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 1n1c_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDINPARALV YQLLSSLFAR EVDEQRLKEL TSEAAQQFWE QLSLEANFTQ DATA SEQUENCE SVDKIRSTLN GIKDDEALLE LAADYCGLFL VGTXXSASPY ASLYLXXXXX DATA SEQUENCE XLLFGEQHQQ XSEFLHQSKL QVQSHFPEPA DHLAVXLAYX AHLCCHSENS DATA SEQUENCE VQLSFLQTCV NSWLAKFINH LTQCNKNGFY SAVATLTLAW VKQDIAQLEP DATA SEQUENCE AVAIISL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.098 176.094 0.007 0.000 1.182 4 V CA 0.000 62.303 62.300 0.006 0.000 1.235 4 V CB 0.000 31.827 31.823 0.006 0.000 1.184 5 D N 4.457 124.862 120.400 0.007 0.000 2.325 5 D HA 0.363 5.003 4.640 0.001 0.000 0.251 5 D C 1.080 177.387 176.300 0.012 0.000 1.196 5 D CA 0.194 54.200 54.000 0.009 0.000 0.866 5 D CB 1.122 41.926 40.800 0.007 0.000 1.101 5 D HN 0.663 nan 8.370 nan 0.000 0.476 6 I N 0.676 121.256 120.570 0.016 0.000 3.956 6 I HA 0.167 4.337 4.170 0.001 0.000 0.333 6 I C 0.974 177.107 176.117 0.027 0.000 1.302 6 I CA -0.356 60.957 61.300 0.022 0.000 1.122 6 I CB 0.033 38.048 38.000 0.026 0.000 1.013 6 I HN 0.042 nan 8.210 nan 0.000 0.405 7 N N 2.936 121.650 118.700 0.025 0.000 2.104 7 N HA -0.078 4.663 4.740 0.001 0.000 0.190 7 N C -0.652 174.875 175.510 0.029 0.000 1.024 7 N CA 1.658 54.726 53.050 0.030 0.000 0.853 7 N CB -1.512 36.986 38.487 0.018 0.000 1.008 7 N HN 0.403 nan 8.380 nan 0.000 0.424 8 P HA 0.046 nan 4.420 nan 0.000 0.221 8 P C 0.908 178.213 177.300 0.009 0.000 1.150 8 P CA 0.971 64.078 63.100 0.011 0.000 0.800 8 P CB 0.076 31.778 31.700 0.003 0.000 0.787 9 A N 0.647 123.474 122.820 0.013 0.000 1.897 9 A HA -0.134 4.186 4.320 0.001 0.000 0.215 9 A C 2.386 179.978 177.584 0.013 0.000 1.181 9 A CA 1.089 53.132 52.037 0.008 0.000 0.620 9 A CB -0.967 18.046 19.000 0.022 0.000 0.821 9 A HN 0.047 nan 8.150 nan 0.000 0.443 10 R N -0.376 120.147 120.500 0.038 0.000 2.081 10 R HA -0.071 4.270 4.340 0.001 0.000 0.235 10 R C 2.473 178.844 176.300 0.119 0.000 1.131 10 R CA 1.214 57.350 56.100 0.060 0.000 0.960 10 R CB -0.476 29.898 30.300 0.123 0.000 0.856 10 R HN 0.500 nan 8.270 nan 0.000 0.436 11 A N 1.247 124.136 122.820 0.115 0.000 1.908 11 A HA -0.148 4.172 4.320 0.001 0.000 0.218 11 A C 2.172 179.798 177.584 0.070 0.000 1.181 11 A CA 1.228 53.338 52.037 0.122 0.000 0.627 11 A CB -0.575 18.457 19.000 0.053 0.000 0.818 11 A HN 0.191 nan 8.150 nan 0.000 0.445 12 L N -0.597 120.625 121.223 -0.002 0.000 2.083 12 L HA -0.173 4.167 4.340 0.001 0.000 0.209 12 L C 2.502 179.300 176.870 -0.120 0.000 1.083 12 L CA 1.085 55.880 54.840 -0.075 0.000 0.752 12 L CB -0.475 41.510 42.059 -0.125 0.000 0.899 12 L HN 0.264 nan 8.230 nan 0.000 0.433 13 V N -1.453 118.391 119.914 -0.116 0.000 2.358 13 V HA -0.296 3.824 4.120 0.001 0.000 0.246 13 V C 2.125 178.131 176.094 -0.147 0.000 1.047 13 V CA 1.636 63.834 62.300 -0.169 0.000 1.035 13 V CB -0.641 31.081 31.823 -0.169 0.000 0.658 13 V HN 0.325 nan 8.190 nan 0.000 0.452 14 Y N 0.425 120.705 120.300 -0.032 0.000 2.224 14 Y HA -0.261 4.289 4.550 0.001 0.000 0.289 14 Y C 2.762 178.657 175.900 -0.009 0.000 1.146 14 Y CA 1.722 59.811 58.100 -0.017 0.000 1.182 14 Y CB -0.139 38.305 38.460 -0.027 0.000 0.983 14 Y HN 0.287 nan 8.280 nan 0.000 0.524 15 Q N -0.547 119.324 119.800 0.118 0.000 2.119 15 Q HA -0.193 4.147 4.340 0.001 0.000 0.201 15 Q C 2.203 178.218 176.000 0.025 0.000 0.972 15 Q CA 1.446 57.288 55.803 0.065 0.000 0.847 15 Q CB -0.273 28.480 28.738 0.025 0.000 0.903 15 Q HN 0.448 nan 8.270 nan 0.000 0.433 16 L N 0.455 121.655 121.223 -0.038 0.000 2.017 16 L HA -0.155 4.186 4.340 0.001 0.000 0.208 16 L C 1.872 178.752 176.870 0.016 0.000 1.073 16 L CA 1.649 56.449 54.840 -0.066 0.000 0.745 16 L CB -0.391 41.550 42.059 -0.198 0.000 0.894 16 L HN 0.175 nan 8.230 nan 0.000 0.432 17 L N -0.890 120.364 121.223 0.051 0.000 2.083 17 L HA -0.183 4.157 4.340 0.001 0.000 0.209 17 L C 2.755 179.757 176.870 0.221 0.000 1.083 17 L CA 1.401 56.320 54.840 0.132 0.000 0.752 17 L CB -0.906 41.247 42.059 0.157 0.000 0.899 17 L HN 0.462 nan 8.230 nan 0.000 0.433 18 S N 0.104 115.916 115.700 0.187 0.000 2.353 18 S HA -0.236 4.235 4.470 0.001 0.000 0.222 18 S C 2.341 177.030 174.600 0.148 0.000 1.035 18 S CA 1.939 60.252 58.200 0.188 0.000 1.025 18 S CB -0.338 62.942 63.200 0.133 0.000 0.902 18 S HN 0.604 nan 8.310 nan 0.000 0.440 19 S N 1.664 117.412 115.700 0.079 0.000 2.387 19 S HA -0.070 4.400 4.470 0.001 0.000 0.230 19 S C 1.931 176.539 174.600 0.012 0.000 1.035 19 S CA 1.531 59.753 58.200 0.036 0.000 1.014 19 S CB -1.012 62.192 63.200 0.006 0.000 0.836 19 S HN 0.581 nan 8.310 nan 0.000 0.466 20 L N -0.914 120.293 121.223 -0.026 0.000 2.275 20 L HA 0.074 4.414 4.340 0.001 0.000 0.215 20 L C 1.999 178.736 176.870 -0.222 0.000 1.119 20 L CA 1.187 55.938 54.840 -0.149 0.000 0.790 20 L CB -0.404 41.507 42.059 -0.247 0.000 0.919 20 L HN 0.311 nan 8.230 nan 0.000 0.443 21 F N -1.424 118.546 119.950 0.033 0.000 2.656 21 F HA 0.159 4.687 4.527 0.001 0.000 0.291 21 F C 2.386 178.200 175.800 0.023 0.000 1.122 21 F CA 0.428 58.387 58.000 -0.069 0.000 1.427 21 F CB -0.238 38.625 39.000 -0.229 0.000 1.125 21 F HN -0.071 nan 8.300 nan 0.000 0.583 22 A N 1.032 123.961 122.820 0.182 0.000 1.902 22 A HA -0.030 4.291 4.320 0.001 0.000 0.217 22 A C 1.042 178.694 177.584 0.114 0.000 1.181 22 A CA 1.209 53.319 52.037 0.122 0.000 0.623 22 A CB -0.307 18.734 19.000 0.068 0.000 0.818 22 A HN 0.409 nan 8.150 nan 0.000 0.443 23 R N -0.644 119.842 120.500 -0.022 0.000 2.690 23 R HA 0.374 4.715 4.340 0.001 0.000 0.269 23 R C -1.111 174.704 176.300 -0.807 0.000 1.037 23 R CA -0.472 55.429 56.100 -0.332 0.000 0.877 23 R CB 0.509 30.707 30.300 -0.170 0.000 1.255 23 R HN 0.339 nan 8.270 nan 0.000 0.467 24 E N 1.356 120.849 120.200 -1.177 0.000 2.436 24 E HA 0.162 4.512 4.350 0.001 0.000 0.262 24 E C -0.541 175.838 176.600 -0.369 0.000 1.063 24 E CA -0.731 55.142 56.400 -0.878 0.000 0.944 24 E CB 0.790 30.188 29.700 -0.503 0.000 0.950 24 E HN 0.279 nan 8.360 nan 0.000 0.444 25 V N 3.624 123.408 119.914 -0.217 0.000 2.508 25 V HA 0.059 4.180 4.120 0.001 0.000 0.281 25 V C 0.130 176.173 176.094 -0.086 0.000 1.041 25 V CA -0.123 62.108 62.300 -0.116 0.000 1.016 25 V CB 0.473 32.257 31.823 -0.065 0.000 0.984 25 V HN 0.837 nan 8.190 nan 0.000 0.478 26 D N 2.562 122.921 120.400 -0.069 0.000 2.442 26 D HA 0.192 4.833 4.640 0.001 0.000 0.254 26 D C 0.913 177.195 176.300 -0.030 0.000 1.069 26 D CA -0.847 53.125 54.000 -0.048 0.000 1.017 26 D CB 1.019 41.791 40.800 -0.047 0.000 