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 2g38_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFEAYPPEVN SANIYAGPGP DSMLAAARAW RSLDVEMTAV QRSFNRTLLS DATA SEQUENCE LMDAWAGPVV MQLMEAAKPF VRWLTDLCVQ LSEVERQIHE IVRAYEWAHH DATA SEQUENCE DMVPLAQIYN NRAERQILID NNALGQFTAQ IADLDQEYDD FWDEDGEVMR DATA SEQUENCE DYRLRVSDAL SKLTPWKAPP PIA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.427 177.584 -0.261 0.000 1.274 2 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 2 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 3 F N 0.491 120.485 119.950 0.074 0.000 2.558 3 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 3 F C 2.045 177.918 175.800 0.120 0.000 1.119 3 F CA 0.970 59.056 58.000 0.144 0.000 1.451 3 F CB 0.316 39.403 39.000 0.145 0.000 1.091 3 F HN 0.534 nan 8.300 nan 0.000 0.563 4 E N 0.334 120.688 120.200 0.256 0.000 2.515 4 E HA -0.071 4.279 4.350 -0.000 0.000 0.201 4 E C 2.127 178.960 176.600 0.389 0.000 1.071 4 E CA 0.646 57.239 56.400 0.322 0.000 0.880 4 E CB -0.083 29.773 29.700 0.259 0.000 0.828 4 E HN 0.417 nan 8.360 nan 0.000 0.540 5 A N 0.152 123.061 122.820 0.147 0.000 1.935 5 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 5 A C 0.845 178.485 177.584 0.093 0.000 1.178 5 A CA 0.307 52.393 52.037 0.082 0.000 0.640 5 A CB -0.217 18.667 19.000 -0.193 0.000 0.825 5 A HN 0.135 nan 8.150 nan 0.000 0.447 6 Y N 1.045 121.364 120.300 0.033 0.000 2.397 6 Y HA 0.270 4.820 4.550 -0.000 0.000 0.335 6 Y C -1.835 173.670 175.900 -0.658 0.000 1.213 6 Y CA -2.168 55.839 58.100 -0.154 0.000 1.391 6 Y CB 0.567 38.981 38.460 -0.076 0.000 1.293 6 Y HN 0.230 nan 8.280 nan 0.000 0.557 7 P HA 0.079 nan 4.420 nan 0.000 0.278 7 P C -2.313 174.564 177.300 -0.704 0.000 1.258 7 P CA -1.938 60.332 63.100 -1.384 0.000 0.811 7 P CB 1.127 32.444 31.700 -0.639 0.000 1.063 8 P HA -0.176 nan 4.420 nan 0.000 0.218 8 P C 1.152 178.337 177.300 -0.192 0.000 1.148 8 P CA 1.604 64.518 63.100 -0.311 0.000 0.822 8 P CB 0.042 31.612 31.700 -0.216 0.000 0.784 9 E N -0.331 119.815 120.200 -0.090 0.000 2.118 9 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 9 E C 2.108 178.668 176.600 -0.067 0.000 0.992 9 E CA 1.043 57.429 56.400 -0.023 0.000 0.804 9 E CB -0.987 28.789 29.700 0.126 0.000 0.741 9 E HN 0.093 nan 8.360 nan 0.000 0.458 10 V N 1.060 120.904 119.914 -0.117 0.000 2.331 10 V HA -0.159 3.961 4.120 -0.000 0.000 0.242 10 V C 1.774 177.734 176.094 -0.224 0.000 1.034 10 V CA 1.375 63.574 62.300 -0.167 0.000 1.027 10 V CB -0.426 31.277 31.823 -0.200 0.000 0.667 10 V HN 0.260 nan 8.190 nan 0.000 0.457 11 N N 0.505 119.069 118.700 -0.225 0.000 2.104 11 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 11 N C 2.068 177.407 175.510 -0.285 0.000 1.024 11 N CA 1.915 54.835 53.050 -0.218 0.000 0.853 11 N CB -0.367 38.022 38.487 -0.164 0.000 1.008 11 N HN 0.369 nan 8.380 nan 0.000 0.424 12 S N 0.778 116.300 115.700 -0.297 0.000 2.368 12 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 12 S C 2.113 176.473 174.600 -0.401 0.000 1.029 12 S CA 1.028 58.973 58.200 -0.425 0.000 0.988 12 S CB -0.251 62.787 63.200 -0.271 0.000 0.838 12 S HN 0.501 nan 8.310 nan 0.000 0.462 13 A N 2.198 124.920 122.820 -0.163 0.000 1.902 13 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 13 A C 1.878 179.423 177.584 -0.066 0.000 1.181 13 A CA 1.615 53.632 52.037 -0.034 0.000 0.623 13 A CB -0.895 18.104 19.000 -0.002 0.000 0.818 13 A HN 0.603 nan 8.150 nan 0.000 0.443 14 N N -0.844 117.776 118.700 -0.134 0.000 2.104 14 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 14 N C 1.583 177.037 175.510 -0.093 0.000 1.024 14 N CA 1.383 54.367 53.050 -0.111 0.000 0.853 14 N CB -0.207 38.189 38.487 -0.152 0.000 1.008 14 N HN 0.426 nan 8.380 nan 0.000 0.424 15 I N 0.203 120.640 120.570 -0.222 0.000 2.546 15 I HA -0.188 3.982 4.170 -0.000 0.000 0.255 15 I C 0.825 176.888 176.117 -0.090 0.000 1.163 15 I CA 1.171 62.345 61.300 -0.210 0.000 1.457 15 I CB -0.050 37.684 38.000 -0.442 0.000 1.092 15 I HN 0.202 nan 8.210 nan 0.000 0.434 16 Y N -0.852 119.436 120.300 -0.020 0.000 2.466 16 Y HA 0.250 4.800 4.550 -0.000 0.000 0.272 16 Y C 2.211 178.154 175.900 0.071 0.000 1.169 16 Y CA 0.020 58.134 58.100 0.023 0.000 1.285 16 Y CB -0.323 38.091 38.460 -0.078 0.000 1.078 16 Y HN 0.146 nan 8.280 nan 0.000 0.523 17 A N 0.980 123.897 122.820 0.162 0.000 1.826 17 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 17 A C 2.012 179.656 177.584 0.100 0.000 1.212 17 A CA 1.017 53.119 52.037 0.109 0.000 0.605 17 A CB -1.316 17.717 19.000 0.055 0.000 0.861 17 A HN 0.367 nan 8.150 nan 0.000 0.447 18 G N -0.553 108.299 108.800 0.087 0.000 2.504 18 G HA2 0.248 4.208 3.960 -0.000 0.000 0.291 18 G HA3 0.248 4.208 3.960 -0.000 0.000 0.291 18 G C -0.797 174.125 174.900 0.037 0.000 1.345 18 G CA 0.411 45.538 45.100 0.045 0.000 1.090 18 G HN 0.426 nan 8.290 nan 0.000 0.591 19 P HA 0.239 nan 4.420 nan 0.000 0.262 19 P C 0.841 178.116 177.300 -0.042 0.000 1.304 19 P CA 0.981 64.071 63.100 -0.017 0.000 0.859 19 P CB 0.041 31.722 31.700 -0.032 0.000 1.310 20 G N 2.515 111.268 108.800 -0.077 0.000 2.760 20 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 20 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 20 G C -2.013 172.734 174.900 -0.256 0.000 1.359 20 G CA -0.104 44.917 45.100 -0.132 0.000 0.861 20 G HN 0.118 nan 8.290 nan 0.000 0.541 21 P HA 0.170 nan 4.420 nan 0.000 0.251 21 P C 0.788 178.017 177.300 -0.118 0.000 1.223 21 P CA 0.971 63.945 63.100 -0.210 0.000 0.796 21 P CB 0.185 31.819 31.700 -0.110 0.000 1.068 22 D N 0.248 120.598 120.400 -0.083 0.000 2.172 22 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 22 D C 2.127 178.394 176.300 -0.056 0.000 0.999 22 D CA 1.501 55.468 54.000 -0.056 0.000 0.856 22 D CB -0.660 40.115 40.800 -0.041 0.000 0.934 22 D HN 0.125 nan 8.370 nan 0.000 0.453 23 S N -0.949 114.711 115.700 -0.066 0.000 2.368 23 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 23 S C 1.939 176.509 174.600 -0.050 0.000 1.030 23 S CA 0.901 59.068 58.200 -0.054 0.000 0.999 23 S CB -0.126 63.040 63.200 -0.056 0.000 0.844 23 S HN 0.187 nan 8.310 nan 0.000 0.459 24 M N 