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_O 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 0.000 177.604 177.584 0.033 0.000 1.274 9 A CA 0.000 52.064 52.037 0.045 0.000 0.836 9 A CB 0.000 19.024 19.000 0.039 0.000 0.831 10 N N 1.174 119.887 118.700 0.023 0.000 2.166 10 N HA -0.091 4.650 4.740 0.000 0.000 0.186 10 N C 1.739 177.242 175.510 -0.012 0.000 1.019 10 N CA 1.799 54.848 53.050 -0.003 0.000 0.856 10 N CB -0.384 38.099 38.487 -0.007 0.000 0.993 10 N HN 0.447 nan 8.380 nan 0.000 0.426 11 S N 0.076 115.783 115.700 0.012 0.000 2.383 11 S HA -0.060 4.410 4.470 0.000 0.000 0.227 11 S C 1.996 176.617 174.600 0.034 0.000 1.026 11 S CA 1.162 59.378 58.200 0.026 0.000 0.981 11 S CB -0.288 62.933 63.200 0.036 0.000 0.818 11 S HN 0.409 nan 8.310 nan 0.000 0.472 12 T N 1.219 115.789 114.554 0.027 0.000 2.821 12 T HA -0.011 4.340 4.350 0.000 0.000 0.267 12 T C 1.870 176.583 174.700 0.023 0.000 1.046 12 T CA 1.070 63.190 62.100 0.033 0.000 1.139 12 T CB -0.308 68.577 68.868 0.029 0.000 0.871 12 T HN 0.226 nan 8.240 nan 0.000 0.454 13 V N 0.934 120.814 119.914 -0.056 0.000 2.407 13 V HA 0.062 4.183 4.120 0.000 0.000 0.245 13 V C 2.203 178.268 176.094 -0.049 0.000 1.041 13 V CA 1.236 63.433 62.300 -0.172 0.000 1.040 13 V CB -0.373 31.166 31.823 -0.475 0.000 0.671 13 V HN 0.448 nan 8.190 nan 0.000 0.455 14 L N -0.165 121.015 121.223 -0.072 0.000 2.141 14 L HA -0.114 4.227 4.340 0.000 0.000 0.209 14 L C 2.742 179.602 176.870 -0.016 0.000 1.094 14 L CA 1.786 56.567 54.840 -0.099 0.000 0.763 14 L CB -0.627 41.367 42.059 -0.108 0.000 0.908 14 L HN 0.383 nan 8.230 nan 0.000 0.437 15 S N -0.290 115.462 115.700 0.088 0.000 2.355 15 S HA -0.200 4.270 4.470 0.000 0.000 0.222 15 S C 1.949 176.730 174.600 0.302 0.000 1.031 15 S CA 1.059 59.393 58.200 0.225 0.000 0.993 15 S CB -0.297 63.022 63.200 0.199 0.000 0.859 15 S HN 0.419 nan 8.310 nan 0.000 0.453 16 F N 2.024 122.013 119.950 0.064 0.000 2.095 16 F HA -0.156 4.371 4.527 0.000 0.000 0.298 16 F C 2.387 178.223 175.800 0.061 0.000 1.104 16 F CA 1.492 59.527 58.000 0.059 0.000 1.232 16 F CB -1.134 37.859 39.000 -0.012 0.000 0.987 16 F HN 0.314 nan 8.300 nan 0.000 0.475 17 C N 0.612 119.755 119.300 -0.262 0.000 2.457 17 C HA 0.060 4.520 4.460 0.000 0.000 0.278 17 C C 3.173 177.978 174.990 -0.308 0.000 1.309 17 C CA 0.876 59.651 59.018 -0.405 0.000 1.735 17 C CB -1.806 25.753 27.740 -0.301 0.000 1.992 17 C HN 0.654 nan 8.230 nan 0.000 0.493 18 A N 0.318 122.987 122.820 -0.252 0.000 1.917 18 A HA -0.175 4.145 4.320 0.000 0.000 0.219 18 A C 1.668 178.927 177.584 -0.541 0.000 1.182 18 A CA 1.801 53.590 52.037 -0.414 0.000 0.633 18 A CB -0.723 17.973 19.000 -0.507 0.000 0.819 18 A HN 0.596 nan 8.150 nan 0.000 0.448 19 F N -0.253 119.630 119.950 -0.113 0.000 2.754 19 F HA 0.434 4.961 4.527 0.000 0.000 0.297 19 F C 1.518 177.254 175.800 -0.108 0.000 1.122 19 F CA -0.189 57.763 58.000 -0.080 0.000 1.400 19 F CB -0.266 38.711 39.000 -0.038 0.000 1.117 19 F HN 0.180 nan 8.300 nan 0.000 0.587 20 A N 0.742 123.515 122.820 -0.077 0.000 2.483 20 A HA 0.284 4.604 4.320 0.000 0.000 0.238 20 A C 1.653 179.189 177.584 -0.082 0.000 1.070 20 A CA 0.240 52.196 52.037 -0.135 0.000 0.770 20 A CB 0.254 19.049 19.000 -0.340 0.000 1.008 20 A HN 0.295 nan 8.150 nan 0.000 0.497 21 V N -0.917 118.973 119.914 -0.040 0.000 2.594 21 V HA -0.032 4.088 4.120 0.000 0.000 0.253 21 V C 0.595 176.673 176.094 -0.026 0.000 1.069 21 V CA 2.171 64.459 62.300 -0.020 0.000 1.082 21 V CB -0.473 31.349 31.823 -0.001 0.000 0.680 21 V HN 0.769 nan 8.190 nan 0.000 0.469 22 D N -0.011 120.361 120.400 -0.045 0.000 2.400 22 D HA 0.353 4.994 4.640 0.000 0.000 0.272 22 D C -2.033 174.221 176.300 -0.076 0.000 1.220 22 D CA -2.038 51.944 54.000 -0.030 0.000 0.897 22 D CB 1.749 42.543 40.800 -0.010 0.000 1.134 22 D HN 0.107 nan 8.370 nan 0.000 0.507 23 P HA -0.171 nan 4.420 nan 0.000 0.217 23 P C 1.114 178.304 177.300 -0.183 0.000 1.151 23 P CA 1.453 64.427 63.100 -0.209 0.000 0.849 23 P CB 0.405 31.947 31.700 -0.263 0.000 0.787 24 A N -0.581 122.174 122.820 -0.109 0.000 1.929 24 A HA -0.190 4.130 4.320 0.000 0.000 0.216 24 A C 2.263 179.859 177.584 0.020 0.000 1.176 24 A CA 1.671 53.681 52.037 -0.046 0.000 0.628 24 A CB -1.032 17.977 19.000 0.016 0.000 0.816 24 A HN 0.124 nan 8.150 nan 0.000 0.444 25 K N -0.268 120.135 120.400 0.006 0.000 2.097 25 K HA -0.025 4.296 4.320 0.000 0.000 0.205 25 K C 2.139 178.765 176.600 0.043 0.000 1.050 25 K CA 1.064 57.364 56.287 0.023 0.000 0.938 25 K CB -0.301 32.208 32.500 0.015 0.000 0.718 25 K HN 0.354 nan 8.250 nan 0.000 0.442 26 A N 0.544 123.353 122.820 -0.018 0.000 1.858 26 A HA -0.220 4.101 4.320 0.000 0.000 0.216 26 A C 2.078 179.798 177.584 0.226 0.000 1.190 26 A CA 1.559 53.577 52.037 -0.032 0.000 0.617 26 A CB -1.067 17.606 19.000 -0.545 0.000 0.827 26 A HN 0.552 nan 8.150 nan 0.000 0.443 27 Y N 0.814 121.115 120.300 0.002 0.000 2.207 27 Y HA -0.224 4.326 4.550 0.001 0.000 0.287 27 Y C 2.371 178.374 175.900 0.171 0.000 1.156 27 Y CA 2.193 60.343 58.100 0.084 0.000 1.182 27 Y CB -0.317 38.111 38.460 -0.055 0.000 0.979 27 Y HN 0.389 nan 8.280 nan 0.000 0.521 28 K N -0.060 120.376 120.400 0.060 0.000 2.026 28 K HA -0.193 4.128 4.320 0.000 0.000 0.208 28 K C 1.564 178.154 176.600 -0.017 0.000 1.048 28 K CA 2.021 58.286 56.287 -0.037 0.000 0.929 28 K CB -0.273 32.234 32.500 0.011 0.000 0.713 28 K HN 0.281 nan 8.250 nan 0.000 0.439 29 D N -0.297 120.148 120.400 0.074 0.000 2.219 29 D HA -0.171 4.470 4.640 0.000 0.000 0.205 29 D C 1.685 178.035 176.300 0.082 0.000 0.970 29 D CA 0.787 54.834 54.000 0.078 0.000 0.851 29 D CB -0.317 40.563 40.800 0.134 0.000 0.943 29 D HN 0.320 nan 8.370 nan 0.000 0.488 30 Y N 1.845 122.157 120.300 0.020 0.000 2.089 30 Y HA -0.194 4.357 4.550 0.000 0.000 0.282 30 Y C 2.196 178.019 175.900 -0.129 0.000 1.139 30 Y CA 1.414 59.500 58.100 -0.024 0.000 1.123 30 Y CB -0.565 37.933 38.460 0.062 0.000 0.980 30 Y HN -0.128 nan 8.280 nan 0.000 0.493 31 L N 0.107 121.170 121.223 -0.267 0.000 2.042 31 L HA -0.234 4.106 4.340 0.000 0.000 0.210 31 L C 2.763 179.473 176.870 -0.268 0.000 1.076 31 L CA 1.253 55.875 54.840 -0.364 0.000 0.749 31 L CB -1.153 40.712 42.059 -0.323 0.000 0.893 31 L HN 0.361 nan 8.230 nan 0.000 0.432 32 A N -0.837 121.878 122.820 -0.175 0.000 2.131 32 A HA -0.170 4.150 4.320 0.000 0.000 0.220 32 A C 2.336 179.841 177.584 -0.132 0.000 1.158 32 A CA 1.982 53.947 52.037 -0.121 0.000 0.665 32 A CB -0.420 18.537 19.000 -0.071 0.000 0.795 32 A HN 0.428 nan 8.150 nan 0.000 0.460 33 S N -2.094 113.493 115.700 -0.188 0.000 2.535 33 S HA 0.385 4.855 4.470 0.000 0.000 0.214 33 S C 1.280 175.751 174.600 -0.215 0.000 0.980 33 S CA 0.678 58.769 58.200 -0.181 0.000 0.907 33 S CB 0.336 63.423 63.200 -0.189 0.000 0.790 33 S HN 1.632 nan 8.310 nan 0.000 0.510 34 G N 1.441 110.081 108.800 -0.265 0.000 2.131 34 G HA2 -0.123 3.838 3.960 0.000 0.000 0.201 34 G HA3 -0.123 3.838 3.960 0.000 0.000 0.201 34 G C 0.248 174.946 174.900 -0.336 0.000 1.000 34 G CA -0.447 44.511 45.100 -0.236 0.000 0.680 34 G HN 0.758 nan 8.290 nan 0.000 0.514 35 G N -0.469 107.943 108.800 -0.647 0.000 2.441 35 G HA2 0.475 4.435 3.960 0.000 0.000 0.243 35 G HA3 0.475 4.435 3.960 0.000 0.000 0.243 35 G C 0.300 174.926 174.900 -0.456 0.000 1.281 35 G CA 0.539 45.041 45.100 -0.998 0.000 0.854 35 G HN 0.744 nan 8.290 nan 0.000 0.560 36 Q N 2.005 121.768 119.800 -0.061 0.000 2.337 36 Q HA 0.182 4.523 4.340 0.000 0.000 0.270 36 Q C -2.171 174.000 176.000 0.284 0.000 1.002 36 Q CA -1.142 54.718 55.803 0.095 0.000 0.888 36 Q CB 0.712 29.517 28.738 0.110 0.000 1.222 36 Q HN 0.203 nan 8.270 nan 0.000 0.400 37 P HA 0.067 nan 4.420 nan 0.000 0.271 37 P C -0.654 176.785 177.300 0.232 0.000 1.218 37 P CA -0.034 63.230 63.100 0.273 0.000 0.780 37 P CB 0.503 32.298 31.700 0.159 0.000 0.901 38 I N 1.433 122.152 120.570 0.248 0.000 2.775 38 I HA -0.003 4.167 4.170 0.000 0.000 0.290 38 I C 1.466 177.600 