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 1dys_1_B DATA FIRST_RESID 3 DATA SEQUENCE GNPFSGRTLL VNSDYSSKLD QTRQAFLSRG DQTNAAKVKY VQEKVGTFYW DATA SEQUENCE ISNIFLLRDI DVAIQNARAA KARGENPIVG LVLYNLPDRD cSAGESSGEL DATA SEQUENCE KLSQNGLNRY KNEYVNPFAQ KLKAASDVQF AVILEPDAIG NMVTGTSAFc DATA SEQUENCE RNARGPQQEA IGYAISQLQA SHIHLYLDVA NGGWLGWADK LEPTAQEVAT DATA SEQUENCE ILQKAGNNAK IRGFSSNVSN YNPYSTSNPP PYTSGSPSPD ESRYATNIAN DATA SEQUENCE AMRQRGLPTQ FIIDQSRVAL SGARSEWGQW cNVNPAGFGQ PFTTNTNNPN DATA SEQUENCE VDAIVWVKPG GESDGQcGMG GAPAAGMWFD AYAQMLTQNA HDEIA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 3 G C 0.000 174.922 174.900 0.037 0.000 0.946 3 G CA 0.000 45.120 45.100 0.034 0.000 0.502 4 N N 1.134 119.872 118.700 0.064 0.000 2.442 4 N HA 0.308 5.039 4.740 -0.015 0.000 0.265 4 N C -0.697 174.840 175.510 0.044 0.000 1.138 4 N CA -1.944 51.173 53.050 0.112 0.000 0.956 4 N CB 1.652 40.234 38.487 0.157 0.000 1.067 4 N HN 0.156 nan 8.380 nan 0.000 0.474 5 P HA -0.061 nan 4.420 nan 0.000 0.226 5 P C 0.581 177.677 177.300 -0.339 0.000 1.153 5 P CA 1.033 63.885 63.100 -0.414 0.000 0.777 5 P CB 0.024 31.067 31.700 -1.094 0.000 0.794 6 F N -0.160 119.791 119.950 0.002 0.000 2.754 6 F HA 0.137 4.655 4.527 -0.015 0.000 0.297 6 F C 1.565 177.438 175.800 0.121 0.000 1.122 6 F CA 0.038 58.093 58.000 0.091 0.000 1.400 6 F CB -0.374 38.761 39.000 0.224 0.000 1.117 6 F HN -0.197 nan 8.300 nan 0.000 0.587 7 S N 0.404 116.237 115.700 0.222 0.000 2.546 7 S HA 0.310 4.771 4.470 -0.015 0.000 0.290 7 S C 1.298 175.960 174.600 0.102 0.000 1.262 7 S CA 0.690 58.976 58.200 0.144 0.000 1.083 7 S CB -0.181 63.075 63.200 0.093 0.000 0.859 7 S HN 0.808 nan 8.310 nan 0.000 0.495 8 G N 4.611 113.478 108.800 0.110 0.000 2.155 8 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.257 8 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.257 8 G C 0.151 175.101 174.900 0.083 0.000 0.983 8 G CA 0.535 45.683 45.100 0.081 0.000 0.676 8 G HN 0.784 nan 8.290 nan 0.000 0.528 9 R N -0.221 120.357 120.500 0.129 0.000 2.828 9 R HA 0.688 5.019 4.340 -0.015 0.000 0.264 9 R C 0.023 176.421 176.300 0.164 0.000 1.022 9 R CA -0.035 56.113 56.100 0.080 0.000 1.021 9 R CB 1.212 31.500 30.300 -0.020 0.000 1.163 9 R HN 0.284 nan 8.270 nan 0.000 0.494 10 T N -0.528 114.034 114.554 0.013 0.000 2.823 10 T HA 0.345 4.686 4.350 -0.015 0.000 0.279 10 T C -0.328 174.164 174.700 -0.346 0.000 0.998 10 T CA -0.884 61.187 62.100 -0.049 0.000 0.994 10 T CB 1.258 70.123 68.868 -0.005 0.000 0.960 10 T HN 0.242 nan 8.240 nan 0.000 0.448 11 L N 3.574 124.325 121.223 -0.787 0.000 2.418 11 L HA 0.412 4.743 4.340 -0.015 0.000 0.274 11 L C -0.148 176.556 176.870 -0.277 0.000 1.135 11 L CA -0.718 53.764 54.840 -0.596 0.000 0.870 11 L CB -0.055 41.567 42.059 -0.728 0.000 1.154 11 L HN 0.743 nan 8.230 nan 0.000 0.462 12 L N 5.819 126.937 121.223 -0.175 0.000 2.453 12 L HA 0.200 4.530 4.340 -0.015 0.000 0.272 12 L C -0.072 176.796 176.870 -0.004 0.000 1.182 12 L CA 0.394 55.192 54.840 -0.070 0.000 0.858 12 L CB 0.781 42.824 42.059 -0.027 0.000 1.120 12 L HN 0.462 nan 8.230 nan 0.000 0.474 13 V N 5.019 124.927 119.914 -0.008 0.000 2.673 13 V HA 0.003 4.113 4.120 -0.015 0.000 0.303 13 V C 0.535 176.648 176.094 0.032 0.000 1.046 13 V CA -0.245 62.051 62.300 -0.006 0.000 1.126 13 V CB 0.607 32.409 31.823 -0.036 0.000 0.934 13 V HN 0.867 nan 8.190 nan 0.000 0.487 14 N N 3.441 122.094 118.700 -0.078 0.000 2.415 14 N HA 0.048 4.779 4.740 -0.015 0.000 0.246 14 N C 1.223 176.669 175.510 -0.107 0.000 1.078 14 N CA 0.483 53.270 53.050 -0.439 0.000 0.942 14 N CB 1.440 39.631 38.487 -0.494 0.000 1.140 14 N HN 0.753 nan 8.380 nan 0.000 0.501 15 S N 2.224 117.942 115.700 0.030 0.000 2.423 15 S HA -0.176 4.285 4.470 -0.015 0.000 0.231 15 S C 1.329 175.966 174.600 0.062 0.000 1.014 15 S CA 1.032 59.277 58.200 0.075 0.000 0.965 15 S CB -0.099 63.179 63.200 0.131 0.000 0.785 15 S HN 0.657 nan 8.310 nan 0.000 0.495 16 D N 0.710 121.161 120.400 0.085 0.000 2.084 16 D HA -0.195 4.436 4.640 -0.015 0.000 0.196 16 D C 1.846 178.195 176.300 0.082 0.000 0.985 16 D CA 1.212 55.268 54.000 0.093 0.000 0.826 16 D CB -0.585 40.303 40.800 0.147 0.000 0.978 16 D HN 0.364 nan 8.370 nan 0.000 0.456 17 Y N 1.105 121.380 120.300 -0.042 0.000 2.097 17 Y HA -0.196 4.345 4.550 -0.015 0.000 0.282 17 Y C 2.609 178.479 175.900 -0.051 0.000 1.152 17 Y CA 1.889 59.984 58.100 -0.008 0.000 1.136 17 Y CB -1.206 37.297 38.460 0.071 0.000 0.975 17 Y HN 0.065 nan 8.280 nan 0.000 0.498 18 S N -0.779 114.873 115.700 -0.081 0.000 2.365 18 S HA -0.232 4.229 4.470 -0.015 0.000 0.225 18 S C 2.283 176.785 174.600 -0.162 0.000 1.039 18 S CA 2.040 60.134 58.200 -0.176 0.000 1.033 18 S CB -0.695 62.449 63.200 -0.094 0.000 0.887 18 S HN 0.617 nan 8.310 nan 0.000 0.447 19 S N 1.274 116.905 115.700 -0.113 0.000 2.382 19 S HA -0.055 4.406 4.470 -0.015 0.000 0.228 19 S C 1.825 176.290 174.600 -0.225 0.000 1.027 19 S CA 1.200 59.328 58.200 -0.121 0.000 0.991 19 S CB -0.303 62.854 63.200 -0.072 0.000 0.823 19 S HN 0.581 nan 8.310 nan 0.000 0.469 20 K N 0.977 121.161 120.400 -0.360 0.000 2.148 20 K HA 0.078 4.389 4.320 -0.015 0.000 0.204 20 K C 1.718 177.818 176.600 -0.834 0.000 1.050 20 K CA 0.729 56.560 56.287 -0.761 0.000 0.942 20 K CB -0.323 31.493 32.500 -1.140 0.000 0.724 20 K HN 0.302 nan 8.250 nan 0.000 0.446 21 L N 0.966 121.901 121.223 -0.479 0.000 2.456 21 L HA -0.148 4.183 4.340 -0.015 0.000 0.224 21 L C 1.696 178.557 176.870 -0.015 0.000 1.148 21 L CA 0.622 55.402 54.840 -0.100 0.000 0.825 21 L CB -0.263 41.733 42.059 -0.104 0.000 0.937 21 L HN 0.138 nan 8.230 nan 0.000 0.450 22 D N -0.182 120.165 120.400 -0.088 0.000 2.178 22 D HA -0.241 4.389 4.640 -0.015 0.000 0.202 22 D C 2.206 178.518 176.300 0.020 0.000 0.974 22 D CA 0.886 54.873 54.000 -0.021 0.000 0.841 22 D CB 0.186 40.961 40.800 -0.042 0.000 0.953 22 D HN 0.273 nan 8.370 nan 0.000 0.478 23 Q N -0.622 119.175 119.800 -0.004 0.000 2.135 23 Q HA -0.153 4.178 4.340 -0.015 0.000 0.204 23 Q C 1.609 177.689 176.000 0.133 0.000 0.981 23 Q CA 1.880 57.724 55.803 0.068 0.000 0.856 23 Q CB -0.007 28.781 28.738 0.083 0.000 0.902 23 Q HN 0.249 nan 8.270 nan 0.000 0.425 24 T N 0.335 115.016 114.554 0.213 0.000 2.777 24 T HA -0.142 4.199 4.350 -0.015 0.000 0.266 24 T C 1.673 176.483 174.700 0.184 0.000 1.040 24 T CA 1.270 63.484 62.100 0.189 0.000 1.141 24 T CB -0.259 68.820 68.868 0.352 0.000 0.868 24 T HN 0.335 nan 8.240 nan 0.000 0.444 25 R N 1.086 121.724 120.500 0.230 0.000 2.083 25 R HA -0.127 4.204 4.340 -0.015 0.000 0.237 25 R C 2.505 178.923 176.300 0.197 0.000 1.137 25 R CA 1.572 57.825 56.100 0.254 0.000 0.951 25 R CB -0.198 30.197 30.300 0.159 0.000 0.851 25 R HN 0.470 nan 8.270 nan 0.000 0.434 26 Q N -0.459 119.413 119.800 0.120 0.000 2.124 26 Q HA -0.131 4.200 4.340 -0.015 0.000 0.202 26 Q C 2.128 178.169 176.000 0.069 0.000 0.977 26 Q CA 1.585 57.440 55.803 0.086 0.000 0.850 26 Q CB -0.091 28.682 28.738 0.059 0.000 0.901 26 Q HN 0.465 nan 8.270 nan 0.000 0.429 27 A N 0.318 123.151 122.820 0.022 0.000 1.898 27 A HA -0.153 4.158 4.320 -0.015 0.000 0.216 27 A C 1.719 179.269 177.584 -0.056 0.000 1.181 27 A CA 1.021 53.023 52.037 -0.058 0.000 0.620 27 A CB -0.635 18.268 19.000 -0.161 0.000 0.819 27 A HN 0.271 nan 8.150 nan 0.000 0.442 28 F N 0.172 120.163 119.950 0.067 0.000 2.134 28 F HA -0.111 4.407 4.527 -0.015 0.000 0.299 28 F C 2.098 177.926 175.800 0.045 0.000 1.097 28 F CA 1.185 59.217 58.000 0.054 0.000 1.264 28 F CB -0.622 38.415 39.000 0.062 0.000 1.001 28 F HN 0.091 nan 8.300 nan 0.000 0.479 29 L N -0.397 120.964 121.223 0.230 0.000 2.131 29 L HA -0.220 4.110 4.340 -0.015 0.000 0.210 29 L C 2.542 179.472 176.870 0.100 0.000 1.092 29 L CA 1.530 56.455 54.840 0.140 0.000 0.759 29 L CB -0.939 41.186 42.059 0.109 0.000 0.903 29 L HN 0.225 nan 8.230 nan 0.000 0.435 30 S N -0.345 115.404 115.700 0.082 0.000 2.474 30 S HA -0.127 4.333 4.470 -0.015 0.000 0.235 30 S C 1.815 176.449 174.600 0.057 0.000 0.997 30 S CA 0.582 58.816 58.200 0.056 0.000 0.949 30 S CB -0.245 62.977 63.200 0.038 0.000 0.766 30 S HN 0.439 nan 8.310 nan 0.000 0.517 31 R N 0.513 121.060 120.500 0.079 0.000 2.393 31 R HA 0.294 4.625 4.340 -0.015 0.000 0.244 31 R C 1.242 177.590 176.300 0.081 0.000 0.920 31 R CA 0.325 56.471 56.100 0.076 0.000 1.076 31 R CB 0.049 30.403 30.300 0.091 0.000 1.119 31 R HN 0.541 nan 8.270 nan 0.000 0.524 32 G N 2.040 110.888 108.800 0.081 0.000 2.179 32 G HA2 -0.266 3.684 3.960 -0.015 0.000 0.257 32 G HA3 -0.266 3.684 3.960 -0.015 0.000 0.257 32 G C -0.307 174.636 174.900 0.073 0.000 1.010 32 G CA 0.442 45.583 45.100 0.067 0.000 0.736 32 G HN 0.363 nan 8.290 nan 0.000 0.513 33 D N 0.335 120.805 120.400 0.116 0.000 2.522 33 D HA 0.354 4.985 4.640 -0.015 0.000 0.218 33 D C 1.759 178.088 176.300 0.049 0.000 1.149 33 D CA -0.463 53.593 54.000 0.093 0.000 0.981 33 D CB 0.396 41.313 40.800 0.194 0.000 1.041 33 D HN 0.253 nan 8.370 nan 0.000 0.518 34 Q N 1.084 120.897 119.800 0.022 0.000 2.079 34 Q HA -0.087 4.243 4.340 -0.015 0.000 0.200 34 Q C 1.664 177.642 176.000 -0.037 0.000 0.974 34 Q CA 1.136 56.945 55.803 0.009 0.000 0.840 34 Q CB -0.412 28.333 28.738 0.012 0.000 0.898 34 Q HN 0.436 nan 8.270 nan 0.000 0.430 35 T N 2.154 116.668 114.554 -0.067 0.000 2.684 35 T HA -0.115 4.226 4.350 -0.015 0.000 0.267 35 T C 1.621 176.211 174.700 -0.182 0.000 1.036 35 T CA 1.449 63.490 62.100 -0.098 0.000 1.148 35 T CB -0.149 68.663 68.868 -0.093 0.000 0.863 35 T HN 0.267 nan 8.240 nan 0.000 0.436 36 N N 1.011 119.494 118.700 -0.361 0.000 2.216 36 N HA 0.075 4.806 4.740 -0.015 0.000 0.183 36 N C 2.183 177.388 175.510 -0.509 0.000 1.017 36 N CA 1.053 53.661 53.050 -0.737 0.000 0.861 36 N CB -0.428 37.006 38.487 -1.755 0.000 0.986 36 N HN 0.397 nan 8.380 nan 0.000 0.428 37 A N 1.355 124.056 122.820 -0.198 0.000 1.883 37 A HA -0.075 4.236 4.320 -0.015 0.000 0.217 37 A C 2.387 180.012 177.584 0.069 0.000 1.186 37 A CA 2.084 54.177 52.037 0.095 0.000 0.624 37 A CB -0.844 18.237 19.000 0.136 0.000 0.822 37 A HN 0.314 nan 8.150 nan 0.000 0.444 38 A N -0.458 122.374 122.820 0.020 0.000 1.933 38 A HA -0.155 4.156 4.320 -0.015 0.000 0.218 38 A C 2.097 179.725 177.584 0.073 0.000 1.175 38 A CA 1.818 53.882 52.037 0.045 0.000 0.628 38 A CB -0.426 18.586 19.000 0.020 0.000 0.814 38 A HN 0.561 nan 8.150 nan 0.000 0.444 39 K N -0.453 119.970 120.400 0.038 0.000 2.097 39 K HA -0.081 4.230 4.320 -0.015 0.000 0.206 39 K C 1.844 178.564 176.600 0.201 0.000 1.049 39 K CA 1.406 57.752 56.287 0.098 0.000 0.933 39 K CB -0.333 32.199 32.500 0.052 0.000 0.717 39 K HN 0.319 nan 8.250 nan 0.000 0.442 40 V N 1.696 121.730 119.914 0.199 0.000 2.343 40 V HA -0.262 3.849 4.120 -0.015 0.000 0.247 40 V C 2.320 178.506 176.094 0.155 0.000 1.051 40 V CA 1.717 64.169 62.300 0.253 0.000 1.036 40 V CB -0.377 31.638 31.823 0.320 0.000 0.654 40 V HN 0.326 nan 8.190 nan 0.000 0.451 41 K N -0.750 119.729 120.400 0.131 0.000 2.097 41 K HA -0.257 4.054 4.320 -0.015 0.000 0.206 41 K C 2.217 178.858 176.600 0.068 0.000 1.049 41 K CA 1.905 58.240 56.287 0.079 0.000 0.933 41 K CB -0.376 32.169 32.500 0.076 0.000 0.717 41 K HN 0.541 nan 8.250 nan 0.000 0.442 42 Y N 0.830 121.130 120.300 -0.001 0.000 2.128 42 Y HA -0.251 4.289 4.550 -0.016 0.000 0.284 42 Y C 1.806 177.665 175.900 -0.068 0.000 1.154 42 Y CA 1.677 59.761 58.100 -0.025 0.000 1.149 42 Y CB -0.213 38.240 38.460 -0.012 0.000 0.976 42 Y HN -0.148 nan 8.280 nan 0.000 0.505 43 V N 0.687 120.636 119.914 0.058 0.000 2.407 43 V HA -0.333 3.778 4.120 -0.015 0.000 0.248 43 V C 2.238 178.207 176.094 -0.209 0.000 1.055 43 V CA 2.205 64.425 62.300 -0.134 0.000 1.049 43 V CB -0.728 31.032 31.823 -0.105 0.000 0.662 43 V HN 0.477 nan 8.190 nan 0.000 0.455 44 Q N -0.388 119.327 119.800 -0.142 0.000 2.096 44 Q HA -0.242 4.088 4.340 -0.015 0.000 0.204 44 Q C 2.214 178.124 176.000 -0.150 0.000 0.982 44 Q CA 1.968 57.685 55.803 -0.143 0.000 0.850 44 Q CB -0.060 28.629 28.738 -0.081 0.000 0.901 44 Q HN 0.719 nan 8.270 nan 0.000 0.422 45 E N -0.529 119.563 120.200 -0.181 0.000 