0.454 120.012 119.600 -0.071 0.000 2.175 24 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 24 M C 1.985 178.235 176.300 -0.083 0.000 1.063 24 M CA 1.209 56.468 55.300 -0.068 0.000 1.119 24 M CB -0.427 32.112 32.600 -0.101 0.000 1.377 24 M HN 0.340 nan 8.290 nan 0.000 0.415 25 L N -0.539 120.628 121.223 -0.093 0.000 2.179 25 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 25 L C 2.796 179.645 176.870 -0.036 0.000 1.096 25 L CA 0.685 55.468 54.840 -0.095 0.000 0.779 25 L CB -0.772 41.254 42.059 -0.055 0.000 0.922 25 L HN 0.249 nan 8.230 nan 0.000 0.443 26 A N 0.274 123.077 122.820 -0.028 0.000 1.898 26 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 26 A C 2.547 180.122 177.584 -0.014 0.000 1.181 26 A CA 1.611 53.636 52.037 -0.019 0.000 0.620 26 A CB -0.610 18.373 19.000 -0.029 0.000 0.819 26 A HN 0.366 nan 8.150 nan 0.000 0.442 27 A N -0.047 122.772 122.820 -0.002 0.000 1.902 27 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 27 A C 2.507 180.188 177.584 0.162 0.000 1.181 27 A CA 2.076 54.135 52.037 0.035 0.000 0.623 27 A CB -1.040 18.019 19.000 0.098 0.000 0.818 27 A HN 1.029 nan 8.150 nan 0.000 0.443 28 A N 0.042 122.936 122.820 0.124 0.000 1.865 28 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 28 A C 2.237 179.932 177.584 0.185 0.000 1.191 28 A CA 1.684 53.807 52.037 0.145 0.000 0.623 28 A CB -0.574 18.346 19.000 -0.133 0.000 0.826 28 A HN 0.552 nan 8.150 nan 0.000 0.444 29 R N -0.606 119.961 120.500 0.111 0.000 2.117 29 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 29 R C 2.452 178.791 176.300 0.064 0.000 1.143 29 R CA 1.272 57.427 56.100 0.092 0.000 0.968 29 R CB -0.515 29.816 30.300 0.051 0.000 0.863 29 R HN 0.551 nan 8.270 nan 0.000 0.444 30 A N 0.369 123.198 122.820 0.016 0.000 1.873 30 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 30 A C 1.808 179.350 177.584 -0.070 0.000 1.186 30 A CA 1.020 53.008 52.037 -0.082 0.000 0.616 30 A CB -0.903 17.978 19.000 -0.198 0.000 0.823 30 A HN 0.449 nan 8.150 nan 0.000 0.442 31 W N -0.252 121.054 121.300 0.011 0.000 2.350 31 W HA -0.127 4.533 4.660 -0.000 0.000 0.289 31 W C 2.604 179.141 176.519 0.030 0.000 1.215 31 W CA 1.552 58.912 57.345 0.026 0.000 1.236 31 W CB -0.064 29.427 29.460 0.051 0.000 1.130 31 W HN 0.300 nan 8.180 nan 0.000 0.541 32 R N 0.752 121.405 120.500 0.255 0.000 2.062 32 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 32 R C 2.490 178.850 176.300 0.100 0.000 1.136 32 R CA 2.152 58.348 56.100 0.160 0.000 0.948 32 R CB -0.745 29.634 30.300 0.132 0.000 0.845 32 R HN 0.191 nan 8.270 nan 0.000 0.430 33 S N 0.525 116.264 115.700 0.064 0.000 2.399 33 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 33 S C 1.972 176.585 174.600 0.021 0.000 1.022 33 S CA 0.974 59.191 58.200 0.028 0.000 0.983 33 S CB -0.348 62.853 63.200 0.001 0.000 0.803 33 S HN 0.293 nan 8.310 nan 0.000 0.480 34 L N 2.490 123.728 121.223 0.025 0.000 2.056 34 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 34 L C 2.201 179.108 176.870 0.062 0.000 1.078 34 L CA 2.174 57.024 54.840 0.016 0.000 0.749 34 L CB -1.131 40.918 42.059 -0.016 0.000 0.901 34 L HN 0.326 nan 8.230 nan 0.000 0.433 35 D N -1.427 119.040 120.400 0.112 0.000 2.144 35 D HA -0.167 4.472 4.640 -0.000 0.000 0.199 35 D C 2.136 178.468 176.300 0.054 0.000 0.984 35 D CA 1.300 55.356 54.000 0.094 0.000 0.834 35 D CB 0.116 40.981 40.800 0.108 0.000 0.955 35 D HN 0.176 nan 8.370 nan 0.000 0.465 36 V N 0.826 120.769 119.914 0.048 0.000 2.237 36 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 36 V C 2.446 178.557 176.094 0.027 0.000 1.046 36 V CA 1.798 64.118 62.300 0.034 0.000 1.007 36 V CB -0.550 31.290 31.823 0.029 0.000 0.638 36 V HN 0.210 nan 8.190 nan 0.000 0.445 37 E N -0.239 119.974 120.200 0.022 0.000 2.070 37 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 37 E C 2.138 178.752 176.600 0.025 0.000 1.004 37 E CA 1.348 57.759 56.400 0.018 0.000 0.805 37 E CB -0.482 29.221 29.700 0.005 0.000 0.744 37 E HN 0.396 nan 8.360 nan 0.000 0.451 38 M N 0.571 120.184 119.600 0.022 0.000 2.374 38 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 38 M C 2.021 178.336 176.300 0.025 0.000 1.067 38 M CA 1.009 56.322 55.300 0.021 0.000 1.103 38 M CB -1.226 31.375 32.600 0.003 0.000 1.402 38 M HN 0.017 nan 8.290 nan 0.000 0.444 39 T N 1.282 115.852 114.554 0.027 0.000 2.701 39 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 39 T C 1.949 176.675 174.700 0.044 0.000 1.040 39 T CA 1.724 63.842 62.100 0.030 0.000 1.147 39 T CB -0.256 68.628 68.868 0.026 0.000 0.865 39 T HN 0.483 nan 8.240 nan 0.000 0.426 40 A N 0.876 123.721 122.820 0.042 0.000 1.940 40 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 40 A C 2.572 180.198 177.584 0.069 0.000 1.176 40 A CA 1.319 53.385 52.037 0.049 0.000 0.631 40 A CB -1.047 17.977 19.000 0.038 0.000 0.814 40 A HN 0.349 nan 8.150 nan 0.000 0.446 41 V N -0.178 119.779 119.914 0.071 0.000 2.295 41 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 41 V C 2.719 178.904 176.094 0.151 0.000 1.049 41 V CA 2.331 64.691 62.300 0.100 0.000 1.024 41 V CB -0.732 31.138 31.823 0.079 0.000 0.648 41 V HN 0.774 nan 8.190 nan 0.000 0.447 42 Q N -0.186 119.690 119.800 0.127 0.000 2.061 42 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 42 Q C 2.469 178.581 176.000 0.187 0.000 0.984 42 Q CA 1.953 57.854 55.803 0.163 0.000 0.846 42 Q CB -0.050 28.741 28.738 0.089 0.000 0.902 42 Q HN 0.566 nan 8.270 nan 0.000 0.421 43 R N -0.149 120.425 120.500 0.124 0.000 2.092 43 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 43 R C 2.595 178.959 176.300 0.107 0.000 1.119 43 R CA 1.517 57.676 56.100 0.099 0.000 0.970 43 R CB -0.161 30.178 30.300 0.065 0.000 0.864 43 R HN 0.345 nan 8.270 nan 0.000 0.440 44 S N 0.101 115.876 115.700 0.125 0.000 2.428 44 S HA -0.103 4.367 4.470 -0.000 0.000 0.230 44 S C 1.731 176.436 174.600 0.174 0.000 1.014 44 S CA 0.530 58.803 58.200 0.121 0.000 0.957 44 S CB -0.321 62.944 63.200 0.110 0.000 0.784 44 S HN 0.264 nan 8.310 nan 0.000 0.499 45 F N 3.258 123.256 119.950 0.079 0.000 2.163 45 F HA 0.130 4.657 4.527 -0.000 0.000 0.297 45 F C 1.841 177.693 