176.117 0.028 0.000 1.203 38 I CA 0.884 62.224 61.300 0.066 0.000 1.433 38 I CB 0.145 38.086 38.000 -0.098 0.000 1.354 38 I HN 0.484 nan 8.210 nan 0.000 0.579 39 T N 1.520 116.085 114.554 0.018 0.000 2.735 39 T HA 0.361 4.711 4.350 0.000 0.000 0.262 39 T C 0.444 175.150 174.700 0.009 0.000 0.955 39 T CA -0.687 61.425 62.100 0.019 0.000 1.022 39 T CB 1.123 70.014 68.868 0.039 0.000 1.455 39 T HN 0.623 nan 8.240 nan 0.000 0.583 40 N N -0.695 118.025 118.700 0.033 0.000 2.754 40 N HA -0.138 4.603 4.740 0.000 0.000 0.248 40 N C -0.591 174.948 175.510 0.048 0.000 1.093 40 N CA 0.488 53.563 53.050 0.041 0.000 0.699 40 N CB -2.410 36.093 38.487 0.026 0.000 1.016 40 N HN 0.735 nan 8.380 nan 0.000 0.552 41 C N 0.438 119.780 119.300 0.070 0.000 2.452 41 C HA 0.407 4.868 4.460 0.000 0.000 0.379 41 C C 1.556 176.681 174.990 0.226 0.000 1.275 41 C CA -1.079 58.001 59.018 0.104 0.000 2.056 41 C CB 1.119 28.866 27.740 0.010 0.000 2.506 41 C HN 0.287 nan 8.230 nan 0.000 0.560 42 V N 5.473 125.505 119.914 0.197 0.000 2.439 42 V HA 0.180 4.300 4.120 0.000 0.000 0.271 42 V C 0.391 176.603 176.094 0.197 0.000 1.040 42 V CA 0.284 62.686 62.300 0.169 0.000 1.002 42 V CB -0.102 31.789 31.823 0.114 0.000 1.000 42 V HN 0.872 nan 8.190 nan 0.000 0.477 43 K N 6.699 127.152 120.400 0.088 0.000 2.298 43 K HA 0.387 4.707 4.320 0.000 0.000 0.280 43 K C -0.286 176.249 176.600 -0.108 0.000 1.032 43 K CA -0.546 55.649 56.287 -0.154 0.000 0.958 43 K CB 0.695 33.089 32.500 -0.177 0.000 0.978 43 K HN 0.629 nan 8.250 nan 0.000 0.472 44 M N 3.852 123.346 119.600 -0.177 0.000 2.209 44 M HA 0.190 4.671 4.480 0.000 0.000 0.355 44 M C -0.403 175.816 176.300 -0.134 0.000 1.171 44 M CA -1.093 54.145 55.300 -0.105 0.000 1.069 44 M CB 0.686 33.232 32.600 -0.089 0.000 1.622 44 M HN 0.365 nan 8.290 nan 0.000 0.459 45 L N 5.465 126.634 121.223 -0.090 0.000 2.385 45 L HA 0.274 4.614 4.340 0.000 0.000 0.285 45 L C -0.159 176.641 176.870 -0.118 0.000 1.125 45 L CA 0.122 54.921 54.840 -0.069 0.000 0.890 45 L CB -0.406 41.631 42.059 -0.038 0.000 1.251 45 L HN 0.946 nan 8.230 nan 0.000 0.445 46 C N 0.286 119.474 119.300 -0.187 0.000 2.710 46 C HA 0.519 4.980 4.460 0.000 0.000 0.367 46 C C 1.727 176.602 174.990 -0.191 0.000 1.315 46 C CA -0.255 58.610 59.018 -0.256 0.000 1.764 46 C CB 1.224 28.725 27.740 -0.398 0.000 2.182 46 C HN 0.716 nan 8.230 nan 0.000 0.491 47 T N -1.080 113.373 114.554 -0.169 0.000 2.995 47 T HA -0.006 4.344 4.350 0.000 0.000 0.269 47 T C 0.882 175.593 174.700 0.018 0.000 1.091 47 T CA 1.640 63.704 62.100 -0.060 0.000 1.128 47 T CB -0.771 68.061 68.868 -0.061 0.000 0.891 47 T HN 0.820 nan 8.240 nan 0.000 0.492 48 H N 0.407 119.449 119.070 -0.047 0.000 2.899 48 H HA -0.127 4.429 4.556 0.000 0.000 0.282 48 H C 0.842 176.156 175.328 -0.022 0.000 1.198 48 H CA 1.446 57.473 56.048 -0.035 0.000 1.140 48 H CB -2.030 27.711 29.762 -0.035 0.000 1.317 48 H HN 0.595 nan 8.280 nan 0.000 0.375 49 T N -3.188 111.385 114.554 0.032 0.000 3.231 49 T HA 0.407 4.758 4.350 0.000 0.000 0.292 49 T C 1.218 175.918 174.700 -0.000 0.000 1.001 49 T CA 0.274 62.388 62.100 0.025 0.000 0.920 49 T CB 0.766 69.643 68.868 0.016 0.000 1.140 49 T HN 0.481 nan 8.240 nan 0.000 0.525 50 G N 1.709 110.495 108.800 -0.022 0.000 2.744 50 G HA2 0.281 4.241 3.960 0.000 0.000 0.257 50 G HA3 0.281 4.241 3.960 0.000 0.000 0.257 50 G C 1.288 176.185 174.900 -0.006 0.000 1.244 50 G CA 0.326 45.408 45.100 -0.031 0.000 0.916 50 G HN 0.418 nan 8.290 nan 0.000 0.564 51 T N -3.421 111.129 114.554 -0.008 0.000 2.929 51 T HA 0.183 4.533 4.350 0.000 0.000 0.271 51 T C 2.007 176.717 174.700 0.016 0.000 1.085 51 T CA 1.327 63.429 62.100 0.003 0.000 1.125 51 T CB -0.286 68.580 68.868 -0.004 0.000 0.874 51 T HN 2.248 nan 8.240 nan 0.000 0.494 52 G N 0.743 109.556 108.800 0.022 0.000 2.176 52 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 52 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 52 G C -0.036 174.891 174.900 0.045 0.000 0.979 52 