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 1xgp_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDIVLTQSPA TLSVTPGDSV SLScRASQSI SNNLHWYQQK SHESPRLLIK DATA SEQUENCE YASQSISGIP SRFSGSGSGT DFTLSINSVE TEDFGMYFcQ QSNSWPYTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 1 D N 1.475 121.858 120.400 -0.028 0.000 2.382 1 D HA 0.403 5.043 4.640 -0.000 0.000 0.240 1 D C -0.143 176.137 176.300 -0.034 0.000 1.146 1 D CA 0.134 54.105 54.000 -0.048 0.000 0.897 1 D CB 0.482 41.237 40.800 -0.074 0.000 1.197 1 D HN 0.323 nan 8.370 nan 0.000 0.432 2 I N 1.278 121.825 120.570 -0.039 0.000 2.471 2 I HA 0.000 4.170 4.170 -0.000 0.000 0.286 2 I C 0.079 176.176 176.117 -0.033 0.000 1.079 2 I CA -0.317 60.966 61.300 -0.029 0.000 1.398 2 I CB 0.682 38.662 38.000 -0.033 0.000 1.403 2 I HN -0.114 nan 8.210 nan 0.000 0.530 3 V N 7.988 127.893 119.914 -0.015 0.000 2.427 3 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 3 V C 0.135 176.227 176.094 -0.003 0.000 1.034 3 V CA -0.557 61.740 62.300 -0.006 0.000 0.893 3 V CB 1.488 33.314 31.823 0.005 0.000 0.982 3 V HN 0.449 nan 8.190 nan 0.000 0.452 4 L N 4.499 125.720 121.223 -0.004 0.000 2.305 4 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 4 L C 0.005 176.895 176.870 0.033 0.000 1.013 4 L CA -0.195 54.642 54.840 -0.004 0.000 0.819 4 L CB 1.806 43.832 42.059 -0.054 0.000 1.227 4 L HN 0.565 nan 8.230 nan 0.000 0.417 5 T N 2.831 117.414 114.554 0.047 0.000 2.758 5 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 5 T C -0.276 174.476 174.700 0.086 0.000 0.981 5 T CA -0.492 61.647 62.100 0.063 0.000 0.965 5 T CB 1.339 70.241 68.868 0.056 0.000 0.927 5 T HN 0.477 nan 8.240 nan 0.000 0.448 6 Q N 1.926 121.785 119.800 0.099 0.000 2.274 6 Q HA 0.676 5.016 4.340 -0.000 0.000 0.260 6 Q C -0.416 175.647 176.000 0.105 0.000 0.974 6 Q CA -0.776 55.106 55.803 0.131 0.000 0.876 6 Q CB 1.732 30.564 28.738 0.157 0.000 1.297 6 Q HN 0.798 nan 8.270 nan 0.000 0.446 7 S N 1.224 116.990 115.700 0.111 0.000 2.541 7 S HA 0.736 5.206 4.470 -0.000 0.000 0.271 7 S C -2.881 171.760 174.600 0.067 0.000 1.133 7 S CA -1.472 56.773 58.200 0.074 0.000 0.876 7 S CB 1.873 65.109 63.200 0.060 0.000 1.105 7 S HN 0.264 nan 8.310 nan 0.000 0.470 8 P HA 0.489 nan 4.420 nan 0.000 0.278 8 P C 0.869 178.189 177.300 0.033 0.000 1.266 8 P CA -0.535 62.584 63.100 0.031 0.000 0.807 8 P CB 0.429 32.140 31.700 0.019 0.000 1.094 9 A N -0.126 122.706 122.820 0.020 0.000 1.908 9 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 9 A C 1.186 178.777 177.584 0.011 0.000 1.181 9 A CA 2.202 54.247 52.037 0.013 0.000 0.627 9 A CB -1.144 17.854 19.000 -0.004 0.000 0.818 9 A HN 0.623 nan 8.150 nan 0.000 0.445 10 T N -1.929 112.631 114.554 0.009 0.000 2.903 10 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 10 T C -1.445 173.277 174.700 0.036 0.000 1.093 10 T CA -0.548 61.565 62.100 0.023 0.000 1.002 10 T CB 1.108 69.977 68.868 0.001 0.000 1.127 10 T HN 0.292 nan 8.240 nan 0.000 0.488 11 L N 2.777 124.040 121.223 0.066 0.000 2.476 11 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 11 L C -0.706 176.244 176.870 0.132 0.000 0.965 11 L CA -0.475 54.408 54.840 0.071 0.000 0.845 11 L CB 2.273 44.353 42.059 0.036 0.000 1.259 11 L HN 0.669 nan 8.230 nan 0.000 0.403 12 S N 3.405 119.189 115.700 0.139 0.000 2.438 12 S HA 0.709 5.179 4.470 -0.000 0.000 0.316 12 S C -0.524 174.185 174.600 0.182 0.000 1.084 12 S CA -0.558 57.764 58.200 0.203 0.000 1.107 12 S CB 1.372 64.714 63.200 0.236 0.000 0.981 12 S HN 0.444 nan 8.310 nan 0.000 0.466 13 V N 1.387 121.446 119.914 0.241 0.000 3.141 13 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 13 V C -0.348 175.880 176.094 0.223 0.000 1.157 13 V CA -0.817 61.599 62.300 0.194 0.000 1.041 13 V CB 1.757 33.667 31.823 0.146 0.000 1.071 13 V HN 0.554 nan 8.190 nan 0.000 0.441 14 T N 2.782 117.424 114.554 0.147 0.000 2.829 14 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 14 T C -2.768 172.028 174.700 0.161 0.000 0.990 14 T CA -1.084 61.089 62.100 0.121 0.000 1.028 14 T CB 1.426 70.323 68.868 0.047 0.000 0.951 14 T HN 0.723 nan 8.240 nan 0.000 0.460 15 P HA 0.217 nan 4.420 nan 0.000 0.262 15 P C 0.976 178.312 177.300 0.059 0.000 1.182 15 P CA 1.026 64.226 63.100 0.167 0.000 0.761 15 P CB 0.331 32.139 31.700 0.180 0.000 0.795 16 G N 2.108 110.915 108.800 0.011 0.000 2.316 16 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.203 16 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.203 16 G C -0.022 174.860 174.900 -0.029 0.000 0.999 16 G CA -0.407 44.684 45.100 -0.014 0.000 0.649 16 G HN 0.491 nan 8.290 nan 0.000 0.489 17 D N 0.874 121.262 120.400 -0.019 0.000 2.383 17 D HA 0.625 5.264 4.640 -0.000 0.000 0.248 17 D C 0.197 176.455 176.300 -0.070 0.000 1.170 17 D CA 0.304 54.285 54.000 -0.031 0.000 0.977 17 D CB 1.295 42.091 40.800 -0.007 0.000 1.120 17 D HN 0.146 nan 8.370 nan 0.000 0.481 18 S N -0.336 115.319 115.700 -0.075 0.000 2.537 18 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 18 S C -0.597 173.940 174.600 -0.105 0.000 1.092 18 S CA -0.723 57.412 58.200 -0.108 0.000 1.048 18 S CB 2.117 65.258 63.200 -0.098 0.000 1.053 18 S HN 0.270 nan 8.310 nan 0.000 0.501 19 V N 1.699 121.527 119.914 -0.144 0.000 3.078 19 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 19 V C -1.267 174.729 176.094 -0.163 0.000 1.138 19 V CA -0.370 61.846 62.300 -0.139 0.000 1.007 19 V CB 2.575 34.301 31.823 -0.160 0.000 1.045 19 V HN 0.844 nan 8.190 nan 0.000 0.432 20 S N 5.187 120.804 115.700 -0.138 0.000 2.647 20 S HA 0.664 5.134 4.470 -0.000 0.000 0.300 20 S C -0.981 173.540 174.600 -0.133 0.000 1.129 20 S CA -0.453 57.661 58.200 -0.143 0.000 1.029 20 S CB 1.147 64.294 63.200 -0.089 0.000 1.007 20 S HN 0.606 nan 8.310 nan 0.000 0.484 21 L N 2.353 123.456 121.223 -0.200 0.000 2.309 21 L HA 0.632 4.972 4.340 -0.000 0.000 0.282 21 L C 0.379 177.265 176.870 0.027 0.000 1.036 21 L CA -0.567 54.200 54.840 -0.122 0.000 0.806 21 L CB 1.763 43.684 42.059 -0.229 0.000 1.220 21 L HN 0.558 nan 8.230 nan 0.000 0.429 22 S N 1.743 117.541 115.700 0.165 0.000 2.549 22 S HA 0.577 5.047 4.470 -0.000 0.000 0.297 22 S C -0.908 173.919 174.600 0.379 0.000 1.115 22 S CA -0.479 57.877 58.200 0.262 0.000 1.059 22 S CB 1.451 64.739 63.200 0.148 0.000 1.046 22 S HN 0.752 nan 8.310 nan 0.000 0.506 23 c N 5.146 123.983 118.600 0.394 0.000 2.599 23 c HA 0.758 5.328 4.570 -0.000 0.000 0.354 23 c C -1.266 172.975 174.090 0.252 0.000 1.092 23 c CA -0.551 55.929 56.329 0.252 0.000 1.280 23 c CB 0.241 42.777 42.510 0.043 0.000 1.829 23 c HN 1.002 nan 8.230 nan 0.000 0.454 24 R N 3.434 124.034 120.500 0.166 0.000 2.494 24 R HA 0.801 5.140 4.340 -0.000 0.000 0.305 24 R C -0.193 176.176 176.300 0.116 0.000 0.959 24 R CA 0.031 56.228 56.100 0.162 0.000 0.864 24 R CB 1.761 32.126 30.300 0.107 0.000 1.159 24 R HN 0.934 nan 8.270 nan 0.000 0.446 25 A N 0.997 123.905 122.820 0.146 0.000 2.306 25 A HA 0.352 4.671 4.320 -0.000 0.000 0.314 25 A C 0.807 178.431 177.584 0.066 0.000 1.164 25 A CA -0.293 51.794 52.037 0.084 0.000 0.822 25 A CB 0.832 19.895 19.000 0.105 0.000 1.130 25 A HN 0.879 nan 8.150 nan 0.000 0.496 26 S N 1.280 117.002 115.700 0.037 0.000 2.474 26 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 26 S C 0.537 175.156 174.600 0.031 0.000 0.997 26 S CA 0.943 59.161 58.200 0.030 0.000 0.949 26 S CB -0.270 62.941 63.200 0.018 0.000 0.766 26 S HN 0.746 nan 8.310 nan 0.000 0.517 27 Q N 0.427 120.250 119.800 0.038 0.000 2.416 27 Q HA 0.513 4.852 4.340 -0.000 0.000 0.281 27 Q C -1.157 