175.800 0.087 0.000 1.094 45 F CA 1.057 59.117 58.000 0.100 0.000 1.290 45 F CB -0.797 38.303 39.000 0.167 0.000 1.017 45 F HN 0.205 nan 8.300 nan 0.000 0.483 46 N N -0.333 118.411 118.700 0.073 0.000 2.166 46 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 46 N C 1.949 177.423 175.510 -0.061 0.000 1.019 46 N CA 0.786 53.820 53.050 -0.026 0.000 0.856 46 N CB -0.139 38.380 38.487 0.053 0.000 0.993 46 N HN 0.190 nan 8.380 nan 0.000 0.426 47 R N 0.679 121.169 120.500 -0.017 0.000 2.082 47 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 47 R C 2.071 178.338 176.300 -0.054 0.000 1.136 47 R CA 1.824 57.914 56.100 -0.017 0.000 0.935 47 R CB -0.373 29.936 30.300 0.016 0.000 0.842 47 R HN 0.129 nan 8.270 nan 0.000 0.430 48 T N 1.132 115.642 114.554 -0.073 0.000 2.759 48 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 48 T C 1.714 176.316 174.700 -0.165 0.000 1.042 48 T CA 1.325 63.366 62.100 -0.098 0.000 1.140 48 T CB -0.121 68.704 68.868 -0.071 0.000 0.864 48 T HN 0.150 nan 8.240 nan 0.000 0.455 49 L N -0.568 120.491 121.223 -0.274 0.000 2.072 49 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 49 L C 1.918 178.712 176.870 -0.128 0.000 1.079 49 L CA 0.786 55.479 54.840 -0.245 0.000 0.752 49 L CB -0.355 41.505 42.059 -0.332 0.000 0.906 49 L HN 0.209 nan 8.230 nan 0.000 0.436 50 L N -0.997 120.168 121.223 -0.098 0.000 2.334 50 L HA 0.017 4.357 4.340 -0.000 0.000 0.195 50 L C 2.673 179.519 176.870 -0.039 0.000 1.281 50 L CA 1.612 56.420 54.840 -0.054 0.000 1.004 50 L CB -1.229 40.809 42.059 -0.036 0.000 1.119 50 L HN 0.197 nan 8.230 nan 0.000 0.575 51 S N 0.086 115.769 115.700 -0.028 0.000 2.389 51 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 51 S C 1.105 175.693 174.600 -0.019 0.000 1.052 51 S CA 1.372 59.562 58.200 -0.018 0.000 1.053 51 S CB -1.090 62.104 63.200 -0.010 0.000 0.886 51 S HN 0.252 nan 8.310 nan 0.000 0.456 52 L N 1.020 122.227 121.223 -0.026 0.000 2.556 52 L HA 0.513 4.853 4.340 -0.000 0.000 0.245 52 L C 0.434 177.284 176.870 -0.033 0.000 1.174 52 L CA -0.326 54.500 54.840 -0.024 0.000 1.117 52 L CB 0.670 42.717 42.059 -0.019 0.000 1.409 52 L HN 0.362 nan 8.230 nan 0.000 0.411 53 M N -0.348 119.234 119.600 -0.029 0.000 1.749 53 M HA 0.059 4.539 4.480 -0.000 0.000 0.171 53 M C 0.914 177.202 176.300 -0.021 0.000 1.726 53 M CA 1.147 56.428 55.300 -0.030 0.000 0.826 53 M CB -0.116 32.459 32.600 -0.041 0.000 1.588 53 M HN 0.340 nan 8.290 nan 0.000 0.624 54 D N 1.720 122.109 120.400 -0.019 0.000 3.523 54 D HA -0.374 4.266 4.640 -0.000 0.000 0.258 54 D C 1.600 177.894 176.300 -0.011 0.000 1.189 54 D CA 2.973 56.965 54.000 -0.013 0.000 0.935 54 D CB -1.670 39.124 40.800 -0.011 0.000 1.003 54 D HN 0.592 nan 8.370 nan 0.000 0.545 55 A N 0.487 123.301 122.820 -0.010 0.000 1.984 55 A HA 0.002 4.322 4.320 -0.000 0.000 0.224 55 A C 1.692 179.271 177.584 -0.008 0.000 1.256 55 A CA 3.389 55.421 52.037 -0.008 0.000 0.679 55 A CB -1.785 17.211 19.000 -0.008 0.000 0.829 55 A HN 0.997 nan 8.150 nan 0.000 0.483 56 W N -1.152 120.142 121.300 -0.010 0.000 2.417 56 W HA 0.747 5.407 4.660 -0.000 0.000 0.315 56 W C -0.092 176.421 176.519 -0.010 0.000 1.045 56 W CA -0.972 56.367 57.345 -0.009 0.000 1.221 56 W CB -0.038 29.416 29.460 -0.010 0.000 1.309 56 W HN 0.891 nan 8.180 nan 0.000 0.453 57 A N 2.653 125.468 122.820 -0.008 0.000 2.330 57 A HA 1.058 5.378 4.320 -0.000 0.000 0.329 57 A C 0.375 177.955 177.584 -0.007 0.000 1.135 57 A CA -0.337 51.696 52.037 -0.007 0.000 0.817 57 A CB 1.606 20.602 19.000 -0.006 0.000 1.269 57 A HN 2.671 nan 8.150 nan 0.000 0.469 58 G N 0.106 108.902 108.800 -0.006 0.000 2.378 58 G HA2 0.419 4.379 3.960 -0.000 0.000 0.302 58 G HA3 0.419 4.379 3.960 -0.000 0.000 0.302 58 G C -2.696 172.201 174.900 -0.005 0.000 1.669 58 G CA -0.277 44.820 45.100 -0.005 0.000 0.920 58 G HN 0.332 nan 8.290 nan 0.000 0.697 59 P HA -0.078 nan 4.420 nan 0.000 0.217 59 P C 2.043 179.342 177.300 -0.003 0.000 1.148 59 P CA 1.085 64.184 63.100 -0.002 0.000 0.828 59 P CB 0.303 32.003 31.700 -0.001 0.000 0.783 60 V N -0.873 119.039 119.914 -0.004 0.000 2.379 60 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 60 V C 2.459 178.549 176.094 -0.006 0.000 1.044 60 V CA 1.411 63.708 62.300 -0.004 0.000 1.036 60 V CB -1.127 30.693 31.823 -0.005 0.000 0.664 60 V HN -0.034 nan 8.190 nan 0.000 0.453 61 V N -0.149 119.760 119.914 -0.008 0.000 2.324 61 V HA -0.390 3.729 4.120 -0.000 0.000 0.250 61 V C 2.335 178.421 176.094 -0.012 0.000 1.060 61 V CA 2.789 65.082 62.300 -0.012 0.000 1.042 61 V CB -0.586 31.229 31.823 -0.013 0.000 0.650 61 V HN 0.566 nan 8.190 nan 0.000 0.450 62 M N -0.684 118.911 119.600 -0.008 0.000 2.200 62 M HA -0.202 4.277 4.480 -0.000 0.000 0.265 62 M C 2.349 178.648 176.300 -0.001 0.000 1.066 62 M CA 1.814 57.111 55.300 -0.005 0.000 1.127 62 M CB -0.202 32.397 32.600 -0.002 0.000 1.379 62 M HN 0.374 nan 8.290 nan 0.000 0.420 63 Q N 0.219 120.019 119.800 0.000 0.000 2.135 63 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 63 Q C 1.696 177.699 176.000 0.006 0.000 0.981 63 Q CA 1.523 57.328 55.803 0.004 0.000 0.856 63 Q CB 0.052 28.791 28.738 0.002 0.000 0.902 63 Q HN 0.446 nan 8.270 nan 0.000 0.425 64 L N -0.171 121.053 121.223 0.001 0.000 2.049 64 L HA -0.078 4.262 4.340 -0.000 0.000 0.203 64 L C 2.418 179.290 176.870 0.003 0.000 1.074 64 L CA 1.650 56.491 54.840 0.001 0.000 0.749 64 L CB -1.007 41.048 42.059 -0.007 0.000 0.907 64 L HN 0.334 nan 8.230 nan 0.000 0.439 65 M N -0.156 119.438 119.600 -0.010 0.000 2.192 65 M HA -0.281 4.199 4.480 -0.000 0.000 0.259 65 M C 2.111 178.416 176.300 0.007 0.000 1.071 65 M CA 2.087 57.376 55.300 -0.018 0.000 1.082 65 M CB -0.082 32.502 32.600 -0.026 0.000 1.373 65 M HN 0.486 nan 8.290 nan 0.000 0.408 66 E N -0.701 119.509 120.200 0.016 0.000 2.140 66 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 66 E C 1.815 178.442 176.600 0.046 0.000 0.973 66 E CA 0.867 57.285 56.400 0.029 0.000 0.829 66 E CB -0.422 29.291 29.700 0.022 0.000 0.781 66 E HN 0.526 nan 8.360 nan 0.000 0.466 67 A N 1.539 124.383 122.820 0.041 0.000 2.067 67 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 