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_J 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 0.000 177.619 177.584 0.058 0.000 1.274 9 A CA 0.000 52.076 52.037 0.066 0.000 0.836 9 A CB 0.000 19.042 19.000 0.070 0.000 0.831 10 N N 1.472 120.197 118.700 0.042 0.000 2.061 10 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 10 N C 1.848 177.364 175.510 0.009 0.000 1.030 10 N CA 1.994 55.054 53.050 0.017 0.000 0.856 10 N CB -0.400 38.092 38.487 0.009 0.000 1.023 10 N HN 0.502 nan 8.380 nan 0.000 0.424 11 S N 0.205 115.921 115.700 0.027 0.000 2.359 11 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 11 S C 2.062 176.695 174.600 0.056 0.000 1.035 11 S CA 1.543 59.767 58.200 0.039 0.000 1.018 11 S CB -0.565 62.664 63.200 0.048 0.000 0.876 11 S HN 0.439 nan 8.310 nan 0.000 0.448 12 T N 2.333 116.925 114.554 0.063 0.000 2.635 12 T HA -0.128 4.221 4.350 -0.000 0.000 0.267 12 T C 1.961 176.719 174.700 0.097 0.000 1.040 12 T CA 1.741 63.893 62.100 0.086 0.000 1.156 12 T CB -0.628 68.291 68.868 0.085 0.000 0.863 12 T HN 0.240 nan 8.240 nan 0.000 0.430 13 V N 1.521 121.452 119.914 0.027 0.000 2.261 13 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 13 V C 2.557 178.636 176.094 -0.026 0.000 1.047 13 V CA 1.511 63.750 62.300 -0.101 0.000 1.015 13 V CB -0.888 30.728 31.823 -0.346 0.000 0.642 13 V HN 0.416 nan 8.190 nan 0.000 0.446 14 L N 0.246 121.435 121.223 -0.057 0.000 2.079 14 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 14 L C 2.757 179.602 176.870 -0.041 0.000 1.081 14 L CA 1.889 56.673 54.840 -0.094 0.000 0.752 14 L CB -0.627 41.377 42.059 -0.093 0.000 0.896 14 L HN 0.428 nan 8.230 nan 0.000 0.433 15 S N -0.234 115.510 115.700 0.072 0.000 2.368 15 S HA -0.215 4.254 4.470 -0.000 0.000 0.224 15 S C 1.974 176.738 174.600 0.273 0.000 1.029 15 S CA 1.101 59.415 58.200 0.191 0.000 0.988 15 S CB -0.335 63.015 63.200 0.249 0.000 0.838 15 S HN 0.427 nan 8.310 nan 0.000 0.462 16 F N 1.885 121.893 119.950 0.096 0.000 2.126 16 F HA -0.105 4.421 4.527 -0.000 0.000 0.299 16 F C 2.289 178.129 175.800 0.067 0.000 1.096 16 F CA 1.420 59.481 58.000 0.102 0.000 1.255 16 F CB -0.959 38.083 39.000 0.069 0.000 0.997 16 F HN 0.334 nan 8.300 nan 0.000 0.479 17 C N 0.415 119.541 119.300 -0.291 0.000 2.475 17 C HA 0.165 4.625 4.460 -0.000 0.000 0.279 17 C C 3.144 177.934 174.990 -0.334 0.000 1.322 17 C CA 0.660 59.428 59.018 -0.417 0.000 1.734 17 C CB -1.655 25.921 27.740 -0.274 0.000 2.005 17 C HN 0.643 nan 8.230 nan 0.000 0.495 18 A N 0.747 123.382 122.820 -0.309 0.000 1.892 18 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 18 A C 1.664 178.936 177.584 -0.519 0.000 1.188 18 A CA 1.851 53.608 52.037 -0.467 0.000 0.631 18 A CB -0.850 17.761 19.000 -0.648 0.000 0.822 18 A HN 0.603 nan 8.150 nan 0.000 0.447 19 F N -0.111 119.770 119.950 -0.115 0.000 2.765 19 F HA 0.433 4.960 4.527 -0.000 0.000 0.302 19 F C 1.463 177.193 175.800 -0.117 0.000 1.111 19 F CA -0.099 57.849 58.000 -0.087 0.000 1.359 19 F CB -0.170 38.803 39.000 -0.045 0.000 1.097 19 F HN 0.206 nan 8.300 nan 0.000 0.577 20 A N 0.533 123.303 122.820 -0.083 0.000 2.407 20 A HA 0.317 4.637 4.320 -0.000 0.000 0.248 20 A C 1.567 179.109 177.584 -0.070 0.000 1.082 20 A CA -0.044 51.913 52.037 -0.133 0.000 0.785 20 A CB 0.346 19.147 19.000 -0.330 0.000 1.020 20 A HN 0.203 nan 8.150 nan 0.000 0.489 21 V N -0.370 119.523 119.914 -0.034 0.000 2.469 21 V HA -0.076 4.044 4.120 -0.000 0.000 0.251 21 V C 0.770 176.853 176.094 -0.019 0.000 1.064 21 V CA 2.089 64.381 62.300 -0.013 0.000 1.066 21 V CB -0.658 31.166 31.823 0.001 0.000 0.667 21 V HN 0.803 nan 8.190 nan 0.000 0.461 22 D N 0.159 120.539 120.400 -0.034 0.000 2.432 22 D HA 0.306 4.945 4.640 -0.000 0.000 0.265 22 D C -1.981 174.284 176.300 -0.058 0.000 1.160 22 D CA -2.038 51.952 54.000 -0.018 0.000 0.911 22 D CB 1.931 42.731 40.800 -0.000 0.000 1.052 22 D HN 0.073 nan 8.370 nan 0.000 0.508 23 P HA -0.203 nan 4.420 nan 0.000 0.214 23 P C 1.269 178.481 177.300 -0.147 0.000 1.169 23 P CA 1.976 64.972 63.100 -0.173 0.000 0.908 