1.172 26 D HN 0.467 nan 8.370 nan 0.000 0.561 27 E N -0.758 119.429 120.200 -0.022 0.000 2.070 27 E HA -0.364 3.986 4.350 0.001 0.000 0.197 27 E C 1.676 178.270 176.600 -0.010 0.000 1.004 27 E CA 1.765 58.157 56.400 -0.014 0.000 0.805 27 E CB 0.072 29.765 29.700 -0.011 0.000 0.744 27 E HN 0.433 nan 8.360 nan 0.000 0.451 28 Q N 0.638 120.430 119.800 -0.013 0.000 2.084 28 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 28 Q C 2.075 178.071 176.000 -0.007 0.000 0.978 28 Q CA 2.005 57.802 55.803 -0.009 0.000 0.844 28 Q CB -0.272 28.458 28.738 -0.013 0.000 0.898 28 Q HN 0.067 nan 8.270 nan 0.000 0.426 29 R N -0.294 120.199 120.500 -0.013 0.000 2.096 29 R HA -0.070 4.270 4.340 0.001 0.000 0.235 29 R C 2.013 178.318 176.300 0.009 0.000 1.127 29 R CA 1.232 57.327 56.100 -0.008 0.000 0.968 29 R CB -0.902 29.384 30.300 -0.023 0.000 0.861 29 R HN 0.430 nan 8.270 nan 0.000 0.440 30 L N 0.792 122.017 121.223 0.003 0.000 2.046 30 L HA -0.110 4.231 4.340 0.001 0.000 0.208 30 L C 1.706 178.594 176.870 0.029 0.000 1.077 30 L CA 1.899 56.746 54.840 0.013 0.000 0.747 30 L CB -0.366 41.692 42.059 -0.002 0.000 0.896 30 L HN 0.107 nan 8.230 nan 0.000 0.432 31 K N -0.141 120.271 120.400 0.020 0.000 2.026 31 K HA -0.198 4.122 4.320 0.001 0.000 0.208 31 K C 1.865 178.488 176.600 0.037 0.000 1.048 31 K CA 1.865 58.167 56.287 0.025 0.000 0.929 31 K CB -0.219 32.288 32.500 0.013 0.000 0.713 31 K HN 0.655 nan 8.250 nan 0.000 0.439 32 E N 0.853 121.070 120.200 0.029 0.000 2.274 32 E HA -0.133 4.217 4.350 0.001 0.000 0.194 32 E C 1.776 178.414 176.600 0.063 0.000 0.996 32 E CA 0.692 57.109 56.400 0.027 0.000 0.840 32 E CB -0.198 29.502 29.700 0.001 0.000 0.772 32 E HN 0.261 nan 8.360 nan 0.000 0.491 33 L N 1.338 122.625 121.223 0.108 0.000 2.509 33 L HA 0.052 4.393 4.340 0.001 0.000 0.222 33 L C 1.738 178.806 176.870 0.330 0.000 1.123 33 L CA 1.193 56.176 54.840 0.239 0.000 0.856 33 L CB 0.087 42.287 42.059 0.234 0.000 0.985 33 L HN 0.292 nan 8.230 nan 0.000 0.456 34 T N -4.912 109.752 114.554 0.183 0.000 3.145 34 T HA 0.135 4.486 4.350 0.001 0.000 0.281 34 T C 0.804 175.580 174.700 0.127 0.000 1.003 34 T CA -0.028 62.170 62.100 0.163 0.000 0.901 34 T CB 0.002 68.916 68.868 0.077 0.000 1.112 34 T HN 0.178 nan 8.240 nan 0.000 0.535 35 S N 0.902 116.667 115.700 0.109 0.000 2.580 35 S HA 0.156 4.626 4.470 0.001 0.000 0.261 35 S C 1.242 175.893 174.600 0.086 0.000 1.366 35 S CA -0.478 57.766 58.200 0.073 0.000 0.996 35 S CB 0.722 63.950 63.200 0.047 0.000 0.902 35 S HN 0.167 nan 8.310 nan 0.000 0.566 36 E N 0.804 121.041 120.200 0.061 0.000 2.153 36 E HA -0.109 4.241 4.350 0.001 0.000 0.194 36 E C 2.218 178.857 176.600 0.065 0.000 0.988 36 E CA 1.382 57.819 56.400 0.061 0.000 0.811 36 E CB -0.705 29.020 29.700 0.041 0.000 0.746 36 E HN 0.782 nan 8.360 nan 0.000 0.466 37 A N 0.806 123.656 122.820 0.050 0.000 1.929 37 A HA 0.017 4.337 4.320 0.001 0.000 0.216 37 A C 2.360 179.977 177.584 0.056 0.000 1.176 37 A CA 1.611 53.672 52.037 0.039 0.000 0.628 37 A CB -0.407 18.599 19.000 0.010 0.000 0.816 37 A HN 0.273 nan 8.150 nan 0.000 0.444 38 A N -0.986 121.875 122.820 0.069 0.000 1.969 38 A HA -0.131 4.190 4.320 0.001 0.000 0.218 38 A C 2.065 179.793 177.584 0.240 0.000 1.169 38 A CA 1.452 53.541 52.037 0.087 0.000 0.635 38 A CB -0.386 18.703 19.000 0.149 0.000 0.810 38 A HN 0.475 nan 8.150 nan 0.000 0.445 39 Q N -0.393 119.563 119.800 0.260 0.000 2.170 39 Q HA -0.211 4.129 4.340 0.001 0.000 0.203 39 Q C 2.075 178.200 176.000 0.208 0.000 0.976 39 Q CA 1.609 57.587 55.803 0.290 0.000 0.858 39 Q CB -0.400 28.440 28.738 0.170 0.000 0.907 39 Q HN 0.834 nan 8.270 nan 0.000 0.433 40 Q N -0.520 119.361 119.800 0.135 0.000 2.079 40 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 40 Q C 1.923 177.957 176.000 0.058 0.000 0.974 40 Q CA 1.022 56.875 55.803 0.084 0.000 0.840 40 Q CB -0.108 28.669 28.738 0.065 0.000 0.898 40 Q HN 0.315 nan 8.270 nan 0.000 0.430 41 F N -0.373 119.532 119.950 -0.075 0.000 2.069 41 F HA -0.242 4.286 4.527 0.001 0.000 0.298 41 F C 1.422 177.154 175.800 -0.114 0.000 1.113 41 F CA 1.761 59.655 58.000 -0.177 0.000 1.214 41 F CB -0.607 38.164 39.000 -0.382 0.000 0.978 41 F HN 0.135 nan 8.300 nan 0.000 0.474 42 W N 0.655 121.867 121.300 -0.147 0.000 2.335 42 W HA -0.190 4.471 4.660 0.001 0.000 0.311 42 W C 2.578 178.980 176.519 -0.195 0.000 1.213 42 W CA 1.131 58.354 57.345 -0.204 0.000 1.274 42 W CB -0.743 28.722 29.460 0.009 0.000 1.148 42 W HN 0.124 nan 8.180 nan 0.000 0.498 43 E N 0.797 121.069 120.200 0.120 0.000 2.058 43 E HA -0.295 4.056 4.350 0.001 0.000 0.194 43 E C 2.008 178.595 176.600 -0.021 0.000 0.997 43 E CA 1.944 58.375 56.400 0.050 0.000 0.801 43 E CB -0.530 29.199 29.700 0.048 0.000 0.746 43 E HN 0.111 nan 8.360 nan 0.000 0.450 44 Q N -0.381 119.367 119.800 -0.086 0.000 2.084 44 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 44 Q C 2.103 178.021 176.000 -0.138 0.000 0.978 44 Q CA 1.373 57.109 55.803 -0.110 0.000 0.844 44 Q CB -0.509 28.151 28.738 -0.129 0.000 0.898 44 Q HN 0.421 nan 8.270 nan 0.000 0.426 45 L N -0.023 121.037 121.223 -0.271 0.000 2.093 45 L HA -0.115 4.225 4.340 0.001 0.000 0.208 45 L C 2.040 178.948 176.870 0.064 0.000 1.085 45 L CA 2.101 56.843 54.840 -0.163 0.000 0.755 45 L CB -0.784 41.024 42.059 -0.418 0.000 0.904 45 L HN 0.347 nan 8.230 nan 0.000 0.435 46 S N -1.328 114.397 115.700 0.043 0.000 2.474 46 S HA -0.137 4.334 4.470 0.001 0.000 0.235 46 S C 1.878 176.498 174.600 0.033 0.000 0.997 46 S CA 1.030 59.276 58.200 0.076 0.000 0.949 46 S CB -0.842 62.393 63.200 0.059 0.000 0.766 46 S HN 0.519 nan 8.310 nan 0.000 0.517 47 L N 0.728 121.951 121.223 -0.001 0.000 2.465 47 L HA 0.149 4.490 4.340 0.001 0.000 0.224 47 L C 0.635 177.467 176.870 -0.064 0.000 1.145 47 L CA 0.441 55.265 54.840 -0.027 0.000 0.834 47 L CB -0.330 41.710 42.059 -0.032 0.000 0.944 47 L HN 0.251 nan 8.230 nan 0.000 0.451 48 E N 0.569 120.716 120.200 -0.089 0.000 2.257 48 E HA 0.101 4.452 4.350 0.001 0.000 0.278 48 E C 0.942 177.395 176.600 -0.246 0.000 1.049 48 E CA 0.331 56.578 56.400 -0.256 0.000 0.876 48 E CB 1.580 30.951 29.700 -0.548 0.000 1.035 48 E HN 0.112 nan 8.360 nan 0.000 0.419 49 A N 5.038 127.733 122.820 -0.208 0.000 1.917 49 A HA -0.268 4.053 4.320 0.001 0.000 0.219 49 A C 1.627 179.128 177.584 -0.140 0.000 1.182 49 A CA 1.479 53.434 52.037 -0.137 0.000 0.633 49 A CB -0.237 18.698 19.000 -0.109 0.000 0.819 49 A HN 0.537 nan 8.150 nan 0.000 0.448 50 N N -0.845 117.696 118.700 -0.266 0.000 