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 1yg6_1_I DATA FIRST_RESID 10 DATA SEQUENCE TSRGERSFDI YSRLLKERVI FLTGQVEDHM ANLIVAQMLF LEAENPEKDI DATA SEQUENCE YLYINSPGGV ITAGMSIYDT MQFIKPDVST ICMGQAASMG AFLLTAGAKG DATA SEQUENCE KRFCLPNSRV MIHQPLGGYQ GQATDIEIHA REILKVKGRM NELMALHTGQ DATA SEQUENCE SLEQIERDTE RDRFLSAPEA VEYGLVDSIL THRN 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.701 174.700 0.002 0.000 1.109 10 T CA 0.000 62.104 62.100 0.006 0.000 1.349 10 T CB 0.000 68.875 68.868 0.011 0.000 0.612 11 S N -0.080 115.619 115.700 -0.001 0.000 2.744 11 S HA 0.413 4.883 4.470 -0.001 0.000 0.265 11 S C 0.931 175.527 174.600 -0.007 0.000 1.065 11 S CA 0.865 59.061 58.200 -0.006 0.000 1.191 11 S CB 0.623 63.815 63.200 -0.013 0.000 1.150 11 S HN 0.822 nan 8.310 nan 0.000 0.646 12 R N 0.701 121.199 120.500 -0.004 0.000 3.884 12 R HA -0.154 4.185 4.340 -0.001 0.000 0.464 12 R C 0.197 176.494 176.300 -0.005 0.000 0.963 12 R CA 1.002 57.100 56.100 -0.003 0.000 1.408 12 R CB -1.462 28.837 30.300 -0.003 0.000 2.054 12 R HN 1.042 nan 8.270 nan 0.000 0.522 13 G N -1.367 107.427 108.800 -0.011 0.000 2.299 13 G HA2 0.429 4.389 3.960 -0.001 0.000 0.312 13 G HA3 0.429 4.389 3.960 -0.001 0.000 0.312 13 G C -0.457 174.427 174.900 -0.027 0.000 1.654 13 G CA 0.076 45.167 45.100 -0.015 0.000 0.912 13 G HN 0.142 nan 8.290 nan 0.000 0.667 14 E N 0.618 120.797 120.200 -0.036 0.000 1.368 14 E HA -0.053 4.296 4.350 -0.001 0.000 0.220 14 E C 1.935 178.487 176.600 -0.079 0.000 1.057 14 E CA -0.318 56.047 56.400 -0.059 0.000 1.187 14 E CB 0.143 29.795 29.700 -0.080 0.000 4.589 14 E HN 0.382 nan 8.360 nan 0.000 0.729 15 R N 1.321 121.766 120.500 -0.092 0.000 2.065 15 R HA 0.087 4.426 4.340 -0.001 0.000 0.224 15 R C 1.395 177.679 176.300 -0.027 0.000 1.161 15 R CA 1.596 57.626 56.100 -0.116 0.000 0.923 15 R CB -0.212 30.020 30.300 -0.114 0.000 0.822 15 R HN 0.013 nan 8.270 nan 0.000 0.437 16 S N -0.415 115.289 115.700 0.008 0.000 4.158 16 S HA -0.310 4.159 4.470 -0.001 0.000 0.537 16 S C 0.252 174.929 174.600 0.129 0.000 1.791 16 S CA 1.917 60.156 58.200 0.066 0.000 4.169 16 S CB -1.023 62.220 63.200 0.071 0.000 0.780 16 S HN 0.388 nan 8.310 nan 0.000 0.454 17 F N 5.389 125.320 119.950 -0.033 0.000 2.425 17 F HA 0.286 4.813 4.527 -0.000 0.000 0.354 17 F C 0.257 176.041 175.800 -0.026 0.000 1.162 17 F CA -0.519 57.467 58.000 -0.023 0.000 1.250 17 F CB -0.449 38.539 39.000 -0.019 0.000 1.579 17 F HN 0.446 nan 8.300 nan 0.000 0.589 18 D N 3.420 123.701 120.400 -0.198 0.000 2.886 18 D HA -0.313 4.327 4.640 -0.001 0.000 0.221 18 D C 1.073 177.320 176.300 -0.089 0.000 1.227 18 D CA 0.477 54.380 54.000 -0.161 0.000 0.746 18 D CB -1.419 39.223 40.800 -0.265 0.000 0.935 18 D HN 0.521 nan 8.370 nan 0.000 0.399 19 I N 0.116 120.602 120.570 -0.139 0.000 2.286 19 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 19 I C 1.787 177.791 176.117 -0.189 0.000 1.104 19 I CA 1.185 62.359 61.300 -0.210 0.000 1.397 19 I CB -0.229 37.541 38.000 -0.383 0.000 1.072 19 I HN 0.263 nan 8.210 nan 0.000 0.417 20 Y N 0.225 120.521 120.300 -0.007 0.000 2.314 20 Y HA -0.083 4.467 4.550 -0.001 0.000 0.293 20 Y C 2.808 178.750 175.900 0.070 0.000 1.129 20 Y CA 1.303 59.433 58.100 0.050 0.000 1.201 20 Y CB -1.063 37.414 38.460 0.028 0.000 0.999 20 Y HN 0.120 nan 8.280 nan 0.000 0.541 21 S N -0.363 115.422 115.700 0.141 0.000 2.402 21 S HA -0.137 4.333 4.470 -0.001 0.000 0.229 21 S C 2.046 176.694 174.600 0.081 0.000 1.021 21 S CA 0.898 59.142 58.200 0.074 0.000 0.974 21 S CB -0.151 63.036 63.200 -0.021 0.000 0.800 21 S HN 0.400 nan 8.310 nan 0.000 0.484 22 R N 0.842 121.379 120.500 0.061 0.000 2.073 22 R HA 0.034 4.374 4.340 -0.001 0.000 0.234 22 R C 2.113 178.476 176.300 0.105 0.000 1.134 22 R CA 1.154 57.295 56.100 0.067 0.000 0.952 22 R CB -0.436 29.890 30.300 0.043 0.000 0.850 22 R HN 0.347 nan 8.270 nan 0.000 0.433 23 L N 0.369 121.680 121.223 0.147 0.000 2.217 23 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 23 L C 2.257 179.244 176.870 0.196 0.000 1.107 23 L CA 0.377 55.332 54.840 0.193 0.000 0.783 23 L CB -0.338 41.914 42.059 0.321 0.000 0.919 23 L HN 0.208 nan 8.230 nan 0.000 0.442 24 L N 0.304 121.650 121.223 0.206 0.000 2.131 24 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 24 L C 2.412 179.397 176.870 0.191 0.000 1.092 24 L CA 1.734 56.695 54.840 0.201 0.000 0.759 24 L CB -0.490 41.683 42.059 0.190 0.000 0.903 24 L HN 0.100 nan 8.230 nan 0.000 0.435 25 K N -0.553 119.945 120.400 0.163 0.000 2.209 25 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 25 K C 0.938 177.609 176.600 0.119 0.000 1.048 25 K CA 0.985 57.359 56.287 0.145 0.000 0.940 25 K CB -0.032 32.537 32.500 0.114 0.000 0.729 25 K HN 0.308 nan 8.250 nan 0.000 0.451 26 E N 0.663 120.933 120.200 0.118 0.000 2.394 26 E HA 0.067 4.416 4.350 -0.001 0.000 0.191 26 E C -0.512 176.169 176.600 0.135 0.000 1.044 26 E CA -0.081 56.381 56.400 0.103 0.000 0.939 26 E CB 0.211 29.959 29.700 0.078 0.000 1.089 26 E HN 0.165 nan 8.360 nan 0.000 0.456 27 R N -0.654 119.935 120.500 0.147 0.000 3.531 27 R HA -0.128 4.212 4.340 -0.001 0.000 0.280 27 R C -0.556 175.862 176.300 0.198 0.000 1.130 27 R CA 0.299 56.496 56.100 0.160 0.000 0.757 27 R CB -2.336 28.052 30.300 0.147 0.000 1.218 27 R HN -0.069 nan 8.270 nan 0.000 0.454 28 V N 1.683 121.694 119.914 0.161 0.000 2.459 28 V HA 0.591 4.710 4.120 -0.001 0.000 0.295 28 V C 0.494 176.604 176.094 0.027 0.000 1.029 28 V CA -0.547 61.814 62.300 0.101 0.000 0.874 28 V CB 2.143 34.008 31.823 0.070 0.000 0.985 28 V HN 0.165 nan 8.190 nan 0.000 0.438 29 I N 4.160 124.687 120.570 -0.072 0.000 2.608 29 I HA 0.538 4.708 4.170 -0.001 0.000 0.295 29 I C -1.252 174.761 176.117 -0.173 0.000 1.049 29 I CA -0.413 60.869 61.300 -0.029 0.000 1.063 29 I CB 2.312 40.336 38.000 0.040 0.000 1.248 29 I HN 0.404 nan 8.210 nan 0.000 0.424 30 F N 5.700 125.705 119.950 0.092 0.000 2.458 30 F HA 0.504 5.030 4.527 -0.000 0.000 0.336 30 F C -0.387 175.425 175.800 0.020 0.000 1.114 30 F CA -0.777 57.269 58.000 0.076 0.000 0.987 30 F CB 1.712 40.706 39.000 -0.011 0.000 1.130 30 F HN 0.157 nan 8.300 nan 0.000 0.458 31 L N 3.653 125.009 121.223 0.222 0.000 2.318 31 L HA 0.641 4.980 4.340 -0.001 0.000 0.277 31 L C -0.687 176.266 176.870 0.139 0.000 1.008 31 L CA 0.134 55.055 54.840 0.135 0.000 0.846 31 L CB 0.926 43.049 42.059 0.106 0.000 1.220 31 L HN 0.573 nan 8.230 nan 0.000 0.423 32 T N 3.553 118.164 114.554 0.095 0.000 2.876 32 T HA 0.844 5.194 4.350 -0.001 0.000 0.289 32 T C -0.033 