2.251 45 E HA -0.016 4.324 4.350 -0.015 0.000 0.194 45 E C 1.084 177.528 176.600 -0.260 0.000 0.964 45 E CA 0.495 56.785 56.400 -0.183 0.000 0.868 45 E CB 0.424 30.035 29.700 -0.148 0.000 0.828 45 E HN 0.057 nan 8.360 nan 0.000 0.481 46 K N 0.006 120.138 120.400 -0.446 0.000 2.440 46 K HA 0.185 4.495 4.320 -0.015 0.000 0.207 46 K C -0.551 175.782 176.600 -0.444 0.000 1.112 46 K CA -0.036 55.946 56.287 -0.509 0.000 1.036 46 K CB 1.955 33.907 32.500 -0.912 0.000 0.935 46 K HN -0.169 nan 8.250 nan 0.000 0.564 47 V N 1.868 121.523 119.914 -0.432 0.000 2.333 47 V HA 0.382 4.493 4.120 -0.015 0.000 0.274 47 V C 0.477 176.396 176.094 -0.290 0.000 1.028 47 V CA -1.102 60.930 62.300 -0.447 0.000 0.851 47 V CB 0.956 32.347 31.823 -0.721 0.000 1.000 47 V HN 0.258 nan 8.190 nan 0.000 0.456 48 G N 3.649 112.325 108.800 -0.207 0.000 2.483 48 G HA2 0.509 4.459 3.960 -0.015 0.000 0.248 48 G HA3 0.509 4.459 3.960 -0.015 0.000 0.248 48 G C -0.189 174.732 174.900 0.035 0.000 1.248 48 G CA 0.067 45.110 45.100 -0.094 0.000 0.838 48 G HN 0.625 nan 8.290 nan 0.000 0.566 49 T N 0.929 115.570 114.554 0.145 0.000 2.916 49 T HA 0.410 4.751 4.350 -0.015 0.000 0.305 49 T C -0.772 174.094 174.700 0.276 0.000 1.119 49 T CA -0.373 61.923 62.100 0.325 0.000 1.008 49 T CB 1.310 70.396 68.868 0.364 0.000 1.129 49 T HN 0.267 nan 8.240 nan 0.000 0.480 50 F N 1.558 121.606 119.950 0.163 0.000 2.450 50 F HA 0.369 4.888 4.527 -0.014 0.000 0.339 50 F C 0.189 176.102 175.800 0.188 0.000 1.146 50 F CA -0.466 57.640 58.000 0.176 0.000 1.267 50 F CB 0.305 39.346 39.000 0.070 0.000 1.178 50 F HN 0.463 nan 8.300 nan 0.000 0.585 51 Y N 0.919 121.382 120.300 0.272 0.000 2.341 51 Y HA 0.202 4.743 4.550 -0.015 0.000 0.340 51 Y C -0.729 175.360 175.900 0.315 0.000 0.997 51 Y CA -0.770 57.507 58.100 0.295 0.000 1.149 51 Y CB 0.458 39.014 38.460 0.161 0.000 1.171 51 Y HN 0.412 nan 8.280 nan 0.000 0.494 52 W N 5.071 126.578 121.300 0.345 0.000 2.332 52 W HA 0.371 5.022 4.660 -0.015 0.000 0.306 52 W C -0.638 176.094 176.519 0.353 0.000 1.149 52 W CA -0.733 56.812 57.345 0.333 0.000 1.271 52 W CB 0.610 30.224 29.460 0.258 0.000 1.243 52 W HN 0.271 nan 8.180 nan 0.000 0.459 53 I N 4.526 125.422 120.570 0.544 0.000 2.234 53 I HA 0.005 4.166 4.170 -0.015 0.000 0.287 53 I C 1.302 177.777 176.117 0.597 0.000 1.131 53 I CA -0.222 61.389 61.300 0.517 0.000 1.335 53 I CB -0.871 37.412 38.000 0.472 0.000 1.511 53 I HN 0.479 nan 8.210 nan 0.000 0.588 54 S N 2.700 118.721 115.700 0.536 0.000 2.593 54 S HA 0.089 4.550 4.470 -0.015 0.000 0.217 54 S C 0.486 175.215 174.600 0.215 0.000 0.966 54 S CA -0.245 58.229 58.200 0.457 0.000 0.914 54 S CB -0.415 63.111 63.200 0.542 0.000 0.776 54 S HN 0.723 nan 8.310 nan 0.000 0.523 55 N N -0.833 118.017 118.700 0.251 0.000 3.020 55 N HA 0.406 5.136 4.740 -0.015 0.000 0.248 55 N C 0.019 175.705 175.510 0.292 0.000 1.480 55 N CA -0.902 52.248 53.050 0.166 0.000 0.874 55 N CB -0.121 38.464 38.487 0.162 0.000 1.433 55 N HN -0.060 nan 8.380 nan 0.000 0.530 56 I N -0.689 120.038 120.570 0.262 0.000 2.315 56 I HA -0.074 4.087 4.170 -0.015 0.000 0.248 56 I C 1.648 177.922 176.117 0.262 0.000 1.117 56 I CA 0.944 62.430 61.300 0.310 0.000 1.404 56 I CB -0.283 37.859 38.000 0.237 0.000 1.071 56 I HN 0.508 nan 8.210 nan 0.000 0.419 57 F N 1.485 121.512 119.950 0.129 0.000 2.161 57 F HA -0.198 4.320 4.527 -0.015 0.000 0.300 57 F C 1.938 177.806 175.800 0.113 0.000 1.089 57 F CA 1.603 59.665 58.000 0.103 0.000 1.282 57 F CB -0.120 38.933 39.000 0.089 0.000 1.010 57 F HN -0.083 nan 8.300 nan 0.000 0.485 58 L N 0.122 121.521 121.223 0.293 0.000 2.610 58 L HA -0.072 4.259 4.340 -0.015 0.000 0.232 58 L C 1.917 178.845 176.870 0.096 0.000 1.149 58 L CA -0.007 54.964 54.840 0.219 0.000 0.872 58 L CB -0.512 41.753 42.059 0.344 0.000 0.992 58 L HN 0.242 nan 8.230 nan 0.000 0.447 59 L N 0.176 121.434 121.223 0.058 0.000 2.261 59 L HA -0.212 4.119 4.340 -0.015 0.000 0.216 59 L C 2.805 179.588 176.870 -0.144 0.000 1.114 59 L CA 1.210 56.013 54.840 -0.062 0.000 0.777 59 L CB -0.512 41.514 42.059 -0.056 0.000 0.910 59 L HN 0.450 nan 8.230 nan 0.000 0.440 60 R N -0.923 119.476 120.500 -0.169 0.000 2.189 60 R HA -0.125 4.206 4.340 -0.015 0.000 0.223 60 R C 1.175 177.402 176.300 -0.122 0.000 1.092 60 R CA 1.268 57.260 56.100 -0.179 0.000 0.989 60 R CB -0.502 29.636 30.300 -0.271 0.000 0.876 60 R HN 0.215 nan 8.270 nan 0.000 0.457 61 D N 1.214 121.575 120.400 -0.065 0.000 2.310 61 D HA -0.001 4.630 4.640 -0.015 0.000 0.212 61 D C 1.815 178.032 176.300 -0.138 0.000 0.965 61 D CA 0.671 54.667 54.000 -0.007 0.000 0.879 61 D CB 0.008 40.900 40.800 0.152 0.000 0.921 61 D HN 0.307 nan 8.370 nan 0.000 0.510 62 I N 0.910 121.353 120.570 -0.211 0.000 2.226 62 I HA -0.224 3.937 4.170 -0.015 0.000 0.245 62 I C 1.726 177.704 176.117 -0.231 0.000 1.100 62 I CA 1.008 62.119 61.300 -0.314 0.000 1.374 62 I CB -0.048 37.670 38.000 -0.471 0.000 1.057 62 I HN -0.096 nan 8.210 nan 0.000 0.413 63 D N 0.385 120.680 120.400 -0.174 0.000 2.178 63 D HA -0.113 4.518 4.640 -0.015 0.000 0.202 63 D C 2.366 178.601 176.300 -0.109 0.000 0.974 63 D CA 1.075 55.001 54.000 -0.124 0.000 0.841 63 D CB -0.097 40.642 40.800 -0.103 0.000 0.953 63 D HN 0.196 nan 8.370 nan 0.000 0.478 64 V N 1.629 121.478 119.914 -0.108 0.000 2.358 64 V HA -0.192 3.918 4.120 -0.015 0.000 0.246 64 V C 2.602 178.612 176.094 -0.140 0.000 1.047 64 V CA 1.698 63.956 62.300 -0.069 0.000 1.035 64 V CB -0.661 31.168 31.823 0.011 0.000 0.658 64 V HN 0.166 nan 8.190 nan 0.000 0.452 65 A N -0.299 122.312 122.820 -0.348 0.000 1.930 65 A HA -0.146 4.165 4.320 -0.015 0.000 0.217 65 A C 2.189 179.617 177.584 -0.260 0.000 1.175 65 A CA 1.689 53.384 52.037 -0.570 0.000 0.627 65 A CB -0.499 17.878 19.000 -1.040 0.000 0.815 65 A HN 0.490 nan 8.150 nan 0.000 0.443 66 I N -0.708 119.764 120.570 -0.164 0.000 2.179 66 I HA -0.312 3.849 4.170 -0.015 0.000 0.242 66 I C 2.812 178.877 176.117 -0.086 0.000 1.088 66 I CA 1.861 63.111 61.300 -0.083 0.000 1.357 66 I CB -0.261 37.732 38.000 -0.012 0.000 1.051 66 I HN 0.547 nan 8.210 nan 0.000 0.409 67 Q N 0.936 120.691 119.800 -0.075 0.000 2.096 67 Q HA -0.246 4.085 4.340 -0.015 0.000 0.204 67 Q C 1.889 177.860 176.000 -0.049 0.000 0.982 67 Q CA 1.937 57.708 55.803 -0.054 0.000 0.850 67 Q CB 0.021 28.734 28.738 -0.041 0.000 0.901 67 Q HN 0.459 nan 8.270 nan 0.000 0.422 68 N N 0.190 118.861 118.700 -0.048 0.000 2.244 68 N HA -0.090 4.641 4.740 -0.015 0.000 0.183 68 N C 1.476 176.955 175.510 -0.051 0.000 1.016 68 N CA 1.259 54.295 53.050 -0.024 0.000 0.866 68 N CB -0.378 38.129 38.487 0.033 0.000 0.980 68 N HN 0.379 nan 8.380 nan 0.000 0.430 69 A N 1.024 123.789 122.820 -0.092 0.000 2.014 69 A HA -0.021 4.290 4.320 -0.015 0.000 0.218 69 A C 2.239 179.760 177.584 -0.106 0.000 1.163 69 A CA 0.856 52.818 52.037 -0.124 0.000 0.652 69 A CB -0.190 18.688 19.000 -0.205 0.000 0.808 69 A HN 0.183 nan 8.150 nan 0.000 0.449 70 R N -0.773 119.675 120.500 -0.087 0.000 2.100 70 R HA 0.105 4.436 4.340 -0.015 0.000 0.220 70 R C 2.465 178.732 176.300 -0.055 0.000 1.091 70 R CA 0.941 56.998 56.100 -0.071 0.000 0.986 70 R CB -0.314 29.949 30.300 -0.061 0.000 0.888 70 R HN 0.464 nan 8.270 nan 0.000 0.444 71 A N 1.211 124.003 122.820 -0.046 0.000 1.933 71 A HA -0.099 4.212 4.320 -0.015 0.000 0.218 71 A C 2.296 179.858 177.584 -0.037 0.000 1.175 71 A CA 1.716 53.732 52.037 -0.036 0.000 0.628 71 A CB -0.542 18.442 19.000 -0.026 0.000 0.814 71 A HN 0.382 nan 8.150 nan 0.000 0.444 72 A N 0.839 123.632 122.820 -0.044 0.000 1.872 72 A HA -0.111 4.200 4.320 -0.015 0.000 0.214 72 A C 2.038 179.593 177.584 -0.048 0.000 1.187 72 A CA 2.060 54.070 52.037 -0.045 0.000 0.614 72 A CB -0.459 18.509 19.000 -0.053 0.000 0.826 72 A HN 0.630 nan 8.150 nan 0.000 0.442 73 K N 0.149 120.514 120.400 -0.058 0.000 2.362 73 K HA 0.224 4.535 4.320 -0.015 0.000 0.200 73 K C 1.477 178.050 176.600 -0.045 0.000 1.046 73 K CA 1.460 57.713 56.287 -0.057 0.000 0.952 73 K CB -0.326 32.131 32.500 -0.071 0.000 0.753 73 K HN 0.242 nan 8.250 nan 0.000 0.466 74 A N 1.851 124.646 122.820 -0.042 0.000 2.123 74 A HA -0.018 4.293 4.320 -0.015 0.000 0.214 74 A C 1.835 179.402 177.584 -0.029 0.000 1.152 74 A CA 0.594 52.611 52.037 -0.034 0.000 0.728 74 A CB -0.453 18.527 19.000 -0.032 0.000 0.814 74 A HN 0.533 nan 8.150 nan 0.000 0.464 75 R N -1.364 119.118 120.500 -0.029 0.000 2.356 75 R HA 0.358 4.689 4.340 -0.015 0.000 0.234 75 R C 0.991 177.277 176.300 -0.023 0.000 0.929 75 R CA 0.806 56.891 56.100 -0.024 0.000 1.084 75 R CB -0.352 29.933 30.300 -0.024 0.000 1.105 75 R HN 0.604 nan 8.270 nan 0.000 0.515 76 G N 0.524 109.309 108.800 -0.026 0.000 2.179 76 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.220 76 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.220 76 G C -0.305 174.580 174.900 -0.024 0.000 0.990 76 G CA -0.013 45.073 45.100 -0.023 0.000 0.646 76 G HN 0.492 nan 8.290 nan 0.000 0.517 77 E N -0.061 120.121 120.200 -0.030 0.000 2.322 77 E HA 0.485 4.826 4.350 -0.015 0.000 0.257 77 E C 0.007 176.583 176.600 -0.040 0.000 1.155 77 E CA -0.652 55.729 56.400 -0.031 0.000 0.936 77 E CB 0.758 30.436 29.700 -0.036 0.000 1.130 77 E HN 0.189 nan 8.360 nan 0.000 0.465 78 N N 1.666 120.342 118.700 -0.040 0.000 2.804 78 N HA 0.214 4.945 4.740 -0.015 0.000 0.251 78 N C -2.688 172.779 175.510 -0.072 0.000 1.250 78 N CA -1.483 51.537 53.050 -0.051 0.000 0.820 78 N CB 0.973 39.442 38.487 -0.030 0.000 1.156 78 N HN 0.258 nan 8.380 nan 0.000 0.512 79 P HA 0.358 nan 4.420 nan 0.000 0.285 79 P C -0.875 176.306 177.300 -0.199 0.000 1.269 79 P CA -0.568 62.446 63.100 -0.143 0.000 0.844 79 P CB 2.297 33.912 31.700 -0.141 0.000 1.094 80 I N 0.897 121.321 120.570 -0.244 0.000 2.533 80 I HA 0.293 4.454 4.170 -0.015 0.000 0.290 80 I C -1.177 174.758 176.117 -0.302 0.000 1.056 80 I CA -1.206 59.906 61.300 -0.314 0.000 1.057 80 I CB 2.037 39.787 38.000 -0.416 0.000 1.240 80 I HN -0.043 nan 8.210 nan 0.000 0.423 81 V N 6.940 126.656 119.914 -0.331 0.000 2.406 81 V HA 0.508 4.619 4.120 -0.015 0.000 0.272 81 V C 0.805 176.731 176.094 -0.280 0.000 1.043 81 V CA -0.307 61.841 62.300 -0.255 0.000 0.915 81 V CB 1.064 32.723 31.823 -0.273 0.000 0.988 81 V HN 0.867 nan 8.190 nan 0.000 0.466 82 G N 5.470 113.966 108.800 -0.507 0.000 2.338 82 G HA2 0.656 4.607 3.960 -0.015 0.000 0.298 82 G HA3 0.656 4.607 3.960 -0.015 0.000 0.298 82 G C -0.923 173.624 174.900 -0.588 0.000 1.140 82 G CA -0.421 43.855 45.100 -1.373 0.000 0.860 82 G HN 0.582 nan 8.290 nan 0.000 0.470 83 L N 1.900 123.028 121.223 -0.158 0.000 2.381 83 L HA 0.475 4.806 4.340 -0.015 0.000 0.268 83 L C -0.562 176.538 176.870 0.382 0.000 0.997 83 L CA -1.218 53.748 54.840 0.210 0.000 0.818 83 L CB 2.641 44.810 42.059 0.182 0.000 1.310 83 L HN 0.190 nan 8.230 nan 0.000 0.416 84 V N 3.643 123.689 119.914 0.220 0.000 2.347 84 V HA 0.303 4.414 4.120 -0.015 0.000 0.280 84 V C -0.066 176.172 176.094 0.240 0.000 1.021 84 V CA -0.399 61.887 62.300 -0.024 0.000 0.847 84 V CB 1.733 33.053 31.823 -0.839 0.000 0.990 84 V HN 0.511 nan 8.190 nan 0.000 0.444 85 L N 6.355 127.714 121.223 0.226 0.000 2.283 85 L HA 0.472 4.803 4.340 -0.015 0.000 0.287 85 L C -1.163 175.940 176.870 0.389 0.000 1.073 85 L CA -0.326 54.682 54.840 0.279 0.000 0.822 85 L CB 0.203 42.137 42.059 -0.207 0.000 1.186 85 L HN 0.761 nan 8.230 nan 0.000 0.436 86 Y N 5.730 126.225 120.300 0.325 0.000 2.517 86 Y HA 0.350 4.890 4.550 -0.017 0.000 0.346 86 Y C -0.628 175.331 175.900 0.099 0.000 1.113 86 Y CA -0.958 57.268 58.100 0.210 0.000 1.295 86 Y CB 0.510 39.129 38.460 0.266 0.000 1.094 86 Y HN 0.690 nan 8.280 nan 0.000 0.608 87 N N 3.798 122.450 118.700 -0.080 0.000 2.453 87 N HA 0.110 4.841 4.740 -0.015 0.000 0.267 87 N C -1.535 173.896 175.510 -0.132 0.000 1.482 87 N CA -0.145 52.700 53.050 -0.342 0.000 0.841 87 N CB 0.247 38.158 38.487 -0.959 0.000 1.408 87 N HN 0.481 nan 8.380 nan 0.000 0.490 88 L N 1.998 123.113 121.223 -0.180 0.000 2.514 88 L HA 0.299 4.630 4.340 -0.015 0.000 0.280 88 L C -1.873 174.815 176.870 -0.304 0.000 1.223 88 L CA -0.874 53.708 54.840 -0.431 0.000 0.864 88 L CB 0.070 41.954 42.059 -0.292 0.000 1.118 88 L HN 0.157 nan 8.230 nan 0.000 0.494 89 P HA 0.041 nan 4.420 nan 0.000 0.265 89 P C -0.644 176.571 177.300 -0.141 0.000 1.193 89 P CA 0.131 63.127 63.100 -0.175 0.000 0.765 89 P CB 0.278 31.881 31.700 -0.162 0.000 0.823 90 D N -0.604 119.769 120.400 -0.045 0.000 2.708 90 D HA -0.203 4.428 4.640 -0.015 0.000 0.236 90 D C 0.308 176.629 176.300 0.035 0.000 1.146 90 D CA 0.865 54.892 54.000 0.045 0.000 0.662 90 D CB -1.283 39.419 40.800 -0.164 0.000 1.059 90 D HN 0.478 nan 8.370 nan 0.000 0.428 91 R N 1.011 121.500 120.500 -0.018 0.000 2.585 91 R HA 0.022 4.352 4.340 -0.015 0.000 0.275 91 R C 0.105 176.430 176.300 0.041 0.000 1.018 91 R CA 0.378 56.452 56.100 -0.043 0.000 1.072 91 R CB 0.361 30.559 30.300 -0.170 0.000 0.953 91 R HN 0.101 nan 8.270 nan 0.000 0.419 92 D N 2.510 122.955 120.400 0.075 0.000 2.812 92 D HA -0.176 4.455 4.640 -0.015 0.000 0.237 92 D C 1.216 177.596 176.300 0.133 0.000 1.162 92 D CA 1.016 55.078 54.000 0.103 0.000 0.740 92 D CB -1.260 39.587 40.800 0.079 0.000 1.000 92 D HN 0.788 nan 8.370 nan 0.000 0.416 93 c N -0.889 117.811 118.600 0.167 0.000 2.419 93 c HA -0.144 4.416 4.570 -0.015 0.000 0.283 93 c C 2.774 177.026 174.090 0.271 0.000 1.373 93 c CA 0.706 57.218 56.329 0.306 0.000 1.781 93 c CB -1.104 41.519 42.510 0.188 0.000 1.886 93 c HN 0.577 nan 8.230 nan 0.000 0.520 94 S N 2.706 118.505 115.700 0.165 0.000 2.387 94 S HA -0.138 4.323 4.470 -0.015 0.000 0.230 94 S C 2.029 176.672 174.600 0.071 0.000 1.035 94 S CA 1.598 59.866 58.200 0.112 0.000 1.014 94 S CB -0.898 62.345 63.200 0.071 0.000 0.836 94 S HN 1.061 nan 8.310 nan 0.000 0.466 95 A N 0.977 123.829 122.820 0.053 0.000 2.168 95 A HA 0.461 4.772 4.320 -0.015 0.000 0.215 95 A C 1.986 179.525 177.584 -0.075 0.000 1.152 95 A CA 1.081 53.124 52.037 0.010 0.000 0.716 95 A CB -1.165 17.846 19.000 0.018 0.000 0.794 95 A HN 1.570 nan 8.150 nan 0.000 0.465 96 G N -1.787 106.924 108.800 -0.148 0.000 2.194 96 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.236 96 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.236 96 G C -0.046 174.198 174.900 -1.092 0.000 0.987 96 G CA 0.444 45.267 45.100 -0.462 0.000 0.635 96 G HN 0.918 nan 8.290 nan 0.000 0.520 97 E N -0.147 119.641 120.200 -0.686 0.000 2.380 97 E HA 0.509 4.850 4.350 -0.015 0.000 0.281 97 E C -0.308 176.253 176.600 -0.064 0.000 0.999 97 E CA -0.070 56.007 56.400 -0.539 0.000 0.800 97 E CB 1.089 30.609 29.700 -0.301 0.000 1.228 97 E HN 0.342 nan 8.360 nan 0.000 0.436 98 S N 0.794 116.561 115.700 0.112 0.000 2.558 98 S HA -0.025 4.436 4.470 -0.015 0.000 0.293 98 S C 1.163 175.777 174.600 0.023 0.000 1.292 98 S CA 0.705 58.966 58.200 0.100 0.000 1.063 98 S CB 0.454 63.697 63.200 0.071 0.000 0.831 98 S HN 0.551 nan 8.310 nan 0.000 0.499 99 S N 3.478 119.184 115.700 0.011 0.000 2.562 99 S HA 0.247 4.708 4.470 -0.015 0.000 0.221 99 S C 0.881 175.461 174.600 -0.033 0.000 0.975 99 S CA 0.136 58.336 58.200 -0.000 0.000 0.918 99 S CB -0.200 63.013 63.200 0.021 0.000 0.772 99 S HN 0.843 nan 8.310 nan 0.000 0.531 100 G N 1.249 110.009 108.800 -0.066 0.000 3.016 100 G HA2 0.500 4.451 3.960 -0.015 0.000 0.270 100 G HA3 0.500 4.451 3.960 -0.015 0.000 0.270 100 G C 0.261 175.137 174.900 -0.041 0.000 1.352 100 G CA -0.246 44.805 45.100 -0.083 0.000 1.060 100 G HN 0.280 nan 8.290 nan 0.000 0.538 101 E N -1.150 119.029 120.200 -0.035 0.000 2.358 101 E HA 0.047 4.388 4.350 -0.015 0.000 0.195 101 E C 0.249 176.848 176.600 -0.001 0.000 1.010 101 E CA 0.227 56.623 56.400 -0.007 0.000 0.856 101 E CB -0.049 29.658 29.700 0.011 0.000 0.795 101 E HN 0.213 nan 8.360 nan 0.000 0.504 102 L N 1.754 122.967 121.223 -0.016 0.000 2.307 102 L HA 0.429 4.760 4.340 -0.015 0.000 0.282 102 L C -0.031 176.838 176.870 -0.002 0.000 1.051 102 L CA -0.643 54.197 54.840 -0.002 0.000 0.804 102 L CB 1.352 43.414 42.059 0.004 0.000 1.197 102 L HN -0.058 nan 8.230 nan 0.000 0.431 103 K N 3.093 123.501 120.400 0.013 0.000 2.371 103 K HA 0.385 4.695 4.320 -0.015 0.000 0.251 103 K C 0.479 177.082 176.600 0.005 0.000 0.934 103 K CA -0.806 55.500 56.287 0.031 0.000 0.798 103 K CB 2.825 35.362 32.500 0.062 0.000 1.204 103 K HN 0.470 nan 8.250 nan 0.000 0.427 104 L N 0.937 122.148 121.223 -0.020 0.000 2.131 104 L HA -0.201 4.130 4.340 -0.015 0.000 0.210 104 L C 2.138 178.997 176.870 -0.020 0.000 1.092 104 L CA 1.611 56.422 54.840 -0.049 0.000 0.759 104 L CB -0.298 41.697 42.059 -0.105 0.000 0.903 104 L HN 0.737 nan 8.230 nan 0.000 0.435 105 S N -1.337 114.368 115.700 0.009 0.000 2.555 105 S HA -0.114 4.347 4.470 -0.015 0.000 0.230 105 S C 1.152 175.762 174.600 0.017 0.000 0.978 105 S CA 0.329 58.539 58.200 0.018 0.000 0.934 105 S CB -0.164 63.062 63.200 0.042 0.000 0.766 105 S HN 0.523 nan 8.310 nan 0.000 0.533 106 Q N 1.657 121.467 119.800 0.016 0.000 2.354 106 Q HA 0.358 4.689 4.340 -0.015 0.000 0.372 106 Q C -0.311 175.696 176.000 0.012 0.000 0.923 106 Q CA -0.352 55.460 55.803 0.016 0.000 1.123 106 Q CB -0.231 28.520 28.738 0.021 0.000 1.298 106 Q HN 0.648 nan 8.270 nan 0.000 0.419 107 N N 0.143 118.845 118.700 0.005 0.000 2.735 107 N HA -0.217 4.513 4.740 -0.015 0.000 0.248 107 N C 0.744 176.258 175.510 0.007 0.000 1.083 107 N CA 0.146 53.197 53.050 0.002 0.000 0.703 107 N CB -0.430 38.061 38.487 0.006 0.000 1.005 107 N HN 0.652 nan 8.380 nan 0.000 0.550 108 G N 0.471 109.271 108.800 0.000 0.000 2.408 108 G HA2 -0.204 3.746 3.960 -0.015 0.000 0.217 108 G HA3 -0.204 3.746 3.960 -0.015 0.000 0.217 108 G C 1.346 176.256 174.900 0.017 0.000 1.150 108 G CA 0.867 45.971 45.100 0.007 0.000 0.776 108 G HN 0.311 nan 8.290 nan 0.000 0.542 109 L N 1.296 122.508 121.223 -0.019 0.000 1.989 109 L HA -0.071 4.260 4.340 -0.015 0.000 0.211 109 L C 2.300 179.183 176.870 0.021 0.000 1.071 109 L CA 2.239 57.070 54.840 -0.014 0.000 0.749 109 L CB -1.094 40.934 42.059 -0.051 0.000 0.890 109 L HN 0.302 nan 8.230 nan 0.000 0.431 110 N N -1.191 117.504 118.700 -0.008 0.000 2.120 110 N HA -0.180 4.551 4.740 -0.015 0.000 0.188 110 N C 1.843 177.362 175.510 0.016 0.000 1.024 110 N CA 1.257 54.294 53.050 -0.023 0.000 0.852 110 N CB -0.097 38.376 38.487 -0.024 0.000 1.003 110 N HN 0.324 nan 8.380 nan 0.000 0.424 111 R N -0.349 120.183 120.500 0.053 0.000 2.096 111 R HA -0.161 4.170 4.340 -0.015 0.000 0.235 111 R C 1.933 178.322 176.300 0.148 0.000 1.127 111 R CA 1.133 57.282 56.100 0.082 0.000 0.968 111 R CB -0.379 29.968 30.300 0.078 0.000 0.861 111 R HN 0.383 nan 8.270 nan 0.000 0.440 112 Y N 1.939 122.258 120.300 0.031 0.000 2.145 112 Y HA -0.209 4.332 4.550 -0.014 0.000 0.286 112 Y C 1.862 177.838 175.900 0.127 0.000 1.145 112 Y CA 1.535 59.694 58.100 0.098 0.000 1.148 112 Y CB 0.074 38.561 38.460 0.045 0.000 0.981 112 Y HN -0.135 nan 8.280 nan 0.000 0.507 113 K N -0.221 120.229 120.400 0.083 0.000 2.002 113 K HA -0.157 4.154 4.320 -0.015 0.000 0.209 113 K C 1.635 178.223 176.600 -0.019 0.000 1.048 113 K CA 1.613 57.832 56.287 -0.112 0.000 0.930 113 K CB -0.229 31.972 32.500 -0.499 0.000 0.714 113 K HN 0.378 nan 8.250 nan 0.000 0.438 114 N N 0.671 119.360 118.700 -0.018 0.000 2.395 114 N HA -0.057 4.674 4.740 -0.015 0.000 0.175 114 N C 1.054 176.583 175.510 0.032 0.000 1.029 114 N CA 0.879 53.935 53.050 0.010 0.000 0.897 114 N CB 0.316 38.801 38.487 -0.003 0.000 0.991 114 N HN 0.324 nan 8.380 nan 0.000 0.441 115 E N -1.362 118.875 120.200 0.061 0.000 2.489 115 E HA 0.041 4.382 4.350 -0.015 0.000 0.204 115 E C 0.519 177.202 176.600 0.137 0.000 1.006 115 E CA -0.022 56.428 56.400 0.084 0.000 0.936 115 E CB 0.550 30.309 29.700 0.098 0.000 1.002 115 E HN 0.281 nan 8.360 nan 0.000 0.488 116 Y N -0.149 120.130 120.300 -0.035 0.000 2.808 116 Y HA 0.047 4.589 4.550 -0.014 0.000 0.244 116 Y C 1.905 177.749 175.900 -0.093 0.000 1.033 116 Y CA 0.389 58.454 58.100 -0.059 0.000 1.415 116 Y CB -0.135 38.264 38.460 -0.103 0.000 1.420 116 Y HN -0.235 nan 8.280 nan 0.000 0.484 117 V N 1.837 121.531 119.914 -0.367 0.000 2.295 117 V HA -0.290 3.821 4.120 -0.015 0.000 0.246 117 V C 1.949 177.936 176.094 -0.177 0.000 1.049 117 V CA 2.260 64.326 62.300 -0.391 0.000 1.024 117 V CB -0.825 30.858 31.823 -0.233 0.000 0.648 117 V HN 0.447 nan 8.190 nan 0.000 0.447 118 N N 0.334 119.007 118.700 -0.044 0.000 2.043 118 N HA -0.118 4.613 4.740 -0.015 0.000 0.193 118 N C -0.409 175.071 175.510 -0.050 0.000 1.037 118 N CA 2.051 55.090 53.050 -0.018 0.000 0.851 118 N CB -1.870 36.638 38.487 0.035 0.000 1.027 118 N HN 0.401 nan 8.380 nan 0.000 0.422 119 P HA -0.091 nan 4.420 nan 0.000 0.218 119 P C 1.491 178.739 177.300 -0.085 0.000 1.149 119 P CA 0.776 63.836 63.100 -0.067 0.000 0.817 119 P CB -0.129 31.536 31.700 -0.058 0.000 0.785 120 F N 1.569 121.329 119.950 -0.316 0.000 2.075 120 F HA -0.091 4.427 4.527 -0.016 0.000 0.297 120 F C 2.361 177.969 175.800 -0.320 0.000 1.113 120 F CA 1.488 59.269 58.000 -0.365 0.000 1.218 120 F CB -1.118 37.561 39.000 -0.535 0.000 0.984 120 F HN -0.100 nan 8.300 nan 0.000 0.472 121 A N -0.039 122.807 122.820 0.045 0.000 1.933 121 A HA -0.273 4.038 4.320 -0.015 0.000 0.218 121 A C 2.240 179.768 177.584 -0.093 0.000 1.175 121 A CA 1.766 53.766 52.037 -0.062 0.000 0.628 121 A CB -1.104 17.816 19.000 -0.134 0.000 0.814 121 A HN 0.652 nan 8.150 nan 0.000 0.444 122 Q N -0.053 119.698 119.800 -0.082 0.000 2.084 122 Q HA -0.225 4.106 4.340 -0.015 0.000 0.202 122 Q C 1.887 177.833 176.000 -0.091 0.000 0.978 122 Q CA 1.997 57.755 55.803 -0.075 0.000 0.844 122 Q CB -0.213 28.488 28.738 -0.062 0.000 0.898 122 Q HN 0.653 nan 8.270 nan 0.000 0.426 123 K N -0.130 120.188 120.400 -0.136 0.000 2.097 123 K HA -0.120 4.190 4.320 -0.015 0.000 0.205 123 K C 2.059 178.554 176.600 -0.176 0.000 1.050 123 K CA 1.101 57.293 56.287 -0.159 0.000 0.938 123 K CB -0.004 32.357 32.500 -0.232 0.000 0.718 123 K HN 0.160 nan 8.250 nan 0.000 0.442 124 L N 1.446 122.493 121.223 -0.292 0.000 2.093 124 L HA -0.134 4.197 4.340 -0.015 0.000 0.208 124 L C 1.942 178.818 176.870 0.010 0.000 1.085 124 L CA 1.672 56.248 54.840 -0.439 0.000 0.755 124 L CB -0.218 41.400 42.059 -0.735 0.000 0.904 124 L HN 0.022 nan 8.230 nan 0.000 0.435 125 K N -0.850 119.553 120.400 0.005 0.000 2.097 125 K HA -0.037 4.274 4.320 -0.015 0.000 0.205 125 K C 2.132 178.775 176.600 0.072 0.000 1.050 125 K CA 1.150 57.499 56.287 0.103 0.000 0.938 125 K CB -0.309 32.202 32.500 0.017 0.000 0.718 125 K HN 0.280 nan 8.250 nan 0.000 0.442 126 A N 1.260 124.094 122.820 0.022 0.000 2.070 126 A HA -0.009 4.302 4.320 -0.015 0.000 0.220 126 A C 1.555 179.151 177.584 0.019 0.000 1.159 126 A CA 1.373 53.411 52.037 0.002 0.000 0.656 126 A CB -0.287 18.702 19.000 -0.018 0.000 0.800 126 A HN 0.265 nan 8.150 nan 0.000 0.453 127 A N 0.633 123.510 122.820 0.096 0.000 3.157 127 A HA 0.472 4.782 4.320 -0.015 0.000 0.276 127 A C 1.368 179.031 177.584 0.131 0.000 1.524 127 A CA 0.370 52.497 52.037 0.151 0.000 1.236 127 A CB -0.688 18.512 19.000 0.333 0.000 1.173 127 A HN 0.577 nan 8.150 nan 0.000 0.595 128 S N 0.579 116.210 115.700 -0.115 0.000 2.453 128 S HA -0.131 4.330 4.470 -0.015 0.000 0.231 128 S C 1.244 175.656 174.600 -0.314 0.000 1.005 128 S CA 0.922 58.857 58.200 -0.443 0.000 0.949 128 S CB -0.235 62.776 63.200 -0.316 0.000 0.774 128 S HN 0.764 nan 8.310 nan 0.000 0.510 129 D N 1.431 121.737 120.400 -0.156 0.000 2.347 129 D HA 0.013 4.644 4.640 -0.015 0.000 0.215 129 D C 0.364 176.586 176.300 -0.130 0.000 0.976 129 D CA 0.196 54.122 54.000 -0.122 0.000 0.884 129 D CB -0.241 40.503 40.800 -0.093 0.000 0.915 129 D HN 0.312 nan 8.370 nan 0.000 0.526 130 V N 1.204 121.039 119.914 -0.133 0.000 2.513 130 V HA 0.184 4.295 4.120 -0.015 0.000 0.299 130 V C -0.001 175.885 176.094 -0.347 0.000 1.035 130 V CA -0.912 61.201 62.300 -0.312 0.000 0.889 130 V CB 1.977 33.486 31.823 -0.523 0.000 0.988 130 V HN -0.020 nan 8.190 nan 0.000 0.440 131 Q N 3.239 122.801 119.800 -0.397 0.000 2.256 131 Q HA 0.536 4.867 4.340 -0.015 0.000 0.254 131 Q C -1.263 174.447 176.000 -0.483 0.000 0.916 131 Q CA 0.007 55.661 55.803 -0.248 0.000 0.932 131 Q CB 1.628 30.279 