G CA 0.129 45.259 45.100 0.049 0.000 0.641 52 G HN 0.721 nan 8.290 nan 0.000 0.530 53 Q N -0.151 119.653 119.800 0.007 0.000 2.474 53 Q HA 0.532 4.872 4.340 0.000 0.000 0.256 53 Q C 1.817 177.768 176.000 -0.082 0.000 1.048 53 Q CA 0.146 55.922 55.803 -0.045 0.000 0.922 53 Q CB 0.744 29.450 28.738 -0.054 0.000 1.288 53 Q HN 0.561 nan 8.270 nan 0.000 0.484 54 A N 3.034 125.679 122.820 -0.291 0.000 1.834 54 A HA -0.089 4.231 4.320 0.000 0.000 0.216 54 A C 0.890 178.368 177.584 -0.176 0.000 1.203 54 A CA 1.140 52.850 52.037 -0.545 0.000 0.621 54 A CB -0.116 17.942 19.000 -1.570 0.000 0.841 54 A HN 0.677 nan 8.150 nan 0.000 0.446 55 I N 0.244 120.698 120.570 -0.194 0.000 2.378 55 I HA 0.445 4.616 4.170 0.000 0.000 0.291 55 I C -0.156 175.959 176.117 -0.002 0.000 0.992 55 I CA -0.203 61.075 61.300 -0.036 0.000 1.154 55 I CB 2.076 40.044 38.000 -0.053 0.000 1.315 55 I HN 0.454 nan 8.210 nan 0.000 0.448 56 T N 1.292 115.891 114.554 0.075 0.000 2.843 56 T HA 0.298 4.649 4.350 0.000 0.000 0.302 56 T C 0.635 175.439 174.700 0.173 0.000 1.232 56 T CA -0.687 61.466 62.100 0.087 0.000 1.009 56 T CB 1.670 70.579 68.868 0.067 0.000 1.254 56 T HN 0.311 nan 8.240 nan 0.000 0.504 57 V N -1.240 118.756 119.914 0.136 0.000 3.141 57 V HA 0.292 4.413 4.120 0.000 0.000 0.265 57 V C 0.888 177.160 176.094 0.297 0.000 1.126 57 V CA 1.179 63.587 62.300 0.179 0.000 1.141 57 V CB -1.831 30.047 31.823 0.091 0.000 0.743 57 V HN 1.317 nan 8.190 nan 0.000 0.492 58 T N -4.195 110.462 114.554 0.170 0.000 2.868 58 T HA 0.569 4.919 4.350 0.000 0.000 0.306 58 T C -3.436 171.084 174.700 -0.300 0.000 1.224 58 T CA -1.979 60.023 62.100 -0.163 0.000 1.012 58 T CB 1.783 70.567 68.868 -0.139 0.000 1.221 58 T HN 0.010 nan 8.240 nan 0.000 0.499 59 P HA 0.189 nan 4.420 nan 0.000 0.260 59 P C 0.039 177.220 177.300 -0.197 0.000 1.172 59 P CA 0.314 63.184 63.100 -0.385 0.000 0.760 59 P CB 0.251 31.681 31.700 -0.450 0.000 0.773 60 E N 1.500 121.637 120.200 -0.104 0.000 2.810 60 E HA 0.184 4.535 4.350 0.000 0.000 0.214 60 E C 0.284 176.852 176.600 -0.053 0.000 0.980 60 E CA -0.398 55.962 56.400 -0.067 0.000 1.159 60 E CB 0.531 30.217 29.700 -0.022 0.000 1.047 60 E HN 0.407 nan 8.360 nan 0.000 0.484 61 A N 2.241 125.001 122.820 -0.100 0.000 2.531 61 A HA 0.166 4.487 4.320 0.000 0.000 0.236 61 A C 0.682 178.258 177.584 -0.012 0.000 1.062 61 A CA -0.047 51.952 52.037 -0.064 0.000 0.760 61 A CB -0.077 18.813 19.000 -0.184 0.000 0.995 61 A HN 0.281 nan 8.150 nan 0.000 0.501 62 N N 1.519 120.267 118.700 0.080 0.000 2.681 62 N HA 0.325 5.066 4.740 0.000 0.000 0.311 62 N C 0.754 176.374 175.510 0.183 0.000 1.303 62 N CA -0.638 52.473 53.050 0.103 0.000 0.926 62 N CB 0.042 38.575 38.487 0.077 0.000 1.136 62 N HN 0.358 nan 8.380 nan 0.000 0.592 63 M N -0.302 119.367 119.600 0.115 0.000 2.279 63 M HA -0.034 4.446 4.480 0.000 0.000 0.264 63 M C -0.053 176.268 176.300 0.034 0.000 1.062 63 M CA 1.244 56.579 55.300 0.057 0.000 1.099 63 M CB -1.002 31.608 32.600 0.016 0.000 1.394 63 M HN 0.540 nan 8.290 nan 0.000 0.426 64 D N 0.449 120.886 120.400 0.062 0.000 2.319 64 D HA 0.085 4.725 4.640 0.000 0.000 0.230 64 D C 0.387 176.723 176.300 0.060 0.000 1.094 64 D CA 0.280 54.312 54.000 0.053 0.000 0.856 64 D CB 0.353 41.195 40.800 0.070 0.000 0.915 64 D HN 0.477 nan 8.370 nan 0.000 0.517 65 Q N -0.166 119.691 119.800 0.095 0.000 2.668 65 Q HA 0.474 4.814 4.340 0.000 0.000 0.298 65 Q C -0.495 175.585 176.000 0.134 0.000 1.071 65 Q CA -0.936 54.923 55.803 0.092 0.000 0.789 65 Q CB 2.113 30.911 28.738 0.100 0.000 1.497 65 Q HN -0.177 nan 8.270 nan 0.000 0.460 66 E N 0.318 120.563 120.200 0.075 0.000 2.317 66 E HA 0.518 4.869 4.350 0.000 0.000 0.270 66 E C -1.318 175.191 176.600 -0.153 0.000 0.885 66 E CA -0.570 55.793 56.400 -0.062 0.000 0.760 66 E CB 2.391 31.982 29.700 -0.181 0.000 1.227 66 E HN 0.367 nan 8.360 nan 0.000 0.434 67 S N 1.463 116.959 115.700 -0.340 0.000 2.454 67 S HA 0.689 5.159 4.470 0.000 0.000 0.306 67 S C -1.002 