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 2ia2_1_B DATA FIRST_RESID 17 DATA SEQUENCE VQSLARGLAV IRCFDHRNQR RTLSDVARXX XLTRATARRF LLTLVELGYV DATA SEQUENCE ATDGSAFWLT PRVLELGYSY LSSLSLPEVA QPHLEKLSHK VHESSSVSIL DATA SEQUENCE DGADIVYVAR VPVSRIXTVG ITIGTRLPAY ATSXGRVLLA GLPDDELDAY DATA SEQUENCE LEKLDIQRLT ERTITARDEL KAAILAVRAD GICVLDQELE AGLRSXAAPI DATA SEQUENCE RGASGLTVAA VNISTPAARY SLEDLHSDLI PSLRVTATDI EQDLATVNR 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.100 176.094 0.010 0.000 1.182 17 V CA 0.000 62.307 62.300 0.012 0.000 1.235 17 V CB 0.000 31.830 31.823 0.012 0.000 1.184 18 Q N 1.701 121.516 119.800 0.024 0.000 2.163 18 Q HA -0.036 4.305 4.340 0.001 0.000 0.198 18 Q C 1.680 177.702 176.000 0.038 0.000 0.954 18 Q CA 1.785 57.604 55.803 0.026 0.000 0.851 18 Q CB 0.370 29.133 28.738 0.042 0.000 0.928 18 Q HN 0.826 nan 8.270 nan 0.000 0.459 19 S N 1.123 116.881 115.700 0.096 0.000 2.406 19 S HA -0.107 4.364 4.470 0.001 0.000 0.228 19 S C 1.757 176.387 174.600 0.051 0.000 1.020 19 S CA 0.629 58.957 58.200 0.213 0.000 0.965 19 S CB -0.191 63.190 63.200 0.301 0.000 0.798 19 S HN 0.305 nan 8.310 nan 0.000 0.488 20 L N 2.470 123.702 121.223 0.014 0.000 1.970 20 L HA -0.045 4.296 4.340 0.001 0.000 0.212 20 L C 2.428 179.227 176.870 -0.119 0.000 1.071 20 L CA 2.098 56.913 54.840 -0.042 0.000 0.751 20 L CB -1.311 40.736 42.059 -0.021 0.000 0.889 20 L HN 0.245 nan 8.230 nan 0.000 0.432 21 A N -0.428 122.330 122.820 -0.103 0.000 1.927 21 A HA -0.312 4.008 4.320 0.001 0.000 0.220 21 A C 2.627 180.085 177.584 -0.209 0.000 1.185 21 A CA 3.201 55.164 52.037 -0.123 0.000 0.639 21 A CB -1.071 17.879 19.000 -0.084 0.000 0.820 21 A HN 0.537 nan 8.150 nan 0.000 0.451 22 R N -1.106 119.204 120.500 -0.317 0.000 2.066 22 R HA 0.064 4.404 4.340 0.001 0.000 0.232 22 R C 2.637 178.486 176.300 -0.752 0.000 1.131 22 R CA 1.966 57.743 56.100 -0.539 0.000 0.955 22 R CB -2.087 nan 30.300 nan 0.000 0.851 22 R HN 0.781 nan 8.270 nan 0.000 0.432 23 G N 0.566 108.846 108.800 -0.867 0.000 2.443 23 G HA2 -0.086 3.875 3.960 0.001 0.000 0.219 23 G HA3 -0.086 3.875 3.960 0.001 0.000 0.219 23 G C 1.678 176.410 174.900 -0.279 0.000 1.131 23 G CA 0.838 45.602 45.100 -0.560 0.000 0.775 23 G HN 0.426 nan 8.290 nan 0.000 0.547 24 L N 0.372 121.455 121.223 -0.234 0.000 2.156 24 L HA 0.043 4.384 4.340 0.001 0.000 0.208 24 L C 3.332 180.123 176.870 -0.132 0.000 1.095 24 L CA 0.780 55.527 54.840 -0.155 0.000 0.770 24 L CB -0.333 41.652 42.059 -0.124 0.000 0.914 24 L HN 0.296 nan 8.230 nan 0.000 0.439 25 A N -0.154 122.565 122.820 -0.168 0.000 1.930 25 A HA -0.130 4.191 4.320 0.001 0.000 0.217 25 A C 2.342 179.844 177.584 -0.137 0.000 1.175 25 A CA 1.490 53.442 52.037 -0.142 0.000 0.627 25 A CB -0.703 18.202 19.000 -0.159 0.000 0.815 25 A HN 0.173 nan 8.150 nan 0.000 0.443 26 V N 0.271 120.085 119.914 -0.166 0.000 2.287 26 V HA -0.296 3.825 4.120 0.001 0.000 0.248 26 V C 2.423 178.525 176.094 0.014 0.000 1.053 26 V CA 2.111 64.342 62.300 -0.114 0.000 1.027 26 V CB -0.696 31.066 31.823 -0.103 0.000 0.646 26 V HN 0.586 nan 8.190 nan 0.000 0.447 27 I N -0.354 120.247 120.570 0.051 0.000 2.151 27 I HA -0.297 3.874 4.170 0.001 0.000 0.243 27 I C 2.577 178.803 176.117 0.181 0.000 1.080 27 I CA 1.776 63.170 61.300 0.157 0.000 1.339 27 I CB -0.383 37.631 38.000 0.023 0.000 1.039 27 I HN 0.217 nan 8.210 nan 0.000 0.409 28 R N 0.150 120.679 120.500 0.047 0.000 2.323 28 R HA -0.065 4.276 4.340 0.001 0.000 0.198 28 R C 2.086 178.381 176.300 -0.008 0.000 0.988 28 R CA 1.012 57.130 56.100 0.030 0.000 1.041 28 R CB -0.339 29.955 30.300 -0.010 0.000 0.926 28 R HN 0.607 nan 8.270 nan 0.000 0.476 29 C N -0.988 118.253 119.300 -0.099 0.000 2.626 29 C HA 0.271 4.732 4.460 0.001 0.000 0.266 29 C C 0.509 175.316 174.990 -0.305 0.000 1.317 29 C CA -1.019 57.863 59.018 -0.226 0.000 1.716 29 C CB -1.211 26.337 27.740 -0.320 0.000 1.819 29 C HN 0.015 nan 8.230 nan 0.000 0.578 30 F N 3.219 123.185 119.950 0.027 0.000 2.404 30 F HA 0.560 5.088 4.527 0.001 0.000 0.345 30 F C 0.424 176.248 175.800 0.041 0.000 1.110 30 F CA 0.031 58.062 58.000 0.051 0.000 1.130 30 F CB 0.851 39.897 39.000 0.077 0.000 1.129 30 F HN 0.420 nan 8.300 nan 0.000 0.500 31 D N -0.310 120.214 120.400 0.207 0.000 2.946 31 D HA 0.227 4.867 4.640 0.001 0.000 0.337 31 D C 0.819 177.184 176.300 0.109 0.000 1.332 31 D CA -0.218 53.857 54.000 0.126 0.000 0.935 31 D CB -0.081 40.762 40.800 0.071 0.000 1.440 31 D HN 0.338 nan 8.370 nan 0.000 0.540 32 H N -0.759 118.353 119.070 0.070 0.000 2.387 32 H HA 0.059 4.615 4.556 0.001 0.000 0.299 32 H C 1.757 177.116 175.328 0.051 0.000 1.090 32 H CA 2.054 58.134 56.048 0.054 0.000 1.332 32 H CB -0.429 29.355 29.762 0.036 0.000 1.386 32 H HN 0.264 nan 8.280 nan 0.000 0.516 33 R N 0.302 120.830 120.500 0.045 0.000 2.236 33 R HA 0.026 4.367 4.340 0.001 0.000 0.208 33 R C -0.371 175.957 176.300 0.048 0.000 1.036 33 R CA 0.503 56.625 56.100 0.036 0.000 1.001 33 R CB 0.251 30.565 30.300 0.023 0.000 0.896 33 R HN 0.554 nan 8.270 nan 0.000 0.464 34 N N 1.061 119.805 118.700 0.073 0.000 2.726 34 N HA 0.101 4.841 4.740 0.001 0.000 0.253 34 N C 0.033 175.676 175.510 0.221 0.000 1.530 34 N CA -0.033 53.078 53.050 0.102 0.000 0.772 34 N CB 1.486 39.993 38.487 0.034 0.000 1.220 34 N HN 0.138 nan 8.380 nan 0.000 0.508 35 Q N 0.130 120.050 119.800 0.199 0.000 2.331 35 Q HA 0.129 4.470 4.340 0.001 0.000 0.203 35 Q C 0.026 176.208 176.000 0.303 0.000 0.944 35 Q CA 0.843 56.779 55.803 0.221 0.000 0.892 35 Q CB 0.558 29.355 28.738 0.097 0.000 0.983 35 Q HN 0.211 nan 8.270 nan 0.000 0.482 36 R N 0.086 120.781 120.500 0.324 0.000 2.604 36 R HA 0.477 4.818 4.340 0.001 0.000 0.281 36 R C -1.100 175.451 176.300 0.419 0.000 1.020 36 R CA -0.499 55.844 56.100 0.404 0.000 0.899 36 R CB 2.019 32.447 30.300 0.212 0.000 1.205 36 R HN -0.078 nan 8.270 nan 0.000 0.450 37 R N 0.755 121.603 120.500 0.581 0.000 2.628 37 R HA 0.316 4.657 4.340 0.001 0.000 0.288 37 R C -0.320 176.251 176.300 0.452 0.000 0.980 37 R CA -0.757 55.577 56.100 0.391 0.000 0.891 37 R CB 2.431 32.856 30.300 0.209 0.000 1.188 37 R HN 0.710 nan 8.270 nan 0.000 0.450 38 T N -0.375 114.366 114.554 0.311 0.000 2.766 38 T HA 0.051 4.402 4.350 0.001 0.000 0.295 38 T C 1.263 176.150 174.700 0.311 0.000 1.024 38 T CA -0.761 61.546 62.100 0.344 0.000 1.018 38 T CB 0.674 69.664 68.868 0.203 0.000 1.002 38 T HN 0.400 nan 8.240 nan 0.000 0.532 39 L N 1.401 122.831 121.223 0.345 0.000 2.081 39 L HA -0.014 4.326 4.340 0.001 0.000 0.212 39 L C 2.853 179.760 176.870 0.061 0.000 1.080 39 L CA 2.517 57.439 54.840 0.138 0.000 0.754 39 L CB -1.726 40.445 42.059 0.186 0.000 0.893 39 L HN 1.030 nan 8.230 nan 0.000 0.433 40 S N -0.977 114.774 115.700 0.084 0.000 2.343 40 S HA -0.269 4.202 4.470 0.001 0.000 0.219 40 S C 1.974 176.589 174.600 0.026 0.000 1.033 40 S CA 1.642 59.870 58.200 0.048 0.000 1.014 40 S CB -0.847 62.385 63.200 0.053 0.000 0.915 40 S HN 0.512 nan 8.310 nan 0.000 0.435 41 D N 0.835 121.257 120.400 0.037 0.000 2.149 41 D HA -0.071 4.570 4.640 0.001 0.000 0.198 41 D C 0.480 176.753 176.300 -0.044 0.000 0.990 41 D CA 0.619 54.623 54.000 0.007 0.000 0.839 41 D CB -0.382 40.436 40.800 0.030 0.000 0.948 41 D HN 0.239 nan 8.370 nan 0.000 0.460 42 V N 0.935 120.818 119.914 -0.052 0.000 2.356 42 V HA 0.345 4.465 4.120 0.001 0.000 0.244 42 V C 0.356 176.405 176.094 -0.074 0.000 1.120 42 V CA 0.405 62.637 62.300 -0.113 0.000 1.181 42 V CB -0.547 31.197 31.823 -0.132 0.000 1.244 42 V HN 0.282 nan 8.190 nan 0.000 0.487 43 A N 3.912 126.688 122.820 -0.073 0.000 2.599 43 A HA 0.798 5.119 4.320 0.001 0.000 0.300 43 A C 0.082 177.637 177.584 -0.049 0.000 1.151 43 A CA 0.275 52.286 52.037 -0.044 0.000 0.883 43 A CB 0.821 19.805 19.000 -0.026 0.000 1.480 43 A HN 1.777 nan 8.150 nan 0.000 0.401 49 T N -0.191 114.381 114.554 0.030 0.000 2.903 49 T HA 0.430 4.781 4.350 0.001 0.000 0.314 49 T C 1.189 175.900 174.700 0.018 0.000 1.078 49 T CA 0.717 62.828 62.100 0.019 0.000 1.114 49 T CB 0.189 nan 68.868 nan 0.000 0.987 49 T HN 1.187 nan 8.240 nan 0.000 0.548 50 R N 1.501 122.006 120.500 0.009 0.000 2.073 50 R HA 0.004 4.345 4.340 0.001 0.000 0.234 50 R C 2.687 178.985 176.300 -0.003 