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 2oq2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTYHLNNDI IVTQEQLDHW NEQLIKLETP QEIIAWSIVT FPHLFQTTAF DATA SEQUENCE GLTGLVTIDM LSKLSEKYYM PELLFIDTLH HFPQTLTLKN EIEKKYYQPK DATA SEQUENCE NQTIHVYKPD GCESEADFAS KYGDFLWEKD DDKYDYLAKV EPAHRAYKEL DATA SEQUENCE HISAVFTGRR KSQGSARSQL SIIEIDELNG ILKINPLINW TFEQVKQYID DATA SEQUENCE ANNVPYNELL DLGYRSIGDY HSTQPVKEGE DERAGRWKGK AKTECGIHEA DATA SEQUENCE SRFAQFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 K N 3.020 123.369 120.400 -0.085 0.000 2.412 2 K HA 0.558 4.675 4.320 -0.338 0.000 0.281 2 K C -0.725 175.749 176.600 -0.209 0.000 1.027 2 K CA 0.541 56.730 56.287 -0.163 0.000 0.989 2 K CB 0.536 32.920 32.500 -0.195 0.000 0.935 2 K HN 0.777 nan 8.250 nan 0.000 0.475 3 T N 0.800 115.199 114.554 -0.257 0.000 2.916 3 T HA 0.423 4.570 4.350 -0.338 0.000 0.292 3 T C -1.066 173.438 174.700 -0.326 0.000 1.055 3 T CA -0.808 61.169 62.100 -0.204 0.000 1.009 3 T CB 0.722 69.532 68.868 -0.097 0.000 1.118 3 T HN 0.399 nan 8.240 nan 0.000 0.497 4 Y N -0.144 120.155 120.300 -0.003 0.000 2.364 4 Y HA 0.510 4.858 4.550 -0.335 0.000 0.340 4 Y C 0.040 175.930 175.900 -0.016 0.000 0.975 4 Y CA -0.959 57.168 58.100 0.046 0.000 1.089 4 Y CB 1.499 39.977 38.460 0.031 0.000 1.192 4 Y HN 0.752 nan 8.280 nan 0.000 0.454 5 H N 3.311 122.461 119.070 0.132 0.000 2.552 5 H HA 0.545 4.897 4.556 -0.339 0.000 0.311 5 H C -0.601 174.765 175.328 0.064 0.000 1.071 5 H CA -0.342 55.752 56.048 0.078 0.000 1.307 5 H CB 0.649 30.433 29.762 0.036 0.000 1.416 5 H HN 0.525 nan 8.280 nan 0.000 0.464 6 L N 1.803 123.094 121.223 0.112 0.000 2.298 6 L HA 0.382 4.519 4.340 -0.338 0.000 0.268 6 L C 0.380 177.249 176.870 -0.002 0.000 1.010 6 L CA -1.405 53.458 54.840 0.038 0.000 0.812 6 L CB 1.012 43.078 42.059 0.010 0.000 1.331 6 L HN 0.602 nan 8.230 nan 0.000 0.450 7 N N 1.371 120.028 118.700 -0.071 0.000 2.344 7 N HA -0.037 4.500 4.740 -0.338 0.000 0.236 7 N C 0.151 175.597 175.510 -0.107 0.000 1.279 7 N CA 0.329 53.299 53.050 -0.133 0.000 0.882 7 N CB -0.112 38.245 38.487 -0.217 0.000 1.110 7 N HN 0.590 nan 8.380 nan 0.000 0.436 8 N N 0.781 119.390 118.700 -0.152 0.000 2.741 8 N HA -0.202 4.335 4.740 -0.338 0.000 0.250 8 N C -0.971 174.543 175.510 0.007 0.000 1.115 8 N CA 0.991 53.991 53.050 -0.084 0.000 0.724 8 N CB -0.863 37.554 38.487 -0.117 0.000 1.090 8 N HN 0.657 nan 8.380 nan 0.000 0.558 9 D N -1.810 118.594 120.400 0.008 0.000 3.076 9 D HA -0.199 4.239 4.640 -0.338 0.000 0.218 9 D C 0.279 176.604 176.300 0.041 0.000 1.156 9 D CA 0.900 54.923 54.000 0.039 0.000 0.921 9 D CB -1.416 39.410 40.800 0.043 0.000 1.113 9 D HN 0.570 nan 8.370 nan 0.000 0.418 10 I N 0.983 121.580 120.570 0.046 0.000 2.529 10 I HA 0.147 4.114 4.170 -0.338 0.000 0.284 10 I C 0.978 177.108 176.117 0.022 0.000 1.082 10 I CA 0.138 61.475 61.300 0.062 0.000 1.406 10 I CB 0.629 38.693 38.000 0.106 0.000 1.405 10 I HN -0.113 nan 8.210 nan 0.000 0.548 11 I N 6.597 127.168 120.570 0.001 0.000 2.465 11 I HA 0.355 4.322 4.170 -0.338 0.000 0.291 11 I C -0.687 175.454 176.117 0.040 0.000 1.014 11 I CA -0.674 60.580 61.300 -0.076 0.000 1.093 11 I CB 2.046 39.922 38.000 -0.207 0.000 1.267 11 I HN 0.159 nan 8.210 nan 0.000 0.431 12 V N 4.318 124.287 119.914 0.091 0.000 2.495 12 V HA 0.424 4.341 4.120 -0.338 0.000 0.298 12 V C 0.314 176.484 176.094 0.127 0.000 1.031 12 V CA -0.630 61.749 62.300 0.133 0.000 0.871 12 V CB 1.939 33.882 31.823 0.199 0.000 0.988 12 V HN 0.848 nan 8.190 nan 