173.407 174.600 -0.319 0.000 1.100 67 S CA -0.554 57.544 58.200 -0.170 0.000 1.087 67 S CB 0.262 63.379 63.200 -0.139 0.000 1.019 67 S HN 0.256 nan 8.310 nan 0.000 0.480 68 F N 0.618 120.638 119.950 0.118 0.000 2.577 68 F HA 0.608 5.135 4.527 0.001 0.000 0.318 68 F C 0.964 176.850 175.800 0.143 0.000 1.065 68 F CA -1.087 56.979 58.000 0.110 0.000 0.929 68 F CB 0.930 39.966 39.000 0.061 0.000 1.237 68 F HN 0.604 nan 8.300 nan 0.000 0.468 69 G N 0.438 109.408 108.800 0.283 0.000 2.365 69 G HA2 0.366 4.327 3.960 0.000 0.000 0.249 69 G HA3 0.366 4.327 3.960 0.000 0.000 0.249 69 G C 0.895 175.820 174.900 0.042 0.000 1.288 69 G CA -0.013 45.130 45.100 0.072 0.000 0.887 69 G HN 0.972 nan 8.290 nan 0.000 0.524 70 G N 2.339 111.096 108.800 -0.073 0.000 2.514 70 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 70 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 70 G C 2.094 176.992 174.900 -0.003 0.000 1.198 70 G CA 1.714 46.808 45.100 -0.010 0.000 0.780 70 G HN 1.044 nan 8.290 nan 0.000 0.565 71 A N 1.131 123.935 122.820 -0.027 0.000 1.927 71 A HA -0.159 4.161 4.320 0.000 0.000 0.220 71 A C 2.708 180.274 177.584 -0.029 0.000 1.185 71 A CA 3.081 55.110 52.037 -0.013 0.000 0.639 71 A CB -0.991 18.003 19.000 -0.011 0.000 0.820 71 A HN 1.055 nan 8.150 nan 0.000 0.451 72 S N -1.927 113.764 115.700 -0.015 0.000 2.537 72 S HA -0.100 4.370 4.470 0.000 0.000 0.240 72 S C 1.354 175.915 174.600 -0.064 0.000 0.981 72 S CA 1.246 59.432 58.200 -0.024 0.000 0.948 72 S CB -0.929 62.288 63.200 0.029 0.000 0.759 72 S HN 0.580 nan 8.310 nan 0.000 0.531 73 C N 0.519 119.782 119.300 -0.061 0.000 3.230 73 C HA 0.450 4.910 4.460 0.000 0.000 0.300 73 C C 1.364 176.295 174.990 -0.098 0.000 1.292 73 C CA -0.930 58.026 59.018 -0.105 0.000 1.707 73 C CB -1.175 26.512 27.740 -0.089 0.000 2.181 73 C HN 0.801 nan 8.230 nan 0.000 0.655 74 c N 2.629 121.189 118.600 -0.067 0.000 2.416 74 c HA 0.421 4.991 4.570 0.000 0.000 0.355 74 c C 1.899 175.883 174.090 -0.176 0.000 1.211 74 c CA -0.483 55.818 56.329 -0.048 0.000 1.699 74 c CB -1.479 41.064 42.510 0.055 0.000 2.310 74 c HN 0.634 nan 8.230 nan 0.000 0.539 75 L N 5.638 126.673 121.223 -0.313 0.000 2.051 75 L HA -0.124 4.217 4.340 0.000 0.000 0.214 75 L C 1.876 178.400 176.870 -0.577 0.000 1.076 75 L CA 2.308 56.826 54.840 -0.536 0.000 0.758 75 L CB -0.880 40.736 42.059 -0.738 0.000 0.890 75 L HN 0.854 nan 8.230 nan 0.000 0.433 76 Y N -1.713 118.362 120.300 -0.375 0.000 2.293 76 Y HA -0.210 4.341 4.550 0.000 0.000 0.291 76 Y C 2.652 178.244 175.900 -0.513 0.000 1.137 76 Y CA 1.243 59.013 58.100 -0.550 0.000 1.202 76 Y CB -1.090 36.814 38.460 -0.926 0.000 0.990 76 Y HN 0.290 nan 8.280 nan 0.000 0.537 77 c N -0.210 118.261 118.600 -0.215 0.000 2.467 77 c HA -0.048 4.522 4.570 0.000 0.000 0.279 77 c C 2.520 176.385 174.090 -0.375 0.000 1.347 77 c CA 0.299 56.519 56.329 -0.183 0.000 1.748 77 c CB -0.661 41.828 42.510 -0.036 0.000 1.977 77 c HN 0.451 nan 8.230 nan 0.000 0.501 78 R N 0.165 120.445 120.500 -0.367 0.000 2.119 78 R HA -0.008 4.332 4.340 0.000 0.000 0.222 78 R C 1.712 177.713 176.300 -0.499 0.000 1.088 78 R CA 0.985 56.837 56.100 -0.413 0.000 0.984 78 R CB -0.979 29.138 30.300 -0.304 0.000 0.884 78 R HN 0.485 nan 8.270 nan 0.000 0.447 79 C N 0.144 119.184 119.300 -0.432 0.000 2.626 79 C HA 0.143 4.603 4.460 0.000 0.000 0.266 79 C C 0.174 175.027 174.990 -0.228 0.000 1.317 79 C CA -0.425 58.399 59.018 -0.323 0.000 1.716 79 C CB -1.334 26.203 27.740 -0.338 0.000 1.819 79 C HN 0.535 nan 8.230 nan 0.000 0.578 80 H N 0.679 119.658 119.070 -0.152 0.000 2.748 80 H HA -0.165 4.391 4.556 0.000 0.000 0.322 80 H C -0.130 175.115 175.328 -0.138 0.000 1.208 80 H CA 1.534 57.516 56.048 -0.109 0.000 1.151 80 H CB -1.862 27.856 29.762 -0.074 0.000 1.505 80 H HN 0.700 nan 8.280 nan 0.000 0.429 81 I N -3.119 117.371 120.570 -0.133 0.000 3.074 81 I HA 0.506 4.676 4.170 0.000 0.000 0.310 81 I C 0.283 176.243 176.117 -0.262 0.000 1.153 81 I CA -1.185 