174.697 174.700 0.050 0.000 1.014 32 T CA -0.014 62.133 62.100 0.078 0.000 0.986 32 T CB 1.611 70.512 68.868 0.054 0.000 1.021 32 T HN 1.120 nan 8.240 nan 0.000 0.458 33 G N 2.198 111.030 108.800 0.052 0.000 2.741 33 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.222 33 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.222 33 G C -0.631 174.295 174.900 0.043 0.000 1.364 33 G CA -0.867 44.258 45.100 0.042 0.000 0.866 33 G HN 0.833 nan 8.290 nan 0.000 0.555 34 Q N -0.790 119.033 119.800 0.038 0.000 2.315 34 Q HA 0.335 4.675 4.340 -0.001 0.000 0.289 34 Q C 0.501 176.524 176.000 0.039 0.000 1.044 34 Q CA -0.021 55.805 55.803 0.037 0.000 0.920 34 Q CB 1.067 29.826 28.738 0.034 0.000 1.214 34 Q HN 0.520 nan 8.270 nan 0.000 0.392 35 V N 3.743 123.679 119.914 0.038 0.000 2.432 35 V HA 0.110 4.230 4.120 -0.001 0.000 0.271 35 V C -0.026 176.086 176.094 0.030 0.000 1.046 35 V CA 0.116 62.439 62.300 0.037 0.000 0.945 35 V CB 0.685 32.532 31.823 0.039 0.000 0.992 35 V HN 0.834 nan 8.190 nan 0.000 0.471 36 E N 2.179 122.397 120.200 0.031 0.000 2.445 36 E HA 0.413 4.763 4.350 -0.001 0.000 0.279 36 E C -0.030 176.573 176.600 0.006 0.000 1.018 36 E CA -0.783 55.631 56.400 0.024 0.000 0.816 36 E CB 0.583 30.310 29.700 0.044 0.000 1.356 36 E HN 0.173 nan 8.360 nan 0.000 0.462 37 D N -0.017 120.360 120.400 -0.037 0.000 2.126 37 D HA -0.207 4.433 4.640 -0.001 0.000 0.190 37 D C 1.356 177.545 176.300 -0.186 0.000 1.001 37 D CA 2.211 56.126 54.000 -0.142 0.000 0.841 37 D CB -0.331 40.311 40.800 -0.263 0.000 0.949 37 D HN 0.589 nan 8.370 nan 0.000 0.446 38 H N -0.401 118.675 119.070 0.010 0.000 2.363 38 H HA -0.040 4.515 4.556 -0.001 0.000 0.301 38 H C 2.125 177.457 175.328 0.007 0.000 1.074 38 H CA 1.604 57.656 56.048 0.007 0.000 1.354 38 H CB -0.183 29.582 29.762 0.004 0.000 1.397 38 H HN 0.199 nan 8.280 nan 0.000 0.516 39 M N -0.075 119.591 119.600 0.110 0.000 2.229 39 M HA 0.099 4.579 4.480 -0.001 0.000 0.264 39 M C 2.297 178.623 176.300 0.044 0.000 1.063 39 M CA 1.828 57.166 55.300 0.063 0.000 1.114 39 M CB -0.323 32.306 32.600 0.049 0.000 1.387 39 M HN 0.132 nan 8.290 nan 0.000 0.420 40 A N 0.612 123.451 122.820 0.032 0.000 1.898 40 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 40 A C 2.147 179.744 177.584 0.022 0.000 1.181 40 A CA 1.919 53.972 52.037 0.026 0.000 0.620 40 A CB -1.219 17.790 19.000 0.015 0.000 0.819 40 A HN 0.660 nan 8.150 nan 0.000 0.442 41 N N -0.585 118.119 118.700 0.006 0.000 2.223 41 N HA -0.140 4.600 4.740 -0.001 0.000 0.185 41 N C 1.504 177.031 175.510 0.029 0.000 1.016 41 N CA 1.249 54.304 53.050 0.008 0.000 0.863 41 N CB -0.255 38.226 38.487 -0.009 0.000 0.983 41 N HN 0.312 nan 8.380 nan 0.000 0.429 42 L N 0.376 121.622 121.223 0.037 0.000 2.093 42 L HA 0.072 4.411 4.340 -0.001 0.000 0.208 42 L C 1.731 178.624 176.870 0.038 0.000 1.085 42 L CA 1.350 56.211 54.840 0.035 0.000 0.755 42 L CB -0.384 41.693 42.059 0.030 0.000 0.904 42 L HN 0.294 nan 8.230 nan 0.000 0.435 43 I N -2.047 118.548 120.570 0.042 0.000 2.353 43 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 43 I C 2.248 178.399 176.117 0.055 0.000 1.119 43 I CA 0.734 62.064 61.300 0.050 0.000 1.417 43 I CB -0.184 37.846 38.000 0.051 0.000 1.078 43 I HN 0.021 nan 8.210 nan 0.000 0.421 44 V N 1.055 120.999 119.914 0.050 0.000 2.343 44 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 44 V C 2.701 178.836 176.094 0.068 0.000 1.051 44 V CA 2.039 64.372 62.300 0.054 0.000 1.036 44 V CB -0.977 30.870 31.823 0.040 0.000 0.654 44 V HN 0.493 nan 8.190 nan 0.000 0.451 45 A N -0.969 121.889 122.820 0.063 0.000 1.933 45 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 45 A C 2.170 179.825 177.584 0.118 0.000 1.175 45 A CA 1.855 53.939 52.037 0.077 0.000 0.628 45 A CB -0.455 18.573 19.000 0.048 0.000 0.814 45 A HN 0.623 nan 8.150 nan 0.000 0.444 46 Q N -1.070 118.794 119.800 0.105 0.000 2.119 46 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 46 Q C 2.158 178.269 176.000 0.185 0.000 0.972 46 Q CA 1.601 57.496 55.803 0.154 0.000 0.847 46 Q CB -0.238 28.568 28.738 0.114 0.000 0.903 46 Q HN 0.720 nan 8.270 nan 0.000 0.433 47 M N -0.064 119.608 119.600 0.121 0.000 2.132 47 M HA -0.145 4.335 4.480 -0.001 0.000 0.263 47 M C 1.996 178.351 176.300 0.093 0.000 1.065 47 M CA 1.270 56.623 55.300 0.089 0.000 1.122 47 M CB -0.103 32.534 32.600 0.061 0.000 1.365 47 M HN 0.221 nan 8.290 nan 0.000 0.411 48 L N -1.072 120.223 121.223 0.120 0.000 2.093 48 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 48 L C 2.469 179.413 176.870 0.123 0.000 1.085 48 L CA 0.985 55.896 54.840 0.118 0.000 0.755 48 L CB -0.636 41.498 42.059 0.126 0.000 0.904 48 L HN 0.224 nan 8.230 nan 0.000 0.435 49 F N 0.817 120.787 119.950 0.032 0.000 2.102 49 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 49 F C 2.165 177.979 175.800 0.024 0.000 1.105 49 F CA 1.506 59.523 58.000 0.028 0.000 1.239 49 F CB -0.244 38.774 39.000 0.030 0.000 0.991 49 F HN -0.139 nan 8.300 nan 0.000 0.474 50 L N 0.163 121.335 121.223 -0.084 0.000 2.046 50 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 50 L C 2.561 179.323 176.870 -0.180 0.000 1.077 50 L CA 1.877 56.607 54.840 -0.185 0.000 0.747 50 L CB -0.887 41.169 42.059 -0.006 0.000 0.896 50 L HN 0.282 nan 8.230 nan 0.000 0.432 51 E N 0.602 120.741 120.200 -0.101 0.000 2.058 51 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 51 E C 2.214 178.741 176.600 -0.121 0.000 0.997 51 E CA 1.381 57.725 56.400 -0.093 0.000 0.801 51 E CB -0.022 29.645 29.700 -0.055 0.000 0.746 51 E HN 0.444 nan 8.360 nan 0.000 0.450 52 A N 1.327 124.067 122.820 -0.133 0.000 1.908 52 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 52 A C 2.015 179.487 177.584 -0.186 0.000 1.181 52 A CA 1.615 53.573 52.037 -0.131 0.000 0.627 52 A CB -0.517 18.425 19.000 -0.098 0.000 0.818 52 A HN 0.320 nan 8.150 nan 0.000 0.445 53 E N -0.838 119.171 120.200 -0.319 0.000 2.153 53 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 53 E C 0.005 176.506 176.600 -0.164 0.000 0.988 53 E CA 0.851 57.075 56.400 -0.294 0.000 0.811 53 E CB 0.002 29.437 29.700 -0.440 0.000 0.746 53 E HN 0.554 nan 8.360 nan 0.000 0.466 54 N N -1.024 117.589 118.700 -0.144 0.000 3.261 54 N HA 0.025 4.765 4.740 -0.001 0.000 0.227 54 N C -2.590 172.867 175.510 -0.089 0.000 1.338 54 N CA -0.756 52.238 53.050 -0.094 0.000 0.833 54 N CB 1.284 39.727 38.487 -0.074 0.000 1.606 54 N HN -0.223 nan 8.380 nan 0.000 0.649 55 P HA 0.004 nan 4.420 nan 0.000 0.239 55 P C 0.398 177.650 177.300 -0.079 