174.879 176.000 0.060 0.000 1.067 27 Q CA -0.578 55.249 55.803 0.039 0.000 0.809 27 Q CB 1.969 30.724 28.738 0.029 0.000 1.418 27 Q HN 0.175 nan 8.270 nan 0.000 0.411 28 S N 1.268 117.003 115.700 0.058 0.000 2.537 28 S HA 0.195 4.665 4.470 -0.000 0.000 0.286 28 S C 0.475 175.129 174.600 0.090 0.000 1.299 28 S CA -0.111 58.137 58.200 0.079 0.000 1.067 28 S CB 0.015 63.247 63.200 0.053 0.000 0.864 28 S HN 0.586 nan 8.310 nan 0.000 0.494 29 I N 1.543 122.199 120.570 0.142 0.000 3.813 29 I HA 0.341 4.511 4.170 -0.000 0.000 0.323 29 I C 0.647 176.852 176.117 0.147 0.000 1.536 29 I CA -0.714 60.648 61.300 0.104 0.000 1.083 29 I CB -0.521 37.489 38.000 0.017 0.000 1.265 29 I HN 0.617 nan 8.210 nan 0.000 0.507 30 S N 3.371 119.173 115.700 0.170 0.000 4.150 30 S HA -0.374 4.096 4.470 -0.000 0.000 0.551 30 S C 0.950 175.709 174.600 0.266 0.000 1.874 30 S CA 2.440 60.734 58.200 0.157 0.000 4.241 30 S CB -1.228 62.031 63.200 0.098 0.000 0.292 30 S HN 0.956 nan 8.310 nan 0.000 0.469 31 N N 1.444 120.266 118.700 0.203 0.000 2.204 31 N HA 0.250 4.989 4.740 -0.000 0.000 0.219 31 N C -0.506 175.079 175.510 0.125 0.000 1.151 31 N CA -0.054 53.143 53.050 0.245 0.000 0.867 31 N CB -0.177 38.424 38.487 0.191 0.000 1.043 31 N HN 0.468 nan 8.380 nan 0.000 0.516 32 N N 1.435 120.150 118.700 0.024 0.000 3.259 32 N HA 0.118 4.858 4.740 -0.000 0.000 0.308 32 N C -1.320 173.820 175.510 -0.617 0.000 1.334 32 N CA -0.082 52.877 53.050 -0.153 0.000 1.202 32 N CB 0.384 38.877 38.487 0.008 0.000 1.485 32 N HN 0.290 nan 8.380 nan 0.000 0.549 33 L N 1.492 122.187 121.223 -0.880 0.000 2.385 33 L HA 0.447 4.787 4.340 -0.000 0.000 0.273 33 L C -1.112 175.090 176.870 -1.113 0.000 0.990 33 L CA -0.578 53.608 54.840 -1.090 0.000 0.821 33 L CB 1.122 42.271 42.059 -1.516 0.000 1.279 33 L HN 0.375 nan 8.230 nan 0.000 0.412 34 H N 2.971 121.697 119.070 -0.573 0.000 2.622 34 H HA 0.326 4.882 4.556 -0.000 0.000 0.363 34 H C -1.525 173.515 175.328 -0.480 0.000 1.151 34 H CA -0.403 55.365 56.048 -0.465 0.000 1.184 34 H CB 1.500 30.981 29.762 -0.468 0.000 1.643 34 H HN 0.590 nan 8.280 nan 0.000 0.531 35 W N 1.742 122.951 121.300 -0.152 0.000 2.529 35 W HA 0.385 5.045 4.660 -0.000 0.000 0.321 35 W C -0.810 175.586 176.519 -0.205 0.000 1.047 35 W CA -0.499 56.809 57.345 -0.061 0.000 1.216 35 W CB 0.937 30.402 29.460 0.008 0.000 1.357 35 W HN 0.422 nan 8.180 nan 0.000 0.489 36 Y N 1.499 122.018 120.300 0.364 0.000 2.485 36 Y HA 0.367 4.917 4.550 -0.000 0.000 0.345 36 Y C 0.063 176.050 175.900 0.144 0.000 0.998 36 Y CA -1.222 57.014 58.100 0.225 0.000 1.059 36 Y CB 2.148 40.755 38.460 0.246 0.000 1.234 36 Y HN 0.301 nan 8.280 nan 0.000 0.461 37 Q N 2.608 122.469 119.800 0.101 0.000 2.342 37 Q HA 0.448 4.788 4.340 -0.000 0.000 0.267 37 Q C -1.630 174.315 176.000 -0.093 0.000 1.038 37 Q CA -0.917 54.709 55.803 -0.296 0.000 0.832 37 Q CB 2.025 30.500 28.738 -0.439 0.000 1.323 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 3.480 123.199 119.800 -0.136 0.000 2.295 38 Q HA 0.335 4.675 4.340 -0.000 0.000 0.259 38 Q C -1.505 174.472 176.000 -0.037 0.000 0.966 38 Q CA -0.564 55.238 55.803 -0.001 0.000 0.763 38 Q CB 1.418 30.246 28.738 0.150 0.000 1.283 38 Q HN 0.506 nan 8.270 nan 0.000 0.445 39 K N 1.283 121.669 120.400 -0.024 0.000 2.098 39 K HA 0.313 4.633 4.320 -0.000 0.000 0.257 39 K C 0.030 176.629 176.600 -0.001 0.000 0.999 39 K CA -0.431 55.850 56.287 -0.008 0.000 0.924 39 K CB 1.234 33.739 32.500 0.009 0.000 1.028 39 K HN 0.794 nan 8.250 nan 0.000 0.466 40 S N 0.778 116.451 115.700 -0.044 0.000 2.558 40 S HA -0.071 4.399 4.470 -0.000 0.000 0.293 40 S C 0.183 174.735 174.600 -0.080 0.000 1.292 40 S CA 0.134 58.248 58.200 -0.143 0.000 1.063 40 S CB -0.374 62.623 63.200 -0.339 0.000 0.831 40 S HN 0.882 nan 8.310 nan 0.000 0.499 41 H N -0.784 118.306 119.070 0.033 0.000 2.921 41 H HA -0.147 4.409 4.556 -0.000 0.000 0.281 41 H C -0.160 175.179 175.328 0.018 0.000 1.165 41 H CA 1.072 57.134 56.048 0.023 0.000 1.151 41 H CB -1.509 28.267 29.762 0.023 0.000 1.311 41 H HN 0.828 nan 8.280 nan 0.000 0.361 42 E N 0.431 120.701 120.200 0.116 0.000 2.393 42 E HA 0.417 4.767 4.350 -0.000 0.000 0.273 42 E C -0.317 176.308 176.600 0.041 0.000 0.918 42 E CA -0.390 56.050 56.400 0.067 0.000 0.773 42 E CB 1.963 31.694 29.700 0.051 0.000 1.275 42 E HN 0.241 nan 8.360 nan 0.000 0.451 43 S N 0.835 116.550 115.700 0.025 0.000 2.632 43 S HA 0.467 4.937 4.470 -0.000 0.000 0.267 43 S C -2.447 172.159 174.600 0.011 0.000 1.276 43 S CA -1.257 56.945 58.200 0.003 0.000 0.998 43 S CB 0.649 63.848 63.200 -0.003 0.000 0.953 43 S HN 0.157 nan 8.310 nan 0.000 0.547 44 P HA 0.264 nan 4.420 nan 0.000 0.269 44 P C -0.634 176.740 177.300 0.125 0.000 1.209 44 P CA -0.244 62.879 63.100 0.039 0.000 0.776 44 P CB 0.379 32.015 31.700 -0.106 0.000 0.876 45 R N 2.654 123.272 120.500 0.197 0.000 2.561 45 R HA 0.437 4.777 4.340 -0.000 0.000 0.297 45 R C -1.212 175.199 176.300 0.185 0.000 0.969 45 R CA -1.062 55.133 56.100 0.160 0.000 0.879 45 R CB 0.822 31.140 30.300 0.030 0.000 1.178 45 R HN 0.333 nan 8.270 nan 0.000 0.445 46 L N 5.771 127.043 121.223 0.080 0.000 2.410 46 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 46 L C -0.166 176.582 176.870 -0.202 0.000 1.144 46 L CA 0.553 55.214 54.840 -0.298 0.000 0.863 46 L CB 0.809 42.694 42.059 -0.291 0.000 1.140 46 L HN 0.850 nan 8.230 nan 0.000 0.463 47 L N 5.173 126.266 121.223 -0.217 0.000 2.445 47 L HA 0.324 4.664 4.340 -0.000 0.000 0.207 47 L C -0.016 176.812 176.870 -0.071 0.000 1.053 47 L CA 0.032 54.767 54.840 -0.175 0.000 0.841 47 L CB 0.196 42.099 42.059 -0.259 0.000 1.074 47 L HN 0.448 nan 8.230 nan 0.000 0.479 48 I N 0.999 121.565 120.570 -0.006 0.000 2.619 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 48 I C -0.728 175.424 176.117 0.059 0.000 1.100 48 I CA -0.445 60.903 61.300 0.081 0.000 1.043 48 I CB 2.080 40.203 38.000 0.204 0.000 1.239 48 I HN 0.152 nan 8.210 nan 0.000 0.420 49 K N 4.041 124.487 120.400 0.077 0.000 2.259 49 K HA 0.527 4.847 4.320 -0.000 0.000 0.249 49 K C -1.158 175.533 176.600 0.152 0.000 0.942 49 K CA -0.684 55.663 56.287 0.100 0.000 0.816 49 K CB 1.509 34.013 32.500 0.006 0.000 1.155 49 K HN 0.347 nan 8.250 nan 0.000 0.428 50 Y N 0.970 121.364 120.300 0.158 0.000 3.001 50 Y HA -0.338 4.212 4.550 -0.000 0.000 0.199 50 Y C 1.130 177.036 175.900 0.009 0.000 1.320 50 Y CA 1.063 59.147 58.100 -0.027 0.000 0.974 50 Y CB -2.456 36.044 38.460 0.066 0.000 1.291 50 Y HN 1.077 nan 8.280 nan 0.000 0.465 51 A N -1.286 121.563 122.820 0.048 0.000 2.066 51 A HA -0.402 3.918 4.320 -0.000 0.000 0.231 51 A C 1.731 179.479 177.584 0.272 0.000 0.465 51 A CA 3.049 55.221 52.037 0.225 0.000 1.110 51 A CB -2.017 17.199 19.000 0.361 0.000 1.434 51 A HN 1.765 nan 8.150 nan 0.000 0.706 52 S N -1.408 114.417 115.700 0.209 0.000 2.820 52 S HA 0.370 4.840 4.470 -0.000 0.000 0.265 52 S C 0.073 174.753 174.600 0.133 0.000 1.043 52 S CA 0.476 58.774 58.200 0.163 0.000 1.245 52 S CB 0.031 63.310 63.200 0.132 0.000 1.187 52 S HN 0.764 nan 8.310 nan 0.000 0.673 53 Q N 2.826 122.718 119.800 0.154 0.000 2.314 53 Q HA 0.466 4.806 4.340 -0.000 0.000 0.258 53 Q C -0.129 175.935 176.000 0.107 0.000 0.954 53 Q CA -0.171 55.711 55.803 0.131 0.000 0.890 53 Q CB 1.110 29.951 28.738 0.171 0.000 1.210 53 Q HN 0.577 nan 8.270 nan 0.000 0.410 54 S N 2.276 118.026 115.700 0.083 0.000 2.586 54 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 54 S C 0.068 174.702 174.600 0.057 0.000 1.281 54 S CA -0.827 57.415 58.200 0.069 0.000 1.035 54 S CB 