2.364 50 N HA -0.078 4.662 4.740 0.001 0.000 0.183 50 N C 1.278 176.842 175.510 0.091 0.000 1.022 50 N CA 1.374 54.326 53.050 -0.162 0.000 0.883 50 N CB -0.411 37.920 38.487 -0.260 0.000 0.965 50 N HN 0.737 nan 8.380 nan 0.000 0.438 51 F N 0.419 120.370 119.950 0.002 0.000 2.656 51 F HA 0.108 4.635 4.527 0.001 0.000 0.291 51 F C 2.191 177.996 175.800 0.009 0.000 1.122 51 F CA -0.247 57.759 58.000 0.010 0.000 1.427 51 F CB -0.277 38.727 39.000 0.007 0.000 1.125 51 F HN -0.109 nan 8.300 nan 0.000 0.583 52 T N 0.502 115.146 114.554 0.150 0.000 2.564 52 T HA -0.419 3.931 4.350 0.001 0.000 0.264 52 T C 1.823 176.562 174.700 0.065 0.000 1.100 52 T CA 2.259 64.408 62.100 0.082 0.000 1.171 52 T CB -0.641 68.246 68.868 0.031 0.000 0.863 52 T HN 0.324 nan 8.240 nan 0.000 0.430 53 Q N 0.642 120.477 119.800 0.057 0.000 2.061 53 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 53 Q C 2.522 178.541 176.000 0.032 0.000 0.984 53 Q CA 2.180 58.004 55.803 0.036 0.000 0.846 53 Q CB -0.199 28.559 28.738 0.033 0.000 0.902 53 Q HN 0.724 nan 8.270 nan 0.000 0.421 54 S N -0.860 114.872 115.700 0.054 0.000 2.383 54 S HA -0.096 4.375 4.470 0.001 0.000 0.227 54 S C 2.002 176.606 174.600 0.007 0.000 1.026 54 S CA 1.139 59.360 58.200 0.034 0.000 0.981 54 S CB -0.639 62.593 63.200 0.054 0.000 0.818 54 S HN 0.252 nan 8.310 nan 0.000 0.472 55 V N 3.093 123.033 119.914 0.043 0.000 2.295 55 V HA -0.182 3.938 4.120 0.001 0.000 0.246 55 V C 2.395 178.445 176.094 -0.073 0.000 1.049 55 V CA 2.237 64.552 62.300 0.024 0.000 1.024 55 V CB -0.863 31.035 31.823 0.126 0.000 0.648 55 V HN 0.427 nan 8.190 nan 0.000 0.447 56 D N -0.313 120.066 120.400 -0.036 0.000 2.218 56 D HA -0.153 4.487 4.640 0.001 0.000 0.204 56 D C 2.154 178.400 176.300 -0.091 0.000 0.976 56 D CA 1.107 55.070 54.000 -0.062 0.000 0.853 56 D CB -0.103 40.680 40.800 -0.027 0.000 0.939 56 D HN 0.352 nan 8.370 nan 0.000 0.481 57 K N 0.700 121.053 120.400 -0.078 0.000 2.116 57 K HA -0.036 4.284 4.320 0.001 0.000 0.203 57 K C 1.806 178.325 176.600 -0.136 0.000 1.052 57 K CA 0.516 56.754 56.287 -0.082 0.000 0.952 57 K CB -0.187 32.284 32.500 -0.048 0.000 0.729 57 K HN -0.059 nan 8.250 nan 0.000 0.446 58 I N 2.148 122.604 120.570 -0.190 0.000 2.113 58 I HA -0.247 3.923 4.170 0.001 0.000 0.238 58 I C 2.300 178.158 176.117 -0.431 0.000 1.070 58 I CA 1.816 62.931 61.300 -0.309 0.000 1.332 58 I CB -1.336 36.409 38.000 -0.424 0.000 1.044 58 I HN 0.332 nan 8.210 nan 0.000 0.402 59 R N 1.258 121.445 120.500 -0.522 0.000 2.115 59 R HA -0.049 4.291 4.340 0.001 0.000 0.226 59 R C 2.254 178.392 176.300 -0.269 0.000 1.100 59 R CA 1.448 57.233 56.100 -0.525 0.000 0.980 59 R CB -0.886 29.085 30.300 -0.549 0.000 0.875 59 R HN 0.411 nan 8.270 nan 0.000 0.445 60 S N 0.371 115.958 115.700 -0.188 0.000 2.383 60 S HA -0.101 4.370 4.470 0.001 0.000 0.227 60 S C 1.826 176.361 174.600 -0.108 0.000 1.026 60 S CA 1.412 59.541 58.200 -0.117 0.000 0.981 60 S CB -0.493 62.656 63.200 -0.085 0.000 0.818 60 S HN 0.354 nan 8.310 nan 0.000 0.472 61 T N 3.001 117.479 114.554 -0.126 0.000 2.737 61 T HA 0.157 4.508 4.350 0.001 0.000 0.265 61 T C 1.745 176.384 174.700 -0.102 0.000 1.038 61 T CA 1.479 63.518 62.100 -0.101 0.000 1.144 61 T CB -0.508 68.299 68.868 -0.101 0.000 0.866 61 T HN 0.318 nan 8.240 nan 0.000 0.434 62 L N 1.215 122.352 121.223 -0.144 0.000 2.093 62 L HA -0.075 4.265 4.340 0.001 0.000 0.208 62 L C 2.454 179.274 176.870 -0.084 0.000 1.085 62 L CA 0.920 55.689 54.840 -0.118 0.000 0.755 62 L CB -0.566 41.394 42.059 -0.165 0.000 0.904 62 L HN 0.217 nan 8.230 nan 0.000 0.435 63 N N 0.330 118.973 118.700 -0.095 0.000 2.331 63 N HA -0.081 4.660 4.740 0.001 0.000 0.180 63 N C 1.841 177.326 175.510 -0.043 0.000 1.019 63 N CA 1.296 54.312 53.050 -0.057 0.000 0.881 63 N CB -0.260 38.192 38.487 -0.057 0.000 0.972 63 N HN 0.340 nan 8.380 nan 0.000 0.435 64 G N 0.946 109.716 108.800 -0.050 0.000 2.534 64 G HA2 -0.037 3.923 3.960 0.001 0.000 0.217 64 G HA3 -0.037 3.923 3.960 0.001 0.000 0.217 64 G C 0.661 175.543 174.900 -0.030 0.000 1.128 64 G CA -0.069 45.009 45.100 -0.038 0.000 0.784 64 G HN 0.141 nan 8.290 nan 0.000 0.542 65 I N 1.172 121.723 120.570 -0.032 0.000 2.471 65 I HA 0.144 4.315 4.170 0.001 0.000 0.294 65 I C 0.660 176.767 176.117 -0.017 0.000 1.123 65 I CA 0.547 61.832 61.300 -0.024 0.000 1.336 65 I CB 0.533 38.518 38.000 -0.025 0.000 1.430 65 I HN 0.109 nan 8.210 nan 0.000 0.533 66 K N 3.094 123.485 120.400 -0.014 0.000 2.402 66 K HA 0.091 4.411 4.320 0.001 0.000 0.204 66 K C -0.368 176.228 176.600 -0.008 0.000 1.056 66 K CA -0.079 56.202 56.287 -0.010 0.000 1.069 66 K CB 0.685 33.179 32.500 -0.010 0.000 0.888 66 K HN 0.688 nan 8.250 nan 0.000 0.546 67 D N -1.674 118.720 120.400 -0.009 0.000 2.570 67 D HA 0.100 4.741 4.640 0.001 0.000 0.244 67 D C -0.073 176.222 176.300 -0.008 0.000 1.178 67 D CA -0.649 53.347 54.000 -0.007 0.000 0.881 67 D CB 0.631 41.427 40.800 -0.007 0.000 1.453 67 D HN -0.288 nan 8.370 nan 0.000 0.447 68 D N -0.112 120.284 120.400 -0.007 0.000 2.218 68 D HA -0.161 4.480 4.640 0.001 0.000 0.204 68 D C 1.324 177.621 176.300 -0.006 0.000 0.976 68 D CA 0.910 54.907 54.000 -0.007 0.000 0.853 68 D CB 0.409 41.206 40.800 -0.005 0.000 0.939 68 D HN 0.684 nan 8.370 nan 0.000 0.481 69 E N 1.097 121.294 120.200 -0.006 0.000 2.051 69 E HA -0.176 4.174 4.350 0.001 0.000 0.192 69 E C 2.057 178.653 176.600 -0.007 0.000 0.991 69 E CA 1.087 57.484 56.400 -0.005 0.000 0.799 69 E CB 0.047 29.744 29.700 -0.005 0.000 0.748 69 E HN 0.138 nan 8.360 nan 0.000 0.449 70 A N 0.896 123.710 122.820 -0.009 0.000 1.930 70 A HA -0.141 4.179 4.320 0.001 0.000 0.217 70 A C 2.110 179.686 177.584 -0.012 0.000 1.175 70 A CA 1.125 53.155 52.037 -0.012 0.000 0.627 70 A CB -0.548 18.444 19.000 -0.015 0.000 0.815 70 A HN 0.379 nan 8.150 nan 0.000 0.443 71 L N -0.377 120.839 121.223 -0.012 0.000 2.056 71 L HA -0.044 4.297 4.340 0.001 0.000 0.207 71 L C 2.243 179.108 176.870 -0.009 0.000 1.078 71 L CA 1.568 56.400 54.840 -0.013 0.000 0.749 71 L CB -0.438 41.613 42.059 -0.014 0.000 0.901 71 L HN 0.384 nan 8.230 nan 0.000 0.433 72 L N -0.695 120.525 121.223 -0.006 0.000 2.191 72 L HA -0.204 4.137 4.340 0.001 0.000 0.212 72 L C 2.521 179.393 176.870 0.004 0.000 1.103 72 L CA 1.376 56.216 54.840 -0.000 0.000 0.769 72 L CB -0.466 41.593 42.059 0.001 0.000 0.908 72 L HN 0.428 nan 8.230 nan 0.000 0.438 73 E N 0.164 120.363 120.200 -0.001 0.000 2.106 73 E HA -0.244 4.107 4.350 0.001 0.000 0.192 73 E C 2.165 178.766 176.600 0.002 