60.026 61.300 -0.149 0.000 0.993 81 I CB 2.279 40.170 38.000 -0.182 0.000 1.237 81 I HN -0.266 nan 8.210 nan 0.000 0.443 82 D N 1.371 121.689 120.400 -0.136 0.000 2.335 82 D HA 0.160 4.800 4.640 0.000 0.000 0.236 82 D C -0.560 175.458 176.300 -0.470 0.000 1.297 82 D CA 0.611 54.542 54.000 -0.115 0.000 0.906 82 D CB 0.320 41.214 40.800 0.157 0.000 1.164 82 D HN 0.541 nan 8.370 nan 0.000 0.469 83 H N -1.041 117.697 119.070 -0.554 0.000 2.651 83 H HA 0.319 4.875 4.556 0.000 0.000 0.353 83 H C -1.295 173.777 175.328 -0.428 0.000 1.178 83 H CA -1.260 54.383 56.048 -0.675 0.000 1.224 83 H CB 0.861 30.233 29.762 -0.650 0.000 1.702 83 H HN 0.190 nan 8.280 nan 0.000 0.550 84 P HA 0.098 nan 4.420 nan 0.000 0.260 84 P C -0.131 177.096 177.300 -0.123 0.000 1.203 84 P CA 0.039 62.997 63.100 -0.236 0.000 0.866 84 P CB 0.972 32.509 31.700 -0.272 0.000 1.163 90 c N 3.183 121.562 118.600 -0.367 0.000 0.986 90 c HA -0.156 4.415 4.570 0.000 0.000 0.516 90 c C 0.997 175.097 174.090 0.016 0.000 1.308 90 c CA 0.724 57.075 56.329 0.037 0.000 1.877 90 c CB -1.669 40.897 42.510 0.093 0.000 3.376 90 c HN 0.651 nan 8.230 nan 0.000 0.586 91 D N 2.606 123.028 120.400 0.037 0.000 2.338 91 D HA -0.022 4.618 4.640 0.000 0.000 0.239 91 D C 1.121 177.439 176.300 0.030 0.000 1.095 91 D CA 0.553 54.568 54.000 0.024 0.000 0.888 91 D CB -0.102 40.715 40.800 0.028 0.000 0.899 91 D HN 0.706 nan 8.370 nan 0.000 0.525 92 L N -1.006 120.241 121.223 0.040 0.000 2.547 92 L HA 0.153 4.494 4.340 0.000 0.000 0.218 92 L C 1.263 178.124 176.870 -0.015 0.000 1.048 92 L CA -0.480 54.379 54.840 0.032 0.000 0.859 92 L CB -0.055 42.044 42.059 0.066 0.000 1.128 92 L HN -0.162 nan 8.230 nan 0.000 0.483 93 K N 1.241 121.640 120.400 -0.001 0.000 2.511 93 K HA 0.083 4.404 4.320 0.000 0.000 0.280 93 K C 1.108 177.673 176.600 -0.059 0.000 1.008 93 K CA 1.125 57.399 56.287 -0.021 0.000 1.050 93 K CB 0.257 32.768 32.500 0.019 0.000 0.889 93 K HN 0.291 nan 8.250 nan 0.000 0.484 94 G N 3.104 111.836 108.800 -0.112 0.000 2.253 94 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 94 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 94 G C 0.018 174.777 174.900 -0.236 0.000 0.998 94 G CA 0.537 45.556 45.100 -0.134 0.000 0.621 94 G HN 0.603 nan 8.290 nan 0.000 0.524 95 K N -0.918 119.334 120.400 -0.247 0.000 2.450 95 K HA 0.700 5.021 4.320 0.000 0.000 0.248 95 K C -0.837 175.448 176.600 -0.526 0.000 1.056 95 K CA -0.742 55.395 56.287 -0.249 0.000 0.974 95 K CB 0.943 33.415 32.500 -0.046 0.000 1.334 95 K HN 0.133 nan 8.250 nan 0.000 0.516 96 Y N -0.451 119.882 120.300 0.054 0.000 2.462 96 Y HA 0.337 4.887 4.550 0.000 0.000 0.346 96 Y C -0.479 175.488 175.900 0.111 0.000 0.976 96 Y CA -1.046 57.100 58.100 0.077 0.000 1.044 96 Y CB 1.924 40.408 38.460 0.041 0.000 1.230 96 Y HN 0.026 nan 8.280 nan 0.000 0.455 97 V N 3.264 123.361 119.914 0.306 0.000 2.357 97 V HA 0.338 4.458 4.120 0.000 0.000 0.284 97 V C -0.720 175.607 176.094 0.388 0.000 1.018 97 V CA -0.957 61.542 62.300 0.333 0.000 0.841 97 V CB 1.204 33.227 31.823 0.333 0.000 0.991 97 V HN 0.653 nan 8.190 nan 0.000 0.437 98 Q N 4.213 124.219 119.800 0.344 0.000 2.288 98 Q HA 0.613 4.954 4.340 0.000 0.000 0.258 98 Q C -0.708 175.509 176.000 0.361 0.000 0.957 98 Q CA 0.391 56.371 55.803 0.295 0.000 0.919 98 Q CB 1.428 30.287 28.738 0.201 0.000 1.185 98 Q HN 0.656 nan 8.270 nan 0.000 0.408 99 I N 4.293 124.968 120.570 0.176 0.000 2.509 99 I HA 0.376 4.546 4.170 0.000 0.000 0.293 99 I C -2.291 173.668 176.117 -0.264 0.000 1.020 99 I CA -2.782 58.373 61.300 -0.241 0.000 1.088 99 I CB 2.408 40.240 38.000 -0.280 0.000 1.267 99 I HN 0.372 nan 8.210 nan 0.000 0.430 100 P HA 0.010 nan 4.420 nan 0.000 0.261 100 P C 0.641 177.832 177.300 -0.183 0.000 1.183 100 P CA 0.323 63.254 63.100 -0.282 0.000 0.761 100 P CB 0.496 31.950 31.700 -0.409 0.000 0.785 101 T N 1.408 115.931 114.554 -0.052 0.000 2.721 101 T HA -0.197 4.153 4.350 0.000 0.000 0.268 101 T C 1.637 176.323 174.700 -0.024 