0.000 1.134 50 R CA 1.704 57.807 56.100 0.005 0.000 0.952 50 R CB -0.669 29.637 30.300 0.009 0.000 0.850 50 R HN 0.784 nan 8.270 nan 0.000 0.433 51 A N 0.293 123.107 122.820 -0.009 0.000 1.908 51 A HA -0.200 4.120 4.320 0.001 0.000 0.218 51 A C 2.214 179.764 177.584 -0.057 0.000 1.181 51 A CA 2.303 54.324 52.037 -0.026 0.000 0.627 51 A CB -1.085 17.900 19.000 -0.026 0.000 0.818 51 A HN 0.667 nan 8.150 nan 0.000 0.445 52 T N -1.383 113.141 114.554 -0.049 0.000 2.737 52 T HA 0.070 4.420 4.350 0.001 0.000 0.265 52 T C 2.040 176.710 174.700 -0.051 0.000 1.038 52 T CA 1.485 63.526 62.100 -0.097 0.000 1.144 52 T CB -0.775 68.083 68.868 -0.017 0.000 0.866 52 T HN 0.639 nan 8.240 nan 0.000 0.434 53 A N 2.016 124.883 122.820 0.077 0.000 2.032 53 A HA -0.136 4.185 4.320 0.001 0.000 0.221 53 A C 2.446 180.032 177.584 0.002 0.000 1.165 53 A CA 1.791 53.898 52.037 0.117 0.000 0.645 53 A CB -0.808 18.211 19.000 0.032 0.000 0.807 53 A HN 0.571 nan 8.150 nan 0.000 0.453 54 R N -0.810 119.657 120.500 -0.055 0.000 2.093 54 R HA -0.091 4.249 4.340 0.001 0.000 0.224 54 R C 2.504 178.745 176.300 -0.097 0.000 1.101 54 R CA 1.371 57.423 56.100 -0.080 0.000 0.979 54 R CB -0.390 29.889 30.300 -0.035 0.000 0.877 54 R HN 0.449 nan 8.270 nan 0.000 0.441 55 R N 0.611 121.005 120.500 -0.178 0.000 2.083 55 R HA -0.151 4.189 4.340 0.001 0.000 0.237 55 R C 2.074 178.230 176.300 -0.239 0.000 1.137 55 R CA 2.034 57.975 56.100 -0.266 0.000 0.951 55 R CB -1.785 28.248 30.300 -0.444 0.000 0.851 55 R HN 0.297 nan 8.270 nan 0.000 0.434 56 F N 0.956 120.874 119.950 -0.054 0.000 2.102 56 F HA 0.032 4.560 4.527 0.001 0.000 0.298 56 F C 2.376 178.136 175.800 -0.067 0.000 1.105 56 F CA 1.219 59.187 58.000 -0.054 0.000 1.239 56 F CB -0.706 38.258 39.000 -0.061 0.000 0.991 56 F HN 0.025 nan 8.300 nan 0.000 0.474 57 L N -0.515 120.733 121.223 0.042 0.000 2.012 57 L HA -0.247 4.094 4.340 0.001 0.000 0.210 57 L C 2.474 179.352 176.870 0.014 0.000 1.073 57 L CA 1.166 55.945 54.840 -0.101 0.000 0.748 57 L CB -0.787 40.939 42.059 -0.556 0.000 0.891 57 L HN 0.186 nan 8.230 nan 0.000 0.431 58 L N -0.836 120.404 121.223 0.029 0.000 2.046 58 L HA -0.213 4.127 4.340 0.001 0.000 0.208 58 L C 2.645 179.546 176.870 0.051 0.000 1.077 58 L CA 1.613 56.489 54.840 0.061 0.000 0.747 58 L CB -0.970 41.110 42.059 0.035 0.000 0.896 58 L HN 0.336 nan 8.230 nan 0.000 0.432 59 T N 0.489 115.070 114.554 0.046 0.000 2.652 59 T HA -0.209 4.141 4.350 0.001 0.000 0.267 59 T C 1.983 176.743 174.700 0.100 0.000 1.039 59 T CA 1.349 63.489 62.100 0.067 0.000 1.153 59 T CB -0.359 68.560 68.868 0.084 0.000 0.863 59 T HN 0.199 nan 8.240 nan 0.000 0.428 60 L N 0.638 121.930 121.223 0.115 0.000 2.083 60 L HA -0.085 4.256 4.340 0.001 0.000 0.209 60 L C 2.716 179.657 176.870 0.119 0.000 1.083 60 L CA 0.757 55.685 54.840 0.146 0.000 0.752 60 L CB -0.729 41.401 42.059 0.119 0.000 0.899 60 L HN 0.140 nan 8.230 nan 0.000 0.433 61 V N -0.347 119.611 119.914 0.074 0.000 2.287 61 V HA -0.279 3.842 4.120 0.001 0.000 0.248 61 V C 2.602 178.702 176.094 0.009 0.000 1.053 61 V CA 1.733 64.047 62.300 0.023 0.000 1.027 61 V CB -0.412 31.437 31.823 0.043 0.000 0.646 61 V HN 0.435 nan 8.190 nan 0.000 0.447 62 E N -0.097 120.122 120.200 0.031 0.000 2.085 62 E HA -0.190 4.161 4.350 0.001 0.000 0.194 62 E C 2.074 178.685 176.600 0.019 0.000 0.994 62 E CA 1.337 57.750 56.400 0.021 0.000 0.801 62 E CB -0.231 29.486 29.700 0.029 0.000 0.743 62 E HN 0.541 nan 8.360 nan 0.000 0.453 63 L N -0.877 120.383 121.223 0.062 0.000 2.478 63 L HA 0.057 4.397 4.340 0.001 0.000 0.223 63 L C 1.494 178.300 176.870 -0.107 0.000 1.140 63 L CA 0.592 55.472 54.840 0.067 0.000 0.842 63 L CB -0.027 42.194 42.059 0.269 0.000 0.953 63 L HN 0.249 nan 8.230 nan 0.000 0.452 64 G N -1.330 107.413 108.800 -0.095 0.000 2.141 64 G HA2 -0.325 3.636 3.960 0.001 0.000 0.231 64 G HA3 -0.325 3.636 3.960 0.001 0.000 0.231 64 G C 0.388 175.134 174.900 -0.256 0.000 0.984 64 G CA 0.109 45.093 45.100 -0.195 0.000 0.660 64 G HN 0.349 nan 8.290 nan 0.000 0.525 65 Y N -0.551 119.720 120.300 -0.047 0.000 2.517 65 Y HA 0.476 5.026 4.550 0.001 0.000 0.281 65 Y C 1.450 177.284 175.900 -0.111 0.000 1.125 65 Y CA 0.594 58.660 58.100 -0.055 0.000 1.283 65 Y CB 0.761 39.206 38.460 -0.025 0.000 1.042 65 Y HN 0.199 nan 8.280 nan 0.000 0.547 66 V N 0.021 119.931 119.914 -0.007 0.000 2.656 66 V HA 0.785 4.905 4.120 0.001 0.000 0.307 66 V C -0.361 175.543 176.094 -0.316 0.000 1.051 66 V CA -1.275 60.922 62.300 -0.170 0.000 0.893 66 V CB 1.502 33.293 31.823 -0.054 0.000 0.999 66 V HN 0.074 nan 8.190 nan 0.000 0.426 67 A N 2.686 125.074 122.820 -0.721 0.000 2.330 67 A HA 0.949 5.269 4.320 0.001 0.000 0.329 67 A C -0.306 176.369 177.584 -1.514 0.000 1.135 67 A CA -0.559 50.885 52.037 -0.989 0.000 0.817 67 A CB 2.084 20.503 19.000 -0.968 0.000 1.269 67 A HN 0.761 nan 8.150 nan 0.000 0.469 68 T N -0.723 113.184 114.554 -1.079 0.000 2.883 68 T HA 0.500 4.850 4.350 0.001 0.000 0.301 68 T C -1.280 173.242 174.700 -0.297 0.000 1.158 68 T CA 0.012 61.585 62.100 -0.879 0.000 1.007 68 T CB 1.352 69.738 68.868 -0.803 0.000 1.186 68 T HN 0.731 nan 8.240 nan 0.000 0.499 69 D N 0.449 120.830 120.400 -0.031 0.000 2.593 69 D HA 0.352 4.992 4.640 0.001 0.000 0.241 69 D C 1.358 177.628 176.300 -0.050 0.000 1.257 69 D CA 0.422 54.461 54.000 0.065 0.000 0.828 69 D CB -0.162 40.749 40.800 0.184 0.000 1.049 69 D HN 0.984 nan 8.370 nan 0.000 0.490 70 G N -0.130 108.571 108.800 -0.166 0.000 2.363 70 G HA2 -0.396 3.565 3.960 0.001 0.000 0.238 70 G HA3 -0.396 3.565 3.960 0.001 0.000 0.238 70 G C 1.129 175.945 174.900 -0.140 0.000 1.062 70 G CA 0.694 45.716 45.100 -0.131 0.000 0.629 70 G HN 0.581 nan 8.290 nan 0.000 0.514 71 S N -0.075 115.548 115.700 -0.127 0.000 2.655 71 S HA 0.716 5.187 4.470 0.001 0.000 0.231 71 S C 1.325 175.894 174.600 -0.052 0.000 1.044 71 S CA 1.549 59.721 58.200 -0.046 0.000 0.910 71 S CB -0.097 63.110 63.200 0.010 0.000 0.833 71 S HN 1.843 nan 8.310 nan 0.000 0.581 72 A N 0.351 123.149 122.820 -0.037 0.000 2.299 72 A HA 0.773 5.094 4.320 0.001 0.000 0.332 72 A C -1.372 176.185 177.584 -0.046 0.000 1.131 72 A CA -0.550 51.559 52.037 0.119 0.000 0.844 72 A CB 0.484 19.628 19.000 0.239 0.000 1.251 72 A HN 0.451 nan 8.150 nan 0.000 0.486 73 F N -0.666 119.491 119.950 0.344 0.000 2.563 73 F HA 0.683 5.210 4.527 0.001 0.000 0.316 73 F C -0.394 175.538 175.800 0.220 0.000 1.076 73 F CA -0.154 57.931 58.000 0.142 0.000 0.921 73 F CB 1.852 40.947 39.000 0.158 0.000 1.209 73 F HN 0.864 nan 8.300 nan 0.000 0.462 74 W N 1.625 122.841 121.300 -0.140 0.000 3.074 74 W HA 0.786 5.446 4.660 0.001 0.000 0.332 74 W C -2.512 173.697 176.519 -0.517 0.000 1.253 74 W CA -1.332 55.722 57.345 -0.485 0.000 1.180 74 W CB 0.597 29.941 29.460 -0.195 0.000 1.445 74 W HN 0.378 nan 8.180 nan 0.000 0.573 75 L N 2.883 123.872 121.223 -0.391 0.000 2.395 75 L HA 0.570 4.911 4.340 0.001 0.000 0.269 75 L C 0.995 177.858 176.870 -0.012 0.000 1.133 75 L CA -0.476 54.224 54.840 -0.233 0.000 0.812 75 L CB 1.272 43.236 42.059 -0.158 0.000 1.125 75 L HN 0.664 nan 8.230 nan 0.000 0.452 76 T N -1.715 112.820 114.554 -0.032 0.000 2.936 76 T HA 0.391 4.742 4.350 0.001 0.000 0.282 76 T C -2.009 172.698 174.700 0.013 0.000 1.003 76 T CA -1.890 60.217 62.100 0.012 0.000 1.005 76 T CB 1.609 70.450 68.868 -0.045 0.000 1.097 76 T HN 0.321 nan 8.240 nan 0.000 0.532 77 P HA 0.044 nan 4.420 nan 0.000 0.228 77 P C 1.380 178.673 177.300 -0.013 0.000 1.151 77 P CA 0.437 63.530 63.100 -0.012 0.000 0.770 77 P CB 0.010 31.700 31.700 -0.016 0.000 0.786 78 R N 0.254 120.732 120.500 -0.036 0.000 2.152 78 R HA -0.089 4.251 4.340 0.001 0.000 0.232 78 R C 1.553 177.904 176.300 0.085 0.000 1.117 78 R CA 0.974 57.024 56.100 -0.084 0.000 0.981 78 R CB -0.618 29.481 30.300 -0.334 0.000 0.870 78 R HN 0.015 nan 8.270 nan 0.000 0.451 79 V N 1.494 121.536 119.914 0.214 0.000 2.453 79 V HA -0.276 3.844 4.120 0.001 0.000 0.252 79 V C 2.259 178.444 176.094 0.153 0.000 1.068 79 V CA 1.639 64.107 62.300 0.279 0.000 1.070 79 V CB -0.447 31.468 31.823 0.152 0.000 0.664 79 V HN 0.379 nan 8.190 nan 0.000 0.461 80 L N -0.297 120.962 121.223 0.059 0.000 2.265 80 L HA -0.119 4.222 4.340 0.001 