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 3e98_1_A DATA FIRST_RESID 48 DATA SEQUENCE VSLVERQVRL LRERNIEXRH RLSQLXDVAR ENDRLFDKTR RLVLDLLDAT DATA SEQUENCE SLEDVVSTVE DSLRHEFQVP YVSLILFSDS SVSVGRSVSS AEAHQAIGGL DATA SEQUENCE LSGGKTVCGV LRPHELAFLF GESDRDEIGS AAVVSLSFQG LHGVLAIGSP DATA SEQUENCE DPQHYKSSLG TLFLGYVAEV LARVLPRF 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.095 176.094 0.002 0.000 1.182 48 V CA 0.000 62.301 62.300 0.001 0.000 1.235 48 V CB 0.000 31.824 31.823 0.001 0.000 1.184 49 S N -0.305 115.396 115.700 0.002 0.000 2.478 49 S HA 0.030 4.500 4.470 0.000 0.000 0.222 49 S C 1.885 176.486 174.600 0.002 0.000 1.008 49 S CA 1.536 59.737 58.200 0.002 0.000 0.928 49 S CB 0.175 63.376 63.200 0.002 0.000 0.781 49 S HN 0.947 nan 8.310 nan 0.000 0.518 50 L N 1.414 122.639 121.223 0.002 0.000 2.027 50 L HA 0.103 4.443 4.340 0.000 0.000 0.206 50 L C 2.275 179.146 176.870 0.002 0.000 1.074 50 L CA 1.711 56.553 54.840 0.002 0.000 0.745 50 L CB -0.993 41.067 42.059 0.002 0.000 0.898 50 L HN 0.216 nan 8.230 nan 0.000 0.433 51 V N -0.552 119.363 119.914 0.002 0.000 2.515 51 V HA -0.238 3.882 4.120 0.000 0.000 0.250 51 V C 2.443 178.538 176.094 0.002 0.000 1.058 51 V CA 1.929 64.230 62.300 0.002 0.000 1.064 51 V CB -0.188 31.635 31.823 0.001 0.000 0.675 51 V HN 0.616 nan 8.190 nan 0.000 0.461 52 E N -0.309 119.893 120.200 0.002 0.000 2.072 52 E HA -0.235 4.115 4.350 0.000 0.000 0.191 52 E C 2.379 178.981 176.600 0.003 0.000 0.985 52 E CA 1.378 57.779 56.400 0.002 0.000 0.801 52 E CB -0.208 29.494 29.700 0.003 0.000 0.750 52 E HN 0.513 nan 8.360 nan 0.000 0.452 53 R N 0.897 121.398 120.500 0.003 0.000 2.081 53 R HA -0.186 4.154 4.340 0.000 0.000 0.235 53 R C 2.193 178.495 176.300 0.004 0.000 1.131 53 R CA 1.573 57.675 56.100 0.003 0.000 0.960 53 R CB 0.010 30.312 30.300 0.003 0.000 0.856 53 R HN 0.175 nan 8.270 nan 0.000 0.436 54 Q N -0.289 119.513 119.800 0.003 0.000 2.061 54 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 54 Q C 2.145 178.146 176.000 0.003 0.000 0.984 54 Q CA 2.009 57.814 55.803 0.003 0.000 0.846 54 Q CB 0.002 28.741 28.738 0.002 0.000 0.902 54 Q HN 0.225 nan 8.270 nan 0.000 0.421 55 V N 0.619 120.534 119.914 0.003 0.000 2.407 55 V HA -0.255 3.865 4.120 0.000 0.000 0.248 55 V C 2.274 178.370 176.094 0.004 0.000 1.055 55 V CA 1.697 63.998 62.300 0.003 0.000 1.049 55 V CB -0.541 31.283 31.823 0.002 0.000 0.662 55 V HN 0.302 nan 8.190 nan 0.000 0.455 56 R N -0.310 120.192 120.500 0.004 0.000 2.075 56 R HA -0.085 4.255 4.340 0.000 0.000 0.232 56 R C 2.265 178.569 176.300 0.007 0.000 1.126 56 R CA 1.459 57.562 56.100 0.006 0.000 0.963 56 R CB -0.205 30.099 30.300 0.006 0.000 0.858 56 R HN 0.442 nan 8.270 nan 0.000 0.435 57 L N 0.449 121.676 121.223 0.006 0.000 2.109 57 L HA -0.146 4.194 4.340 0.000 0.000 0.207 57 L C 2.420 179.294 176.870 0.007 0.000 1.086 57 L CA 0.868 55.712 54.840 0.007 0.000 0.760 57 L CB -0.401 41.661 42.059 0.006 0.000 0.910 57 L HN 0.241 nan 8.230 nan 0.000 0.437 58 L N -0.380 120.846 121.223 0.005 0.000 2.083 58 L HA -0.206 4.134 4.340 0.000 0.000 0.209 58 L C 2.868 179.740 176.870 0.004 0.000 1.083 58 L CA 1.291 56.133 54.840 0.004 0.000 0.752 58 L CB -0.394 41.666 42.059 0.002 0.000 0.899 58 L HN 0.204 nan 8.230 nan 0.000 0.433 59 R N -0.207 120.296 120.500 0.005 0.000 2.066 59 R HA -0.157 4.183 4.340 0.000 0.000 0.232 59 R C 2.210 178.516 176.300 0.010 0.000 1.131 59 R CA 1.457 57.560 56.100 0.005 0.000 0.955 59 R CB -0.245 30.058 30.300 0.006 0.000 0.851 59 R HN 0.407 nan 8.270 nan 0.000 0.432 60 E N -0.179 120.030 120.200 0.014 0.000 2.038 60 E HA -0.222 4.128 4.350 0.000 0.000 0.195 60 E C 2.341 178.955 176.600 0.023 0.000 1.000 60 E CA 1.452 57.865 56.400 0.022 0.000 0.803 60 E CB 0.006 29.717 29.700 0.019 0.000 0.750 60 E HN 0.056 nan 8.360 nan 0.000 0.448 61 R N 0.651 121.161 120.500 0.016 0.000 2.094 61 R HA -0.158 4.182 4.340 0.000 0.000 0.239 61 R C 2.187 178.494 176.300 0.011 0.000 1.137 61 R CA 1.532 57.641 56.100 0.015 0.000 0.943 61 R CB -1.600 28.706 30.300 0.010 0.000 0.850 61 R HN 0.437 nan 8.270 nan 0.000 0.433 62 N N 0.108 118.810 118.700 0.004 0.000 2.069 62 N HA -0.132 4.608 4.740 0.000 0.000 0.191 62 N C 1.877 177.376 175.510 -0.018 0.000 1.031 62 N CA 2.055 55.100 53.050 -0.008 0.000 0.852 62 N CB -0.147 38.334 38.487 -0.012 0.000 1.018 62 N HN 0.354 nan 8.380 nan 0.000 0.423 63 I N 0.926 121.492 120.570 -0.006 0.000 2.226 63 I HA -0.179 3.991 4.170 0.000 0.000 0.245 63 I C 1.594 177.736 176.117 0.042 0.000 1.100 63 I CA 0.550 61.843 61.300 -0.012 0.000 1.374 63 I CB -0.469 37.556 38.000 0.042 0.000 1.057 63 I HN 0.147 nan 8.210 nan 0.000 0.413 67 H N 1.149 120.221 119.070 0.003 0.000 2.353 67 H HA 0.020 4.576 4.556 0.000 0.000 0.300 67 H C 2.194 177.524 175.328 0.003 0.000 1.090 67 H CA 2.021 58.072 56.048 0.003 0.000 1.327 67 H CB 0.129 29.893 29.762 0.004 0.000 1.383 67 H HN 0.028 nan 8.280 nan 0.000 0.508 68 R N 0.362 120.935 120.500 0.122 0.000 2.081 68 R HA -0.141 4.199 4.340 0.000 0.000 0.235 68 R C 2.034 178.360 176.300 0.044 0.000 1.131 68 R CA 1.222 57.363 56.100 0.068 0.000 0.960 68 R CB -0.221 30.109 30.300 0.049 0.000 0.856 68 R HN 0.236 nan 8.270 nan 0.000 0.436 69 L N 0.217 121.457 121.223 0.030 0.000 2.109 69 L HA -0.062 4.278 4.340 0.000 0.000 0.207 69 L C 2.219 179.100 176.870 0.019 0.000 1.086 69 L CA 1.792 56.642 54.840 0.017 0.000 0.760 69 L CB -0.624 41.437 42.059 0.003 0.000 0.910 69 L HN 0.078 nan 8.230 nan 0.000 0.437 70 S N -1.093 114.622 115.700 0.025 0.000 2.355 70 S HA -0.229 4.241 4.470 0.000 0.000 0.222 70 S C 1.933 176.556 174.600 0.038 0.000 1.031 70 S CA 1.533 59.751 58.200 0.030 0.000 0.993 70 S CB -0.131 63.096 63.200 0.043 0.000 0.859 70 S HN 0.644 nan 8.310 nan 0.000 0.453 71 Q N 0.005 119.835 119.800 0.050 0.000 2.096 71 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 71 Q C 0.979 176.993 176.000 0.024 0.000 0.982 71 Q CA 0.753 56.578 55.803 0.037 0.000 0.850 71 Q CB -0.291 28.470 28.738 0.039 0.000 0.901 71 Q HN 0.411 nan 8.270 nan 