0.000 0.984 73 E CA 0.825 57.224 56.400 -0.001 0.000 0.806 73 E CB 0.101 29.797 29.700 -0.007 0.000 0.750 73 E HN 0.272 nan 8.360 nan 0.000 0.458 74 L N 0.590 121.814 121.223 0.002 0.000 2.072 74 L HA 0.008 4.349 4.340 0.001 0.000 0.205 74 L C 2.184 179.080 176.870 0.042 0.000 1.079 74 L CA 1.941 56.788 54.840 0.011 0.000 0.752 74 L CB -0.596 41.462 42.059 -0.001 0.000 0.906 74 L HN 0.125 nan 8.230 nan 0.000 0.436 75 A N -0.701 122.137 122.820 0.030 0.000 1.972 75 A HA -0.051 4.270 4.320 0.001 0.000 0.219 75 A C 2.391 180.029 177.584 0.089 0.000 1.169 75 A CA 1.524 53.590 52.037 0.048 0.000 0.635 75 A CB -0.918 18.086 19.000 0.007 0.000 0.810 75 A HN 0.525 nan 8.150 nan 0.000 0.446 76 A N -0.170 122.680 122.820 0.049 0.000 1.968 76 A HA -0.084 4.237 4.320 0.001 0.000 0.217 76 A C 1.732 179.323 177.584 0.013 0.000 1.169 76 A CA 1.650 53.708 52.037 0.035 0.000 0.638 76 A CB -0.407 18.602 19.000 0.015 0.000 0.812 76 A HN 0.414 nan 8.150 nan 0.000 0.446 77 D N -1.510 118.893 120.400 0.004 0.000 2.117 77 D HA -0.146 4.495 4.640 0.001 0.000 0.197 77 D C 1.644 177.869 176.300 -0.125 0.000 0.987 77 D CA 1.412 55.377 54.000 -0.057 0.000 0.829 77 D CB -0.445 40.331 40.800 -0.041 0.000 0.961 77 D HN 0.587 nan 8.370 nan 0.000 0.460 78 Y N 0.882 121.108 120.300 -0.123 0.000 2.097 78 Y HA -0.308 4.243 4.550 0.001 0.000 0.282 78 Y C 2.607 178.434 175.900 -0.122 0.000 1.152 78 Y CA 1.819 59.863 58.100 -0.093 0.000 1.136 78 Y CB -0.577 37.920 38.460 0.062 0.000 0.975 78 Y HN 0.111 nan 8.280 nan 0.000 0.498 79 C N 0.388 119.764 119.300 0.127 0.000 2.432 79 C HA -0.036 4.425 4.460 0.001 0.000 0.277 79 C C 2.822 177.760 174.990 -0.086 0.000 1.249 79 C CA 1.603 60.644 59.018 0.038 0.000 1.725 79 C CB -1.759 26.045 27.740 0.106 0.000 2.028 79 C HN 0.753 nan 8.230 nan 0.000 0.477 80 G N -0.543 108.202 108.800 -0.091 0.000 2.776 80 G HA2 0.075 4.036 3.960 0.001 0.000 0.209 80 G HA3 0.075 4.036 3.960 0.001 0.000 0.209 80 G C 1.201 175.989 174.900 -0.187 0.000 1.145 80 G CA 0.570 45.611 45.100 -0.100 0.000 0.791 80 G HN 0.512 nan 8.290 nan 0.000 0.530 81 L N -1.844 119.155 121.223 -0.373 0.000 2.526 81 L HA 0.504 4.844 4.340 0.001 0.000 0.210 81 L C 1.869 178.424 176.870 -0.527 0.000 1.048 81 L CA 0.965 55.460 54.840 -0.575 0.000 0.852 81 L CB -0.089 41.355 42.059 -1.025 0.000 1.128 81 L HN 0.247 nan 8.230 nan 0.000 0.482 82 F N -2.029 117.781 119.950 -0.234 0.000 2.592 82 F HA 0.169 4.697 4.527 0.001 0.000 0.280 82 F C 1.806 177.488 175.800 -0.197 0.000 1.083 82 F CA 0.097 57.955 58.000 -0.237 0.000 1.365 82 F CB 0.151 38.868 39.000 -0.471 0.000 1.100 82 F HN -0.205 nan 8.300 nan 0.000 0.633 83 L N 0.233 121.396 121.223 -0.100 0.000 2.446 83 L HA 0.071 4.411 4.340 0.001 0.000 0.219 83 L C 2.238 179.035 176.870 -0.122 0.000 1.116 83 L CA 0.232 54.929 54.840 -0.239 0.000 0.844 83 L CB -0.911 40.833 42.059 -0.525 0.000 0.970 83 L HN 0.158 nan 8.230 nan 0.000 0.457 84 V N 0.493 120.388 119.914 -0.032 0.000 2.277 84 V HA 0.247 4.367 4.120 0.001 0.000 0.203 84 V C 1.465 177.582 176.094 0.037 0.000 0.984 84 V CA 1.973 64.293 62.300 0.033 0.000 1.076 84 V CB -0.854 30.978 31.823 0.015 0.000 0.681 84 V HN 0.372 nan 8.190 nan 0.000 0.468 85 G N -3.184 105.644 108.800 0.046 0.000 3.136 85 G HA2 0.642 4.602 3.960 0.001 0.000 0.221 85 G HA3 0.642 4.602 3.960 0.001 0.000 0.221 85 G C 0.272 175.205 174.900 0.056 0.000 0.961 85 G CA 1.074 46.217 45.100 0.071 0.000 0.983 85 G HN 2.741 nan 8.290 nan 0.000 0.648 90 A N 1.604 124.498 122.820 0.123 0.000 3.409 90 A HA 0.747 5.068 4.320 0.001 0.000 0.282 90 A C -0.090 177.740 177.584 0.411 0.000 1.064 90 A CA -0.263 51.936 52.037 0.271 0.000 0.889 90 A CB 0.435 19.567 19.000 0.218 0.000 1.251 90 A HN 0.230 nan 8.150 nan 0.000 0.538 91 S N 2.996 118.926 115.700 0.384 0.000 2.552 91 S HA 0.246 4.717 4.470 0.001 0.000 0.289 91 S C -1.554 173.311 174.600 0.442 0.000 1.304 91 S CA -0.095 58.368 58.200 0.439 0.000 1.063 91 S CB 0.502 63.982 63.200 0.466 0.000 0.848 91 S HN 0.597 nan 8.310 nan 0.000 0.499 92 P HA 0.103 nan 4.420 nan 0.000 0.254 92 P C -1.095 176.047 177.300 -0.265 0.000 1.631 92 P CA 0.104 63.092 63.100 -0.187 0.000 0.861 92 P CB -0.360 31.030 31.700 -0.517 0.000 1.663 93 Y N -0.210 120.218 120.300 0.213 0.000 2.331 93 Y HA 0.449 4.999 4.550 0.001 0.000 0.338 93 Y C 1.858 177.931 175.900 0.289 0.000 0.992 93 Y CA -0.678 57.541 58.100 0.198 0.000 1.121 93 Y CB 1.244 39.810 38.460 0.176 0.000 1.184 93 Y HN -0.042 nan 8.280 nan 0.000 0.469 94 A N 1.742 124.768 122.820 0.345 0.000 1.892 94 A HA -0.256 4.065 4.320 0.001 0.000 0.218 94 A C 2.311 180.097 177.584 0.336 0.000 1.188 94 A CA 2.414 54.655 52.037 0.340 0.000 0.631 94 A CB -1.086 18.137 19.000 0.372 0.000 0.822 94 A HN 0.833 nan 8.150 nan 0.000 0.447 95 S N 0.255 116.138 115.700 0.305 0.000 2.402 95 S HA -0.137 4.333 4.470 0.001 0.000 0.233 95 S C 1.627 176.279 174.600 0.087 0.000 1.030 95 S CA 1.597 59.905 58.200 0.180 0.000 1.003 95 S CB -0.824 62.454 63.200 0.130 0.000 0.813 95 S HN 0.482 nan 8.310 nan 0.000 0.477 96 L N -0.972 120.301 121.223 0.083 0.000 2.622 96 L HA 0.103 4.444 4.340 0.001 0.000 0.233 96 L C 1.079 177.660 176.870 -0.482 0.000 1.156 96 L CA 0.787 55.510 54.840 -0.194 0.000 0.866 96 L CB -0.477 41.419 42.059 -0.272 0.000 0.980 96 L HN 0.368 nan 8.230 nan 0.000 0.448 97 Y N -1.748 118.578 120.300 0.043 0.000 2.563 97 Y HA 0.369 4.920 4.550 0.001 0.000 0.250 97 Y C 0.570 176.460 175.900 -0.017 0.000 1.126 97 Y CA -0.405 57.705 58.100 0.017 0.000 1.231 97 Y CB 0.555 39.027 38.460 0.020 0.000 1.288 97 Y HN -0.073 nan 8.280 nan 0.000 0.537 106 L N -1.259 120.027 121.223 0.105 0.000 2.660 106 L HA 0.569 4.909 4.340 0.001 0.000 0.238 106 L C 1.999 178.937 176.870 0.113 0.000 1.161 106 L CA 1.485 56.374 54.840 0.081 0.000 0.937 106 L CB -1.792 40.293 42.059 0.044 0.000 1.122 106 L HN 0.748 nan 8.230 nan 0.000 0.435 107 F N 1.078 121.036 119.950 0.015 0.000 2.053 107 F HA 0.180 4.707 4.527 0.001 0.000 0.292 107 F C 2.340 178.198 175.800 0.097 0.000 1.125 107 F CA 1.959 59.976 58.000 0.028 0.000 1.193 107 F CB -0.794 38.251 39.000 0.076 0.000 0.996 107 F HN 0.173 nan 8.300 nan 0.000 0.470 108 G N -0.238 108.708 108.800 0.243 0.000 2.462 108 G HA2 -0.323 3.638 3.960 0.001 0.000 0.220 108 G HA3 -0.323 3.638 3.960 0.001 0.000 0.220 108 G C 1.365 176.322 174.900 0.095 0.000 1.121 108 G CA 1.019 46.246 45.100 0.212 0.000 0.758 108 G HN 0.613 nan 8.290 nan 0.000 0.559 109 E N -0.082 120.135 120.200 0.028 0.000 2.427 109 E HA -0.008 