0.000 0.215 80 L C 2.537 179.474 176.870 0.112 0.000 1.117 80 L CA 1.016 55.866 54.840 0.018 0.000 0.782 80 L CB -0.583 41.425 42.059 -0.085 0.000 0.914 80 L HN 0.356 nan 8.230 nan 0.000 0.441 81 E N 0.474 120.748 120.200 0.123 0.000 2.409 81 E HA -0.080 4.271 4.350 0.001 0.000 0.198 81 E C 0.887 177.588 176.600 0.168 0.000 1.024 81 E CA 0.574 57.056 56.400 0.137 0.000 0.861 81 E CB -0.074 29.693 29.700 0.112 0.000 0.788 81 E HN 0.481 nan 8.360 nan 0.000 0.521 82 L N 0.924 122.254 121.223 0.179 0.000 2.384 82 L HA 0.157 4.497 4.340 0.001 0.000 0.258 82 L C 1.304 178.228 176.870 0.090 0.000 1.266 82 L CA 0.144 55.063 54.840 0.133 0.000 1.162 82 L CB -0.249 41.864 42.059 0.090 0.000 1.375 82 L HN 0.106 nan 8.230 nan 0.000 0.420 83 G N 0.266 109.115 108.800 0.082 0.000 2.220 83 G HA2 -0.430 3.531 3.960 0.001 0.000 0.269 83 G HA3 -0.430 3.531 3.960 0.001 0.000 0.269 83 G C 0.790 175.534 174.900 -0.260 0.000 0.977 83 G CA 0.787 45.816 45.100 -0.118 0.000 0.634 83 G HN 0.544 nan 8.290 nan 0.000 0.539 84 Y N 2.293 122.518 120.300 -0.125 0.000 2.145 84 Y HA -0.096 4.454 4.550 0.001 0.000 0.286 84 Y C 3.102 178.947 175.900 -0.092 0.000 1.145 84 Y CA 2.898 60.932 58.100 -0.110 0.000 1.148 84 Y CB -0.181 38.257 38.460 -0.037 0.000 0.981 84 Y HN 0.564 nan 8.280 nan 0.000 0.507 85 S N -0.507 115.299 115.700 0.176 0.000 2.442 85 S HA -0.254 4.217 4.470 0.001 0.000 0.236 85 S C 1.686 176.355 174.600 0.116 0.000 1.007 85 S CA 1.425 59.717 58.200 0.153 0.000 0.965 85 S CB -1.102 62.196 63.200 0.163 0.000 0.773 85 S HN 0.742 nan 8.310 nan 0.000 0.504 86 Y N 0.281 120.590 120.300 0.015 0.000 2.500 86 Y HA 0.484 5.035 4.550 0.001 0.000 0.284 86 Y C 1.788 177.657 175.900 -0.052 0.000 1.118 86 Y CA -0.375 57.718 58.100 -0.011 0.000 1.241 86 Y CB -0.435 38.024 38.460 -0.002 0.000 1.171 86 Y HN 0.122 nan 8.280 nan 0.000 0.540 87 L N 1.131 121.939 121.223 -0.691 0.000 2.201 87 L HA -0.115 4.225 4.340 0.001 0.000 0.212 87 L C 2.434 179.104 176.870 -0.334 0.000 1.105 87 L CA 1.565 56.093 54.840 -0.520 0.000 0.775 87 L CB -0.573 41.111 42.059 -0.624 0.000 0.913 87 L HN 0.489 nan 8.230 nan 0.000 0.440 88 S N -1.834 113.638 115.700 -0.380 0.000 2.561 88 S HA -0.033 4.437 4.470 0.001 0.000 0.225 88 S C 1.496 176.019 174.600 -0.130 0.000 0.977 88 S CA 0.521 58.526 58.200 -0.325 0.000 0.926 88 S CB -0.120 62.831 63.200 -0.415 0.000 0.769 88 S HN 0.450 nan 8.310 nan 0.000 0.533 89 S N 0.299 115.955 115.700 -0.075 0.000 2.730 89 S HA 0.427 4.898 4.470 0.001 0.000 0.244 89 S C 0.187 174.789 174.600 0.004 0.000 1.022 89 S CA -0.725 57.467 58.200 -0.013 0.000 1.014 89 S CB -0.481 62.732 63.200 0.022 0.000 0.963 89 S HN 0.396 nan 8.310 nan 0.000 0.540 90 L N 3.613 124.832 121.223 -0.006 0.000 2.525 90 L HA 0.195 4.535 4.340 0.001 0.000 0.278 90 L C 1.062 177.937 176.870 0.008 0.000 1.218 90 L CA -0.198 54.651 54.840 0.017 0.000 0.878 90 L CB 0.303 42.369 42.059 0.011 0.000 1.127 90 L HN 0.428 nan 8.230 nan 0.000 0.492 91 S N 2.531 118.241 115.700 0.016 0.000 2.632 91 S HA 0.149 4.620 4.470 0.001 0.000 0.267 91 S C 0.887 175.493 174.600 0.010 0.000 1.276 91 S CA -0.779 57.427 58.200 0.011 0.000 0.998 91 S CB 1.222 64.430 63.200 0.014 0.000 0.953 91 S HN 0.578 nan 8.310 nan 0.000 0.547 92 L N 1.731 122.958 121.223 0.006 0.000 1.997 92 L HA 0.009 4.349 4.340 0.001 0.000 0.216 92 L C -1.053 175.825 176.870 0.014 0.000 1.074 92 L CA 2.324 57.167 54.840 0.006 0.000 0.763 92 L CB -1.903 40.154 42.059 -0.004 0.000 0.890 92 L HN 0.567 nan 8.230 nan 0.000 0.434 93 P HA -0.167 nan 4.420 nan 0.000 0.216 93 P C 1.338 178.650 177.300 0.020 0.000 1.150 93 P CA 1.713 64.823 63.100 0.017 0.000 0.837 93 P CB -0.101 31.609 31.700 0.017 0.000 0.786 94 E N -0.635 119.576 120.200 0.019 0.000 2.072 94 E HA -0.095 4.256 4.350 0.001 0.000 0.191 94 E C 1.991 178.603 176.600 0.020 0.000 0.985 94 E CA 0.918 57.329 56.400 0.019 0.000 0.801 94 E CB -0.561 29.154 29.700 0.025 0.000 0.750 94 E HN 0.037 nan 8.360 nan 0.000 0.452 95 V N 1.220 121.153 119.914 0.032 0.000 2.358 95 V HA -0.233 3.887 4.120 0.001 0.000 0.246 95 V C 2.222 178.387 176.094 0.117 0.000 1.047 95 V CA 1.866 64.201 62.300 0.059 0.000 1.035 95 V CB -0.495 31.360 31.823 0.054 0.000 0.658 95 V HN 0.316 nan 8.190 nan 0.000 0.452 96 A N -0.885 121.992 122.820 0.094 0.000 1.970 96 A HA -0.169 4.151 4.320 0.001 0.000 0.216 96 A C 2.123 179.761 177.584 0.090 0.000 1.170 96 A CA 1.452 53.566 52.037 0.128 0.000 0.645 96 A CB -0.400 18.636 19.000 0.060 0.000 0.816 96 A HN 0.498 nan 8.150 nan 0.000 0.447 97 Q N 0.568 120.386 119.800 0.030 0.000 2.045 97 Q HA -0.136 4.204 4.340 0.001 0.000 0.206 97 Q C -0.685 175.295 176.000 -0.033 0.000 0.991 97 Q CA 2.766 58.571 55.803 0.003 0.000 0.851 97 Q CB -1.007 27.729 28.738 -0.004 0.000 0.911 97 Q HN 0.503 nan 8.270 nan 0.000 0.418 98 P HA -0.180 nan 4.420 nan 0.000 0.218 98 P C 0.601 177.786 177.300 -0.192 0.000 1.149 98 P CA 1.560 64.550 63.100 -0.183 0.000 0.817 98 P CB -0.225 31.305 31.700 -0.283 0.000 0.785 99 H N -0.280 118.785 119.070 -0.008 0.000 2.389 99 H HA 0.039 4.596 4.556 0.001 0.000 0.299 99 H C 2.279 177.602 175.328 -0.008 0.000 1.081 99 H CA 0.887 56.929 56.048 -0.010 0.000 1.345 99 H CB -0.816 28.937 29.762 -0.014 0.000 1.393 99 H HN 0.157 nan 8.280 nan 0.000 0.520 100 L N 0.758 122.043 121.223 0.103 0.000 2.046 100 L HA -0.141 4.200 4.340 0.001 0.000 0.208 100 L C 2.543 179.438 176.870 0.041 0.000 1.077 100 L CA 1.014 55.889 54.840 0.059 0.000 0.747 100 L CB -0.230 41.856 42.059 0.045 0.000 0.896 100 L HN 0.185 nan 8.230 nan 0.000 0.432 101 E N 0.486 120.701 120.200 0.025 0.000 2.077 101 E HA -0.213 4.138 4.350 0.001 0.000 0.193 101 E C 2.141 178.764 176.600 0.038 0.000 0.989 101 E CA 1.118 57.530 56.400 0.021 0.000 0.800 101 E CB -0.084 29.608 29.700 -0.012 0.000 0.746 101 E HN 0.460 nan 8.360 nan 0.000 0.452 102 K N 0.449 120.867 120.400 0.030 0.000 2.026 102 K HA -0.139 4.181 4.320 0.001 0.000 0.208 102 K C 2.263 178.896 176.600 0.055 0.000 1.048 102 K CA 0.717 57.033 56.287 0.050 0.000 0.929 102 K CB -0.239 32.289 32.500 0.047 0.000 0.713 102 K HN -0.012 nan 8.250 nan 0.000 0.439 103 L N 1.081 122.327 121.223 0.039 0.000 1.994 103 L HA -0.178 4.163 4.340 0.001 0.000 0.208 103 L C 2.042 178.899 176.870 -0.022 0.000 1.071 103 L CA 1.869 56.712 54.840 0.005 0.000 0.745 103 L CB -0.674 41.389 42.059 0.006 0.000 0.892 103 L HN -0.013 nan 8.230 nan 0.000 0.431 104 S N -1.487 114.215 115.700 0.003 0.000 2.382 104 S HA -0.266 4.205 4.470 0.001 0.000 0.228 104 S C 1.949 176.521 174.600 -0.048 0.000 1.027 104 S CA 1.399 59.597 58.200 -0.005 0.000 0.991 104 S CB -0.655 62.568 63.200 0.037 0.000 0.823 104 S HN 0.750 nan 8.310 nan 0.000 0.469 105 H N 1.531 120.540 119.070 -0.101 0.000 2.387 105 H HA 0.046 4.603 4.556 0.001 0.000 0.299 105 H C 2.111 177.214 175.328 -0.376 0.000 1.090 105 H CA 1.922 57.879 56.048 -0.152 0.000 1.332 105 H CB -0.022 29.705 29.762 -0.060 0.000 1.386 105 H HN 0.250 nan 8.280 nan 0.000 0.516 106 K N 0.017 120.246 120.400 -0.285 0.000 2.007 106 K HA -0.072 4.249 4.320 0.001 0.000 0.206 106 K C 1.878 178.218 176.600 -0.434 0.000 1.047 106 K CA 1.548 57.639 56.287 -0.325 0.000 0.937 106 K CB 0.022 32.449 32.500 -0.121 0.000 0.718 106 K HN 0.333 nan 8.250 nan 0.000 0.438 107 V N -2.671 117.062 119.914 -0.302 0.000 3.608 107 V HA 0.094 4.214 4.120 0.001 0.000 0.269 107 V C -0.183 175.860 176.094 -0.085 0.000 1.245 107 V CA 0.155 62.352 62.300 -0.171 0.000 1.138 107 V CB -0.613 31.146 31.823 -0.106 0.000 0.841 107 V HN 0.399 nan 8.190 nan 0.000 0.451 108 H N 0.463 119.527 119.070 -0.010 0.000 2.770 108 H HA -0.089 4.467 4.556 0.001 0.000 0.309 108 H C -0.186 175.172 175.328 0.049 0.000 1.206 108 H CA 1.311 57.366 56.048 0.011 0.000 1.147 108 H CB -1.397 28.368 29.762 0.005 0.000 1.422 108 H HN 0.728 nan 8.280 nan 0.000 0.420 109 E N -0.272 119.981 120.200 0.089 0.000 2.383 109 E HA 0.391 4.741 4.350 0.001 0.000 0.275 109 E C -0.017 176.615 176.600 0.054 0.000 0.918 109 E CA -0.784 55.667 56.400 0.086 0.000 0.764 109 E CB 1.652 31.393 29.700 0.069 0.000 1.252 109 E HN 0.084 nan 8.360 nan 0.000 0.449 110 S N 1.017 116.752 115.700 0.058 0.000 2.560 110 S HA 0.279 4.749 4.470 0.001 