23 P CB 0.281 31.858 31.700 -0.205 0.000 0.791 24 A N -0.322 122.434 122.820 -0.105 0.000 1.892 24 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 24 A C 2.302 179.905 177.584 0.032 0.000 1.188 24 A CA 2.433 54.442 52.037 -0.048 0.000 0.631 24 A CB -1.391 17.621 19.000 0.020 0.000 0.822 24 A HN 0.171 nan 8.150 nan 0.000 0.447 25 K N -0.574 119.839 120.400 0.021 0.000 2.057 25 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 25 K C 2.137 178.775 176.600 0.063 0.000 1.049 25 K CA 1.145 57.456 56.287 0.039 0.000 0.931 25 K CB -0.324 32.193 32.500 0.028 0.000 0.714 25 K HN 0.384 nan 8.250 nan 0.000 0.440 26 A N 0.187 123.014 122.820 0.011 0.000 1.972 26 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 26 A C 1.999 179.747 177.584 0.273 0.000 1.169 26 A CA 1.273 53.326 52.037 0.025 0.000 0.635 26 A CB -0.748 17.965 19.000 -0.479 0.000 0.810 26 A HN 0.563 nan 8.150 nan 0.000 0.446 27 Y N 0.647 120.964 120.300 0.027 0.000 2.263 27 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 27 Y C 2.162 178.155 175.900 0.155 0.000 1.130 27 Y CA 1.772 59.910 58.100 0.064 0.000 1.179 27 Y CB -0.179 38.229 38.460 -0.086 0.000 0.998 27 Y HN 0.282 nan 8.280 nan 0.000 0.532 28 K N -0.146 120.300 120.400 0.077 0.000 2.025 28 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 28 K C 1.647 178.258 176.600 0.017 0.000 1.049 28 K CA 1.786 58.069 56.287 -0.006 0.000 0.933 28 K CB -0.272 32.244 32.500 0.027 0.000 0.714 28 K HN 0.241 nan 8.250 nan 0.000 0.438 29 D N 0.190 120.648 120.400 0.096 0.000 2.092 29 D HA -0.208 4.431 4.640 -0.000 0.000 0.193 29 D C 1.705 178.059 176.300 0.090 0.000 0.994 29 D CA 1.171 55.231 54.000 0.100 0.000 0.828 29 D CB -0.367 40.535 40.800 0.170 0.000 0.963 29 D HN 0.216 nan 8.370 nan 0.000 0.450 30 Y N 1.210 121.540 120.300 0.050 0.000 2.069 30 Y HA -0.265 4.285 4.550 -0.000 0.000 0.278 30 Y C 1.988 177.808 175.900 -0.134 0.000 1.175 30 Y CA 1.577 59.659 58.100 -0.029 0.000 1.134 30 Y CB -0.361 38.151 38.460 0.086 0.000 0.965 30 Y HN -0.025 nan 8.280 nan 0.000 0.498 31 L N -0.037 121.147 121.223 -0.065 0.000 2.017 31 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 31 L C 2.715 179.475 176.870 -0.185 0.000 1.073 31 L CA 1.178 55.900 54.840 -0.197 0.000 0.745 31 L CB -1.099 40.819 42.059 -0.236 0.000 0.894 31 L HN 0.393 nan 8.230 nan 0.000 0.432 32 A N -1.153 121.593 122.820 -0.123 0.000 2.259 32 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 32 A C 2.043 179.559 177.584 -0.114 0.000 1.178 32 A CA 1.420 53.401 52.037 -0.094 0.000 0.734 32 A CB -0.322 18.646 19.000 -0.053 0.000 0.774 32 A HN 0.388 nan 8.150 nan 0.000 0.481 33 S N -1.610 113.984 115.700 -0.177 0.000 2.593 33 S HA 0.411 4.880 4.470 -0.000 0.000 0.236 33 S C 1.143 175.607 174.600 -0.227 0.000 0.991 33 S CA 0.430 58.516 58.200 -0.189 0.000 0.963 33 S CB 0.339 63.410 63.200 -0.214 0.000 0.865 33 S HN 1.551 nan 8.310 nan 0.000 0.488 34 G N 1.636 110.299 108.800 -0.229 0.000 2.160 34 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.244 34 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.244 34 G C 0.298 175.025 174.900 -0.289 0.000 1.022 34 G CA -0.250 44.727 45.100 -0.206 0.000 0.741 34 G HN 0.775 nan 8.290 nan 0.000 0.508 35 G N -0.893 107.587 108.800 -0.534 0.000 2.503 35 G HA2 0.534 4.493 3.960 -0.000 0.000 0.257 35 G HA3 0.534 4.493 3.960 -0.000 0.000 0.257 35 G C 0.192 174.967 174.900 -0.208 0.000 1.214 35 G CA 0.383 45.031 45.100 -0.753 0.000 0.839 35 G HN 0.787 nan 8.290 nan 0.000 0.559 36 Q N 1.397 121.230 119.800 0.056 0.000 2.314 36 Q HA 0.288 4.628 4.340 -0.000 0.000 0.258 36 Q C -2.191 173.982 176.000 0.288 0.000 0.954 36 Q CA -1.184 54.704 55.803 0.142 0.000 0.890 36 Q CB 0.863 29.669 28.738 0.114 0.000 1.210 36 Q HN 0.214 nan 8.270 nan 0.000 0.410 37 P HA 0.018 nan 4.420 nan 0.000 0.271 37 P C -0.711 176.716 177.300 0.211 0.000 1.233 37 P CA 0.001 63.246 63.100 0.243 0.000 0.789 37 P CB 0.480 32.271 31.700 0.151 0.000 0.951 38 I N 0.491 121.192 120.570 0.219 0.000 2.692 38 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 