0.000 0.422 75 V N 2.001 121.916 119.914 0.001 0.000 2.343 75 V HA -0.167 3.953 4.120 0.000 0.000 0.247 75 V C 2.614 178.698 176.094 -0.015 0.000 1.051 75 V CA 2.475 64.770 62.300 -0.008 0.000 1.036 75 V CB -0.682 31.140 31.823 -0.002 0.000 0.654 75 V HN 0.344 nan 8.190 nan 0.000 0.451 76 A N -0.178 122.644 122.820 0.003 0.000 1.902 76 A HA -0.243 4.077 4.320 0.000 0.000 0.217 76 A C 2.425 180.008 177.584 -0.001 0.000 1.181 76 A CA 1.982 54.030 52.037 0.018 0.000 0.623 76 A CB -0.553 18.470 19.000 0.038 0.000 0.818 76 A HN 0.470 nan 8.150 nan 0.000 0.443 77 R N -0.530 119.964 120.500 -0.009 0.000 2.075 77 R HA -0.178 4.163 4.340 0.000 0.000 0.232 77 R C 2.146 178.409 176.300 -0.061 0.000 1.126 77 R CA 1.810 57.898 56.100 -0.021 0.000 0.963 77 R CB -0.169 30.123 30.300 -0.013 0.000 0.858 77 R HN 0.543 nan 8.270 nan 0.000 0.435 78 E N 0.674 120.830 120.200 -0.073 0.000 2.072 78 E HA -0.141 4.209 4.350 0.000 0.000 0.190 78 E C 1.503 177.973 176.600 -0.216 0.000 0.982 78 E CA 1.574 57.908 56.400 -0.110 0.000 0.803 78 E CB -0.169 29.492 29.700 -0.065 0.000 0.755 78 E HN 0.276 nan 8.360 nan 0.000 0.453 79 N N 1.162 119.719 118.700 -0.239 0.000 2.149 79 N HA -0.141 4.599 4.740 0.000 0.000 0.188 79 N C 1.168 176.217 175.510 -0.769 0.000 1.019 79 N CA 1.419 54.161 53.050 -0.512 0.000 0.857 79 N CB -0.394 37.853 38.487 -0.400 0.000 0.997 79 N HN 0.270 nan 8.380 nan 0.000 0.426 80 D N 0.272 120.512 120.400 -0.267 0.000 2.117 80 D HA -0.115 4.526 4.640 0.000 0.000 0.197 80 D C 1.991 178.249 176.300 -0.069 0.000 0.987 80 D CA 0.644 54.654 54.000 0.017 0.000 0.829 80 D CB -0.075 40.778 40.800 0.087 0.000 0.961 80 D HN 0.274 nan 8.370 nan 0.000 0.460 81 R N 0.298 120.697 120.500 -0.168 0.000 2.066 81 R HA -0.038 4.302 4.340 0.000 0.000 0.232 81 R C 2.487 178.586 176.300 -0.335 0.000 1.131 81 R CA 0.677 56.659 56.100 -0.196 0.000 0.955 81 R CB -0.224 29.969 30.300 -0.178 0.000 0.851 81 R HN 0.174 nan 8.270 nan 0.000 0.432 82 L N -0.109 120.813 121.223 -0.502 0.000 2.093 82 L HA -0.168 4.172 4.340 0.000 0.000 0.208 82 L C 2.252 178.715 176.870 -0.678 0.000 1.085 82 L CA 1.018 55.377 54.840 -0.803 0.000 0.755 82 L CB -0.498 40.822 42.059 -1.230 0.000 0.904 82 L HN 0.142 nan 8.230 nan 0.000 0.435 83 F N 0.736 120.512 119.950 -0.289 0.000 2.091 83 F HA -0.285 4.242 4.527 0.000 0.000 0.299 83 F C 2.409 178.205 175.800 -0.006 0.000 1.103 83 F CA 1.756 59.794 58.000 0.063 0.000 1.228 83 F CB -0.976 38.103 39.000 0.132 0.000 0.984 83 F HN 0.192 nan 8.300 nan 0.000 0.477 84 D N -0.050 120.412 120.400 0.104 0.000 2.117 84 D HA -0.154 4.486 4.640 0.000 0.000 0.197 84 D C 2.064 178.316 176.300 -0.079 0.000 0.987 84 D CA 1.322 55.331 54.000 0.015 0.000 0.829 84 D CB 0.068 40.852 40.800 -0.028 0.000 0.961 84 D HN -0.105 nan 8.370 nan 0.000 0.460 85 K N -0.127 120.107 120.400 -0.277 0.000 2.057 85 K HA -0.038 4.282 4.320 0.000 0.000 0.206 85 K C 2.265 178.747 176.600 -0.197 0.000 1.050 85 K CA 1.099 57.109 56.287 -0.462 0.000 0.935 85 K CB -1.007 30.773 32.500 -1.200 0.000 0.715 85 K HN 0.237 nan 8.250 nan 0.000 0.439 86 T N 1.215 115.773 114.554 0.005 0.000 2.652 86 T HA -0.157 4.193 4.350 0.000 0.000 0.267 86 T C 2.024 176.882 174.700 0.264 0.000 1.039 86 T CA 1.450 63.779 62.100 0.382 0.000 1.153 86 T CB -0.175 69.040 68.868 0.578 0.000 0.863 86 T HN 0.251 nan 8.240 nan 0.000 0.428 87 R N 0.697 121.332 120.500 0.225 0.000 2.134 87 R HA -0.152 4.189 4.340 0.000 0.000 0.248 87 R C 2.660 179.023 176.300 0.105 0.000 1.143 87 R CA 1.758 57.959 56.100 0.167 0.000 0.957 87 R CB -0.113 30.262 30.300 0.126 0.000 0.867 87 R HN 0.347 nan 8.270 nan 0.000 0.441 88 R N -0.314 120.227 120.500 0.070 0.000 2.092 88 R HA -0.120 4.220 4.340 0.000 0.000 0.231 88 R C 2.253 178.590 176.300 0.061 0.000 1.119 88 R CA 1.072 57.199 56.100 0.045 0.000 0.970 88 R CB -0.374 29.933 30.300 0.011 0.000 0.864 88 R HN 0.178 nan 8.270 nan 0.000 0.440 89 L N 0.688 121.972 121.223 0.102 0.000 2.027 89 L HA -0.119 4.221 4.340 0.000 0.000 0.206 89 L C 2.043 178.944 176.870 0.051 0.000 1.074 89 L CA 1.543 56.449 54.840 0.110 0.000 0.745 89 L CB -0.450 41.737 42.059 0.214 0.000 0.898 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 V N -0.061 119.879 119.914 0.043 0.000 2.252 90 V HA -0.358 3.762 4.120 0.000 0.000 0.249 90 V C 2.617 178.716 176.094 0.007 0.000 1.056 90 V CA 2.316 64.609 62.300 -0.012 0.000 1.022 90 V CB -0.647 31.178 31.823 0.002 0.000 0.641 90 V HN 0.454 nan 8.190 nan 0.000 0.445 91 L N -0.393 120.849 121.223 0.031 0.000 2.017 91 L HA -0.185 4.155 4.340 0.000 0.000 0.208 91 L C 2.448 179.331 176.870 0.021 0.000 1.073 91 L CA 1.723 56.579 54.840 0.026 0.000 0.745 91 L CB -0.969 41.108 42.059 0.031 0.000 0.894 91 L HN 0.330 nan 8.230 nan 0.000 0.432 92 D N 0.396 120.810 120.400 0.023 0.000 2.133 92 D HA -0.196 4.444 4.640 0.000 0.000 0.195 92 D C 2.379 178.687 176.300 0.013 0.000 0.997 92 D CA 1.301 55.312 54.000 0.019 0.000 0.840 92 D CB -0.231 40.583 40.800 0.023 0.000 0.947 92 D HN 0.282 nan 8.370 nan 0.000 0.452 93 L N 0.179 121.407 121.223 0.008 0.000 2.056 93 L HA -0.118 4.222 4.340 0.000 0.000 0.207 93 L C 2.556 179.440 176.870 0.025 0.000 1.078 93 L CA 0.601 55.443 54.840 0.004 0.000 0.749 93 L CB -0.314 41.732 42.059 -0.021 0.000 0.901 93 L HN 0.047 nan 8.230 nan 0.000 0.433 94 L N -0.557 120.674 121.223 0.013 0.000 2.131 94 L HA -0.209 4.131 4.340 0.000 0.000 0.210 94 L C 1.638 178.530 176.870 0.038 0.000 1.092 94 L CA 0.918 55.769 54.840 0.018 0.000 0.759 94 L CB -0.546 41.516 42.059 0.005 0.000 0.903 94 L HN 0.293 nan 8.230 nan 0.000 0.435 95 D N 0.317 120.738 120.400 0.035 0.000 2.349 95 D HA 0.106 4.746 4.640 0.000 0.000 0.215 95 D C 1.020 177.350 176.300 0.050 0.000 1.016 95 D CA 0.251 54.274 54.000 0.038 0.000 0.870 95 D CB 0.091 40.906 40.800 0.024 0.000 0.917 95 D HN 0.169 nan 8.370 nan 0.000 0.524 96 A N 0.765 123.618 122.820 0.055 0.000 2.567 96 A HA 0.178 4.498 4.320 0.000 0.000 0.240 96 A C 1.405 179.050 177.584 0.101 0.000 1.053 96 A CA 0.510 52.564 52.037 0.029 0.000 0.755 96 A CB 0.133 