0.000 0.432 13 T N 1.210 115.772 114.554 0.013 0.000 2.899 13 T HA 0.263 4.410 4.350 -0.338 0.000 0.284 13 T C 0.806 175.526 174.700 0.033 0.000 1.004 13 T CA -0.243 61.859 62.100 0.004 0.000 1.043 13 T CB 1.551 70.387 68.868 -0.053 0.000 1.013 13 T HN 0.503 nan 8.240 nan 0.000 0.518 14 Q N 0.548 120.389 119.800 0.068 0.000 2.135 14 Q HA -0.142 3.995 4.340 -0.338 0.000 0.204 14 Q C 2.086 178.072 176.000 -0.023 0.000 0.981 14 Q CA 2.034 57.894 55.803 0.096 0.000 0.856 14 Q CB -0.455 28.322 28.738 0.065 0.000 0.902 14 Q HN 0.895 nan 8.270 nan 0.000 0.425 15 E N -0.419 119.743 120.200 -0.063 0.000 2.085 15 E HA -0.258 3.889 4.350 -0.338 0.000 0.194 15 E C 2.123 178.609 176.600 -0.191 0.000 0.994 15 E CA 1.380 57.724 56.400 -0.093 0.000 0.801 15 E CB -0.055 29.593 29.700 -0.087 0.000 0.743 15 E HN 0.525 nan 8.360 nan 0.000 0.453 16 Q N 0.198 119.798 119.800 -0.333 0.000 2.050 16 Q HA -0.176 3.962 4.340 -0.338 0.000 0.202 16 Q C 2.350 177.736 176.000 -1.024 0.000 0.980 16 Q CA 0.963 56.312 55.803 -0.757 0.000 0.840 16 Q CB -0.164 28.056 28.738 -0.863 0.000 0.898 16 Q HN 0.181 nan 8.270 nan 0.000 0.424 17 L N 1.451 122.320 121.223 -0.589 0.000 2.012 17 L HA -0.228 3.910 4.340 -0.338 0.000 0.210 17 L C 1.446 178.273 176.870 -0.071 0.000 1.073 17 L CA 2.025 56.724 54.840 -0.235 0.000 0.748 17 L CB -0.522 41.487 42.059 -0.083 0.000 0.891 17 L HN 0.129 nan 8.230 nan 0.000 0.431 18 D N -1.797 118.562 120.400 -0.068 0.000 2.117 18 D HA -0.214 4.223 4.640 -0.338 0.000 0.198 18 D C 2.067 178.365 176.300 -0.002 0.000 0.982 18 D CA 1.551 55.543 54.000 -0.012 0.000 0.828 18 D CB -0.205 40.593 40.800 -0.004 0.000 0.967 18 D HN 0.583 nan 8.370 nan 0.000 0.464 19 H N -0.432 118.558 119.070 -0.132 0.000 2.319 19 H HA -0.151 4.202 4.556 -0.339 0.000 0.299 19 H C 1.767 177.113 175.328 0.029 0.000 1.092 19 H CA 1.871 57.867 56.048 -0.086 0.000 1.302 19 H CB -0.086 29.587 29.762 -0.149 0.000 1.373 19 H HN 0.117 nan 8.280 nan 0.000 0.497 20 W N 0.936 122.257 121.300 0.034 0.000 2.355 20 W HA -0.102 4.357 4.660 -0.335 0.000 0.309 20 W C 2.168 178.564 176.519 -0.205 0.000 1.206 20 W CA 0.753 58.027 57.345 -0.119 0.000 1.284 20 W CB -1.115 28.369 29.460 0.039 0.000 1.145 20 W HN 0.321 nan 8.180 nan 0.000 0.502 21 N N 0.459 119.231 118.700 0.120 0.000 2.166 21 N HA -0.154 4.383 4.740 -0.338 0.000 0.186 21 N C 1.522 177.007 175.510 -0.042 0.000 1.019 21 N CA 1.500 54.566 53.050 0.026 0.000 0.856 21 N CB -0.469 38.043 38.487 0.042 0.000 0.993 21 N HN 0.376 nan 8.380 nan 0.000 0.426 22 E N 0.399 120.556 120.200 -0.072 0.000 2.072 22 E HA -0.126 4.021 4.350 -0.338 0.000 0.191 22 E C 1.814 178.324 176.600 -0.149 0.000 0.985 22 E CA 0.821 57.157 56.400 -0.105 0.000 0.801 22 E CB 0.083 29.709 29.700 -0.124 0.000 0.750 22 E HN 0.302 nan 8.360 nan 0.000 0.452 23 Q N 0.138 119.800 119.800 -0.229 0.000 2.163 23 Q HA 0.013 4.150 4.340 -0.338 0.000 0.198 23 Q C 2.337 178.204 176.000 -0.222 0.000 0.954 23 Q CA 0.693 56.349 55.803 -0.244 0.000 0.851 23 Q CB 0.002 28.538 28.738 -0.337 0.000 0.928 23 Q HN 0.333 nan 8.270 nan 0.000 0.459 24 L N 0.085 121.156 121.223 -0.254 0.000 2.291 24 L HA -0.082 4.055 4.340 -0.338 0.000 0.214 24 L C 2.074 178.862 176.870 -0.137 0.000 1.120 24 L CA 0.229 54.914 54.840 -0.258 0.000 0.799 24 L CB -0.247 41.625 42.059 -0.312 0.000 0.925 24 L HN 0.106 nan 8.230 nan 0.000 0.446 25 I N -0.169 120.341 120.570 -0.100 0.000 3.001 25 I HA -0.193 3.775 4.170 -0.338 0.000 0.268 25 I C 2.082 178.171 176.117 -0.046 0.000 1.267 25 I CA 1.341 