38 I C 1.380 177.513 176.117 0.026 0.000 1.159 38 I CA 0.541 61.874 61.300 0.056 0.000 1.423 38 I CB 0.355 38.297 38.000 -0.097 0.000 1.380 38 I HN 0.462 nan 8.210 nan 0.000 0.580 39 T N 0.862 115.428 114.554 0.019 0.000 2.768 39 T HA 0.382 4.732 4.350 -0.000 0.000 0.268 39 T C 0.373 175.084 174.700 0.019 0.000 0.969 39 T CA -0.731 61.385 62.100 0.027 0.000 1.008 39 T CB 1.242 70.136 68.868 0.044 0.000 1.371 39 T HN 0.635 nan 8.240 nan 0.000 0.587 40 N N -0.973 117.753 118.700 0.044 0.000 2.776 40 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 40 N C -0.717 174.829 175.510 0.060 0.000 1.111 40 N CA 0.522 53.601 53.050 0.049 0.000 0.711 40 N CB -2.259 36.246 38.487 0.030 0.000 1.065 40 N HN 0.728 nan 8.380 nan 0.000 0.556 41 C N 1.522 120.876 119.300 0.090 0.000 2.373 41 C HA 0.397 4.857 4.460 -0.000 0.000 0.354 41 C C 1.653 176.807 174.990 0.274 0.000 1.249 41 C CA -1.242 57.856 59.018 0.133 0.000 1.784 41 C CB -0.361 27.401 27.740 0.035 0.000 2.408 41 C HN 0.241 nan 8.230 nan 0.000 0.542 42 V N 2.672 122.708 119.914 0.204 0.000 2.694 42 V HA 0.206 4.326 4.120 -0.000 0.000 0.306 42 V C 0.034 176.241 176.094 0.188 0.000 1.054 42 V CA 0.145 62.545 62.300 0.167 0.000 1.161 42 V CB -0.027 31.866 31.823 0.117 0.000 0.916 42 V HN 0.815 nan 8.190 nan 0.000 0.490 43 K N 4.720 125.127 120.400 0.012 0.000 2.221 43 K HA 0.617 4.936 4.320 -0.000 0.000 0.258 43 K C -0.603 175.920 176.600 -0.127 0.000 0.944 43 K CA -0.961 55.179 56.287 -0.246 0.000 0.823 43 K CB 1.676 33.958 32.500 -0.362 0.000 1.113 43 K HN 0.601 nan 8.250 nan 0.000 0.431 44 M N 2.268 121.781 119.600 -0.145 0.000 2.288 44 M HA 0.227 4.707 4.480 -0.000 0.000 0.334 44 M C -0.242 175.990 176.300 -0.113 0.000 1.150 44 M CA -1.102 54.146 55.300 -0.087 0.000 1.118 44 M CB 0.146 32.692 32.600 -0.090 0.000 1.501 44 M HN 0.355 nan 8.290 nan 0.000 0.462 45 L N 4.236 125.407 121.223 -0.086 0.000 2.314 45 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 45 L C -0.523 176.292 176.870 -0.092 0.000 1.068 45 L CA -0.175 54.628 54.840 -0.061 0.000 0.894 45 L CB -0.273 41.764 42.059 -0.037 0.000 1.275 45 L HN 0.917 nan 8.230 nan 0.000 0.432 46 C N 0.338 119.560 119.300 -0.129 0.000 3.044 46 C HA 0.525 4.985 4.460 -0.000 0.000 0.315 46 C C 1.901 176.827 174.990 -0.107 0.000 1.320 46 C CA 0.009 58.926 59.018 -0.168 0.000 1.582 46 C CB 1.260 28.837 27.740 -0.271 0.000 2.039 46 C HN 0.789 nan 8.230 nan 0.000 0.466 47 T N -0.825 113.680 114.554 -0.081 0.000 2.822 47 T HA -0.184 4.165 4.350 -0.000 0.000 0.270 47 T C 1.008 175.758 174.700 0.083 0.000 1.064 47 T CA 2.402 64.502 62.100 -0.001 0.000 1.131 47 T CB -0.938 67.918 68.868 -0.021 0.000 0.858 47 T HN 0.973 nan 8.240 nan 0.000 0.483 48 H N 0.227 119.276 119.070 -0.034 0.000 2.903 48 H HA -0.119 4.437 4.556 -0.000 0.000 0.285 48 H C 0.633 175.955 175.328 -0.010 0.000 1.231 48 H CA 1.357 57.391 56.048 -0.022 0.000 1.135 48 H CB -2.165 27.583 29.762 -0.023 0.000 1.328 48 H HN 0.684 nan 8.280 nan 0.000 0.388 49 T N -2.905 111.673 114.554 0.040 0.000 3.393 49 T HA 0.433 4.783 4.350 -0.000 0.000 0.298 49 T C 1.087 175.790 174.700 0.005 0.000 1.004 49 T CA 0.258 62.377 62.100 0.031 0.000 0.956 49 T CB 0.635 69.517 68.868 0.024 0.000 1.182 49 T HN 0.465 nan 8.240 nan 0.000 0.497 50 G N 1.469 110.260 108.800 -0.015 0.000 2.570 50 G HA2 0.344 4.304 3.960 -0.000 0.000 0.276 50 G HA3 0.344 4.304 3.960 -0.000 0.000 0.276 50 G C 1.248 176.148 174.900 0.000 0.000 1.346 50 G CA 0.230 45.317 45.100 -0.023 0.000 1.034 50 G HN 0.414 nan 8.290 nan 0.000 0.512 51 T N -3.670 110.883 114.554 -0.001 0.000 3.007 51 T HA 0.223 4.573 4.350 -0.000 0.000 0.270 51 T C 1.967 176.681 174.700 0.023 0.000 1.107 51 T CA 1.252 63.357 62.100 0.008 0.000 1.118 51 T CB -0.207 68.661 68.868 0.001 0.000 0.889 51 T HN 2.170 nan 8.240 nan 0.000 0.506 52 G N 0.861 109.679 108.800 0.030 0.000 2.179 52 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.260 52 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.260 52 G C -0.033 174.903 174.900 0.061 0.000 0.977 52 G CA 