19.121 19.000 -0.020 0.000 0.978 96 A HN 0.211 nan 8.150 nan 0.000 0.507 97 T N -1.005 113.560 114.554 0.019 0.000 3.069 97 T HA 0.411 4.761 4.350 0.000 0.000 0.252 97 T C 0.459 175.164 174.700 0.009 0.000 1.053 97 T CA 0.464 62.612 62.100 0.079 0.000 0.964 97 T CB -0.612 68.279 68.868 0.038 0.000 1.005 97 T HN 1.534 nan 8.240 nan 0.000 0.532 98 S N -0.404 115.075 115.700 -0.368 0.000 2.636 98 S HA 0.548 5.018 4.470 0.000 0.000 0.268 98 S C 0.216 174.123 174.600 -1.154 0.000 1.159 98 S CA -0.877 56.937 58.200 -0.644 0.000 0.815 98 S CB 1.213 64.264 63.200 -0.249 0.000 1.130 98 S HN -0.018 nan 8.310 nan 0.000 0.471 99 L N 1.249 121.955 121.223 -0.861 0.000 2.056 99 L HA 0.155 4.496 4.340 0.000 0.000 0.207 99 L C 2.541 179.220 176.870 -0.318 0.000 1.078 99 L CA 2.468 56.978 54.840 -0.550 0.000 0.749 99 L CB -0.959 40.980 42.059 -0.199 0.000 0.901 99 L HN 0.987 nan 8.230 nan 0.000 0.433 100 E N -0.250 119.811 120.200 -0.231 0.000 2.058 100 E HA -0.279 4.071 4.350 0.000 0.000 0.194 100 E C 1.943 178.452 176.600 -0.153 0.000 0.997 100 E CA 1.669 57.980 56.400 -0.148 0.000 0.801 100 E CB -0.430 29.208 29.700 -0.103 0.000 0.746 100 E HN 0.541 nan 8.360 nan 0.000 0.450 101 D N -0.789 119.494 120.400 -0.194 0.000 2.144 101 D HA -0.117 4.523 4.640 0.000 0.000 0.199 101 D C 1.908 178.117 176.300 -0.151 0.000 0.984 101 D CA 1.166 55.073 54.000 -0.155 0.000 0.834 101 D CB -0.076 40.626 40.800 -0.163 0.000 0.955 101 D HN 0.142 nan 8.370 nan 0.000 0.465 102 V N 0.624 120.402 119.914 -0.226 0.000 2.237 102 V HA -0.252 3.868 4.120 0.000 0.000 0.245 102 V C 2.816 178.848 176.094 -0.104 0.000 1.046 102 V CA 2.032 64.237 62.300 -0.159 0.000 1.007 102 V CB -0.832 30.879 31.823 -0.187 0.000 0.638 102 V HN 0.294 nan 8.190 nan 0.000 0.445 103 V N -1.794 118.055 119.914 -0.109 0.000 2.343 103 V HA -0.209 3.911 4.120 0.000 0.000 0.247 103 V C 2.451 178.509 176.094 -0.059 0.000 1.051 103 V CA 2.472 64.724 62.300 -0.079 0.000 1.036 103 V CB -1.044 30.732 31.823 -0.078 0.000 0.654 103 V HN 0.498 nan 8.190 nan 0.000 0.451 104 S N 0.344 116.009 115.700 -0.058 0.000 2.368 104 S HA -0.204 4.266 4.470 0.000 0.000 0.225 104 S C 2.022 176.613 174.600 -0.015 0.000 1.030 104 S CA 2.351 60.532 58.200 -0.033 0.000 0.999 104 S CB -0.813 62.365 63.200 -0.037 0.000 0.844 104 S HN 0.794 nan 8.310 nan 0.000 0.459 105 T N 1.665 116.205 114.554 -0.025 0.000 2.737 105 T HA -0.041 4.309 4.350 0.000 0.000 0.265 105 T C 1.863 176.569 174.700 0.009 0.000 1.038 105 T CA 1.490 63.589 62.100 -0.003 0.000 1.144 105 T CB -0.568 68.292 68.868 -0.013 0.000 0.866 105 T HN 0.262 nan 8.240 nan 0.000 0.434 106 V N 1.446 121.350 119.914 -0.016 0.000 2.255 106 V HA -0.216 3.904 4.120 0.000 0.000 0.247 106 V C 2.540 178.618 176.094 -0.027 0.000 1.051 106 V CA 2.096 64.379 62.300 -0.027 0.000 1.018 106 V CB -0.562 31.228 31.823 -0.055 0.000 0.641 106 V HN 0.552 nan 8.190 nan 0.000 0.445 107 E N -0.147 120.036 120.200 -0.029 0.000 2.047 107 E HA -0.286 4.064 4.350 0.000 0.000 0.191 107 E C 1.984 178.567 176.600 -0.029 0.000 0.987 107 E CA 1.591 57.970 56.400 -0.036 0.000 0.799 107 E CB -0.159 29.523 29.700 -0.030 0.000 0.752 107 E HN 0.681 nan 8.360 nan 0.000 0.449 108 D N -0.257 120.162 120.400 0.033 0.000 2.104 108 D HA -0.172 4.468 4.640 0.000 0.000 0.194 108 D C 2.025 178.395 176.300 0.118 0.000 0.994 108 D CA 1.599 55.678 54.000 0.131 0.000 0.830 108 D CB -0.267 40.621 40.800 0.147 0.000 0.959 108 D HN 0.093 nan 8.370 nan 0.000 0.452 109 S N -1.041 114.722 115.700 0.106 0.000 2.348 109 S HA -0.105 4.366 4.470 0.000 0.000 0.221 109 S C 2.168 176.923 174.600 0.260 0.000 1.033 109 S CA 1.058 59.367 58.200 0.183 0.000 1.010 109 S CB -0.529 62.800 63.200 0.215 0.000 0.891 109 S HN 0.349 nan 8.310 nan 0.000 0.442 110 L N 0.701 121.989 121.223 0.107 0.000 2.079 110 L HA -0.098 4.242 4.340 0.000 0.000 0.210 110 L C 2.990 179.862 176.870 0.002 0.000 1.081 110 L CA 1.438 56.280 54.840 0.002 0.000 0.752 110 L CB -0.436 41.527 42.059 -0.160 0.000 0.896 110 L HN 0.309 nan 8.230 nan 0.000 0.433 111 R N -1.185 119.225 120.500 -0.149 0.000 2.093 111 R HA -0.071 4.269 4.340 0.000 0.000 0.224 111 R C 1.740 177.814 176.300 -0.377 0.000 1.101 111 R CA 1.264 57.137 56.100 -0.378 0.000 0.979 111 R CB -0.074 29.763 30.300 -0.771 0.000 0.877 111 R HN 0.516 nan 8.270 nan 0.000 0.441 112 H N -1.322 117.777 119.070 0.050 0.000 3.058 112 H HA 0.185 4.741 4.556 0.000 0.000 0.258 112 H C 1.388 176.726 175.328 0.018 0.000 1.015 112 H CA -0.185 55.875 56.048 0.021 0.000 1.210 112 H CB 0.833 30.599 29.762 0.007 0.000 1.481 112 H HN -0.005 nan 8.280 nan 0.000 0.492 113 E N 0.333 120.611 120.200 0.130 0.000 2.094 113 E HA 0.033 4.383 4.350 0.000 0.000 0.193 113 E C 1.283 177.852 176.600 -0.052 0.000 0.950 113 E CA 0.493 56.906 56.400 0.020 0.000 0.842 113 E CB -0.127 29.570 29.700 -0.006 0.000 0.816 113 E HN 0.309 nan 8.360 nan 0.000 0.465 114 F N 0.852 120.778 119.950 -0.041 0.000 2.325 114 F HA -0.030 4.497 4.527 0.000 0.000 0.299 114 F C 0.982 176.752 175.800 -0.051 0.000 1.090 114 F CA 0.813 58.778 58.000 -0.058 0.000 1.392 114 F CB -0.001 38.968 39.000 -0.051 0.000 1.053 114 F HN -0.016 nan 8.300 nan 0.000 0.521 115 Q N -0.260 119.612 119.800 0.121 0.000 2.488 115 Q HA -0.139 4.201 4.340 0.000 0.000 0.279 115 Q C -1.084 174.921 176.000 0.008 0.000 1.174 115 Q CA 0.052 55.876 55.803 0.034 0.000 0.888 115 Q CB -1.627 27.122 28.738 0.018 0.000 1.254 115 Q HN 0.097 nan 8.270 nan 0.000 0.475 116 V N 1.175 121.097 119.914 0.013 0.000 2.530 116 V HA 0.171 4.291 4.120 0.000 0.000 0.282 116 V C -1.187 174.849 176.094 -0.097 0.000 1.048 116 V CA -0.488 61.803 62.300 -0.015 0.000 0.997 116 V CB 1.116 32.949 31.823 0.017 0.000 0.987 116 V HN 0.239 nan 8.190 nan 0.000 0.477 117 P HA 0.029 nan 4.420 nan 0.000 0.222 117 P C -0.513 176.446 177.300 -0.568 0.000 1.153 117 P CA 0.906 63.791 63.100 -0.358 0.000 0.798 117 P CB 0.165 31.630 31.700 -0.392 0.000 0.796 118 Y N -1.204 119.029 120.300 -0.110 0.000 2.361 118 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 