62.608 61.300 -0.055 0.000 1.472 25 I CB -0.223 37.754 38.000 -0.038 0.000 1.089 25 I HN 0.102 nan 8.210 nan 0.000 0.468 26 K N -0.269 120.091 120.400 -0.066 0.000 2.361 26 K HA 0.139 4.257 4.320 -0.338 0.000 0.196 26 K C 0.518 177.095 176.600 -0.038 0.000 1.039 26 K CA 0.139 56.397 56.287 -0.048 0.000 1.001 26 K CB 0.078 32.544 32.500 -0.058 0.000 0.795 26 K HN 0.238 nan 8.250 nan 0.000 0.495 27 L N 1.780 122.970 121.223 -0.055 0.000 2.456 27 L HA -0.000 4.137 4.340 -0.338 0.000 0.272 27 L C 1.112 177.980 176.870 -0.003 0.000 1.189 27 L CA 0.131 54.950 54.840 -0.035 0.000 0.846 27 L CB 0.546 42.571 42.059 -0.057 0.000 1.111 27 L HN 0.139 nan 8.230 nan 0.000 0.475 28 E N 0.351 120.562 120.200 0.017 0.000 2.216 28 E HA -0.049 4.098 4.350 -0.338 0.000 0.192 28 E C 0.325 176.971 176.600 0.077 0.000 0.988 28 E CA 0.796 57.223 56.400 0.045 0.000 0.834 28 E CB 0.325 30.052 29.700 0.045 0.000 0.772 28 E HN 0.782 nan 8.360 nan 0.000 0.479 29 T N -3.429 111.158 114.554 0.055 0.000 2.906 29 T HA 0.285 4.432 4.350 -0.338 0.000 0.295 29 T C -2.487 172.187 174.700 -0.044 0.000 1.061 29 T CA -2.281 59.858 62.100 0.065 0.000 1.000 29 T CB 2.007 70.921 68.868 0.077 0.000 1.103 29 T HN -0.346 nan 8.240 nan 0.000 0.486 30 P HA -0.084 nan 4.420 nan 0.000 0.216 30 P C 1.417 178.578 177.300 -0.231 0.000 1.150 30 P CA 1.110 64.014 63.100 -0.325 0.000 0.837 30 P CB 0.059 31.331 31.700 -0.714 0.000 0.786 31 Q N -0.310 119.383 119.800 -0.178 0.000 2.124 31 Q HA -0.180 3.957 4.340 -0.338 0.000 0.202 31 Q C 2.085 178.056 176.000 -0.049 0.000 0.977 31 Q CA 1.459 57.191 55.803 -0.119 0.000 0.850 31 Q CB -0.665 28.044 28.738 -0.050 0.000 0.901 31 Q HN 0.415 nan 8.270 nan 0.000 0.429 32 E N 0.010 120.201 120.200 -0.015 0.000 2.072 32 E HA -0.151 3.996 4.350 -0.338 0.000 0.191 32 E C 1.862 178.496 176.600 0.058 0.000 0.985 32 E CA 0.925 57.342 56.400 0.028 0.000 0.801 32 E CB -0.088 29.626 29.700 0.024 0.000 0.750 32 E HN 0.352 nan 8.360 nan 0.000 0.452 33 I N 0.868 121.454 120.570 0.026 0.000 2.179 33 I HA -0.291 3.677 4.170 -0.338 0.000 0.242 33 I C 2.282 178.520 176.117 0.201 0.000 1.088 33 I CA 1.072 62.428 61.300 0.094 0.000 1.357 33 I CB -0.195 37.820 38.000 0.025 0.000 1.051 33 I HN 0.116 nan 8.210 nan 0.000 0.409 34 I N 0.628 121.230 120.570 0.053 0.000 2.179 34 I HA -0.306 3.661 4.170 -0.338 0.000 0.242 34 I C 2.785 178.910 176.117 0.014 0.000 1.088 34 I CA 1.444 62.746 61.300 0.003 0.000 1.357 34 I CB -0.488 37.317 38.000 -0.325 0.000 1.051 34 I HN 0.194 nan 8.210 nan 0.000 0.409 35 A N 0.080 122.873 122.820 -0.045 0.000 1.877 35 A HA -0.280 3.837 4.320 -0.338 0.000 0.216 35 A C 2.106 179.594 177.584 -0.160 0.000 1.186 35 A CA 1.598 53.529 52.037 -0.177 0.000 0.620 35 A CB -1.301 17.684 19.000 -0.025 0.000 0.822 35 A HN 0.662 nan 8.150 nan 0.000 0.443 36 W N 1.579 122.795 121.300 -0.140 0.000 2.318 36 W HA -0.249 4.206 4.660 -0.341 0.000 0.313 36 W C 2.370 178.788 176.519 -0.169 0.000 1.221 36 W CA 2.509 59.769 57.345 -0.142 0.000 1.266 36 W CB -0.403 28.994 29.460 -0.105 0.000 1.150 36 W HN 0.302 nan 8.180 nan 0.000 0.496 37 S N 0.726 116.391 115.700 -0.058 0.000 2.368 37 S HA -0.224 4.043 4.470 -0.338 0.000 0.225 37 S C 1.852 176.312 174.600 -0.234 0.000 1.030 37 S CA 1.632 59.727 58.200 -0.175 0.000 0.999 37 S CB -0.668 62.656 63.200 0.207 0.000 0.844 37 S HN 0.324 nan 8.310 nan 0.000 0.459 38 I N 1.368 121.836 120.570 -0.170 0.000 2.151 38 I HA -0.193 3.775 4.170 -0.338 0.000 0.243 38 I C 2.198 178.145 176.117 -0.283 0.000 1.080 