 0.484 69 G N 0.371 109.361 108.800 0.318 0.000 2.378 69 G HA2 0.382 4.342 3.960 -0.000 0.000 0.255 69 G HA3 0.382 4.342 3.960 -0.000 0.000 0.255 69 G C 0.864 175.826 174.900 0.103 0.000 1.270 69 G CA -0.037 45.162 45.100 0.165 0.000 0.876 69 G HN 0.942 nan 8.290 nan 0.000 0.521 70 G N 2.542 111.333 108.800 -0.015 0.000 2.628 70 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 70 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 70 G C 2.100 177.014 174.900 0.022 0.000 1.240 70 G CA 1.918 47.023 45.100 0.008 0.000 0.792 70 G HN 1.068 nan 8.290 nan 0.000 0.593 71 A N 1.144 123.960 122.820 -0.006 0.000 1.884 71 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 71 A C 2.732 180.320 177.584 0.008 0.000 1.197 71 A CA 3.473 55.516 52.037 0.009 0.000 0.637 71 A CB -1.194 17.807 19.000 0.001 0.000 0.827 71 A HN 1.172 nan 8.150 nan 0.000 0.450 72 S N -1.583 114.128 115.700 0.019 0.000 2.488 72 S HA -0.184 4.286 4.470 -0.000 0.000 0.246 72 S C 1.555 176.146 174.600 -0.016 0.000 0.992 72 S CA 1.452 59.661 58.200 0.015 0.000 0.963 72 S CB -1.143 62.096 63.200 0.066 0.000 0.754 72 S HN 0.614 nan 8.310 nan 0.000 0.519 73 C N 0.193 119.487 119.300 -0.010 0.000 2.563 73 C HA 0.378 4.838 4.460 -0.000 0.000 0.346 73 C C 1.781 176.741 174.990 -0.049 0.000 1.334 73 C CA -0.677 58.312 59.018 -0.048 0.000 1.938 73 C CB -0.891 26.837 27.740 -0.020 0.000 2.445 73 C HN 0.802 nan 8.230 nan 0.000 0.541 74 c N 3.847 122.448 118.600 0.002 0.000 2.677 74 c HA 0.192 4.762 4.570 -0.000 0.000 0.398 74 c C 2.029 176.074 174.090 -0.075 0.000 1.378 74 c CA -0.279 56.073 56.329 0.038 0.000 1.543 74 c CB -1.674 40.918 42.510 0.137 0.000 2.356 74 c HN 0.627 nan 8.230 nan 0.000 0.609 75 L N 6.257 127.344 121.223 -0.226 0.000 2.021 75 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 75 L C 1.904 178.493 176.870 -0.468 0.000 1.074 75 L CA 2.292 56.862 54.840 -0.450 0.000 0.760 75 L CB -1.072 40.584 42.059 -0.671 0.000 0.889 75 L HN 0.847 nan 8.230 nan 0.000 0.433 76 Y N -1.449 118.767 120.300 -0.140 0.000 2.274 76 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 76 Y C 2.693 178.483 175.900 -0.183 0.000 1.145 76 Y CA 1.301 59.265 58.100 -0.226 0.000 1.203 76 Y CB -1.147 37.104 38.460 -0.348 0.000 0.984 76 Y HN 0.306 nan 8.280 nan 0.000 0.533 77 c N -0.401 118.243 118.600 0.074 0.000 2.457 77 c HA -0.062 4.508 4.570 -0.000 0.000 0.278 77 c C 2.586 176.541 174.090 -0.225 0.000 1.309 77 c CA 0.318 56.666 56.329 0.032 0.000 1.735 77 c CB -0.675 41.895 42.510 0.100 0.000 1.992 77 c HN 0.436 nan 8.230 nan 0.000 0.493 78 R N 0.217 120.562 120.500 -0.257 0.000 2.148 78 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 78 R C 1.779 177.769 176.300 -0.517 0.000 1.088 78 R CA 0.964 56.849 56.100 -0.359 0.000 0.985 78 R CB -1.005 29.135 30.300 -0.267 0.000 0.880 78 R HN 0.516 nan 8.270 nan 0.000 0.451 79 C N -0.681 118.365 119.300 -0.424 0.000 2.673 79 C HA 0.138 4.598 4.460 -0.000 0.000 0.264 79 C C 0.402 175.249 174.990 -0.238 0.000 1.304 79 C CA -0.326 58.489 59.018 -0.338 0.000 1.727 79 C CB -0.935 26.623 27.740 -0.304 0.000 1.932 79 C HN 0.573 nan 8.230 nan 0.000 0.563 80 H