118 Y C -0.345 175.613 175.900 0.097 0.000 0.965 118 Y CA -1.098 56.945 58.100 -0.096 0.000 1.091 118 Y CB 2.083 40.273 38.460 -0.449 0.000 1.182 118 Y HN -0.431 nan 8.280 nan 0.000 0.450 119 V N 2.276 122.385 119.914 0.325 0.000 2.638 119 V HA 0.582 4.703 4.120 0.000 0.000 0.306 119 V C -0.817 175.396 176.094 0.197 0.000 1.052 119 V CA -0.697 61.745 62.300 0.237 0.000 0.885 119 V CB 2.138 33.989 31.823 0.046 0.000 0.999 119 V HN 0.709 nan 8.190 nan 0.000 0.424 120 S N 4.391 120.129 115.700 0.063 0.000 2.647 120 S HA 0.803 5.273 4.470 0.000 0.000 0.300 120 S C -1.501 173.023 174.600 -0.127 0.000 1.129 120 S CA -0.424 57.690 58.200 -0.144 0.000 1.029 120 S CB 1.214 64.115 63.200 -0.498 0.000 1.007 120 S HN 0.646 nan 8.310 nan 0.000 0.484 121 L N 6.803 127.953 121.223 -0.121 0.000 2.406 121 L HA 0.699 5.039 4.340 0.000 0.000 0.270 121 L C -1.644 175.146 176.870 -0.133 0.000 0.982 121 L CA -0.253 54.516 54.840 -0.118 0.000 0.843 121 L CB 1.178 43.182 42.059 -0.092 0.000 1.225 121 L HN 0.693 nan 8.230 nan 0.000 0.412 122 I N 5.823 126.300 120.570 -0.155 0.000 2.466 122 I HA 0.404 4.574 4.170 0.000 0.000 0.289 122 I C -0.719 175.260 176.117 -0.230 0.000 1.026 122 I CA -0.635 60.584 61.300 -0.135 0.000 1.078 122 I CB 1.868 39.821 38.000 -0.079 0.000 1.249 122 I HN 0.414 nan 8.210 nan 0.000 0.429 123 L N 5.244 126.375 121.223 -0.152 0.000 2.343 123 L HA 0.508 4.848 4.340 0.000 0.000 0.275 123 L C -0.881 175.989 176.870 -0.000 0.000 1.056 123 L CA -0.680 54.045 54.840 -0.192 0.000 0.804 123 L CB 1.098 43.117 42.059 -0.068 0.000 1.203 123 L HN 0.341 nan 8.230 nan 0.000 0.440 124 F N 1.168 121.154 119.950 0.060 0.000 2.408 124 F HA 0.531 5.058 4.527 0.000 0.000 0.344 124 F C 0.480 176.316 175.800 0.061 0.000 1.112 124 F CA -0.841 57.193 58.000 0.057 0.000 1.096 124 F CB 1.459 40.489 39.000 0.050 0.000 1.129 124 F HN 0.284 nan 8.300 nan 0.000 0.486 125 S N 2.131 117.980 115.700 0.249 0.000 2.584 125 S HA 0.288 4.758 4.470 0.000 0.000 0.280 125 S C 0.050 174.716 174.600 0.110 0.000 1.162 125 S CA -0.742 57.549 58.200 0.151 0.000 0.951 125 S CB 0.872 64.142 63.200 0.117 0.000 1.108 125 S HN 0.516 nan 8.310 nan 0.000 0.464 126 D N 3.396 123.847 120.400 0.085 0.000 2.084 126 D HA 0.057 4.697 4.640 0.000 0.000 0.196 126 D C 1.459 177.791 176.300 0.052 0.000 0.985 126 D CA 1.759 55.795 54.000 0.060 0.000 0.826 126 D CB -0.362 40.467 40.800 0.047 0.000 0.978 126 D HN 0.751 nan 8.370 nan 0.000 0.456 127 S N 0.699 116.430 115.700 0.052 0.000 4.120 127 S HA 0.283 4.753 4.470 0.000 0.000 0.196 127 S C 0.204 174.833 174.600 0.047 0.000 1.447 127 S CA -0.346 57.880 58.200 0.044 0.000 0.939 127 S CB -0.343 62.880 63.200 0.039 0.000 1.496 127 S HN -0.137 nan 8.310 nan 0.000 0.460 128 S N 1.664 117.393 115.700 0.049 0.000 2.457 128 S HA 0.459 4.929 4.470 0.000 0.000 0.294 128 S C 0.142 174.763 174.600 0.035 0.000 1.201 128 S CA 0.164 58.393 58.200 0.049 0.000 1.112 128 S CB 0.091 63.323 63.200 0.054 0.000 1.018 128 S HN 1.100 nan 8.310 nan 0.000 0.511 129 V N 0.921 120.853 119.914 0.031 0.000 2.488 129 V HA 0.888 5.009 4.120 0.000 0.000 0.293 129 V C -0.096 176.008 176.094 0.015 0.000 1.027 129 V CA -0.165 62.148 62.300 0.021 0.000 0.862 129 V CB 1.187 33.022 31.823 0.021 0.000 1.008 129 V HN 0.950 nan 8.190 nan 0.000 0.428 130 S N 2.366 118.070 115.700 0.008 0.000 2.611 130 S HA 0.669 5.139 4.470 0.000 0.000 0.270 130 S C 0.410 175.005 174.600 -0.008 0.000 1.131 130 S CA 0.356 58.555 58.200 -0.002 0.000 0.826 130 S CB 1.052 64.250 63.200 -0.003 0.000 1.095 130 S HN 1.280 nan 8.310 nan 0.000 0.461 131 V N 1.404 121.309 119.914 -0.015 0.000 2.255 131 V HA 0.166 4.286 4.120 0.000 0.000 0.243 131 V C 1.969 178.051 176.094 -0.020 0.000 1.038 131 V CA 2.118 64.407 62.300 -0.017 0.000 1.008 131 V CB -0.929 30.881 31.823 -0.021 0.000 0.645 131 V HN 1.090 nan 8.190 nan 0.000 0.449 132 G N -0.487 108.296 108.800 -0.027 0.000 2.653 132 G HA2 0.229 4.190 3.960 0.000 0.000 0.265 132 G HA3 0.229 4.190 3.960 0.000 0.000 0.265 132 G C -0.089 174.791 174.900 -0.033 0.000 1.237 132 G CA -0.520 44.559 45.100 -0.034 0.000 0.946 132 G HN 0.310 nan 8.290 nan 0.000 0.522 133 R N -0.471 120.000 120.500 -0.048 0.000 2.491 133 R HA 0.370 4.711 4.340 0.000 0.000 0.283 133 R C -0.367 175.916 176.300 -0.029 0.000 1.072 133 R CA 0.241 56.309 56.100 -0.053 0.000 1.048 133 R CB 0.978 31.219 30.300 -0.099 0.000 0.983 133 R HN 0.358 nan 8.270 nan 0.000 0.450 134 S N 2.533 118.234 115.700 0.002 0.000 2.668 134 S HA 0.442 4.912 4.470 0.000 0.000 0.277 134 S C -0.874 173.778 174.600 0.087 0.000 1.170 134 S CA -0.771 57.461 58.200 0.054 0.000 0.994 134 S CB 1.022 64.249 63.200 0.046 0.000 1.051 134 S HN 0.406 nan 8.310 nan 0.000 0.484 135 V N 2.308 122.325 119.914 0.172 0.000 3.074 135 V HA 0.914 5.034 4.120 0.000 0.000 0.314 135 V C 0.125 176.329 176.094 0.182 0.000 1.117 135 V CA -0.831 61.574 62.300 0.174 0.000 1.014 135 V CB 1.459 33.422 31.823 0.234 0.000 1.057 135 V HN 0.988 nan 8.190 nan 0.000 0.438 136 S N 0.603 116.362 115.700 0.099 0.000 2.580 136 S HA 0.226 4.696 4.470 0.000 0.000 0.274 136 S C 1.402 175.954 174.600 -0.080 0.000 1.329 136 S CA 0.427 58.656 58.200 0.049 0.000 1.036 136 S CB 1.146 64.365 63.200 0.031 0.000 0.919 136 S HN 1.560 nan 8.310 nan 0.000 0.515 137 S N 2.679 118.307 115.700 -0.120 0.000 2.380 137 S HA -0.211 4.259 4.470 0.000 0.000 0.229 137 S C 2.091 176.603 174.600 -0.148 0.000 1.043 137 S CA 1.611 59.611 58.200 -0.333 0.000 1.038 137 S CB -1.202 61.959 63.200 -0.065 0.000 0.872 137 S HN 1.045 nan 8.310 nan 0.000 0.456 138 A N 0.972 123.766 122.820 -0.044 0.000 1.883 138 A HA -0.173 4.148 4.320 0.000 0.000 0.217 138 A C 2.125 179.674 177.584 -0.059 0.000 1.186 138 A CA 1.963 53.987 52.037 -0.021 0.000 0.624 138 A CB -1.015 17.970 19.000 -0.024 0.000 0.822 138 A HN 0.796 nan 8.150 nan 0.000 0.444 139 E N -0.299 119.860 120.200 -0.069 0.000 2.106 139 E HA -0.093 4.257 4.350 0.000 0.000 0.192 139 E C 2.121 178.609 176.600 -0.187 0.000 0.984 139 E CA 0.938 57.301 56.400 -0.060 0.000 0.806 