38 I CA 1.148 62.309 61.300 -0.232 0.000 1.339 38 I CB -0.522 37.201 38.000 -0.462 0.000 1.039 38 I HN 0.161 nan 8.210 nan 0.000 0.409 39 V N 0.233 119.885 119.914 -0.435 0.000 2.427 39 V HA -0.241 3.676 4.120 -0.338 0.000 0.248 39 V C 2.360 178.176 176.094 -0.463 0.000 1.051 39 V CA 2.368 64.454 62.300 -0.357 0.000 1.048 39 V CB -0.814 30.831 31.823 -0.297 0.000 0.666 39 V HN 0.487 nan 8.190 nan 0.000 0.456 40 T N -0.977 113.087 114.554 -0.817 0.000 2.937 40 T HA 0.138 4.285 4.350 -0.338 0.000 0.260 40 T C 0.352 174.418 174.700 -1.055 0.000 1.051 40 T CA 0.699 62.093 62.100 -1.175 0.000 1.141 40 T CB -0.147 67.398 68.868 -2.206 0.000 0.879 40 T HN 0.295 nan 8.240 nan 0.000 0.459 41 F N 2.871 122.566 119.950 -0.425 0.000 2.426 41 F HA 0.421 4.747 4.527 -0.335 0.000 0.348 41 F C -2.250 173.458 175.800 -0.153 0.000 1.124 41 F CA -2.786 55.051 58.000 -0.272 0.000 1.008 41 F CB 1.222 40.041 39.000 -0.302 0.000 1.139 41 F HN -0.106 nan 8.300 nan 0.000 0.452 42 P HA 0.096 nan 4.420 nan 0.000 0.276 42 P C -0.463 176.890 177.300 0.089 0.000 1.252 42 P CA -0.052 63.025 63.100 -0.039 0.000 0.802 42 P CB 0.468 32.105 31.700 -0.106 0.000 1.035 43 H N -2.362 116.786 119.070 0.131 0.000 2.770 43 H HA -0.169 4.182 4.556 -0.342 0.000 0.309 43 H C -0.163 175.355 175.328 0.315 0.000 1.206 43 H CA 0.097 56.299 56.048 0.256 0.000 1.147 43 H CB -1.840 28.054 29.762 0.219 0.000 1.422 43 H HN 0.272 nan 8.280 nan 0.000 0.420 44 L N 0.783 122.162 121.223 0.261 0.000 2.265 44 L HA 0.511 4.648 4.340 -0.338 0.000 0.288 44 L C -0.451 176.526 176.870 0.179 0.000 1.058 44 L CA -0.052 54.885 54.840 0.163 0.000 0.809 44 L CB 0.246 42.321 42.059 0.027 0.000 1.179 44 L HN 0.037 nan 8.230 nan 0.000 0.429 45 F N 2.393 122.349 119.950 0.011 0.000 2.639 45 F HA 0.574 4.875 4.527 -0.377 0.000 0.339 45 F C 0.041 175.912 175.800 0.118 0.000 1.071 45 F CA -0.589 57.474 58.000 0.104 0.000 0.994 45 F CB 1.397 40.455 39.000 0.098 0.000 1.341 45 F HN 0.422 nan 8.300 nan 0.000 0.498 46 Q N 0.355 120.394 119.800 0.397 0.000 2.309 46 Q HA 0.448 4.585 4.340 -0.338 0.000 0.264 46 Q C -1.262 174.883 176.000 0.242 0.000 1.008 46 Q CA -0.500 55.506 55.803 0.337 0.000 0.853 46 Q CB 2.095 31.012 28.738 0.298 0.000 1.314 46 Q HN 0.732 nan 8.270 nan 0.000 0.448 47 T N 1.867 116.528 114.554 0.178 0.000 2.823 47 T HA 0.561 4.708 4.350 -0.338 0.000 0.279 47 T C -1.197 173.531 174.700 0.046 0.000 0.998 47 T CA -0.092 62.078 62.100 0.118 0.000 0.994 47 T CB 1.442 70.393 68.868 0.137 0.000 0.960 47 T HN 0.607 nan 8.240 nan 0.000 0.448 48 T N 2.213 116.744 114.554 -0.038 0.000 2.932 48 T HA 0.634 4.782 4.350 -0.338 0.000 0.318 48 T C 0.014 174.632 174.700 -0.136 0.000 1.265 48 T CA -0.049 61.953 62.100 -0.163 0.000 1.036 48 T CB 1.177 69.798 68.868 -0.412 0.000 1.209 48 T HN 0.620 nan 8.240 nan 0.000 0.484 49 A N 2.589 125.402 122.820 -0.011 0.000 2.423 49 A HA 0.560 4.677 4.320 -0.338 0.000 0.246 49 A C 0.469 178.157 177.584 0.175 0.000 1.278 49 A CA -0.238 51.937 52.037 0.231 0.000 0.903 49 A CB -0.902 18.302 19.000 0.339 0.000 0.997 49 A HN 1.092 nan 8.150 nan 0.000 0.510 50 F N -2.252 117.736 119.950 0.063 0.000 3.057 50 F HA -0.218 4.368 4.527 0.098 0.000 0.287 50 F C 1.236 177.081 175.800 0.075 0.000 0.834 50 F CA 0.119 58.125 58.000 0.010 0.000 1.147 50 F CB -1.851 37.082 39.000 -0.111 0.000 1.245 50 F HN 0.370 nan 8.300 nan 0.000 0.509 51 G N 0.362 109.277 108.800 0.190 0.000 2.594 51 G HA2 0.326 4.084 3.960 -0.338 0.000 0.243 51 G HA3 0.326 4.084 3.960 -0.338 0.000 