N -0.151 118.866 119.070 -0.087 0.000 2.992 80 H HA -0.155 4.401 4.556 0.000 0.000 0.266 80 H C 0.170 175.450 175.328 -0.080 0.000 1.200 80 H CA 1.465 57.478 56.048 -0.059 0.000 1.135 80 H CB -2.175 27.551 29.762 -0.058 0.000 1.282 80 H HN 0.617 nan 8.280 nan 0.000 0.351 81 I N -2.530 118.006 120.570 -0.057 0.000 2.947 81 I HA 0.470 4.640 4.170 -0.000 0.000 0.314 81 I C 0.894 176.898 176.117 -0.189 0.000 1.028 81 I CA -0.992 60.252 61.300 -0.094 0.000 1.077 81 I CB 1.468 39.393 38.000 -0.124 0.000 1.274 81 I HN -0.257 nan 8.210 nan 0.000 0.485 82 D N 0.369 120.686 120.400 -0.139 0.000 2.228 82 D HA 0.209 4.849 4.640 -0.000 0.000 0.259 82 D C -0.648 175.282 176.300 -0.616 0.000 1.249 82 D CA 0.451 54.391 54.000 -0.099 0.000 0.997 82 D CB 0.242 41.094 40.800 0.087 0.000 1.151 82 D HN 0.592 nan 8.370 nan 0.000 0.536 83 H N -1.775 117.182 119.070 -0.188 0.000 2.928 83 H HA 0.296 4.852 4.556 -0.000 0.000 0.371 83 H C -1.700 173.322 175.328 -0.510 0.000 1.186 83 H CA -1.077 54.666 56.048 -0.509 0.000 1.134 83 H CB 1.229 30.729 29.762 -0.437 0.000 1.824 83 H HN 0.136 nan 8.280 nan 0.000 0.554 84 P HA 0.131 nan 4.420 nan 0.000 0.268 84 P C -0.405 176.757 177.300 -0.230 0.000 1.248 84 P CA 0.020 62.935 63.100 -0.309 0.000 0.851 84 P CB 0.922 32.449 31.700 -0.289 0.000 1.238 90 c N 3.604 122.071 118.600 -0.221 0.000 1.738 90 c HA -0.155 4.415 4.570 -0.000 0.000 0.410 90 c C 1.483 175.576 174.090 0.004 0.000 1.343 90 c CA 0.789 57.108 56.329 -0.016 0.000 2.236 90 c CB -2.248 40.280 42.510 0.029 0.000 2.786 90 c HN 0.695 nan 8.230 nan 0.000 0.239 91 D N 1.694 122.100 120.400 0.010 0.000 2.389 91 D HA -0.105 4.535 4.640 -0.000 0.000 0.250 91 D C 1.208 177.520 176.300 0.019 0.000 1.136 91 D CA 0.601 54.605 54.000 0.007 0.000 0.945 91 D CB 0.114 40.916 40.800 0.003 0.000 0.890 91 D HN 0.711 nan 8.370 nan 0.000 0.525 92 L N -0.702 120.540 121.223 0.031 0.000 2.600 92 L HA 0.107 4.447 4.340 -0.000 0.000 0.213 92 L C 1.252 178.111 176.870 -0.017 0.000 1.045 92 L CA -0.447 54.411 54.840 0.031 0.000 0.863 92 L CB -0.000 42.105 42.059 0.077 0.000 1.189 92 L HN -0.175 nan 8.230 nan 0.000 0.484 93 K N 1.220 121.614 120.400 -0.009 0.000 2.530 93 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 93 K C 1.112 177.663 176.600 -0.081 0.000 1.004 93 K CA 1.166 57.431 56.287 -0.037 0.000 1.071 93 K CB 0.237 32.726 32.500 -0.019 0.000 0.876 93 K HN 0.322 nan 8.250 nan 0.000 0.487 94 G N 3.108 111.830 108.800 -0.130 0.000 2.267 94 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 94 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 94 G C 0.009 174.729 174.900 -0.299 0.000 0.998 94 G CA 0.756 45.754 45.100 -0.170 0.000 0.620 94 G HN 0.621 nan 8.290 nan 0.000 0.529 95 K N -1.028 119.196 120.400 -0.293 0.000 2.583 95 K HA 0.713 5.033 4.320 -0.000 0.000 0.263 95 K C -0.792 175.453 176.600 -0.592 0.000 1.038 95 K CA -0.808 55.278 56.287 -0.335 0.000 1.031 95 K CB 0.835 33.281 32.500 -0.089 0.000 1.399 95 K HN 0.145 nan 8.250 nan 0.000 0.531 96 Y N -0.270 120.060 120.300 0.051 0.000 2.425 96 Y HA 0.348 4.898 4.550 -0.000 0.000 0.344 96 Y C -0.586 175.377 175.900 0.105 0.000 0.969 