67 A C 2.338 179.971 177.584 0.083 0.000 1.158 67 A CA 1.234 53.300 52.037 0.050 0.000 0.661 67 A CB -0.507 18.512 19.000 0.030 0.000 0.801 67 A HN 0.404 nan 8.150 nan 0.000 0.452 68 A N -0.444 122.437 122.820 0.103 0.000 2.206 68 A HA 0.040 4.360 4.320 -0.000 0.000 0.211 68 A C 1.907 179.644 177.584 0.255 0.000 1.158 68 A CA 1.012 53.165 52.037 0.193 0.000 0.761 68 A CB -0.280 18.833 19.000 0.189 0.000 0.801 68 A HN 0.521 nan 8.150 nan 0.000 0.473 69 K N 0.008 120.510 120.400 0.170 0.000 2.009 69 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 69 K C -0.714 175.999 176.600 0.190 0.000 1.049 69 K CA 1.772 58.157 56.287 0.162 0.000 0.929 69 K CB -1.141 31.421 32.500 0.104 0.000 0.714 69 K HN 0.296 nan 8.250 nan 0.000 0.440 70 P HA -0.207 nan 4.420 nan 0.000 0.216 70 P C 1.225 178.679 177.300 0.257 0.000 1.157 70 P CA 1.272 64.481 63.100 0.183 0.000 0.880 70 P CB -0.046 31.742 31.700 0.147 0.000 0.791 71 F N 0.552 120.590 119.950 0.147 0.000 2.146 71 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 71 F C 2.007 177.984 175.800 0.296 0.000 1.096 71 F CA 1.233 59.335 58.000 0.170 0.000 1.275 71 F CB -0.758 38.280 39.000 0.063 0.000 1.008 71 F HN -0.244 nan 8.300 nan 0.000 0.480 72 V N -0.666 119.509 119.914 0.434 0.000 2.407 72 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 72 V C 2.468 178.659 176.094 0.160 0.000 1.055 72 V CA 2.187 64.686 62.300 0.332 0.000 1.049 72 V CB -1.171 30.863 31.823 0.351 0.000 0.662 72 V HN 0.421 nan 8.190 nan 0.000 0.455 73 R N -0.950 119.644 120.500 0.156 0.000 2.092 73 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 73 R C 2.074 178.420 176.300 0.077 0.000 1.119 73 R CA 1.864 58.025 56.100 0.102 0.000 0.970 73 R CB -0.452 29.915 30.300 0.110 0.000 0.864 73 R HN 0.748 nan 8.270 nan 0.000 0.440 74 W N 0.849 122.087 121.300 -0.104 0.000 2.358 74 W HA -0.208 4.452 4.660 -0.000 0.000 0.303 74 W C 1.608 177.998 176.519 -0.215 0.000 1.208 74 W CA 0.848 58.098 57.345 -0.159 0.000 1.274 74 W CB -0.309 29.017 29.460 -0.222 0.000 1.138 74 W HN 0.082 nan 8.180 nan 0.000 0.515 75 L N 0.817 121.950 121.223 -0.150 0.000 2.012 75 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 75 L C 2.523 179.226 176.870 -0.279 0.000 1.073 75 L CA 2.698 57.351 54.840 -0.312 0.000 0.748 75 L CB -1.391 40.588 42.059 -0.134 0.000 0.891 75 L HN -0.034 nan 8.230 nan 0.000 0.431 76 T N -0.765 113.705 114.554 -0.141 0.000 2.720 76 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 76 T C 1.495 176.102 174.700 -0.155 0.000 1.037 76 T CA 1.611 63.650 62.100 -0.102 0.000 1.144 76 T CB -0.344 68.502 68.868 -0.036 0.000 0.864 76 T HN 0.390 nan 8.240 nan 0.000 0.444 77 D N 0.780 121.052 120.400 -0.212 0.000 2.144 77 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 77 D C 2.100 178.219 176.300 -0.301 0.000 0.978 77 D CA 0.566 54.428 54.000 -0.229 0.000 0.833 77 D CB -0.349 40.323 40.800 -0.214 0.000 0.961 77 D HN 0.236 nan 8.370 nan 0.000 0.470 78 L N 0.699 121.614 121.223 -0.515 0.000 2.046 78 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 78 L C 2.572 179.350 176.870 -0.154 0.000 1.077 78 L CA 1.474 56.059 54.840 -0.425 0.000 0.747 78 L CB -0.459 41.105 42.059 -0.825 0.000 0.896 78 L HN 0.115 nan 8.230 nan 0.000 0.432 79 C N -1.537 117.664 119.300 -0.166 0.000 2.413 79 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 79 C C 2.645 177.612 174.990 -0.037 0.000 1.248 79 C CA 1.158 60.136 59.018 -0.067 0.000 1.742 79 C CB -0.870 26.833 27.740 -0.061 0.000 2.017 79 C HN 0.488 nan 8.230 nan 0.000 0.481 80 V N 0.432 120.305 119.914 -0.068 0.000 2.343 80 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 80 V C 2.594 178.649 176.094 -0.065 0.000 1.051 80 V CA 2.433 64.696 62.300 -0.061 0.000 1.036 80 V CB -0.973 30.804 31.823 -0.076 0.000 0.654 80 V HN 0.662 nan 8.190 nan 0.000 0.451 81 Q N -0.677 119.074 119.800 -0.081 0.000 2.167 81 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 81 Q C 2.253 178.233 176.000 -0.033 0.000 0.970 81 Q CA 1.396 57.117 55.803 -0.135 0.000 0.855 81 Q CB -0.078 28.532 28.738 -0.213 0.000 0.911 81 Q HN 0.592 nan 8.270 nan 0.000 0.438 82 L N 0.189 121.498 121.223 0.144 0.000 2.056 82 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 82 L C 2.512 179.445 176.870 0.105 0.000 1.078 82 L CA 1.383 56.362 54.840 0.232 0.000 0.749 82 L CB -0.390 41.803 42.059 0.224 0.000 0.901 82 L HN 0.309 nan 8.230 nan 0.000 0.433 83 S N -1.144 114.584 115.700 0.047 0.000 2.507 83 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 83 S C 1.529 176.123 174.600 -0.010 0.000 0.988 83 S CA 0.876 59.092 58.200 0.026 0.000 0.944 83 S CB -0.276 62.930 63.200 0.010 0.000 0.762 83 S HN 0.512 nan 8.310 nan 0.000 0.526 84 E N 0.778 120.944 120.200 -0.058 0.000 2.250 84 E HA 0.046 4.395 4.350 -0.000 0.000 0.192 84 E C 1.948 178.466 176.600 -0.137 0.000 0.986 84 E CA 0.588 56.930 56.400 -0.096 0.000 0.849 84 E CB -0.174 29.442 29.700 -0.139 0.000 0.797 84 E HN 0.388 nan 8.360 nan 0.000 0.482 85 V N 2.110 121.897 119.914 -0.213 0.000 2.252 85 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 85 V C 2.430 178.391 176.094 -0.221 0.000 1.056 85 V CA 1.932 64.000 62.300 -0.387 0.000 1.022 85 V CB -0.498 30.791 31.823 -0.890 0.000 0.641 85 V HN 0.277 nan 8.190 nan 0.000 0.445 86 E N 0.148 120.314 120.200 -0.057 0.000 2.097 86 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 86 E C 2.456 179.168 176.600 0.186 0.000 1.000 86 E CA 1.883 58.350 56.400 0.110 0.000 0.804 86 E CB -0.131 29.678 29.700 0.180 0.000 0.740 86 E HN 0.509 nan 8.360 nan 0.000 0.454 87 R N -0.170 120.383 120.500 0.089 0.000 2.073 87 R HA -0.142 4.197 4.340 -0.000 0.000 0.234 87 R C 2.394 178.723 176.300 0.048 0.000 1.134 87 R CA 1.476 57.621 56.100 0.074 0.000 0.952 87 R CB 0.062 30.366 30.300 0.006 0.000 0.850 87 R HN 0.101 nan 8.270 nan 0.000 0.433 88 Q N 0.240 120.025 119.800 -0.024 0.000 2.172 88 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 88 Q C 2.091 178.066 176.000 -0.042 0.000 0.964 88 Q CA 0.882 56.657 55.803 -0.047 0.000 0.855 88 Q CB -0.062 28.616 28.738 -0.100 0.000 0.918 88 Q HN 0.387 nan 8.270 nan 0.000 0.444 89 I N 