0.000 0.284 110 S C 0.272 174.898 174.600 0.043 0.000 1.327 110 S CA -0.173 58.058 58.200 0.051 0.000 1.055 110 S CB 0.217 63.448 63.200 0.052 0.000 0.868 110 S HN 0.519 nan 8.310 nan 0.000 0.506 111 S N 1.488 117.215 115.700 0.046 0.000 2.570 111 S HA 0.867 5.338 4.470 0.001 0.000 0.286 111 S C -0.717 173.918 174.600 0.059 0.000 1.099 111 S CA -0.760 57.462 58.200 0.037 0.000 0.913 111 S CB 1.886 65.097 63.200 0.019 0.000 1.085 111 S HN 0.523 nan 8.310 nan 0.000 0.480 112 S N 0.090 115.817 115.700 0.046 0.000 2.638 112 S HA 0.797 5.268 4.470 0.001 0.000 0.274 112 S C -1.462 173.113 174.600 -0.042 0.000 1.157 112 S CA -0.711 57.519 58.200 0.048 0.000 0.826 112 S CB 1.695 64.974 63.200 0.132 0.000 1.139 112 S HN 0.830 nan 8.310 nan 0.000 0.474 113 V N 2.054 121.920 119.914 -0.081 0.000 2.760 113 V HA 0.835 4.956 4.120 0.001 0.000 0.309 113 V C -0.485 175.477 176.094 -0.220 0.000 1.077 113 V CA -0.500 61.725 62.300 -0.125 0.000 0.910 113 V CB 1.930 33.718 31.823 -0.058 0.000 1.008 113 V HN 1.056 nan 8.190 nan 0.000 0.424 114 S N 4.564 120.105 115.700 -0.266 0.000 2.661 114 S HA 0.903 5.374 4.470 0.001 0.000 0.285 114 S C -0.793 173.710 174.600 -0.162 0.000 1.138 114 S CA -0.810 57.219 58.200 -0.285 0.000 0.855 114 S CB 2.273 65.173 63.200 -0.500 0.000 1.136 114 S HN 0.913 nan 8.310 nan 0.000 0.484 115 I N -1.482 119.017 120.570 -0.117 0.000 3.002 115 I HA 0.789 4.959 4.170 0.001 0.000 0.310 115 I C -1.313 174.763 176.117 -0.067 0.000 1.087 115 I CA -1.460 59.793 61.300 -0.078 0.000 1.017 115 I CB 1.542 39.513 38.000 -0.048 0.000 1.226 115 I HN 0.636 nan 8.210 nan 0.000 0.443 116 L N 2.308 123.497 121.223 -0.057 0.000 2.325 116 L HA 0.555 4.895 4.340 0.001 0.000 0.279 116 L C -1.146 175.708 176.870 -0.026 0.000 1.054 116 L CA 0.538 55.347 54.840 -0.051 0.000 0.804 116 L CB 1.134 43.150 42.059 -0.071 0.000 1.200 116 L HN 0.747 nan 8.230 nan 0.000 0.436 117 D N 3.688 124.084 120.400 -0.007 0.000 2.336 117 D HA 0.528 5.169 4.640 0.001 0.000 0.248 117 D C 0.487 176.807 176.300 0.033 0.000 1.326 117 D CA 0.769 54.776 54.000 0.012 0.000 0.973 117 D CB 0.820 41.631 40.800 0.019 0.000 1.255 117 D HN 0.873 nan 8.370 nan 0.000 0.558 118 G N 3.102 111.923 108.800 0.035 0.000 2.602 118 G HA2 -0.329 3.631 3.960 0.001 0.000 0.310 118 G HA3 -0.329 3.631 3.960 0.001 0.000 0.310 118 G C 1.143 176.108 174.900 0.108 0.000 1.183 118 G CA 0.715 45.857 45.100 0.070 0.000 0.979 118 G HN 1.111 nan 8.290 nan 0.000 0.545 119 A N -0.033 122.889 122.820 0.170 0.000 2.275 119 A HA 0.457 4.778 4.320 0.001 0.000 0.212 119 A C 0.684 178.398 177.584 0.216 0.000 1.201 119 A CA 1.443 53.663 52.037 0.305 0.000 0.843 119 A CB 0.030 19.221 19.000 0.319 0.000 0.873 119 A HN 0.549 nan 8.150 nan 0.000 0.492 120 D N -0.272 120.199 120.400 0.117 0.000 2.299 120 D HA 0.493 5.133 4.640 0.001 0.000 0.243 120 D C -0.077 176.246 176.300 0.038 0.000 0.982 120 D CA -0.246 53.806 54.000 0.088 0.000 0.924 120 D CB 1.727 42.577 40.800 0.083 0.000 1.238 120 D HN 0.380 nan 8.370 nan 0.000 0.484 121 I N -2.056 118.533 120.570 0.032 0.000 2.577 121 I HA 0.575 4.746 4.170 0.001 0.000 0.300 121 I C -0.572 175.570 176.117 0.042 0.000 0.990 121 I CA -0.755 60.543 61.300 -0.004 0.000 1.283 121 I CB 1.394 39.360 38.000 -0.057 0.000 1.411 121 I HN -0.097 nan 8.210 nan 0.000 0.515 122 V N 4.661 124.579 119.914 0.007 0.000 2.487 122 V HA 0.310 4.430 4.120 0.001 0.000 0.298 122 V C -0.815 175.295 176.094 0.027 0.000 1.028 122 V CA -0.566 61.775 62.300 0.067 0.000 0.860 122 V CB 1.123 32.971 31.823 0.042 0.000 0.991 122 V HN 0.548 nan 8.190 nan 0.000 0.427 123 Y N 3.503 123.801 120.300 -0.004 0.000 2.436 123 Y HA 0.308 4.859 4.550 0.001 0.000 0.336 123 Y C 1.117 177.016 175.900 -0.001 0.000 1.049 123 Y CA 0.258 58.356 58.100 -0.004 0.000 1.294 123 Y CB 1.555 40.012 38.460 -0.004 0.000 1.179 123 Y HN 0.557 nan 8.280 nan 0.000 0.520 124 V N 0.234 120.177 119.914 0.049 0.000 3.635 124 V HA 0.720 4.840 4.120 0.001 0.000 0.266 124 V C 0.442 176.563 176.094 0.045 0.000 1.316 124 V CA 0.491 62.815 62.300 0.039 0.000 1.060 124 V CB -0.062 31.762 31.823 0.003 0.000 0.820 124 V HN 0.641 nan 8.190 nan 0.000 0.447 125 A N 1.217 124.069 122.820 0.053 0.000 2.574 125 A HA 0.946 5.267 4.320 0.001 0.000 0.297 125 A C -0.616 177.018 177.584 0.084 0.000 1.062 125 A CA -0.643 51.427 52.037 0.054 0.000 0.686 125 A CB 1.713 20.732 19.000 0.031 0.000 1.285 125 A HN 0.796 nan 8.150 nan 0.000 0.403 126 R N -0.555 119.992 120.500 0.078 0.000 2.692 126 R HA 0.763 5.103 4.340 0.001 0.000 0.269 126 R C -2.148 174.188 176.300 0.058 0.000 1.030 126 R CA -0.846 55.307 56.100 0.089 0.000 0.882 126 R CB 1.578 31.949 30.300 0.119 0.000 1.250 126 R HN 0.563 nan 8.270 nan 0.000 0.465 127 V N 1.987 121.934 119.914 0.056 0.000 2.447 127 V HA 0.472 4.592 4.120 0.001 0.000 0.292 127 V C -2.376 173.747 176.094 0.048 0.000 1.021 127 V CA -1.764 60.563 62.300 0.046 0.000 0.850 127 V CB 1.696 33.545 31.823 0.043 0.000 1.005 127 V HN 0.752 nan 8.190 nan 0.000 0.426 128 P HA 0.396 nan 4.420 nan 0.000 0.281 128 P C -0.684 176.645 177.300 0.049 0.000 1.249 128 P CA -0.313 62.811 63.100 0.040 0.000 0.810 128 P CB 1.682 33.398 31.700 0.027 0.000 1.008 129 V N -0.862 119.084 119.914 0.053 0.000 2.555 129 V HA 0.572 4.693 4.120 0.001 0.000 0.302 129 V C -0.146 175.976 176.094 0.047 0.000 1.038 129 V CA -0.600 61.738 62.300 0.064 0.000 0.887 129 V CB 1.634 33.513 31.823 0.093 0.000 0.991 129 V HN 0.463 nan 8.190 nan 0.000 0.434 130 S N 5.195 120.919 115.700 0.041 0.000 2.399 130 S HA 0.599 5.069 4.470 0.001 0.000 0.301 130 S C 0.060 174.672 174.600 0.020 0.000 1.093 130 S CA -0.583 57.633 58.200 0.026 0.000 1.077 130 S CB -0.224 62.989 63.200 0.021 0.000 0.980 130 S HN 0.909 nan 8.310 nan 0.000 0.494 131 R N 2.922 123.431 120.500 0.015 0.000 3.055 131 R HA 0.566 4.906 4.340 0.001 0.000 0.231 131 R C 0.280 176.581 176.300 0.002 0.000 1.443 131 R CA -1.093 55.010 56.100 0.005 0.000 1.063 131 R CB 0.514 30.815 30.300 0.002 0.000 1.514 131 R HN 0.476 nan 8.270 nan 0.000 0.510 135 V N 2.432 122.354 119.914 0.013 0.000 2.432 135 V HA 0.774 4.894 4.120 0.001 0.000 0.271 135 V C 0.786 176.878 176.094 -0.004 0.000 1.046 135 V CA -0.082 62.221 62.300 0.005 0.000 0.945 135 V CB 1.091 32.927 31.823 0.021 0.000 0.992 135 V HN 1.121 nan 8.190 nan 0.000 0.471 136 G N 4.965 113.747 108.800 -0.030 0.000 2.741 136 G HA2 0.725 4.686 3.960 0.001 0.000 0.293 136 G HA3 0.725 4.686 3.960 0.001 0.000 0.293 136 G C -1.357 173.478 174.900 -0.108 0.000 1.457 136 G CA -0.455 44.617 45.100 -0.047 0.000 1.098 136 G HN 0.572 nan 8.290 nan 0.000 0.536 137 I N 2.223 122.685 120.570 -0.181 0.000 2.418 137 I HA 0.308 4.478 4.170 0.001 0.000 0.287 137 I C 0.723 176.676 176.117 -0.274 0.000 1.008 137 I CA -0.771 60.322 61.300 -0.346 0.000 1.104 137 I CB 2.444 39.975 38.000 -0.782 0.000 1.264 137 I HN 0.591 nan 8.210 nan 0.000 0.438 138 T N 4.083 118.530 114.554 -0.179 0.000 2.918 138 T HA 0.436 4.787 4.350 0.001 0.000 0.302 138 T C 0.323 174.996 174.700 -0.044 0.000 1.045 138 T CA -0.567 61.484 62.100 -0.082 0.000 1.114 138 T CB 0.644 69.480 68.868 -0.054 0.000 0.965 138 T HN 0.280 nan 8.240 nan 0.000 0.540 139 I N 2.494 123.081 120.570 0.027 0.000 2.948 139 I HA 0.199 4.369 4.170 0.001 0.000 0.303 139 I C 1.750 177.905 176.117 0.063 0.000 1.224 139 I CA 1.503 62.851 61.300 0.080 0.000 1.442 139 I CB -0.194 37.843 38.000 0.062 0.000 1.328 139 I HN 1.130 nan 8.210 nan 0.000 0.578 140 G N 3.340 112.197 108.800 0.095 0.000 2.225 140 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 140 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 140 G C 0.448 175.389 174.900 0.068 0.000 0.988 140 G CA 0.197 45.338 45.100 0.069 0.000 0.625 140 G HN 0.608 nan 8.290 nan 0.000 0.527 141 T N 1.876 116.468 114.554 0.062 0.000 2.888 141 T HA 0.465 4.816 4.350 0.001 0.000 0.301 141 T C 0.676 175.446 174.700 0.116 0.000 1.001 141 T CA 0.257 62.373 62.100 0.027 0.000 1.147 141 T CB 0.794 69.584 68.868 -0.129 0.000 0.931 141 T HN 0.435 nan 8.240 nan 0.000 0.541 142 R N 2.458 123.005 120.500 0.079 0.000 2.460 142 R HA 0.655 4.995 4.340 0.001 0.000 0.303 142 R C -0.675 175.677 176.300 0.086 0.000 0.968 142 R CA -0.618 