0.123 45.259 45.100 0.061 0.000 0.641 52 G HN 0.699 nan 8.290 nan 0.000 0.533 53 Q N -0.222 119.589 119.800 0.018 0.000 2.395 53 Q HA 0.479 4.818 4.340 -0.000 0.000 0.271 53 Q C 1.849 177.811 176.000 -0.062 0.000 1.026 53 Q CA 0.210 55.991 55.803 -0.036 0.000 0.900 53 Q CB 0.777 29.487 28.738 -0.047 0.000 1.266 53 Q HN 0.591 nan 8.270 nan 0.000 0.430 54 A N 3.654 126.309 122.820 -0.275 0.000 1.883 54 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 54 A C 0.905 178.404 177.584 -0.142 0.000 1.186 54 A CA 1.267 53.001 52.037 -0.506 0.000 0.624 54 A CB 0.054 18.060 19.000 -1.656 0.000 0.822 54 A HN 0.681 nan 8.150 nan 0.000 0.444 55 I N 0.050 120.529 120.570 -0.152 0.000 2.512 55 I HA 0.382 4.551 4.170 -0.000 0.000 0.287 55 I C -0.552 175.569 176.117 0.007 0.000 1.069 55 I CA -0.335 60.954 61.300 -0.019 0.000 1.056 55 I CB 2.407 40.376 38.000 -0.052 0.000 1.229 55 I HN 0.283 nan 8.210 nan 0.000 0.429 56 T N 1.105 115.707 114.554 0.081 0.000 2.841 56 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 56 T C 0.681 175.489 174.700 0.180 0.000 1.166 56 T CA -0.656 61.500 62.100 0.093 0.000 1.007 56 T CB 1.897 70.809 68.868 0.073 0.000 1.253 56 T HN 0.328 nan 8.240 nan 0.000 0.511 57 V N -1.534 118.468 119.914 0.146 0.000 3.380 57 V HA 0.316 4.436 4.120 -0.000 0.000 0.268 57 V C 0.750 177.034 176.094 0.316 0.000 1.168 57 V CA 1.105 63.521 62.300 0.193 0.000 1.156 57 V CB -1.666 30.217 31.823 0.099 0.000 0.785 57 V HN 1.330 nan 8.190 nan 0.000 0.487 58 T N -3.793 110.873 114.554 0.187 0.000 2.932 58 T HA 0.545 4.895 4.350 -0.000 0.000 0.318 58 T C -3.429 171.116 174.700 -0.258 0.000 1.265 58 T CA -1.785 60.221 62.100 -0.156 0.000 1.036 58 T CB 1.760 70.552 68.868 -0.127 0.000 1.209 58 T HN 0.015 nan 8.240 nan 0.000 0.484 59 P HA 0.136 nan 4.420 nan 0.000 0.259 59 P C 0.067 177.264 177.300 -0.171 0.000 1.163 59 P CA 0.424 63.330 63.100 -0.323 0.000 0.760 59 P CB 0.238 31.699 31.700 -0.398 0.000 0.762 60 E N 1.722 121.871 120.200 -0.086 0.000 2.812 60 E HA 0.186 4.536 4.350 -0.000 0.000 0.211 60 E C 0.200 176.771 176.600 -0.048 0.000 0.986 60 E CA -0.408 55.958 56.400 -0.057 0.000 1.119 60 E CB 0.613 30.305 29.700 -0.013 0.000 1.046 60 E HN 0.390 nan 8.360 nan 0.000 0.474 61 A N 2.106 124.865 122.820 -0.103 0.000 2.511 61 A HA 0.183 4.503 4.320 -0.000 0.000 0.242 61 A C 0.694 178.258 177.584 -0.034 0.000 1.069 61 A CA -0.190 51.797 52.037 -0.084 0.000 0.763 61 A CB -0.060 18.799 19.000 -0.235 0.000 1.001 61 A HN 0.275 nan 8.150 nan 0.000 0.498 62 N N 1.948 120.688 118.700 0.067 0.000 2.514 62 N HA 0.281 5.021 4.740 -0.000 0.000 0.299 62 N C 0.804 176.420 175.510 0.177 0.000 1.292 62 N CA -0.558 52.551 53.050 0.097 0.000 0.963 62 N CB -0.014 38.523 38.487 0.084 0.000 1.124 62 N HN 0.367 nan 8.380 nan 0.000 0.580 63 M N -0.394 119.282 119.600 0.125 0.000 2.279 63 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 63 M C -0.157 176.187 176.300 0.074 0.000 1.062 63 M CA 1.291 56.647 55.300 0.093 0.000 1.099 63 M CB -0.957 31.672 32.600 0.048 0.000 1.394 63 M HN 0.542 nan 8.290 nan 0.000 0.426 64 D N 0.327 120.782 120.400 0.092 0.000 2.427 64 D HA 0.173 4.812 4.640 -0.000 0.000 0.224 64 D C 0.257 176.612 176.300 0.092 0.000 1.157 64 D CA 0.160 54.206 54.000 0.078 0.000 0.828 64 D CB 0.552 41.403 40.800 0.085 0.000 0.974 64 D HN 0.441 nan 8.370 nan 0.000 0.498 65 Q N -0.062 119.820 119.800 0.136 0.000 2.668 65 Q HA 0.465 4.805 4.340 -0.000 0.000 0.298 65 Q C -0.600 175.512 176.000 0.187 0.000 1.071 65 Q CA -0.889 54.992 55.803 0.131 0.000 0.789 65 Q CB 2.274 31.093 28.738 0.134 0.000 1.497 65 Q HN -0.159 nan 8.270 nan 0.000 0.460 66 E N 0.422 120.704 120.200 0.135 0.000 2.314 66 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 66 E C -1.407 175.178 176.600 -0.025 0.000 0.884 66 E CA -0.446 55.980 56.400 0.042 0.000 0.753 66 E CB 2.433 32.112 29.700 -0.034 0.000 1.213 66 E HN 0.398 nan 8.360 nan 0.000 0.432 67 S N 2.034 117.615 115.700 -0.199 0.000 2.462 67 S HA 0.665 5.135 4.470 -0.000 0.000 0.294 67 S C -0.722 173.758 174.600 -0.199 