0.129 120.660 120.570 -0.063 0.000 2.226 89 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 89 I C 1.926 177.971 176.117 -0.120 0.000 1.100 89 I CA 1.465 62.706 61.300 -0.097 0.000 1.374 89 I CB -1.336 36.585 38.000 -0.131 0.000 1.057 89 I HN 0.271 nan 8.210 nan 0.000 0.413 90 H N 0.257 119.310 119.070 -0.027 0.000 2.421 90 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 90 H C 2.281 177.569 175.328 -0.066 0.000 1.087 90 H CA 1.479 57.503 56.048 -0.041 0.000 1.330 90 H CB 0.102 29.842 29.762 -0.036 0.000 1.388 90 H HN 0.384 nan 8.280 nan 0.000 0.526 91 E N 0.415 120.645 120.200 0.050 0.000 2.047 91 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 91 E C 1.809 178.407 176.600 -0.002 0.000 0.987 91 E CA 0.844 57.248 56.400 0.007 0.000 0.799 91 E CB 0.163 29.877 29.700 0.023 0.000 0.752 91 E HN 0.288 nan 8.360 nan 0.000 0.449 92 I N 1.173 121.750 120.570 0.012 0.000 2.113 92 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 92 I C 2.577 178.744 176.117 0.084 0.000 1.064 92 I CA 1.049 62.380 61.300 0.051 0.000 1.320 92 I CB -1.414 36.597 38.000 0.018 0.000 1.028 92 I HN 0.100 nan 8.210 nan 0.000 0.406 93 V N 1.046 120.966 119.914 0.009 0.000 2.343 93 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 93 V C 2.800 178.869 176.094 -0.043 0.000 1.051 93 V CA 2.140 64.448 62.300 0.015 0.000 1.036 93 V CB -0.848 30.941 31.823 -0.056 0.000 0.654 93 V HN 0.433 nan 8.190 nan 0.000 0.451 94 R N 0.460 120.842 120.500 -0.196 0.000 2.081 94 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 94 R C 2.266 178.100 176.300 -0.777 0.000 1.131 94 R CA 1.705 57.471 56.100 -0.555 0.000 0.960 94 R CB -0.476 29.454 30.300 -0.616 0.000 0.856 94 R HN 0.450 nan 8.270 nan 0.000 0.436 95 A N 0.383 123.005 122.820 -0.331 0.000 1.902 95 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 95 A C 2.064 179.611 177.584 -0.062 0.000 1.181 95 A CA 1.421 53.468 52.037 0.018 0.000 0.623 95 A CB -0.987 18.195 19.000 0.304 0.000 0.818 95 A HN 0.682 nan 8.150 nan 0.000 0.443 96 Y N 0.679 120.888 120.300 -0.151 0.000 2.165 96 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 96 Y C 2.145 177.851 175.900 -0.323 0.000 1.155 96 Y CA 2.328 60.167 58.100 -0.435 0.000 1.164 96 Y CB -0.428 37.954 38.460 -0.130 0.000 0.978 96 Y HN 0.373 nan 8.280 nan 0.000 0.513 97 E N -0.163 119.734 120.200 -0.505 0.000 2.118 97 E HA -0.201 4.148 4.350 -0.000 0.000 0.195 97 E C 1.835 178.289 176.600 -0.243 0.000 0.992 97 E CA 1.930 58.044 56.400 -0.477 0.000 0.804 97 E CB -0.468 29.017 29.700 -0.359 0.000 0.741 97 E HN 0.607 nan 8.360 nan 0.000 0.458 98 W N 0.172 121.344 121.300 -0.213 0.000 2.381 98 W HA 0.071 4.731 4.660 -0.000 0.000 0.301 98 W C 2.332 178.744 176.519 -0.178 0.000 1.205 98 W CA 0.937 58.201 57.345 -0.136 0.000 1.285 98 W CB -1.280 28.128 29.460 -0.088 0.000 1.133 98 W HN 0.170 nan 8.180 nan 0.000 0.521 99 A N -0.231 122.501 122.820 -0.147 0.000 1.883 99 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 99 A C 2.061 179.458 177.584 -0.311 0.000 1.186 99 A CA 2.094 53.939 52.037 -0.320 0.000 0.624 99 A CB -1.524 17.016 19.000 -0.768 0.000 0.822 99 A HN 0.404 nan 8.150 nan 0.000 0.444 100 H N -1.442 117.313 119.070 -0.526 0.000 2.387 100 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 100 H C 2.058 177.331 175.328 -0.091 0.000 1.090 100 H CA 2.037 57.851 56.048 -0.389 0.000 1.332 100 H CB -0.316 29.095 29.762 -0.586 0.000 1.386 100 H HN 0.738 nan 8.280 nan 0.000 0.516 101 H N 0.100 119.172 119.070 0.004 0.000 2.436 101 H HA -0.056 4.500 4.556 -0.000 0.000 0.294 101 H C 0.772 176.090 175.328 -0.016 0.000 1.048 101 H CA 1.222 57.302 56.048 0.053 0.000 1.353 101 H CB 0.404 30.227 29.762 0.102 0.000 1.414 101 H HN 0.404 nan 8.280 nan 0.000 0.536 102 D N 0.075 120.485 120.400 0.017 0.000 2.346 102 D HA 0.003 4.642 4.640 -0.000 0.000 0.206 102 D C 0.869 177.095 176.300 -0.123 0.000 1.001 102 D CA 0.002 53.979 54.000 -0.038 0.000 0.871 102 D CB 0.224 41.034 40.800 0.017 0.000 0.943 102 D HN 0.180 nan 8.370 nan 0.000 0.518 103 M N 1.053 120.538 119.600 -0.192 0.000 2.252 103 M HA 0.021 4.501 4.480 -0.000 0.000 0.333 103 M C 0.116 176.296 176.300 -0.199 0.000 1.111 103 M CA -0.272 54.877 55.300 -0.251 0.000 1.140 103 M CB 0.734 33.049 32.600 -0.476 0.000 1.538 103 M HN -0.280 nan 8.290 nan 0.000 0.448 104 V N 6.230 126.003 119.914 -0.234 0.000 2.521 104 V HA 0.095 4.215 4.120 -0.000 0.000 0.286 104 V C -1.949 174.012 176.094 -0.222 0.000 1.034 104 V CA -1.219 60.893 62.300 -0.313 0.000 1.045 104 V CB 0.218 31.718 31.823 -0.538 0.000 0.974 104 V HN 0.676 nan 8.190 nan 0.000 0.480 105 P HA 0.120 nan 4.420 nan 0.000 0.268 105 P C 1.083 178.244 177.300 -0.232 0.000 1.204 105 P CA -0.006 63.011 63.100 -0.137 0.000 0.768 105 P CB 0.591 32.156 31.700 -0.225 0.000 0.842 106 L N 2.739 123.845 121.223 -0.195 0.000 2.021 106 L HA -0.329 4.010 4.340 -0.000 0.000 0.215 106 L C 2.401 178.919 176.870 -0.585 0.000 1.074 106 L CA 2.292 56.850 54.840 -0.469 0.000 0.760 106 L CB -1.050 40.779 42.059 -0.383 0.000 0.889 106 L HN 0.442 nan 8.230 nan 0.000 0.433 107 A N -0.625 122.033 122.820 -0.270 0.000 1.917 107 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 107 A C 2.186 179.729 177.584 -0.067 0.000 1.182 107 A CA 2.019 54.008 52.037 -0.080 0.000 0.633 107 A CB -0.546 18.428 19.000 -0.043 0.000 0.819 107 A HN 0.550 nan 8.150 nan 0.000 0.448 108 Q N -0.856 118.854 119.800 -0.151 0.000 2.167 108 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 108 Q C 2.004 178.003 176.000 -0.002 0.000 0.970 108 Q CA 1.390 57.129 55.803 -0.107 0.000 0.855 108 Q CB -0.267 28.306 28.738 -0.275 0.000 0.911 108 Q HN 0.785 nan 8.270 nan 0.000 0.438 109 I N -0.616 119.865 120.570 -0.149 0.000 2.286 109 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 109 I C 1.723 177.981 176.117 0.236 0.000 1.104 109 I CA 1.262 62.631 61.300 0.115 0.000 1.397 109 I CB -0.265 37.698 38.000 -0.062 0.000 1.072 109 I HN 0.219 nan 8.210 nan 0.000 0.417 110 Y N 0.698 121.074 120.300 0.126 0.000 2.200 110 Y HA -0.183 4.366 4.550 -0.000 0.000 0.290 110 Y C 2.508 178.459 175.900 0.085 0.000 1.137 110 Y CA 0.419 58.574 