139 E CB -0.245 29.478 29.700 0.039 0.000 0.750 139 E HN 0.546 nan 8.360 nan 0.000 0.458 140 A N 0.462 123.108 122.820 -0.290 0.000 1.858 140 A HA -0.205 4.115 4.320 0.000 0.000 0.216 140 A C 1.786 179.018 177.584 -0.586 0.000 1.190 140 A CA 1.868 53.596 52.037 -0.515 0.000 0.617 140 A CB -0.995 17.452 19.000 -0.923 0.000 0.827 140 A HN 0.391 nan 8.150 nan 0.000 0.443 141 H N -0.549 118.303 119.070 -0.364 0.000 2.421 141 H HA -0.108 4.448 4.556 0.000 0.000 0.298 141 H C 2.279 177.476 175.328 -0.218 0.000 1.087 141 H CA 1.726 57.623 56.048 -0.251 0.000 1.330 141 H CB -0.071 29.574 29.762 -0.194 0.000 1.388 141 H HN 0.609 nan 8.280 nan 0.000 0.526 142 Q N -0.310 119.422 119.800 -0.114 0.000 2.135 142 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 142 Q C 2.383 178.281 176.000 -0.170 0.000 0.981 142 Q CA 1.282 57.013 55.803 -0.121 0.000 0.856 142 Q CB 0.016 28.691 28.738 -0.106 0.000 0.902 142 Q HN 0.557 nan 8.270 nan 0.000 0.425 143 A N 0.551 123.165 122.820 -0.345 0.000 1.911 143 A HA 0.042 4.362 4.320 0.000 0.000 0.212 143 A C 1.598 179.027 177.584 -0.257 0.000 1.189 143 A CA 0.936 52.746 52.037 -0.379 0.000 0.639 143 A CB 0.204 18.601 19.000 -1.004 0.000 0.839 143 A HN 0.433 nan 8.150 nan 0.000 0.449 144 I N -4.733 115.631 120.570 -0.343 0.000 3.578 144 I HA 0.466 4.636 4.170 0.000 0.000 0.321 144 I C 1.204 177.253 176.117 -0.113 0.000 1.510 144 I CA 0.244 61.438 61.300 -0.177 0.000 1.002 144 I CB 0.138 38.051 38.000 -0.144 0.000 1.427 144 I HN -0.015 nan 8.210 nan 0.000 0.575 145 G N 1.556 110.303 108.800 -0.088 0.000 2.442 145 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 145 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 145 G C 1.444 176.398 174.900 0.091 0.000 1.141 145 G CA 0.994 46.130 45.100 0.060 0.000 0.763 145 G HN 0.572 nan 8.290 nan 0.000 0.554 146 G N 0.804 109.629 108.800 0.043 0.000 2.442 146 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 146 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 146 G C 1.750 176.674 174.900 0.040 0.000 1.141 146 G CA 0.809 45.932 45.100 0.039 0.000 0.763 146 G HN 0.452 nan 8.290 nan 0.000 0.554 147 L N -0.259 120.982 121.223 0.030 0.000 2.179 147 L HA 0.167 4.507 4.340 0.000 0.000 0.208 147 L C 2.781 179.683 176.870 0.052 0.000 1.096 147 L CA 0.109 54.971 54.840 0.036 0.000 0.779 147 L CB -0.298 41.777 42.059 0.028 0.000 0.922 147 L HN 0.163 nan 8.230 nan 0.000 0.443 148 L N -0.753 120.500 121.223 0.050 0.000 2.093 148 L HA -0.144 4.196 4.340 0.000 0.000 0.208 148 L C 2.390 179.331 176.870 0.119 0.000 1.085 148 L CA 0.937 55.823 54.840 0.077 0.000 0.755 148 L CB -0.458 41.584 42.059 -0.029 0.000 0.904 148 L HN 0.162 nan 8.230 nan 0.000 0.435 149 S N -0.308 115.464 115.700 0.121 0.000 2.603 149 S HA 0.066 4.536 4.470 0.000 0.000 0.229 149 S C 1.398 176.039 174.600 0.068 0.000 0.972 149 S CA 0.839 59.097 58.200 0.098 0.000 0.935 149 S CB 0.053 63.297 63.200 0.074 0.000 0.769 149 S HN 0.704 nan 8.310 nan 0.000 0.536 150 G N 0.643 109.483 108.800 0.066 0.000 2.163 150 G HA2 -0.121 3.839 3.960 0.000 0.000 0.213 150 G HA3 -0.121 3.839 3.960 0.000 0.000 0.213 150 G C 0.263 175.191 174.900 0.047 0.000 0.991 150 G CA -0.433 44.700 45.100 0.056 0.000 0.653 150 G HN 0.777 nan 8.290 nan 0.000 0.518 151 G N -0.272 108.554 108.800 0.044 0.000 2.606 151 G HA2 0.712 4.672 3.960 0.000 0.000 0.252 151 G HA3 0.712 4.672 3.960 0.000 0.000 0.252 151 G C 0.018 174.940 174.900 0.036 0.000 1.206 151 G CA 0.905 46.026 45.100 0.035 0.000 0.861 151 G HN 1.316 nan 8.290 nan 0.000 0.561 152 K N -0.086 120.332 120.400 0.030 0.000 2.207 152 K HA 0.757 5.077 4.320 0.000 0.000 0.255 152 K C 0.555 177.165 176.600 0.017 0.000 0.941 152 K CA -0.173 56.133 56.287 0.031 0.000 0.825 152 K CB 1.088 33.610 32.500 0.036 0.000 1.119 152 K HN 1.222 nan 8.250 nan 0.000 0.430 153 T N -1.861 112.698 114.554 0.008 0.000 2.849 153 T HA 0.473 4.823 4.350 0.000 0.000 0.284 153 T C 0.028 174.699 174.700 -0.048 0.000 1.004 153 T CA -0.511 61.575 62.100 -0.023 0.000 1.021 153 T CB 1.123 69.966 68.868 -0.040 0.000 1.013 153 T HN 0.354 nan 8.240 nan 0.000 0.527 154 V N 2.451 122.322 119.914 -0.071 0.000 2.334 154 V HA 0.235 4.355 4.120 0.000 0.000 0.267 154 V C 0.556 176.534 176.094 -0.193 0.000 1.040 154 V CA -0.580 61.668 62.300 -0.086 0.000 0.866 154 V CB -0.552 31.241 31.823 -0.050 0.000 1.019 154 V HN 1.315 nan 8.190 nan 0.000 0.468 155 C N 3.973 123.084 119.300 -0.314 0.000 4.454 155 C HA -0.156 4.304 4.460 0.000 0.000 0.298 155 C C 1.737 176.023 174.990 -1.172 0.000 1.384 155 C CA 0.430 58.988 59.018 -0.767 0.000 2.002 155 C CB -2.203 25.334 27.740 -0.338 0.000 1.249 155 C HN 1.755 nan 8.230 nan 0.000 0.783 156 G N -1.088 107.183 108.800 -0.883 0.000 2.187 156 G HA2 -0.196 3.764 3.960 0.000 0.000 0.261 156 G HA3 -0.196 3.764 3.960 0.000 0.000 0.261 156 G C -0.013 174.747 174.900 -0.234 0.000 1.000 156 G CA 0.430 45.256 45.100 -0.455 0.000 0.718 156 G HN 1.370 nan 8.290 nan 0.000 0.519 157 V N 1.573 121.354 119.914 -0.222 0.000 2.348 157 V HA 0.518 4.638 4.120 0.000 0.000 0.270 157 V C 0.873 176.916 176.094 -0.085 0.000 1.037 157 V CA -0.494 61.728 62.300 -0.130 0.000 0.872 157 V CB 1.198 32.950 31.823 -0.119 0.000 1.002 157 V HN 0.332 nan 8.190 nan 0.000 0.464 158 L N 5.410 126.597 121.223 -0.060 0.000 2.399 158 L HA 0.594 4.934 4.340 0.000 0.000 0.265 158 L C 0.474 177.295 176.870 -0.082 0.000 1.089 158 L CA -0.768 54.037 54.840 -0.058 0.000 0.802 158 L CB 1.080 43.131 42.059 -0.013 0.000 1.180 158 L HN 0.508 nan 8.230 nan 0.000 0.454 159 R N 1.237 121.651 120.500 -0.143 0.000 2.457 159 R HA 0.224 4.565 4.340 0.000 0.000 0.284 159 R C -1.640 174.541 176.300 -0.198 0.000 1.024 159 R CA -1.460 54.557 56.100 -0.139 0.000 1.025 159 R CB 0.529 30.781 30.300 -0.079 0.000 1.063 159 R HN 0.301 nan 8.270 nan 0.000 0.493 160 P HA -0.317 nan 4.420 nan 0.000 0.219 160 P C 0.900 178.204 177.300 0.006 0.000 1.161 160 P CA 1.690 64.795 63.100 0.008 0.000 0.909 160 P CB -0.125 31.619 31.700 0.074 0.000 0.793 161 H N -0.707 118.386 119.070 0.039 