0.812 64.049 63.200 0.063 0.000 0.962 54 S HN 0.436 nan 8.310 nan 0.000 0.512 55 I N 2.411 123.007 120.570 0.043 0.000 2.321 55 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 55 I C 0.812 176.948 176.117 0.032 0.000 0.998 55 I CA -0.329 60.988 61.300 0.028 0.000 1.227 55 I CB 1.049 39.049 38.000 0.001 0.000 1.368 55 I HN 0.815 nan 8.210 nan 0.000 0.466 56 S N 4.643 120.362 115.700 0.031 0.000 2.555 56 S HA 0.318 4.787 4.470 -0.000 0.000 0.293 56 S C 1.096 175.714 174.600 0.029 0.000 1.248 56 S CA 0.964 59.183 58.200 0.031 0.000 1.096 56 S CB -0.230 62.987 63.200 0.028 0.000 0.881 56 S HN 1.100 nan 8.310 nan 0.000 0.498 57 G N 4.265 113.086 108.800 0.035 0.000 2.211 57 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 57 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 57 G C -0.058 174.869 174.900 0.044 0.000 0.997 57 G CA -0.192 44.929 45.100 0.035 0.000 0.652 57 G HN 0.633 nan 8.290 nan 0.000 0.500 58 I N 2.124 122.725 120.570 0.052 0.000 2.353 58 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 58 I C -1.782 174.422 176.117 0.145 0.000 0.992 58 I CA -2.757 58.588 61.300 0.075 0.000 1.268 58 I CB 0.645 38.664 38.000 0.032 0.000 1.387 58 I HN -0.138 nan 8.210 nan 0.000 0.478 59 P HA -0.021 nan 4.420 nan 0.000 0.263 59 P C 0.987 178.396 177.300 0.180 0.000 1.175 59 P CA 0.204 63.423 63.100 0.199 0.000 0.761 59 P CB 0.486 32.334 31.700 0.248 0.000 0.794 60 S N 3.680 119.423 115.700 0.071 0.000 2.442 60 S HA -0.213 4.257 4.470 -0.000 0.000 0.236 60 S C 1.530 176.115 174.600 -0.024 0.000 1.007 60 S CA 0.733 58.955 58.200 0.036 0.000 0.965 60 S CB -0.633 62.573 63.200 0.010 0.000 0.773 60 S HN 0.580 nan 8.310 nan 0.000 0.504 61 R N -0.129 120.294 120.500 -0.128 0.000 2.241 61 R HA 0.069 4.408 4.340 -0.000 0.000 0.224 61 R C -0.420 175.667 176.300 -0.354 0.000 1.101 61 R CA 0.513 56.442 56.100 -0.284 0.000 0.995 61 R CB -0.693 29.351 30.300 -0.426 0.000 0.870 61 R HN 0.425 nan 8.270 nan 0.000 0.463 62 F N 2.049 121.966 119.950 -0.055 0.000 2.411 62 F HA 0.317 4.844 4.527 -0.000 0.000 0.350 62 F C 0.451 176.210 175.800 -0.069 0.000 1.114 62 F CA -0.359 57.597 58.000 -0.074 0.000 1.135 62 F CB 1.600 40.578 39.000 -0.036 0.000 1.120 62 F HN 0.089 nan 8.300 nan 0.000 0.495 63 S N 1.479 117.220 115.700 0.068 0.000 2.570 63 S HA 0.927 5.397 4.470 -0.000 0.000 0.270 63 S C -0.767 173.808 174.600 -0.040 0.000 1.149 63 S CA -0.765 57.449 58.200 0.022 0.000 0.837 63 S CB 1.733 64.933 63.200 -0.002 0.000 1.124 63 S HN 0.925 nan 8.310 nan 0.000 0.465 64 G N 0.280 109.085 108.800 0.008 0.000 2.574 64 G HA2 0.787 4.747 3.960 -0.000 0.000 0.299 64 G HA3 0.787 4.747 3.960 -0.000 0.000 0.299 64 G C -0.704 174.255 174.900 0.099 0.000 1.298 64 G CA -0.372 44.743 45.100 0.025 0.000 0.952 64 G HN 1.658 nan 8.290 nan 0.000 0.477 65 S N -1.141 114.644 115.700 0.141 0.000 2.705 65 S HA 0.950 5.420 4.470 -0.000 0.000 0.280 65 S C 0.078 174.769 174.600 0.153 0.000 1.174 65 S CA 0.128 58.400 58.200 0.120 0.000 0.823 65 S CB 1.523 64.750 63.200 0.046 0.000 1.162 65 S HN 2.706 nan 8.310 nan 0.000 0.487 66 G N -0.058 108.759 108.800 0.028 0.000 2.663 66 G HA2 0.430 4.390 3.960 -0.000 0.000 0.686 66 G HA3 0.430 4.390 3.960 -0.000 0.000 0.686 66 G C -0.431 174.304 174.900 -0.276 0.000 1.288 66 G CA 0.071 45.070 45.100 -0.168 0.000 0.836 66 G HN 2.419 nan 8.290 nan 0.000 0.584 67 S N -1.178 114.157 115.700 -0.609 0.000 2.611 67 S HA 0.968 5.438 4.470 -0.000 0.000 0.268 67 S C 1.170 175.457 174.600 -0.522 0.000 1.156 67 S CA 0.667 58.612 58.200 -0.425 0.000 0.817 67 S CB 1.268 64.403 63.200 -0.109 0.000 1.122 67 S HN 3.132 nan 8.310 nan 0.000 0.466 68 G N 1.431 110.146 108.800 -0.141 0.000 2.889 68 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.308 68 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.308 68 G C 0.863 175.787 174.900 0.041 0.000 1.248 68 G CA 1.568 46.641 45.100 -0.044 0.000 0.982 68 G HN 2.298 nan 8.290 nan 0.000 0.571 69 T N -2.328 112.176 114.554 -0.082 0.000 3.043 69 T HA 0.475 4.825 4.350 -0.000 0.000 0.272 69 T C 0.075 174.787 174.700 0.019 0.000 0.990 69 T CA 1.196 63.350 62.100 0.091 0.000 0.897 69 T CB 0.857 69.759 68.868 0.057 0.000 1.111 69 T HN 0.626 nan 8.240 nan 0.000 0.529 70 D N 0.532 120.723 120.400 -0.347 0.000 2.440 70 D HA 0.569 5.209 4.640 -0.000 0.000 0.239 70 D C -1.381 174.614 176.300 -0.508 0.000 1.084 70 D CA -0.592 53.269 54.000 -0.232 0.000 0.843 70 D CB 0.674 41.384 40.800 -0.150 0.000 1.097 70 D HN 0.156 nan 8.370 nan 0.000 0.531 71 F N 1.150 121.173 119.950 0.121 0.000 2.577 71 F HA 0.619 5.146 4.527 0.000 0.000 0.318 71 F C 0.302 176.291 175.800 0.314 0.000 1.065 71 F CA -0.764 57.363 58.000 0.211 0.000 0.929 71 F CB 2.566 41.704 39.000 0.231 0.000 1.237 71 F HN -0.002 nan 8.300 nan 0.000 0.468 72 T N 2.750 117.572 114.554 0.447 0.000 2.916 72 T HA 0.544 4.894 4.350 -0.000 0.000 0.298 72 T C -1.725 172.909 174.700 -0.109 0.000 1.031 72 T CA -0.472 61.741 62.100 0.189 0.000 0.993 72 T CB 1.872 70.771 68.868 0.051 0.000 1.045 72 T HN 0.470 nan 8.240 nan 0.000 0.454 73 L N 2.686 123.538 121.223 -0.619 0.000 2.296 73 L HA 0.774 5.113 4.340 -0.000 0.000 0.286 73 L C -0.506 176.070 176.870 -0.491 0.000 1.023 73 L CA 0.124 54.385 54.840 -0.966 0.000 0.812 73 L CB 1.467 42.405 42.059 -1.869 0.000 1.223 73 L HN 0.585 nan 8.230 nan 0.000 0.421 74 S N 5.653 121.167 115.700 -0.310 0.000 2.503 74 S HA 0.709 5.179 4.470 -0.000 0.000 0.301 74 S C -0.543 173.933 174.600 -0.207 0.000 1.087 74 S CA -0.432 57.636 58.200 -0.221 0.000 1.042 74 S CB 1.274 64.385 63.200 -0.148 0.000 1.043 74 S HN 0.519 nan 8.310 nan 0.000 0.489 75 I N 3.127 123.547 120.570 -0.249 0.000 2.439 75 I HA 0.282 4.452 4.170 -0.000 0.000 0.283 75 I C -0.280 175.665 176.117 -0.288 0.000 1.023 75 I CA -0.633 60.460 61.300 -0.346 0.000 1.100 75 I CB 1.302 39.058 38.000 -0.406 0.000 1.238 75 I HN 0.474 nan 8.210 nan 0.000 0.445 76 N N 5.307 123.843 118.700 -0.273 0.000 2.415 76 N HA 0.065 4.805 4.740 -0.000 0.000 0.250 76 N C -0.497 174.890 175.510 -0.205 0.000 1.127 76 N CA 0.670 53.604 53.050 -0.195 0.000 0.945 76 N CB 0.548 38.943 38.487 -0.154 0.000 1.196 76 N HN 0.660 nan 8.380 nan 0.000 0.499 77 S N 1.069 116.667 115.700 -0.169 0.000 3.644 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.584 77 S C -0.027 174.455 174.600 -0.196 0.000 0.658 77 S CA -0.151 57.962 58.200 -0.145 0.000 1.414 77 S CB -1.042 62.091 63.200 -0.112 0.000 0.901 77 S HN 0.422 nan 8.310 nan 0.000 0.867 78 V N 4.055 123.848 119.914 -0.202 0.000 2.673 78 V HA 0.093 4.213 4.120 -0.000 0.000 0.303 78 V C 0.931 176.918 176.094 -0.178 0.000 1.046 78 V CA 0.393 62.534 62.300 -0.266 0.000 1.126 78 V CB 0.671 32.309 31.823 -0.309 0.000 0.934 78 V HN 0.605 nan 8.190 nan 0.000 0.487 79 E N 1.933 122.024 120.200 -0.181 0.000 2.232 79 E HA 0.232 4.582 4.350 -0.000 0.000 0.264 79 E C 1.091 177.714 176.600 0.039 0.000 0.973 79 E CA -0.369 56.000 56.400 -0.052 0.000 0.849 79 E CB 1.419 31.093 29.700 -0.042 0.000 1.198 79 E HN 0.659 nan 8.360 nan 0.000 0.407 80 T N 0.723 115.369 114.554 0.152 0.000 2.760 80 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 80 T C 1.103 175.980 174.700 0.296 0.000 1.047 80 T CA 1.919 64.191 62.100 0.286 0.000 1.139 80 T CB 0.095 69.057 68.868 0.157 0.000 0.855 80 T HN 0.449 nan 8.240 nan 0.000 0.471 81 E N 0.041 120.340 120.200 0.164 0.000 2.465 81 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 81 E C 0.482 177.167 176.600 0.143 0.000 1.053 81 E CA 0.242 56.735 56.400 0.155 0.000 0.869 81 E CB -0.090 29.677 