58.100 0.092 0.000 1.163 110 Y CB -0.387 38.102 38.460 0.049 0.000 0.988 110 Y HN 0.199 nan 8.280 nan 0.000 0.518 111 N N 0.413 119.251 118.700 0.230 0.000 2.166 111 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 111 N C 1.564 177.166 175.510 0.153 0.000 1.019 111 N CA 1.091 54.234 53.050 0.154 0.000 0.856 111 N CB -0.700 37.856 38.487 0.115 0.000 0.993 111 N HN 0.415 nan 8.380 nan 0.000 0.426 112 N N 1.183 120.016 118.700 0.221 0.000 2.120 112 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 112 N C 1.233 176.822 175.510 0.132 0.000 1.024 112 N CA 0.980 54.154 53.050 0.207 0.000 0.852 112 N CB 0.160 38.857 38.487 0.351 0.000 1.003 112 N HN 0.068 nan 8.380 nan 0.000 0.424 113 R N 0.930 121.519 120.500 0.148 0.000 2.090 113 R HA 0.110 4.450 4.340 -0.000 0.000 0.228 113 R C 2.234 178.557 176.300 0.038 0.000 1.110 113 R CA 0.952 57.088 56.100 0.060 0.000 0.973 113 R CB -1.436 28.909 30.300 0.075 0.000 0.869 113 R HN 0.320 nan 8.270 nan 0.000 0.440 114 A N 1.371 124.229 122.820 0.062 0.000 1.851 114 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 114 A C 2.187 179.772 177.584 0.003 0.000 1.195 114 A CA 1.772 53.826 52.037 0.028 0.000 0.622 114 A CB -0.569 18.455 19.000 0.040 0.000 0.831 114 A HN 0.424 nan 8.150 nan 0.000 0.444 115 E N -0.667 119.539 120.200 0.010 0.000 2.110 115 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 115 E C 2.307 178.880 176.600 -0.044 0.000 0.988 115 E CA 1.167 57.554 56.400 -0.021 0.000 0.804 115 E CB -0.136 29.560 29.700 -0.006 0.000 0.745 115 E HN 0.569 nan 8.360 nan 0.000 0.458 116 R N 0.348 120.834 120.500 -0.024 0.000 2.073 116 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 116 R C 2.374 178.649 176.300 -0.042 0.000 1.134 116 R CA 1.898 57.978 56.100 -0.034 0.000 0.952 116 R CB -0.183 30.100 30.300 -0.029 0.000 0.850 116 R HN 0.090 nan 8.270 nan 0.000 0.433 117 Q N 0.898 120.676 119.800 -0.036 0.000 2.084 117 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 117 Q C 1.959 177.931 176.000 -0.047 0.000 0.978 117 Q CA 1.786 57.569 55.803 -0.034 0.000 0.844 117 Q CB -0.211 28.511 28.738 -0.026 0.000 0.898 117 Q HN 0.510 nan 8.270 nan 0.000 0.426 118 I N -0.339 120.193 120.570 -0.063 0.000 2.286 118 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 118 I C 1.961 177.985 176.117 -0.154 0.000 1.115 118 I CA 0.829 62.074 61.300 -0.092 0.000 1.392 118 I CB -0.224 37.718 38.000 -0.096 0.000 1.065 118 I HN 0.224 nan 8.210 nan 0.000 0.418 119 L N 0.144 121.254 121.223 -0.187 0.000 2.027 119 L HA -0.201 4.138 4.340 -0.000 0.000 0.206 119 L C 2.545 179.364 176.870 -0.086 0.000 1.074 119 L CA 1.436 56.106 54.840 -0.284 0.000 0.745 119 L CB -0.457 41.461 42.059 -0.236 0.000 0.898 119 L HN 0.198 nan 8.230 nan 0.000 0.433 120 I N 0.118 120.670 120.570 -0.031 0.000 2.151 120 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 120 I C 2.208 178.339 176.117 0.022 0.000 1.080 120 I CA 1.414 62.723 61.300 0.015 0.000 1.339 120 I CB -0.414 37.587 38.000 0.001 0.000 1.039 120 I HN 0.304 nan 8.210 nan 0.000 0.409 121 D N 0.818 121.215 120.400 -0.004 0.000 2.172 121 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 121 D C 1.301 177.621 176.300 0.033 0.000 0.999 121 D CA 1.340 55.342 54.000 0.004 0.000 0.856 121 D CB -0.406 40.384 40.800 -0.015 0.000 0.934 121 D HN 0.431 nan 8.370 nan 0.000 0.453 122 N N 0.354 119.083 118.700 0.049 0.000 2.238 122 N HA -0.017 4.723 4.740 -0.000 0.000 0.222 122 N C 0.263 175.950 175.510 0.295 0.000 1.133 122 N CA -0.025 53.111 53.050 0.143 0.000 0.854 122 N CB 0.413 38.975 38.487 0.126 0.000 1.041 122 N HN 0.035 nan 8.380 nan 0.000 0.510 123 N N 0.777 119.613 118.700 0.228 0.000 2.279 123 N HA 0.201 4.941 4.740 -0.000 0.000 0.226 123 N C 1.209 176.779 175.510 0.101 0.000 1.126 123 N CA -0.220 52.970 53.050 0.234 0.000 0.846 123 N CB 0.236 38.856 38.487 0.221 0.000 1.050 123 N HN 0.086 nan 8.380 nan 0.000 0.502 124 A N -0.232 122.635 122.820 0.077 0.000 2.024 124 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 124 A C 1.590 179.184 177.584 0.017 0.000 1.164 124 A CA 0.995 53.055 52.037 0.039 0.000 0.643 124 A CB -0.359 18.661 19.000 0.034 0.000 0.806 124 A HN 0.417 nan 8.150 nan 0.000 0.451 125 L N -1.369 119.856 121.223 0.003 0.000 2.611 125 L HA 0.232 4.572 4.340 -0.000 0.000 0.229 125 L C 1.637 178.470 176.870 -0.061 0.000 1.137 125 L CA 0.378 55.197 54.840 -0.034 0.000 0.901 125 L CB -0.298 41.728 42.059 -0.056 0.000 1.098 125 L HN 0.541 nan 8.230 nan 0.000 0.456 126 G N 0.409 109.183 108.800 -0.042 0.000 2.166 126 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 126 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 126 G C 0.990 175.820 174.900 -0.116 0.000 0.986 126 G CA 0.903 45.975 45.100 -0.048 0.000 0.683 126 G HN 0.473 nan 8.290 nan 0.000 0.527 127 Q N -0.961 118.681 119.800 -0.262 0.000 2.167 127 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 127 Q C 1.626 177.318 176.000 -0.514 0.000 0.970 127 Q CA 1.256 56.766 55.803 -0.488 0.000 0.855 127 Q CB -0.086 28.161 28.738 -0.819 0.000 0.911 127 Q HN 0.724 nan 8.270 nan 0.000 0.438 128 F N -1.121 118.829 119.950 -0.001 0.000 2.639 128 F HA 0.173 4.700 4.527 0.000 0.000 0.302 128 F C 1.849 177.648 175.800 -0.002 0.000 1.097 128 F CA -0.179 57.821 58.000 -0.001 0.000 1.294 128 F CB 0.511 39.511 39.000 0.000 0.000 1.027 128 F HN -0.059 nan 8.300 nan 0.000 0.550 129 T N 0.293 114.914 114.554 0.112 0.000 2.759 129 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 129 T C 2.368 177.103 174.700 0.059 0.000 1.042 129 T CA 1.488 63.631 62.100 0.072 0.000 1.140 129 T CB -0.219 68.668 68.868 0.031 0.000 0.864 129 T HN 0.394 nan 8.240 nan 0.000 0.455 130 A N 1.336 124.187 122.820 0.053 0.000 1.873 130 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 130 A C 2.286 179.903 177.584 0.055 0.000 1.186 130 A CA 1.337 53.400 52.037 0.042 0.000 0.616 130 A CB -0.590 18.429 19.000 0.032 0.000 0.823 130 A HN 0.520 nan 8.150 nan 0.000 0.442 131 Q N -0.613 119.243 119.800 0.092 0.000 2.170 131 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 131 Q C 1.979 178.012 176.000 0.055 0.000 0.976 131 Q CA 1.365 