0.000 2.456 161 H HA -0.022 4.534 4.556 0.000 0.000 0.296 161 H C 1.511 176.887 175.328 0.081 0.000 1.079 161 H CA 1.326 57.404 56.048 0.050 0.000 1.322 161 H CB -0.870 28.904 29.762 0.020 0.000 1.388 161 H HN 0.256 nan 8.280 nan 0.000 0.538 162 E N 0.859 120.742 120.200 -0.528 0.000 2.051 162 E HA 0.004 4.354 4.350 0.000 0.000 0.189 162 E C 2.648 179.254 176.600 0.010 0.000 0.979 162 E CA 0.589 56.849 56.400 -0.235 0.000 0.803 162 E CB 0.133 29.650 29.700 -0.305 0.000 0.761 162 E HN 0.313 nan 8.360 nan 0.000 0.451 163 L N 0.751 121.985 121.223 0.020 0.000 2.012 163 L HA -0.226 4.114 4.340 0.000 0.000 0.210 163 L C 2.532 179.513 176.870 0.185 0.000 1.073 163 L CA 1.232 56.175 54.840 0.173 0.000 0.748 163 L CB -0.416 41.695 42.059 0.086 0.000 0.891 163 L HN 0.167 nan 8.230 nan 0.000 0.431 164 A N -1.014 121.880 122.820 0.124 0.000 2.067 164 A HA -0.225 4.095 4.320 0.000 0.000 0.219 164 A C 2.078 179.741 177.584 0.132 0.000 1.158 164 A CA 1.199 53.311 52.037 0.124 0.000 0.661 164 A CB -0.611 18.458 19.000 0.115 0.000 0.801 164 A HN 0.454 nan 8.150 nan 0.000 0.452 165 F N -0.119 119.830 119.950 -0.002 0.000 2.219 165 F HA 0.107 4.635 4.527 0.000 0.000 0.294 165 F C 1.730 177.477 175.800 -0.088 0.000 1.086 165 F CA 1.138 59.123 58.000 -0.025 0.000 1.330 165 F CB -0.070 38.918 39.000 -0.021 0.000 1.047 165 F HN 0.107 nan 8.300 nan 0.000 0.495 166 L N -1.081 120.062 121.223 -0.133 0.000 2.095 166 L HA -0.017 4.323 4.340 0.000 0.000 0.204 166 L C -0.162 176.324 176.870 -0.640 0.000 1.080 166 L CA 0.512 55.041 54.840 -0.518 0.000 0.759 166 L CB -0.311 41.309 42.059 -0.732 0.000 0.914 166 L HN -0.086 nan 8.230 nan 0.000 0.439 167 F N -0.882 119.047 119.950 -0.035 0.000 2.402 167 F HA 0.359 4.886 4.527 0.000 0.000 0.355 167 F C 1.092 176.894 175.800 0.002 0.000 1.123 167 F CA -0.822 57.175 58.000 -0.004 0.000 1.021 167 F CB 1.276 40.279 39.000 0.006 0.000 1.160 167 F HN -0.230 nan 8.300 nan 0.000 0.451 168 G N 1.672 110.570 108.800 0.163 0.000 2.623 168 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 168 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 168 G C 0.267 175.242 174.900 0.126 0.000 1.138 168 G CA -0.094 45.065 45.100 0.098 0.000 0.794 168 G HN 0.496 nan 8.290 nan 0.000 0.535 169 E N 0.944 121.261 120.200 0.196 0.000 2.529 169 E HA 0.149 4.499 4.350 0.000 0.000 0.259 169 E C 1.681 178.371 176.600 0.149 0.000 0.966 169 E CA 0.461 56.964 56.400 0.172 0.000 0.937 169 E CB 1.065 30.922 29.700 0.262 0.000 0.923 169 E HN 0.266 nan 8.360 nan 0.000 0.468 170 S N 2.248 118.005 115.700 0.095 0.000 2.442 170 S HA -0.188 4.282 4.470 0.000 0.000 0.236 170 S C 0.856 175.507 174.600 0.084 0.000 1.007 170 S CA 1.202 59.446 58.200 0.073 0.000 0.965 170 S CB -0.104 63.123 63.200 0.046 0.000 0.773 170 S HN 0.591 nan 8.310 nan 0.000 0.504 171 D N 1.244 121.720 120.400 0.127 0.000 2.615 171 D HA 0.086 4.726 4.640 0.000 0.000 0.236 171 D C 1.474 177.887 176.300 0.189 0.000 1.233 171 D CA -0.518 53.567 54.000 0.140 0.000 0.829 171 D CB -0.405 40.472 40.800 0.128 0.000 1.024 171 D HN 0.657 nan 8.370 nan 0.000 0.490 172 R N 0.363 120.928 120.500 0.109 0.000 2.148 172 R HA -0.155 4.185 4.340 0.000 0.000 0.227 172 R C 0.759 176.929 176.300 -0.216 0.000 1.103 172 R CA 1.502 57.505 56.100 -0.163 0.000 0.983 172 R CB -1.276 29.000 30.300 -0.041 0.000 0.874 172 R HN 0.166 nan 8.270 nan 0.000 0.451 173 D N 0.543 120.897 120.400 -0.076 0.000 2.357 173 D HA -0.140 4.501 4.640 0.000 0.000 0.216 173 D C 0.951 177.198 176.300 -0.088 0.000 0.973 173 D CA 1.313 55.274 54.000 -0.065 0.000 0.912 173 D CB -0.353 40.436 40.800 -0.018 0.000 0.900 173 D HN 0.701 nan 8.370 nan 0.000 0.501 174 E N -0.732 119.405 120.200 -0.106 0.000 2.474 174 E HA 0.247 4.598 4.350 0.000 0.000 0.195 174 E C 0.426 176.914 176.600 -0.187 0.000 1.039 174 E CA -0.372 55.978 56.400 -0.082 0.000 0.881 174 E CB 0.283 29.998 29.700 0.026 0.000 0.970 174 E HN 0.533 nan 8.360 nan 0.000 0.486 175 I N 1.246 121.566 120.570 -0.417 0.000 2.598 175 I HA -0.039 4.131 4.170 0.000 0.000 0.284 175 I C 1.451 177.423 176.117 -0.241 0.000 1.140 175 I CA 0.158 61.152 61.300 -0.511 0.000 1.420 175 I CB 1.060 38.595 38.000 -0.776 0.000 1.387 175 I HN 0.108 nan 8.210 nan 0.000 0.553 176 G N 4.318 113.028 108.800 -0.151 0.000 2.576 176 G HA2 0.094 4.054 3.960 0.000 0.000 0.210 176 G HA3 0.094 4.054 3.960 0.000 0.000 0.210 176 G C 0.287 175.163 174.900 -0.039 0.000 1.143 176 G CA 0.430 45.489 45.100 -0.068 0.000 0.819 176 G HN 0.623 nan 8.290 nan 0.000 0.534 177 S N -1.447 114.242 115.700 -0.017 0.000 2.588 177 S HA 0.831 5.301 4.470 0.000 0.000 0.275 177 S C -0.873 173.749 174.600 0.036 0.000 1.130 177 S CA -0.153 58.068 58.200 0.035 0.000 0.855 177 S CB 2.310 65.632 63.200 0.203 0.000 1.116 177 S HN 1.088 nan 8.310 nan 0.000 0.472 178 A N 0.302 123.165 122.820 0.072 0.000 2.572 178 A HA 0.968 5.288 4.320 0.000 0.000 0.295 178 A C -0.753 176.932 177.584 0.168 0.000 1.072 178 A CA -0.563 51.548 52.037 0.125 0.000 0.691 178 A CB 1.320 20.409 19.000 0.149 0.000 1.291 178 A HN 1.966 nan 8.150 nan 0.000 0.404 179 A N 0.563 123.501 122.820 0.196 0.000 2.355 179 A HA 0.754 5.074 4.320 0.000 0.000 0.317 179 A C -1.039 176.633 177.584 0.146 0.000 1.094 179 A CA -0.507 51.629 52.037 0.165 0.000 0.764 179 A CB 1.303 20.399 19.000 0.161 0.000 1.230 179 A HN 1.454 nan 8.150 nan 0.000 0.448 180 V N 2.002 121.981 119.914 0.107 0.000 2.656 180 V HA 0.718 4.838 4.120 0.000 0.000 0.307 180 V C -0.674 175.459 176.094 0.065 0.000 1.051 180 V CA -0.607 61.740 62.300 0.079 0.000 0.893 180 V CB 1.558 33.420 31.823 0.065 0.000 0.999 180 V HN 0.974 nan 8.190 nan 0.000 0.426 181 V N 4.255 124.200 119.914 0.051 0.000 2.760 181 V HA 0.712 4.832 4.120 0.000 0.000 0.309 181 V C 0.082 176.201 176.094 0.043 0.000 1.077 181 V CA -0.127 62.204 62.300 0.051 0.000 0.910 181 V CB 2.737 34.590 31.823 0.051 0.000 1.008 181 V HN 1.100 nan 8.190 nan 0.000 0.424 182 S N 6.809 122.544 115.700 0.059 0.000 2.601 182 S HA 0.620 5.090 4.470 0.000 0.000 0.271 182 S C -0.369 174.263 