0.000 1.184 55 P CA 0.827 63.876 63.100 -0.085 0.000 0.760 55 P CB 0.689 32.339 31.700 -0.084 0.000 0.884 56 E N 0.307 120.467 120.200 -0.067 0.000 2.201 56 E HA 0.081 4.431 4.350 -0.001 0.000 0.193 56 E C 0.629 177.196 176.600 -0.056 0.000 0.957 56 E CA 0.400 56.766 56.400 -0.058 0.000 0.858 56 E CB 0.076 29.749 29.700 -0.044 0.000 0.816 56 E HN 0.386 nan 8.360 nan 0.000 0.475 57 K N 2.172 122.541 120.400 -0.051 0.000 2.270 57 K HA 0.095 4.414 4.320 -0.001 0.000 0.276 57 K C -0.251 176.304 176.600 -0.075 0.000 1.023 57 K CA -0.397 55.865 56.287 -0.042 0.000 0.955 57 K CB 0.587 33.078 32.500 -0.014 0.000 0.975 57 K HN -0.098 nan 8.250 nan 0.000 0.471 58 D N 1.630 121.969 120.400 -0.102 0.000 2.378 58 D HA 0.118 4.758 4.640 -0.001 0.000 0.238 58 D C 0.109 176.239 176.300 -0.284 0.000 1.180 58 D CA 0.332 54.193 54.000 -0.232 0.000 0.895 58 D CB 0.547 41.139 40.800 -0.347 0.000 1.192 58 D HN 0.258 nan 8.370 nan 0.000 0.438 59 I N 0.818 121.166 120.570 -0.371 0.000 2.646 59 I HA 0.270 4.440 4.170 -0.001 0.000 0.299 59 I C -0.905 174.934 176.117 -0.464 0.000 1.036 59 I CA -0.925 60.222 61.300 -0.254 0.000 1.074 59 I CB 1.380 39.309 38.000 -0.118 0.000 1.258 59 I HN 0.176 nan 8.210 nan 0.000 0.430 60 Y N 5.346 125.611 120.300 -0.059 0.000 2.328 60 Y HA 0.493 5.043 4.550 -0.001 0.000 0.336 60 Y C -0.515 175.291 175.900 -0.156 0.000 0.960 60 Y CA -0.755 57.272 58.100 -0.123 0.000 1.134 60 Y CB 1.649 40.025 38.460 -0.141 0.000 1.166 60 Y HN 0.292 nan 8.280 nan 0.000 0.464 61 L N 5.022 126.203 121.223 -0.070 0.000 2.276 61 L HA 0.496 4.836 4.340 -0.001 0.000 0.286 61 L C -1.545 175.258 176.870 -0.113 0.000 1.024 61 L CA -0.783 54.016 54.840 -0.068 0.000 0.826 61 L CB -0.055 41.981 42.059 -0.039 0.000 1.211 61 L HN 0.468 nan 8.230 nan 0.000 0.422 62 Y N 5.387 125.618 120.300 -0.115 0.000 2.304 62 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 62 Y C 0.133 176.069 175.900 0.060 0.000 1.123 62 Y CA 0.165 58.246 58.100 -0.033 0.000 1.218 62 Y CB 1.081 39.484 38.460 -0.095 0.000 1.207 62 Y HN 0.434 nan 8.280 nan 0.000 0.495 63 I N 3.806 124.511 120.570 0.225 0.000 2.447 63 I HA 0.261 4.431 4.170 -0.001 0.000 0.287 63 I C -0.752 175.468 176.117 0.172 0.000 1.023 63 I CA -0.701 60.701 61.300 0.170 0.000 1.083 63 I CB 1.601 39.662 38.000 0.102 0.000 1.245 63 I HN 0.539 nan 8.210 nan 0.000 0.434 64 N N 4.373 123.166 118.700 0.156 0.000 2.675 64 N HA 0.328 5.068 4.740 -0.001 0.000 0.254 64 N C -1.690 173.877 175.510 0.096 0.000 1.224 64 N CA -0.097 53.028 53.050 0.126 0.000 0.777 64 N CB 1.452 40.020 38.487 0.135 0.000 1.256 64 N HN 0.580 nan 8.380 nan 0.000 0.531 65 S N 2.438 118.186 115.700 0.079 0.000 2.541 65 S HA 0.628 5.098 4.470 -0.001 0.000 0.271 65 S C -2.487 172.142 174.600 0.048 0.000 1.133 65 S CA -1.095 57.142 58.200 0.063 0.000 0.876 65 S CB 1.765 65.004 63.200 0.064 0.000 1.105 65 S HN 0.309 nan 8.310 nan 0.000 0.470 66 P HA 0.326 nan 4.420 nan 0.000 0.261 66 P C 0.782 178.092 177.300 0.016 0.000 1.268 66 P CA 0.688 63.807 63.100 0.031 0.000 0.833 66 P CB -0.015 31.709 31.700 0.041 0.000 1.231 67 G N -1.201 107.613 108.800 0.023 0.000 2.396 67 G HA2 0.316 4.276 3.960 -0.001 0.000 0.254 67 G HA3 0.316 4.276 3.960 -0.001 0.000 0.254 67 G C -0.346 174.573 174.900 0.031 0.000 1.248 67 G CA -0.331 44.781 45.100 0.021 0.000 1.033 67 G HN 0.566 nan 8.290 nan 0.000 0.502 68 G N -2.717 106.100 108.800 0.030 0.000 2.398 68 G HA2 0.539 4.498 3.960 -0.001 0.000 0.251 68 G HA3 0.539 4.498 3.960 -0.001 0.000 0.251 68 G C -0.650 174.259 174.900 0.015 0.000 1.277 68 G CA 0.598 45.713 45.100 0.026 0.000 0.927 68 G HN 1.846 nan 8.290 nan 0.000 0.477 69 V N 2.033 121.953 119.914 0.010 0.000 2.485 69 V HA 0.167 4.287 4.120 -0.001 0.000 0.287 69 V C 1.889 177.971 176.094 -0.020 0.000 1.022 69 V CA 0.256 62.554 62.300 -0.003 0.000 1.067 69 V CB 0.715 32.537 31.823 -0.000 0.000 0.967 69 V HN 0.596 nan 8.190 nan 0.000 0.479 70 I N 3.851 124.395 120.570 -0.042 0.000 2.179 70 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 70 I C 2.633 178.707 176.117 -0.070 0.000 1.088 70 I CA 1.964 63.214 61.300 -0.083 0.000 1.357 70 I CB -0.375 37.557 38.000 -0.114 0.000 1.051 70 I HN 0.927 nan 8.210 nan 0.000 0.409 71 T N -0.620 113.905 114.554 -0.048 0.000 2.788 71 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 71 T C 1.979 176.667 174.700 -0.020 0.000 1.044 71 T CA 1.032 63.111 62.100 -0.036 0.000 1.139 71 T CB -0.525 68.326 68.868 -0.028 0.000 0.867 71 T HN 0.355 nan 8.240 nan 0.000 0.454 72 A N 1.937 124.747 122.820 -0.017 0.000 1.877 72 A HA 0.260 4.580 4.320 -0.001 0.000 0.216 72 A C 2.768 180.363 177.584 0.018 0.000 1.186 72 A CA 1.603 53.636 52.037 -0.007 0.000 0.620 72 A CB -1.600 17.395 19.000 -0.008 0.000 0.822 72 A HN 0.613 nan 8.150 nan 0.000 0.443 73 G N -1.108 107.704 108.800 0.019 0.000 2.432 73 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.219 73 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.219 73 G C 1.392 176.354 174.900 0.102 0.000 1.135 73 G CA 1.187 46.321 45.100 0.057 0.000 0.767 73 G HN 0.351 nan 8.290 nan 0.000 0.550 74 M N 1.919 121.552 119.600 0.056 0.000 2.394 74 M HA 0.001 4.481 4.480 -0.001 0.000 0.264 74 M C 2.810 179.195 176.300 0.142 0.000 1.073 74 M CA 1.257 56.621 55.300 0.108 0.000 1.111 74 M CB -0.732 31.876 32.600 0.013 0.000 1.401 74 M HN 0.408 nan 8.290 nan 0.000 0.448 75 S N 0.340 116.088 115.700 0.080 0.000 2.402 75 S HA -0.041 4.428 4.470 -0.001 0.000 0.229 75 S C 1.929 176.579 174.600 0.084 0.000 1.021 75 S CA 0.777 59.014 58.200 0.061 0.000 0.974 75 S CB -0.676 62.537 63.200 0.022 0.000 0.800 75 S HN 0.478 nan 8.310 nan 0.000 0.484 76 I N 0.014 120.647 120.570 0.104 0.000 2.286 76 I HA -0.061 4.109 4.170 -0.001 0.000 0.245 76 I C 2.513 178.706 176.117 0.126 0.000 1.104 76 I CA 1.430 62.790 61.300 0.100 0.000 1.397 76 I CB -0.469 37.589 38.000 0.098 0.000 1.072 76 I HN 0.277 nan 8.210 nan 0.000 0.417 77 Y N 2.149 122.498 120.300 0.081 0.000 2.097 77 Y HA -0.338 4.211 4.550 -0.001 0.000 0.282 77 Y C 2.218 178.168 175.900 0.083 0.000 1.152 77 Y CA 1.972 60.129 58.100 0.094 0.000 1.136 77 Y CB -0.263 38.316 38.460 0.198 0.000 0.975 77 Y HN 0.156 nan 8.280 nan 0.000 0.498 78 D N -0.822 119.720 120.400 0.236 0.000 2.144 78 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 78 D C 2.127 178.461 176.300 0.056 0.000 0.984 78 D CA 1.891 55.969 54.000 0.131 0.000 0.834 78 D CB -0.405 40.485 40.800 0.151 0.000 0.955 78 D HN 0.406 nan 8.370 nan 0.000 0.465 79 T N 0.527 115.115 114.554 