55.542 56.100 0.100 0.000 0.889 142 R CB 1.091 31.434 30.300 0.071 0.000 1.123 142 R HN 0.492 nan 8.270 nan 0.000 0.455 143 L N 3.938 125.228 121.223 0.111 0.000 2.388 143 L HA 0.530 4.870 4.340 0.001 0.000 0.264 143 L C -2.228 174.675 176.870 0.055 0.000 0.998 143 L CA -2.569 52.314 54.840 0.071 0.000 0.817 143 L CB 2.622 44.736 42.059 0.092 0.000 1.338 143 L HN 0.409 nan 8.230 nan 0.000 0.414 144 P HA -0.010 nan 4.420 nan 0.000 0.267 144 P C 0.210 177.520 177.300 0.015 0.000 1.209 144 P CA 0.000 63.144 63.100 0.073 0.000 0.763 144 P CB 1.279 33.025 31.700 0.077 0.000 0.816 145 A N 4.704 127.598 122.820 0.122 0.000 1.940 145 A HA -0.239 4.081 4.320 0.001 0.000 0.219 145 A C 2.001 179.620 177.584 0.059 0.000 1.176 145 A CA 1.843 53.909 52.037 0.047 0.000 0.631 145 A CB -1.858 17.121 19.000 -0.034 0.000 0.814 145 A HN 0.716 nan 8.150 nan 0.000 0.446 146 Y N -1.850 118.541 120.300 0.152 0.000 2.403 146 Y HA 0.220 4.770 4.550 0.000 0.000 0.291 146 Y C 1.780 177.733 175.900 0.088 0.000 1.143 146 Y CA 0.790 58.982 58.100 0.153 0.000 1.257 146 Y CB -0.455 38.136 38.460 0.219 0.000 0.984 146 Y HN 0.189 nan 8.280 nan 0.000 0.550 147 A N 0.620 123.070 122.820 -0.618 0.000 2.465 147 A HA 0.350 4.671 4.320 0.001 0.000 0.255 147 A C 0.540 178.003 177.584 -0.202 0.000 1.274 147 A CA 0.285 52.028 52.037 -0.490 0.000 0.920 147 A CB -0.728 17.824 19.000 -0.747 0.000 1.033 147 A HN 0.437 nan 8.150 nan 0.000 0.516 148 T N -1.884 112.598 114.554 -0.120 0.000 2.907 148 T HA 0.593 4.944 4.350 0.001 0.000 0.292 148 T C 0.295 174.976 174.700 -0.033 0.000 1.043 148 T CA 0.048 62.117 62.100 -0.050 0.000 1.003 148 T CB 1.413 70.269 68.868 -0.020 0.000 1.084 148 T HN 0.441 nan 8.240 nan 0.000 0.483 152 R N 0.601 121.078 120.500 -0.037 0.000 2.148 152 R HA 0.147 4.488 4.340 0.001 0.000 0.223 152 R C 2.402 178.681 176.300 -0.034 0.000 1.088 152 R CA 1.232 57.319 56.100 -0.021 0.000 0.985 152 R CB -0.156 30.148 30.300 0.007 0.000 0.880 152 R HN 0.288 nan 8.270 nan 0.000 0.451 153 V N 1.216 121.104 119.914 -0.043 0.000 2.307 153 V HA -0.208 3.912 4.120 0.001 0.000 0.245 153 V C 2.190 178.249 176.094 -0.059 0.000 1.045 153 V CA 1.587 63.859 62.300 -0.046 0.000 1.024 153 V CB -0.284 31.509 31.823 -0.051 0.000 0.651 153 V HN 0.261 nan 8.190 nan 0.000 0.449 154 L N -0.838 120.339 121.223 -0.076 0.000 2.093 154 L HA -0.159 4.182 4.340 0.001 0.000 0.208 154 L C 2.330 179.138 176.870 -0.103 0.000 1.085 154 L CA 1.396 56.184 54.840 -0.087 0.000 0.755 154 L CB -0.409 41.591 42.059 -0.098 0.000 0.904 154 L HN 0.290 nan 8.230 nan 0.000 0.435 155 L N -0.685 120.462 121.223 -0.126 0.000 2.141 155 L HA -0.162 4.178 4.340 0.001 0.000 0.209 155 L C 2.749 179.568 176.870 -0.085 0.000 1.094 155 L CA 0.968 55.713 54.840 -0.159 0.000 0.763 155 L CB -0.663 41.274 42.059 -0.203 0.000 0.908 155 L HN 0.231 nan 8.230 nan 0.000 0.437 156 A N 0.054 122.842 122.820 -0.054 0.000 2.067 156 A HA -0.069 4.252 4.320 0.001 0.000 0.219 156 A C 2.247 179.812 177.584 -0.031 0.000 1.158 156 A CA 1.480 53.499 52.037 -0.030 0.000 0.661 156 A CB -0.827 18.161 19.000 -0.020 0.000 0.801 156 A HN 0.443 nan 8.150 nan 0.000 0.452 157 G N -1.025 107.750 108.800 -0.042 0.000 2.880 157 G HA2 0.309 4.269 3.960 0.001 0.000 0.209 157 G HA3 0.309 4.269 3.960 0.001 0.000 0.209 157 G C 0.565 175.445 174.900 -0.034 0.000 1.157 157 G CA -0.300 44.778 45.100 -0.036 0.000 0.779 157 G HN 0.392 nan 8.290 nan 0.000 0.539 158 L N 1.308 122.507 121.223 -0.041 0.000 2.439 158 L HA 0.231 4.572 4.340 0.001 0.000 0.269 158 L C -1.773 175.088 176.870 -0.015 0.000 1.179 158 L CA -1.716 53.105 54.840 -0.032 0.000 0.828 158 L CB 0.776 42.808 42.059 -0.045 0.000 1.106 158 L HN -0.043 nan 8.230 nan 0.000 0.467 159 P HA -0.021 nan 4.420 nan 0.000 0.268 159 P C -0.017 177.287 177.300 0.007 0.000 1.208 159 P CA -0.180 62.920 63.100 -0.000 0.000 0.777 159 P CB 0.505 32.206 31.700 0.002 0.000 0.875 160 D N 0.993 121.398 120.400 0.009 0.000 2.190 160 D HA -0.181 4.460 4.640 0.001 0.000 0.200 160 D C 1.336 177.650 176.300 0.023 0.000 0.992 160 D CA 1.375 55.384 54.000 0.015 0.000 0.854 160 D CB -0.248 40.559 40.800 0.013 0.000 0.936 160 D HN 0.572 nan 8.370 nan 0.000 0.462 161 D N 0.390 120.801 120.400 0.020 0.000 2.149 161 D HA -0.142 4.498 4.640 0.001 0.000 0.201 161 D C 1.673 177.993 176.300 0.034 0.000 0.972 161 D CA 0.686 54.700 54.000 0.023 0.000 0.835 161 D CB -0.462 40.348 40.800 0.017 0.000 0.966 161 D HN 0.239 nan 8.370 nan 0.000 0.476 162 E N -0.026 120.195 120.200 0.034 0.000 2.047 162 E HA -0.087 4.263 4.350 0.001 0.000 0.191 162 E C 2.134 178.782 176.600 0.081 0.000 0.987 162 E CA 0.232 56.661 56.400 0.048 0.000 0.799 162 E CB -0.089 29.627 29.700 0.027 0.000 0.752 162 E HN 0.075 nan 8.360 nan 0.000 0.449 163 L N 1.661 122.922 121.223 0.064 0.000 1.990 163 L HA -0.252 4.088 4.340 0.001 0.000 0.213 163 L C 1.569 178.525 176.870 0.144 0.000 1.072 163 L CA 1.974 56.872 54.840 0.097 0.000 0.755 163 L CB -0.432 41.660 42.059 0.055 0.000 0.889 163 L HN 0.078 nan 8.230 nan 0.000 0.432 164 D N -0.530 119.921 120.400 0.085 0.000 2.144 164 D HA -0.148 4.493 4.640 0.001 0.000 0.199 164 D C 2.141 178.476 176.300 0.057 0.000 0.984 164 D CA 1.480 55.518 54.000 0.063 0.000 0.834 164 D CB -0.087 40.735 40.800 0.037 0.000 0.955 164 D HN 0.520 nan 8.370 nan 0.000 0.465 165 A N 0.243 123.104 122.820 0.068 0.000 1.898 165 A HA -0.205 4.115 4.320 0.001 0.000 0.216 165 A C 2.185 179.810 177.584 0.068 0.000 1.181 165 A CA 1.264 53.334 52.037 0.055 0.000 0.620 165 A CB -1.038 17.996 19.000 0.055 0.000 0.819 165 A HN 0.352 nan 8.150 nan 0.000 0.442 166 Y N 0.720 121.021 120.300 0.001 0.000 2.097 166 Y HA -0.212 4.339 4.550 0.001 0.000 0.282 166 Y C 1.931 177.827 175.900 -0.007 0.000 1.152 166 Y CA 1.999 60.101 58.100 0.003 0.000 1.136 166 Y CB -0.398 38.070 38.460 0.013 0.000 0.975 166 Y HN 0.206 nan 8.280 nan 0.000 0.498 167 L N -0.172 121.014 121.223 -0.061 0.000 2.042 167 L HA -0.230 4.110 4.340 0.001 0.000 0.210 167 L C 2.728 179.495 176.870 -0.171 0.000 1.076 167 L CA 1.904 56.653 54.840 -0.152 0.000 0.749 167 L CB -0.991 41.085 42.059 0.029 0.000 0.893 167 L HN 0.234 nan 8.230 nan 0.000 0.432 168 E N 0.423 120.566 120.200 -0.095 0.000 2.085 168 E HA -0.282 4.069 4.350 0.001 0.000 0.194 168 E C 2.166 178.696 176.600 -0.117 0.000 0.994 168 E CA 1.642 57.992 56.400 -0.083 0.000 0.801 168 E CB -0.117 29.558 29.700 -0.042 0.000 0.743 168 E HN 0.418 nan 8.360 nan 0.000 0.453 169 K N -0.705 119.607 120.400 -0.146 0.000 2.366 169 K HA 0.004 4.324 4.320 0.001 0.000 0.198 169 K C 0.758 177.229 176.600 -0.215 0.000 1.044 169 K CA 0.120 56.318 56.287 -0.148 0.000 0.973 169 K CB -0.198 32.234 32.500 -0.114 0.000 0.767 169 K HN 0.227 nan 8.250 nan 0.000 0.475 170 L N 2.348 123.370 121.223 -0.335 0.000 2.360 170 L HA 0.094 4.435 4.340 0.001 0.000 0.276 170 L C -0.889 175.803 176.870 -0.297 0.000 1.121 170 L CA 0.176 54.770 54.840 -0.411 0.000 0.845 170 L CB 1.061 42.723 42.059 -0.661 0.000 1.143 170 L HN -0.011 nan 8.230 nan 0.000 0.452 171 D N 5.099 125.345 120.400 -0.256 0.000 2.428 171 D HA 0.268 4.908 4.640 0.001 0.000 0.221 171 D C -0.347 175.770 176.300 -0.304 0.000 1.123 171 D CA -0.128 53.747 54.000 -0.207 0.000 0.869 171 D CB 0.170 40.901 40.800 -0.115 0.000 1.032 171 D HN 0.468 nan 8.370 nan 0.000 0.506 172 I N 3.435 123.799 120.570 -0.344 0.000 2.471 172 I HA 0.131 4.301 4.170 0.001 0.000 0.286 172 I C 0.455 176.489 176.117 -0.137 0.000 1.079 172 I CA 0.010 61.046 61.300 -0.440 0.000 1.398 172 I CB 0.799 38.612 38.000 -0.311 0.000 1.403 172 I HN 0.280 nan 8.210 nan 0.000 0.530 173 Q N 6.301 126.122 119.800 0.036 0.000 2.340 173 Q HA 0.454 4.795 4.340 0.001 0.000 0.268 173 Q C -0.656 175.439 176.000 0.157 0.000 1.031 173 Q CA -1.012 54.856 55.803 0.109 0.000 0.804 173 Q CB 2.189 31.002 28.738 0.126 0.000 1.286 173 Q HN 0.461 nan 8.270 nan 0.000 0.448 174 R N 2.416 122.971 120.500 0.092 0.000 2.507 174 R HA -0.014 4.326 4.340 0.001 0.000 0.341 174 R C 0.640 176.986 176.300 0.076 0.000 0.960 174 R CA 0.290 56.439 56.100 0.081 0.000 1.032 174 R CB 0.163 30.493 30.300 0.050 0.000 0.933 174 R HN 0.642 nan 8.270 nan 0.000 0.418 175 L N 1.622 122.892 121.223 0.079 0.000 