29.700 0.111 0.000 0.977 81 E HN 0.483 nan 8.360 nan 0.000 0.483 82 D N 0.433 120.866 120.400 0.056 0.000 2.339 82 D HA 0.096 4.736 4.640 -0.000 0.000 0.217 82 D C -0.345 175.926 176.300 -0.050 0.000 1.050 82 D CA 0.031 54.046 54.000 0.025 0.000 0.856 82 D CB -0.206 40.538 40.800 -0.092 0.000 0.922 82 D HN 0.129 nan 8.370 nan 0.000 0.518 83 F N 0.788 120.838 119.950 0.166 0.000 2.443 83 F HA 0.500 5.027 4.527 -0.000 0.000 0.353 83 F C 1.548 177.421 175.800 0.122 0.000 1.101 83 F CA 0.260 58.355 58.000 0.159 0.000 1.226 83 F CB 1.363 40.419 39.000 0.092 0.000 1.140 83 F HN -0.046 nan 8.300 nan 0.000 0.557 84 G N 2.374 111.352 108.800 0.295 0.000 2.356 84 G HA2 0.183 4.143 3.960 -0.000 0.000 0.266 84 G HA3 0.183 4.143 3.960 -0.000 0.000 0.266 84 G C -1.513 173.433 174.900 0.078 0.000 1.312 84 G CA -1.167 44.010 45.100 0.127 0.000 0.922 84 G HN 0.227 nan 8.290 nan 0.000 0.480 85 M N 0.114 119.658 119.600 -0.093 0.000 2.314 85 M HA 0.611 5.091 4.480 -0.000 0.000 0.342 85 M C -1.261 174.780 176.300 -0.432 0.000 1.171 85 M CA -0.374 54.796 55.300 -0.217 0.000 1.098 85 M CB 0.841 33.261 32.600 -0.300 0.000 1.559 85 M HN 0.492 nan 8.290 nan 0.000 0.459 86 Y N 1.816 121.936 120.300 -0.300 0.000 2.346 86 Y HA 0.539 5.089 4.550 -0.000 0.000 0.332 86 Y C -1.028 174.808 175.900 -0.107 0.000 0.985 86 Y CA -0.487 57.584 58.100 -0.048 0.000 1.112 86 Y CB 1.476 39.986 38.460 0.084 0.000 1.170 86 Y HN 0.464 nan 8.280 nan 0.000 0.447 87 F N 2.209 122.398 119.950 0.399 0.000 2.546 87 F HA 0.671 5.198 4.527 -0.000 0.000 0.320 87 F C 0.028 175.961 175.800 0.220 0.000 1.076 87 F CA -1.160 57.022 58.000 0.303 0.000 0.928 87 F CB 1.331 40.483 39.000 0.252 0.000 1.189 87 F HN 0.513 nan 8.300 nan 0.000 0.465 88 c N 1.188 119.842 118.600 0.091 0.000 2.399 88 c HA 0.849 5.419 4.570 -0.000 0.000 0.348 88 c C -0.735 173.238 174.090 -0.194 0.000 1.183 88 c CA -0.587 55.458 56.329 -0.474 0.000 2.023 88 c CB 1.557 43.407 42.510 -1.100 0.000 2.361 88 c HN 0.867 nan 8.230 nan 0.000 0.521 89 Q N 1.461 121.046 119.800 -0.357 0.000 2.295 89 Q HA 0.425 4.765 4.340 -0.000 0.000 0.268 89 Q C -1.669 174.055 176.000 -0.461 0.000 1.010 89 Q CA 0.017 55.550 55.803 -0.451 0.000 0.856 89 Q CB 2.384 30.787 28.738 -0.559 0.000 1.349 89 Q HN 1.007 nan 8.270 nan 0.000 0.412 90 Q N 0.682 120.218 119.800 -0.441 0.000 2.274 90 Q HA 0.572 4.912 4.340 -0.000 0.000 0.260 90 Q C -0.378 175.404 176.000 -0.364 0.000 0.974 90 Q CA -0.354 55.211 55.803 -0.397 0.000 0.876 90 Q CB 1.828 30.384 28.738 -0.303 0.000 1.297 90 Q HN 0.522 nan 8.270 nan 0.000 0.446 91 S N 0.913 116.404 115.700 -0.348 0.000 2.749 91 S HA 0.128 4.598 4.470 -0.000 0.000 0.246 91 S C 0.529 175.110 174.600 -0.032 0.000 1.023 91 S CA -0.319 57.589 58.200 -0.488 0.000 1.012 91 S CB -0.216 62.647 63.200 -0.562 0.000 0.942 91 S HN 0.720 nan 8.310 nan 0.000 0.531 92 N N 2.034 120.737 118.700 0.004 0.000 2.216 92 N HA 0.020 4.760 4.740 -0.000 0.000 0.183 92 N C -0.278 175.323 175.510 0.152 0.000 1.017 92 N CA 0.845 53.943 53.050 0.080 0.000 0.861 92 N CB 0.245 38.753 38.487 0.036 0.000 0.986 92 N HN 0.423 nan 8.380 nan 0.000 0.428 93 S N -0.785 115.022 115.700 0.177 0.000 2.549 93 S HA 0.266 4.736 4.470 -0.000 0.000 0.280 93 S C -1.317 173.456 174.600 0.288 0.000 1.109 93 S CA -0.771 57.553 58.200 0.206 0.000 0.905 93 S CB 1.989 65.255 63.200 0.111 0.000 1.081 93 S HN 0.247 nan 8.310 nan 0.000 0.477 94 W N 5.215 126.558 121.300 0.072 0.000 2.365 94 W HA 0.395 5.055 4.660 -0.000 0.000 0.316 94 W C -2.481 174.030 176.519 -0.014 0.000 1.164 94 W CA -1.730 55.605 57.345 -0.017 0.000 1.204 94 W CB 0.746 30.151 29.460 -0.092 0.000 1.213 94 W HN 0.469 nan 8.180 nan 0.000 0.539 95 P HA 0.155 nan 4.420 nan 0.000 0.278 95 P C -1.038 175.902 177.300 -0.600 0.000 1.238 95 P CA -0.060 62.161 63.100 -1.464 0.000 0.794 95 P CB 1.112 32.077 31.700 -1.225 0.000 0.955 96 Y N 0.827 120.718 120.300 -0.681 0.000 2.597 96 Y HA 0.173 4.723 4.550 -0.000 0.000 0.336 96 Y C 1.479 177.148 175.900 -0.385 0.000 1.216 96 Y CA -0.215 57.674 58.100 -0.351 0.000 1.463 96 Y CB 0.693 39.012 38.460 -0.236 0.000 1.303 96 Y HN 0.412 nan 8.280 nan 0.000 0.576 97 T N -0.078 114.357 114.554 -0.198 0.000 2.903 97 T HA 0.624 4.973 4.350 -0.000 0.000 0.299 97 T C -1.066 173.459 174.700 -0.291 0.000 1.093 97 T CA -0.945 61.052 62.100 -0.172 0.000 1.002 97 T CB 1.470 70.275 68.868 -0.104 0.000 1.127 97 T HN 0.283 nan 8.240 nan 0.000 0.488 98 F N 0.360 120.250 119.950 -0.100 0.000 2.470 98 F HA 0.710 5.237 4.527 -0.000 0.000 0.329 98 F C 1.239 177.017 175.800 -0.037 0.000 1.072 98 F CA -0.519 57.425 58.000 -0.093 0.000 0.989 98 F CB 1.571 40.471 39.000 -0.166 0.000 1.193 98 F HN 1.009 nan 8.300 nan 0.000 0.481 99 G N 0.018 108.945 108.800 0.212 0.000 2.616 99 G HA2 0.388 4.348 3.960 -0.000 0.000 0.268 99 G HA3 0.388 4.348 3.960 -0.000 0.000 0.268 99 G C 0.935 176.009 174.900 0.290 0.000 1.213 99 G CA -0.294 44.910 45.100 0.172 0.000 0.926 99 G HN 0.925 nan 8.290 nan 0.000 0.523 100 G N -1.350 107.581 108.800 0.218 0.000 2.744 100 G HA2 0.462 4.422 3.960 -0.000 0.000 0.211 100 G HA3 0.462 4.422 3.960 -0.000 0.000 0.211 100 G C 1.012 176.082 174.900 0.284 0.000 1.143 100 G CA 0.958 46.197 45.100 0.233 0.000 0.788 100 G HN 1.966 nan 8.290 nan 0.000 0.534 101 G N -1.740 107.199 108.800 0.232 0.000 2.705 101 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 101 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 101 G C -0.530 174.325 174.900 -0.075 0.000 1.285 101 G CA -0.321 44.697 45.100 -0.136 0.000 0.800 101 G HN 0.550 nan 8.290 nan 0.000 0.611 102 T N 1.388 115.899 114.554 -0.071 0.000 2.841 102 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 102 T C 0.043 174.759 174.700 0.027 0.000 1.000 102 T CA -0.501 61.613 62.100 0.023 0.000 0.977 102 T CB 1.655 70.577 68.868 0.090 0.000 0.979 102 T HN 0.743 nan 8.240 nan 0.000 0.446 103 K N 3.399 123.823 120.400 0.040 0.000 2.240 103 K HA 0.475 4.795 4.320 -0.000 0.000 0.271 103 K C -1.036 175.655 176.600 0.152 0.000 1.018 103 K CA -0.556 55.783 56.287 0.087 0.000 0.874 103 K CB 0.389 32.923 32.500 0.057 0.000 1.098 103 K HN 0.487 nan 8.250 nan 0.000 0.458 104 L N 4.962 126.329 121.223 0.241 0.000 2.257 104 L HA 0.333 4.673 4.340 -0.000 0.000 0.290 104 L C -0.141 177.008 176.870 0.465 0.000 1.044 104 L CA -0.160 54.844 54.840 0.273 0.000 0.810 104 L CB 0.787 42.961 42.059 0.193 0.000 1.193 104 L HN 0.729 nan 8.230 nan 0.000 0.425 105 E N 4.260 124.722 120.200 0.436 0.000 2.281 105 E HA 0.475 4.825 4.350 -0.000 0.000 0.262 105 E C -0.806 175.914 176.600 0.201 0.000 0.933 105 E CA -1.008 55.602 56.400 0.350 0.000 0.809 105 E CB 2.896 32.776 29.700 0.300 0.000 1.242 105 E HN 0.441 nan 8.360 nan 0.000 0.418 106 I N 1.828 122.234 120.570 -0.272 0.000 2.441 106 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 106 I C 0.283 176.327 176.117 -0.122 0.000 1.049 106 I CA -0.435 60.567 61.300 -0.497 0.000 1.381 106 I CB 0.459 37.983 38.000 -0.793 0.000 1.409 106 I HN 0.201 nan 8.210 nan 0.000 0.523 107 K N 7.463 127.826 120.400 -0.062 0.000 2.249 107 K HA 0.485 4.805 4.320 -0.000 0.000 0.280 107 K C -0.474 175.975 176.600 -0.252 0.000 1.033 107 K CA -0.170 56.094 56.287 -0.037 0.000 0.946 107 K CB 0.792 33.324 32.500 0.054 0.000 1.005 107 K HN 0.738 nan 8.250 nan 0.000 0.469 108 R N 1.648 121.849 120.500 -0.498 0.000 2.762 108 R HA 0.722 5.062 4.340 -0.000 0.000 0.271 108 R C -1.300 174.769 176.300 -0.385 0.000 1.038 108 R CA -1.051 54.764 56.100 -0.474 0.000 0.906 108 R CB 0.365 30.317 30.300 -0.580 