57.219 55.803 0.085 0.000 0.858 131 Q CB -0.304 28.515 28.738 0.135 0.000 0.907 131 Q HN 0.749 nan 8.270 nan 0.000 0.433 132 I N 0.546 121.155 120.570 0.065 0.000 2.202 132 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 132 I C 2.418 178.547 176.117 0.020 0.000 1.091 132 I CA 0.934 62.255 61.300 0.035 0.000 1.368 132 I CB -0.392 37.635 38.000 0.044 0.000 1.058 132 I HN 0.138 nan 8.210 nan 0.000 0.410 133 A N 0.376 123.210 122.820 0.024 0.000 1.940 133 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 133 A C 1.970 179.556 177.584 0.004 0.000 1.176 133 A CA 2.069 54.113 52.037 0.012 0.000 0.631 133 A CB -0.586 18.421 19.000 0.011 0.000 0.814 133 A HN 0.371 nan 8.150 nan 0.000 0.446 134 D N -0.078 120.327 120.400 0.008 0.000 2.117 134 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 134 D C 1.947 178.235 176.300 -0.019 0.000 0.982 134 D CA 1.145 55.144 54.000 -0.002 0.000 0.828 134 D CB -0.231 40.574 40.800 0.009 0.000 0.967 134 D HN 0.475 nan 8.370 nan 0.000 0.464 135 L N 0.767 121.984 121.223 -0.010 0.000 2.109 135 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 135 L C 2.034 178.896 176.870 -0.014 0.000 1.086 135 L CA 0.732 55.560 54.840 -0.019 0.000 0.760 135 L CB -0.165 41.891 42.059 -0.005 0.000 0.910 135 L HN -0.136 nan 8.230 nan 0.000 0.437 136 D N -0.212 120.188 120.400 0.001 0.000 2.117 136 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 136 D C 2.130 178.446 176.300 0.027 0.000 0.987 136 D CA 1.139 55.156 54.000 0.028 0.000 0.829 136 D CB -0.025 40.784 40.800 0.014 0.000 0.961 136 D HN 0.339 nan 8.370 nan 0.000 0.460 137 Q N 0.473 120.263 119.800 -0.017 0.000 2.079 137 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 137 Q C 2.048 177.984 176.000 -0.106 0.000 0.974 137 Q CA 1.126 56.904 55.803 -0.041 0.000 0.840 137 Q CB 0.052 28.768 28.738 -0.037 0.000 0.898 137 Q HN 0.319 nan 8.270 nan 0.000 0.430 138 E N -0.621 119.475 120.200 -0.173 0.000 2.085 138 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 138 E C 1.790 177.949 176.600 -0.736 0.000 0.994 138 E CA 1.356 57.505 56.400 -0.419 0.000 0.801 138 E CB -0.268 29.197 29.700 -0.392 0.000 0.743 138 E HN 0.446 nan 8.360 nan 0.000 0.453 139 Y N 1.655 121.662 120.300 -0.488 0.000 2.163 139 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 139 Y C 1.827 177.718 175.900 -0.016 0.000 1.136 139 Y CA 2.074 60.013 58.100 -0.269 0.000 1.147 139 Y CB -0.133 38.313 38.460 -0.023 0.000 0.987 139 Y HN 0.078 nan 8.280 nan 0.000 0.509 140 D N 0.132 120.533 120.400 0.002 0.000 2.144 140 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 140 D C 1.691 177.977 176.300 -0.023 0.000 0.984 140 D CA 1.565 55.551 54.000 -0.023 0.000 0.834 140 D CB -0.338 40.443 40.800 -0.031 0.000 0.955 140 D HN 0.458 nan 8.370 nan 0.000 0.465 141 D N 0.056 120.411 120.400 -0.073 0.000 2.117 141 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 141 D C 1.986 178.360 176.300 0.122 0.000 0.987 141 D CA 0.522 54.517 54.000 -0.008 0.000 0.829 141 D CB -0.353 40.418 40.800 -0.047 0.000 0.961 141 D HN 0.183 nan 8.370 nan 0.000 0.460 142 F N 0.094 120.022 119.950 -0.036 0.000 2.202 142 F HA -0.146 4.381 4.527 -0.000 0.000 0.301 142 F C 2.257 178.016 175.800 -0.069 0.000 1.082 142 F CA -0.029 57.923 58.000 -0.080 0.000 1.313 142 F CB -1.051 37.863 39.000 -0.144 0.000 1.024 142 F HN 0.160 nan 8.300 nan 0.000 0.495 143 W N 1.845 123.080 121.300 -0.108 0.000 2.379 143 W HA -0.163 4.497 4.660 -0.000 0.000 0.307 143 W C 1.758 178.261 176.519 -0.026 0.000 1.200 143 W CA 1.739 59.011 57.345 -0.120 0.000 1.297 143 W CB -0.618 28.729 29.460 -0.188 0.000 1.140 143 W HN 0.035 nan 8.180 nan 0.000 0.507 144 D N 0.190 120.784 120.400 0.322 0.000 2.117 144 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 144 D C 1.786 178.174 176.300 0.146 0.000 0.982 144 D CA 1.896 56.023 54.000 0.212 0.000 0.828 144 D CB -0.542 40.327 40.800 0.113 0.000 0.967 144 D HN 0.212 nan 8.370 nan 0.000 0.464 145 E N 1.369 121.643 120.200 0.123 0.000 2.038 145 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 145 E C 1.491 178.114 176.600 0.039 0.000 1.000 145 E CA 1.533 57.979 56.400 0.077 0.000 0.803 145 E CB -0.183 29.569 29.700 0.087 0.000 0.750 145 E HN -0.004 nan 8.360 nan 0.000 0.448 146 D N -0.605 119.805 120.400 0.016 0.000 2.123 146 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 146 D C 1.835 178.137 176.300 0.004 0.000 0.992 146 D CA 1.610 55.582 54.000 -0.048 0.000 0.833 146 D CB -0.832 39.898 40.800 -0.116 0.000 0.954 146 D HN 0.388 nan 8.370 nan 0.000 0.455 147 G N 0.158 109.005 108.800 0.078 0.000 2.440 147 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 147 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 147 G C 1.667 176.652 174.900 0.141 0.000 1.154 147 G CA 1.000 46.194 45.100 0.157 0.000 0.767 147 G HN 0.249 nan 8.290 nan 0.000 0.552 148 E N 0.064 120.326 120.200 0.102 0.000 2.072 148 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 148 E C 2.660 179.299 176.600 0.064 0.000 0.982 148 E CA 0.645 57.095 56.400 0.084 0.000 0.803 148 E CB -0.383 29.355 29.700 0.063 0.000 0.755 148 E HN 0.153 nan 8.360 nan 0.000 0.453 149 V N 0.590 120.524 119.914 0.033 0.000 2.252 149 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 149 V C 2.437 178.552 176.094 0.036 0.000 1.056 149 V CA 2.142 64.449 62.300 0.011 0.000 1.022 149 V CB -0.520 31.274 31.823 -0.048 0.000 0.641 149 V HN 0.369 nan 8.190 nan 0.000 0.445 150 M N -0.365 119.239 119.600 0.006 0.000 2.175 150 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 150 M C 2.186 178.508 176.300 0.036 0.000 1.063 150 M CA 1.658 56.919 55.300 -0.065 0.000 1.119 150 M CB -0.764 31.698 32.600 -0.230 0.000 1.377 150 M HN 0.216 nan 8.290 nan 0.000 0.415 151 R N -0.228 120.362 120.500 0.151 0.000 2.081 151 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 151 R C 1.308 177.690 176.300 0.136 0.000 1.131 151 R CA 2.049 58.259 56.100 0.184 0.000 0.960 151 R CB -0.494 29.901 30.300 0.158 0.000 0.856 151 R HN 0.321 nan 8.270 nan 0.000 0.436 152 D N -0.395 120.078 120.400 0.123 0.000 2.178 152 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 