0.000 1.144 67 S CA -0.478 57.683 58.200 -0.065 0.000 1.088 67 S CB 0.268 63.411 63.200 -0.095 0.000 1.009 67 S HN 0.250 nan 8.310 nan 0.000 0.484 68 F N 0.415 120.440 119.950 0.124 0.000 2.611 68 F HA 0.613 5.140 4.527 -0.000 0.000 0.324 68 F C 0.944 176.833 175.800 0.148 0.000 1.061 68 F CA -1.012 57.056 58.000 0.114 0.000 0.954 68 F CB 1.007 40.047 39.000 0.066 0.000 1.301 68 F HN 0.602 nan 8.300 nan 0.000 0.482 69 G N 0.307 109.284 108.800 0.296 0.000 2.364 69 G HA2 0.387 4.346 3.960 -0.000 0.000 0.267 69 G HA3 0.387 4.346 3.960 -0.000 0.000 0.267 69 G C 0.896 175.825 174.900 0.049 0.000 1.233 69 G CA -0.023 45.134 45.100 0.095 0.000 0.885 69 G HN 0.962 nan 8.290 nan 0.000 0.490 70 G N 2.473 111.234 108.800 -0.066 0.000 2.529 70 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.219 70 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.219 70 G C 2.050 176.946 174.900 -0.007 0.000 1.177 70 G CA 1.726 46.816 45.100 -0.017 0.000 0.773 70 G HN 1.009 nan 8.290 nan 0.000 0.573 71 A N 1.087 123.892 122.820 -0.026 0.000 1.948 71 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 71 A C 2.678 180.240 177.584 -0.036 0.000 1.177 71 A CA 2.729 54.755 52.037 -0.019 0.000 0.636 71 A CB -0.820 18.175 19.000 -0.009 0.000 0.815 71 A HN 0.984 nan 8.150 nan 0.000 0.449 72 S N -1.929 113.762 115.700 -0.015 0.000 2.595 72 S HA -0.072 4.397 4.470 -0.000 0.000 0.235 72 S C 1.253 175.811 174.600 -0.069 0.000 0.974 72 S CA 1.062 59.248 58.200 -0.023 0.000 0.942 72 S CB -0.911 62.314 63.200 0.042 0.000 0.766 72 S HN 0.581 nan 8.310 nan 0.000 0.536 73 C N 0.126 119.382 119.300 -0.074 0.000 3.403 73 C HA 0.442 4.902 4.460 -0.000 0.000 0.317 73 C C 1.304 176.220 174.990 -0.123 0.000 1.346 73 C CA -1.110 57.834 59.018 -0.124 0.000 1.743 73 C CB -1.120 26.554 27.740 -0.111 0.000 2.308 73 C HN 0.767 nan 8.230 nan 0.000 0.675 74 c N 2.909 121.456 118.600 -0.088 0.000 2.520 74 c HA 0.357 4.927 4.570 -0.000 0.000 0.369 74 c C 1.946 175.920 174.090 -0.194 0.000 1.244 74 c CA -0.344 55.944 56.329 -0.068 0.000 1.677 74 c CB -1.672 40.841 42.510 0.005 0.000 2.324 74 c HN 0.652 nan 8.230 nan 0.000 0.557 75 L N 6.313 127.337 121.223 -0.332 0.000 2.013 75 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 75 L C 1.843 178.381 176.870 -0.554 0.000 1.073 75 L CA 2.249 56.763 54.840 -0.543 0.000 0.753 75 L CB -0.798 40.810 42.059 -0.751 0.000 0.890 75 L HN 0.844 nan 8.230 nan 0.000 0.432 76 Y N -1.473 118.652 120.300 -0.293 0.000 2.114 76 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 76 Y C 2.767 178.421 175.900 -0.410 0.000 1.143 76 Y CA 1.505 59.369 58.100 -0.393 0.000 1.135 76 Y CB -1.408 36.740 38.460 -0.520 0.000 0.980 76 Y HN 0.258 nan 8.280 nan 0.000 0.499 77 c N 0.102 118.605 118.600 -0.162 0.000 2.398 77 c HA -0.211 4.359 4.570 -0.000 0.000 0.276 77 c C 2.799 176.678 174.090 -0.351 0.000 1.222 77 c CA 0.946 57.154 56.329 -0.202 0.000 1.746 77 c CB -0.892 41.564 42.510 -0.091 0.000 2.039 77 c HN 0.469 nan 8.230 nan 0.000 0.470 78 R N -0.042 120.259 120.500 -0.333 0.000 2.096 78 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 78 R C 1.995 178.023 176.300 -0.454 0.000 1.127 78 R CA 1.426 57.303 56.100 -0.372 0.000 0.968 78 R CB -1.191 28.925 30.300 -0.305 0.000 0.861 78 R HN 0.557 nan 8.270 nan 0.000 0.440 79 C N -0.913 118.148 119.300 -0.398 0.000 2.481 79 C HA 0.070 4.530 4.460 -0.000 0.000 0.275 79 C C 0.286 175.154 174.990 -0.203 0.000 1.419 79 C CA -0.252 58.584 59.018 -0.303 0.000 1.773 79 C CB -1.017 26.529 27.740 -0.324 0.000 1.862 79 C HN 0.553 nan 8.230 nan 0.000 0.530 80 H N 0.099 119.060 119.070 -0.181 0.000 2.960 80 H HA -0.127 4.429 4.556 -0.000 0.000 0.325 80 H C -0.243 174.977 175.328 -0.179 0.000 1.301 80 H CA 1.354 57.315 56.048 -0.145 0.000 1.190 80 H CB -2.008 27.689 29.762 -0.108 0.000 1.462 80 H HN 0.689 nan 8.280 nan 0.000 0.442 81 I N -3.371 117.091 120.570 -0.179 0.000 3.191 81 I HA 0.547 4.717 4.170 -0.000 0.000 0.313 81 I C 0.245 176.138 176.117 -0.373 0.000 1.193 81 I CA -1.187 59.992 61.300 -0.202 0.000 0.968 81 I CB 