4.342 4.350 0.001 0.000 0.196 109 E C 2.006 178.566 176.600 -0.067 0.000 1.028 109 E CA 0.440 56.837 56.400 -0.006 0.000 0.864 109 E CB -0.181 29.520 29.700 0.002 0.000 0.813 109 E HN 0.506 nan 8.360 nan 0.000 0.514 110 Q N -0.471 119.226 119.800 -0.172 0.000 2.403 110 Q HA 0.028 4.369 4.340 0.001 0.000 0.203 110 Q C 1.206 177.013 176.000 -0.323 0.000 0.932 110 Q CA 0.191 55.846 55.803 -0.247 0.000 0.945 110 Q CB 0.227 28.783 28.738 -0.304 0.000 1.045 110 Q HN 0.501 nan 8.270 nan 0.000 0.511 111 H N -0.041 118.916 119.070 -0.187 0.000 2.529 111 H HA -0.020 4.537 4.556 0.001 0.000 0.277 111 H C 2.432 177.709 175.328 -0.084 0.000 0.999 111 H CA 1.385 57.335 56.048 -0.163 0.000 1.256 111 H CB 0.356 30.002 29.762 -0.194 0.000 1.402 111 H HN 0.450 nan 8.280 nan 0.000 0.566 112 Q N 1.484 121.297 119.800 0.021 0.000 2.119 112 Q HA -0.088 4.252 4.340 0.001 0.000 0.201 112 Q C 1.429 177.434 176.000 0.009 0.000 0.972 112 Q CA 0.945 56.756 55.803 0.012 0.000 0.847 112 Q CB -0.294 28.444 28.738 -0.001 0.000 0.903 112 Q HN 0.552 nan 8.270 nan 0.000 0.433 116 E N 1.259 121.518 120.200 0.100 0.000 2.077 116 E HA -0.009 4.342 4.350 0.001 0.000 0.193 116 E C 1.480 178.166 176.600 0.143 0.000 0.989 116 E CA 1.939 58.407 56.400 0.114 0.000 0.800 116 E CB -0.492 29.261 29.700 0.089 0.000 0.746 116 E HN 0.671 nan 8.360 nan 0.000 0.452 117 F N 0.375 120.339 119.950 0.025 0.000 2.186 117 F HA -0.023 4.504 4.527 0.001 0.000 0.299 117 F C 1.965 177.773 175.800 0.014 0.000 1.090 117 F CA 1.085 59.089 58.000 0.007 0.000 1.307 117 F CB -0.228 38.762 39.000 -0.017 0.000 1.019 117 F HN 0.105 nan 8.300 nan 0.000 0.489 118 L N -0.410 120.774 121.223 -0.064 0.000 2.141 118 L HA -0.214 4.126 4.340 0.001 0.000 0.209 118 L C 2.466 179.260 176.870 -0.126 0.000 1.094 118 L CA 1.692 56.449 54.840 -0.138 0.000 0.763 118 L CB -0.607 41.477 42.059 0.042 0.000 0.908 118 L HN 0.293 nan 8.230 nan 0.000 0.437 119 H N -1.172 117.822 119.070 -0.127 0.000 2.403 119 H HA -0.102 4.455 4.556 0.001 0.000 0.298 119 H C 2.235 177.484 175.328 -0.131 0.000 1.059 119 H CA 1.304 57.291 56.048 -0.102 0.000 1.363 119 H CB 0.337 30.063 29.762 -0.060 0.000 1.410 119 H HN 0.216 nan 8.280 nan 0.000 0.528 120 Q N -0.021 119.619 119.800 -0.267 0.000 2.089 120 Q HA -0.058 4.283 4.340 0.001 0.000 0.195 120 Q C 2.586 178.384 176.000 -0.338 0.000 0.963 120 Q CA 1.402 57.026 55.803 -0.299 0.000 0.834 120 Q CB -0.334 28.324 28.738 -0.133 0.000 0.906 120 Q HN 0.627 nan 8.270 nan 0.000 0.452 121 S N 0.550 115.944 115.700 -0.510 0.000 2.469 121 S HA -0.092 4.379 4.470 0.001 0.000 0.238 121 S C 0.742 175.144 174.600 -0.330 0.000 0.998 121 S CA 0.516 58.401 58.200 -0.525 0.000 0.957 121 S CB -0.006 62.553 63.200 -1.068 0.000 0.764 121 S HN 0.111 nan 8.310 nan 0.000 0.514 122 K N -0.402 119.816 120.400 -0.303 0.000 2.975 122 K HA -0.180 4.141 4.320 0.001 0.000 0.257 122 K C 0.263 176.774 176.600 -0.148 0.000 1.005 122 K CA 1.023 57.190 56.287 -0.200 0.000 0.738 122 K CB -3.107 29.289 32.500 -0.173 0.000 1.236 122 K HN 0.765 nan 8.250 nan 0.000 0.483 123 L N -0.145 120.974 121.223 -0.172 0.000 2.416 123 L HA 0.602 4.943 4.340 0.001 0.000 0.272 123 L C 1.039 177.881 176.870 -0.047 0.000 1.161 123 L CA 0.661 55.442 54.840 -0.099 0.000 0.845 123 L CB -0.236 41.768 42.059 -0.092 0.000 1.119 123 L HN 0.438 nan 8.230 nan 0.000 0.464 124 Q N 2.464 122.252 119.800 -0.019 0.000 2.322 124 Q HA 0.662 5.002 4.340 0.001 0.000 0.265 124 Q C -0.748 175.268 176.000 0.027 0.000 0.985 124 Q CA -0.526 55.280 55.803 0.005 0.000 0.849 124 Q CB 1.583 30.321 28.738 -0.001 0.000 1.274 124 Q HN 1.296 nan 8.270 nan 0.000 0.449 125 V N 3.204 123.149 119.914 0.052 0.000 2.370 125 V HA 0.274 4.395 4.120 0.001 0.000 0.283 125 V C 0.373 176.518 176.094 0.086 0.000 1.023 125 V CA -0.610 61.734 62.300 0.072 0.000 0.857 125 V CB 1.575 33.450 31.823 0.086 0.000 0.985 125 V HN 1.048 nan 8.190 nan 0.000 0.443 126 Q N 3.438 123.288 119.800 0.084 0.000 2.315 126 Q HA 0.286 4.627 4.340 0.001 0.000 0.289 126 Q C -0.191 175.863 176.000 0.091 0.000 1.044 126 Q CA 0.659 56.512 55.803 0.082 0.000 0.920 126 Q CB 0.573 29.357 28.738 0.076 0.000 1.214 126 Q HN 0.822 nan 8.270 nan 0.000 0.392 127 S N 1.960 117.696 115.700 0.061 0.000 2.552 127 S HA 0.230 4.701 4.470 0.001 0.000 0.272 127 S C -0.906 173.725 174.600 0.051 0.000 1.150 127 S CA -0.672 57.529 58.200 0.002 0.000 0.849 127 S CB 0.971 64.236 63.200 0.108 0.000 1.113 127 S HN 0.848 nan 8.310 nan 0.000 0.458 128 H N 1.489 120.462 119.070 -0.163 0.000 2.551 128 H HA 0.330 4.887 4.556 0.001 0.000 0.271 128 H C -0.229 175.077 175.328 -0.038 0.000 0.984 128 H CA -0.178 55.802 56.048 -0.114 0.000 1.164 128 H CB 0.305 29.980 29.762 -0.146 0.000 1.437 128 H HN 0.421 nan 8.280 nan 0.000 0.550 129 F N 3.050 123.096 119.950 0.159 0.000 2.459 129 F HA 0.127 4.655 4.527 0.001 0.000 0.346 129 F C -1.397 174.432 175.800 0.049 0.000 1.128 129 F CA -2.369 55.679 58.000 0.080 0.000 1.268 129 F CB 0.435 39.472 39.000 0.062 0.000 1.161 129 F HN 0.074 nan 8.300 nan 0.000 0.583 130 P HA 0.078 nan 4.420 nan 0.000 0.276 130 P C -0.933 176.414 177.300 0.079 0.000 1.244 130 P CA -0.433 62.720 63.100 0.087 0.000 0.801 130 P CB 0.806 32.515 31.700 0.014 0.000 1.006 131 E N 2.144 122.366 120.200 0.037 0.000 2.384 131 E HA 0.028 4.379 4.350 0.001 0.000 0.266 131 E C -1.544 175.071 176.600 0.025 0.000 1.012 131 E CA -1.211 55.209 56.400 0.033 0.000 0.901 131 E CB 0.112 29.817 29.700 0.009 0.000 0.967 131 E HN 0.317 nan 8.360 nan 0.000 0.435 132 P HA -0.162 nan 4.420 nan 0.000 0.215 132 P C 0.932 178.254 177.300 0.036 0.000 1.153 132 P CA 1.637 64.749 63.100 0.020 0.000 0.853 132 P CB 0.227 31.923 31.700 -0.008 0.000 0.788 133 A N -0.714 122.117 122.820 0.019 0.000 2.121 133 A HA -0.167 4.153 4.320 0.001 0.000 0.218 133 A C 1.965 179.580 177.584 0.051 0.000 1.154 133 A CA 1.377 53.429 52.037 0.025 0.000 0.679 133 A CB -1.109 17.885 19.000 -0.010 0.000 0.795 133 A HN 0.107 nan 8.150 nan 0.000 0.458 134 D N -1.226 119.182 120.400 0.014 0.000 2.347 134 D HA -0.040 4.601 4.640 0.001 0.000 0.215 134 D C 0.225 176.498 176.300 -0.046 0.000 0.976 134 D CA 0.239 54.202 54.000 -0.062 0.000 0.884 134 D CB -0.126 40.589 40.800 -0.141 0.000 0.915 134 D HN 0.696 nan 8.370 nan 0.000 0.526 135 H N 0.653 119.697 119.070 -0.044 0.000 2.929 135 H HA -0.016 4.541 4.556 0.001 0.000 0.317 135 H C 1.431 176.802 175.328 0.071 0.000 1.031 135 H CA -0.480 55.557 56.048 -0.017 0.000 1.466 135 H CB 0.799 30.552 29.762 -0.015 