0.000 1.259 108 R HN 0.474 nan 8.270 nan 0.000 0.457 109 A N 1.010 123.704 122.820 -0.210 0.000 2.425 109 A HA 0.260 4.580 4.320 -0.000 0.000 0.249 109 A C -0.604 177.020 177.584 0.067 0.000 1.084 109 A CA -0.283 51.729 52.037 -0.043 0.000 0.781 109 A CB -0.084 18.904 19.000 -0.019 0.000 1.019 109 A HN 0.622 nan 8.150 nan 0.000 0.490 110 D N 0.520 121.050 120.400 0.216 0.000 2.449 110 D HA 0.421 5.061 4.640 -0.000 0.000 0.236 110 D C 0.134 176.591 176.300 0.262 0.000 1.149 110 D CA 1.485 55.699 54.000 0.357 0.000 0.878 110 D CB 0.893 41.862 40.800 0.281 0.000 1.198 110 D HN 0.754 nan 8.370 nan 0.000 0.446 111 A N 0.925 123.935 122.820 0.317 0.000 2.427 111 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 111 A C -0.476 177.178 177.584 0.116 0.000 1.036 111 A CA -0.684 51.468 52.037 0.192 0.000 0.701 111 A CB 1.428 20.528 19.000 0.165 0.000 1.250 111 A HN 0.541 nan 8.150 nan 0.000 0.412 112 A N 4.001 126.850 122.820 0.049 0.000 2.425 112 A HA 0.691 5.011 4.320 -0.000 0.000 0.249 112 A C -2.111 175.443 177.584 -0.050 0.000 1.084 112 A CA -1.156 50.842 52.037 -0.065 0.000 0.781 112 A CB -0.329 18.671 19.000 0.001 0.000 1.019 112 A HN 0.612 nan 8.150 nan 0.000 0.490 113 P HA 0.187 nan 4.420 nan 0.000 0.274 113 P C -0.495 176.822 177.300 0.028 0.000 1.231 113 P CA 0.011 63.119 63.100 0.014 0.000 0.790 113 P CB 0.710 32.303 31.700 -0.180 0.000 0.951 114 T N 1.773 116.380 114.554 0.089 0.000 2.753 114 T HA 0.298 4.648 4.350 -0.000 0.000 0.297 114 T C 0.051 174.804 174.700 0.089 0.000 0.981 114 T CA -0.293 61.850 62.100 0.071 0.000 0.956 114 T CB 0.156 69.071 68.868 0.078 0.000 0.936 114 T HN 0.085 nan 8.240 nan 0.000 0.463 115 V N 3.682 123.625 119.914 0.049 0.000 2.427 115 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 115 V C 0.182 176.306 176.094 0.050 0.000 1.034 115 V CA -0.622 61.706 62.300 0.047 0.000 0.893 115 V CB 1.629 33.436 31.823 -0.026 0.000 0.982 115 V HN 0.869 nan 8.190 nan 0.000 0.452 116 S N 4.809 120.575 115.700 0.110 0.000 2.538 116 S HA 0.704 5.174 4.470 -0.000 0.000 0.288 116 S C -0.651 173.914 174.600 -0.058 0.000 1.108 116 S CA -0.412 57.809 58.200 0.035 0.000 0.971 116 S CB 1.892 65.252 63.200 0.266 0.000 1.041 116 S HN 0.690 nan 8.310 nan 0.000 0.483 117 I N 2.694 123.067 120.570 -0.329 0.000 2.530 117 I HA 0.694 4.863 4.170 -0.000 0.000 0.297 117 I C -1.888 173.873 176.117 -0.594 0.000 1.011 117 I CA -1.007 60.175 61.300 -0.197 0.000 1.107 117 I CB 1.027 39.047 38.000 0.033 0.000 1.285 117 I HN 0.552 nan 8.210 nan 0.000 0.436 118 F N 6.300 126.293 119.950 0.071 0.000 2.556 118 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 118 F C -2.407 173.328 175.800 -0.108 0.000 1.106 118 F CA -2.028 55.944 58.000 -0.046 0.000 0.911 118 F CB 1.532 40.509 39.000 -0.038 0.000 1.190 118 F HN 0.239 nan 8.300 nan 0.000 0.448 119 P HA 0.363 nan 4.420 nan 0.000 0.279 119 P C -2.688 174.501 177.300 -0.185 0.000 1.276 119 P CA -1.635 61.270 63.100 -0.324 0.000 0.801 119 P CB 0.298 31.609 31.700 -0.649 0.000 1.127 120 P HA 0.062 nan 4.420 nan 0.000 0.268 120 P C -0.083 177.104 177.300 -0.188 0.000 1.205 120 P CA 0.137 63.051 63.100 -0.310 0.000 0.771 120 P CB 0.150 31.505 31.700 -0.575 0.000 0.858 121 S N 0.953 116.575 115.700 -0.129 0.000 2.600 121 S HA 0.116 4.586 4.470 -0.000 0.000 0.265 121 S C 1.220 175.776 174.600 -0.073 0.000 1.325 121 S CA -0.198 57.953 58.200 -0.081 0.000 1.002 121 S CB 0.423 63.585 63.200 -0.063 0.000 0.921 121 S HN 0.314 nan 8.310 nan 0.000 0.554 122 S N 1.207 116.881 115.700 -0.043 0.000 2.402 122 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 122 S C 1.698 176.281 174.600 -0.029 0.000 1.021 122 S CA 1.451 59.635 58.200 -0.027 0.000 0.974 122 S CB -0.553 62.639 63.200 -0.012 0.000 0.800 122 S HN 0.826 nan 8.310 nan 0.000 0.484 123 E N 1.495 121.675 120.200 -0.033 0.000 2.051 123 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 123 E C 2.137 178.714 176.600 -0.039 0.000 0.991 123 E CA 1.031 57.413 56.400 -0.031 0.000 0.799 123 E CB -0.231 29.451 29.700 -0.030 0.000 0.748 123 E HN 0.548 nan 8.360 nan 0.000 0.449 124 Q N 0.394 120.161 119.800 -0.056 0.000 2.119 124 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 124 Q C 2.083 178.044 176.000 -0.065 0.000 0.972 124 Q CA 1.008 56.771 55.803 -0.067 0.000 0.847 124 Q CB -0.047 28.634 28.738 -0.095 0.000 0.903 124 Q HN 0.305 nan 8.270 nan 0.000 0.433 125 L N -0.016 121.166 121.223 -0.068 0.000 2.083 125 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 125 L C 2.417 179.278 176.870 -0.015 0.000 1.083 125 L CA 1.463 56.276 54.840 -0.044 0.000 0.752 125 L CB -0.511 41.532 42.059 -0.026 0.000 0.899 125 L HN 0.258 nan 8.230 nan 0.000 0.433 126 T N -0.926 113.619 114.554 -0.016 0.000 2.833 126 T HA -0.136 4.213 4.350 -0.000 0.000 0.269 126 T C 1.926 176.620 174.700 -0.009 0.000 1.054 126 T CA 1.556 63.652 62.100 -0.007 0.000 1.135 126 T CB -0.169 68.694 68.868 -0.008 0.000 0.869 126 T HN 0.514 nan 8.240 nan 0.000 0.466 127 S N 0.203 115.892 115.700 -0.018 0.000 2.603 127 S HA 0.350 4.820 4.470 -0.000 0.000 0.220 127 S C 1.731 176.321 174.600 -0.015 0.000 0.967 127 S CA 0.527 58.717 58.200 -0.017 0.000 0.920 127 S CB -0.199 62.987 63.200 -0.023 0.000 0.773 127 S HN 0.689 nan 8.310 nan 0.000 0.529 128 G N -0.312 108.480 108.800 -0.013 0.000 2.157 128 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.239 128 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.239 128 G C 0.286 175.177 174.900 -0.015 0.000 0.982 128 G CA -0.246 44.850 45.100 -0.006 0.000 0.650 128 G HN 1.132 nan 8.290 nan 0.000 0.527 129 G N -1.139 107.639 108.800 -0.037 0.000 2.568 129 G HA2 0.909 4.869 3.960 -0.000 0.000 0.313 129 G HA3 0.909 4.869 3.960 -0.000 0.000 0.313 129 G C -0.390 174.446 174.900 -0.106 0.000 1.227 129 G CA -0.170 44.895 45.100 -0.059 0.000 0.979 129 G HN 1.714 nan 8.290 nan 0.000 0.486 130 A N 0.420 123.152 122.820 -0.146 0.000 2.684 130 A HA 0.661 4.981 4.320 -0.000 0.000 0.289 130 A C -0.387 177.023 177.584 -0.291 0.000 1.139 130 A CA -0.413 51.450 52.037 -0.289 0.000 0.793 130 A CB 0.867 19.662 19.000 -0.341 0.000 1.334 130 A HN 0.707 nan 8.150 nan 0.000 0.408 131 S N 0.854 116.390 115.700 -0.273 0.000 2.451 131 S HA 0.606 5.076 4.470 -0.000 0.000 0.301 131 S C -0.076 174.381 174.600 -0.239 0.000 1.116 131 S CA -0.489 57.570 58.200 -0.236 0.000 1.093 131 S CB 1.486 64.585 63.200 -0.169 0.000 1.017 131 S HN 0.659 nan 8.310 nan 0.000 0.482 132 V N 4.024 123.788 119.914 -0.249 0.000 2.370 132 V HA 0.487 4.607 4.120 -0.000 0.000 0.283 132 V C -0.240 175.876 176.094 0.037 0.000 1.023 132 V CA -0.650 61.596 62.300 -0.089 0.000 0.857 132 V CB 1.351 33.104 31.823 -0.116 0.000 0.985 132 V HN 0.656 nan 8.190 nan 0.000 0.443 133 V N 3.684 123.710 119.914 0.187 0.000 2.581 133 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 133 V C -0.279 175.941 176.094 0.210 0.000 1.041 133 V CA -0.494 61.881 62.300 0.124 0.000 0.907 133 V CB 1.895 33.622 31.823 -0.159 0.000 0.994 133 V HN 1.003 nan 8.190 nan 0.000 0.442 134 c N 5.747 124.385 118.600 0.062 0.000 2.397 134 c HA 0.750 5.320 4.570 -0.000 0.000 0.325 134 c C -0.985 173.029 174.090 -0.128 0.000 1.201 134 c CA -0.634 55.680 56.329 -0.025 0.000 1.377 134 c CB 0.004 42.418 42.510 -0.160 0.000 2.038 134 c HN 0.687 nan 8.230 nan 0.000 0.457 135 F N 5.640 125.705 119.950 0.192 0.000 2.443 135 F HA 0.717 5.244 4.527 -0.000 0.000 0.335 135 F C -0.090 175.773 175.800 0.106 0.000 1.104 135 F CA -0.875 57.214 58.000 0.149 0.000 1.013 135 F CB 1.479 40.591 39.000 0.187 0.000 