2.003 39.887 38.000 -0.194 0.000 1.262 81 I HN -0.283 nan 8.210 nan 0.000 0.456 82 D N 0.597 120.822 120.400 -0.291 0.000 2.169 82 D HA 0.264 4.903 4.640 -0.000 0.000 0.253 82 D C -0.648 175.185 176.300 -0.778 0.000 1.257 82 D CA 0.573 54.367 54.000 -0.343 0.000 0.976 82 D CB 0.132 40.888 40.800 -0.073 0.000 1.195 82 D HN 0.608 nan 8.370 nan 0.000 0.534 83 H N -1.847 117.007 119.070 -0.361 0.000 2.928 83 H HA 0.328 4.884 4.556 -0.000 0.000 0.371 83 H C -1.535 173.513 175.328 -0.467 0.000 1.186 83 H CA -1.086 54.588 56.048 -0.624 0.000 1.134 83 H CB 0.800 30.234 29.762 -0.546 0.000 1.824 83 H HN 0.121 nan 8.280 nan 0.000 0.554 84 P HA 0.050 nan 4.420 nan 0.000 0.211 84 P C -0.183 177.038 177.300 -0.131 0.000 1.150 84 P CA 0.056 63.020 63.100 -0.226 0.000 0.896 84 P CB 0.353 31.927 31.700 -0.209 0.000 0.764 90 c N 2.401 120.733 118.600 -0.447 0.000 2.531 90 c HA 0.185 4.754 4.570 -0.000 0.000 0.401 90 c C 1.402 175.498 174.090 0.009 0.000 1.473 90 c CA -0.246 56.054 56.329 -0.048 0.000 1.472 90 c CB -0.914 41.672 42.510 0.128 0.000 2.429 90 c HN 0.768 nan 8.230 nan 0.000 0.620 91 D N 2.823 123.229 120.400 0.009 0.000 2.434 91 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 91 D C 1.131 177.447 176.300 0.027 0.000 0.995 91 D CA 0.808 54.817 54.000 0.016 0.000 0.976 91 D CB -0.316 40.490 40.800 0.011 0.000 0.867 91 D HN 0.845 nan 8.370 nan 0.000 0.519 92 L N -1.016 120.230 121.223 0.039 0.000 2.425 92 L HA 0.098 4.438 4.340 -0.000 0.000 0.215 92 L C 1.417 178.285 176.870 -0.004 0.000 1.065 92 L CA -0.369 54.490 54.840 0.032 0.000 0.842 92 L CB -0.091 42.002 42.059 0.057 0.000 1.033 92 L HN -0.138 nan 8.230 nan 0.000 0.474 93 K N 1.121 121.534 120.400 0.022 0.000 2.472 93 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 93 K C 1.042 177.624 176.600 -0.030 0.000 1.028 93 K CA 1.022 57.321 56.287 0.020 0.000 1.045 93 K CB 0.261 32.834 32.500 0.122 0.000 0.902 93 K HN 0.258 nan 8.250 nan 0.000 0.478 94 G N 3.055 111.796 108.800 -0.099 0.000 2.199 94 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 94 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 94 G C -0.084 174.662 174.900 -0.258 0.000 0.982 94 G CA 0.533 45.549 45.100 -0.141 0.000 0.632 94 G HN 0.604 nan 8.290 nan 0.000 0.529 95 K N -1.132 119.099 120.400 -0.282 0.000 2.354 95 K HA 0.717 5.037 4.320 -0.000 0.000 0.238 95 K C -1.009 175.260 176.600 -0.553 0.000 1.068 95 K CA -0.909 55.203 56.287 -0.292 0.000 0.925 95 K CB 1.101 33.563 32.500 -0.063 0.000 1.286 95 K HN 0.096 nan 8.250 nan 0.000 0.500 96 Y N -0.157 120.179 120.300 0.061 0.000 2.391 96 Y HA 0.303 4.853 4.550 -0.000 0.000 0.341 96 Y C -0.467 175.503 175.900 0.118 0.000 0.965 96 Y CA -1.089 57.062 58.100 0.084 0.000 1.067 96 Y CB 1.685 40.173 38.460 0.047 0.000 1.199 96 Y HN 0.047 nan 8.280 nan 0.000 0.450 97 V N 3.592 123.683 119.914 0.295 0.000 2.407 97 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 97 V C -0.477 175.848 176.094 0.384 0.000 1.037 97 V CA -0.882 61.617 62.300 0.332 0.000 0.900 97 V CB 1.162 33.182 31.823 0.329 0.000 0.983 97 V HN 0.635 nan 8.190 nan 0.000 0.459 98 Q N 4.231 124.249 119.800 0.362 0.000 2.296 98 Q HA 0.634 4.974 4.340 -0.000 0.000 0.257 98 Q C -0.741 175.485 176.000 0.378 0.000 0.942 98 Q CA 0.211 56.200 55.803 0.310 0.000 0.939 98 Q CB 1.552 30.419 28.738 0.216 0.000 1.198 98 Q HN 0.660 nan 8.270 nan 0.000 0.429 99 I N 4.125 124.822 120.570 0.212 0.000 2.569 99 I HA 0.410 4.579 4.170 -0.000 0.000 0.296 99 I C -2.285 173.702 176.117 -0.216 0.000 1.028 99 I CA -2.788 58.411 61.300 -0.168 0.000 1.082 99 I CB 2.372 40.202 38.000 -0.284 0.000 1.264 99 I HN 0.354 nan 8.210 nan 0.000 0.429 100 P HA 0.035 nan 4.420 nan 0.000 0.264 100 P C 0.600 177.793 177.300 -0.178 0.000 1.193 100 P CA 0.212 63.169 63.100 -0.239 0.000 0.763 100 P CB 0.514 32.025 31.700 -0.316 0.000 0.810 101 T N 1.048 115.578 114.554 -0.040 0.000 2.737 101 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 101 T C 1.706 176.390 174.700 -0.027 0.000 1.040 101 T CA 2.379 64.472 62.100 -0.012 0.000 1.142 