0.058 0.000 2.777 79 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 79 T C 2.124 176.862 174.700 0.063 0.000 1.040 79 T CA 0.793 62.949 62.100 0.093 0.000 1.141 79 T CB -0.117 68.794 68.868 0.072 0.000 0.868 79 T HN 0.140 nan 8.240 nan 0.000 0.444 80 M N 0.878 120.456 119.600 -0.036 0.000 2.149 80 M HA -0.136 4.344 4.480 -0.001 0.000 0.261 80 M C 2.455 178.679 176.300 -0.127 0.000 1.064 80 M CA 1.379 56.619 55.300 -0.100 0.000 1.102 80 M CB -0.244 32.252 32.600 -0.173 0.000 1.369 80 M HN 0.119 nan 8.290 nan 0.000 0.408 81 Q N -1.097 118.602 119.800 -0.168 0.000 2.269 81 Q HA -0.027 4.312 4.340 -0.001 0.000 0.201 81 Q C 1.847 177.842 176.000 -0.007 0.000 0.946 81 Q CA 1.115 56.842 55.803 -0.128 0.000 0.877 81 Q CB -0.509 28.119 28.738 -0.182 0.000 0.963 81 Q HN 0.518 nan 8.270 nan 0.000 0.472 82 F N 2.427 122.327 119.950 -0.084 0.000 2.163 82 F HA 0.024 4.550 4.527 -0.001 0.000 0.297 82 F C 1.202 176.975 175.800 -0.045 0.000 1.094 82 F CA -0.016 57.955 58.000 -0.048 0.000 1.290 82 F CB 0.007 38.991 39.000 -0.027 0.000 1.017 82 F HN -0.031 nan 8.300 nan 0.000 0.483 83 I N -0.732 119.745 120.570 -0.156 0.000 2.938 83 I HA 0.059 4.228 4.170 -0.001 0.000 0.285 83 I C 1.692 177.658 176.117 -0.252 0.000 1.182 83 I CA -0.628 60.520 61.300 -0.253 0.000 1.388 83 I CB 0.442 38.402 38.000 -0.068 0.000 1.390 83 I HN -0.049 nan 8.210 nan 0.000 0.600 84 K N 2.990 123.246 120.400 -0.240 0.000 2.002 84 K HA 0.082 4.402 4.320 -0.001 0.000 0.209 84 K C -1.332 175.186 176.600 -0.137 0.000 1.048 84 K CA 0.997 57.173 56.287 -0.184 0.000 0.930 84 K CB -1.607 30.797 32.500 -0.159 0.000 0.714 84 K HN 0.593 nan 8.250 nan 0.000 0.438 85 P HA 0.008 nan 4.420 nan 0.000 0.267 85 P C -0.803 176.425 177.300 -0.120 0.000 1.200 85 P CA 0.154 63.187 63.100 -0.112 0.000 0.772 85 P CB 0.319 31.957 31.700 -0.104 0.000 0.855 86 D N 0.825 121.149 120.400 -0.126 0.000 2.350 86 D HA 0.168 4.807 4.640 -0.001 0.000 0.249 86 D C -0.406 175.791 176.300 -0.172 0.000 1.119 86 D CA 0.131 54.050 54.000 -0.135 0.000 0.886 86 D CB 0.544 41.267 40.800 -0.127 0.000 1.195 86 D HN -0.069 nan 8.370 nan 0.000 0.437 87 V N 2.217 122.035 119.914 -0.160 0.000 2.328 87 V HA 0.193 4.313 4.120 -0.001 0.000 0.278 87 V C 0.445 176.433 176.094 -0.175 0.000 1.021 87 V CA -0.646 61.549 62.300 -0.175 0.000 0.838 87 V CB 1.353 33.098 31.823 -0.131 0.000 0.999 87 V HN 0.452 nan 8.190 nan 0.000 0.447 88 S N 4.269 119.825 115.700 -0.239 0.000 2.523 88 S HA 0.538 5.008 4.470 -0.001 0.000 0.275 88 S C 0.287 174.846 174.600 -0.068 0.000 1.281 88 S CA -0.376 57.743 58.200 -0.134 0.000 1.050 88 S CB 0.634 63.736 63.200 -0.165 0.000 0.937 88 S HN 0.952 nan 8.310 nan 0.000 0.492 89 T N 2.935 117.477 114.554 -0.020 0.000 2.823 89 T HA 0.710 5.060 4.350 -0.001 0.000 0.279 89 T C -0.422 174.297 174.700 0.031 0.000 0.998 89 T CA -0.752 61.331 62.100 -0.029 0.000 0.994 89 T CB 0.693 69.532 68.868 -0.047 0.000 0.960 89 T HN 0.502 nan 8.240 nan 0.000 0.448 90 I N 2.138 122.669 120.570 -0.064 0.000 2.468 90 I HA 0.345 4.515 4.170 -0.001 0.000 0.285 90 I C -0.062 176.077 176.117 0.037 0.000 1.039 90 I CA -0.941 60.333 61.300 -0.044 0.000 1.074 90 I CB 1.754 39.543 38.000 -0.352 0.000 1.228 90 I HN 0.835 nan 8.210 nan 0.000 0.436 91 C N 9.112 128.468 119.300 0.094 0.000 2.347 91 C HA 0.746 5.206 4.460 -0.001 0.000 0.353 91 C C 0.201 175.281 174.990 0.150 0.000 1.273 91 C CA -0.488 58.599 59.018 0.116 0.000 1.861 91 C CB -0.484 27.308 27.740 0.087 0.000 2.420 91 C HN 0.813 nan 8.230 nan 0.000 0.542 92 M N 6.390 126.098 119.600 0.180 0.000 2.393 92 M HA 0.682 5.162 4.480 -0.001 0.000 0.299 92 M C 0.535 176.913 176.300 0.130 0.000 1.103 92 M CA 0.369 55.772 55.300 0.170 0.000 0.910 92 M CB 1.705 34.443 32.600 0.229 0.000 1.659 92 M HN 1.084 nan 8.290 nan 0.000 0.445 93 G N 2.543 111.403 108.800 0.099 0.000 4.886 93 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.305 93 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.305 93 G C -0.320 174.627 174.900 0.079 0.000 1.483 93 G CA 0.709 45.857 45.100 0.080 0.000 1.029 93 G HN 1.292 nan 8.290 nan 0.000 0.746 94 Q N -0.708 119.142 119.800 0.084 0.000 2.522 94 Q HA 0.711 5.051 4.340 -0.001 0.000 0.285 94 Q C -1.160 174.884 176.000 0.073 0.000 0.982 94 Q CA -0.367 55.484 55.803 0.080 0.000 0.805 94 Q CB 1.841 30.628 28.738 0.083 0.000 1.457 94 Q HN 2.083 nan 8.270 nan 0.000 0.394 95 A N 0.895 123.750 122.820 0.058 0.000 2.569 95 A HA 0.817 5.136 4.320 -0.001 0.000 0.282 95 A C -1.203 176.384 177.584 0.004 0.000 1.165 95 A CA 0.029 52.091 52.037 0.041 0.000 0.747 95 A CB 1.072 20.098 19.000 0.043 0.000 1.215 95 A HN 0.923 nan 8.150 nan 0.000 0.431 96 A N 1.801 124.612 122.820 -0.016 0.000 2.374 96 A HA 0.902 5.221 4.320 -0.001 0.000 0.317 96 A C 0.828 178.337 177.584 -0.125 0.000 1.094 96 A CA 0.339 52.319 52.037 -0.095 0.000 0.765 96 A CB 0.561 19.507 19.000 -0.091 0.000 1.268 96 A HN 2.072 nan 8.150 nan 0.000 0.438 97 S N -0.119 115.429 115.700 -0.254 0.000 4.112 97 S HA -0.338 4.131 4.470 -0.001 0.000 0.602 97 S C 1.476 176.052 174.600 -0.041 0.000 1.939 97 S CA 1.869 59.925 58.200 -0.239 0.000 4.230 97 S CB -1.250 61.826 63.200 -0.207 0.000 0.245 97 S HN 1.765 nan 8.310 nan 0.000 0.530 98 M N 2.990 122.588 119.600 -0.004 0.000 2.346 98 M HA 0.053 4.533 4.480 -0.001 0.000 0.263 98 M C 1.820 178.184 176.300 0.108 0.000 1.064 98 M CA 2.412 57.741 55.300 0.049 0.000 1.083 98 M CB -1.302 31.307 32.600 0.015 0.000 1.399 98 M HN 0.599 nan 8.290 nan 0.000 0.435 99 G N -0.964 107.871 108.800 0.059 0.000 2.402 99 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.216 99 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.216 99 G C 1.536 176.474 174.900 0.065 0.000 1.162 99 G CA 0.784 45.922 45.100 0.064 0.000 0.777 99 G HN 0.641 nan 8.290 nan 0.000 0.539 100 A N 0.266 123.113 122.820 0.045 0.000 1.930 100 A HA 0.123 4.442 4.320 -0.001 0.000 0.217 100 A C 2.131 179.752 177.584 0.062 0.000 1.175 100 A CA 1.373 53.429 52.037 0.031 0.000 0.627 100 A CB -0.500 18.492 19.000 -0.013 0.000 0.815 100 A HN 0.359 nan 8.150 nan 0.000 0.443 101 F N 0.655 120.582 119.950 -0.038 0.000 2.102 101 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 101 F C 1.880 177.669 175.800 -0.019 0.000 1.105 101 F CA 1.757 59.735 58.000 -0.037 0.000 1.239 101 F CB -0.201 38.770 39.000 -0.048 0.000 0.991 101 F HN 0.130 nan 8.300 nan 0.000 0.474 102 L N -0.417 120.883 121.223 0.129 0.000 2.201 102 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 102 L C 2.318 179.156 176.870 -0.052 0.000 1.105 102 L CA 0.560 55.432 54.840 0.053 0.000 0.775 102 L CB -0.727 41.408 42.059 0.128 0.000 0.913 102 L HN 0.287 nan 8.230 nan 0.000 0.440 103 L N -0.296 120.905 121.223 -0.038 0.000 2.027 103 L HA -0.151 4.189 4.340 -0.001 0.000 0.206 103 L C 2.354 179.159 176.870 -0.108 0.000 1.074 103 L CA 2.074 56.885 54.840 -0.049 0.000 0.745 103 L CB -0.741 41.311 42.059 -0.012 0.000 0.898 103 L HN 0.113 nan 8.230 nan 0.000 0.433 104 T N -0.223 114.238 114.554 -0.155 0.000 3.035 104 T HA 0.025 4.374 4.350 -0.001 0.000 0.268 104 T C 1.680 176.186 174.700 -0.323 0.000 1.109 104 T CA 0.857 62.846 62.100 -0.185 0.000 1.119 104 T CB -0.409 68.360 68.868 -0.165 0.000 0.900 104 T HN 0.475 nan 8.240 nan 0.000 0.503 105 A N 1.281 123.828 122.820 -0.455 0.000 2.238 105 A HA 0.505 4.825 4.320 -0.001 0.000 0.208 105 A C 1.502 178.912 177.584 -0.289 0.000 1.177 105 A CA 0.143 51.826 52.037 -0.590 0.000 0.804 105 A CB -0.686 18.066 19.000 -0.412 0.000 0.823 105 A HN 0.477 nan 8.150 nan 0.000 0.482 106 G N -0.855 107.832 108.800 -0.188 0.000 2.684 106 G HA2 0.448 4.408 3.960 -0.001 0.000 0.255 106 G HA3 0.448 4.408 3.960 -0.001 0.000 0.255 106 G C 0.445 175.283 174.900 -0.103 0.000 1.219 106 G CA 0.029 45.047 45.100 -0.137 0.000 0.901 106 G HN 0.820 nan 8.290 nan 0.000 0.548 107 A N 0.133 122.890 122.820 -0.105 0.000 2.540 107 A HA 0.397 4.717 4.320 -0.001 0.000 0.239 107 A C 0.807 178.339 177.584 -0.087 0.000 1.061 107 A CA -0.032 51.953 52.037 -0.087 0.000 0.758 107 A CB 0.132 19.073 19.000 -0.099 0.000 0.991 107 A HN 0.657 nan 8.150 nan 0.000 0.502 108 K N 1.732 122.093 120.400 -0.064 0.000 2.491 108 K HA 0.306 4.626 4.320 -0.001 0.000 0.279 108 K C 1.285 177.828 176.600 -0.095 0.000 1.026 108 K CA 1.672 57.917 56.287 -0.071 0.000 1.070 108 K CB -0.359 32.107 32.500 -0.057 0.000 0.887 108 K HN 1.773 nan 8.250 nan 0.000 0.481 109 G N 3.843 112.564 108.800 -0.131 0.000 2.199 109 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 109 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 109 G C 0.226 174.983 174.900 -0.238 0.000 0.982 109 G CA 0.584 45.593 45.100 -0.150 0.000 0.632 109 G HN 0.604 nan 8.290 nan 0.000 0.529 110 K N 0.103 120.344 120.400 -0.265 0.000 2.758 110 K HA 0.285 4.605 4.320 -0.001 0.000 0.208 110 K C 0.412 176.755 176.600 -0.430 0.000 1.091 110 K CA -0.380 55.737 56.287 -0.283 0.000 1.059 110 K CB 0.756 33.230 32.500 -0.044 0.000 0.801 110 K HN 0.273 nan 8.250 nan 0.000 0.470 111 R N 0.726 120.844 120.500 -0.637 0.000 2.295 111 R HA 0.459 4.798 4.340 -0.001 0.000 0.324 111 R C -0.889 175.028 176.300 -0.639 0.000 0.968 111 R CA -0.444 55.404 56.100 -0.420 0.000 0.837 111 R CB 0.777 30.936 30.300 -0.236 0.000 1.133 111 R HN -0.080 nan 8.270 nan 0.000 0.450 112 F N 0.431 120.365 119.950 -0.027 0.000 2.620 112 F HA 0.551 5.078 4.527 -0.001 0.000 0.320 112 F C -0.094 175.702 175.800 -0.006 0.000 1.069 112 F CA -0.922 57.070 58.000 -0.014 0.000 0.953 112 F CB 1.690 40.681 39.000 -0.015 0.000 1.322 112 F HN 0.322 nan 8.300 nan 0.000 0.479 113 C N 1.915 121.349 119.300 0.223 0.000 2.563 113 C HA 0.677 5.137 4.460 -0.001 0.000 0.314 113 C C -0.131 174.934 174.990 0.125 0.000 1.199 113 C CA -0.939 58.160 59.018 0.136 0.000 1.564 113 C CB 1.452 29.248 27.740 0.092 0.000 2.173 113 C HN 0.621 nan 8.230 nan 0.000 0.485 114 L N 3.807 125.090 121.223 0.099 0.000 2.439 114 L HA 0.280 4.620 4.340 -0.001 0.000 0.261 114 L C -1.289 175.611 176.870 0.050 0.000 1.153 114 L CA -1.231 53.651 54.840 0.070 0.000 0.808 114 L CB 0.896 43.002 42.059 0.079 0.000 1.126 114 L HN 0.470 nan 8.230 nan 0.000 0.460 115 P HA -0.171 nan 4.420 nan 0.000 0.216 115 P C 0.123 177.434 177.300 0.019 0.000 1.154 115 P CA 1.613 64.719 63.100 0.009 0.000 0.865 115 P CB 0.115 31.800 31.700 -0.024 0.000 0.789 116 N N -1.703 117.010 118.700 0.022 0.000 2.273 116 N HA 0.074 4.814 4.740 -0.001 0.000 0.231 116 N C -0.202 175.329 175.510 0.036 0.000 1.134 116 N CA -0.217 52.848 53.050 0.024 0.000 0.856 116 N CB 0.061 38.558 38.487 0.017 0.000 1.068 116 N HN 0.152 nan 8.380 nan 0.000 0.510 117 S N 0.733 116.462 115.700 0.048 0.000 2.652 117 S HA 0.505 4.975 4.470 -0.001 0.000 0.270 117 S C 0.162 174.798 174.600 0.060 0.000 1.243 117 S CA -0.849 57.387 58.200 0.060 0.000 0.999 117 S CB 1.409 64.653 63.200 0.075 0.000 0.973 117 S HN 0.393 nan 8.310 nan 0.000 0.544 118 R N -0.527 120.016 120.500 0.072 0.000 2.808 118 R HA 0.833 5.173 4.340 -0.001 0.000 0.272 118 R C -1.910 174.446 176.300 0.095 0.000 0.995 118 R CA -1.026 55.127 56.100 0.089 0.000 0.917 118 R CB 1.414 31.780 30.300 0.110 0.000 1.217 118 R HN 0.470 nan 8.270 nan 0.000 0.471 119 V N 2.401 122.370 119.914 0.090 0.000 2.914 119 V HA 0.616 4.736 4.120 -0.001 0.000 0.314 119 V C -0.525 175.564 176.094 -0.009 0.000 1.084 119 V CA -0.948 61.371 62.300 0.032 0.000 0.963 119 V CB 2.037 33.859 31.823 -0.002 0.000 1.025 119 V HN 0.839 nan 8.190 nan 0.000 0.432 120 M N 5.341 124.858 119.600 -0.139 0.000 2.322 120 M HA 0.663 5.143 4.480 -0.001 0.000 0.286 120 M C -1.876 174.217 176.300 -0.346 0.000 1.111 120 M CA -0.494 54.584 55.300 -0.372 0.000 0.941 120 M CB 1.969 34.183 32.600 -0.643 0.000 1.671 120 M HN 0.782 nan 8.290 nan 0.000 0.470 121 I N 1.189 121.561 120.570 -0.331 0.000 2.846 121 I HA 0.788 4.958 4.170 -0.001 0.000 0.307 121 I C -1.032 174.984 176.117 -0.169 0.000 1.053 121 I CA -0.449 60.704 61.300 -0.244 0.000 1.050 121 I CB 2.399 40.321 38.000 -0.130 0.000 1.239 121 I HN 0.965 nan 8.210 nan 0.000 0.439 122 H N 1.619 120.634 119.070 -0.091 0.000 2.865 122 H HA 0.361 4.917 4.556 -0.001 0.000 0.265 122 H C -1.852 173.444 175.328 -0.053 0.000 1.477 122 H CA -1.202 54.798 56.048 -0.080 0.000 1.157 122 H CB 1.024 30.726 29.762 -0.100 0.000 1.858 122 H HN 0.782 nan 8.280 nan 0.000 0.594 123 Q N 0.330 120.171 119.800 0.068 0.000 2.180 123 Q HA 0.574 4.914 4.340 -0.001 0.000 0.241 123 Q C -2.753 173.177 176.000 -0.115 0.000 0.970 123 Q CA -1.986 53.808 55.803 -0.016 0.000 0.919 123 Q CB 1.175 29.884 28.738 -0.048 0.000 1.222 123 Q HN 0.300 nan 8.270 nan 0.000 0.482 124 P HA 0.074 nan 4.420 nan 0.000 0.268 124 P C -1.161 176.066 177.300 -0.122 0.000 1.208 124 P CA 0.119 63.167 63.100 -0.087 0.000 0.777 124 P CB 0.422 32.081 31.700 -0.069 0.000 0.875 125 L N 1.261 122.423 121.223 -0.102 0.000 2.381 125 L HA 0.855 5.194 4.340 -0.001 0.000 0.268 125 L C 0.678 177.522 176.870 -0.043 0.000 0.997 125 L CA -0.192 54.595 54.840 -0.089 0.000 0.818 125 L CB 2.325 44.323 42.059 -0.102 0.000 1.310 125 L HN 0.556 