174.600 0.052 0.000 1.305 182 S CA -0.625 57.612 58.200 0.061 0.000 1.022 182 S CB 1.024 64.284 63.200 0.101 0.000 0.940 182 S HN 0.745 nan 8.310 nan 0.000 0.525 183 L N 3.165 124.404 121.223 0.028 0.000 2.314 183 L HA 0.395 4.736 4.340 0.000 0.000 0.275 183 L C 0.041 177.010 176.870 0.165 0.000 1.068 183 L CA -0.375 54.510 54.840 0.075 0.000 0.894 183 L CB 0.303 42.378 42.059 0.027 0.000 1.275 183 L HN 0.868 nan 8.230 nan 0.000 0.432 184 S N 2.076 117.887 115.700 0.184 0.000 2.561 184 S HA 0.752 5.222 4.470 0.000 0.000 0.303 184 S C -0.949 173.837 174.600 0.310 0.000 1.110 184 S CA -0.672 57.638 58.200 0.183 0.000 1.034 184 S CB 2.062 65.311 63.200 0.081 0.000 1.010 184 S HN 0.371 nan 8.310 nan 0.000 0.482 185 F N 2.576 122.645 119.950 0.199 0.000 2.991 185 F HA 0.369 4.896 4.527 0.000 0.000 0.355 185 F C -0.348 175.581 175.800 0.216 0.000 1.262 185 F CA -0.228 57.875 58.000 0.172 0.000 1.127 185 F CB 1.189 40.275 39.000 0.143 0.000 1.447 185 F HN 0.861 nan 8.300 nan 0.000 0.584 186 Q N 3.712 123.249 119.800 -0.439 0.000 2.452 186 Q HA -0.039 4.301 4.340 0.000 0.000 0.318 186 Q C 0.170 176.123 176.000 -0.078 0.000 1.386 186 Q CA 1.381 57.009 55.803 -0.292 0.000 0.872 186 Q CB -1.401 27.106 28.738 -0.386 0.000 1.151 186 Q HN 1.494 nan 8.270 nan 0.000 0.417 187 G N -0.807 107.914 108.800 -0.130 0.000 2.375 187 G HA2 0.152 4.112 3.960 0.000 0.000 0.663 187 G HA3 0.152 4.112 3.960 0.000 0.000 0.663 187 G C -1.743 172.894 174.900 -0.439 0.000 1.391 187 G CA -0.763 44.188 45.100 -0.249 0.000 0.949 187 G HN 0.290 nan 8.290 nan 0.000 0.646 188 L N 1.713 122.756 121.223 -0.300 0.000 2.257 188 L HA 0.661 5.001 4.340 0.000 0.000 0.290 188 L C 1.189 177.923 176.870 -0.226 0.000 1.044 188 L CA -0.517 54.233 54.840 -0.152 0.000 0.810 188 L CB 0.435 42.566 42.059 0.122 0.000 1.193 188 L HN 0.709 nan 8.230 nan 0.000 0.425 189 H N 3.789 122.886 119.070 0.045 0.000 2.582 189 H HA 0.505 5.061 4.556 0.000 0.000 0.269 189 H C 0.812 175.923 175.328 -0.362 0.000 0.962 189 H CA 0.586 56.605 56.048 -0.048 0.000 1.230 189 H CB 1.008 30.760 29.762 -0.016 0.000 1.445 189 H HN 0.709 nan 8.280 nan 0.000 0.528 190 G N 0.008 108.453 108.800 -0.592 0.000 2.344 190 G HA2 0.270 4.230 3.960 0.000 0.000 0.282 190 G HA3 0.270 4.230 3.960 0.000 0.000 0.282 190 G C -1.851 172.599 174.900 -0.750 0.000 1.281 190 G CA -0.021 44.255 45.100 -1.372 0.000 0.877 190 G HN 0.151 nan 8.290 nan 0.000 0.494 191 V N -0.286 119.337 119.914 -0.486 0.000 2.841 191 V HA 0.844 4.965 4.120 0.000 0.000 0.310 191 V C -1.520 174.508 176.094 -0.111 0.000 1.090 191 V CA -0.806 61.418 62.300 -0.128 0.000 0.930 191 V CB 1.697 33.572 31.823 0.086 0.000 1.014 191 V HN 1.239 nan 8.190 nan 0.000 0.425 192 L N 5.984 127.170 121.223 -0.062 0.000 2.362 192 L HA 1.014 5.354 4.340 0.000 0.000 0.275 192 L C -0.346 176.508 176.870 -0.026 0.000 0.998 192 L CA 0.039 54.844 54.840 -0.058 0.000 0.820 192 L CB 1.539 43.568 42.059 -0.049 0.000 1.270 192 L HN 0.977 nan 8.230 nan 0.000 0.415 193 A N 5.969 128.772 122.820 -0.029 0.000 2.455 193 A HA 0.834 5.154 4.320 0.000 0.000 0.300 193 A C -1.202 176.511 177.584 0.214 0.000 1.040 193 A CA -0.511 51.555 52.037 0.049 0.000 0.697 193 A CB 1.253 20.188 19.000 -0.109 0.000 1.265 193 A HN 0.859 nan 8.150 nan 0.000 0.407 194 I N -0.493 120.253 120.570 0.292 0.000 2.689 194 I HA 0.968 5.138 4.170 0.000 0.000 0.299 194 I C 0.041 176.326 176.117 0.279 0.000 1.059 194 I CA -0.947 60.529 61.300 0.293 0.000 1.055 194 I CB 2.468 40.560 38.000 0.155 0.000 1.243 194 I HN 0.745 nan 8.210 nan 0.000 0.425 195 G N 1.924 110.796 108.800 0.121 0.000 2.612 195 G HA2 0.628 4.588 3.960 0.000 0.000 0.298 195 G HA3 0.628 4.588 3.960 0.000 0.000 0.298 195 G C -1.805 173.102 174.900 0.012 0.000 1.336 195 G CA -0.654 44.384 45.100 -0.105 0.000 0.953 195 G HN 0.755 nan 8.290 nan 0.000 0.482 196 S N 0.328 115.997 115.700 -0.051 0.000 2.549 196 S HA 0.720 5.190 4.470 0.000 0.000 0.280 196 S C -1.874 172.697 174.600 -0.049 0.000 1.109 196 S CA -1.440 56.728 58.200 -0.053 0.000 0.905 196 S CB 2.441 65.475 63.200 -0.276 0.000 1.081 196 S HN 0.251 nan 8.310 nan 0.000 0.477 197 P HA -0.036 nan 4.420 nan 0.000 0.220 197 P C 0.043 177.338 177.300 -0.010 0.000 1.148 197 P CA 0.730 63.827 63.100 -0.005 0.000 0.803 197 P CB -0.298 31.422 31.700 0.033 0.000 0.782 198 D N 0.652 121.049 120.400 -0.005 0.000 2.358 198 D HA 0.042 4.682 4.640 0.000 0.000 0.258 198 D C -1.612 174.746 176.300 0.096 0.000 1.223 198 D CA -2.136 51.890 54.000 0.043 0.000 0.886 198 D CB 0.771 41.607 40.800 0.060 0.000 1.120 198 D HN -0.006 nan 8.370 nan 0.000 0.482 199 P HA -0.082 nan 4.420 nan 0.000 0.225 199 P C 0.655 178.100 177.300 0.242 0.000 1.148 199 P CA 0.813 63.987 63.100 0.123 0.000 0.779 199 P CB 0.312 32.057 31.700 0.075 0.000 0.780 200 Q N -2.293 117.626 119.800 0.199 0.000 2.319 200 Q HA 0.012 4.353 4.340 0.000 0.000 0.202 200 Q C 1.601 177.639 176.000 0.062 0.000 0.896 200 Q CA 0.298 56.190 55.803 0.149 0.000 0.942 200 Q CB -0.651 28.123 28.738 0.061 0.000 1.083 200 Q HN 0.528 nan 8.270 nan 0.000 0.510 201 H N 0.151 119.267 119.070 0.077 0.000 2.428 201 H HA -0.137 4.420 4.556 0.000 0.000 0.296 201 H C 1.562 176.904 175.328 0.025 0.000 1.062 201 H CA 1.346 57.416 56.048 0.037 0.000 1.350 201 H CB 0.367 30.169 29.762 0.066 0.000 1.403 201 H HN 0.347 nan 8.280 nan 0.000 0.533 202 Y N 1.040 121.382 120.300 0.070 0.000 2.384 202 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 202 Y C 1.792 177.683 175.900 -0.015 0.000 1.152 202 Y CA 0.837 58.956 58.100 0.033 0.000 1.258 202 Y CB -0.421 38.066 38.460 0.046 0.000 0.979 202 Y HN -0.040 nan 8.280 nan 0.000 0.549 203 K N 1.214 121.082 120.400 -0.886 0.000 2.418 203 K HA 0.050 4.370 4.320 0.000 0.000 0.195 203 K C 1.043 177.452 176.600 -0.319 0.000 1.035 203 K CA 0.566 56.468 56.287 -0.641 0.000 1.003 203 K CB -0.051 32.049 32.500 -0.667 0.000 0.793 203 K HN 0.466 nan 8.250 nan 0.000 0.494 204 S N 0.595 116.105 115.700 -0.317 0.000 2.589 204 S HA -0.019 4.451 4.470 0.000 0.000 0.265 204 S C 1.440 