28.738 -0.145 0.000 1.207 131 Q HN 0.576 nan 8.270 nan 0.000 0.426 132 F N 0.441 120.372 119.950 -0.032 0.000 2.520 132 F HA 0.597 5.115 4.527 -0.015 0.000 0.322 132 F C 0.071 175.870 175.800 -0.000 0.000 1.103 132 F CA -1.043 56.905 58.000 -0.085 0.000 0.926 132 F CB 1.804 40.722 39.000 -0.138 0.000 1.154 132 F HN 0.461 nan 8.300 nan 0.000 0.453 133 A N 2.979 125.885 122.820 0.144 0.000 2.273 133 A HA 0.745 5.055 4.320 -0.015 0.000 0.315 133 A C -1.262 176.524 177.584 0.336 0.000 1.256 133 A CA -0.616 51.587 52.037 0.276 0.000 0.851 133 A CB 0.584 19.771 19.000 0.313 0.000 1.172 133 A HN 0.536 nan 8.150 nan 0.000 0.508 134 V N 4.767 124.903 119.914 0.371 0.000 2.357 134 V HA 0.303 4.414 4.120 -0.015 0.000 0.284 134 V C -0.054 176.240 176.094 0.334 0.000 1.018 134 V CA -0.223 62.266 62.300 0.315 0.000 0.841 134 V CB 1.248 33.163 31.823 0.153 0.000 0.991 134 V HN 0.786 nan 8.190 nan 0.000 0.437 135 I N 5.972 126.740 120.570 0.330 0.000 2.325 135 I HA 0.296 4.457 4.170 -0.015 0.000 0.291 135 I C -0.307 175.842 176.117 0.053 0.000 1.019 135 I CA -0.185 61.201 61.300 0.143 0.000 1.302 135 I CB 1.047 39.009 38.000 -0.064 0.000 1.401 135 I HN 0.397 nan 8.210 nan 0.000 0.485 136 L N 7.341 128.591 121.223 0.046 0.000 2.257 136 L HA 0.271 4.602 4.340 -0.015 0.000 0.290 136 L C 0.115 177.014 176.870 0.049 0.000 1.044 136 L CA -0.607 54.254 54.840 0.035 0.000 0.810 136 L CB 0.361 42.429 42.059 0.017 0.000 1.193 136 L HN 0.557 nan 8.230 nan 0.000 0.425 137 E N 1.744 122.007 120.200 0.105 0.000 2.596 137 E HA -0.180 4.161 4.350 -0.015 0.000 0.154 137 E C -2.283 174.374 176.600 0.096 0.000 1.849 137 E CA 0.033 56.535 56.400 0.170 0.000 0.629 137 E CB -0.970 28.819 29.700 0.148 0.000 1.066 137 E HN 0.374 nan 8.360 nan 0.000 0.334 138 P HA -0.031 nan 4.420 nan 0.000 0.265 138 P C 0.333 177.649 177.300 0.026 0.000 1.193 138 P CA 0.337 63.409 63.100 -0.048 0.000 0.765 138 P CB 0.487 32.077 31.700 -0.183 0.000 0.823 139 D N 1.104 121.465 120.400 -0.064 0.000 3.067 139 D HA -0.258 4.373 4.640 -0.015 0.000 0.216 139 D C 1.272 177.460 176.300 -0.187 0.000 1.162 139 D CA 1.618 55.505 54.000 -0.189 0.000 0.960 139 D CB -1.348 39.422 40.800 -0.049 0.000 1.129 139 D HN 0.442 nan 8.370 nan 0.000 0.408 140 A N 0.201 122.977 122.820 -0.073 0.000 1.877 140 A HA -0.102 4.209 4.320 -0.015 0.000 0.216 140 A C 2.437 179.944 177.584 -0.127 0.000 1.186 140 A CA 1.481 53.482 52.037 -0.060 0.000 0.620 140 A CB -0.457 18.530 19.000 -0.021 0.000 0.822 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 I N -0.288 120.187 120.570 -0.159 0.000 2.286 141 I HA -0.217 3.943 4.170 -0.015 0.000 0.248 141 I C 2.670 178.611 176.117 -0.294 0.000 1.115 141 I CA 1.060 62.254 61.300 -0.177 0.000 1.392 141 I CB -0.572 37.344 38.000 -0.140 0.000 1.065 141 I HN 0.420 nan 8.210 nan 0.000 0.418 142 G N 0.829 109.278 108.800 -0.586 0.000 2.446 142 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.217 142 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.217 142 G C 1.456 176.141 174.900 -0.358 0.000 1.168 142 G CA 0.691 45.136 45.100 -1.092 0.000 0.771 142 G HN 0.318 nan 8.290 nan 0.000 0.551 143 N N 0.190 118.803 118.700 -0.146 0.000 2.223 143 N HA -0.035 4.696 4.740 -0.015 0.000 0.185 143 N C 2.330 177.883 175.510 0.072 0.000 1.016 143 N CA 0.938 54.083 53.050 0.158 0.000 0.863 143 N CB -0.210 38.354 38.487 0.129 0.000 0.983 143 N HN 0.347 nan 8.380 nan 0.000 0.429 144 M N 0.078 119.667 119.600 -0.017 0.000 2.099 144 M HA -0.096 4.375 4.480 -0.015 0.000 0.262 144 M C 2.172 178.475 176.300 0.005 0.000 1.067 144 M CA 1.060 56.351 55.300 -0.016 0.000 1.124 144 M CB -0.114 32.459 32.600 -0.044 0.000 1.353 144 M HN -0.113 nan 8.290 nan 0.000 0.410 145 V N -0.035 119.875 119.914 -0.006 0.000 2.358 145 V HA -0.210 3.901 4.120 -0.015 0.000 0.246 145 V C 2.415 178.557 176.094 0.079 0.000 1.047 145 V CA 2.283 64.597 62.300 0.022 0.000 1.035 145 V CB -0.914 30.905 31.823 -0.006 0.000 0.658 145 V HN 0.662 nan 8.190 nan 0.000 0.452 146 T N -2.690 111.958 114.554 0.157 0.000 3.001 146 T HA 0.248 4.589 4.350 -0.015 0.000 0.251 146 T C 1.085 175.871 174.700 0.142 0.000 1.040 146 T CA 0.491 62.699 62.100 0.180 0.000 0.985 146 T CB 0.096 69.153 68.868 0.315 0.000 1.011 146 T HN 0.428 nan 8.240 nan 0.000 0.509 147 G N 1.727 110.615 108.800 0.146 0.000 2.343 147 G HA2 0.398 4.349 3.960 -0.015 0.000 0.254 147 G HA3 0.398 4.349 3.960 -0.015 0.000 0.254 147 G C 0.767 175.708 174.900 0.068 0.000 1.277 147 G CA 0.230 45.398 45.100 0.112 0.000 0.909 147 G HN 0.438 nan 8.290 nan 0.000 0.502 148 T N -1.114 113.473 114.554 0.055 0.000 3.040 148 T HA 0.258 4.599 4.350 -0.015 0.000 0.266 148 T C 1.341 176.066 174.700 0.042 0.000 1.005 148 T CA 0.320 62.443 62.100 0.039 0.000 0.906 148 T CB -0.031 68.852 68.868 0.026 0.000 1.082 148 T HN 0.705 nan 8.240 nan 0.000 0.531 149 S N 0.819 116.555 115.700 0.060 0.000 2.593 149 S HA 0.658 5.119 4.470 -0.015 0.000 0.269 149 S C 1.806 176.454 174.600 0.080 0.000 1.334 149 S CA -0.251 57.993 58.200 0.074 0.000 1.015 149 S CB 1.065 64.326 63.200 0.102 0.000 0.912 149 S HN 0.406 nan 8.310 nan 0.000 0.541 150 A N 1.635 124.505 122.820 0.084 0.000 1.908 150 A HA -0.002 4.309 4.320 -0.015 0.000 0.218 150 A C 1.795 179.433 177.584 0.089 0.000 1.181 150 A CA 1.491 53.572 52.037 0.073 0.000 0.627 150 A CB -1.168 17.876 19.000 0.073 0.000 0.818 150 A HN 0.932 nan 8.150 nan 0.000 0.445 151 F N 0.318 120.268 119.950 -0.001 0.000 2.095 151 F HA -0.257 4.263 4.527 -0.013 0.000 0.298 151 F C 2.545 178.343 175.800 -0.003 0.000 1.104 151 F CA 1.718 59.716 58.000 -0.003 0.000 1.232 151 F CB -0.666 38.333 39.000 -0.002 0.000 0.987 151 F HN 0.309 nan 8.300 nan 0.000 0.475 152 c N 0.422 119.056 118.600 0.056 0.000 2.440 152 c HA -0.103 4.458 4.570 -0.015 0.000 0.278 152 c C 2.800 176.845 174.090 -0.075 0.000 1.295 152 c CA 0.846 57.157 56.329 -0.029 0.000 1.738 152 c CB -1.169 41.380 42.510 0.066 0.000 1.987 152 c HN 0.417 nan 8.230 nan 0.000 0.492 153 R N 0.870 121.349 120.500 -0.036 0.000 2.096 153 R HA -0.106 4.225 4.340 -0.015 0.000 0.235 153 R C 1.729 177.983 176.300 -0.076 0.000 1.127 153 R CA 1.623 57.700 56.100 -0.038 0.000 0.968 153 R CB -0.454 29.840 30.300 -0.011 0.000 0.861 153 R HN 0.622 nan 8.270 nan 0.000 0.440 154 N N 0.280 118.912 118.700 -0.112 0.000 2.309 154 N HA -0.089 4.642 4.740 -0.015 0.000 0.182 154 N C 1.445 176.837 175.510 -0.196 0.000 1.018 154 N CA 1.060 54.024 53.050 -0.143 0.000 0.876 154 N CB 0.080 38.483 38.487 -0.140 0.000 0.972 154 N HN 0.214 nan 8.380 nan 0.000 0.434 155 A N 0.302 122.958 122.820 -0.273 0.000 2.123 155 A HA 0.065 4.376 4.320 -0.015 0.000 0.214 155 A C 1.994 179.478 177.584 -0.167 0.000 1.152 155 A CA 0.380 52.256 52.037 -0.269 0.000 0.728 155 A CB -0.213 18.569 19.000 -0.363 0.000 0.814 155 A HN 0.139 nan 8.150 nan 0.000 0.464 156 R N 0.089 120.514 120.500 -0.125 0.000 2.094 156 R HA -0.143 4.188 4.340 -0.015 0.000 0.239 156 R C 2.196 178.451 176.300 -0.075 0.000 1.137 156 R CA 2.140 58.188 56.100 -0.085 0.000 0.943 156 R CB -0.851 29.414 30.300 -0.058 0.000 0.850 156 R HN 0.403 nan 8.270 nan 0.000 0.433 157 G N 0.434 109.192 108.800 -0.070 0.000 2.459 157 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.217 157 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.217 157 G C -0.949 173.915 174.900 -0.060 0.000 1.183 157 G CA 0.755 45.822 45.100 -0.055 0.000 0.776 157 G HN 0.379 nan 8.290 nan 0.000 0.552 158 P HA -0.064 nan 4.420 nan 0.000 0.216 158 P C 1.892 179.129 177.300 -0.105 0.000 1.150 158 P CA 1.208 64.255 63.100 -0.088 0.000 0.837 158 P CB -0.037 31.599 31.700 -0.107 0.000 0.786 159 Q N -0.626 119.101 119.800 -0.122 0.000 2.119 159 Q HA -0.176 4.155 4.340 -0.015 0.000 0.201 159 Q C 2.319 178.270 176.000 -0.082 0.000 0.972 159 Q CA 1.212 56.934 55.803 -0.136 0.000 0.847 159 Q CB -0.399 28.258 28.738 -0.134 0.000 0.903 159 Q HN 0.440 nan 8.270 nan 0.000 0.433 160 Q N 0.561 120.328 119.800 -0.055 0.000 2.079 160 Q HA -0.203 4.128 4.340 -0.015 0.000 0.200 160 Q C 1.942 177.942 176.000 0.000 0.000 0.974 160 Q CA 1.251 57.040 55.803 -0.024 0.000 0.840 160 Q CB -0.059 28.667 28.738 -0.021 0.000 0.898 160 Q HN 0.380 nan 8.270 nan 0.000 0.430 161 E N 0.570 120.768 120.200 -0.005 0.000 2.077 161 E HA -0.216 4.124 4.350 -0.015 0.000 0.193 161 E C 1.923 178.570 176.600 0.079 0.000 0.989 161 E CA 1.015 57.432 56.400 0.028 0.000 0.800 161 E CB -0.069 29.634 29.700 0.006 0.000 0.746 161 E HN 0.348 nan 8.360 nan 0.000 0.452 162 A N 0.929 123.770 122.820 0.035 0.000 1.902 162 A HA -0.149 4.162 4.320 -0.015 0.000 0.217 162 A C 2.150 179.884 177.584 0.250 0.000 1.181 162 A CA 1.329 53.440 52.037 0.123 0.000 0.623 162 A CB -0.545 18.328 19.000 -0.212 0.000 0.818 162 A HN 0.335 nan 8.150 nan 0.000 0.443 163 I N -0.469 120.164 120.570 0.105 0.000 2.286 163 I HA -0.137 4.023 4.170 -0.015 0.000 0.245 163 I C 2.704 178.877 176.117 0.093 0.000 1.104 163 I CA 0.929 62.298 61.300 0.116 0.000 1.397 163 I CB -0.658 37.370 38.000 0.046 0.000 1.072 163 I HN 0.387 nan 8.210 nan 0.000 0.417 164 G N 0.294 109.140 108.800 0.076 0.000 2.440 164 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.218 164 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.218 164 G C 1.640 176.579 174.900 0.065 0.000 1.154 164 G CA 0.847 45.979 45.100 0.052 0.000 0.767 164 G HN 0.355 nan 8.290 nan 0.000 0.552 165 Y N 2.038 122.354 120.300 0.027 0.000 2.128 165 Y HA -0.091 4.450 4.550 -0.016 0.000 0.284 165 Y C 2.975 178.868 175.900 -0.011 0.000 1.154 165 Y CA 1.667 59.779 58.100 0.020 0.000 1.149 165 Y CB -0.526 37.968 38.460 0.056 0.000 0.976 165 Y HN 0.265 nan 8.280 nan 0.000 0.505 166 A N 0.475 123.314 122.820 0.031 0.000 1.873 166 A HA -0.244 4.067 4.320 -0.015 0.000 0.218 166 A C 2.307 179.763 177.584 -0.212 0.000 1.193 166 A CA 2.351 54.317 52.037 -0.119 0.000 0.629 166 A CB -1.300 17.709 19.000 0.015 0.000 0.826 166 A HN 0.592 nan 8.150 nan 0.000 0.447 167 I N 0.579 121.068 120.570 -0.135 0.000 2.163 167 I HA -0.284 3.877 4.170 -0.015 0.000 0.243 167 I C 2.913 178.918 176.117 -0.188 0.000 1.085 167 I CA 1.689 62.900 61.300 -0.148 0.000 1.347 167 I CB -0.332 37.609 38.000 -0.099 0.000 1.044 167 I HN 0.540 nan 8.210 nan 0.000 0.408 168 S N 0.503 116.080 115.700 -0.205 0.000 2.400 168 S HA -0.220 4.241 4.470 -0.015 0.000 0.232 168 S C 1.813 176.240 174.600 -0.287 0.000 1.025 168 S CA 1.010 59.075 58.200 -0.223 0.000 0.993 168 S CB -0.298 62.778 63.200 -0.207 0.000 0.808 168 S HN 0.453 nan 8.310 nan 0.000 0.478 169 Q N 0.321 119.882 119.800 -0.398 0.000 2.403 169 Q HA 0.360 4.691 4.340 -0.015 0.000 0.203 169 Q C 0.509 176.354 176.000 -0.259 0.000 0.932 169 Q CA 0.287 55.873 55.803 -0.361 0.000 0.945 169 Q CB 0.027 28.471 28.738 -0.489 0.000 1.045 169 Q HN 0.585 nan 8.270 nan 0.000 0.511 170 L N 1.338 122.417 121.223 -0.240 0.000 3.168 170 L HA 0.219 4.549 4.340 -0.015 0.000 0.277 170 L C -0.260 176.489 176.870 -0.200 0.000 1.308 170 L CA -0.121 54.586 54.840 -0.221 0.000 0.976 170 L CB 0.658 42.574 42.059 -0.238 0.000 1.383 170 L HN -0.214 nan 8.230 nan 0.000 0.572 171 Q N 1.799 121.498 119.800 -0.168 0.000 2.509 171 Q HA 0.675 5.006 4.340 -0.015 0.000 0.230 171 Q C -0.337 175.597 176.000 -0.110 0.000 1.089 171 Q CA 0.002 55.721 55.803 -0.140 0.000 0.901 171 Q CB 2.148 30.814 28.738 -0.118 0.000 1.208 171 Q HN 0.377 nan 8.270 nan 0.000 0.529 172 A N 0.818 123.563 122.820 -0.125 0.000 2.594 172 A HA 0.507 4.817 4.320 -0.015 0.000 0.291 172 A C 0.719 178.266 177.584 -0.061 0.000 1.105 172 A CA -0.128 51.884 52.037 -0.042 0.000 0.694 172 A CB 0.977 20.009 19.000 0.054 0.000 1.291 172 A HN 0.495 nan 8.150 nan 0.000 0.410 173 S N 0.151 115.878 115.700 0.046 0.000 2.474 173 S HA -0.159 4.301 4.470 -0.015 0.000 0.235 173 S C 1.117 175.721 174.600 0.007 0.000 0.997 173 S CA 1.793 60.005 58.200 0.021 0.000 0.949 173 S CB -0.543 62.687 63.200 0.049 0.000 0.766 173 S HN 1.090 nan 8.310 nan 0.000 0.517 174 H N -0.020 118.951 119.070 -0.165 0.000 2.652 174 H HA 0.487 5.034 4.556 -0.015 0.000 0.274 174 H C 0.076 175.245 175.328 -0.264 0.000 