nan 8.230 nan 0.000 0.416 126 G N 0.327 109.112 108.800 -0.026 0.000 2.634 126 G HA2 0.773 4.733 3.960 -0.001 0.000 0.309 126 G HA3 0.773 4.733 3.960 -0.001 0.000 0.309 126 G C -1.421 173.487 174.900 0.013 0.000 1.299 126 G CA -0.210 44.891 45.100 0.000 0.000 0.798 126 G HN 0.870 nan 8.290 nan 0.000 0.490 127 G N -1.803 107.021 108.800 0.040 0.000 2.498 127 G HA2 0.610 4.570 3.960 -0.001 0.000 0.301 127 G HA3 0.610 4.570 3.960 -0.001 0.000 0.301 127 G C -2.258 172.702 174.900 0.100 0.000 1.577 127 G CA -0.316 44.814 45.100 0.049 0.000 0.868 127 G HN 1.330 nan 8.290 nan 0.000 0.599 128 Y N 0.541 120.801 120.300 -0.066 0.000 2.655 128 Y HA 0.819 5.368 4.550 -0.001 0.000 0.336 128 Y C -1.202 174.647 175.900 -0.085 0.000 1.154 128 Y CA -0.895 57.136 58.100 -0.114 0.000 1.055 128 Y CB 2.510 40.872 38.460 -0.165 0.000 1.295 128 Y HN 0.608 nan 8.280 nan 0.000 0.465 129 Q N 2.011 121.231 119.800 -0.966 0.000 2.281 129 Q HA 0.607 4.947 4.340 -0.001 0.000 0.263 129 Q C -1.078 174.446 176.000 -0.794 0.000 0.989 129 Q CA 0.094 55.544 55.803 -0.590 0.000 0.852 129 Q CB 1.960 30.483 28.738 -0.357 0.000 1.337 129 Q HN 1.166 nan 8.270 nan 0.000 0.418 130 G N 2.125 110.738 108.800 -0.313 0.000 2.367 130 G HA2 0.064 4.023 3.960 -0.001 0.000 0.272 130 G HA3 0.064 4.023 3.960 -0.001 0.000 0.272 130 G C -1.377 173.547 174.900 0.041 0.000 1.271 130 G CA -0.788 44.240 45.100 -0.120 0.000 0.893 130 G HN 0.451 nan 8.290 nan 0.000 0.485 131 Q N -0.064 119.791 119.800 0.091 0.000 2.394 131 Q HA 0.470 4.810 4.340 -0.001 0.000 0.248 131 Q C 1.658 177.719 176.000 0.102 0.000 0.992 131 Q CA 0.130 55.979 55.803 0.078 0.000 0.888 131 Q CB 1.523 30.301 28.738 0.067 0.000 1.257 131 Q HN 0.869 nan 8.270 nan 0.000 0.462 132 A N 2.042 124.902 122.820 0.067 0.000 1.917 132 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 132 A C 2.036 179.656 177.584 0.061 0.000 1.182 132 A CA 2.395 54.468 52.037 0.061 0.000 0.633 132 A CB -0.872 18.150 19.000 0.037 0.000 0.819 132 A HN 0.854 nan 8.150 nan 0.000 0.448 133 T N 0.194 114.779 114.554 0.052 0.000 2.720 133 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 133 T C 1.444 176.172 174.700 0.047 0.000 1.037 133 T CA 1.586 63.709 62.100 0.039 0.000 1.144 133 T CB -0.394 68.493 68.868 0.032 0.000 0.864 133 T HN 0.519 nan 8.240 nan 0.000 0.444 134 D N 0.717 121.174 120.400 0.095 0.000 2.183 134 D HA 0.079 4.719 4.640 -0.001 0.000 0.203 134 D C 2.114 178.449 176.300 0.058 0.000 0.969 134 D CA 0.531 54.600 54.000 0.115 0.000 0.842 134 D CB -0.241 40.705 40.800 0.243 0.000 0.957 134 D HN 0.363 nan 8.370 nan 0.000 0.484 135 I N 1.208 121.863 120.570 0.142 0.000 2.286 135 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 135 I C 2.522 178.656 176.117 0.028 0.000 1.115 135 I CA 0.985 62.358 61.300 0.122 0.000 1.392 135 I CB -0.097 38.002 38.000 0.165 0.000 1.065 135 I HN -0.040 nan 8.210 nan 0.000 0.418 136 E N 1.477 121.688 120.200 0.018 0.000 2.051 136 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 136 E C 2.302 178.872 176.600 -0.050 0.000 0.991 136 E CA 1.449 57.843 56.400 -0.009 0.000 0.799 136 E CB -0.086 29.610 29.700 -0.006 0.000 0.748 136 E HN 0.484 nan 8.360 nan 0.000 0.449 137 I N 0.640 121.163 120.570 -0.078 0.000 2.163 137 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 137 I C 2.556 178.513 176.117 -0.266 0.000 1.085 137 I CA 1.258 62.459 61.300 -0.166 0.000 1.347 137 I CB -0.389 37.495 38.000 -0.194 0.000 1.044 137 I HN 0.209 nan 8.210 nan 0.000 0.408 138 H N 0.127 119.040 119.070 -0.262 0.000 2.395 138 H HA 0.019 4.574 4.556 -0.001 0.000 0.299 138 H C 2.336 177.568 175.328 -0.161 0.000 1.070 138 H CA 1.328 57.207 56.048 -0.282 0.000 1.356 138 H CB 0.053 29.475 29.762 -0.566 0.000 1.401 138 H HN 0.357 nan 8.280 nan 0.000 0.524 139 A N 1.459 124.267 122.820 -0.021 0.000 1.902 139 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 139 A C 2.470 180.031 177.584 -0.037 0.000 1.181 139 A CA 1.089 53.118 52.037 -0.013 0.000 0.623 139 A CB -0.362 18.637 19.000 -0.002 0.000 0.818 139 A HN 0.288 nan 8.150 nan 0.000 0.443 140 R N -0.865 119.600 120.500 -0.059 0.000 2.081 140 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 140 R C 2.254 178.510 176.300 -0.073 0.000 1.131 140 R CA 1.557 57.620 56.100 -0.063 0.000 0.960 140 R CB -0.223 30.035 30.300 -0.071 0.000 0.856 140 R HN 0.647 nan 8.270 nan 0.000 0.436 141 E N 1.311 121.449 120.200 -0.103 0.000 2.072 141 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 141 E C 1.724 178.283 176.600 -0.069 0.000 0.985 141 E CA 1.011 57.350 56.400 -0.103 0.000 0.801 141 E CB -0.213 29.394 29.700 -0.154 0.000 0.750 141 E HN 0.289 nan 8.360 nan 0.000 0.452 142 I N -0.053 120.487 120.570 -0.051 0.000 2.493 142 I HA -0.178 3.992 4.170 -0.001 0.000 0.254 142 I C 1.751 177.842 176.117 -0.042 0.000 1.160 142 I CA 0.707 61.984 61.300 -0.039 0.000 1.445 142 I CB 0.086 38.073 38.000 -0.021 0.000 1.086 142 I HN 0.214 nan 8.210 nan 0.000 0.433 143 L N 0.292 121.491 121.223 -0.040 0.000 2.156 143 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 143 L C 2.381 179.228 176.870 -0.038 0.000 1.095 143 L CA 1.133 55.952 54.840 -0.035 0.000 0.770 143 L CB -0.381 41.660 42.059 -0.030 0.000 0.914 143 L HN 0.159 nan 8.230 nan 0.000 0.439 144 K N -0.584 119.789 120.400 -0.044 0.000 2.103 144 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 144 K C 2.023 178.594 176.600 -0.049 0.000 1.052 144 K CA 0.821 57.081 56.287 -0.044 0.000 0.945 144 K CB -0.074 32.397 32.500 -0.048 0.000 0.722 144 K HN 0.061 nan 8.250 nan 0.000 0.443 145 V N 2.116 121.995 119.914 -0.058 0.000 2.343 145 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 145 V C 2.366 178.414 176.094 -0.077 0.000 1.051 145 V CA 1.702 63.958 62.300 -0.074 0.000 1.036 145 V CB -0.374 31.401 31.823 -0.079 0.000 0.654 145 V HN 0.332 nan 8.190 nan 0.000 0.451 146 K N 0.257 120.621 120.400 -0.060 0.000 2.057 146 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 146 K C 2.148 178.728 176.600 -0.034 0.000 1.049 146 K CA 1.738 57.996 56.287 -0.049 0.000 0.931 146 K CB -0.598 31.879 32.500 -0.037 0.000 0.714 146 K HN 0.481 nan 8.250 nan 0.000 0.440 147 G N 1.111 109.894 108.800 -0.029 0.000 2.418 147 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 147 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 147 G C 1.604 176.497 174.900 -0.012 0.000 1.158 147 G CA 0.902 45.993 45.100 -0.016 0.000 0.771 147 G HN 0.271 nan 8.290 nan 0.000 0.545 148 R N 0.110 120.594 120.500 -0.027 0.000 2.081 148 R HA 0.037 