152 D C 1.584 178.001 176.300 0.195 0.000 0.974 152 D CA 0.886 54.962 54.000 0.127 0.000 0.841 152 D CB -0.356 40.500 40.800 0.094 0.000 0.953 152 D HN 0.279 nan 8.370 nan 0.000 0.478 153 Y N 1.979 122.303 120.300 0.040 0.000 2.163 153 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 153 Y C 2.350 178.274 175.900 0.040 0.000 1.136 153 Y CA 1.341 59.464 58.100 0.039 0.000 1.147 153 Y CB -0.339 38.106 38.460 -0.026 0.000 0.987 153 Y HN -0.191 nan 8.280 nan 0.000 0.509 154 R N -0.423 120.049 120.500 -0.046 0.000 2.083 154 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 154 R C 2.044 178.342 176.300 -0.004 0.000 1.137 154 R CA 1.767 57.827 56.100 -0.067 0.000 0.951 154 R CB -0.472 29.902 30.300 0.123 0.000 0.851 154 R HN 0.333 nan 8.270 nan 0.000 0.434 155 L N 1.158 122.415 121.223 0.055 0.000 2.012 155 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 155 L C 2.501 179.405 176.870 0.056 0.000 1.073 155 L CA 1.767 56.641 54.840 0.056 0.000 0.748 155 L CB -0.921 41.179 42.059 0.069 0.000 0.891 155 L HN 0.215 nan 8.230 nan 0.000 0.431 156 R N -1.403 119.154 120.500 0.094 0.000 2.073 156 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 156 R C 2.199 178.539 176.300 0.067 0.000 1.134 156 R CA 1.258 57.428 56.100 0.117 0.000 0.952 156 R CB -0.498 29.933 30.300 0.220 0.000 0.850 156 R HN 0.205 nan 8.270 nan 0.000 0.433 157 V N 0.293 120.217 119.914 0.016 0.000 2.427 157 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 157 V C 2.414 178.486 176.094 -0.037 0.000 1.051 157 V CA 1.997 64.273 62.300 -0.041 0.000 1.048 157 V CB -0.309 31.402 31.823 -0.186 0.000 0.666 157 V HN 0.366 nan 8.190 nan 0.000 0.456 158 S N -0.255 115.426 115.700 -0.032 0.000 2.368 158 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 158 S C 1.856 176.448 174.600 -0.014 0.000 1.030 158 S CA 2.147 60.335 58.200 -0.020 0.000 0.999 158 S CB -0.392 62.805 63.200 -0.006 0.000 0.844 158 S HN 0.785 nan 8.310 nan 0.000 0.459 159 D N 0.559 120.959 120.400 -0.000 0.000 2.097 159 D HA -0.024 4.616 4.640 -0.000 0.000 0.195 159 D C 2.082 178.374 176.300 -0.014 0.000 0.989 159 D CA 1.435 55.435 54.000 -0.001 0.000 0.827 159 D CB -0.470 40.341 40.800 0.018 0.000 0.966 159 D HN 0.433 nan 8.370 nan 0.000 0.456 160 A N 0.130 122.945 122.820 -0.009 0.000 1.859 160 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 160 A C 2.124 179.678 177.584 -0.051 0.000 1.198 160 A CA 1.410 53.433 52.037 -0.023 0.000 0.629 160 A CB -1.058 17.936 19.000 -0.011 0.000 0.830 160 A HN 0.350 nan 8.150 nan 0.000 0.446 161 L N 0.969 122.163 121.223 -0.049 0.000 2.127 161 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 161 L C 2.929 179.755 176.870 -0.073 0.000 1.089 161 L CA 2.357 57.158 54.840 -0.063 0.000 0.757 161 L CB -1.004 41.026 42.059 -0.048 0.000 0.899 161 L HN 0.644 nan 8.230 nan 0.000 0.434 162 S N -1.750 113.915 115.700 -0.059 0.000 2.447 162 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 162 S C 1.781 176.331 174.600 -0.083 0.000 1.006 162 S CA 0.487 58.650 58.200 -0.062 0.000 0.957 162 S CB -0.238 62.937 63.200 -0.042 0.000 0.773 162 S HN 0.311 nan 8.310 nan 0.000 0.507 163 K N 1.167 121.513 120.400 -0.090 0.000 2.366 163 K HA 0.268 4.588 4.320 -0.000 0.000 0.198 163 K C 0.390 176.889 176.600 -0.168 0.000 1.044 163 K CA 0.133 56.353 56.287 -0.111 0.000 0.973 163 K CB -0.413 32.031 32.500 -0.094 0.000 0.767 163 K HN 0.470 nan 8.250 nan 0.000 0.475 164 L N 3.011 124.123 121.223 -0.185 0.000 2.334 164 L HA 0.113 4.453 4.340 -0.000 0.000 0.286 164 L C -0.119 176.576 176.870 -0.292 0.000 1.108 164 L CA -0.200 54.477 54.840 -0.273 0.000 0.875 164 L CB 0.159 42.070 42.059 -0.247 0.000 1.246 164 L HN -0.093 nan 8.230 nan 0.000 0.439 165 T N 3.724 118.066 114.554 -0.353 0.000 2.910 165 T HA 0.241 4.591 4.350 -0.000 0.000 0.293 165 T C -2.060 172.379 174.700 -0.434 0.000 1.015 165 T CA -1.058 60.852 62.100 -0.317 0.000 1.094 165 T CB 0.711 69.414 68.868 -0.275 0.000 0.968 165 T HN 0.362 nan 8.240 nan 0.000 0.521 166 P HA -0.007 nan 4.420 nan 0.000 0.266 166 P C -0.819 176.334 177.300 -0.246 0.000 1.193 166 P CA -0.269 62.699 63.100 -0.221 0.000 0.770 166 P CB 0.463 32.127 31.700 -0.061 0.000 0.836 167 W N 2.899 124.215 121.300 0.026 0.000 2.303 167 W HA 0.175 4.835 4.660 -0.000 0.000 0.318 167 W C 0.868 177.447 176.519 0.101 0.000 1.362 167 W CA -0.383 56.995 57.345 0.054 0.000 1.234 167 W CB 0.319 29.832 29.460 0.088 0.000 1.248 167 W HN 0.153 nan 8.180 nan 0.000 0.546 168 K N 3.183 123.792 120.400 0.348 0.000 2.118 168 K HA 0.712 5.032 4.320 -0.000 0.000 0.267 168 K C 0.145 177.041 176.600 0.492 0.000 0.991 168 K CA -0.962 55.516 56.287 0.318 0.000 0.916 168 K CB 1.032 33.683 32.500 0.252 0.000 1.041 168 K HN 0.476 nan 8.250 nan 0.000 0.455 169 A N 3.457 126.465 122.820 0.313 0.000 2.351 169 A HA 0.323 4.643 4.320 -0.000 0.000 0.257 169 A C -2.038 175.515 177.584 -0.052 0.000 1.087 169 A CA -1.233 50.910 52.037 0.177 0.000 0.798 169 A CB -0.380 18.658 19.000 0.063 0.000 1.033 169 A HN 0.550 nan 8.150 nan 0.000 0.488 170 P HA 0.351 nan 4.420 nan 0.000 0.277 170 P C -2.647 174.380 177.300 -0.455 0.000 1.240 170 P CA -1.138 61.186 63.100 -1.294 0.000 0.798 170 P CB 0.230 31.073 31.700 -1.427 0.000 0.979 171 P HA 0.359 nan 4.420 nan 0.000 0.278 171 P C -2.425 174.853 177.300 -0.037 0.000 1.258 171 P CA -1.804 61.253 63.100 -0.071 0.000 0.811 171 P CB -0.682 31.028 31.700 0.018 0.000 1.063 172 P HA 0.329 nan 4.420 nan 0.000 0.276 172 P C -0.194 177.085 177.300 -0.036 0.000 1.244 172 P CA -0.284 62.781 63.100 -0.058 0.000 0.801 172 P CB 0.847 32.519 31.700 -0.046 0.000 1.006 173 I N 0.916 121.438 120.570 -0.081 0.000 2.373 173 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 173 I C 1.021 177.119 176.117 -0.032 0.000 1.124 173 I CA -0.273 60.998 61.300 -0.048 0.000 1.273 173 I CB -0.769 37.173 38.000 -0.096 0.000 1.578 173 I HN 0.545 nan 8.210 nan 0.000 0.572 174 A N 0.000 122.811 122.820 -0.014 0.000 2.254 174 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 174 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 174 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486