1.021 174 H CA -0.826 55.139 56.048 -0.137 0.000 1.187 174 H CB -0.477 29.277 29.762 -0.012 0.000 1.505 174 H HN 0.433 nan 8.280 nan 0.000 0.530 175 I N 3.170 123.331 120.570 -0.682 0.000 2.382 175 I HA 0.205 4.365 4.170 -0.015 0.000 0.286 175 I C -0.528 175.191 176.117 -0.662 0.000 1.002 175 I CA -0.662 60.303 61.300 -0.559 0.000 1.135 175 I CB 1.298 39.009 38.000 -0.482 0.000 1.288 175 I HN 0.115 nan 8.210 nan 0.000 0.448 176 H N 7.360 126.392 119.070 -0.063 0.000 2.638 176 H HA 0.461 5.007 4.556 -0.015 0.000 0.317 176 H C -0.691 174.573 175.328 -0.106 0.000 1.006 176 H CA -0.625 55.357 56.048 -0.110 0.000 1.222 176 H CB 1.624 31.355 29.762 -0.052 0.000 1.419 176 H HN 0.377 nan 8.280 nan 0.000 0.489 177 L N 3.893 125.002 121.223 -0.189 0.000 2.289 177 L HA 0.300 4.631 4.340 -0.015 0.000 0.285 177 L C -0.692 175.949 176.870 -0.382 0.000 1.049 177 L CA -0.689 54.051 54.840 -0.167 0.000 0.804 177 L CB 0.600 42.553 42.059 -0.177 0.000 1.195 177 L HN 0.483 nan 8.230 nan 0.000 0.428 178 Y N 3.406 123.689 120.300 -0.030 0.000 2.376 178 Y HA 0.309 4.849 4.550 -0.015 0.000 0.326 178 Y C -0.180 175.672 175.900 -0.080 0.000 0.970 178 Y CA -0.781 57.267 58.100 -0.086 0.000 1.248 178 Y CB 1.689 40.158 38.460 0.015 0.000 1.117 178 Y HN 0.366 nan 8.280 nan 0.000 0.476 179 L N 3.914 125.126 121.223 -0.018 0.000 2.360 179 L HA 0.231 4.562 4.340 -0.015 0.000 0.276 179 L C 0.014 176.962 176.870 0.131 0.000 1.121 179 L CA -0.107 54.772 54.840 0.064 0.000 0.845 179 L CB 0.312 42.425 42.059 0.091 0.000 1.143 179 L HN 0.597 nan 8.230 nan 0.000 0.452 180 D N 2.634 123.073 120.400 0.064 0.000 2.414 180 D HA 0.256 4.887 4.640 -0.015 0.000 0.242 180 D C 0.334 176.645 176.300 0.018 0.000 1.129 180 D CA 0.360 54.381 54.000 0.035 0.000 0.885 180 D CB 0.851 41.640 40.800 -0.018 0.000 1.198 180 D HN 0.402 nan 8.370 nan 0.000 0.437 181 V N 1.472 121.404 119.914 0.031 0.000 2.778 181 V HA 0.707 4.818 4.120 -0.015 0.000 0.356 181 V C 0.831 176.955 176.094 0.049 0.000 1.283 181 V CA 0.191 62.492 62.300 0.001 0.000 1.247 181 V CB -0.721 31.084 31.823 -0.030 0.000 1.408 181 V HN 0.869 nan 8.190 nan 0.000 0.620 182 A N 2.192 124.980 122.820 -0.055 0.000 5.295 182 A HA -0.276 4.035 4.320 -0.015 0.000 0.313 182 A C 0.416 178.042 177.584 0.069 0.000 1.912 182 A CA 2.126 54.109 52.037 -0.090 0.000 0.714 182 A CB -1.939 16.817 19.000 -0.406 0.000 1.319 182 A HN 2.154 nan 8.150 nan 0.000 0.375 183 N N -2.513 116.174 118.700 -0.021 0.000 2.825 183 N HA 0.558 5.289 4.740 -0.015 0.000 0.253 183 N C 0.753 175.836 175.510 -0.710 0.000 1.426 183 N CA 0.424 53.388 53.050 -0.142 0.000 0.851 183 N CB 0.791 39.269 38.487 -0.016 0.000 1.470 183 N HN 1.300 nan 8.380 nan 0.000 0.517 184 G N -0.936 107.330 108.800 -0.891 0.000 2.462 184 G HA2 -0.129 3.821 3.960 -0.015 0.000 0.220 184 G HA3 -0.129 3.821 3.960 -0.015 0.000 0.220 184 G C 1.115 175.316 174.900 -1.165 0.000 1.121 184 G CA 0.787 45.162 45.100 -1.208 0.000 0.758 184 G HN 0.720 nan 8.290 nan 0.000 0.559 185 G N -1.027 106.884 108.800 -1.482 0.000 2.534 185 G HA2 -0.115 3.836 3.960 -0.015 0.000 0.217 185 G HA3 -0.115 3.836 3.960 -0.015 0.000 0.217 185 G C 1.416 175.860 174.900 -0.761 0.000 1.128 185 G CA 0.748 44.398 45.100 -2.417 0.000 0.784 185 G HN 0.374 nan 8.290 nan 0.000 0.542 186 W N 0.195 121.147 121.300 -0.580 0.000 2.780 186 W HA 0.350 5.008 4.660 -0.002 0.000 0.272 186 W C 1.474 177.959 176.519 -0.057 0.000 1.116 186 W CA 0.481 57.705 57.345 -0.202 0.000 1.600 186 W CB -0.199 29.153 29.460 -0.179 0.000 1.086 186 W HN 0.067 nan 8.180 nan 0.000 0.584 187 L N 0.300 121.579 121.223 0.093 0.000 2.808 187 L HA 0.348 4.679 4.340 -0.015 0.000 0.246 187 L C 1.874 178.802 176.870 0.095 0.000 1.153 187 L CA 0.489 55.394 54.840 0.109 0.000 0.956 187 L CB -0.210 41.883 42.059 0.057 0.000 1.270 187 L HN 0.013 nan 8.230 nan 0.000 0.528 188 G N -1.055 107.603 108.800 -0.236 0.000 3.088 188 G HA2 -0.007 3.944 3.960 -0.015 0.000 0.217 188 G HA3 -0.007 3.944 3.960 -0.015 0.000 0.217 188 G C -0.088 174.740 174.900 -0.120 0.000 1.159 188 G CA -0.425 44.591 45.100 -0.141 0.000 0.760 188 G HN 0.100 nan 8.290 nan 0.000 0.550 189 W N -0.281 121.031 121.300 0.021 0.000 2.137 189 W HA 0.455 5.106 4.660 -0.014 0.000 0.344 189 W C 1.505 178.067 176.519 0.071 0.000 1.286 189 W CA -0.195 57.186 57.345 0.060 0.000 1.240 189 W CB 1.025 30.512 29.460 0.046 0.000 1.141 189 W HN 0.054 nan 8.180 nan 0.000 0.579 190 A N 1.543 124.564 122.820 0.335 0.000 1.917 190 A HA -0.302 4.009 4.320 -0.015 0.000 0.219 190 A C 1.697 179.389 177.584 0.181 0.000 1.182 190 A CA 2.189 54.350 52.037 0.206 0.000 0.633 190 A CB -0.850 18.255 19.000 0.176 0.000 0.819 190 A HN 0.739 nan 8.150 nan 0.000 0.448 191 D N -1.262 119.255 120.400 0.195 0.000 2.363 191 D HA -0.039 4.592 4.640 -0.015 0.000 0.226 191 D C 1.178 177.557 176.300 0.131 0.000 1.020 191 D CA 0.654 54.730 54.000 0.128 0.000 0.892 191 D CB -0.075 40.776 40.800 0.085 0.000 0.900 191 D HN 0.398 nan 8.370 nan 0.000 0.531 192 K N -0.137 120.373 120.400 0.184 0.000 2.380 192 K HA 0.234 4.545 4.320 -0.015 0.000 0.198 192 K C 2.048 178.726 176.600 0.129 0.000 1.070 192 K CA -0.155 56.230 56.287 0.163 0.000 1.040 192 K CB 0.710 33.355 32.500 0.241 0.000 0.903 192 K HN 0.196 nan 8.250 nan 0.000 0.549 193 L N 1.289 122.589 121.223 0.129 0.000 2.017 193 L HA -0.152 4.178 4.340 -0.015 0.000 0.208 193 L C 2.310 179.206 176.870 0.043 0.000 1.073 193 L CA 1.314 56.210 54.840 0.092 0.000 0.745 193 L CB -0.271 41.840 42.059 0.086 0.000 0.894 193 L HN 0.109 nan 8.230 nan 0.000 0.432 194 E N -0.112 120.115 120.200 0.046 0.000 2.047 194 E HA -0.156 4.184 4.350 -0.015 0.000 0.191 194 E C -0.107 176.504 176.600 0.018 0.000 0.987 194 E CA 1.283 57.699 56.400 0.027 0.000 0.799 194 E CB -1.365 28.354 29.700 0.032 0.000 0.752 194 E HN 0.393 nan 8.360 nan 0.000 0.449 195 P HA -0.093 nan 4.420 nan 0.000 0.216 195 P C 1.408 178.708 177.300 -0.000 0.000 1.150 195 P CA 1.616 64.728 63.100 0.019 0.000 0.837 195 P CB -0.110 31.612 31.700 0.036 0.000 0.786 196 T N -0.581 113.970 114.554 -0.005 0.000 2.708 196 T HA -0.139 4.202 4.350 -0.015 0.000 0.266 196 T C 1.905 176.559 174.700 -0.077 0.000 1.037 196 T CA 1.667 63.739 62.100 -0.046 0.000 1.146 196 T CB -0.973 67.869 68.868 -0.044 0.000 0.865 196 T HN 0.050 nan 8.240 nan 0.000 0.435 197 A N 1.093 123.873 122.820 -0.067 0.000 1.933 197 A HA -0.178 4.133 4.320 -0.015 0.000 0.218 197 A C 2.253 179.822 177.584 -0.025 0.000 1.175 197 A CA 1.987 53.985 52.037 -0.065 0.000 0.628 197 A CB -0.743 18.234 19.000 -0.038 0.000 0.814 197 A HN 0.549 nan 8.150 nan 0.000 0.444 198 Q N -0.613 119.179 119.800 -0.013 0.000 2.084 198 Q HA -0.228 4.103 4.340 -0.015 0.000 0.202 198 Q C 1.976 177.973 176.000 -0.005 0.000 0.978 198 Q CA 1.980 57.782 55.803 -0.003 0.000 0.844 198 Q CB -0.166 28.573 28.738 0.001 0.000 0.898 198 Q HN 0.644 nan 8.270 nan 0.000 0.426 199 E N -0.719 119.471 120.200 -0.016 0.000 2.077 199 E HA -0.144 4.197 4.350 -0.015 0.000 0.193 199 E C 1.808 178.404 176.600 -0.006 0.000 0.989 199 E CA 1.339 57.728 56.400 -0.017 0.000 0.800 199 E CB -0.159 29.521 29.700 -0.034 0.000 0.746 199 E HN 0.263 nan 8.360 nan 0.000 0.452 200 V N 0.670 120.582 119.914 -0.003 0.000 2.332 200 V HA -0.301 3.810 4.120 -0.015 0.000 0.248 200 V C 2.304 178.426 176.094 0.047 0.000 1.055 200 V CA 1.907 64.234 62.300 0.045 0.000 1.038 200 V CB -0.913 30.953 31.823 0.072 0.000 0.651 200 V HN 0.454 nan 8.190 nan 0.000 0.450 201 A N -0.535 122.304 122.820 0.031 0.000 1.873 201 A HA -0.215 4.096 4.320 -0.015 0.000 0.215 201 A C 2.404 179.998 177.584 0.017 0.000 1.186 201 A CA 2.441 54.495 52.037 0.027 0.000 0.616 201 A CB -1.020 17.993 19.000 0.021 0.000 0.823 201 A HN 0.488 nan 8.150 nan 0.000 0.442 202 T N 0.512 115.072 114.554 0.010 0.000 2.684 202 T HA -0.149 4.192 4.350 -0.015 0.000 0.267 202 T C 1.786 176.490 174.700 0.007 0.000 1.036 202 T CA 1.724 63.827 62.100 0.006 0.000 1.148 202 T CB -0.465 68.404 68.868 0.001 0.000 0.863 202 T HN 0.426 nan 8.240 nan 0.000 0.436 203 I N 0.526 121.102 120.570 0.009 0.000 2.286 203 I HA -0.126 4.035 4.170 -0.015 0.000 0.248 203 I C 2.203 178.326 176.117 0.010 0.000 1.115 203 I CA 1.137 62.443 61.300 0.011 0.000 1.392 203 I CB -0.352 37.657 38.000 0.014 0.000 1.065 203 I HN 0.198 nan 8.210 nan 0.000 0.418 204 L N -0.102 121.128 121.223 0.012 0.000 2.156 204 L HA -0.197 4.134 4.340 -0.015 0.000 0.208 204 L C 2.639 179.508 176.870 -0.002 0.000 1.095 204 L CA 1.163 56.004 54.840 0.001 0.000 0.770 204 L CB -0.528 41.535 42.059 0.005 0.000 0.914 204 L HN 0.293 nan 8.230 nan 0.000 0.439 205 Q N 0.235 120.037 119.800 0.004 0.000 2.061 205 Q HA -0.261 4.070 4.340 -0.015 0.000 0.204 205 Q C 2.152 178.154 176.000 0.003 0.000 0.984 205 Q CA 1.626 57.430 55.803 0.002 0.000 0.846 205 Q CB -0.171 28.570 28.738 0.004 0.000 0.902 205 Q HN 0.437 nan 8.270 nan 0.000 0.421 206 K N 0.363 120.767 120.400 0.007 0.000 2.209 206 K HA -0.091 4.220 4.320 -0.015 0.000 0.204 206 K C 1.988 178.597 176.600 0.016 0.000 1.048 206 K CA 0.984 57.279 56.287 0.015 0.000 0.940 206 K CB -0.106 32.406 32.500 0.020 0.000 0.729 206 K HN 0.165 nan 8.250 nan 0.000 0.451 207 A N 1.112 123.933 122.820 0.001 0.000 2.067 207 A HA 0.130 4.441 4.320 -0.015 0.000 0.219 207 A C 0.923 178.490 177.584 -0.029 0.000 1.158 207 A CA 1.216 53.242 52.037 -0.019 0.000 0.661 207 A CB -0.272 18.706 19.000 -0.036 0.000 0.801 207 A HN 0.393 nan 8.150 nan 0.000 0.452 208 G N -2.036 106.753 108.800 -0.019 0.000 2.428 208 G HA2 -0.064 3.887 3.960 -0.015 0.000 0.681 208 G HA3 -0.064 3.887 3.960 -0.015 0.000 0.681 208 G C 0.110 174.997 174.900 -0.022 0.000 1.340 208 G CA -0.052 45.036 45.100 -0.020 0.000 0.915 208 G HN 0.038 nan 8.290 nan 0.000 0.645 209 N N 0.118 118.807 118.700 -0.018 0.000 2.060 209 N HA -0.137 4.594 4.740 -0.015 0.000 0.195 209 N C 1.544 177.040 175.510 -0.023 0.000 1.028 209 N CA 1.680 54.720 53.050 -0.017 0.000 0.861 209 N CB -0.031 38.447 38.487 -0.014 0.000 1.029 209 N HN 0.519 nan 8.380 nan 0.000 0.428 210 N N 0.424 119.107 118.700 -0.029 0.000 2.230 210 N HA 0.114 4.845 4.740 -0.015 0.000 0.202 210 N C -0.408 175.074 175.510 -0.047 0.000 1.119 210 N CA -0.100 52.930 53.050 -0.034 0.000 0.851 210 N CB 0.487 38.954 38.487 -0.033 0.000 0.990 210 N HN 0.120 nan 8.380 nan 0.000 0.497 211 A N 1.901 124.691 122.820 -0.051 0.000 2.454 211 A HA 0.252 4.563 4.320 -0.015 0.000 0.260 211 A C 0.671 178.212 177.584 -0.072 0.000 1.106 211 A CA 0.007 52.004 52.037 -0.068 0.000 0.780 211 A CB 0.303 19.264 19.000 -0.065 0.000 1.044 211 A HN 0.147 nan 8.150 nan 0.000 0.498 212 K N 2.472 122.817 120.400 -0.092 0.000 2.400 212 K HA 0.817 5.128 4.320 -0.015 0.000 0.246 212 K C -0.861 175.653 176.600 -0.145 0.000 0.995 212 K CA -0.508 55.716 56.287 -0.104 0.000 0.840 212 K CB 1.684 34.127 32.500 -0.095 0.000 1.293 212 K HN 0.801 nan 8.250 nan 0.000 0.445 213 I N -2.692 117.767 120.570 -0.184 0.000 2.934 213 I HA 0.476 4.637 4.170 -0.015 0.000 0.306 213 I C 0.665 176.584 176.117 -0.330 0.000 1.110 213 I CA -1.213 59.925 61.300 -0.270 0.000 1.019 213 I CB 2.371 40.179 38.000 -0.319 0.000 1.227 213 I HN 0.616 nan 8.210 nan 0.000 0.434 214 R N 3.020 123.254 120.500 -0.442 0.000 2.093 214 R HA 0.440 4.771 4.340 -0.015 0.000 0.224 214 R C 0.618 176.597 176.300 -0.535 0.000 1.101 214 R CA 1.682 57.507 56.100 -0.458 0.000 0.979 214 R CB -0.302 29.637 30.300 -0.601 0.000 0.877 214 R HN 1.107 nan 8.270 nan 0.000 0.441 215 G N -2.713 105.617 108.800 -0.783 0.000 2.512 215 G HA2 0.231 4.182 3.960 -0.015 0.000 0.181 215 G HA3 0.231 4.182 3.960 -0.015 0.000 0.181 215 G C -1.406 172.807 174.900 -1.146 0.000 1.173 215 G CA -0.578 43.909 45.100 -1.022 0.000 0.988 215 G HN 0.027 nan 8.290 nan 0.000 0.485 216 F N 0.852 120.657 119.950 -0.242 0.000 2.611 216 F HA 0.786 5.304 4.527 -0.015 0.000 0.324 216 F C 0.615 176.246 175.800 -0.282 0.000 1.061 216 F CA -0.544 57.208 58.000 -0.413 0.000 0.954 216 F CB 2.423 40.823 39.000 -0.999 0.000 1.301 216 F HN 0.596 nan 8.300 nan 0.000 0.482 217 S N -0.083 115.637 115.700 0.034 0.000 2.532 