2.249 175 L HA 0.029 4.369 4.340 0.001 0.000 0.207 175 L C 1.292 178.180 176.870 0.031 0.000 1.090 175 L CA 0.727 55.595 54.840 0.047 0.000 0.802 175 L CB -0.076 41.997 42.059 0.024 0.000 0.947 175 L HN 0.626 nan 8.230 nan 0.000 0.453 176 T N -5.675 108.899 114.554 0.033 0.000 2.864 176 T HA 0.449 4.800 4.350 0.001 0.000 0.289 176 T C 0.842 175.560 174.700 0.030 0.000 1.082 176 T CA 0.040 62.156 62.100 0.025 0.000 1.009 176 T CB 1.783 70.663 68.868 0.019 0.000 1.234 176 T HN 0.009 nan 8.240 nan 0.000 0.526 177 E N 0.154 120.369 120.200 0.025 0.000 2.160 177 E HA -0.158 4.193 4.350 0.001 0.000 0.195 177 E C 1.999 178.616 176.600 0.029 0.000 0.991 177 E CA 1.852 58.267 56.400 0.025 0.000 0.810 177 E CB -0.642 nan 29.700 nan 0.000 0.742 177 E HN 0.741 nan 8.360 nan 0.000 0.466 178 R N -0.132 120.385 120.500 0.029 0.000 2.276 178 R HA 0.032 4.373 4.340 0.001 0.000 0.196 178 R C 0.436 176.761 176.300 0.041 0.000 0.961 178 R CA 0.531 56.650 56.100 0.032 0.000 1.024 178 R CB -0.045 30.271 30.300 0.027 0.000 0.940 178 R HN 0.317 nan 8.270 nan 0.000 0.480 179 T N 1.498 116.081 114.554 0.050 0.000 2.908 179 T HA 0.035 4.385 4.350 0.001 0.000 0.301 179 T C 0.477 175.228 174.700 0.086 0.000 1.019 179 T CA 0.123 62.268 62.100 0.074 0.000 1.152 179 T CB 0.540 69.467 68.868 0.098 0.000 0.966 179 T HN 0.117 nan 8.240 nan 0.000 0.540 180 I N 3.148 123.779 120.570 0.101 0.000 2.741 180 I HA 0.125 4.295 4.170 0.001 0.000 0.288 180 I C 1.686 177.864 176.117 0.102 0.000 1.192 180 I CA 0.594 61.952 61.300 0.095 0.000 1.426 180 I CB 0.472 38.533 38.000 0.102 0.000 1.367 180 I HN 0.963 nan 8.210 nan 0.000 0.563 181 T N 4.882 119.471 114.554 0.058 0.000 3.038 181 T HA 0.434 4.784 4.350 0.001 0.000 0.244 181 T C 0.910 175.612 174.700 0.004 0.000 1.016 181 T CA 0.415 62.534 62.100 0.032 0.000 1.098 181 T CB 0.202 69.086 68.868 0.026 0.000 0.954 181 T HN 0.656 nan 8.240 nan 0.000 0.469 182 A N 1.037 123.862 122.820 0.010 0.000 2.388 182 A HA 0.508 4.829 4.320 0.001 0.000 0.257 182 A C 1.574 179.155 177.584 -0.005 0.000 1.095 182 A CA -0.147 51.889 52.037 -0.001 0.000 0.791 182 A CB 0.484 19.487 19.000 0.005 0.000 1.029 182 A HN 0.226 nan 8.150 nan 0.000 0.489 183 R N 0.197 120.685 120.500 -0.020 0.000 2.148 183 R HA -0.099 4.241 4.340 0.001 0.000 0.223 183 R C 1.421 177.722 176.300 0.002 0.000 1.088 183 R CA 1.910 57.996 56.100 -0.023 0.000 0.985 183 R CB -0.902 29.371 30.300 -0.045 0.000 0.880 183 R HN 1.010 nan 8.270 nan 0.000 0.451 184 D N -0.718 119.685 120.400 0.004 0.000 2.194 184 D HA -0.114 4.527 4.640 0.001 0.000 0.204 184 D C 1.729 178.041 176.300 0.021 0.000 0.964 184 D CA 1.068 55.075 54.000 0.012 0.000 0.846 184 D CB -0.608 40.196 40.800 0.007 0.000 0.962 184 D HN 0.505 nan 8.370 nan 0.000 0.490 185 E N -0.434 119.780 120.200 0.023 0.000 2.072 185 E HA -0.120 4.231 4.350 0.001 0.000 0.191 185 E C 2.046 178.673 176.600 0.045 0.000 0.985 185 E CA 0.383 56.802 56.400 0.031 0.000 0.801 185 E CB -0.042 29.677 29.700 0.032 0.000 0.750 185 E HN 0.195 nan 8.360 nan 0.000 0.452 186 L N 1.551 122.806 121.223 0.053 0.000 2.056 186 L HA -0.152 4.189 4.340 0.001 0.000 0.207 186 L C 2.270 179.187 176.870 0.079 0.000 1.078 186 L CA 1.892 56.781 54.840 0.081 0.000 0.749 186 L CB -0.401 41.715 42.059 0.095 0.000 0.901 186 L HN -0.057 nan 8.230 nan 0.000 0.433 187 K N -0.571 119.866 120.400 0.062 0.000 2.032 187 K HA -0.210 4.111 4.320 0.001 0.000 0.209 187 K C 2.004 178.631 176.600 0.045 0.000 1.048 187 K CA 1.552 57.873 56.287 0.057 0.000 0.927 187 K CB -0.317 32.208 32.500 0.042 0.000 0.712 187 K HN 0.466 nan 8.250 nan 0.000 0.441 188 A N 1.072 123.915 122.820 0.037 0.000 1.865 188 A HA -0.150 4.170 4.320 0.001 0.000 0.217 188 A C 2.389 179.993 177.584 0.033 0.000 1.191 188 A CA 2.124 54.179 52.037 0.030 0.000 0.623 188 A CB -1.132 17.883 19.000 0.026 0.000 0.826 188 A HN 0.510 nan 8.150 nan 0.000 0.444 189 A N -0.288 122.557 122.820 0.041 0.000 1.948 189 A HA -0.164 4.157 4.320 0.001 0.000 0.220 189 A C 2.138 179.746 177.584 0.040 0.000 1.177 189 A CA 1.771 53.834 52.037 0.043 0.000 0.636 189 A CB -0.664 18.368 19.000 0.055 0.000 0.815 189 A HN 0.534 nan 8.150 nan 0.000 0.449 190 I N -0.663 119.935 120.570 0.046 0.000 2.252 190 I HA -0.212 3.959 4.170 0.001 0.000 0.245 190 I C 2.276 178.407 176.117 0.023 0.000 1.102 190 I CA 0.964 62.286 61.300 0.036 0.000 1.385 190 I CB -0.197 37.831 38.000 0.046 0.000 1.064 190 I HN 0.290 nan 8.210 nan 0.000 0.414 191 L N 0.207 121.444 121.223 0.024 0.000 2.179 191 L HA -0.077 4.264 4.340 0.001 0.000 0.208 191 L C 2.808 179.686 176.870 0.014 0.000 1.096 191 L CA 0.878 55.728 54.840 0.017 0.000 0.779 191 L CB -0.678 41.391 42.059 0.017 0.000 0.922 191 L HN 0.196 nan 8.230 nan 0.000 0.443 192 A N -0.021 122.809 122.820 0.017 0.000 1.978 192 A HA -0.158 4.162 4.320 0.001 0.000 0.220 192 A C 2.319 179.912 177.584 0.015 0.000 1.170 192 A CA 1.750 53.796 52.037 0.016 0.000 0.636 192 A CB -0.716 18.296 19.000 0.020 0.000 0.810 192 A HN 0.222 nan 8.150 nan 0.000 0.448 193 V N -0.497 119.426 119.914 0.014 0.000 2.307 193 V HA -0.246 3.875 4.120 0.001 0.000 0.245 193 V C 2.544 178.639 176.094 0.002 0.000 1.045 193 V CA 2.132 64.437 62.300 0.008 0.000 1.024 193 V CB -0.792 31.034 31.823 0.004 0.000 0.651 193 V HN 0.557 nan 8.190 nan 0.000 0.449 194 R N -0.045 120.455 120.500 0.000 0.000 2.112 194 R HA -0.257 4.084 4.340 0.001 0.000 0.242 194 R C 2.444 178.743 176.300 -0.002 0.000 1.137 194 R CA 1.950 58.048 56.100 -0.003 0.000 0.944 194 R CB -0.704 29.595 30.300 -0.001 0.000 0.857 194 R HN 0.541 nan 8.270 nan 0.000 0.435 195 A N 0.733 123.554 122.820 0.002 0.000 1.873 195 A HA -0.255 4.066 4.320 0.001 0.000 0.218 195 A C 1.884 179.469 177.584 0.002 0.000 1.193 195 A CA 2.146 54.184 52.037 0.002 0.000 0.629 195 A CB -0.643 18.359 19.000 0.003 0.000 0.826 195 A HN 0.346 nan 8.150 nan 0.000 0.447 196 D N -2.363 118.040 120.400 0.006 0.000 2.194 196 D HA 0.157 4.798 4.640 0.001 0.000 0.204 196 D C 1.532 177.836 176.300 0.007 0.000 0.964 196 D CA 1.685 55.691 54.000 0.010 0.000 0.846 196 D CB 0.005 40.819 40.800 0.023 0.000 0.962 196 D HN 0.642 nan 8.370 nan 0.000 0.490 197 G N 0.432 109.232 108.800 0.001 0.000 2.176 197 G HA2 -0.239 3.721 3.960 0.001 0.000 0.253 197 G HA3 -0.239 3.721 3.960 0.001 0.000 0.253 197 G C 0.553 175.448 174.900 -0.009 0.000 0.979 197 G CA 0.649 45.745 45.100 -0.007 0.000 0.641 197 G HN 0.542 nan 8.290 nan 0.000 0.530 198 I N -3.207 117.363 120.570 0.000 0.000 2.994 198 I HA 0.783 4.954 4.170 0.001 0.000 0.306 198 I C -0.586 175.532 176.117 0.002 0.000 1.195 198 I CA -1.428 59.868 61.300 -0.006 0.000 1.001 198 I CB 2.093 40.089 38.000 -0.007 0.000 1.244 198 I HN 0.270 nan 8.210 nan 0.000 0.437 199 C N 4.318 123.611 119.300 -0.012 0.000 2.396 199 C HA 0.785 5.245 4.460 0.001 0.000 0.321 199 C C -0.411 174.568 174.990 -0.017 0.000 1.233 199 C CA -0.155 58.861 59.018 -0.003 0.000 1.440 199 C CB 0.920 28.655 27.740 -0.008 0.000 2.110 199 C HN 0.619 nan 8.230 nan 0.000 0.473 200 V N 6.970 126.884 119.914 -0.001 0.000 2.370 200 V HA 0.453 4.574 4.120 0.001 0.000 0.283 200 V C -0.180 175.917 176.094 0.005 0.000 1.023 200 V CA -0.378 61.909 62.300 -0.021 0.000 0.857 200 V CB 1.373 33.181 31.823 -0.024 0.000 0.985 200 V HN 0.774 nan 8.190 nan 0.000 0.443 201 L N 4.489 125.710 121.223 -0.004 0.000 2.294 201 L HA 0.581 4.922 4.340 0.001 0.000 0.283 201 L C -0.443 176.433 176.870 0.010 0.000 1.015 201 L CA -0.048 54.795 54.840 0.006 0.000 0.831 201 L CB 1.313 43.370 42.059 -0.003 0.000 1.217 201 L HN 0.647 nan 8.230 nan 0.000 0.420 202 D N 4.882 125.294 120.400 0.020 0.000 2.485 202 D HA 0.236 4.877 4.640 0.001 0.000 0.221 202 D C -0.027 176.286 176.300 0.023 0.000 1.112 202 D CA 0.192 54.207 54.000 0.025 0.000 0.911 202 D CB 0.424 41.245 40.800 0.035 0.000 1.019 202 D HN 0.613 nan 8.370 nan 0.000 0.516 203 Q N 1.340 121.151 119.800 0.018 0.000 2.503 203 Q HA -0.226 4.115 4.340 0.001 0.000 0.267 203 Q C 0.404 176.412 176.000 0.014 0.000 1.030 203 Q CA 0.867 56.680 55.803 0.016 0.000 1.041 203 Q CB -0.931 27.819 28.738 0.020 0.000 1.406 203 Q HN 0.652 nan 8.270 nan 0.000 0.524 204 E N -0.260 119.946 120.200 0.010 0.000 2.442 204 E HA -0.031 4.319 4.350 0.001 0.000 0.195 204 E C 1.551 178.143 176.600 -0.013 0.000 1.030 204 E CA 0.665 57.070 56.400 0.008 0.000 0.869 204 E CB 0.266 29.972 29.700 0.010 0.000 0.857 204 E HN 0.361 nan 8.360 nan 0.000 0.505 205 L N 0.237 121.448 121.223 -0.020 0.000 2.347 205 L HA 0.252 4.593 4.340 0.001 0.000 0.196 205 L C 0.194 177.054 176.870 -0.017 0.000 1.072 205 L CA 1.040 55.860 54.840 -0.034 0.000 0.817 205 L CB 0.818 42.855 42.059 -0.037 0.000 1.029 205 L HN -0.211 nan 8.230 nan 0.000 0.478 206 E N -0.355 119.840 120.200 -0.008 0.000 2.292 206 E HA 0.593 4.944 4.350 0.001 0.000 0.272 206 E C -1.040 175.562 176.600 0.003 0.000 0.881 206 E CA -0.581 55.817 56.400 -0.003 0.000 0.754 206 E CB 1.849 31.545 29.700 -0.007 0.000 1.201 206 E HN 0.321 nan 8.360 nan 0.000 0.425 207 A N 2.198 125.021 122.820 0.005 0.000 2.520 207 A HA 0.448 4.769 4.320 0.001 0.000 0.245 207 A C 1.171 178.761 177.584 0.009 0.000 1.072 207 A CA 1.027 53.070 52.037 0.009 0.000 0.761 207 A CB -0.399 18.606 19.000 0.008 0.000 1.004 207 A HN 1.063 nan 8.150 nan 0.000 0.499 208 G N 0.387 109.194 108.800 0.012 0.000 2.175 208 G HA2 -0.100 3.860 3.960 0.001 0.000 0.244 208 G HA3 -0.100 3.860 3.960 0.001 0.000 0.244 208 G C -0.089 174.822 174.900 0.018 0.000 0.982 208 G CA 0.449 45.557 45.100 0.013 0.000 0.641 208 G HN 1.678 nan 8.290 nan 0.000 0.527 209 L N 0.666 121.900 121.223 0.018 0.000 2.329 209 L HA 0.922 5.263 4.340 0.001 0.000 0.279 209 L C 0.105 176.990 176.870 0.024 0.000 1.014 209 L CA -1.102 53.751 54.840 0.022 0.000 0.814 209 L CB 1.360 43.426 42.059 0.013 0.000 1.257 209 L HN 0.207 nan 8.230 nan 0.000 0.424 210 R N 2.151 122.670 120.500 0.032 0.000 2.803 210 R HA 0.855 5.196 4.340 0.001 0.000 0.276 210 R C -0.985 175.324 176.300 0.015 0.000 0.978 210 R CA -0.441 55.674 56.100 0.025 0.000 0.939 210 R CB 2.157 32.477 30.300 0.034 0.000 1.179 210 R HN 0.900 nan 8.270 nan 0.000 0.472 214 A N 1.295 124.082 122.820 -0.056 0.000 2.475 214 A HA 0.980 5.300 4.320 0.001 0.000 0.301 214 A C -3.149 174.403 177.584 -0.054 0.000 1.059 214 A CA -1.713 50.294 52.037 -0.050 0.000 0.710 214 A CB 1.641 20.611 19.000 -0.049 0.000 1.288 214 A HN 0.645 nan 8.150 nan 0.000 0.408 215 P HA 0.382 nan 4.420 nan 0.000 0.275 215 P C -0.860 176.408 177.300 -0.052 0.000 1.228 215 P CA 0.169 63.238 63.100 -0.050 0.000 0.786 215 P CB 0.747 32.422 31.700 -0.042 0.000 0.927 216 I N 3.186 123.724 120.570 -0.054 0.000 2.354 216 I HA 0.319 4.490 4.170 0.001 0.000 0.286 216 I C 0.975 177.064 176.117 -0.046 0.000 1.007 216 I CA -0.694 60.574 61.300 -0.054 0.000 1.167 216 I CB 1.190 39.156 38.000 -0.056 0.000 1.320 216 I HN 0.170 nan 8.210 nan 0.000 0.458 217 R N 3.488 123.963 120.500 -0.042 0.000 2.532 217 R HA 0.576 4.917 4.340 0.001 0.000 0.272 217 R C 0.512 176.792 176.300 -0.032 0.000 1.032 217 R CA -0.625 55.454 56.100 -0.035 0.000 1.089 217 R CB 1.113 31.394 30.300 -0.031 0.000 1.098 217 R HN 0.703 nan 8.270 nan 0.000 0.526 218 G N -0.220 108.564 108.800 -0.027 0.000 2.621 218 G HA2 0.271 4.232 3.960 0.001 0.000 0.271 218 G HA3 0.271 4.232 3.960 0.001 0.000 0.271 218 G C 0.738 175.626 174.900 -0.020 0.000 1.236 218 G CA 0.005 45.091 45.100 -0.022 0.000 0.958 218 G HN 0.642 nan 8.290 nan 0.000 0.512 219 A N -0.400 122.409 122.820 -0.017 0.000 1.972 219 A HA -0.044 4.277 4.320 0.001 0.000 0.219 219 A C 2.626 180.202 177.584 -0.012 0.000 1.169 219 A CA 2.323 54.352 52.037 -0.014 0.000 0.635 219 A CB -0.857 18.137 19.000 -0.010 0.000 0.810 219 A HN 1.224 nan 8.150 nan 0.000 0.446 220 S N -1.181 114.512 115.700 -0.011 0.000 2.428 220 S HA 0.033 4.504 4.470 0.001 0.000 0.240 220 S C 1.766 176.358 174.600 -0.012 0.000 1.036 220 S CA 1.576 59.770 58.200 -0.010 0.000 1.009 220 S CB -1.052 62.142 63.200 -0.010 0.000 0.803 220 S HN 2.025 nan 8.310 nan 0.000 0.486 221 G N 0.451 109.242 108.800 -0.015 0.000 2.159 221 G HA2 -0.250 3.710 3.960 0.001 0.000 0.256 221 G HA3 -0.250 3.710 3.960 0.001 0.000 0.256 221 G C -0.103 174.786 174.900 -0.018 0.000 0.977 221 G CA 0.282 45.371 45.100 -0.017 0.000 0.652 221 G HN 0.574 nan 8.290 nan 0.000 0.531 222 L N 1.728 122.940 121.223 -0.019 0.000 2.312 222 L HA 0.442 4.782 4.340 0.001 0.000 0.281 222 L C 0.703 177.557 176.870 -0.026 0.000 1.070 222 L CA -0.491 54.337 54.840 -0.020 0.000 0.805 222 L CB 1.128 43.176 42.059 -0.017 0.000 1.174 222 L HN 0.119 nan 8.230 nan 0.000 0.434 223 T N 3.607 118.143 114.554 -0.029 0.000 2.784 223 T HA 0.072 4.422 4.350 0.001 0.000 0.291 223 T C 1.013 175.690 174.700 -0.038 0.000 0.942 223 T CA -0.276 61.802 62.100 -0.036 0.000 1.161 223 T CB 0.539 69.382 68.868 -0.041 0.000 0.885 223 T HN 0.560 nan 8.240 nan 0.000 0.534 224 V N 0.597 120.488 119.914 -0.039 0.000 3.635 224 V HA 0.769 4.890 4.120 0.001 0.000 0.266 224 V C 0.571 176.638 176.094 -0.045 0.000 1.316 224 V CA 0.382 62.660 62.300 -0.037 0.000 1.060 224 V CB -0.548 31.257 31.823 -0.030 0.000 0.820 224 V HN 0.920 nan 8.190 nan 0.000 0.447 225 A N -0.383 122.406 122.820 -0.053 0.000 2.557 225 A HA 0.990 5.310 4.320 0.001 0.000 0.292 225 A C -0.918 176.623 177.584 -0.073 0.000 1.139 225 A CA -0.223 51.775 52.037 -0.065 0.000 0.665 225 A CB 1.082 20.047 19.000 -0.058 0.000 1.285 225 A HN 1.646 nan 8.150 nan 0.000 0.433 226 A N -0.939 121.826 122.820 -0.091 0.000 2.572 226 A HA 0.805 5.125 4.320 0.001 0.000 0.295 226 A C -1.336 176.188 177.584 -0.100 0.000 1.072 226 A CA -0.142 51.841 52.037 -0.091 0.000 0.691 226 A CB 1.342 20.283 19.000 -0.098 0.000 1.291 226 A HN 2.209 nan 8.150 nan 0.000 0.404 227 V N 1.920 121.784 119.914 -0.083 0.000 2.864 227 V HA 0.826 4.946 4.120 0.001 0.000 0.314 227 V C -1.211 174.842 176.094 -0.069 0.000 1.073 227 V CA -0.447 61.808 62.300 -0.074 0.000 0.956 227 V CB 2.002 33.792 31.823 -0.055 0.000 1.023 227 V HN 1.390 nan 8.190 nan 0.000 0.435 228 N N 4.613 123.279 118.700 -0.056 0.000 2.774 228 N HA 0.570 5.311 4.740 0.001 0.000 0.264 228 N C -1.564 173.930 175.510 -0.025 0.000 1.415 228 N CA -0.750 52.275 53.050 -0.043 0.000 0.815 228 N CB 1.835 40.301 38.487 -0.036 0.000 1.514 228 N HN 0.573 nan 8.380 nan 0.000 0.523 229 I N -0.213 120.337 120.570 -0.033 0.000 2.569 229 I HA 0.448 4.619 4.170 0.001 0.000 0.296 229 I C -0.319 175.791 176.117 -0.012 0.000 1.028 229 I CA -0.744 60.540 61.300 -0.027 0.000 1.082 229 I CB 2.000 39.959 38.000 -0.068 0.000 1.264 229 I HN 0.496 nan 8.210 nan 0.000 0.429 230 S N 2.735 118.445 115.700 0.017 0.000 2.526 230 S HA 0.787 5.258 4.470 0.001 0.000 0.293 230 S C -0.854 173.773 174.600 0.046 0.000 1.092 230 S CA -0.308 57.910 58.200 0.030 0.000 0.980 230 S CB 1.813 65.044 63.200 0.052 0.000 1.048 230 S HN 0.701 nan 8.310 nan 0.000 0.483 231 T N 3.474 118.063 114.554 0.058 0.000 2.886 231 T HA 0.540 4.890 4.350 0.001 0.000 0.330 231 T C -3.113 171.644 174.700 0.096 0.000 1.488 231 T CA -1.115 61.047 62.100 0.104 0.000 1.054 231 T CB 1.379 70.357 68.868 0.183 0.000 1.348 231 T HN 0.319 nan 8.240 nan 0.000 0.489 232 P HA 0.245 nan 4.420 nan 0.000 0.265 232 P C 0.451 177.795 177.300 0.074 0.000 1.193 232 P CA 0.033 63.167 63.100 0.056 0.000 0.765 232 P CB 0.369 32.085 31.700 0.026 0.000 0.823 233 A N 4.370 127.223 122.820 0.054 0.000 1.927 233 A HA -0.251 4.070 4.320 0.001 0.000 0.220 233 A C 2.102 179.714 177.584 0.047 0.000 1.185 233 A CA 2.414 54.485 52.037 0.056 0.000 0.639 233 A CB -1.660 17.362 19.000 0.037 0.000 0.820 233 A HN 0.560 nan 8.150 nan 0.000 0.451 234 A N -1.187 121.643 122.820 0.016 0.000 2.121 234 A HA -0.047 4.273 4.320 0.001 0.000 0.218 234 A C 2.136 179.683 177.584 -0.061 0.000 1.154 234 A CA 1.364 53.394 52.037 -0.012 0.000 0.679 234 A CB -0.421 18.568 19.000 -0.019 0.000 0.795 234 A HN 0.552 nan 8.150 nan 0.000 0.458 235 R N -2.033 118.412 120.500 -0.091 0.000 2.153 235 R HA 0.025 4.366 4.340 0.001 0.000 0.218 235 R C -0.780 175.148 176.300 -0.620 0.000 1.072 235 R CA 0.775 56.688 56.100 -0.312 0.000 0.990 235 R CB 0.028 30.157 30.300 -0.284 0.000 0.889 235 R HN 0.530 nan 8.270 nan 0.000 0.452 236 Y N -0.917 119.386 120.300 0.004 0.000 2.504 236 Y HA 0.195 4.745 4.550 0.001 0.000 0.344 236 Y C -0.115 175.791 175.900 0.010 0.000 1.023 236 Y CA -1.230 56.873 58.100 0.006 0.000 1.020 236 Y CB 1.833 