4.377 4.340 -0.001 0.000 0.235 148 R C 2.519 178.810 176.300 -0.015 0.000 1.131 148 R CA 1.381 57.468 56.100 -0.023 0.000 0.960 148 R CB -0.516 29.758 30.300 -0.044 0.000 0.856 148 R HN 0.262 nan 8.270 nan 0.000 0.436 149 M N 0.800 120.366 119.600 -0.058 0.000 2.213 149 M HA -0.072 4.408 4.480 -0.001 0.000 0.263 149 M C 1.455 177.804 176.300 0.083 0.000 1.062 149 M CA 1.349 56.616 55.300 -0.055 0.000 1.105 149 M CB -1.151 31.330 32.600 -0.198 0.000 1.385 149 M HN 0.153 nan 8.290 nan 0.000 0.417 150 N N 0.528 119.257 118.700 0.050 0.000 2.188 150 N HA -0.160 4.580 4.740 -0.001 0.000 0.184 150 N C 1.688 177.248 175.510 0.083 0.000 1.018 150 N CA 1.121 54.215 53.050 0.074 0.000 0.858 150 N CB -0.291 38.223 38.487 0.045 0.000 0.989 150 N HN 0.540 nan 8.380 nan 0.000 0.426 151 E N 0.820 121.058 120.200 0.063 0.000 2.110 151 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 151 E C 1.848 178.501 176.600 0.088 0.000 0.988 151 E CA 0.656 57.091 56.400 0.057 0.000 0.804 151 E CB 0.008 29.730 29.700 0.037 0.000 0.745 151 E HN 0.273 nan 8.360 nan 0.000 0.458 152 L N 0.080 121.389 121.223 0.142 0.000 2.156 152 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 152 L C 2.613 179.630 176.870 0.245 0.000 1.095 152 L CA 0.414 55.382 54.840 0.213 0.000 0.770 152 L CB -0.270 41.945 42.059 0.260 0.000 0.914 152 L HN 0.283 nan 8.230 nan 0.000 0.439 153 M N -0.379 119.357 119.600 0.227 0.000 2.175 153 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 153 M C 2.555 178.929 176.300 0.123 0.000 1.063 153 M CA 1.697 57.103 55.300 0.177 0.000 1.119 153 M CB -1.053 31.669 32.600 0.203 0.000 1.377 153 M HN 0.287 nan 8.290 nan 0.000 0.415 154 A N 0.342 123.215 122.820 0.089 0.000 1.873 154 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 154 A C 2.167 179.752 177.584 0.001 0.000 1.186 154 A CA 1.339 53.395 52.037 0.032 0.000 0.616 154 A CB -0.930 18.083 19.000 0.022 0.000 0.823 154 A HN 0.420 nan 8.150 nan 0.000 0.442 155 L N -0.498 120.723 121.223 -0.003 0.000 2.012 155 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 155 L C 2.152 178.922 176.870 -0.168 0.000 1.073 155 L CA 2.660 57.443 54.840 -0.095 0.000 0.748 155 L CB -1.009 40.971 42.059 -0.131 0.000 0.891 155 L HN 0.545 nan 8.230 nan 0.000 0.431 156 H N -1.612 117.444 119.070 -0.025 0.000 2.470 156 H HA 0.005 4.560 4.556 -0.001 0.000 0.289 156 H C 2.012 177.309 175.328 -0.051 0.000 1.033 156 H CA 1.536 57.556 56.048 -0.047 0.000 1.331 156 H CB -0.044 29.671 29.762 -0.078 0.000 1.414 156 H HN 0.569 nan 8.280 nan 0.000 0.545 157 T N -4.421 110.166 114.554 0.055 0.000 3.044 157 T HA 0.204 4.554 4.350 -0.001 0.000 0.255 157 T C 1.958 176.616 174.700 -0.071 0.000 1.073 157 T CA 0.560 62.657 62.100 -0.004 0.000 1.125 157 T CB 0.161 69.018 68.868 -0.018 0.000 0.908 157 T HN 0.459 nan 8.240 nan 0.000 0.480 158 G N 0.988 109.746 108.800 -0.070 0.000 2.176 158 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 158 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 158 G C 0.011 174.847 174.900 -0.107 0.000 0.979 158 G CA -0.028 45.022 45.100 -0.084 0.000 0.641 158 G HN 0.625 nan 8.290 nan 0.000 0.530 159 Q N 0.791 120.508 119.800 -0.138 0.000 2.317 159 Q HA 0.540 4.880 4.340 -0.001 0.000 0.229 159 Q C 0.996 176.947 176.000 -0.082 0.000 0.984 159 Q CA 0.418 56.124 55.803 -0.161 0.000 0.911 159 Q CB 1.337 29.918 28.738 -0.261 0.000 1.217 159 Q HN 0.781 nan 8.270 nan 0.000 0.501 160 S N -0.024 115.638 115.700 -0.064 0.000 2.592 160 S HA 0.091 4.561 4.470 -0.001 0.000 0.271 160 S C 1.073 175.666 174.600 -0.011 0.000 1.326 160 S CA -0.652 57.529 58.200 -0.032 0.000 1.024 160 S CB 0.632 63.817 63.200 -0.025 0.000 0.921 160 S HN 0.603 nan 8.310 nan 0.000 0.527 161 L N 1.277 122.499 121.223 -0.001 0.000 2.042 161 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 161 L C 2.210 179.091 176.870 0.019 0.000 1.076 161 L CA 2.017 56.865 54.840 0.014 0.000 0.749 161 L CB -1.064 41.002 42.059 0.011 0.000 0.893 161 L HN 0.823 nan 8.230 nan 0.000 0.432 162 E N -0.855 119.353 120.200 0.012 0.000 2.153 162 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 162 E C 2.131 178.747 176.600 0.026 0.000 0.988 162 E CA 1.205 57.614 56.400 0.016 0.000 0.811 162 E CB -0.276 29.430 29.700 0.009 0.000 0.746 162 E HN 0.550 nan 8.360 nan 0.000 0.466 163 Q N 0.078 119.892 119.800 0.024 0.000 2.123 163 Q HA -0.048 4.292 4.340 -0.001 0.000 0.199 163 Q C 1.800 177.852 176.000 0.088 0.000 0.966 163 Q CA 1.002 56.831 55.803 0.043 0.000 0.845 163 Q CB -0.036 28.706 28.738 0.008 0.000 0.907 163 Q HN 0.207 nan 8.270 nan 0.000 0.439 164 I N 0.833 121.453 120.570 0.083 0.000 2.252 164 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 164 I C 1.910 178.083 176.117 0.093 0.000 1.102 164 I CA 1.507 62.880 61.300 0.123 0.000 1.385 164 I CB -1.091 36.971 38.000 0.104 0.000 1.064 164 I HN 0.388 nan 8.210 nan 0.000 0.414 165 E N 0.303 120.540 120.200 0.062 0.000 2.077 165 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 165 E C 2.324 178.950 176.600 0.043 0.000 0.989 165 E CA 1.027 57.454 56.400 0.044 0.000 0.800 165 E CB -0.189 29.529 29.700 0.030 0.000 0.746 165 E HN 0.364 nan 8.360 nan 0.000 0.452 166 R N 0.918 121.447 120.500 0.049 0.000 2.073 166 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 166 R C 1.483 177.813 176.300 0.051 0.000 1.134 166 R CA 1.772 57.900 56.100 0.046 0.000 0.952 166 R CB 0.059 30.388 30.300 0.049 0.000 0.850 166 R HN 0.095 nan 8.270 nan 0.000 0.433 167 D N -0.809 119.636 120.400 0.074 0.000 2.347 167 D HA -0.067 4.573 4.640 -0.001 0.000 0.215 167 D C 1.206 177.523 176.300 0.029 0.000 0.976 167 D CA 1.424 55.460 54.000 0.060 0.000 0.884 167 D CB 0.364 41.226 40.800 0.103 0.000 0.915 167 D HN 0.446 nan 8.370 nan 0.000 0.526 168 T N -2.597 111.982 114.554 0.041 0.000 3.054 168 T HA 0.115 4.465 4.350 -0.001 0.000 0.255 168 T C 1.420 176.137 174.700 0.029 0.000 1.035 168 T CA -0.254 61.869 62.100 0.037 0.000 0.941 168 T CB 0.630 69.531 68.868 0.055 0.000 1.026 168 T HN -0.189 nan 8.240 nan 0.000 0.533 169 E N 1.715 121.927 120.200 0.020 0.000 2.110 169 E HA 0.067 4.417 4.350 -0.001 0.000 0.193 169 E C 0.837 177.436 176.600 -0.002 0.000 0.988 169 E CA 0.875 57.279 56.400 0.006 0.000 0.804 169 E CB 0.211 29.916 29.700 0.008 0.000 0.745 169 E HN 0.608 nan 8.360 nan 0.000 0.458 170 R N 0.476 120.980 120.500 0.007 0.000 2.867 170 R HA 0.207 4.547 4.340 -0.001 0.000 0.268 170 R C -0.755 175.551 176.300 0.010 0.000 1.014 170 R CA -0.897 55.206 56.100 0.005 0.000 0.946 170 R CB 