101 T CB -0.937 67.935 68.868 0.007 0.000 0.861 101 T HN 0.588 nan 8.240 nan 0.000 0.456 102 T N -0.973 113.567 114.554 -0.023 0.000 2.995 102 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 102 T C 1.986 176.663 174.700 -0.038 0.000 1.091 102 T CA 0.923 63.022 62.100 -0.002 0.000 1.128 102 T CB -0.776 68.122 68.868 0.050 0.000 0.891 102 T HN 0.476 nan 8.240 nan 0.000 0.492 103 C N 1.169 120.380 119.300 -0.148 0.000 2.926 103 C HA 0.710 5.170 4.460 -0.000 0.000 0.272 103 C C 3.046 177.892 174.990 -0.240 0.000 1.249 103 C CA -0.575 58.317 59.018 -0.210 0.000 1.691 103 C CB -1.097 26.384 27.740 -0.432 0.000 1.983 103 C HN 0.699 nan 8.230 nan 0.000 0.615 104 A N 2.907 125.622 122.820 -0.176 0.000 2.139 104 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 104 A C 1.693 179.268 177.584 -0.014 0.000 1.159 104 A CA 2.109 54.115 52.037 -0.051 0.000 0.662 104 A CB -0.816 18.266 19.000 0.136 0.000 0.796 104 A HN 0.835 nan 8.150 nan 0.000 0.463 105 N N -1.026 117.664 118.700 -0.017 0.000 2.571 105 N HA 0.036 4.775 4.740 -0.000 0.000 0.189 105 N C -0.048 175.458 175.510 -0.006 0.000 1.154 105 N CA 1.104 54.160 53.050 0.009 0.000 0.907 105 N CB -0.026 38.470 38.487 0.016 0.000 0.977 105 N HN 0.373 nan 8.380 nan 0.000 0.449 106 D N -1.654 118.715 120.400 -0.052 0.000 3.118 106 D HA 0.223 4.863 4.640 -0.000 0.000 0.259 106 D C -2.257 173.991 176.300 -0.085 0.000 1.292 106 D CA -1.520 52.467 54.000 -0.022 0.000 0.784 106 D CB 0.681 41.510 40.800 0.049 0.000 1.413 106 D HN -0.165 nan 8.370 nan 0.000 0.583 107 P HA -0.173 nan 4.420 nan 0.000 0.214 107 P C 1.658 178.847 177.300 -0.185 0.000 1.163 107 P CA 0.734 63.593 63.100 -0.401 0.000 0.889 107 P CB 0.340 31.530 31.700 -0.849 0.000 0.790 108 V N -0.069 119.740 119.914 -0.175 0.000 2.282 108 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 108 V C 2.567 178.606 176.094 -0.092 0.000 1.057 108 V CA 2.596 64.785 62.300 -0.184 0.000 1.032 108 V CB -1.957 29.671 31.823 -0.324 0.000 0.645 108 V HN 0.218 nan 8.190 nan 0.000 0.447 109 G N -1.493 107.368 108.800 0.100 0.000 2.403 109 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.216 109 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.216 109 G C 1.518 176.428 174.900 0.015 0.000 1.154 109 G CA 0.664 45.889 45.100 0.210 0.000 0.784 109 G HN 0.453 nan 8.290 nan 0.000 0.538 110 F N 2.900 122.751 119.950 -0.165 0.000 2.091 110 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 110 F C 3.053 178.613 175.800 -0.400 0.000 1.103 110 F CA 2.482 60.289 58.000 -0.322 0.000 1.228 110 F CB -0.538 38.206 39.000 -0.428 0.000 0.984 110 F HN 0.225 nan 8.300 nan 0.000 0.477 111 T N -1.331 113.089 114.554 -0.222 0.000 2.915 111 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 111 T C 2.111 176.740 174.700 -0.119 0.000 1.071 111 T CA 1.523 63.517 62.100 -0.177 0.000 1.132 111 T CB -0.833 68.083 68.868 0.080 0.000 0.878 111 T HN 0.406 nan 8.240 nan 0.000 0.479 112 L N -0.108 121.049 121.223 -0.110 0.000 2.131 112 L HA 0.156 4.496 4.340 -0.000 0.000 0.206 112 L C 3.084 179.908 176.870 -0.077 0.000 1.087 112 L CA 1.056 55.868 54.840 -0.047 0.000 0.767 112 L CB -0.233 41.819 42.059 -0.012 0.000 0.917 112 L HN 0.178 nan 8.230 nan 0.000 0.441 113 R N -0.735 119.660 120.500 -0.175 0.000 2.297 113 R HA 0.089 4.429 4.340 -0.000 0.000 0.197 113 R C 0.127 176.282 176.300 -0.242 0.000 0.943 113 R CA 0.028 56.021 56.100 -0.179 0.000 1.038 113 R CB 0.098 30.290 30.300 -0.180 0.000 0.957 113 R HN 0.366 nan 8.270 nan 0.000 0.484 114 N N 0.067 118.543 118.700 -0.374 0.000 2.531 114 N HA 0.317 5.057 4.740 -0.000 0.000 0.290 114 N C -0.798 174.798 175.510 0.144 0.000 1.257 114 N CA -0.210 52.670 53.050 -0.283 0.000 0.863 114 N CB 2.139 40.072 38.487 -0.923 0.000 1.320 114 N HN -0.231 nan 8.380 nan 0.000 0.538 115 T N 0.095 114.853 114.554 0.341 0.000 2.861 115 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 115 T C -0.182 174.715 174.700 0.327 0.000 1.003 115 T CA -0.531 61.766 62.100 0.328 0.000 0.977 115 T CB 1.810 70.776 68.868 0.162 0.000 0.996 115 T