217 S HA 0.849 5.310 4.470 -0.015 0.000 0.301 217 S C -0.745 173.957 174.600 0.170 0.000 1.083 217 S CA -0.642 57.589 58.200 0.052 0.000 1.025 217 S CB 1.868 65.049 63.200 -0.030 0.000 1.056 217 S HN 0.709 nan 8.310 nan 0.000 0.494 218 S N 0.596 116.461 115.700 0.276 0.000 2.618 218 S HA 0.615 5.076 4.470 -0.015 0.000 0.277 218 S C -0.168 174.564 174.600 0.219 0.000 1.138 218 S CA -0.378 58.028 58.200 0.342 0.000 0.844 218 S CB 1.005 64.587 63.200 0.636 0.000 1.127 218 S HN 1.147 nan 8.310 nan 0.000 0.474 219 N N 0.402 119.212 118.700 0.183 0.000 2.800 219 N HA -0.154 4.576 4.740 -0.015 0.000 0.250 219 N C -0.494 175.052 175.510 0.059 0.000 1.078 219 N CA 1.037 54.163 53.050 0.127 0.000 0.804 219 N CB -1.512 37.070 38.487 0.157 0.000 1.135 219 N HN 0.416 nan 8.380 nan 0.000 0.565 220 V N 0.882 120.823 119.914 0.045 0.000 2.540 220 V HA 0.084 4.195 4.120 -0.015 0.000 0.297 220 V C 1.317 177.436 176.094 0.041 0.000 1.024 220 V CA 0.893 63.209 62.300 0.026 0.000 1.105 220 V CB 0.925 32.745 31.823 -0.005 0.000 0.938 220 V HN 0.499 nan 8.190 nan 0.000 0.482 221 S N 2.160 117.863 115.700 0.005 0.000 3.270 221 S HA -0.209 4.252 4.470 -0.015 0.000 0.293 221 S C 0.481 174.934 174.600 -0.245 0.000 1.278 221 S CA 1.416 59.561 58.200 -0.092 0.000 1.038 221 S CB -1.519 61.669 63.200 -0.019 0.000 1.218 221 S HN 0.891 nan 8.310 nan 0.000 0.659 222 N N -0.561 118.003 118.700 -0.227 0.000 2.776 222 N HA 0.596 5.327 4.740 -0.015 0.000 0.319 222 N C -0.240 175.023 175.510 -0.412 0.000 1.316 222 N CA -0.407 52.496 53.050 -0.245 0.000 0.890 222 N CB 0.711 39.260 38.487 0.102 0.000 1.165 222 N HN 0.181 nan 8.380 nan 0.000 0.596 223 Y N -1.000 119.414 120.300 0.190 0.000 2.767 223 Y HA 0.346 4.887 4.550 -0.015 0.000 0.254 223 Y C -0.346 175.666 175.900 0.186 0.000 1.133 223 Y CA -0.743 57.458 58.100 0.168 0.000 1.225 223 Y CB 0.001 38.560 38.460 0.165 0.000 1.312 223 Y HN 0.213 nan 8.280 nan 0.000 0.560 224 N N 3.709 122.616 118.700 0.343 0.000 2.508 224 N HA 0.127 4.858 4.740 -0.015 0.000 0.264 224 N C -2.639 173.012 175.510 0.234 0.000 1.216 224 N CA -1.540 51.699 53.050 0.315 0.000 0.943 224 N CB 0.280 38.979 38.487 0.353 0.000 1.113 224 N HN 0.013 nan 8.380 nan 0.000 0.447 225 P HA -0.034 nan 4.420 nan 0.000 0.269 225 P C 0.360 177.775 177.300 0.191 0.000 1.209 225 P CA -0.065 63.137 63.100 0.168 0.000 0.776 225 P CB 0.638 32.397 31.700 0.098 0.000 0.876 226 Y N 2.160 122.519 120.300 0.099 0.000 2.153 226 Y HA 0.012 4.553 4.550 -0.016 0.000 0.289 226 Y C 0.900 176.836 175.900 0.060 0.000 1.127 226 Y CA 1.563 59.712 58.100 0.081 0.000 1.131 226 Y CB 0.153 38.659 38.460 0.077 0.000 0.995 226 Y HN 0.379 nan 8.280 nan 0.000 0.505 227 S N -0.051 115.667 115.700 0.030 0.000 2.677 227 S HA 0.497 4.958 4.470 -0.015 0.000 0.283 227 S C -1.141 173.460 174.600 0.002 0.000 1.159 227 S CA -0.333 57.808 58.200 -0.097 0.000 1.001 227 S CB 1.156 64.316 63.200 -0.066 0.000 1.032 227 S HN 0.351 nan 8.310 nan 0.000 0.487 228 T N 1.635 116.168 114.554 -0.035 0.000 2.923 228 T HA 0.492 4.833 4.350 -0.015 0.000 0.311 228 T C 0.607 175.281 174.700 -0.043 0.000 1.183 228 T CA -0.077 62.010 62.100 -0.022 0.000 1.020 228 T CB 1.376 70.231 68.868 -0.022 0.000 1.165 228 T HN 0.702 nan 8.240 nan 0.000 0.482 229 S N 2.696 118.375 115.700 -0.036 0.000 2.575 229 S HA 0.207 4.668 4.470 -0.015 0.000 0.215 229 S C 0.564 175.131 174.600 -0.055 0.000 0.966 229 S CA -0.218 57.957 58.200 -0.042 0.000 0.911 229 S CB -0.350 62.832 63.200 -0.030 0.000 0.780 229 S HN 0.618 nan 8.310 nan 0.000 0.514 230 N N 2.509 121.169 118.700 -0.066 0.000 2.733 230 N HA 0.348 5.079 4.740 -0.015 0.000 0.271 230 N C -3.062 172.374 175.510 -0.124 0.000 1.720 230 N CA -1.531 51.467 53.050 -0.087 0.000 0.803 230 N CB 0.921 39.364 38.487 -0.072 0.000 1.208 230 N HN 0.127 nan 8.380 nan 0.000 0.498 231 P HA 0.309 nan 4.420 nan 0.000 0.272 231 P C -2.622 174.480 177.300 -0.330 0.000 1.223 231 P CA -0.889 62.072 63.100 -0.232 0.000 0.784 231 P CB -0.043 31.519 31.700 -0.230 0.000 0.923 232 P HA 0.086 nan 4.420 nan 0.000 0.268 232 P C -1.863 175.056 177.300 -0.635 0.000 1.208 232 P CA -0.999 61.688 63.100 -0.689 0.000 0.777 232 P CB -0.804 30.059 31.700 -1.394 0.000 0.875 233 P HA -0.198 nan 4.420 nan 0.000 0.217 233 P C 1.133 178.330 177.300 -0.172 0.000 1.148 233 P CA 1.421 64.376 63.100 -0.241 0.000 0.828 233 P CB -0.628 30.992 31.700 -0.134 0.000 0.783 234 Y N -0.641 119.585 120.300 -0.124 0.000 2.569 234 Y HA -0.055 4.488 4.550 -0.011 0.000 0.293 234 Y C 1.629 177.472 175.900 -0.095 0.000 1.144 234 Y CA 1.087 59.152 58.100 -0.057 0.000 1.321 234 Y CB -2.468 35.974 38.460 -0.029 0.000 0.982 234 Y HN -0.003 nan 8.280 nan 0.000 0.558 235 T N -2.920 111.497 114.554 -0.229 0.000 3.129 235 T HA 0.091 4.432 4.350 -0.015 0.000 0.251 235 T C 0.810 175.487 174.700 -0.039 0.000 1.117 235 T CA 0.235 62.140 62.100 -0.325 0.000 1.034 235 T CB -0.650 67.842 68.868 -0.628 0.000 0.968 235 T HN 0.305 nan 8.240 nan 0.000 0.526 236 S N 0.657 116.380 115.700 0.037 0.000 2.544 236 S HA 0.409 4.870 4.470 -0.015 0.000 0.290 236 S C 1.655 176.384 174.600 0.215 0.000 1.276 236 S CA 0.704 58.953 58.200 0.082 0.000 1.075 236 S CB -0.648 62.591 63.200 0.064 0.000 0.849 236 S HN 1.242 nan 8.310 nan 0.000 0.494 237 G N 2.873 111.776 108.800 0.173 0.000 2.195 237 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.246 237 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.246 237 G C 0.198 175.275 174.900 0.295 0.000 0.984 237 G CA 0.338 45.588 45.100 0.251 0.000 0.633 237 G HN 1.309 nan 8.290 nan 0.000 0.525 238 S N 1.043 116.835 115.700 0.153 0.000 2.525 238 S HA 0.699 5.160 4.470 -0.015 0.000 0.290 238 S C -0.579 174.021 174.600 -0.000 0.000 1.152 238 S CA -0.711 57.477 58.200 -0.020 0.000 1.072 238 S CB 2.031 64.969 63.200 -0.436 0.000 1.027 238 S HN 0.088 nan 8.310 nan 0.000 0.500 239 P HA 0.140 nan 4.420 nan 0.000 0.241 239 P C -0.126 177.178 177.300 0.007 0.000 1.191 239 P CA 0.136 63.249 63.100 0.022 0.000 0.771 239 P CB 0.136 31.864 31.700 0.047 0.000 0.929 240 S N 1.580 117.272 115.700 -0.012 0.000 2.256 240 S HA 0.232 4.693 4.470 -0.015 0.000 0.210 240 S C -1.696 172.952 174.600 0.080 0.000 1.329 240 S CA -0.816 57.401 58.200 0.028 0.000 1.267 240 S CB 0.629 63.844 63.200 0.026 0.000 1.086 240 S HN 0.251 nan 8.310 nan 0.000 0.468 241 P HA 0.055 nan 4.420 nan 0.000 0.237 241 P C -0.369 176.937 177.300 0.011 0.000 1.178 241 P CA 0.704 63.803 63.100 -0.001 0.000 0.766 241 P CB -0.088 31.550 31.700 -0.104 0.000 0.876 242 D N -2.407 118.011 120.400 0.029 0.000 2.570 242 D HA 0.147 4.777 4.640 -0.015 0.000 0.244 242 D C 0.828 177.145 176.300 0.028 0.000 1.178 242 D CA -0.852 53.161 54.000 0.021 0.000 0.881 242 D CB 0.532 41.296 40.800 -0.060 0.000 1.453 242 D HN -0.350 nan 8.370 nan 0.000 0.447 243 E N -0.015 120.206 120.200 0.036 0.000 2.204 243 E HA -0.145 4.196 4.350 -0.015 0.000 0.194 243 E C 1.550 178.080 176.600 -0.117 0.000 0.989 243 E CA 0.904 57.349 56.400 0.074 0.000 0.824 243 E CB -0.130 29.694 29.700 0.207 0.000 0.756 243 E HN 0.485 nan 8.360 nan 0.000 0.477 244 S N 0.732 116.168 115.700 -0.439 0.000 2.368 244 S HA -0.126 4.335 4.470 -0.015 0.000 0.224 244 S C 1.955 176.392 174.600 -0.273 0.000 1.029 244 S CA 0.867 58.746 58.200 -0.535 0.000 0.988 244 S CB 0.074 62.764 63.200 -0.850 0.000 0.838 244 S HN 0.167 nan 8.310 nan 0.000 0.462 245 R N -1.113 119.273 120.500 -0.188 0.000 2.090 245 R HA -0.019 4.312 4.340 -0.015 0.000 0.228 245 R C 2.246 178.503 176.300 -0.072 0.000 1.110 245 R CA 1.384 57.419 56.100 -0.108 0.000 0.973 245 R CB -0.546 29.715 30.300 -0.065 0.000 0.869 245 R HN 0.562 nan 8.270 nan 0.000 0.440 246 Y N 1.588 121.773 120.300 -0.192 0.000 2.128 246 Y HA -0.217 4.325 4.550 -0.013 0.000 0.284 246 Y C 2.202 177.886 175.900 -0.360 0.000 1.154 246 Y CA 1.103 59.081 58.100 -0.204 0.000 1.149 246 Y CB -0.706 37.662 38.460 -0.152 0.000 0.976 246 Y HN 0.029 nan 8.280 nan 0.000 0.505 247 A N -0.613 121.745 122.820 -0.769 0.000 1.892 247 A HA -0.244 4.067 4.320 -0.015 0.000 0.218 247 A C 2.306 179.523 177.584 -0.612 0.000 1.188 247 A CA 2.671 53.888 52.037 -1.365 0.000 0.631 247 A CB -1.449 16.911 19.000 -1.066 0.000 0.822 247 A HN 0.517 nan 8.150 nan 0.000 0.447 248 T N 0.489 114.854 114.554 -0.316 0.000 2.788 248 T HA -0.121 4.220 4.350 -0.015 0.000 0.268 248 T C 1.825 176.459 174.700 -0.110 0.000 1.044 248 T CA 1.460 63.474 62.100 -0.143 0.000 1.139 248 T CB -0.406 68.406 68.868 -0.093 0.000 0.867 248 T HN 0.520 nan 8.240 nan 0.000 0.454 249 N N 1.273 119.897 118.700 -0.127 0.000 2.142 249 N HA 0.021 4.752 4.740 -0.015 0.000 0.186 249 N C 1.831 177.290 175.510 -0.085 0.000 1.023 249 N CA 0.792 53.803 53.050 -0.066 0.000 0.852 249 N CB -0.363 38.118 38.487 -0.010 0.000 0.998 249 N HN 0.275 nan 8.380 nan 0.000 0.424 250 I N 1.285 121.736 120.570 -0.198 0.000 2.252 250 I HA -0.144 4.017 4.170 -0.015 0.000 0.245 250 I C 2.220 178.330 176.117 -0.011 0.000 1.102 250 I CA 0.657 61.874 61.300 -0.138 0.000 1.385 250 I CB -1.148 36.727 38.000 -0.208 0.000 1.064 250 I HN 0.019 nan 8.210 nan 0.000 0.414 251 A N 1.230 124.092 122.820 0.070 0.000 1.908 251 A HA -0.233 4.078 4.320 -0.015 0.000 0.218 251 A C 2.059 179.688 177.584 0.075 0.000 1.181 251 A CA 1.901 54.025 52.037 0.145 0.000 0.627 251 A CB -0.697 18.400 19.000 0.161 0.000 0.818 251 A HN 0.408 nan 8.150 nan 0.000 0.445 252 N N 0.541 119.260 118.700 0.032 0.000 2.069 252 N HA -0.142 4.589 4.740 -0.015 0.000 0.191 252 N C 1.871 177.396 175.510 0.026 0.000 1.031 252 N CA 1.802 54.867 53.050 0.026 0.000 0.852 252 N CB -0.658 37.837 38.487 0.013 0.000 1.018 252 N HN 0.481 nan 8.380 nan 0.000 0.423 253 A N 1.118 123.947 122.820 0.014 0.000 1.898 253 A HA -0.072 4.239 4.320 -0.015 0.000 0.216 253 A C 2.180 179.777 177.584 0.021 0.000 1.181 253 A CA 1.229 53.273 52.037 0.012 0.000 0.620 253 A CB -0.328 18.669 19.000 -0.005 0.000 0.819 253 A HN 0.112 nan 8.150 nan 0.000 0.442 254 M N -0.778 118.841 119.600 0.031 0.000 2.159 254 M HA -0.110 4.361 4.480 -0.015 0.000 0.263 254 M C 2.212 178.557 176.300 0.075 0.000 1.063 254 M CA 1.717 57.058 55.300 0.068 0.000 1.110 254 M CB -1.179 31.511 32.600 0.150 0.000 1.374 254 M HN 0.577 nan 8.290 nan 0.000 0.411 255 R N 0.569 121.111 120.500 0.070 0.000 2.096 255 R HA -0.157 4.174 4.340 -0.015 0.000 0.235 255 R C 2.001 178.327 176.300 0.043 0.000 1.127 255 R CA 1.401 57.536 56.100 0.059 0.000 0.968 255 R CB -0.039 30.294 30.300 0.056 0.000 0.861 255 R HN 0.491 nan 8.270 nan 0.000 0.440 256 Q N -0.436 119.386 119.800 0.037 0.000 2.291 256 Q HA -0.090 4.241 4.340 -0.015 0.000 0.205 256 Q C 1.391 177.408 176.000 0.028 0.000 0.970 256 Q CA 1.120 56.940 55.803 0.029 0.000 0.876 256 Q CB 0.243 28.996 28.738 0.025 0.000 0.935 256 Q HN 0.323 nan 8.270 nan 0.000 0.455 257 R N -0.970 119.549 120.500 0.032 0.000 2.362 257 R HA 0.157 4.488 4.340 -0.015 0.000 0.227 257 R C 0.728 177.047 176.300 0.032 0.000 0.905 257 R CA 0.463 56.581 56.100 0.030 0.000 1.067 257 R CB 0.817 31.135 30.300 0.030 0.000 1.078 257 R HN 0.240 nan 8.270 nan 0.000 0.516 258 G N 1.528 110.350 108.800 0.036 0.000 2.147 258 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.244 258 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.244 258 G C 0.003 174.926 174.900 0.039 0.000 1.005 258 G CA 0.038 45.158 45.100 0.033 0.000 0.713 258 G HN 0.148 nan 8.290 nan 0.000 0.515 259 L N -0.473 120.787 121.223 0.060 0.000 2.376 259 L HA 0.573 4.904 4.340 -0.015 0.000 0.267 259 L C -1.692 175.236 176.870 0.095 0.000 1.035 259 L CA -2.651 52.237 54.840 0.080 0.000 0.800 259 L CB 0.939 43.072 42.059 0.123 0.000 1.290 259 L HN -0.139 nan 8.230 nan 0.000 0.462 260 P HA 0.024 nan 4.420 nan 0.000 0.268 260 P C 0.016 177.430 177.300 0.190 0.000 1.208 260 P CA 0.055 63.160 63.100 0.008 0.000 0.777 260 P CB 0.521 32.078 31.700 -0.237 0.000 0.875 261 T N -3.226 111.422 114.554 0.156 0.000 3.016 261 T HA 0.134 4.475 4.350 -0.015 0.000 0.271 261 T C 0.380 175.293 174.700 0.356 0.000 0.968 261 T CA -0.239 62.036 62.100 0.291 0.000 0.891 261 T CB 0.038 