40.293 38.460 0.000 0.000 1.282 236 Y HN -0.067 nan 8.280 nan 0.000 0.454 237 S N 1.801 117.596 115.700 0.158 0.000 2.579 237 S HA 0.154 4.625 4.470 0.001 0.000 0.275 237 S C 1.019 175.698 174.600 0.132 0.000 1.345 237 S CA -0.564 57.706 58.200 0.116 0.000 1.031 237 S CB 0.556 63.808 63.200 0.087 0.000 0.892 237 S HN 0.788 nan 8.310 nan 0.000 0.529 238 L N 0.776 122.067 121.223 0.114 0.000 2.081 238 L HA -0.191 4.150 4.340 0.001 0.000 0.212 238 L C 2.938 179.937 176.870 0.215 0.000 1.080 238 L CA 2.193 57.118 54.840 0.143 0.000 0.754 238 L CB -0.672 41.478 42.059 0.152 0.000 0.893 238 L HN 0.947 nan 8.230 nan 0.000 0.433 239 E N 0.220 120.515 120.200 0.159 0.000 2.072 239 E HA -0.237 4.113 4.350 0.001 0.000 0.191 239 E C 1.441 178.117 176.600 0.128 0.000 0.985 239 E CA 1.457 57.943 56.400 0.143 0.000 0.801 239 E CB 0.096 29.844 29.700 0.079 0.000 0.750 239 E HN 0.449 nan 8.360 nan 0.000 0.452 240 D N 0.541 121.009 120.400 0.112 0.000 2.269 240 D HA -0.072 4.569 4.640 0.001 0.000 0.208 240 D C 2.047 178.360 176.300 0.022 0.000 0.963 240 D CA 0.409 54.468 54.000 0.099 0.000 0.864 240 D CB -0.018 40.882 40.800 0.167 0.000 0.936 240 D HN 0.275 nan 8.370 nan 0.000 0.505 241 L N 0.308 121.519 121.223 -0.021 0.000 1.994 241 L HA -0.169 4.172 4.340 0.001 0.000 0.208 241 L C 2.448 179.215 176.870 -0.171 0.000 1.071 241 L CA 1.116 55.847 54.840 -0.182 0.000 0.745 241 L CB -0.528 41.395 42.059 -0.226 0.000 0.892 241 L HN 0.200 nan 8.230 nan 0.000 0.431 242 H N -0.394 118.654 119.070 -0.035 0.000 2.421 242 H HA -0.101 4.456 4.556 0.001 0.000 0.298 242 H C 2.512 177.823 175.328 -0.028 0.000 1.087 242 H CA 1.833 57.864 56.048 -0.029 0.000 1.330 242 H CB 0.096 29.849 29.762 -0.014 0.000 1.388 242 H HN 0.432 nan 8.280 nan 0.000 0.526 243 S N -0.257 115.496 115.700 0.089 0.000 2.458 243 S HA -0.032 4.438 4.470 0.001 0.000 0.223 243 S C 1.160 175.763 174.600 0.005 0.000 1.019 243 S CA 0.739 58.966 58.200 0.044 0.000 0.937 243 S CB 0.394 63.621 63.200 0.045 0.000 0.788 243 S HN 0.280 nan 8.310 nan 0.000 0.511 244 D N 0.528 120.914 120.400 -0.024 0.000 2.469 244 D HA 0.336 4.976 4.640 0.001 0.000 0.240 244 D C 1.702 177.944 176.300 -0.096 0.000 1.087 244 D CA 0.207 54.182 54.000 -0.041 0.000 0.876 244 D CB 0.167 40.958 40.800 -0.015 0.000 1.160 244 D HN 0.311 nan 8.370 nan 0.000 0.497 245 L N 0.108 121.236 121.223 -0.159 0.000 2.362 245 L HA 0.231 4.571 4.340 0.001 0.000 0.204 245 L C 2.234 179.017 176.870 -0.145 0.000 1.060 245 L CA 0.215 54.938 54.840 -0.196 0.000 0.827 245 L CB 0.204 42.066 42.059 -0.329 0.000 1.027 245 L HN -0.140 nan 8.230 nan 0.000 0.474 246 I N 0.792 121.276 120.570 -0.144 0.000 2.226 246 I HA -0.193 3.978 4.170 0.001 0.000 0.245 246 I C -0.499 175.578 176.117 -0.067 0.000 1.100 246 I CA 1.580 62.812 61.300 -0.113 0.000 1.374 246 I CB -1.126 36.794 38.000 -0.134 0.000 1.057 246 I HN 0.176 nan 8.210 nan 0.000 0.413 247 P HA -0.122 nan 4.420 nan 0.000 0.216 247 P C 1.725 179.001 177.300 -0.040 0.000 1.150 247 P CA 1.460 64.540 63.100 -0.033 0.000 0.837 247 P CB 0.021 31.708 31.700 -0.021 0.000 0.786 248 S N -0.556 115.114 115.700 -0.050 0.000 2.368 248 S HA -0.128 4.343 4.470 0.001 0.000 0.224 248 S C 1.774 176.343 174.600 -0.051 0.000 1.029 248 S CA 0.873 59.044 58.200 -0.049 0.000 0.988 248 S CB -1.159 62.007 63.200 -0.056 0.000 0.838 248 S HN 0.070 nan 8.310 nan 0.000 0.462 249 L N 2.194 123.380 121.223 -0.062 0.000 2.042 249 L HA -0.077 4.263 4.340 0.001 0.000 0.210 249 L C 2.231 179.068 176.870 -0.055 0.000 1.076 249 L CA 1.708 56.511 54.840 -0.060 0.000 0.749 249 L CB -0.419 41.597 42.059 -0.072 0.000 0.893 249 L HN 0.127 nan 8.230 nan 0.000 0.432 250 R N -1.208 119.262 120.500 -0.051 0.000 2.083 250 R HA -0.141 4.199 4.340 0.001 0.000 0.237 250 R C 2.143 178.413 176.300 -0.050 0.000 1.137 250 R CA 1.664 57.736 56.100 -0.046 0.000 0.951 250 R CB -0.728 29.551 30.300 -0.035 0.000 0.851 250 R HN 0.319 nan 8.270 nan 0.000 0.434 251 V N 0.602 120.488 119.914 -0.046 0.000 2.287 251 V HA -0.275 3.845 4.120 0.001 0.000 0.248 251 V C 2.212 178.266 176.094 -0.068 0.000 1.053 251 V CA 2.290 64.561 62.300 -0.048 0.000 1.027 251 V CB -0.649 31.153 31.823 -0.035 0.000 0.646 251 V HN 0.427 nan 8.190 nan 0.000 0.447 252 T N 0.304 114.821 114.554 -0.062 0.000 2.720 252 T HA -0.201 4.150 4.350 0.001 0.000 0.268 252 T C 2.051 176.677 174.700 -0.123 0.000 1.037 252 T CA 1.695 63.748 62.100 -0.078 0.000 1.144 252 T CB -0.468 68.379 68.868 -0.036 0.000 0.864 252 T HN 0.591 nan 8.240 nan 0.000 0.444 253 A N 1.757 124.521 122.820 -0.092 0.000 1.883 253 A HA -0.158 4.162 4.320 0.001 0.000 0.217 253 A C 2.652 180.171 177.584 -0.109 0.000 1.186 253 A CA 2.440 54.421 52.037 -0.092 0.000 0.624 253 A CB -1.334 17.624 19.000 -0.069 0.000 0.822 253 A HN 0.650 nan 8.150 nan 0.000 0.444 254 T N -2.224 112.271 114.554 -0.099 0.000 2.821 254 T HA -0.140 4.210 4.350 0.001 0.000 0.267 254 T C 1.339 175.956 174.700 -0.138 0.000 1.046 254 T CA 1.503 63.545 62.100 -0.096 0.000 1.139 254 T CB -0.506 68.321 68.868 -0.069 0.000 0.871 254 T HN 0.371 nan 8.240 nan 0.000 0.454 255 D N 1.484 121.764 120.400 -0.200 0.000 2.117 255 D HA 0.010 4.651 4.640 0.001 0.000 0.197 255 D C 2.084 178.093 176.300 -0.485 0.000 0.987 255 D CA 0.890 54.692 54.000 -0.329 0.000 0.829 255 D CB -0.351 40.198 40.800 -0.418 0.000 0.961 255 D HN 0.454 nan 8.370 nan 0.000 0.460 256 I N 0.857 121.151 120.570 -0.461 0.000 2.202 256 I HA -0.222 3.949 4.170 0.001 0.000 0.242 256 I C 2.382 178.415 176.117 -0.139 0.000 1.091 256 I CA 1.018 62.142 61.300 -0.292 0.000 1.368 256 I CB -0.222 37.687 38.000 -0.152 0.000 1.058 256 I HN -0.044 nan 8.210 nan 0.000 0.410 257 E N 0.513 120.642 120.200 -0.118 0.000 2.070 257 E HA -0.313 4.037 4.350 0.001 0.000 0.197 257 E C 2.261 178.823 176.600 -0.064 0.000 1.004 257 E CA 1.639 57.993 56.400 -0.076 0.000 0.805 257 E CB -0.037 29.621 29.700 -0.069 0.000 0.744 257 E HN 0.525 nan 8.360 nan 0.000 0.451 258 Q N 0.091 119.845 119.800 -0.077 0.000 2.079 258 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 258 Q C 1.817 177.795 176.000 -0.035 0.000 0.974 258 Q CA 1.299 57.071 55.803 -0.052 0.000 0.840 258 Q CB 0.033 28.740 28.738 -0.053 0.000 0.898 258 Q HN 0.227 nan 8.270 nan 0.000 0.430 259 D N 0.574 120.957 120.400 -0.029 0.000 2.117 259 D HA -0.147 4.494 4.640 0.001 0.000 0.197 259 D C 1.695 177.991 176.300 -0.006 0.000 0.987 259 D CA 0.755 54.762 54.000 0.012 0.000 0.829 259 D CB -0.106 40.755 40.800 0.101 0.000 0.961 259 D HN 0.060 nan 8.370 nan 0.000 0.460 260 L N 0.548 121.763 121.223 -0.014 0.000 2.093 260 L HA 0.005 4.345 4.340 0.001 0.000 0.208 260 L C 2.085 178.941 176.870 -0.023 0.000 1.085 260 L CA 1.392 56.222 54.840 -0.017 0.000 0.755 260 L CB -0.814 41.233 42.059 -0.020 0.000 0.904 260 L HN -0.021 nan 8.230 nan 0.000 0.435 261 A N -1.766 121.039 122.820 -0.025 0.000 1.902 261 A HA -0.193 4.128 4.320 0.001 0.000 0.217 261 A C 2.247 179.818 177.584 -0.023 0.000 1.181 261 A CA 2.232 54.255 52.037 -0.022 0.000 0.623 261 A CB -1.072 17.914 19.000 -0.022 0.000 0.818 261 A HN 0.476 nan 8.150 nan 0.000 0.443 262 T N -0.359 114.178 114.554 -0.028 0.000 2.777 262 T HA -0.099 4.252 4.350 0.001 0.000 0.266 262 T C 1.845 176.509 174.700 -0.061 0.000 1.040 262 T CA 1.465 63.543 62.100 -0.036 0.000 1.141 262 T CB -0.417 68.428 68.868 -0.039 0.000 0.868 262 T HN 0.143 nan 8.240 nan 0.000 0.444 263 V N 2.348 122.223 119.914 -0.064 0.000 2.407 263 V HA -0.109 4.011 4.120 0.001 0.000 0.248 263 V C 1.942 177.998 176.094 -0.064 0.000 1.055 263 V CA 1.447 63.697 62.300 -0.084 0.000 1.049 263 V CB -0.433 31.350 31.823 -0.067 0.000 0.662 263 V HN 0.443 nan 8.190 nan 0.000 0.455 264 N N -0.854 117.824 118.700 -0.036 0.000 2.236 264 N HA 0.108 4.848 4.740 0.001 0.000 0.196 264 N C 0.917 176.422 175.510 -0.008 0.000 1.114 264 N CA -0.012 53.025 53.050 -0.020 0.000 0.859 264 N CB 0.060 38.538 38.487 -0.015 0.000 0.982 264 N HN 0.486 nan 8.380 nan 0.000 0.493 265 R N 0.000 120.495 120.500 -0.008 0.000 2.786 265 R HA 0.000 4.341 4.340 0.001 0.000 0.208 265 R CA 0.000 56.107 56.100 0.011 0.000 0.921 265 R CB 0.000 30.308 30.300 0.014 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535