1.136 135 F HN 0.279 nan 8.300 nan 0.000 0.470 136 L N 4.767 126.184 121.223 0.323 0.000 2.401 136 L HA 0.421 4.761 4.340 -0.000 0.000 0.263 136 L C -0.659 176.455 176.870 0.406 0.000 1.004 136 L CA -0.360 54.623 54.840 0.238 0.000 0.881 136 L CB 0.621 42.725 42.059 0.075 0.000 1.219 136 L HN 0.442 nan 8.230 nan 0.000 0.441 137 N N 1.759 120.648 118.700 0.314 0.000 2.430 137 N HA 0.350 5.090 4.740 -0.000 0.000 0.298 137 N C -0.203 175.448 175.510 0.235 0.000 1.130 137 N CA -0.833 52.369 53.050 0.254 0.000 0.894 137 N CB 1.214 39.773 38.487 0.120 0.000 1.209 137 N HN 0.395 nan 8.380 nan 0.000 0.503 138 N N -0.311 118.453 118.700 0.105 0.000 2.688 138 N HA -0.216 4.523 4.740 -0.000 0.000 0.258 138 N C -1.199 174.386 175.510 0.124 0.000 1.016 138 N CA 0.680 53.753 53.050 0.039 0.000 0.747 138 N CB -1.523 36.984 38.487 0.033 0.000 0.895 138 N HN 0.463 nan 8.380 nan 0.000 0.543 139 F N -1.988 118.025 119.950 0.104 0.000 2.557 139 F HA 0.860 5.387 4.527 -0.000 0.000 0.336 139 F C -0.184 175.788 175.800 0.287 0.000 1.058 139 F CA -1.474 56.563 58.000 0.062 0.000 0.988 139 F CB 1.266 40.174 39.000 -0.154 0.000 1.275 139 F HN 0.024 nan 8.300 nan 0.000 0.488 140 Y N 1.497 122.046 120.300 0.414 0.000 2.474 140 Y HA 0.424 4.974 4.550 -0.000 0.000 0.326 140 Y C -2.988 173.219 175.900 0.512 0.000 1.160 140 Y CA -2.201 56.156 58.100 0.429 0.000 1.056 140 Y CB 2.157 40.756 38.460 0.232 0.000 1.330 140 Y HN 0.535 nan 8.280 nan 0.000 0.447 141 P HA 0.086 nan 4.420 nan 0.000 0.277 141 P C -0.173 177.033 177.300 -0.157 0.000 1.276 141 P CA -0.024 62.579 63.100 -0.829 0.000 0.788 141 P CB 1.292 32.619 31.700 -0.622 0.000 1.114 142 K N 0.453 120.571 120.400 -0.469 0.000 2.147 142 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 142 K C 0.319 176.905 176.600 -0.023 0.000 1.049 142 K CA 1.114 57.119 56.287 -0.471 0.000 0.936 142 K CB -1.048 30.782 32.500 -1.116 0.000 0.722 142 K HN 0.481 nan 8.250 nan 0.000 0.446 143 D N 1.224 121.554 120.400 -0.116 0.000 2.450 143 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 143 D C 0.221 176.507 176.300 -0.024 0.000 1.162 143 D CA 0.227 54.177 54.000 -0.083 0.000 0.879 143 D CB 0.799 41.517 40.800 -0.137 0.000 1.163 143 D HN 0.271 nan 8.370 nan 0.000 0.472 144 I N 0.840 121.419 120.570 0.014 0.000 2.842 144 I HA 0.202 4.372 4.170 -0.000 0.000 0.297 144 I C -1.924 174.201 176.117 0.014 0.000 1.380 144 I CA -0.783 60.509 61.300 -0.013 0.000 1.018 144 I CB 2.418 40.329 38.000 -0.148 0.000 1.311 144 I HN 0.333 nan 8.210 nan 0.000 0.439 145 N N 6.009 124.700 118.700 -0.015 0.000 2.342 145 N HA 0.458 5.198 4.740 -0.000 0.000 0.293 145 N C -2.066 173.433 175.510 -0.019 0.000 1.026 145 N CA -0.286 52.769 53.050 0.010 0.000 0.857 145 N CB 2.642 41.127 38.487 -0.003 0.000 1.256 145 N HN 0.431 nan 8.380 nan 0.000 0.484 146 V N 3.765 123.683 119.914 0.006 0.000 2.448 146 V HA 0.468 4.587 4.120 -0.000 0.000 0.295 146 V C -0.788 175.280 176.094 -0.044 0.000 1.025 146 V CA -0.636 61.624 62.300 -0.066 0.000 0.859 146 V CB 1.259 33.035 31.823 -0.078 0.000 0.988 146 V HN 0.676 nan 8.190 nan 0.000 0.431 147 K N 6.047 126.383 120.400 -0.106 0.000 2.345 147 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 147 K C -1.624 174.925 176.600 -0.086 0.000 0.934 147 K CA -0.622 55.646 56.287 -0.032 0.000 0.801 147 K CB 1.399 33.888 32.500 -0.017 0.000 1.137 147 K HN 0.710 nan 8.250 nan 0.000 0.424 148 W N 3.022 124.317 121.300 -0.009 0.000 2.449 148 W HA 0.399 5.059 4.660 -0.000 0.000 0.331 148 W C -0.184 176.314 176.519 -0.035 0.000 1.119 148 W CA -0.416 56.922 57.345 -0.012 0.000 1.240 148 W CB 1.383 30.845 29.460 0.004 0.000 1.251 148 W HN 0.290 nan 8.180 nan 0.000 0.576 149 K N 3.398 123.929 120.400 0.219 0.000 2.513 149 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 149 K C -1.213 175.373 176.600 -0.024 0.000 0.939 149 K CA -0.741 55.581 56.287 0.058 0.000 0.793 149 K CB 2.113 34.607 32.500 -0.009 0.000 1.241 149 K HN 0.319 nan 8.250 nan 0.000 0.431 150 I N 2.690 123.181 120.570 -0.131 0.000 2.389 150 I HA 0.134 4.304 4.170 -0.000 0.000 0.288 150 I C -0.408 175.540 176.117 -0.280 0.000 0.999 150 I CA -0.495 60.600 61.300 -0.341 0.000 1.129 150 I CB 1.586 39.320 38.000 -0.443 0.000 1.288 150 I HN 0.689 nan 8.210 nan 0.000 0.444 151 D N 5.446 125.671 120.400 -0.292 0.000 2.701 151 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 151 D C 1.160 177.394 176.300 -0.109 0.000 1.155 151 D CA 1.606 55.507 54.000 -0.164 0.000 0.649 151 D CB -0.849 39.902 40.800 -0.081 0.000 1.050 151 D HN 1.160 nan 8.370 nan 0.000 0.425 152 G N -1.338 107.397 108.800 -0.109 0.000 2.184 152 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 152 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 152 G C 0.310 175.176 174.900 -0.056 0.000 0.975 152 G CA 0.556 45.613 45.100 -0.071 0.000 0.642 152 G HN 0.569 nan 8.290 nan 0.000 0.536 153 S N 0.207 115.866 115.700 -0.068 0.000 2.454 153 S HA 0.507 4.977 4.470 -0.000 0.000 0.306 153 S C 0.060 174.639 174.600 -0.035 0.000 1.100 153 S CA -0.571 57.600 58.200 -0.048 0.000 1.087 153 S CB 2.119 65.286 63.200 -0.055 0.000 1.019 153 S HN 0.494 nan 8.310 nan 0.000 0.480 154 E N 1.713 121.907 120.200 -0.010 0.000 2.442 154 E HA 0.069 4.419 4.350 -0.000 0.000 0.262 154 E C -0.151 176.461 176.600 0.020 0.000 1.004 154 E CA -0.043 56.369 56.400 0.019 0.000 0.928 154 E CB 0.470 30.183 29.700 0.022 0.000 0.937 154 E HN 0.358 nan 8.360 nan 0.000 0.446 155 R N 2.860 123.395 120.500 0.059 0.000 2.513 155 R HA 0.161 4.501 4.340 -0.000 0.000 0.301 155 R C -0.187 176.150 176.300 0.063 0.000 0.968 155 R CA -0.074 56.047 56.100 0.034 0.000 0.872 155 R CB 1.119 31.423 30.300 0.007 0.000 1.177 155 R HN 0.650 nan 8.270 nan 0.000 0.444 156 Q N 1.602 121.421 119.800 0.031 0.000 2.477 156 Q HA 0.285 4.625 4.340 -0.000 0.000 0.252 156 Q C -0.238 175.768 176.000 0.010 0.000 0.869 156 Q CA -0.229 55.599 55.803 0.042 0.000 0.969 156 Q CB 0.436 29.201 28.738 0.044 0.000 1.144 156 Q HN 0.525 nan 8.270 nan 0.000 0.577 157 N N 0.665 119.360 118.700 -0.008 0.000 2.508 157 N HA 0.143 4.883 4.740 -0.000 0.000 0.264 157 N C 0.841 176.319 175.510 -0.054 0.000 1.216 157 N CA 1.333 54.371 53.050 -0.020 0.000 0.943 157 N CB 1.014 39.492 38.487 -0.015 0.000 1.113 157 N HN 0.438 nan 8.380 nan 0.000 0.447 158 G N -0.518 108.248 108.800 -0.057 0.000 2.176 158 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 158 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 158 G C -0.190 174.626 174.900 -0.140 0.000 0.979 158 G CA 0.154 45.198 45.100 -0.094 0.000 0.641 158 G HN 0.473 nan 8.290 nan 0.000 0.530 159 V N 1.801 121.649 119.914 -0.109 0.000 2.407 159 V HA 0.677 4.797 4.120 -0.000 0.000 0.278 159 V C 0.549 176.626 176.094 -0.029 0.000 1.037 159 V CA -0.330 61.907 62.300 -0.106 0.000 0.900 159 V CB 1.526 33.337 31.823 -0.019 0.000 0.983 159 V HN 0.309 nan 8.190 nan 0.000 0.459 160 L N 5.426 126.624 121.223 -0.043 0.000 2.385 160 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 160 L C -0.504 176.323 176.870 -0.072 0.000 0.990 160 L CA -0.548 54.273 54.840 -0.031 0.000 0.821 160 L CB 2.205 44.242 42.059 -0.038 0.000 1.279 160 L HN 0.577 nan 8.230 nan 0.000 0.412 161 N N 1.075 119.683 118.700 -0.152 0.000 2.292 161 N HA 0.518 5.258 4.740 -0.000 0.000 0.303 161 N C -1.220 173.946 175.510 -0.573 0.000 1.140 161 N CA -0.470 52.310 53.050 -0.451 0.000 0.788 161 N CB 2.416 40.438 38.487 -0.775 0.000 1.361 161 N HN 0.424 nan 8.380 nan 0.000 0.489 162 S N 0.516 115.829 115.700 -0.645 0.000 2.547 162 S HA 