175.963 174.600 -0.128 0.000 1.342 204 S CA -0.126 57.923 58.200 -0.250 0.000 1.005 204 S CB 1.418 64.351 63.200 -0.446 0.000 0.909 204 S HN 0.242 nan 8.310 nan 0.000 0.555 205 S N 1.240 116.915 115.700 -0.041 0.000 2.400 205 S HA -0.175 4.295 4.470 0.000 0.000 0.232 205 S C 1.709 176.445 174.600 0.225 0.000 1.025 205 S CA 1.088 59.321 58.200 0.054 0.000 0.993 205 S CB -0.935 62.345 63.200 0.133 0.000 0.808 205 S HN 0.733 nan 8.310 nan 0.000 0.478 206 L N 2.873 124.236 121.223 0.232 0.000 2.012 206 L HA 0.130 4.470 4.340 0.000 0.000 0.210 206 L C 2.451 179.419 176.870 0.164 0.000 1.073 206 L CA 2.193 57.203 54.840 0.283 0.000 0.748 206 L CB -1.510 40.647 42.059 0.164 0.000 0.891 206 L HN 0.372 nan 8.230 nan 0.000 0.431 207 G N -2.229 106.595 108.800 0.039 0.000 2.448 207 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 207 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 207 G C 1.254 176.188 174.900 0.058 0.000 1.135 207 G CA 1.245 46.379 45.100 0.056 0.000 0.784 207 G HN 0.569 nan 8.290 nan 0.000 0.543 208 T N -0.706 113.863 114.554 0.024 0.000 3.538 208 T HA 0.181 4.531 4.350 0.000 0.000 0.204 208 T C 2.067 176.764 174.700 -0.005 0.000 0.870 208 T CA 0.390 62.494 62.100 0.007 0.000 1.727 208 T CB -0.509 68.342 68.868 -0.029 0.000 1.685 208 T HN -0.113 nan 8.240 nan 0.000 0.454 209 L N 0.896 122.065 121.223 -0.091 0.000 1.963 209 L HA 0.022 4.362 4.340 0.000 0.000 0.220 209 L C 2.657 179.455 176.870 -0.119 0.000 1.076 209 L CA 1.919 56.636 54.840 -0.205 0.000 0.772 209 L CB -1.505 40.245 42.059 -0.514 0.000 0.892 209 L HN 0.312 nan 8.230 nan 0.000 0.435 210 F N -1.548 118.481 119.950 0.132 0.000 2.146 210 F HA -0.188 4.339 4.527 0.000 0.000 0.298 210 F C 2.314 178.186 175.800 0.119 0.000 1.096 210 F CA 0.968 59.083 58.000 0.191 0.000 1.275 210 F CB -0.938 38.189 39.000 0.213 0.000 1.008 210 F HN 0.020 nan 8.300 nan 0.000 0.480 211 L N 0.435 121.783 121.223 0.209 0.000 2.017 211 L HA -0.033 4.307 4.340 0.000 0.000 0.208 211 L C 2.489 179.409 176.870 0.083 0.000 1.073 211 L CA 2.142 57.033 54.840 0.086 0.000 0.745 211 L CB -1.416 40.684 42.059 0.069 0.000 0.894 211 L HN 0.140 nan 8.230 nan 0.000 0.432 212 G N -1.834 107.028 108.800 0.103 0.000 2.422 212 G HA2 -0.373 3.587 3.960 0.000 0.000 0.218 212 G HA3 -0.373 3.587 3.960 0.000 0.000 0.218 212 G C 1.557 176.546 174.900 0.148 0.000 1.146 212 G CA 0.979 46.140 45.100 0.102 0.000 0.769 212 G HN 0.508 nan 8.290 nan 0.000 0.547 213 Y N 1.214 121.537 120.300 0.039 0.000 2.220 213 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 213 Y C 2.752 178.686 175.900 0.058 0.000 1.129 213 Y CA 0.862 58.991 58.100 0.049 0.000 1.161 213 Y CB -0.411 38.088 38.460 0.065 0.000 0.997 213 Y HN 0.035 nan 8.280 nan 0.000 0.522 214 V N 0.616 120.497 119.914 -0.054 0.000 2.332 214 V HA -0.344 3.776 4.120 0.000 0.000 0.248 214 V C 2.716 178.732 176.094 -0.129 0.000 1.055 214 V CA 1.911 64.118 62.300 -0.155 0.000 1.038 214 V CB -1.602 30.165 31.823 -0.093 0.000 0.651 214 V HN 0.542 nan 8.190 nan 0.000 0.450 215 A N -0.457 122.332 122.820 -0.053 0.000 1.902 215 A HA -0.263 4.057 4.320 0.000 0.000 0.217 215 A C 2.161 179.732 177.584 -0.021 0.000 1.181 215 A CA 1.992 54.014 52.037 -0.025 0.000 0.623 215 A CB -0.478 18.531 19.000 0.016 0.000 0.818 215 A HN 0.641 nan 8.150 nan 0.000 0.443 216 E N -0.497 119.694 120.200 -0.014 0.000 2.077 216 E HA -0.114 4.236 4.350 0.000 0.000 0.193 216 E C 1.968 178.502 176.600 -0.111 0.000 0.989 216 E CA 1.330 57.725 56.400 -0.009 0.000 0.800 216 E CB -0.216 29.524 29.700 0.066 0.000 0.746 216 E HN 0.427 nan 8.360 nan 0.000 0.452 217 V N 1.152 120.952 119.914 -0.190 0.000 2.379 217 V HA -0.195 3.925 4.120 0.000 0.000 0.245 217 V C 2.226 178.221 176.094 -0.166 0.000 1.044 217 V CA 1.105 63.273 62.300 -0.220 0.000 1.036 217 V CB -0.315 31.324 31.823 -0.307 0.000 0.664 217 V HN 0.209 nan 8.190 nan 0.000 0.453 218 L N 1.184 122.328 121.223 -0.131 0.000 2.046 218 L HA -0.058 4.282 4.340 0.000 0.000 0.208 218 L C 2.468 179.288 176.870 -0.084 0.000 1.077 218 L CA 2.336 57.120 54.840 -0.092 0.000 0.747 218 L CB -0.949 41.064 42.059 -0.077 0.000 0.896 218 L HN 0.214 nan 8.230 nan 0.000 0.432 219 A N -0.402 122.389 122.820 -0.049 0.000 1.940 219 A HA -0.239 4.081 4.320 0.000 0.000 0.219 219 A C 2.415 179.958 177.584 -0.069 0.000 1.176 219 A CA 1.936 53.991 52.037 0.029 0.000 0.631 219 A CB -0.558 18.546 19.000 0.174 0.000 0.814 219 A HN 0.530 nan 8.150 nan 0.000 0.446 220 R N -1.160 119.199 120.500 -0.236 0.000 2.115 220 R HA 0.011 4.352 4.340 0.000 0.000 0.226 220 R C 1.847 178.005 176.300 -0.236 0.000 1.100 220 R CA 1.206 57.037 56.100 -0.450 0.000 0.980 220 R CB -0.246 29.665 30.300 -0.649 0.000 0.875 220 R HN 0.388 nan 8.270 nan 0.000 0.445 221 V N 0.818 120.637 119.914 -0.158 0.000 2.599 221 V HA -0.093 4.027 4.120 0.000 0.000 0.245 221 V C 2.107 178.196 176.094 -0.008 0.000 1.046 221 V CA 1.023 63.283 62.300 -0.067 0.000 1.065 221 V CB -0.177 31.644 31.823 -0.004 0.000 0.703 221 V HN 0.244 nan 8.190 nan 0.000 0.464 222 L N 0.274 121.462 121.223 -0.058 0.000 2.013 222 L HA -0.168 4.172 4.340 0.000 0.000 0.212 222 L C 0.054 176.872 176.870 -0.087 0.000 1.073 222 L CA 1.970 56.788 54.840 -0.036 0.000 0.753 222 L CB -1.906 40.044 42.059 -0.182 0.000 0.890 222 L HN 0.341 nan 8.230 nan 0.000 0.432 223 P HA -0.216 nan 4.420 nan 0.000 0.218 223 P C 1.016 178.239 177.300 -0.128 0.000 1.152 223 P CA 1.508 64.531 63.100 -0.130 0.000 0.857 223 P CB -0.195 31.479 31.700 -0.043 0.000 0.787 224 R N -2.266 118.071 120.500 -0.270 0.000 2.377 224 R HA 0.036 4.376 4.340 0.000 0.000 0.207 224 R C 0.207 176.014 176.300 -0.822 0.000 1.075 224 R CA 0.532 56.297 56.100 -0.558 0.000 1.035 224 R CB -0.496 29.306 30.300 -0.831 0.000 0.857 224 R HN 0.278 nan 8.270 nan 0.000 0.475 225 F N 0.000 119.937 119.950 -0.022 0.000 2.286 225 F HA 0.000 4.527 4.527 0.000 0.000 0.279 225 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 225 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 225 F HN 0.000 nan 8.300 nan 0.000 0.574