HN 0.072 nan 8.240 nan 0.000 0.448 116 V N 1.986 121.929 119.914 0.048 0.000 2.465 116 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 116 V C 0.935 176.991 176.094 -0.064 0.000 1.045 116 V CA -0.948 61.234 62.300 -0.197 0.000 0.938 116 V CB 1.157 32.754 31.823 -0.377 0.000 0.986 116 V HN 1.146 nan 8.190 nan 0.000 0.467 117 C N 5.239 124.510 119.300 -0.047 0.000 2.648 117 C HA 0.178 4.638 4.460 -0.000 0.000 0.419 117 C C 2.278 177.247 174.990 -0.035 0.000 1.352 117 C CA 0.524 59.534 59.018 -0.013 0.000 1.816 117 C CB 0.195 27.938 27.740 0.005 0.000 2.598 117 C HN 1.142 nan 8.230 nan 0.000 0.598 118 T N 2.900 117.443 114.554 -0.019 0.000 2.867 118 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 118 T C 1.483 176.171 174.700 -0.020 0.000 1.057 118 T CA 1.850 63.936 62.100 -0.022 0.000 1.136 118 T CB -0.290 68.571 68.868 -0.012 0.000 0.874 118 T HN 0.594 nan 8.240 nan 0.000 0.466 119 V N 1.908 121.815 119.914 -0.012 0.000 2.231 119 V HA -0.106 4.014 4.120 -0.000 0.000 0.240 119 V C 3.197 179.283 176.094 -0.013 0.000 1.039 119 V CA 1.770 64.065 62.300 -0.009 0.000 0.998 119 V CB -0.824 30.999 31.823 -0.000 0.000 0.639 119 V HN 0.910 nan 8.190 nan 0.000 0.451 120 C N -0.164 119.128 119.300 -0.012 0.000 2.791 120 C HA 0.612 5.072 4.460 -0.000 0.000 0.270 120 C C 1.884 176.854 174.990 -0.034 0.000 1.257 120 C CA -0.256 58.753 59.018 -0.014 0.000 1.699 120 C CB -0.528 27.213 27.740 0.001 0.000 1.904 120 C HN 1.027 nan 8.230 nan 0.000 0.603 121 G N 1.258 110.023 108.800 -0.059 0.000 2.179 121 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.257 121 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.257 121 G C -0.172 174.629 174.900 -0.166 0.000 1.010 121 G CA 0.919 45.953 45.100 -0.109 0.000 0.736 121 G HN 0.656 nan 8.290 nan 0.000 0.513 122 M N -1.567 117.962 119.600 -0.117 0.000 2.724 122 M HA 0.552 5.031 4.480 -0.000 0.000 0.310 122 M C -0.088 176.176 176.300 -0.060 0.000 1.217 122 M CA -1.035 54.200 55.300 -0.108 0.000 0.894 122 M CB 1.328 33.947 32.600 0.031 0.000 1.719 122 M HN 0.151 nan 8.290 nan 0.000 0.479 123 W N 1.717 123.119 121.300 0.170 0.000 2.381 123 W HA 0.158 4.818 4.660 -0.000 0.000 0.321 123 W C 0.224 176.867 176.519 0.206 0.000 1.407 123 W CA -0.255 57.214 57.345 0.207 0.000 1.274 123 W CB -0.006 29.653 29.460 0.333 0.000 1.310 123 W HN 0.352 nan 8.180 nan 0.000 0.551 124 K N 2.211 122.851 120.400 0.400 0.000 2.491 124 K HA 0.193 4.513 4.320 -0.000 0.000 0.279 124 K C 1.038 177.793 176.600 0.259 0.000 1.026 124 K CA 1.632 58.067 56.287 0.247 0.000 1.070 124 K CB 0.163 32.770 32.500 0.178 0.000 0.887 124 K HN 0.686 nan 8.250 nan 0.000 0.481 125 G N 2.843 111.719 108.800 0.127 0.000 2.225 125 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 125 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 125 G C -0.185 174.577 174.900 -0.230 0.000 0.988 125 G CA 0.250 45.311 45.100 -0.066 0.000 0.625 125 G HN 0.553 nan 8.290 nan 0.000 0.527 126 Y N -0.184 120.246 120.300 0.217 0.000 2.501 126 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 126 Y C 1.288 177.338 175.900 0.250 0.000 0.950 126 Y CA 0.015 58.260 58.100 0.240 0.000 1.120 126 Y CB 1.097 39.755 38.460 0.330 0.000 1.154 126 Y HN 0.885 nan 8.280 nan 0.000 0.630 127 G N -1.055 107.902 108.800 0.262 0.000 2.905 127 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.196 127 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.196 127 G C 0.274 175.256 174.900 0.137 0.000 1.044 127 G CA -0.369 44.852 45.100 0.201 0.000 0.778 127 G HN 0.463 nan 8.290 nan 0.000 0.474 128 C N 2.400 121.787 119.300 0.145 0.000 2.692 128 C HA 0.520 4.980 4.460 -0.000 0.000 0.409 128 C C 1.890 176.918 174.990 0.063 0.000 1.284 128 C CA 1.304 60.377 59.018 0.093 0.000 1.909 128 C CB -0.782 27.017 27.740 0.099 0.000 2.713 128 C HN 1.717 nan 8.230 nan 0.000 0.649 129 S N 0.000 115.727 115.700 0.045 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.220 58.200 0.033 0.000 1.107 129 S CB 0.000 63.217 63.200 0.027 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517