0.629 5.098 4.470 -0.000 0.000 0.281 162 S C -1.765 172.620 174.600 -0.358 0.000 1.118 162 S CA -0.724 57.287 58.200 -0.314 0.000 0.947 162 S CB 0.742 63.899 63.200 -0.071 0.000 1.053 162 S HN 0.408 nan 8.310 nan 0.000 0.482 163 W N 3.279 124.663 121.300 0.139 0.000 2.702 163 W HA 0.352 5.012 4.660 -0.000 0.000 0.331 163 W C 0.367 176.968 176.519 0.136 0.000 1.049 163 W CA -0.753 56.686 57.345 0.156 0.000 1.230 163 W CB 1.677 31.225 29.460 0.146 0.000 1.408 163 W HN 0.771 nan 8.180 nan 0.000 0.492 164 T N -1.176 113.576 114.554 0.330 0.000 2.874 164 T HA 0.239 4.589 4.350 -0.000 0.000 0.281 164 T C 0.057 174.898 174.700 0.236 0.000 0.994 164 T CA -0.587 61.642 62.100 0.215 0.000 1.015 164 T CB 1.734 70.676 68.868 0.123 0.000 1.028 164 T HN 0.186 nan 8.240 nan 0.000 0.523 165 D N 0.503 120.989 120.400 0.143 0.000 2.383 165 D HA 0.105 4.745 4.640 -0.000 0.000 0.248 165 D C 0.382 176.678 176.300 -0.007 0.000 1.170 165 D CA -0.278 53.793 54.000 0.118 0.000 0.977 165 D CB 0.635 41.456 40.800 0.035 0.000 1.120 165 D HN 0.706 nan 8.370 nan 0.000 0.481 166 Q N 1.120 120.850 119.800 -0.117 0.000 2.269 166 Q HA -0.106 4.234 4.340 -0.000 0.000 0.300 166 Q C -0.315 175.473 176.000 -0.353 0.000 1.070 166 Q CA 0.102 55.543 55.803 -0.603 0.000 0.957 166 Q CB 0.431 28.868 28.738 -0.502 0.000 1.131 166 Q HN 0.220 nan 8.270 nan 0.000 0.377 167 D N 2.198 122.370 120.400 -0.379 0.000 2.472 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.248 167 D C 0.702 176.891 176.300 -0.185 0.000 1.174 167 D CA 0.493 54.361 54.000 -0.220 0.000 0.883 167 D CB 0.901 41.582 40.800 -0.198 0.000 1.149 167 D HN 0.691 nan 8.370 nan 0.000 0.488 168 S N 3.619 119.244 115.700 -0.125 0.000 2.447 168 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 168 S C 1.471 176.015 174.600 -0.094 0.000 1.006 168 S CA 0.704 58.844 58.200 -0.101 0.000 0.957 168 S CB 0.087 63.251 63.200 -0.060 0.000 0.773 168 S HN 0.488 nan 8.310 nan 0.000 0.507 169 K N 1.310 121.655 120.400 -0.090 0.000 2.137 169 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 169 K C 0.773 177.319 176.600 -0.091 0.000 1.052 169 K CA 1.355 57.596 56.287 -0.077 0.000 0.961 169 K CB -0.030 32.432 32.500 -0.063 0.000 0.741 169 K HN 0.638 nan 8.250 nan 0.000 0.452 170 D N -2.070 118.260 120.400 -0.117 0.000 2.563 170 D HA 0.072 4.712 4.640 -0.000 0.000 0.256 170 D C -0.295 175.899 176.300 -0.176 0.000 1.400 170 D CA -0.199 53.726 54.000 -0.125 0.000 0.800 170 D CB 0.381 41.124 40.800 -0.095 0.000 1.145 170 D HN -0.149 nan 8.370 nan 0.000 0.501 171 S N -0.477 115.091 115.700 -0.219 0.000 3.445 171 S HA -0.184 4.286 4.470 -0.000 0.000 0.319 171 S C 0.660 175.069 174.600 -0.318 0.000 1.209 171 S CA 1.259 59.280 58.200 -0.298 0.000 0.934 171 S CB -2.251 60.764 63.200 -0.309 0.000 0.999 171 S HN 0.883 nan 8.310 nan 0.000 0.582 172 T N -1.564 112.828 114.554 -0.270 0.000 2.884 172 T HA 0.759 5.108 4.350 -0.000 0.000 0.277 172 T C -0.239 174.181 174.700 -0.467 0.000 0.976 172 T CA -0.586 61.403 62.100 -0.186 0.000 0.956 172 T CB 0.941 69.761 68.868 -0.080 0.000 1.113 172 T HN 0.175 nan 8.240 nan 0.000 0.554 173 Y N -1.046 119.041 120.300 -0.355 0.000 2.598 173 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 173 Y C 0.333 175.787 175.900 -0.744 0.000 1.038 173 Y CA -0.836 56.952 58.100 -0.519 0.000 1.100 173 Y CB 2.722 40.803 38.460 -0.633 0.000 1.281 173 Y HN 0.799 nan 8.280 nan 0.000 0.488 174 S N 2.342 117.951 115.700 -0.152 0.000 2.588 174 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 174 S C -1.201 173.583 174.600 0.307 0.000 1.130 174 S CA -0.968 57.288 58.200 0.093 0.000 0.855 174 S CB 2.006 65.253 63.200 0.078 0.000 1.116 174 S HN 0.645 nan 8.310 nan 0.000 0.472 175 M N 0.223 120.058 119.600 0.391 0.000 2.603 175 M HA 0.767 5.247 4.480 -0.000 0.000 0.275 175 M C -1.636 174.766 176.300 0.170 0.000 1.226 175 M CA -0.630 54.785 55.300 0.192 0.000 0.870 175 M CB 2.139 34.800 32.600 0.103 0.000 1.716 175 M HN 0.574 nan 8.290 nan 0.000 0.482 176 S N 1.013 116.727 115.700 0.024 0.000 2.532 176 S HA 0.736 5.206 4.470 -0.000 0.000 0.299 176 S C -1.055 173.488 174.600 -0.095 0.000 1.105 176 S CA -0.595 57.643 58.200 0.063 0.000 1.018 176 S CB 1.903 65.216 63.200 0.188 0.000 1.021 176 S HN 0.851 nan 8.310 nan 0.000 0.483 177 S N 1.958 117.643 115.700 -0.026 0.000 2.478 177 S HA 0.712 5.182 4.470 -0.000 0.000 0.312 177 S C -0.904 173.844 174.600 0.247 0.000 1.094 177 S CA -0.365 57.901 58.200 0.109 0.000 1.081 177 S CB 0.948 64.281 63.200 0.220 0.000 1.007 177 S HN 0.817 nan 8.310 nan 0.000 0.475 178 T N 5.207 119.819 114.554 0.098 0.000 2.812 178 T HA 0.438 4.788 4.350 -0.000 0.000 0.282 178 T C -1.011 173.527 174.700 -0.270 0.000 0.990 178 T CA -0.448 61.625 62.100 -0.046 0.000 0.960 178 T CB 1.122 69.934 68.868 -0.094 0.000 0.948 178 T HN 0.546 nan 8.240 nan 0.000 0.438 179 L N 3.935 124.785 121.223 -0.622 0.000 2.265 179 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 179 L C -0.338 176.273 176.870 -0.433 0.000 1.033 179 L CA 0.213 54.590 54.840 -0.771 0.000 0.814 179 L CB 0.852 42.041 42.059 -1.450 0.000 1.203 179 L HN 0.558 nan 8.230 nan 0.000 0.423 180 T N 6.658 121.045 114.554 -0.278 0.000 2.771 180 T HA 0.697 5.047 4.350 -0.000 0.000 0.281 180 T C -0.202 174.420 174.700 -0.130 0.000 0.982 180 T CA -0.282 61.707 62.100 -0.186 0.000 0.978 180 T CB 0.869 69.657 68.868 -0.133 0.000 0.930 180 T HN 0.505 nan 8.240 nan 0.000 0.447 181 L N 1.637 122.801 121.223 -0.098 0.000 2.250 181 L HA 0.685 5.025 4.340 -0.000 0.000 0.252 181 L C 0.764 177.627 176.870 -0.012 0.000 1.054 181 L CA -1.378 53.448 54.840 -0.023 0.000 0.856 181 L CB 1.934 44.026 42.059 0.055 0.000 1.443 181 L HN 0.619 nan 8.230 nan 0.000 0.427 182 T N -3.497 111.075 114.554 0.031 0.000 2.874 182 T HA 0.194 4.544 4.350 -0.000 0.000 0.281 182 T C 0.741 175.483 174.700 0.069 0.000 0.994 182 T CA -0.608 61.510 62.100 0.029 0.000 1.015 182 T CB 1.601 70.490 68.868 0.035 0.000 1.028 182 T HN 0.698 nan 8.240 nan 0.000 0.523 183 K N 0.223 120.656 120.400 0.055 0.000 2.063 183 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 183 K C 1.366 178.053 176.600 0.145 0.000 1.048 183 K CA 1.833 58.180 56.287 0.100 0.000 0.928 183 K CB -0.345 32.191 32.500 0.060 0.000 0.713 183 K HN 0.601 nan 8.250 nan 0.000 0.442 184 D N 0.873 121.330 120.400 0.094 0.000 2.117 184 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 184 D C 1.787 178.147 176.300 0.100 0.000 0.987 184 D CA 1.229 55.276 54.000 0.078 0.000 0.829 184 D CB -0.090 40.739 40.800 0.048 0.000 0.961 184 D HN 0.382 nan 8.370 nan 0.000 0.460 185 E N -0.588 119.692 120.200 0.133 0.000 2.051 185 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 185 E C 2.025 178.807 176.600 0.303 0.000 0.991 185 E CA 0.626 57.142 56.400 0.193 0.000 0.799 185 E CB -0.205 29.604 29.700 0.182 0.000 0.748 185 E HN 0.311 nan 8.360 nan 0.000 0.449 186 Y N 2.161 122.559 120.300 0.163 0.000 2.114 186 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 186 Y C 1.668 177.709 175.900 0.236 0.000 1.165 186 Y CA 1.820 60.040 58.100 0.201 0.000 1.148 186 Y CB -0.025 38.457 38.460 0.037 0.000 0.972 186 Y HN 0.001 nan 8.280 nan 0.000 0.504 187 E N -0.374 119.871 120.200 0.075 0.000 2.516 187 E HA -0.095 4.254 4.350 -0.000 0.000 0.199 187 E C 1.919 178.470 176.600 -0.081 0.000 1.069 187 E CA 0.159 56.533 56.400 -0.044 0.000 0.876 187 E CB -0.064 29.664 29.700 0.046 0.000 0.843 187 E HN 0.498 nan 8.360 nan 0.000 0.530 188 R N -0.001 120.437 120.500 -0.103 0.000 2.276 188 R HA 0.074 4.414 4.340 -0.000 0.000 0.196 188 R C 0.103 176.061 176.300 -0.571 0.000 0.961 188 R CA 0.404 56.316 56.100 -0.313 0.000 1.024 188 R CB 0.304 30.375 30.300 -0.382 0.000 0.940 188 R HN 0.215 nan 8.270 nan 0.000 0.480 189 H N -2.457 116.573 119.070 -0.067 0.000 2.797 189 H HA 0.224 4.780 4.556 -0.000 0.000 0.362 189 H C 0.169 175.391 175.328 -0.177 0.000 1.183 189 H CA -0.759 55.203 56.048 -0.144 0.000 1.197 189 H CB 1.520 31.149 29.762 -0.220 0.000 1.835 189 H HN -0.208 nan 8.280 nan 0.000 0.567 190 N N -0.439 118.190 118.700 -0.118 0.000 2.724 190 N HA -0.007 4.733 4.740 -0.000 0.000 0.226 190 N C -0.366 175.006 175.510 -0.230 0.000 1.030 190 N CA 0.514 53.495 53.050 -0.116 0.000 1.038 190 N CB 0.438 38.881 38.487 -0.075 0.000 1.475 190 N HN 0.494 nan 8.380 nan 0.000 0.472 191 S N -0.113 115.385 115.700 -0.336 0.000 2.489 191 S HA 0.357 4.827 4.470 -0.000 0.000 0.277 191 S C -1.134 173.067 174.600 -0.665 0.000 1.230 191 S CA -0.582 57.395 58.200 -0.373 0.000 1.053 191 S CB 0.109 63.179 63.200 -0.218 0.000 0.955 191 S HN 0.232 nan 8.310 nan 0.000 0.488 192 Y N 1.528 121.555 120.300 -0.456 0.000 2.341 192 Y HA 0.507 5.057 4.550 -0.000 0.000 0.338 192 Y C 0.507 176.265 175.900 -0.238 0.000 0.965 192 Y CA -0.585 57.303 58.100 -0.355 0.000 1.108 192 Y CB 2.338 40.455 38.460 -0.572 0.000 1.180 192 Y HN 0.684 nan 8.280 nan 0.000 0.458 193 T N 2.472 117.065 114.554 0.064 0.000 2.886 193 T HA 0.303 4.652 4.350 -0.000 0.000 0.292 193 T C -1.344 173.264 174.700 -0.153 0.000 1.012 193 T CA -0.595 61.488 62.100 -0.027 0.000 0.982 193 T CB 1.205 70.031 68.868 -0.070 0.000 1.018 193 T HN 0.721 nan 8.240 nan 0.000 0.451 194 c N 4.005 122.377 118.600 -0.380 0.000 2.271 194 c HA 0.627 5.197 4.570 -0.000 0.000 0.323 194 c C -0.010 173.839 174.090 -0.401 0.000 1.245 194 c CA -0.485 55.390 56.329 -0.757 0.000 1.548 194 c CB -0.861 41.148 42.510 -0.836 0.000 2.214 194 c HN 1.004 nan 8.230 nan 0.000 0.477 195 E N 4.396 124.389 120.200 -0.345 0.000 2.176 195 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 195 E C -0.906 175.582 176.600 -0.186 0.000 0.893 195 E CA -0.320 55.959 56.400 -0.202 0.000 0.761 195 E CB 1.664 31.283 29.700 -0.135 0.000 1.133 195 E HN 0.865 nan 8.360 nan 0.000 0.409 196 A N 3.707 126.438 122.820 -0.148 0.000 2.303 196 A HA 0.488 4.808 4.320 -0.000 0.000 0.320 196 A C -0.566 176.970 177.584 -0.081 0.000 1.192 196 A CA -0.588 51.370 52.037 -0.131 0.000 0.821 196 A CB 1.579 20.484 19.000 -0.158 0.000 1.188 196 A HN 0.553 nan 8.150 nan 0.000 0.492 197 T N 3.510 118.027 114.554 -0.061 0.000 2.756 197 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 197 T C -0.574 174.125 174.700 -0.002 0.000 0.985 197 T CA -0.017 62.065 62.100 -0.030 0.000 0.955 197 T CB 0.025 68.872 68.868 -0.035 0.000 0.930 197 T HN 0.707 nan 8.240 nan 0.000 0.451 198 H N 1.989 121.001 119.070 -0.096 0.000 2.928 198 H HA 0.341 4.897 4.556 -0.000 0.000 0.371 198 H C 0.753 176.054 175.328 -0.045 0.000 1.186 198 H CA -0.729 55.262 56.048 -0.095 0.000 1.134 198 H CB 1.979 31.660 29.762 -0.135 0.000 1.824 198 H HN 0.559 nan 8.280 nan 0.000 0.554 199 K N 0.980 121.052 120.400 -0.546 0.000 2.281 199 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 199 K C 0.922 177.518 176.600 -0.007 0.000 1.046 199 K CA 1.863 57.994 56.287 -0.260 0.000 0.938 199 K CB -0.051 32.249 32.500 -0.334 0.000 0.737 199 K HN 0.602 nan 8.250 nan 0.000 0.458 200 T N -1.072 113.635 114.554 0.254 0.000 3.308 200 T HA 0.016 4.366 4.350 -0.000 0.000 0.255 200 T C 0.159 174.933 174.700 0.124 0.000 1.162 200 T CA 0.171 62.409 62.100 0.231 0.000 1.031 200 T CB -0.513 68.532 68.868 0.295 0.000 0.973 200 T HN 0.240 nan 8.240 nan 0.000 0.544 201 S N -0.935 114.814 115.700 0.083 0.000 2.675 201 S HA 0.304 4.774 4.470 -0.000 0.000 0.297 201 S C 0.584 175.196 174.600 0.021 0.000 1.035 201 S CA -0.275 57.952 58.200 0.044 0.000 0.852 201 S CB 0.819 64.043 63.200 0.041 0.000 1.051 201 S HN 0.239 nan 8.310 nan 0.000 0.451 202 T N -0.168 114.392 114.554 0.010 0.000 2.857 202 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 202 T C 1.065 175.763 174.700 -0.004 0.000 1.048 202 T CA 1.100 63.199 62.100 -0.001 0.000 1.139 202 T CB -0.799 68.068 68.868 -0.001 0.000 0.874 202 T HN 1.413 nan 8.240 nan 0.000 0.455 203 S N 3.363 119.062 115.700 -0.002 0.000 2.475 203 S HA 0.496 4.966 4.470 -0.000 0.000 0.281 203 S C -2.525 172.069 174.600 -0.010 0.000 1.198 203 S CA -1.647 56.548 58.200 -0.008 0.000 1.063 203 S CB 0.824 64.019 63.200 -0.007 0.000 0.972 203 S HN 0.262 nan 8.310 nan 0.000 0.486 204 P HA 0.204 nan 4.420 nan 0.000 0.269 204 P C -0.533 176.746 177.300 -0.036 0.000 1.215 204 P CA -0.384 62.698 63.100 -0.030 0.000 0.780 204 P CB 0.479 32.155 31.700 -0.041 0.000 0.898 205 I N 1.665 122.206 120.570 -0.048 0.000 2.352 205 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 205 I C 0.146 176.219 176.117 -0.073 0.000 1.036 205 I CA -0.624 60.644 61.300 -0.053 0.000 1.336 205 I CB 1.009 38.974 38.000 -0.059 0.000 1.407 205 I HN 0.004 nan 8.210 nan 0.000 0.497 206 V N 7.275 127.152 119.914 -0.063 0.000 2.384 206 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 206 V C -0.036 176.019 176.094 -0.066 0.000 1.020 206 V CA -0.810 61.446 62.300 -0.075 0.000 0.850 206 V CB 1.530 33.317 31.823 -0.059 0.000 0.987 206 V HN 0.535 nan 8.190 nan 0.000 0.436 207 K N 2.764 123.112 120.400 -0.086 0.000 2.376 207 K HA 0.794 5.114 4.320 -0.000 0.000 0.257 207 K C -0.524 176.056 176.600 -0.033 0.000 0.939 207 K CA -0.231 56.023 56.287 -0.055 0.000 0.809 207 K CB 2.099 34.555 32.500 -0.073 0.000 1.121 207 K HN 0.741 nan 8.250 nan 0.000 0.425 208 S N 2.332 118.048 115.700 0.027 0.000 2.625 208 S HA 0.854 5.324 4.470 -0.000 0.000 0.271 208 S C -1.847 172.858 174.600 0.174 0.000 1.161 208 S CA -0.727 57.497 58.200 0.040 0.000 0.820 208 S CB 0.806 63.987 63.200 -0.030 0.000 1.137 208 S HN 0.447 nan 8.310 nan 0.000 0.470 209 F N 0.377 120.387 119.950 0.100 0.000 2.719 209 F HA 0.671 5.198 4.527 -0.000 0.000 0.309 209 F C -1.378 174.511 175.800 0.147 0.000 1.138 209 F CA -0.971 57.090 58.000 0.103 0.000 0.943 209 F CB 0.724 39.785 39.000 0.103 0.000 1.304 209 F HN 0.465 nan 8.300 nan 0.000 0.445 210 N N 1.775 120.665 118.700 0.315 0.000 2.384 210 N HA 0.448 5.188 4.740 -0.000 0.000 0.301 210 N C 0.108 175.829 175.510 0.352 0.000 1.133 210 N CA -0.799 52.368 53.050 0.195 0.000 0.853 210 N CB 2.641 41.185 38.487 0.096 0.000 1.241 210 N HN 0.727 nan 8.380 nan 0.000 0.502 211 R N 0.709 121.365 120.500 0.260 0.000 2.100 211 R HA -0.067 4.273 4.340 -0.000 0.000 0.220 211 R C 1.417 177.795 176.300 0.130 0.000 1.091 211 R CA 1.026 57.264 56.100 0.231 0.000 0.986 211 R CB -0.227 30.142 30.300 0.115 0.000 0.888 211 R HN 0.651 nan 8.270 nan 0.000 0.444 212 N N 2.059 120.808 118.700 0.082 0.000 2.322 212 N HA -0.226 4.514 4.740 -0.000 0.000 0.189 212 N C -0.273 175.273 175.510 0.060 0.000 1.012 212 N CA 1.302 54.383 53.050 0.051 0.000 0.880 212 N CB -0.137 38.367 38.487 0.030 0.000 0.967 212 N HN 0.411 nan 8.380 nan 0.000 0.439 213 E N -1.187 119.065 120.200 0.086 0.000 2.260 213 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 213 E C -0.801 175.855 176.600 0.094 0.000 0.887 213 E CA -1.038 55.408 56.400 0.076 0.000 0.777 213 E CB 1.381 31.120 29.700 0.066 0.000 1.205 213 E HN 0.180 nan 8.360 nan 0.000 0.414 214 C N 0.000 119.341 119.300 0.068 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.051 59.018 0.055 0.000 1.963 214 C CB 0.000 27.769 27.740 0.048 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568