0.000 1.482 135 H HN -0.110 nan 8.280 nan 0.000 0.561 136 L N 5.141 126.432 121.223 0.112 0.000 2.081 136 L HA -0.190 4.151 4.340 0.001 0.000 0.212 136 L C 2.133 179.176 176.870 0.288 0.000 1.080 136 L CA 2.259 57.244 54.840 0.240 0.000 0.754 136 L CB -0.910 41.181 42.059 0.053 0.000 0.893 136 L HN 0.842 nan 8.230 nan 0.000 0.433 137 A N -1.229 121.861 122.820 0.449 0.000 1.972 137 A HA 0.004 4.325 4.320 0.001 0.000 0.219 137 A C 1.365 179.060 177.584 0.185 0.000 1.169 137 A CA 1.254 53.458 52.037 0.278 0.000 0.635 137 A CB -0.843 18.281 19.000 0.207 0.000 0.810 137 A HN 0.241 nan 8.150 nan 0.000 0.446 141 A N 0.219 123.128 122.820 0.148 0.000 1.930 141 A HA -0.106 4.214 4.320 0.001 0.000 0.217 141 A C 1.074 178.729 177.584 0.118 0.000 1.175 141 A CA 1.043 53.144 52.037 0.105 0.000 0.627 141 A CB -0.491 18.557 19.000 0.079 0.000 0.815 141 A HN 0.375 nan 8.150 nan 0.000 0.443 145 H N 1.222 120.228 119.070 -0.107 0.000 2.321 145 H HA 0.067 4.623 4.556 0.001 0.000 0.300 145 H C 1.766 177.043 175.328 -0.085 0.000 1.087 145 H CA 2.399 58.383 56.048 -0.108 0.000 1.319 145 H CB -0.236 29.413 29.762 -0.189 0.000 1.379 145 H HN 0.373 nan 8.280 nan 0.000 0.501 146 L N -0.756 120.223 121.223 -0.405 0.000 2.079 146 L HA -0.253 4.087 4.340 0.001 0.000 0.210 146 L C 2.767 179.511 176.870 -0.210 0.000 1.081 146 L CA 1.129 55.728 54.840 -0.400 0.000 0.752 146 L CB -0.762 41.015 42.059 -0.470 0.000 0.896 146 L HN 0.445 nan 8.230 nan 0.000 0.433 147 C N -0.848 118.378 119.300 -0.125 0.000 2.396 147 C HA -0.233 4.227 4.460 0.001 0.000 0.277 147 C C 2.602 177.541 174.990 -0.085 0.000 1.231 147 C CA 0.891 59.874 59.018 -0.058 0.000 1.775 147 C CB -1.030 26.715 27.740 0.008 0.000 2.036 147 C HN 0.686 nan 8.230 nan 0.000 0.484 148 C N -2.234 117.002 119.300 -0.107 0.000 3.336 148 C HA 0.216 4.677 4.460 0.001 0.000 0.291 148 C C 0.843 175.485 174.990 -0.580 0.000 1.363 148 C CA -0.073 58.787 59.018 -0.264 0.000 1.737 148 C CB -1.374 26.217 27.740 -0.248 0.000 2.274 148 C HN 0.715 nan 8.230 nan 0.000 0.663 149 H N -0.533 118.368 119.070 -0.282 0.000 2.637 149 H HA 0.404 4.960 4.556 0.001 0.000 0.245 149 H C 0.065 175.254 175.328 -0.232 0.000 1.190 149 H CA 0.294 56.173 56.048 -0.280 0.000 0.934 149 H CB 0.361 29.843 29.762 -0.466 0.000 1.950 149 H HN 0.186 nan 8.280 nan 0.000 0.614 150 S N 0.343 115.975 115.700 -0.114 0.000 2.565 150 S HA 0.253 4.723 4.470 0.001 0.000 0.269 150 S C -1.244 173.319 174.600 -0.061 0.000 1.153 150 S CA -0.930 57.223 58.200 -0.079 0.000 0.835 150 S CB 1.271 64.405 63.200 -0.109 0.000 1.122 150 S HN 0.159 nan 8.310 nan 0.000 0.462 151 E N 2.053 122.233 120.200 -0.033 0.000 2.390 151 E HA 0.188 4.538 4.350 0.001 0.000 0.261 151 E C 0.793 177.382 176.600 -0.020 0.000 1.076 151 E CA -0.277 56.109 56.400 -0.023 0.000 0.905 151 E CB 0.385 30.080 29.700 -0.007 0.000 0.984 151 E HN 0.567 nan 8.360 nan 0.000 0.427 152 N N 0.953 119.642 118.700 -0.018 0.000 2.137 152 N HA -0.186 4.555 4.740 0.001 0.000 0.190 152 N C 1.650 177.161 175.510 0.002 0.000 1.017 152 N CA 1.671 54.713 53.050 -0.014 0.000 0.859 152 N CB -0.213 38.264 38.487 -0.016 0.000 1.002 152 N HN 0.485 nan 8.380 nan 0.000 0.428 153 S N -0.173 115.532 115.700 0.008 0.000 2.406 153 S HA -0.017 4.453 4.470 0.001 0.000 0.228 153 S C 2.116 176.741 174.600 0.042 0.000 1.020 153 S CA 0.715 58.928 58.200 0.022 0.000 0.965 153 S CB -0.510 62.702 63.200 0.020 0.000 0.798 153 S HN 0.047 nan 8.310 nan 0.000 0.488 154 V N 2.098 122.035 119.914 0.038 0.000 2.548 154 V HA -0.141 3.980 4.120 0.001 0.000 0.249 154 V C 2.805 178.952 176.094 0.088 0.000 1.055 154 V CA 1.836 64.175 62.300 0.065 0.000 1.065 154 V CB -0.921 30.926 31.823 0.041 0.000 0.681 154 V HN 0.542 nan 8.190 nan 0.000 0.462 155 Q N -0.447 119.380 119.800 0.045 0.000 2.046 155 Q HA -0.179 4.162 4.340 0.001 0.000 0.200 155 Q C 2.296 178.367 176.000 0.118 0.000 0.975 155 Q CA 1.579 57.418 55.803 0.059 0.000 0.836 155 Q CB -0.350 28.393 28.738 0.008 0.000 0.896 155 Q HN 0.521 nan 8.270 nan 0.000 0.428 156 L N 0.599 121.865 121.223 0.072 0.000 1.994 156 L HA -0.182 4.158 4.340 0.001 0.000 0.208 156 L C 2.366 179.287 176.870 0.086 0.000 1.071 156 L CA 2.153 57.029 54.840 0.060 0.000 0.745 156 L CB -1.072 41.005 42.059 0.029 0.000 0.892 156 L HN 0.103 nan 8.230 nan 0.000 0.431 157 S N -1.152 114.607 115.700 0.100 0.000 2.365 157 S HA -0.298 4.172 4.470 0.001 0.000 0.225 157 S C 2.079 176.765 174.600 0.144 0.000 1.039 157 S CA 1.798 60.062 58.200 0.107 0.000 1.033 157 S CB -0.793 62.475 63.200 0.113 0.000 0.887 157 S HN 0.568 nan 8.310 nan 0.000 0.447 158 F N 1.651 121.647 119.950 0.076 0.000 2.171 158 F HA -0.004 4.523 4.527 0.001 0.000 0.300 158 F C 1.864 177.728 175.800 0.107 0.000 1.090 158 F CA 1.395 59.464 58.000 0.116 0.000 1.293 158 F CB -0.215 38.872 39.000 0.145 0.000 1.013 158 F HN 0.204 nan 8.300 nan 0.000 0.486 159 L N -0.247 121.070 121.223 0.157 0.000 2.005 159 L HA -0.238 4.102 4.340 0.001 0.000 0.207 159 L C 2.543 179.389 176.870 -0.040 0.000 1.072 159 L CA 1.607 56.479 54.840 0.053 0.000 0.744 159 L CB -0.892 41.220 42.059 0.088 0.000 0.895 159 L HN 0.178 nan 8.230 nan 0.000 0.433 160 Q N -0.846 118.948 119.800 -0.011 0.000 2.084 160 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 160 Q C 2.161 178.144 176.000 -0.028 0.000 0.978 160 Q CA 2.084 57.878 55.803 -0.016 0.000 0.844 160 Q CB -0.138 28.601 28.738 0.002 0.000 0.898 160 Q HN 0.487 nan 8.270 nan 0.000 0.426 161 T N -0.457 114.069 114.554 -0.047 0.000 2.732 161 T HA -0.101 4.250 4.350 0.001 0.000 0.261 161 T C 1.863 176.511 174.700 -0.086 0.000 1.040 161 T CA 1.196 63.265 62.100 -0.051 0.000 1.145 161 T CB -0.093 68.755 68.868 -0.033 0.000 0.866 161 T HN 0.352 nan 8.240 nan 0.000 0.427 162 C N 0.377 119.521 119.300 -0.261 0.000 2.865 162 C HA 0.378 4.839 4.460 0.001 0.000 0.280 162 C C 2.498 177.507 174.990 0.031 0.000 1.255 162 C CA -0.482 58.394 59.018 -0.236 0.000 1.705 162 C CB -0.428 26.916 27.740 -0.660 0.000 2.080 162 C HN 0.326 nan 8.230 nan 0.000 0.591 163 V N 0.768 120.619 119.914 -0.105 0.000 2.870 163 V HA 0.048 4.169 4.120 0.001 0.000 0.232 163 V C 2.206 178.142 176.094 -0.262 0.000 1.161 163 V CA 1.121 63.340 62.300 -0.134 0.000 1.204 163 V CB -0.900 30.874 31.823 -0.082 0.000 1.003 163 V HN 0.450 nan 8.190 nan 0.000 0.499 164 N N 1.403 120.023 118.700 -0.133 0.000 2.443 164 N HA -0.163 4.577 4.740 0.001 0.000 0.184 164 N C 1.823 177.298 175.510 -0.059 0.000 1.037 164 N CA 1.642 54.629 53.050 -0.105 0.000 0.896 164 