0.243 51 G C 1.072 176.068 174.900 0.161 0.000 1.229 51 G CA -0.375 44.838 45.100 0.189 0.000 0.843 51 G HN 0.269 nan 8.290 nan 0.000 0.578 52 L N 0.512 121.834 121.223 0.165 0.000 2.043 52 L HA -0.184 3.953 4.340 -0.338 0.000 0.212 52 L C 3.173 180.063 176.870 0.033 0.000 1.075 52 L CA 2.118 57.008 54.840 0.083 0.000 0.752 52 L CB -0.554 41.487 42.059 -0.029 0.000 0.891 52 L HN 0.652 nan 8.230 nan 0.000 0.432 53 T N -0.957 113.626 114.554 0.047 0.000 2.746 53 T HA -0.127 4.020 4.350 -0.338 0.000 0.267 53 T C 1.710 176.384 174.700 -0.043 0.000 1.039 53 T CA 1.262 63.365 62.100 0.004 0.000 1.142 53 T CB -0.560 68.336 68.868 0.046 0.000 0.866 53 T HN 0.554 nan 8.240 nan 0.000 0.444 54 G N 1.209 110.005 108.800 -0.007 0.000 2.422 54 G HA2 -0.067 3.690 3.960 -0.338 0.000 0.218 54 G HA3 -0.067 3.690 3.960 -0.338 0.000 0.218 54 G C 1.491 176.358 174.900 -0.055 0.000 1.140 54 G CA 0.295 45.370 45.100 -0.040 0.000 0.775 54 G HN 0.435 nan 8.290 nan 0.000 0.545 55 L N 0.321 121.549 121.223 0.010 0.000 2.083 55 L HA -0.088 4.049 4.340 -0.338 0.000 0.209 55 L C 2.958 179.808 176.870 -0.033 0.000 1.083 55 L CA 0.386 55.249 54.840 0.039 0.000 0.752 55 L CB -0.542 41.603 42.059 0.144 0.000 0.899 55 L HN 0.072 nan 8.230 nan 0.000 0.433 56 V N -0.353 119.522 119.914 -0.065 0.000 2.287 56 V HA -0.316 3.601 4.120 -0.338 0.000 0.248 56 V C 2.571 178.444 176.094 -0.369 0.000 1.053 56 V CA 2.481 64.650 62.300 -0.219 0.000 1.027 56 V CB -0.884 30.742 31.823 -0.327 0.000 0.646 56 V HN 0.495 nan 8.190 nan 0.000 0.447 57 T N 0.127 114.482 114.554 -0.332 0.000 2.746 57 T HA -0.131 4.016 4.350 -0.338 0.000 0.267 57 T C 1.835 176.330 174.700 -0.341 0.000 1.039 57 T CA 1.756 63.626 62.100 -0.383 0.000 1.142 57 T CB -0.308 68.354 68.868 -0.343 0.000 0.866 57 T HN 0.335 nan 8.240 nan 0.000 0.444 58 I N 1.179 121.587 120.570 -0.270 0.000 2.163 58 I HA -0.234 3.734 4.170 -0.338 0.000 0.243 58 I C 2.469 178.286 176.117 -0.500 0.000 1.085 58 I CA 1.737 62.840 61.300 -0.329 0.000 1.347 58 I CB -0.321 37.504 38.000 -0.291 0.000 1.044 58 I HN 0.258 nan 8.210 nan 0.000 0.408 59 D N 0.278 120.421 120.400 -0.429 0.000 2.144 59 D HA -0.175 4.262 4.640 -0.338 0.000 0.200 59 D C 2.343 178.606 176.300 -0.061 0.000 0.978 59 D CA 1.143 55.007 54.000 -0.227 0.000 0.833 59 D CB 0.082 40.975 40.800 0.155 0.000 0.961 59 D HN 0.167 nan 8.370 nan 0.000 0.470 60 M N -0.326 119.191 119.600 -0.139 0.000 2.117 60 M HA -0.102 4.175 4.480 -0.338 0.000 0.262 60 M C 2.095 178.295 176.300 -0.166 0.000 1.065 60 M CA 1.023 56.236 55.300 -0.145 0.000 1.114 60 M CB -0.108 32.300 32.600 -0.319 0.000 1.361 60 M HN 0.154 nan 8.290 nan 0.000 0.408 61 L N -1.214 119.860 121.223 -0.250 0.000 2.083 61 L HA -0.214 3.923 4.340 -0.338 0.000 0.209 61 L C 2.704 179.480 176.870 -0.157 0.000 1.083 61 L CA 1.097 55.795 54.840 -0.236 0.000 0.752 61 L CB -0.604 41.291 42.059 -0.273 0.000 0.899 61 L HN 0.316 nan 8.230 nan 0.000 0.433 62 S N -0.123 115.488 115.700 -0.149 0.000 2.368 62 S HA -0.199 4.068 4.470 -0.338 0.000 0.225 62 S C 1.985 176.581 174.600 -0.007 0.000 1.030 62 S CA 1.418 59.580 58.200 -0.063 0.000 0.999 62 S CB 0.016 63.247 63.200 0.052 0.000 0.844 62 S HN 0.332 nan 8.310 nan 0.000 0.459 63 K N 0.482 120.888 120.400 0.011 0.000 2.057 63 K HA 0.039 4.156 4.320 -0.338 0.000 0.206 63 K C 2.070 178.680 176.600 0.017 0.000 1.050 63 K CA 1.251 57.554 56.287 0.027 0.000 0.935 63 K CB -0.310 32.221 32.500 0.052 0.000 0.715 63 K HN 0.351 nan 8.250 nan 0.000 0.439 64 L N 1.263 122.491 