0.000 1.038 101 T CA 2.364 64.455 62.100 -0.016 0.000 1.145 101 T CB -0.881 67.986 68.868 -0.002 0.000 0.858 101 T HN 0.589 nan 8.240 nan 0.000 0.459 102 T N -1.812 112.727 114.554 -0.025 0.000 3.163 102 T HA 0.002 4.352 4.350 0.000 0.000 0.260 102 T C 1.656 176.343 174.700 -0.021 0.000 1.156 102 T CA 0.590 62.689 62.100 -0.001 0.000 1.072 102 T CB -0.649 68.244 68.868 0.043 0.000 0.937 102 T HN 0.466 nan 8.240 nan 0.000 0.528 103 C N 0.292 119.529 119.300 -0.106 0.000 3.724 103 C HA 0.698 5.158 4.460 0.000 0.000 0.327 103 C C 2.746 177.644 174.990 -0.153 0.000 1.490 103 C CA -0.496 58.442 59.018 -0.133 0.000 1.825 103 C CB -0.620 26.960 27.740 -0.266 0.000 2.613 103 C HN 0.669 nan 8.230 nan 0.000 0.692 104 A N 2.702 125.460 122.820 -0.103 0.000 2.285 104 A HA -0.222 4.098 4.320 0.000 0.000 0.214 104 A C 1.612 179.208 177.584 0.019 0.000 1.188 104 A CA 2.081 54.129 52.037 0.019 0.000 0.707 104 A CB -0.733 18.391 19.000 0.208 0.000 0.771 104 A HN 0.857 nan 8.150 nan 0.000 0.488 105 N N -0.840 117.857 118.700 -0.005 0.000 2.457 105 N HA 0.007 4.748 4.740 0.000 0.000 0.180 105 N C 0.255 175.762 175.510 -0.005 0.000 1.050 105 N CA 1.092 54.149 53.050 0.012 0.000 0.906 105 N CB -0.005 38.493 38.487 0.018 0.000 0.968 105 N HN 0.334 nan 8.380 nan 0.000 0.445 106 D N -1.003 119.375 120.400 -0.036 0.000 2.735 106 D HA 0.283 4.923 4.640 0.000 0.000 0.291 106 D C -2.175 174.084 176.300 -0.068 0.000 1.205 106 D CA -2.139 51.855 54.000 -0.010 0.000 0.777 106 D CB 0.884 41.721 40.800 0.062 0.000 1.234 106 D HN -0.156 nan 8.370 nan 0.000 0.520 107 P HA -0.201 nan 4.420 nan 0.000 0.212 107 P C 1.697 178.901 177.300 -0.160 0.000 1.178 107 P CA 0.887 63.757 63.100 -0.383 0.000 0.915 107 P CB 0.300 31.505 31.700 -0.825 0.000 0.788 108 V N -0.006 119.811 119.914 -0.161 0.000 2.250 108 V HA -0.307 3.813 4.120 0.000 0.000 0.253 108 V C 2.574 178.653 176.094 -0.026 0.000 1.065 108 V CA 2.659 64.874 62.300 -0.141 0.000 1.039 108 V CB -2.067 29.596 31.823 -0.267 0.000 0.647 108 V HN 0.261 nan 8.190 nan 0.000 0.446 109 G N -1.486 107.398 108.800 0.141 0.000 2.418 109 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 109 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 109 G C 1.542 176.483 174.900 0.069 0.000 1.158 109 G CA 0.964 46.218 45.100 0.257 0.000 0.771 109 G HN 0.489 nan 8.290 nan 0.000 0.545 110 F N 2.646 122.514 119.950 -0.137 0.000 2.120 110 F HA -0.198 4.329 4.527 0.001 0.000 0.300 110 F C 3.087 178.683 175.800 -0.340 0.000 1.095 110 F CA 2.486 60.319 58.000 -0.278 0.000 1.249 110 F CB -0.440 38.324 39.000 -0.394 0.000 0.995 110 F HN 0.245 nan 8.300 nan 0.000 0.480 111 T N -1.300 113.201 114.554 -0.088 0.000 2.867 111 T HA -0.160 4.190 4.350 0.000 0.000 0.268 111 T C 2.110 176.782 174.700 -0.047 0.000 1.057 111 T CA 1.501 63.564 62.100 -0.062 0.000 1.136 111 T CB -0.866 68.090 68.868 0.147 0.000 0.874 111 T HN 0.389 nan 8.240 nan 0.000 0.466 112 L N -0.009 121.187 121.223 -0.045 0.000 2.027 112 L HA 0.048 4.388 4.340 0.000 0.000 0.206 112 L C 3.357 180.196 176.870 -0.052 0.000 1.074 112 L CA 1.379 56.215 54.840 -0.007 0.000 0.745 112 L CB -0.420 41.653 42.059 0.024 0.000 0.898 112 L HN 0.177 nan 8.230 nan 0.000 0.433 113 R N -0.256 120.164 120.500 -0.135 0.000 2.073 113 R HA -0.057 4.283 4.340 0.000 0.000 0.234 113 R C 0.782 176.953 176.300 -0.215 0.000 1.134 113 R CA 0.753 56.749 56.100 -0.172 0.000 0.952 113 R CB -0.098 30.071 30.300 -0.219 0.000 0.850 113 R HN 0.424 nan 8.270 nan 0.000 0.433 114 N N -0.027 118.422 118.700 -0.419 0.000 2.434 114 N HA 0.142 4.882 4.740 0.000 0.000 0.266 114 N C -0.549 175.024 175.510 0.106 0.000 1.223 114 N CA 0.273 53.136 53.050 -0.312 0.000 0.972 114 N CB 1.476 39.421 38.487 -0.902 0.000 1.207 114 N HN -0.060 nan 8.380 nan 0.000 0.525 115 T N -0.081 114.651 114.554 0.298 0.000 2.893 115 T HA 0.380 4.730 4.350 0.000 0.000 0.291 115 T C -0.201 174.723 174.700 0.373 0.000 1.028 115 T CA -0.634 61.661 62.100 0.325 0.000 0.995 115 T