96 Y CA -1.134 57.010 58.100 0.074 0.000 1.052 96 Y CB 1.856 40.340 38.460 0.040 0.000 1.215 96 Y HN 0.039 nan 8.280 nan 0.000 0.451 97 V N 3.002 123.096 119.914 0.301 0.000 2.435 97 V HA 0.399 4.519 4.120 -0.000 0.000 0.290 97 V C -0.647 175.668 176.094 0.369 0.000 1.030 97 V CA -0.979 61.517 62.300 0.326 0.000 0.881 97 V CB 1.479 33.515 31.823 0.355 0.000 0.983 97 V HN 0.639 nan 8.190 nan 0.000 0.445 98 Q N 3.801 123.817 119.800 0.360 0.000 2.278 98 Q HA 0.647 4.987 4.340 -0.000 0.000 0.257 98 Q C -0.863 175.366 176.000 0.382 0.000 0.928 98 Q CA 0.168 56.158 55.803 0.312 0.000 0.932 98 Q CB 1.701 30.567 28.738 0.214 0.000 1.221 98 Q HN 0.658 nan 8.270 nan 0.000 0.434 99 I N 4.536 125.207 120.570 0.168 0.000 2.436 99 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 99 I C -2.276 173.683 176.117 -0.262 0.000 1.010 99 I CA -2.674 58.470 61.300 -0.259 0.000 1.098 99 I CB 2.270 40.076 38.000 -0.323 0.000 1.266 99 I HN 0.362 nan 8.210 nan 0.000 0.434 100 P HA -0.014 nan 4.420 nan 0.000 0.263 100 P C 0.716 177.909 177.300 -0.179 0.000 1.175 100 P CA 0.359 63.313 63.100 -0.244 0.000 0.761 100 P CB 0.509 32.007 31.700 -0.337 0.000 0.794 101 T N 1.173 115.702 114.554 -0.041 0.000 2.685 101 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 101 T C 1.542 176.227 174.700 -0.026 0.000 1.034 101 T CA 2.364 64.461 62.100 -0.005 0.000 1.149 101 T CB -0.995 67.885 68.868 0.019 0.000 0.860 101 T HN 0.603 nan 8.240 nan 0.000 0.449 102 T N -1.625 112.912 114.554 -0.028 0.000 3.163 102 T HA 0.023 4.372 4.350 -0.000 0.000 0.260 102 T C 1.596 176.268 174.700 -0.047 0.000 1.156 102 T CA 0.422 62.514 62.100 -0.012 0.000 1.072 102 T CB -0.695 68.193 68.868 0.033 0.000 0.937 102 T HN 0.446 nan 8.240 nan 0.000 0.528 103 C N 0.227 119.441 119.300 -0.143 0.000 3.724 103 C HA 0.676 5.136 4.460 -0.000 0.000 0.327 103 C C 2.713 177.582 174.990 -0.203 0.000 1.490 103 C CA -0.435 58.463 59.018 -0.200 0.000 1.825 103 C CB -0.620 26.865 27.740 -0.425 0.000 2.613 103 C HN 0.671 nan 8.230 nan 0.000 0.692 104 A N 2.411 125.152 122.820 -0.131 0.000 2.285 104 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 104 A C 1.594 179.192 177.584 0.023 0.000 1.188 104 A CA 1.925 53.961 52.037 -0.001 0.000 0.707 104 A CB -0.916 18.200 19.000 0.192 0.000 0.771 104 A HN 0.904 nan 8.150 nan 0.000 0.488 105 N N -1.714 116.978 118.700 -0.012 0.000 2.422 105 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 105 N C 0.113 175.616 175.510 -0.012 0.000 1.080 105 N CA 0.779 53.836 53.050 0.012 0.000 0.893 105 N CB 0.113 38.609 38.487 0.016 0.000 0.973 105 N HN 0.200 nan 8.380 nan 0.000 0.456 106 D N -0.649 119.718 120.400 -0.056 0.000 2.552 106 D HA 0.289 4.929 4.640 -0.000 0.000 0.285 106 D C -2.132 174.113 176.300 -0.091 0.000 1.206 106 D CA -2.208 51.777 54.000 -0.025 0.000 0.826 106 D CB 1.119 41.940 40.800 0.036 0.000 1.179 106 D HN -0.096 nan 8.370 nan 0.000 0.508 107 P HA -0.122 nan 4.420 nan 0.000 0.215 107 P C 1.632 178.837 177.300 -0.159 0.000 1.157 107 P CA 0.460 63.332 63.100 -0.380 0.000 0.863 107 P CB 0.436 31.628 31.700 -0.847 0.000 0.787 108 V N -0.202 119.637 119.914 -0.125 0.000 