121.223 0.009 0.000 2.201 64 L HA -0.150 3.988 4.340 -0.338 0.000 0.212 64 L C 2.495 179.414 176.870 0.082 0.000 1.105 64 L CA 1.058 55.936 54.840 0.064 0.000 0.775 64 L CB -0.472 41.617 42.059 0.050 0.000 0.913 64 L HN 0.277 nan 8.230 nan 0.000 0.440 65 S N -0.301 115.406 115.700 0.011 0.000 2.442 65 S HA -0.188 4.079 4.470 -0.338 0.000 0.236 65 S C 2.048 176.663 174.600 0.025 0.000 1.007 65 S CA 1.141 59.347 58.200 0.010 0.000 0.965 65 S CB -0.429 62.755 63.200 -0.026 0.000 0.773 65 S HN 0.514 nan 8.310 nan 0.000 0.504 66 E N 1.960 122.161 120.200 0.003 0.000 2.110 66 E HA -0.118 4.029 4.350 -0.338 0.000 0.193 66 E C 1.884 178.452 176.600 -0.053 0.000 0.988 66 E CA 1.627 58.018 56.400 -0.015 0.000 0.804 66 E CB -0.733 28.957 29.700 -0.017 0.000 0.745 66 E HN 0.832 nan 8.360 nan 0.000 0.458 67 K N -2.126 118.211 120.400 -0.105 0.000 2.044 67 K HA 0.050 4.167 4.320 -0.338 0.000 0.204 67 K C 1.485 177.884 176.600 -0.336 0.000 1.045 67 K CA 0.944 57.058 56.287 -0.289 0.000 0.951 67 K CB -0.072 32.138 32.500 -0.483 0.000 0.738 67 K HN 0.461 nan 8.250 nan 0.000 0.443 68 Y N -1.454 118.853 120.300 0.012 0.000 2.858 68 Y HA 0.146 4.493 4.550 -0.338 0.000 0.196 68 Y C 0.428 176.414 175.900 0.144 0.000 0.925 68 Y CA 0.114 58.252 58.100 0.062 0.000 1.172 68 Y CB -0.232 38.221 38.460 -0.012 0.000 1.050 68 Y HN 0.076 nan 8.280 nan 0.000 0.460 69 Y N -1.763 118.649 120.300 0.186 0.000 2.725 69 Y HA 0.589 4.935 4.550 -0.340 0.000 0.333 69 Y C -1.458 174.477 175.900 0.058 0.000 1.242 69 Y CA -2.403 55.745 58.100 0.079 0.000 1.059 69 Y CB 1.003 39.492 38.460 0.048 0.000 1.306 69 Y HN 0.183 nan 8.280 nan 0.000 0.454 70 M N 3.784 123.408 119.600 0.041 0.000 2.055 70 M HA 0.559 4.836 4.480 -0.338 0.000 0.347 70 M C -2.854 173.470 176.300 0.040 0.000 1.123 70 M CA -2.683 52.585 55.300 -0.053 0.000 1.035 70 M CB 0.706 33.308 32.600 0.003 0.000 1.484 70 M HN 0.397 nan 8.290 nan 0.000 0.428 71 P HA 0.033 nan 4.420 nan 0.000 0.264 71 P C -0.894 176.478 177.300 0.120 0.000 1.193 71 P CA 0.152 63.280 63.100 0.047 0.000 0.763 71 P CB 0.314 32.057 31.700 0.072 0.000 0.810 72 E N 1.306 121.505 120.200 -0.002 0.000 2.418 72 E HA 0.127 4.274 4.350 -0.338 0.000 0.261 72 E C -0.295 176.467 176.600 0.270 0.000 1.070 72 E CA -0.195 56.283 56.400 0.131 0.000 0.931 72 E CB 0.281 30.039 29.700 0.095 0.000 0.954 72 E HN 0.269 nan 8.360 nan 0.000 0.439 73 L N 3.279 124.650 121.223 0.246 0.000 2.317 73 L HA 0.399 4.536 4.340 -0.338 0.000 0.281 73 L C -1.496 175.545 176.870 0.285 0.000 1.024 73 L CA -0.671 54.268 54.840 0.166 0.000 0.810 73 L CB 1.369 43.315 42.059 -0.188 0.000 1.240 73 L HN 0.391 nan 8.230 nan 0.000 0.427 74 L N 5.262 126.644 121.223 0.266 0.000 2.333 74 L HA 0.597 4.735 4.340 -0.338 0.000 0.280 74 L C -1.626 175.362 176.870 0.196 0.000 1.004 74 L CA -0.145 54.844 54.840 0.248 0.000 0.820 74 L CB 1.332 43.470 42.059 0.131 0.000 1.247 74 L HN 0.551 nan 8.230 nan 0.000 0.416 75 F N 6.501 126.486 119.950 0.058 0.000 2.467 75 F HA 0.606 4.877 4.527 -0.427 0.000 0.336 75 F C -0.837 175.018 175.800 0.092 0.000 1.123 75 F CA -1.234 56.783 58.000 0.028 0.000 0.964 75 F CB 1.174 40.248 39.000 0.124 0.000 1.136 75 F HN 0.244 nan 8.300 nan 0.000 0.447 76 I N 5.273 125.616 120.570 -0.378 0.000 2.301 76 I HA 0.134 4.101 4.170 -0.338 0.000 0.292 76 I C -0.116 175.537 176.117 -0.773 0.000 1.046 76 I CA -0.356 60.695 61.300 -0.415 0.000 1.282 76 I CB 0.519 38.377 38.000 -0.237 0.000 1.409 76 I HN 0.466 nan 8.210 nan 0.000 0.484 77 D N 5.291 125.338 120.400 -0.588 0.000 2.441 77 D HA 0.064 4.501 4.640 -0.338 0.000 0.221 77 D C 1.428 177.667 176.300 -0.101 0.000 1.156 77 D CA -0.151 53.653 54.000 -0.327 0.000 0.896 77 D CB 0.972 41.723 40.800 -0.081 0.000 1.028 77 D HN 0.645 nan 8.370 nan 0.000 0.509 78 T N 1.264 115.740 114.554 -0.130 0.000 3.098 78 T HA -0.070 4.077 4.350 -0.338 0.000 0.266 78 T C 1.719 176.390 174.700 -0.047 0.000 1.145 78 T CA 0.354 62.351 62.100 -0.173 0.000 1.092 78 T CB -0.351 68.340 68.868 -0.295 0.000 0.908 78 T HN 0.614 nan 8.240 nan 0.000 0.526 79 L N -1.654 119.553 121.223 -0.027 0.000 5.044 79 L HA -0.204 3.933 4.340 -0.338 0.000 0.412 79 L C 0.233 176.910 176.870 -0.321 0.000 0.971 79 L CA 1.264 56.037 54.840 -0.112 0.000 1.411 79 L CB -2.333 39.641 42.059 -0.141 0.000 1.884 79 L HN 0.521 nan 8.230 nan 0.000 0.631 80 H N -2.325 116.656 119.070 -0.150 0.000 2.649 80 H HA 0.331 4.682 4.556 -0.341 0.000 0.258 80 H C 0.630 175.803 175.328 -0.260 0.000 1.165 80 H CA -0.471 55.472 56.048 -0.175 0.000 1.006 80 H CB 0.246 29.766 29.762 -0.402 0.000 1.743 80 H HN 0.225 nan 8.280 nan 0.000 0.609 81 H N -0.033 119.066 119.070 0.047 0.000 2.757 81 H HA 0.011 4.375 4.556 -0.321 0.000 0.370 81 H C 0.138 175.488 175.328 0.036 0.000 1.172 81 H CA 0.193 56.291 56.048 0.084 0.000 1.426 81 H CB 0.500 30.399 29.762 0.229 0.000 1.438 81 H HN 0.150 nan 8.280 nan 0.000 0.612 82 F N 2.710 122.788 119.950 0.214 0.000 2.518 82 F HA 0.004 4.323 4.527 -0.346 0.000 0.359 82 F C -0.870 174.961 175.800 0.052 0.000 1.118 82 F CA -1.448 56.597 58.000 0.076 0.000 1.287 82 F CB 0.273 39.264 39.000 -0.016 0.000 1.132 82 F HN 0.461 nan 8.300 nan 0.000 0.587 83 P HA -0.206 nan 4.420 nan 0.000 0.218 83 P C 0.919 178.247 177.300 0.046 0.000 1.148 83 P CA 1.448 64.595 63.100 0.078 0.000 0.822 83 P CB 0.161 31.879 31.700 0.029 0.000 0.784 84 Q N -0.654 119.178 119.800 0.052 0.000 2.226 84 Q HA -0.082 4.055 4.340 -0.338 0.000 0.204 84 Q C 2.209 178.179 176.000 -0.050 0.000 0.975 84 Q CA 1.883 57.667 55.803 -0.030 0.000 0.866 84 Q CB -1.412 27.274 28.738 -0.087 0.000 0.915 84 Q HN 0.256 nan 8.270 nan 0.000 0.440 85 T N 0.575 115.146 114.554 0.027 0.000 2.777 85 T HA -0.044 4.103 4.350 -0.338 0.000 0.266 85 T C 1.628 176.207 174.700 -0.201 0.000 1.040 85 T CA 0.904 62.994 62.100 -0.017 0.000 1.141 85 T CB -0.128 68.838 68.868 0.162 0.000 0.868 85 T HN 0.194 nan 8.240 nan 0.000 0.444 86 L N 0.632 121.785 121.223 -0.117 0.000 2.156 86 L HA -0.039 4.098 4.340 -0.338 0.000 0.208 86 L C 2.864 179.605 176.870 -0.215 0.000 1.095 86 L CA 0.954 55.689 54.840 -0.175 0.000 0.770 86 L CB -1.270 40.777 42.059 -0.020 0.000 0.914 86 L HN 0.248 nan 8.230 nan 0.000 0.439 87 T N 0.944 115.404 114.554 -0.156 0.000 2.684 87 T HA -0.214 3.933 4.350 -0.338 0.000 0.267 87 T C 1.885 176.452 174.700 -0.222 0.000 1.036 87 T CA 1.688 63.695 62.100 -0.155 0.000 1.148 87 T CB -0.295 68.505 68.868 -0.114 0.000 0.863 87 T HN 0.157 nan 8.240 nan 0.000 0.436 88 L N 1.695 122.757 121.223 -0.268 0.000 2.046 88 L HA -0.019 4.118 4.340 -0.338 0.000 0.208 88 L C 2.337 178.866 176.870 -0.568 0.000 1.077 88 L CA 1.877 56.523 54.840 -0.323 0.000 0.747 88 L CB -0.670 41.237 42.059 -0.253 0.000 0.896 88 L HN 0.018 nan 8.230 nan 0.000 0.432 89 K N -0.053 119.790 120.400 -0.929 0.000 2.034 89 K HA -0.255 3.863 4.320 -0.338 0.000 0.214 89 K C 1.875 178.137 176.600 -0.564 0.000 1.051 89 K CA 2.112 57.619 56.287 -1.300 0.000 0.931 89 K CB -0.414 31.374 32.500 -1.186 0.000 0.715 89 K HN 0.492 nan 8.250 nan 0.000 0.446 90 N N 