69.018 68.868 0.187 0.000 1.149 261 T HN 0.168 nan 8.240 nan 0.000 0.524 262 Q N 0.946 120.870 119.800 0.205 0.000 2.235 262 Q HA 0.612 4.943 4.340 -0.015 0.000 0.250 262 Q C -1.246 174.951 176.000 0.327 0.000 0.909 262 Q CA -0.367 55.606 55.803 0.283 0.000 0.910 262 Q CB 1.176 30.027 28.738 0.189 0.000 1.223 262 Q HN 0.350 nan 8.270 nan 0.000 0.432 263 F N 1.257 121.359 119.950 0.253 0.000 2.556 263 F HA 0.555 5.072 4.527 -0.016 0.000 0.327 263 F C 0.341 176.210 175.800 0.115 0.000 1.059 263 F CA -1.183 56.962 58.000 0.242 0.000 0.953 263 F CB 1.348 40.451 39.000 0.172 0.000 1.227 263 F HN 0.356 nan 8.300 nan 0.000 0.478 264 I N 1.048 121.689 120.570 0.120 0.000 2.465 264 I HA 0.670 4.830 4.170 -0.015 0.000 0.291 264 I C -1.332 174.818 176.117 0.055 0.000 1.014 264 I CA -0.668 60.563 61.300 -0.115 0.000 1.093 264 I CB 2.022 39.728 38.000 -0.491 0.000 1.267 264 I HN 0.373 nan 8.210 nan 0.000 0.431 265 I N 4.389 124.995 120.570 0.060 0.000 2.406 265 I HA 0.289 4.450 4.170 -0.015 0.000 0.290 265 I C -0.540 175.619 176.117 0.071 0.000 0.999 265 I CA -0.409 60.976 61.300 0.142 0.000 1.124 265 I CB 1.799 39.955 38.000 0.260 0.000 1.289 265 I HN 0.606 nan 8.210 nan 0.000 0.441 266 D N 5.466 125.905 120.400 0.065 0.000 2.350 266 D HA 0.139 4.770 4.640 -0.015 0.000 0.249 266 D C -0.067 176.278 176.300 0.076 0.000 1.119 266 D CA 0.300 54.328 54.000 0.046 0.000 0.886 266 D CB 1.124 41.923 40.800 -0.001 0.000 1.195 266 D HN 0.373 nan 8.370 nan 0.000 0.437 267 Q N 1.728 121.581 119.800 0.089 0.000 2.089 267 Q HA 0.064 4.395 4.340 -0.015 0.000 0.248 267 Q C 1.276 177.150 176.000 -0.209 0.000 0.828 267 Q CA -0.051 55.787 55.803 0.059 0.000 1.102 267 Q CB 0.555 29.389 28.738 0.160 0.000 1.221 267 Q HN 0.569 nan 8.270 nan 0.000 0.455 268 S N 0.369 115.766 115.700 -0.504 0.000 2.383 268 S HA -0.082 4.378 4.470 -0.015 0.000 0.229 268 S C 0.902 175.154 174.600 -0.580 0.000 1.030 268 S CA 0.789 58.321 58.200 -1.114 0.000 1.002 268 S CB 0.096 62.973 63.200 -0.539 0.000 0.829 268 S HN 0.251 nan 8.310 nan 0.000 0.467 269 R N -0.032 120.329 120.500 -0.232 0.000 2.575 269 R HA 0.716 5.047 4.340 -0.015 0.000 0.293 269 R C -1.952 174.403 176.300 0.090 0.000 0.983 269 R CA -0.562 55.524 56.100 -0.024 0.000 0.887 269 R CB 2.472 32.790 30.300 0.030 0.000 1.184 269 R HN 0.074 nan 8.270 nan 0.000 0.445 270 V N 1.922 121.938 119.914 0.169 0.000 2.588 270 V HA 0.524 4.635 4.120 -0.015 0.000 0.304 270 V C -0.035 176.182 176.094 0.206 0.000 1.042 270 V CA -0.950 61.475 62.300 0.209 0.000 0.877 270 V CB 1.819 33.748 31.823 0.178 0.000 0.996 270 V HN 0.952 nan 8.190 nan 0.000 0.425 271 A N 5.429 128.386 122.820 0.229 0.000 2.371 271 A HA 0.682 4.993 4.320 -0.015 0.000 0.257 271 A C -0.067 177.546 177.584 0.049 0.000 1.089 271 A CA -0.313 51.786 52.037 0.103 0.000 0.794 271 A CB 0.213 19.260 19.000 0.078 0.000 1.029 271 A HN 0.812 nan 8.150 nan 0.000 0.488 272 L N 1.464 122.686 121.223 -0.002 0.000 2.453 272 L HA 0.175 4.506 4.340 -0.015 0.000 0.261 272 L C 0.818 177.672 176.870 -0.027 0.000 1.179 272 L CA -0.414 54.416 54.840 -0.016 0.000 0.813 272 L CB 0.578 42.615 42.059 -0.037 0.000 1.110 272 L HN 0.737 nan 8.230 nan 0.000 0.466 273 S N 0.945 116.621 115.700 -0.040 0.000 2.546 273 S HA 0.225 4.686 4.470 -0.015 0.000 0.290 273 S C 1.069 175.634 174.600 -0.058 0.000 1.290 273 S CA 0.404 58.565 58.200 -0.065 0.000 1.069 273 S CB 0.719 63.874 63.200 -0.075 0.000 0.846 273 S HN 1.051 nan 8.310 nan 0.000 0.495 274 G N 1.850 110.612 108.800 -0.063 0.000 2.176 274 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.253 274 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.253 274 G C 0.926 175.815 174.900 -0.018 0.000 0.979 274 G CA 0.327 45.403 45.100 -0.040 0.000 0.641 274 G HN 1.046 nan 8.290 nan 0.000 0.530 275 A N -0.159 122.650 122.820 -0.020 0.000 1.933 275 A HA 0.292 4.603 4.320 -0.015 0.000 0.218 275 A C 1.557 179.128 177.584 -0.023 0.000 1.175 275 A CA 1.627 53.642 52.037 -0.037 0.000 0.628 275 A CB -0.037 18.921 19.000 -0.069 0.000 0.814 275 A HN 0.541 nan 8.150 nan 0.000 0.444 276 R N -0.442 120.085 120.500 0.045 0.000 2.514 276 R HA 0.374 4.705 4.340 -0.015 0.000 0.301 276 R C 0.823 177.211 176.300 0.146 0.000 0.962 276 R CA 0.402 56.543 56.100 0.068 0.000 0.882 276 R CB 1.469 31.823 30.300 0.090 0.000 1.143 276 R HN 0.417 nan 8.270 nan 0.000 0.452 277 S N 0.945 116.688 115.700 0.071 0.000 2.458 277 S HA 0.049 4.510 4.470 -0.015 0.000 0.223 277 S C 0.347 175.012 174.600 0.108 0.000 1.019 277 S CA 0.153 58.413 58.200 0.100 0.000 0.937 277 S CB 0.236 63.461 63.200 0.041 0.000 0.788 277 S HN 0.576 nan 8.310 nan 0.000 0.511 278 E N -0.408 119.784 120.200 -0.013 0.000 2.238 278 E HA 0.235 4.576 4.350 -0.015 0.000 0.267 278 E C -0.613 175.788 176.600 -0.331 0.000 0.887 278 E CA -0.880 55.455 56.400 -0.109 0.000 0.769 278 E CB 0.915 30.595 29.700 -0.033 0.000 1.187 278 E HN 0.196 nan 8.360 nan 0.000 0.416 279 W N 2.688 123.527 121.300 -0.768 0.000 2.374 279 W HA 0.001 4.649 4.660 -0.020 0.000 0.288 279 W C 1.566 177.924 176.519 -0.268 0.000 1.218 279 W CA 1.697 58.544 57.345 -0.830 0.000 1.245 279 W CB -0.329 28.821 29.460 -0.518 0.000 1.126 279 W HN 0.755 nan 8.180 nan 0.000 0.545 280 G N 0.018 108.844 108.800 0.044 0.000 2.679 280 G HA2 -0.141 3.810 3.960 -0.015 0.000 0.212 280 G HA3 -0.141 3.810 3.960 -0.015 0.000 0.212 280 G C 0.710 175.702 174.900 0.152 0.000 1.137 280 G CA -0.267 44.847 45.100 0.024 0.000 0.787 280 G HN 0.203 nan 8.290 nan 0.000 0.534 281 Q N -0.059 119.797 119.800 0.095 0.000 2.300 281 Q HA 0.106 4.437 4.340 -0.015 0.000 0.280 281 Q C 0.788 176.909 176.000 0.201 0.000 1.033 281 Q CA 0.151 55.986 55.803 0.053 0.000 0.903 281 Q CB 0.419 29.127 28.738 -0.051 0.000 1.195 281 Q HN 0.764 nan 8.270 nan 0.000 0.386 282 W N 0.963 122.312 121.300 0.082 0.000 2.576 282 W HA 0.208 4.855 4.660 -0.022 0.000 0.236 282 W C -0.110 176.554 176.519 0.240 0.000 0.989 282 W CA -0.357 57.125 57.345 0.229 0.000 1.254 282 W CB -0.261 29.292 29.460 0.156 0.000 0.857 282 W HN 0.460 nan 8.180 nan 0.000 0.662 283 c N 5.881 124.122 118.600 -0.599 0.000 2.349 283 c HA 0.288 4.849 4.570 -0.015 0.000 0.348 283 c C 0.896 174.873 174.090 -0.190 0.000 1.223 283 c CA -0.159 55.867 56.329 -0.505 0.000 1.746 283 c CB -1.718 40.155 42.510 -1.062 0.000 2.360 283 c HN 0.323 nan 8.230 nan 0.000 0.533 284 N N 4.100 122.794 118.700 -0.011 0.000 2.686 284 N HA -0.153 4.578 4.740 -0.015 0.000 0.261 284 N C -0.242 175.332 175.510 0.106 0.000 1.001 284 N CA 0.663 53.693 53.050 -0.033 0.000 0.764 284 N CB -0.864 37.590 38.487 -0.055 0.000 0.898 284 N HN 0.612 nan 8.380 nan 0.000 0.544 285 V N 1.465 121.363 119.914 -0.028 0.000 2.585 285 V HA 0.114 4.225 4.120 -0.015 0.000 0.296 285 V C 0.801 176.838 176.094 -0.096 0.000 1.035 285 V CA -0.111 62.002 62.300 -0.311 0.000 1.084 285 V CB 0.944 32.133 31.823 -1.056 0.000 0.953 285 V HN 0.600 nan 8.190 nan 0.000 0.483 286 N N 5.083 123.718 118.700 -0.108 0.000 2.308 286 N HA 0.491 5.222 4.740 -0.015 0.000 0.283 286 N C -3.274 172.170 175.510 -0.111 0.000 1.105 286 N CA -1.558 51.422 53.050 -0.116 0.000 0.840 286 N CB 2.397 40.831 38.487 -0.089 0.000 1.633 286 N HN 0.319 nan 8.380 nan 0.000 0.476 287 P HA 0.539 nan 4.420 nan 0.000 0.278 287 P C -1.084 176.131 177.300 -0.140 0.000 1.238 287 P CA -0.286 62.726 63.100 -0.147 0.000 0.794 287 P CB 1.303 32.936 31.700 -0.113 0.000 0.955 288 A N 1.141 123.849 122.820 -0.186 0.000 2.593 288 A HA 0.873 5.184 4.320 -0.015 0.000 0.290 288 A C -0.667 176.821 177.584 -0.160 0.000 1.126 288 A CA -0.350 51.626 52.037 -0.102 0.000 0.695 288 A CB 1.663 20.663 19.000 0.000 0.000 1.290 288 A HN 0.663 nan 8.150 nan 0.000 0.414 289 G N -0.809 107.948 108.800 -0.071 0.000 2.660 289 G HA2 0.598 4.549 3.960 -0.015 0.000 0.294 289 G HA3 0.598 4.549 3.960 -0.015 0.000 0.294 289 G C -1.102 173.799 174.900 0.002 0.000 1.369 289 G CA -0.640 44.402 45.100 -0.096 0.000 0.912 289 G HN 0.418 nan 8.290 nan 0.000 0.479 290 F N 0.893 120.881 119.950 0.063 0.000 2.607 290 F HA 0.392 4.910 4.527 -0.015 0.000 0.374 290 F C 1.415 177.319 175.800 0.174 0.000 1.104 290 F CA 0.534 58.565 58.000 0.051 0.000 1.296 290 F CB 0.698 39.870 39.000 0.286 0.000 1.085 290 F HN 0.510 nan 8.300 nan 0.000 0.584 291 G N 1.370 110.360 108.800 0.315 0.000 2.537 291 G HA2 0.388 4.339 3.960 -0.015 0.000 0.297 291 G HA3 0.388 4.339 3.960 -0.015 0.000 0.297 291 G C -0.896 174.264 174.900 0.432 0.000 1.310 291 G CA -0.760 44.549 45.100 0.349 0.000 1.027 291 G HN 0.588 nan 8.290 nan 0.000 0.505 292 Q N 0.213 120.072 119.800 0.099 0.000 2.263 292 Q HA 0.203 4.534 4.340 -0.015 0.000 0.289 292 Q C -2.252 173.814 176.000 0.110 0.000 1.061 292 Q CA -0.564 55.026 55.803 -0.356 0.000 0.927 292 Q CB 0.490 29.041 28.738 -0.312 0.000 1.154 292 Q HN 0.121 nan 8.270 nan 0.000 0.378 293 P HA -0.018 nan 4.420 nan 0.000 0.270 293 P C -0.900 176.311 177.300 -0.148 0.000 1.223 293 P CA -0.379 62.572 63.100 -0.250 0.000 0.785 293 P CB 0.253 31.804 31.700 -0.247 0.000 0.923 294 F N 1.561 121.355 119.950 -0.260 0.000 2.568 294 F HA 0.127 4.644 4.527 -0.016 0.000 0.394 294 F C 0.231 175.958 175.800 -0.120 0.000 1.032 294 F CA 1.312 59.223 58.000 -0.148 0.000 1.242 294 F CB -0.279 38.650 39.000 -0.117 0.000 0.966 294 F HN 0.196 nan 8.300 nan 0.000 0.560 295 T N 3.847 117.739 114.554 -1.103 0.000 2.942 295 T HA 0.311 4.651 4.350 -0.015 0.000 0.327 295 T C 0.486 174.715 174.700 -0.785 0.000 1.360 295 T CA -0.045 61.427 62.100 -1.047 0.000 1.055 295 T CB 1.117 69.690 68.868 -0.492 0.000 1.261 295 T HN 0.795 nan 8.240 nan 0.000 0.485 296 T N 0.516 114.737 114.554 -0.555 0.000 3.081 296 T HA 0.191 4.532 4.350 -0.015 0.000 0.250 296 T C 0.763 175.370 174.700 -0.155 0.000 1.100 296 T CA 0.024 61.986 62.100 -0.231 0.000 1.038 296 T CB -0.220 68.611 68.868 -0.062 0.000 0.962 296 T HN 0.417 nan 8.240 nan 0.000 0.516 297 N N 2.970 121.558 118.700 -0.187 0.000 2.807 297 N HA 0.125 4.855 4.740 -0.015 0.000 0.259 297 N C 1.053 176.500 175.510 -0.104 0.000 1.149 297 N CA 0.158 53.144 53.050 -0.107 0.000 1.042 297 N CB 0.644 39.075 38.487 -0.093 0.000 1.367 297 N HN 0.523 nan 8.380 nan 0.000 0.516 298 T N -1.097 113.416 114.554 -0.068 0.000 3.014 298 T HA 0.130 4.471 4.350 -0.015 0.000 0.250 298 T C 0.380 175.162 174.700 0.136 0.000 1.060 298 T CA -0.096 61.979 62.100 -0.042 0.000 1.040 298 T CB -0.462 68.380 68.868 -0.044 0.000 0.971 298 T HN 0.536 nan 8.240 nan 0.000 0.497 299 N N 1.833 120.588 118.700 0.092 0.000 2.735 299 N HA -0.166 4.564 4.740 -0.015 0.000 0.248 299 N C -0.835 174.744 175.510 0.115 0.000 1.083 299 N CA 0.544 53.655 53.050 0.101 0.000 0.703 299 N CB -1.085 37.468 38.487 0.110 0.000 1.005 299 N HN 0.484 nan 8.380 nan 0.000 0.550 300 N N -0.893 117.879 118.700 0.119 0.000 2.648 300 N HA 0.153 4.884 4.740 -0.015 0.000 0.272 300 N C -2.317 173.253 175.510 0.099 0.000 1.118 300 N CA -1.459 51.654 53.050 0.105 0.000 0.973 300 N CB 1.452 40.023 38.487 0.140 0.000 1.565 300 N HN -0.243 nan 8.380 nan 0.000 0.542 301 P HA -0.004 nan 4.420 nan 0.000 0.223 301 P C 0.053 177.417 177.300 0.106 0.000 1.151 301 P CA 1.123 64.272 63.100 0.080 0.000 0.787 301 P CB 0.411 32.149 31.700 0.063 0.000 0.788 302 N N -0.785 117.984 118.700 0.114 0.000 2.268 302 N HA 0.111 4.841 4.740 -0.015 0.000 0.204 302 N C -0.537 175.113 175.510 0.233 0.000 1.124 302 N CA -0.203 52.948 53.050 0.169 0.000 0.838 302 N CB 0.422 39.000 38.487 0.152 0.000 0.994 302 N HN -0.061 nan 8.380 nan 0.000 0.489 303 V N 1.218 121.248 119.914 0.193 0.000 2.293 303 V HA 0.108 4.218 4.120 -0.015 0.000 0.275 303 V C 0.180 176.363 176.094 0.149 0.000 1.021 303 V CA -0.511 61.920 62.300 0.217 0.000 0.815 303 V CB 1.318 33.287 31.823 0.243 0.000 1.025 303 V HN 0.096 nan 8.190 nan 0.000 0.448 304 D N 3.438 123.941 120.400 0.172 0.000 2.117 304 D HA 0.072 4.703 4.640 -0.015 0.000 0.197 304 D C 0.802 177.104 176.300 0.002 0.000 0.987 304 D CA 1.746 55.836 54.000 0.150 0.000 0.829 304 D CB 0.455 41.433 40.800 0.297 0.000 0.961 304 D HN 0.712 nan 8.370 nan 0.000 0.460 305 A N -0.776 121.958 122.820 -0.143 0.000 2.605 305 A HA 0.544 4.855 4.320 -0.015 0.000 0.294 305 A C -1.306 176.128 177.584 -0.250 0.000 1.062 305 A CA -0.662 51.209 52.037 -0.276 0.000 0.682 305 A CB 0.789 19.465 19.000 -0.541 0.000 1.278 305 A HN 0.002 nan 8.150 nan 0.000 0.410 306 I N 1.727 122.141 120.570 -0.261 0.000 2.365 306 I HA 0.517 4.678 4.170 -0.015 0.000 0.291 306 I C 0.099 176.213 176.117 -0.006 0.000 1.004 306 I CA -0.435 60.752 61.300 -0.188 0.000 1.311 306 I CB 1.519 39.338 38.000 -0.301 0.000 1.401 306 I HN 0.650 nan 8.210 nan 0.000 0.491 307 V N 2.433 122.408 119.914 0.102 0.000 3.156 307 V HA 0.592 4.703 4.120 -0.015 0.000 0.311 307 V C -1.649 174.717 176.094 0.455 0.000 1.208 307 V CA -0.840 61.619 62.300 0.265 0.000 1.063 307 V CB 2.102 34.036 31.823 0.185 0.000 1.098 307 V HN 0.591 nan 8.190 nan 0.000 0.452 308 W N 0.397 121.791 121.300 0.157 0.000 2.417 308 W HA 0.813 5.466 4.660 -0.012 0.000 0.315 308 W C 0.321 176.922 176.519 0.137 0.000 1.045 308 W CA -1.015 56.410 57.345 0.134 0.000 1.221 308 W CB 1.376 30.933 29.460 0.161 0.000 1.309 308 W HN 0.451 nan 8.180 nan 0.000 0.453 309 V N 1.813 121.837 119.914 0.183 0.000 2.735 309 V HA 0.044 4.155 4.120 -0.015 0.000 0.234 309 V C 0.665 177.014 176.094 0.425 0.000 1.121 309 V CA 0.355 62.694 62.300 0.065 0.000 1.160 309 V CB -0.587 31.060 31.823 -0.294 0.000 0.908 309 V HN 0.203 nan 8.190 nan 0.000 0.495 310 K N 2.987 123.571 120.400 0.307 0.000 2.401 310 K HA 0.115 4.426 4.320 -0.015 0.000 0.278 310 K C -2.770 173.815 176.600 -0.025 0.000 1.018 310 K CA -1.525 54.863 56.287 0.169 0.000 0.981 310 K CB 0.663 33.147 32.500 -0.026 0.000 0.933 310 K HN 0.145 nan 8.250 nan 0.000 0.477 311 P HA 0.181 nan 4.420 nan 0.000 0.262 311 P C -0.657 176.502 177.300 -0.236 0.000 1.620 311 P CA -0.465 62.272 63.100 -0.604 0.000 1.089 311 P CB 1.121 32.378 31.700 -0.737 0.000 1.601 312 G N 2.211 111.024 108.800 0.022 0.000 2.272 312 G HA2 0.309 4.260 3.960 -0.015 0.000 0.247 312 G HA3 0.309 4.260 3.960 -0.015 0.000 0.247 312 G C 1.053 176.196 174.900 0.406 0.000 1.272 312 G CA 0.531 45.778 45.100 0.244 0.000 0.921 312 G HN 0.693 nan 8.290 nan 0.000 0.495 313 G N 1.809 110.662 108.800 0.087 0.000 2.352 313 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.204 313 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.204 313 G C 0.264 174.821 174.900 -0.571 0.000 1.004 313 G CA 0.018 44.878 45.100 -0.400 0.000 0.648 313 G HN 0.730 nan 8.290 nan 0.000 0.491 314 E N 1.812 121.956 120.200 -0.093 0.000 2.257 314 E HA 0.462 4.803 4.350 -0.015 0.000 0.278 314 E C 0.366 176.904 176.600 -0.103 0.000 1.049 314 E CA 0.170 56.577 56.400 0.013 0.000 0.876 314 E CB 1.379 31.113 29.700 0.056 0.000 1.035 314 E HN 0.208 nan 8.360 nan 0.000 0.419 315 S N 2.217 117.884 115.700 -0.056 0.000 2.566 315 S HA -0.057 4.404 4.470 -0.015 0.000 0.280 315 S C 0.513 175.071 174.600 -0.070 0.000 1.343 315 S CA -0.366 57.791 58.200 -0.071 0.000 1.036 315 S CB 0.415 63.561 63.200 -0.090 0.000 0.866 315 S HN 0.416 nan 8.310 nan 0.000 0.526 316 D N 1.870 122.239 120.400 -0.051 0.000 2.339 316 D HA 0.289 4.920 4.640 -0.015 0.000 0.217 316 D C 0.831 177.201 176.300 0.118 0.000 1.050 316 D CA 0.915 54.959 54.000 0.074 0.000 0.856 316 D CB 0.206 41.120 40.800 0.190 0.000 0.922 316 D HN 0.756 nan 8.370 nan 0.000 0.518 317 G N 0.597 109.398 108.800 0.002 0.000 2.339 317 G HA2 -0.077 3.874 3.960 -0.015 0.000 0.381 317 G HA3 -0.077 3.874 3.960 -0.015 0.000 0.381 317 G C -1.265 173.574 174.900 -0.103 0.000 1.400 317 G CA -1.016 44.079 45.100 -0.009 0.000 1.002 317 G HN -0.010 nan 8.290 nan 0.000 0.633 318 Q N 0.263 120.002 119.800 -0.100 0.000 2.664 318 Q HA 0.484 4.815 4.340 -0.015 0.000 0.223 318 Q C 0.328 176.246 176.000 -0.136 0.000 1.298 318 Q CA 0.239 55.956 55.803 -0.143 0.000 0.965 318 Q CB -0.261 28.411 28.738 -0.111 0.000 1.510 318 Q HN 0.988 nan 8.270 nan 0.000 0.567 319 c N -2.284 116.219 118.600 -0.162 0.000 3.259 319 c HA 0.890 5.451 4.570 -0.015 0.000 0.344 319 c C 0.902 174.894 174.090 -0.164 0.000 1.401 319 c CA -0.467 55.752 56.329 -0.182 0.000 1.219 319 c CB 0.535 42.883 42.510 -0.270 0.000 1.521 319 c HN 0.860 nan 8.230 nan 0.000 0.455 320 G N 0.825 109.521 108.800 -0.173 0.000 2.574 320 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.286 320 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.286 320 G C 0.122 175.019 174.900 -0.005 0.000 1.212 320 G CA 0.589 45.625 45.100 -0.107 0.000 0.979 320 G HN 1.854 nan 8.290 nan 0.000 0.557 321 M N 2.270 121.934 119.600 0.108 0.000 2.286 321 M HA 0.384 4.855 4.480 -0.015 0.000 0.365 321 M C 1.339 177.769 176.300 0.217 0.000 1.443 321 M CA 0.834 56.255 55.300 0.202 0.000 0.951 321 M CB -0.245 32.567 32.600 0.353 0.000 1.961 321 M HN 1.230 nan 8.290 nan 0.000 0.468 322 G N 3.204 112.083 108.800 0.133 0.000 2.414 322 G HA2 0.381 4.332 3.960 -0.015 0.000 0.236 322 G HA3 0.381 4.332 3.960 -0.015 0.000 0.236 322 G C 0.826 175.797 174.900 0.119 0.000 1.293 322 G CA 0.061 45.205 45.100 0.074 0.000 0.869 322 G HN 1.472 nan 8.290 nan 0.000 0.556 323 G N 0.006 108.785 108.800 -0.035 0.000 2.157 323 G HA2 0.152 4.103 3.960 -0.015 0.000 0.248 323 G HA3 0.152 4.103 3.960 -0.015 0.000 0.248 323 G C 0.664 175.251 174.900 -0.521 0.000 0.979 323 G CA 0.513 45.538 45.100 -0.125 0.000 0.650 323 G HN 1.981 nan 8.290 nan 0.000 0.529 324 A N 1.386 123.813 122.820 -0.655 0.000 2.488 324 A HA 0.659 4.970 4.320 -0.015 0.000 0.249 324 A C -0.851 176.364 177.584 -0.615 0.000 1.083 324 A CA -0.175 51.190 52.037 -1.120 0.000 0.768 324 A CB 0.530 19.190 19.000 -0.566 0.000 1.017 324 A HN 0.322 nan 8.150 nan 0.000 0.496 325 P HA 0.463 nan 4.420 nan 0.000 0.284 325 P C -0.059 177.127 177.300 -0.191 0.000 1.292 325 P CA -0.317 62.608 63.100 -0.291 0.000 0.800 325 P CB 0.950 32.524 31.700 -0.210 0.000 1.188 326 A N 0.290 123.048 122.820 -0.103 0.000 2.448 326 A HA 0.415 4.726 4.320 -0.015 0.000 0.239 326 A C 0.670 178.236 177.584 -0.030 0.000 1.080 326 A CA 0.114 52.119 52.037 -0.054 0.000 0.779 326 A CB -0.988 17.995 19.000 -0.028 0.000 1.026 326 A HN 0.643 nan 8.150 nan 0.000 0.499 327 A N 0.027 122.849 122.820 0.003 0.000 2.567 327 A HA 0.449 4.760 4.320 -0.015 0.000 0.240 327 A C 1.731 179.328 177.584 0.023 0.000 1.053 327 A CA 1.009 53.060 52.037 0.023 0.000 0.755 327 A CB -1.031 18.008 19.000 0.066 0.000 0.978 327 A HN 2.784 nan 8.150 nan 0.000 0.507 328 G N 1.282 110.086 108.800 0.006 0.000 2.205 328 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.261 328 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.261 328 G C 0.353 175.309 174.900 0.093 0.000 0.980 328 G CA 0.577 45.694 45.100 0.027 0.000 0.632 328 G HN 0.672 nan 8.290 nan 0.000 0.533 329 M N -0.123 119.523 119.600 0.077 0.000 2.241 329 M HA 0.260 4.731 4.480 -0.015 0.000 0.335 329 M C 0.700 177.128 176.300 0.213 0.000 1.122 329 M CA -1.029 54.349 55.300 0.131 0.000 1.164 329 M CB 0.504 33.137 32.600 0.055 0.000 1.459 329 M HN 0.303 nan 8.290 nan 0.000 0.461 330 W N 3.644 124.997 121.300 0.089 0.000 2.253 330 W HA 0.061 4.713 4.660 -0.013 0.000 0.322 330 W C -1.350 175.297 176.519 0.213 0.000 1.342 330 W CA -0.166 57.269 57.345 0.150 0.000 1.218 330 W CB 0.555 30.097 29.460 0.137 0.000 1.205 330 W HN 0.381 nan 8.180 nan 0.000 0.551 331 F N 7.041 126.597 119.950 -0.657 0.000 2.449 331 F HA 0.154 4.671 4.527 -0.016 0.000 0.344 331 F C 0.861 176.319 175.800 -0.570 0.000 1.180 331 F CA -1.675 56.061 58.000 -0.441 0.000 1.209 331 F CB -0.296 38.512 39.000 -0.319 0.000 1.440 331 F HN 0.368 nan 8.300 nan 0.000 0.526 332 D N 2.889 123.173 120.400 -0.193 0.000 2.123 332 D HA -0.169 4.462 4.640 -0.015 0.000 0.196 332 D C 2.177 178.382 176.300 -0.158 0.000 0.992 332 D CA 1.942 55.877 54.000 -0.108 0.000 0.833 332 D CB 0.477 41.405 40.800 0.214 0.000 0.954 332 D HN 0.494 nan 8.370 nan 0.000 0.455 333 A N -0.896 121.844 122.820 -0.133 0.000 1.972 333 A HA -0.196 4.115 4.320 -0.015 0.000 0.219 333 A C 2.113 179.437 177.584 -0.434 0.000 1.169 333 A CA 1.292 53.192 52.037 -0.229 0.000 0.635 333 A CB -1.074 17.868 19.000 -0.097 0.000 0.810 333 A HN 0.509 nan 8.150 nan 0.000 0.446 334 Y N 0.287 120.017 120.300 -0.951 0.000 2.263 334 Y HA 0.009 4.549 4.550 -0.016 0.000 0.292 334 Y C 2.616 178.212 175.900 -0.507 0.000 1.130 334 Y CA 0.955 58.531 58.100 -0.873 0.000 1.179 334 Y CB -0.322 37.354 38.460 -1.306 0.000 0.998 334 Y HN 0.313 nan 8.280 nan 0.000 0.532 335 A N -0.104 122.556 122.820 -0.267 0.000 1.933 335 A HA -0.221 4.089 4.320 -0.015 0.000 0.218 335 A C 2.070 179.612 177.584 -0.070 0.000 1.175 335 A CA 1.807 53.786 52.037 -0.097 0.000 0.628 335 A CB -0.597 18.432 19.000 0.048 0.000 0.814 335 A HN 0.631 nan 8.150 nan 0.000 0.444 336 Q N -1.220 118.499 119.800 -0.135 0.000 2.079 336 Q HA -0.148 4.183 4.340 -0.015 0.000 0.200 336 Q C 2.215 178.214 176.000 -0.002 0.000 0.974 336 Q CA 1.593 57.361 55.803 -0.057 0.000 0.840 336 Q CB -0.293 28.245 28.738 -0.334 0.000 0.898 336 Q HN 0.819 nan 8.270 nan 0.000 0.430 337 M N 0.561 120.020 119.600 -0.235 0.000 2.108 337 M HA -0.196 4.275 4.480 -0.015 0.000 0.261 337 M C 1.788 177.871 176.300 -0.362 0.000 1.066 337 M CA 1.524 56.645 55.300 -0.299 0.000 1.107 337 M CB -0.020 32.295 32.600 -0.475 0.000 1.356 337 M HN 0.227 nan 8.290 nan 0.000 0.406 338 L N -0.385 120.503 121.223 -0.559 0.000 2.131 338 L HA -0.181 4.150 4.340 -0.015 0.000 0.210 338 L C 2.286 178.685 176.870 -0.785 0.000 1.092 338 L CA 1.482 55.842 54.840 -0.800 0.000 0.759 338 L CB -0.935 40.331 42.059 -1.322 0.000 0.903 338 L HN 0.381 nan 8.230 nan 0.000 0.435 339 T N -1.145 113.153 114.554 -0.427 0.000 2.770 339 T HA -0.174 4.167 4.350 -0.015 0.000 0.263 339 T C 1.887 176.591 174.700 0.006 0.000 1.039 339 T CA 1.035 63.154 62.100 0.032 0.000 1.142 339 T CB -0.112 68.956 68.868 0.333 0.000 0.868 339 T HN 0.355 nan 8.240 nan 0.000 0.435 340 Q N 1.063 120.859 119.800 -0.006 0.000 2.096 340 Q HA -0.066 4.265 4.340 -0.015 0.000 0.204 340 Q C 1.266 177.239 176.000 -0.045 0.000 0.982 340 Q CA 0.970 56.754 55.803 -0.031 0.000 0.850 340 Q CB -0.124 28.618 28.738 0.005 0.000 0.901 340 Q HN 0.405 nan 8.270 nan 0.000 0.422 341 N N 0.024 118.681 118.700 -0.072 0.000 2.295 341 N HA 0.189 4.919 4.740 -0.015 0.000 0.221 341 N C -0.639 174.879 175.510 0.014 0.000 1.129 341 N CA 0.062 53.083 53.050 -0.049 0.000 0.836 341 N CB 0.456 38.891 38.487 -0.086 0.000 1.040 341 N HN 0.116 nan 8.380 nan 0.000 0.494 342 A N 0.653 123.519 122.820 0.077 0.000 2.483 342 A HA -0.008 4.303 4.320 -0.015 0.000 0.238 342 A C 0.609 178.332 177.584 0.232 0.000 1.070 342 A CA -0.226 51.962 52.037 0.252 0.000 0.770 342 A CB 0.086 19.340 19.000 0.422 0.000 1.008 342 A HN 0.393 nan 8.150 nan 0.000 0.497 343 H N 1.039 120.243 119.070 0.224 0.000 3.092 343 H HA -0.074 4.473 4.556 -0.016 0.000 0.332 343 H C 0.356 175.744 175.328 0.100 0.000 1.029 343 H CA 0.891 57.036 56.048 0.163 0.000 1.376 343 H CB 0.590 30.485 29.762 0.222 0.000 1.329 343 H HN 0.742 nan 8.280 nan 0.000 0.598 344 D N 3.516 123.815 120.400 -0.168 0.000 2.271 344 D HA -0.189 4.441 4.640 -0.015 0.000 0.207 344 D C 1.715 178.054 176.300 0.065 0.000 0.983 344 D CA 1.161 55.123 54.000 -0.062 0.000 0.878 344 D CB -0.024 40.680 40.800 -0.160 0.000 0.920 344 D HN 0.740 nan 8.370 nan 0.000 0.479 345 E N 0.128 120.514 120.200 0.310 0.000 2.150 345 E HA -0.081 4.260 4.350 -0.015 0.000 0.193 345 E C 0.550 177.052 176.600 -0.163 0.000 0.985 345 E CA 0.244 56.714 56.400 0.116 0.000 0.814 345 E CB 0.163 29.959 29.700 0.160 0.000 0.752 345 E HN 0.220 nan 8.360 nan 0.000 0.466 346 I N 1.498 122.021 120.570 -0.078 0.000 2.452 346 I HA 0.245 4.406 4.170 -0.015 0.000 0.287 346 I C 0.159 176.109 176.117 -0.278 0.000 1.079 346 I CA -0.216 60.920 61.300 -0.273 0.000 1.387 346 I CB 1.084 39.156 38.000 0.121 0.000 1.404 346 I HN 0.131 nan 8.210 nan 0.000 0.522 347 A N 0.000 122.534 122.820 -0.476 0.000 2.254 347 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 347 A CA 0.000 51.906 52.037 -0.218 0.000 0.836 347 A CB 0.000 18.888 19.000 -0.186 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486