N CB 0.147 38.602 38.487 -0.055 0.000 0.959 164 N HN 0.614 nan 8.380 nan 0.000 0.442 165 S N -0.367 115.340 115.700 0.011 0.000 2.428 165 S HA -0.053 4.418 4.470 0.001 0.000 0.230 165 S C 1.599 176.319 174.600 0.200 0.000 1.014 165 S CA 0.643 58.906 58.200 0.105 0.000 0.957 165 S CB -0.511 62.774 63.200 0.141 0.000 0.784 165 S HN 0.658 nan 8.310 nan 0.000 0.499 166 W N -0.646 120.653 121.300 -0.001 0.000 2.355 166 W HA 0.470 5.130 4.660 0.001 0.000 0.303 166 W C 0.678 177.243 176.519 0.077 0.000 0.939 166 W CA -0.547 56.814 57.345 0.026 0.000 1.377 166 W CB -0.498 28.962 29.460 0.001 0.000 1.048 166 W HN 0.174 nan 8.180 nan 0.000 0.542 167 L N 3.255 124.140 121.223 -0.564 0.000 2.079 167 L HA -0.073 4.268 4.340 0.001 0.000 0.210 167 L C 2.723 179.546 176.870 -0.077 0.000 1.081 167 L CA 3.229 57.762 54.840 -0.511 0.000 0.752 167 L CB -1.028 40.751 42.059 -0.466 0.000 0.896 167 L HN 0.065 nan 8.230 nan 0.000 0.433 168 A N -1.064 121.739 122.820 -0.029 0.000 1.930 168 A HA -0.204 4.116 4.320 0.001 0.000 0.217 168 A C 2.269 179.897 177.584 0.074 0.000 1.175 168 A CA 1.633 53.681 52.037 0.018 0.000 0.627 168 A CB -0.400 18.606 19.000 0.011 0.000 0.815 168 A HN 0.462 nan 8.150 nan 0.000 0.443 169 K N -1.269 119.216 120.400 0.140 0.000 2.057 169 K HA -0.147 4.174 4.320 0.001 0.000 0.207 169 K C 1.863 178.613 176.600 0.250 0.000 1.049 169 K CA 1.652 58.053 56.287 0.189 0.000 0.931 169 K CB -0.430 32.213 32.500 0.240 0.000 0.714 169 K HN 0.571 nan 8.250 nan 0.000 0.440 170 F N 2.000 122.046 119.950 0.160 0.000 2.102 170 F HA -0.177 4.351 4.527 0.001 0.000 0.298 170 F C 2.047 177.908 175.800 0.101 0.000 1.105 170 F CA 1.267 59.370 58.000 0.171 0.000 1.239 170 F CB -0.084 39.016 39.000 0.167 0.000 0.991 170 F HN -0.121 nan 8.300 nan 0.000 0.474 171 I N 0.673 121.162 120.570 -0.134 0.000 2.361 171 I HA -0.332 3.838 4.170 0.001 0.000 0.251 171 I C 2.079 178.100 176.117 -0.161 0.000 1.133 171 I CA 1.639 62.791 61.300 -0.246 0.000 1.413 171 I CB -0.656 37.287 38.000 -0.094 0.000 1.073 171 I HN 0.304 nan 8.210 nan 0.000 0.424 172 N N 0.343 119.009 118.700 -0.057 0.000 2.106 172 N HA -0.260 4.481 4.740 0.001 0.000 0.188 172 N C 2.091 177.575 175.510 -0.045 0.000 1.029 172 N CA 1.546 54.575 53.050 -0.036 0.000 0.848 172 N CB -0.168 38.321 38.487 0.004 0.000 1.007 172 N HN 0.284 nan 8.380 nan 0.000 0.423 173 H N -0.280 118.745 119.070 -0.075 0.000 2.363 173 H HA -0.033 4.523 4.556 0.001 0.000 0.301 173 H C 1.912 177.168 175.328 -0.120 0.000 1.074 173 H CA 1.065 57.078 56.048 -0.058 0.000 1.354 173 H CB -0.355 29.410 29.762 0.005 0.000 1.397 173 H HN 0.245 nan 8.280 nan 0.000 0.516 174 L N 0.741 121.905 121.223 -0.100 0.000 2.012 174 L HA -0.150 4.191 4.340 0.001 0.000 0.210 174 L C 2.315 179.129 176.870 -0.093 0.000 1.073 174 L CA 2.101 56.820 54.840 -0.202 0.000 0.748 174 L CB -1.121 40.585 42.059 -0.588 0.000 0.891 174 L HN 0.168 nan 8.230 nan 0.000 0.431 175 T N -0.820 113.669 114.554 -0.108 0.000 2.849 175 T HA -0.223 4.128 4.350 0.001 0.000 0.270 175 T C 1.792 176.464 174.700 -0.045 0.000 1.066 175 T CA 1.601 63.661 62.100 -0.066 0.000 1.130 175 T CB -0.174 68.653 68.868 -0.069 0.000 0.864 175 T HN 0.505 nan 8.240 nan 0.000 0.481 176 Q N -0.626 119.138 119.800 -0.060 0.000 2.245 176 Q HA 0.020 4.361 4.340 0.001 0.000 0.201 176 Q C 2.077 178.065 176.000 -0.021 0.000 0.955 176 Q CA 0.865 56.627 55.803 -0.068 0.000 0.870 176 Q CB 0.031 28.669 28.738 -0.166 0.000 0.945 176 Q HN 0.545 nan 8.270 nan 0.000 0.461 177 C N -0.177 119.137 119.300 0.024 0.000 2.912 177 C HA 0.136 4.596 4.460 0.001 0.000 0.274 177 C C 1.016 176.038 174.990 0.053 0.000 1.248 177 C CA -0.641 58.410 59.018 0.055 0.000 1.694 177 C CB -0.909 26.895 27.740 0.107 0.000 2.024 177 C HN 0.386 nan 8.230 nan 0.000 0.605 178 N N 1.468 120.196 118.700 0.047 0.000 2.719 178 N HA 0.210 4.950 4.740 0.001 0.000 0.243 178 N C 1.272 176.817 175.510 0.058 0.000 1.104 178 N CA -0.006 53.087 53.050 0.072 0.000 0.981 178 N CB 0.407 38.944 38.487 0.083 0.000 1.290 178 N HN 0.472 nan 8.380 nan 0.000 0.513 179 K N 2.791 123.225 120.400 0.057 0.000 2.009 179 K HA -0.209 4.111 4.320 0.001 0.000 0.210 179 K C 1.536 178.165 176.600 0.048 0.000 1.049 179 K CA 1.949 58.262 56.287 0.043 0.000 0.929 179 K CB -0.899 31.624 32.500 0.039 0.000 0.714 179 K HN 0.582 nan 8.250 nan 0.000 0.440 180 N N -1.122 117.617 118.700 0.066 0.000 2.188 180 N HA 0.113 4.854 4.740 0.001 0.000 0.184 180 N C 1.463 177.017 175.510 0.074 0.000 1.018 180 N CA 1.676 54.766 53.050 0.066 0.000 0.858 180 N CB 0.083 38.616 38.487 0.076 0.000 0.989 180 N HN 0.781 nan 8.380 nan 0.000 0.426 181 G N -0.954 107.902 108.800 0.092 0.000 2.141 181 G HA2 -0.308 3.653 3.960 0.001 0.000 0.231 181 G HA3 -0.308 3.653 3.960 0.001 0.000 0.231 181 G C 0.597 175.536 174.900 0.064 0.000 0.984 181 G CA 0.223 45.364 45.100 0.068 0.000 0.660 181 G HN 0.382 nan 8.290 nan 0.000 0.525 182 F N 0.495 120.404 119.950 -0.069 0.000 2.128 182 F HA 0.144 4.671 4.527 0.001 0.000 0.295 182 F C 2.378 178.024 175.800 -0.257 0.000 1.100 182 F CA 2.000 59.882 58.000 -0.197 0.000 1.260 182 F CB -0.034 38.774 39.000 -0.320 0.000 1.009 182 F HN 0.156 nan 8.300 nan 0.000 0.476 183 Y N 0.206 120.529 120.300 0.039 0.000 2.439 183 Y HA -0.111 4.439 4.550 0.001 0.000 0.292 183 Y C 2.707 178.535 175.900 -0.119 0.000 1.130 183 Y CA 1.310 59.371 58.100 -0.065 0.000 1.254 183 Y CB -0.934 37.591 38.460 0.108 0.000 1.000 183 Y HN 0.043 nan 8.280 nan 0.000 0.554 184 S N -0.399 115.303 115.700 0.004 0.000 2.387 184 S HA -0.144 4.327 4.470 0.001 0.000 0.226 184 S C 2.328 176.868 174.600 -0.101 0.000 1.026 184 S CA 0.882 59.048 58.200 -0.056 0.000 0.972 184 S CB -0.443 62.731 63.200 -0.043 0.000 0.814 184 S HN 0.509 nan 8.310 nan 0.000 0.477 185 A N 0.987 123.709 122.820 -0.163 0.000 1.930 185 A HA 0.007 4.327 4.320 0.001 0.000 0.217 185 A C 2.271 179.720 177.584 -0.225 0.000 1.175 185 A CA 1.142 53.065 52.037 -0.191 0.000 0.627 185 A CB -0.677 18.184 19.000 -0.231 0.000 0.815 185 A HN 0.341 nan 8.150 nan 0.000 0.443 186 V N -0.223 119.497 119.914 -0.323 0.000 2.307 186 V HA -0.203 3.918 4.120 0.001 0.000 0.245 186 V C 3.057 179.112 176.094 -0.065 0.000 1.045 186 V CA 1.848 64.004 62.300 -0.241 0.000 1.024 186 V CB -1.151 30.513 31.823 -0.264 0.000 0.651 186 V HN 0.592 nan 8.190 nan 0.000 0.449 187 A N -0.400 122.417 122.820 -0.006 0.000 1.902 187 A HA -0.227 4.094 4.320 0.001 0.000 0.217 187 A C 2.393 179.985 177.584 0.012 0.000 1.181 187 A CA 2.521 54.595 52.037 