2.490 108 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 108 V C 2.446 178.542 176.094 0.004 0.000 1.061 108 V CA 2.506 64.746 62.300 -0.101 0.000 1.064 108 V CB -1.725 29.966 31.823 -0.220 0.000 0.670 108 V HN 0.212 nan 8.190 nan 0.000 0.461 109 G N -1.254 107.624 108.800 0.131 0.000 2.395 109 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 109 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 109 G C 1.514 176.437 174.900 0.039 0.000 1.177 109 G CA 0.682 45.898 45.100 0.192 0.000 0.794 109 G HN 0.443 nan 8.290 nan 0.000 0.532 110 F N 2.910 122.766 119.950 -0.157 0.000 2.087 110 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 110 F C 3.020 178.590 175.800 -0.384 0.000 1.100 110 F CA 2.679 60.494 58.000 -0.309 0.000 1.226 110 F CB -0.505 38.237 39.000 -0.430 0.000 0.983 110 F HN 0.251 nan 8.300 nan 0.000 0.479 111 T N -1.286 113.146 114.554 -0.204 0.000 2.821 111 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 111 T C 2.124 176.759 174.700 -0.108 0.000 1.046 111 T CA 1.583 63.577 62.100 -0.176 0.000 1.139 111 T CB -0.948 68.004 68.868 0.140 0.000 0.871 111 T HN 0.420 nan 8.240 nan 0.000 0.454 112 L N -0.081 121.104 121.223 -0.064 0.000 2.056 112 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 112 L C 3.281 180.116 176.870 -0.060 0.000 1.078 112 L CA 1.326 56.161 54.840 -0.007 0.000 0.749 112 L CB -0.396 41.685 42.059 0.036 0.000 0.901 112 L HN 0.188 nan 8.230 nan 0.000 0.433 113 R N -0.632 119.774 120.500 -0.157 0.000 2.200 113 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 113 R C 0.338 176.489 176.300 -0.248 0.000 1.033 113 R CA 0.278 56.272 56.100 -0.177 0.000 1.000 113 R CB 0.279 30.469 30.300 -0.182 0.000 0.906 113 R HN 0.411 nan 8.270 nan 0.000 0.462 114 N N -0.699 117.741 118.700 -0.434 0.000 2.471 114 N HA 0.233 4.973 4.740 -0.000 0.000 0.288 114 N C -1.010 174.532 175.510 0.053 0.000 1.220 114 N CA -0.259 52.573 53.050 -0.363 0.000 0.893 114 N CB 2.174 40.033 38.487 -1.045 0.000 1.256 114 N HN -0.196 nan 8.380 nan 0.000 0.534 115 T N 0.344 115.047 114.554 0.248 0.000 2.863 115 T HA 0.374 4.724 4.350 -0.000 0.000 0.285 115 T C -0.032 174.891 174.700 0.372 0.000 1.009 115 T CA -0.521 61.759 62.100 0.301 0.000 0.989 115 T CB 1.803 70.760 68.868 0.147 0.000 1.004 115 T HN 0.073 nan 8.240 nan 0.000 0.455 116 V N 1.743 121.727 119.914 0.117 0.000 2.567 116 V HA 0.264 4.384 4.120 -0.000 0.000 0.289 116 V C 0.788 176.865 176.094 -0.029 0.000 1.049 116 V CA -0.952 61.274 62.300 -0.123 0.000 0.969 116 V CB 1.325 32.931 31.823 -0.362 0.000 0.995 116 V HN 1.101 nan 8.190 nan 0.000 0.471 117 C N 4.876 124.163 119.300 -0.022 0.000 2.566 117 C HA 0.222 4.682 4.460 -0.000 0.000 0.393 117 C C 2.254 177.229 174.990 -0.025 0.000 1.309 117 C CA 0.378 59.398 59.018 0.002 0.000 1.801 117 C CB -0.047 27.705 27.740 0.021 0.000 2.493 117 C HN 1.151 nan 8.230 nan 0.000 0.575 118 T N 2.903 117.448 114.554 -0.014 0.000 2.929 118 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 118 T C 1.331 176.021 174.700 -0.017 0.000 1.085 118 T CA 1.936 64.024 62.100 -0.020 0.000 1.125 118 T CB -0.121 68.740 68.868 -0.011 0.000 0.874 118 