CB 1.777 70.743 68.868 0.163 0.000 1.051 115 T HN 0.085 nan 8.240 nan 0.000 0.470 116 V N 1.391 121.380 119.914 0.125 0.000 2.407 116 V HA 0.239 4.360 4.120 0.000 0.000 0.278 116 V C 0.898 176.979 176.094 -0.021 0.000 1.037 116 V CA -1.083 61.165 62.300 -0.086 0.000 0.900 116 V CB 1.153 32.799 31.823 -0.295 0.000 0.983 116 V HN 1.164 nan 8.190 nan 0.000 0.459 117 c N 5.600 124.196 118.600 -0.008 0.000 2.519 117 c HA 0.055 4.625 4.570 0.000 0.000 0.402 117 c C 2.202 176.280 174.090 -0.020 0.000 1.475 117 c CA 0.648 56.982 56.329 0.009 0.000 1.504 117 c CB -0.704 41.816 42.510 0.018 0.000 2.454 117 c HN 1.133 nan 8.230 nan 0.000 0.615 118 T N 2.475 117.025 114.554 -0.007 0.000 2.995 118 T HA -0.081 4.270 4.350 0.000 0.000 0.269 118 T C 1.410 176.102 174.700 -0.013 0.000 1.091 118 T CA 1.528 63.619 62.100 -0.014 0.000 1.128 118 T CB -0.117 68.749 68.868 -0.004 0.000 0.891 118 T HN 0.577 nan 8.240 nan 0.000 0.492 119 V N 1.402 121.313 119.914 -0.005 0.000 2.492 119 V HA -0.009 4.111 4.120 0.000 0.000 0.241 119 V C 3.007 179.098 176.094 -0.006 0.000 1.041 119 V CA 1.159 63.458 62.300 -0.003 0.000 1.057 119 V CB -0.284 31.542 31.823 0.004 0.000 0.711 119 V HN 0.863 nan 8.190 nan 0.000 0.468 120 C N -0.286 119.012 119.300 -0.005 0.000 2.912 120 C HA 0.613 5.073 4.460 0.000 0.000 0.274 120 C C 2.000 176.975 174.990 -0.026 0.000 1.248 120 C CA -0.153 58.862 59.018 -0.005 0.000 1.694 120 C CB -0.330 27.417 27.740 0.012 0.000 2.024 120 C HN 0.848 nan 8.230 nan 0.000 0.605 121 G N 1.268 110.039 108.800 -0.048 0.000 2.166 121 G HA2 -0.262 3.699 3.960 0.000 0.000 0.260 121 G HA3 -0.262 3.699 3.960 0.000 0.000 0.260 121 G C -0.103 174.705 174.900 -0.154 0.000 0.986 121 G CA 0.936 45.977 45.100 -0.099 0.000 0.683 121 G HN 0.648 nan 8.290 nan 0.000 0.527 122 M N -1.328 118.218 119.600 -0.090 0.000 2.654 122 M HA 0.516 4.997 4.480 0.000 0.000 0.310 122 M C -0.002 176.299 176.300 0.002 0.000 1.211 122 M CA -0.955 54.304 55.300 -0.069 0.000 0.947 122 M CB 1.162 33.793 32.600 0.052 0.000 1.647 122 M HN 0.158 nan 8.290 nan 0.000 0.481 123 W N 2.391 123.801 121.300 0.184 0.000 2.469 123 W HA 0.120 4.781 4.660 0.000 0.000 0.321 123 W C 0.160 176.823 176.519 0.240 0.000 1.415 123 W CA -0.367 57.120 57.345 0.237 0.000 1.308 123 W CB -0.029 29.653 29.460 0.370 0.000 1.368 123 W HN 0.329 nan 8.180 nan 0.000 0.546 124 K N 2.734 123.382 120.400 0.414 0.000 2.451 124 K HA 0.208 4.528 4.320 0.000 0.000 0.280 124 K C 1.063 177.821 176.600 0.265 0.000 1.020 124 K CA 0.961 57.400 56.287 0.254 0.000 1.008 124 K CB 0.493 33.094 32.500 0.167 0.000 0.917 124 K HN 0.865 nan 8.250 nan 0.000 0.478 125 G N 2.504 111.376 108.800 0.120 0.000 2.232 125 G HA2 -0.262 3.699 3.960 0.000 0.000 0.226 125 G HA3 -0.262 3.699 3.960 0.000 0.000 0.226 125 G C -0.245 174.449 174.900 -0.343 0.000 0.996 125 G CA -0.275 44.743 45.100 -0.136 0.000 0.626 125 G HN 0.600 nan 8.290 nan 0.000 0.509 126 Y N -0.266 120.158 120.300 0.207 0.000 2.712 126 Y HA 0.526 5.076 4.550 0.001 0.000 0.287 126 Y C 1.226 177.255 175.900 0.215 0.000 0.944 126 Y CA -0.141 58.088 58.100 0.215 0.000 1.122 126 Y CB 0.938 39.569 38.460 0.284 0.000 1.182 126 Y HN 0.911 nan 8.280 nan 0.000 0.632 127 G N -1.184 107.771 108.800 0.257 0.000 4.077 127 G HA2 -0.214 3.747 3.960 0.000 0.000 0.199 127 G HA3 -0.214 3.747 3.960 0.000 0.000 0.199 127 G C -0.004 174.975 174.900 0.131 0.000 1.302 127 G CA -0.232 44.984 45.100 0.194 0.000 0.918 127 G HN 0.336 nan 8.290 nan 0.000 0.369 128 c N 2.462 121.144 118.600 0.137 0.000 2.550 128 c HA 0.484 5.054 4.570 0.000 0.000 0.406 128 c C 1.552 175.682 174.090 0.066 0.000 1.366 128 c CA 1.731 58.113 56.329 0.089 0.000 1.712 128 c CB -1.062 41.503 42.510 0.092 0.000 2.613 128 c HN 1.786 nan 8.230 nan 0.000 0.608 129 S N 0.000 115.729 115.700 0.048 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.222 58.200 0.036 0.000 1.107 129 S CB 0.000 63.219 63.200 0.032 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517