0.062 0.000 0.623 187 A CB -0.972 18.048 19.000 0.034 0.000 0.818 187 A HN 0.493 nan 8.150 nan 0.000 0.443 188 T N 0.027 114.562 114.554 -0.031 0.000 2.746 188 T HA -0.130 4.221 4.350 0.001 0.000 0.267 188 T C 1.832 176.531 174.700 -0.001 0.000 1.039 188 T CA 1.559 63.644 62.100 -0.025 0.000 1.142 188 T CB -0.343 68.499 68.868 -0.042 0.000 0.866 188 T HN 0.374 nan 8.240 nan 0.000 0.444 189 L N 1.000 122.216 121.223 -0.012 0.000 2.141 189 L HA -0.021 4.319 4.340 0.001 0.000 0.209 189 L C 2.368 179.287 176.870 0.083 0.000 1.094 189 L CA 1.752 56.604 54.840 0.020 0.000 0.763 189 L CB -1.151 40.890 42.059 -0.031 0.000 0.908 189 L HN 0.137 nan 8.230 nan 0.000 0.437 190 T N 0.081 114.671 114.554 0.060 0.000 2.708 190 T HA -0.190 4.161 4.350 0.001 0.000 0.266 190 T C 1.928 176.711 174.700 0.139 0.000 1.037 190 T CA 1.825 63.989 62.100 0.107 0.000 1.146 190 T CB -0.390 68.520 68.868 0.069 0.000 0.865 190 T HN 0.342 nan 8.240 nan 0.000 0.435 191 L N 0.625 121.887 121.223 0.064 0.000 2.017 191 L HA -0.119 4.221 4.340 0.001 0.000 0.208 191 L C 2.798 179.696 176.870 0.046 0.000 1.073 191 L CA 1.597 56.454 54.840 0.028 0.000 0.745 191 L CB -0.622 41.433 42.059 -0.007 0.000 0.894 191 L HN 0.292 nan 8.230 nan 0.000 0.432 192 A N -0.706 122.153 122.820 0.065 0.000 2.019 192 A HA -0.274 4.047 4.320 0.001 0.000 0.219 192 A C 2.116 179.753 177.584 0.089 0.000 1.164 192 A CA 1.380 53.452 52.037 0.057 0.000 0.644 192 A CB -0.928 18.108 19.000 0.060 0.000 0.805 192 A HN 0.798 nan 8.150 nan 0.000 0.449 193 W N 0.474 121.762 121.300 -0.019 0.000 2.443 193 W HA -0.100 4.560 4.660 0.001 0.000 0.296 193 W C 1.596 178.110 176.519 -0.007 0.000 1.202 193 W CA 1.723 59.061 57.345 -0.011 0.000 1.312 193 W CB -0.246 29.210 29.460 -0.007 0.000 1.120 193 W HN 0.168 nan 8.180 nan 0.000 0.536 194 V N 1.907 121.846 119.914 0.041 0.000 2.343 194 V HA -0.312 3.809 4.120 0.001 0.000 0.247 194 V C 2.436 178.453 176.094 -0.128 0.000 1.051 194 V CA 2.323 64.594 62.300 -0.048 0.000 1.036 194 V CB -0.849 30.996 31.823 0.037 0.000 0.654 194 V HN 0.077 nan 8.190 nan 0.000 0.451 195 K N -0.307 120.038 120.400 -0.091 0.000 2.026 195 K HA -0.254 4.066 4.320 0.001 0.000 0.208 195 K C 2.310 178.827 176.600 -0.137 0.000 1.048 195 K CA 1.849 58.082 56.287 -0.091 0.000 0.929 195 K CB -0.234 32.232 32.500 -0.056 0.000 0.713 195 K HN 0.511 nan 8.250 nan 0.000 0.439 196 Q N 0.954 120.643 119.800 -0.186 0.000 2.170 196 Q HA -0.228 4.113 4.340 0.001 0.000 0.203 196 Q C 1.466 177.285 176.000 -0.301 0.000 0.976 196 Q CA 1.915 57.582 55.803 -0.226 0.000 0.858 196 Q CB -0.006 28.583 28.738 -0.249 0.000 0.907 196 Q HN 0.180 nan 8.270 nan 0.000 0.433 197 D N -0.025 120.121 120.400 -0.424 0.000 2.144 197 D HA -0.090 4.551 4.640 0.001 0.000 0.200 197 D C 1.709 177.888 176.300 -0.202 0.000 0.978 197 D CA 0.982 54.745 54.000 -0.395 0.000 0.833 197 D CB -0.030 40.472 40.800 -0.497 0.000 0.961 197 D HN 0.368 nan 8.370 nan 0.000 0.470 198 I N 0.225 120.705 120.570 -0.151 0.000 2.394 198 I HA -0.185 3.986 4.170 0.001 0.000 0.251 198 I C 2.307 178.376 176.117 -0.080 0.000 1.136 198 I CA 0.836 62.085 61.300 -0.086 0.000 1.425 198 I CB -0.176 37.786 38.000 -0.062 0.000 1.079 198 I HN 0.011 nan 8.210 nan 0.000 0.425 199 A N 0.058 122.819 122.820 -0.098 0.000 1.969 199 A HA -0.182 4.139 4.320 0.001 0.000 0.218 199 A C 2.252 179.789 177.584 -0.078 0.000 1.169 199 A CA 1.232 53.221 52.037 -0.080 0.000 0.635 199 A CB -0.237 18.712 19.000 -0.085 0.000 0.810 199 A HN 0.384 nan 8.150 nan 0.000 0.445 200 Q N -0.510 119.230 119.800 -0.101 0.000 2.204 200 Q HA 0.111 4.451 4.340 0.001 0.000 0.198 200 Q C 2.152 178.112 176.000 -0.067 0.000 0.946 200 Q CA 0.735 56.485 55.803 -0.088 0.000 0.859 200 Q CB -0.351 28.319 28.738 -0.114 0.000 0.946 200 Q HN 0.682 nan 8.270 nan 0.000 0.474 201 L N 0.964 122.146 121.223 -0.068 0.000 2.046 201 L HA -0.192 4.149 4.340 0.001 0.000 0.208 201 L C 2.339 179.191 176.870 -0.031 0.000 1.077 201 L CA 1.213 56.026 54.840 -0.045 0.000 0.747 201 L CB -0.371 41.666 42.059 -0.038 0.000 0.896 201 L HN 0.238 nan 8.230 nan 0.000 0.432 202 E N -0.022 120.159 120.200 -0.031 0.000 2.033 202 E HA -0.238 4.113 4.350 0.001 0.000 0.199 202 E C -0.364 176.224 176.600 -0.020 0.000 1.011 202 E CA 1.607 57.994 56.400 -0.022 0.000 0.815 202 E CB -1.148 28.539 29.700 -0.023 0.000 0.755 202 E HN 0.450 nan 8.360 nan 0.000 0.451 203 P HA -0.162 nan 4.420 nan 0.000 0.215 203 P C 1.162 178.450 177.300 -0.020 0.000 1.153 203 P CA 1.857 64.944 63.100 -0.021 0.000 0.853 203 P CB -0.043 31.642 31.700 -0.025 0.000 0.788 204 A N -0.704 122.102 122.820 -0.023 0.000 1.908 204 A HA -0.163 4.158 4.320 0.001 0.000 0.218 204 A C 2.327 179.902 177.584 -0.016 0.000 1.181 204 A CA 1.904 53.929 52.037 -0.021 0.000 0.627 204 A CB -1.671 17.313 19.000 -0.026 0.000 0.818 204 A HN 0.043 nan 8.150 nan 0.000 0.445 205 V N -0.371 119.535 119.914 -0.014 0.000 2.323 205 V HA -0.159 3.962 4.120 0.001 0.000 0.244 205 V C 3.058 179.148 176.094 -0.006 0.000 1.041 205 V CA 1.667 63.962 62.300 -0.008 0.000 1.025 205 V CB -1.259 30.562 31.823 -0.004 0.000 0.656 205 V HN 0.604 nan 8.190 nan 0.000 0.451 206 A N 0.215 123.031 122.820 -0.007 0.000 1.958 206 A HA -0.257 4.063 4.320 0.001 0.000 0.221 206 A C 2.131 179.712 177.584 -0.006 0.000 1.178 206 A CA 2.225 54.258 52.037 -0.006 0.000 0.642 206 A CB -0.742 18.254 19.000 -0.007 0.000 0.816 206 A HN 0.554 nan 8.150 nan 0.000 0.453 207 I N 0.131 120.697 120.570 -0.008 0.000 2.567 207 I HA -0.235 3.935 4.170 0.001 0.000 0.257 207 I C 2.147 178.260 176.117 -0.006 0.000 1.184 207 I CA 1.486 62.781 61.300 -0.008 0.000 1.451 207 I CB -0.372 37.623 38.000 -0.010 0.000 1.089 207 I HN 0.615 nan 8.210 nan 0.000 0.441 208 I N -1.354 119.212 120.570 -0.006 0.000 3.444 208 I HA -0.059 4.112 4.170 0.001 0.000 0.287 208 I C 2.124 178.240 176.117 -0.002 0.000 1.302 208 I CA 0.882 62.179 61.300 -0.004 0.000 1.368 208 I CB -0.285 37.713 38.000 -0.004 0.000 1.048 208 I HN 0.114 nan 8.210 nan 0.000 0.487 209 S N 0.405 116.104 115.700 -0.002 0.000 2.593 209 S HA 0.326 4.796 4.470 0.001 0.000 0.217 209 S C 0.678 175.277 174.600 -0.001 0.000 0.966 209 S CA -0.429 57.770 58.200 -0.001 0.000 0.914 209 S CB -0.488 62.712 63.200 -0.000 0.000 0.776 209 S HN 0.458 nan 8.310 nan 0.000 0.523 210 L N 0.000 121.222 121.223 -0.002 0.000 2.949 210 L HA 0.000 4.341 4.340 0.001 0.000 0.249 210 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 210 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502