T HN 0.593 nan 8.240 nan 0.000 0.494 119 V N 1.339 121.247 119.914 -0.010 0.000 2.391 119 V HA -0.010 4.110 4.120 -0.000 0.000 0.237 119 V C 3.203 179.292 176.094 -0.008 0.000 1.046 119 V CA 1.249 63.546 62.300 -0.006 0.000 1.053 119 V CB -0.451 31.373 31.823 0.001 0.000 0.704 119 V HN 0.870 nan 8.190 nan 0.000 0.475 120 C N 0.265 119.562 119.300 -0.004 0.000 2.563 120 C HA 0.507 4.966 4.460 -0.000 0.000 0.268 120 C C 2.073 177.051 174.990 -0.021 0.000 1.365 120 C CA 0.039 59.055 59.018 -0.004 0.000 1.754 120 C CB -0.452 27.296 27.740 0.012 0.000 1.932 120 C HN 1.006 nan 8.230 nan 0.000 0.536 121 G N 0.598 109.373 108.800 -0.041 0.000 2.179 121 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 121 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 121 G C -0.101 174.717 174.900 -0.137 0.000 0.977 121 G CA 0.673 45.721 45.100 -0.086 0.000 0.641 121 G HN 0.613 nan 8.290 nan 0.000 0.533 122 M N -1.021 118.533 119.600 -0.077 0.000 2.613 122 M HA 0.577 5.057 4.480 -0.000 0.000 0.301 122 M C 0.035 176.335 176.300 -0.001 0.000 1.205 122 M CA -0.982 54.282 55.300 -0.061 0.000 0.950 122 M CB 0.931 33.568 32.600 0.061 0.000 1.585 122 M HN 0.158 nan 8.290 nan 0.000 0.490 123 W N 1.650 123.061 121.300 0.184 0.000 2.381 123 W HA 0.158 4.818 4.660 -0.000 0.000 0.321 123 W C 0.234 176.892 176.519 0.230 0.000 1.407 123 W CA -0.279 57.204 57.345 0.230 0.000 1.274 123 W CB -0.068 29.619 29.460 0.377 0.000 1.310 123 W HN 0.329 nan 8.180 nan 0.000 0.551 124 K N 2.337 122.978 120.400 0.401 0.000 2.466 124 K HA 0.182 4.502 4.320 -0.000 0.000 0.278 124 K C 0.990 177.733 176.600 0.237 0.000 1.048 124 K CA 1.528 57.960 56.287 0.241 0.000 1.088 124 K CB 0.003 32.605 32.500 0.170 0.000 0.884 124 K HN 0.697 nan 8.250 nan 0.000 0.478 125 G N 3.186 112.050 108.800 0.106 0.000 2.157 125 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 125 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 125 G C -0.282 174.430 174.900 -0.312 0.000 0.979 125 G CA 0.270 45.304 45.100 -0.110 0.000 0.650 125 G HN 0.579 nan 8.290 nan 0.000 0.529 126 Y N -0.968 119.454 120.300 0.204 0.000 2.721 126 Y HA 0.468 5.018 4.550 -0.000 0.000 0.284 126 Y C 1.242 177.277 175.900 0.226 0.000 0.976 126 Y CA -0.041 58.194 58.100 0.224 0.000 1.142 126 Y CB 0.958 39.608 38.460 0.317 0.000 1.168 126 Y HN 0.945 nan 8.280 nan 0.000 0.615 127 G N -0.765 108.187 108.800 0.254 0.000 2.796 127 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.198 127 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.198 127 G C 0.304 175.285 174.900 0.135 0.000 1.062 127 G CA -0.391 44.825 45.100 0.193 0.000 0.752 127 G HN 0.503 nan 8.290 nan 0.000 0.487 128 C N 2.511 121.900 119.300 0.148 0.000 2.550 128 C HA 0.487 4.947 4.460 -0.000 0.000 0.406 128 C C 1.781 176.811 174.990 0.066 0.000 1.366 128 C CA 1.380 60.456 59.018 0.097 0.000 1.712 128 C CB -1.106 26.697 27.740 0.104 0.000 2.613 128 C HN 1.911 nan 8.230 nan 0.000 0.608 129 S N 0.000 115.728 115.700 0.047 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.034 0.000 1.107 129 S CB 0.000 63.217 63.200 0.028 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517