1.094 31.400 30.300 0.011 0.000 1.208 170 R HN -0.094 nan 8.270 nan 0.000 0.477 171 D N 1.560 121.966 120.400 0.010 0.000 2.525 171 D HA -0.036 4.604 4.640 -0.001 0.000 0.235 171 D C -0.122 176.104 176.300 -0.122 0.000 1.137 171 D CA 0.836 54.801 54.000 -0.058 0.000 0.868 171 D CB 0.571 41.319 40.800 -0.087 0.000 1.180 171 D HN 0.140 nan 8.370 nan 0.000 0.465 172 R N 2.408 122.765 120.500 -0.238 0.000 2.502 172 R HA 0.325 4.665 4.340 -0.001 0.000 0.298 172 R C -1.773 174.359 176.300 -0.280 0.000 1.018 172 R CA -0.564 55.431 56.100 -0.174 0.000 0.899 172 R CB 0.024 30.249 30.300 -0.125 0.000 1.181 172 R HN 0.130 nan 8.270 nan 0.000 0.444 173 F N 4.671 124.590 119.950 -0.052 0.000 2.385 173 F HA 0.525 5.052 4.527 -0.001 0.000 0.336 173 F C -0.203 175.555 175.800 -0.071 0.000 1.100 173 F CA -0.495 57.472 58.000 -0.055 0.000 1.116 173 F CB 1.141 40.123 39.000 -0.030 0.000 1.166 173 F HN 0.268 nan 8.300 nan 0.000 0.511 174 L N 2.252 123.549 121.223 0.123 0.000 2.409 174 L HA 0.413 4.753 4.340 -0.001 0.000 0.272 174 L C -0.029 176.879 176.870 0.063 0.000 0.980 174 L CA -0.524 54.340 54.840 0.040 0.000 0.826 174 L CB 1.973 44.000 42.059 -0.054 0.000 1.268 174 L HN 0.667 nan 8.230 nan 0.000 0.407 175 S N 1.448 117.179 115.700 0.051 0.000 2.617 175 S HA 0.514 4.984 4.470 -0.001 0.000 0.259 175 S C 1.394 176.019 174.600 0.042 0.000 1.301 175 S CA -0.008 58.218 58.200 0.044 0.000 0.984 175 S CB 1.152 64.371 63.200 0.032 0.000 0.954 175 S HN 0.721 nan 8.310 nan 0.000 0.572 176 A N 0.985 123.830 122.820 0.042 0.000 1.883 176 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 176 A C -0.356 177.255 177.584 0.045 0.000 1.186 176 A CA 1.631 53.695 52.037 0.046 0.000 0.624 176 A CB -2.219 16.808 19.000 0.046 0.000 0.822 176 A HN 0.741 nan 8.150 nan 0.000 0.444 177 P HA -0.091 nan 4.420 nan 0.000 0.219 177 P C 1.064 178.394 177.300 0.050 0.000 1.150 177 P CA 1.274 64.399 63.100 0.041 0.000 0.814 177 P CB -0.029 31.692 31.700 0.034 0.000 0.787 178 E N -0.412 119.818 120.200 0.050 0.000 2.152 178 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 178 E C 2.037 178.686 176.600 0.082 0.000 0.983 178 E CA 0.963 57.400 56.400 0.062 0.000 0.818 178 E CB -0.455 29.270 29.700 0.042 0.000 0.758 178 E HN 0.156 nan 8.360 nan 0.000 0.467 179 A N 0.882 123.738 122.820 0.062 0.000 1.930 179 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 179 A C 2.440 180.080 177.584 0.093 0.000 1.175 179 A CA 0.852 52.932 52.037 0.073 0.000 0.627 179 A CB -0.419 18.607 19.000 0.044 0.000 0.815 179 A HN 0.096 nan 8.150 nan 0.000 0.443 180 V N 0.125 120.079 119.914 0.066 0.000 2.307 180 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 180 V C 2.538 178.666 176.094 0.058 0.000 1.045 180 V CA 2.238 64.566 62.300 0.047 0.000 1.024 180 V CB -0.688 31.157 31.823 0.036 0.000 0.651 180 V HN 0.810 nan 8.190 nan 0.000 0.449 181 E N -0.709 119.535 120.200 0.074 0.000 2.118 181 E HA -0.294 4.056 4.350 -0.001 0.000 0.195 181 E C 2.107 178.764 176.600 0.095 0.000 0.992 181 E CA 1.677 58.121 56.400 0.073 0.000 0.804 181 E CB -0.225 29.522 29.700 0.077 0.000 0.741 181 E HN 0.709 nan 8.360 nan 0.000 0.458 182 Y N -0.406 119.896 120.300 0.004 0.000 2.457 182 Y HA 0.083 4.632 4.550 -0.001 0.000 0.292 182 Y C 1.426 177.324 175.900 -0.002 0.000 1.125 182 Y CA 1.519 59.621 58.100 0.004 0.000 1.254 182 Y CB 0.513 38.978 38.460 0.008 0.000 1.012 182 Y HN 0.243 nan 8.280 nan 0.000 0.555 183 G N -0.534 108.311 108.800 0.075 0.000 2.159 183 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.227 183 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.227 183 G C 0.973 175.908 174.900 0.058 0.000 0.986 183 G CA 0.363 45.470 45.100 0.011 0.000 0.651 183 G HN 0.399 nan 8.290 nan 0.000 0.523 184 L N -0.206 121.098 121.223 0.136 0.000 2.056 184 L HA 0.203 4.543 4.340 -0.001 0.000 0.207 184 L C 1.687 178.565 176.870 0.013 0.000 1.078 184 L CA 1.885 56.783 54.840 0.096 0.000 0.749 184 L CB -0.272 41.851 42.059 0.107 0.000 0.901 184 L HN 0.524 nan 8.230 nan 0.000 0.433 185 V N -5.950 113.963 119.914 -0.001 0.000 3.102 185 V HA 0.364 4.484 4.120 -0.001 0.000 0.312 185 V C 0.030 176.069 176.094 -0.092 0.000 1.135 185 V CA -0.878 61.383 62.300 -0.064 0.000 1.022 185 V CB 1.868 33.666 31.823 -0.042 0.000 1.056 185 V HN -0.051 nan 8.190 nan 0.000 0.436 186 D N 0.467 120.748 120.400 -0.198 0.000 2.240 186 D HA 0.208 4.848 4.640 -0.001 0.000 0.206 186 D C 0.818 177.040 176.300 -0.130 0.000 0.963 186 D CA 1.366 55.250 54.000 -0.194 0.000 0.863 186 D CB 1.134 41.754 40.800 -0.301 0.000 0.973 186 D HN 0.621 nan 8.370 nan 0.000 0.501 187 S N -1.258 114.373 115.700 -0.115 0.000 2.683 187 S HA 0.486 4.956 4.470 -0.001 0.000 0.269 187 S C -1.908 172.795 174.600 0.172 0.000 1.165 187 S CA -0.713 57.520 58.200 0.055 0.000 0.840 187 S CB 0.770 64.050 63.200 0.134 0.000 1.169 187 S HN -0.070 nan 8.310 nan 0.000 0.490 188 I N 2.103 122.779 120.570 0.178 0.000 2.433 188 I HA 0.452 4.621 4.170 -0.001 0.000 0.292 188 I C -0.842 175.360 176.117 0.141 0.000 1.001 188 I CA -0.650 60.744 61.300 0.156 0.000 1.119 188 I CB 1.635 39.684 38.000 0.080 0.000 1.289 188 I HN 0.432 nan 8.210 nan 0.000 0.438 189 L N 5.999 127.280 121.223 0.096 0.000 2.257 189 L HA 0.345 4.685 4.340 -0.001 0.000 0.290 189 L C 0.640 177.489 176.870 -0.035 0.000 1.044 189 L CA 0.071 54.902 54.840 -0.015 0.000 0.810 189 L CB 1.367 43.354 42.059 -0.120 0.000 1.193 189 L HN 0.735 nan 8.230 nan 0.000 0.425 190 T N 0.054 114.568 114.554 -0.066 0.000 3.087 190 T HA 0.147 4.496 4.350 -0.001 0.000 0.237 190 T C 0.102 174.638 174.700 -0.272 0.000 0.990 190 T CA 0.432 62.419 62.100 -0.187 0.000 1.160 190 T CB 0.181 68.912 68.868 -0.227 0.000 0.923 190 T HN 0.487 nan 8.240 nan 0.000 0.442 191 H N 0.466 119.534 119.070 -0.003 0.000 2.771 191 H HA 0.579 5.135 4.556 -0.001 0.000 0.361 191 H C -0.656 174.660 175.328 -0.019 0.000 1.108 191 H CA -1.200 54.843 56.048 -0.007 0.000 1.201 191 H CB 1.696 31.457 29.762 -0.001 0.000 1.681 191 H HN -0.071 nan 8.280 nan 0.000 0.534 192 R N 2.741 123.313 120.500 0.120 0.000 2.484 192 R HA 0.110 4.450 4.340 -0.001 0.000 0.293 192 R C -0.690 175.627 176.300 0.028 0.000 1.023 192 R CA 0.531 56.654 56.100 0.037 0.000 1.037 192 R CB -0.620 29.690 30.300 0.017 0.000 0.951 192 R HN 0.885 nan 8.270 nan 0.000 0.418 193 N N 0.000 118.707 118.700 0.011 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.055 53.050 0.008 0.000 0.885 193 N CB 0.000 38.489 38.487 0.003 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667