1.244 119.738 118.700 -0.344 0.000 2.120 90 N HA -0.145 4.392 4.740 -0.338 0.000 0.188 90 N C 1.766 177.201 175.510 -0.125 0.000 1.024 90 N CA 1.323 54.266 53.050 -0.178 0.000 0.852 90 N CB -0.287 38.121 38.487 -0.131 0.000 1.003 90 N HN 0.402 nan 8.380 nan 0.000 0.424 91 E N 0.503 120.617 120.200 -0.144 0.000 2.058 91 E HA -0.127 4.020 4.350 -0.338 0.000 0.194 91 E C 1.846 178.429 176.600 -0.029 0.000 0.997 91 E CA 0.682 57.027 56.400 -0.091 0.000 0.801 91 E CB -0.008 29.631 29.700 -0.102 0.000 0.746 91 E HN 0.240 nan 8.360 nan 0.000 0.450 92 I N 1.281 121.851 120.570 0.001 0.000 2.179 92 I HA -0.242 3.725 4.170 -0.338 0.000 0.242 92 I C 2.484 178.803 176.117 0.338 0.000 1.088 92 I CA 1.385 62.828 61.300 0.239 0.000 1.357 92 I CB -1.108 37.065 38.000 0.289 0.000 1.051 92 I HN 0.201 nan 8.210 nan 0.000 0.409 93 E N 1.376 121.686 120.200 0.183 0.000 2.070 93 E HA -0.261 3.886 4.350 -0.338 0.000 0.197 93 E C 2.159 178.872 176.600 0.187 0.000 1.004 93 E CA 1.713 58.246 56.400 0.221 0.000 0.805 93 E CB 0.089 29.823 29.700 0.056 0.000 0.744 93 E HN 0.429 nan 8.360 nan 0.000 0.451 94 K N 0.153 120.594 120.400 0.068 0.000 2.097 94 K HA -0.130 3.987 4.320 -0.338 0.000 0.205 94 K C 2.260 178.843 176.600 -0.028 0.000 1.050 94 K CA 1.137 57.433 56.287 0.015 0.000 0.938 94 K CB -0.049 32.437 32.500 -0.024 0.000 0.718 94 K HN -0.001 nan 8.250 nan 0.000 0.442 95 K N -0.149 120.203 120.400 -0.080 0.000 2.076 95 K HA -0.083 4.034 4.320 -0.338 0.000 0.204 95 K C 1.227 177.615 176.600 -0.354 0.000 1.051 95 K CA 1.269 57.385 56.287 -0.285 0.000 0.949 95 K CB 0.184 32.391 32.500 -0.488 0.000 0.726 95 K HN 0.150 nan 8.250 nan 0.000 0.443 96 Y N -2.322 117.958 120.300 -0.034 0.000 2.483 96 Y HA 0.103 4.454 4.550 -0.332 0.000 0.258 96 Y C 1.086 176.722 175.900 -0.440 0.000 1.083 96 Y CA -0.190 57.760 58.100 -0.249 0.000 1.283 96 Y CB 0.601 38.841 38.460 -0.366 0.000 1.178 96 Y HN -0.005 nan 8.280 nan 0.000 0.515 97 Y N -1.005 119.389 120.300 0.157 0.000 2.472 97 Y HA -0.017 4.387 4.550 -0.243 0.000 0.288 97 Y C 2.468 178.401 175.900 0.054 0.000 1.154 97 Y CA 0.444 58.605 58.100 0.102 0.000 1.238 97 Y CB -0.520 37.998 38.460 0.097 0.000 1.287 97 Y HN -0.099 nan 8.280 nan 0.000 0.524 98 Q N 1.137 121.042 119.800 0.175 0.000 2.062 98 Q HA -0.209 3.928 4.340 -0.338 0.000 0.209 98 Q C -0.928 175.101 176.000 0.048 0.000 0.996 98 Q CA 2.765 58.620 55.803 0.086 0.000 0.859 98 Q CB -1.079 27.691 28.738 0.052 0.000 0.920 98 Q HN 0.241 nan 8.270 nan 0.000 0.415 99 P HA -0.133 nan 4.420 nan 0.000 0.221 99 P C -0.196 177.111 177.300 0.011 0.000 1.145 99 P CA 1.484 64.585 63.100 0.001 0.000 0.795 99 P CB 0.018 31.702 31.700 -0.026 0.000 0.775 100 K N -0.919 119.496 120.400 0.025 0.000 2.493 100 K HA 0.169 4.286 4.320 -0.338 0.000 0.207 100 K C -0.155 176.480 176.600 0.058 0.000 1.033 100 K CA -0.200 56.108 56.287 0.035 0.000 1.161 100 K CB -0.610 31.905 32.500 0.024 0.000 0.873 100 K HN 0.020 nan 8.250 nan 0.000 0.491 101 N N 2.412 121.144 118.700 0.054 0.000 2.716 101 N HA -0.225 4.312 4.740 -0.338 0.000 0.250 101 N C -1.019 174.537 175.510 0.076 0.000 1.033 101 N CA 0.717 53.800 53.050 0.056 0.000 0.727 101 N CB -0.666 37.846 38.487 0.042 0.000 0.950 101 N HN 0.385 nan 8.380 nan 0.000 0.541 102 Q N -0.461 119.407 119.800 0.112 0.000 2.351 102 Q HA 0.606 4.743 4.340 -0.338 0.000 0.273 102 Q C -0.026 176.036 176.000 0.104 0.000 1.077 102 Q CA -0.748 55.133 55.803 0.130 0.000 0.843 102 Q CB 1.981 30.866 28.738 0.245 0.000 1.367 102 Q HN 0.334 nan 8.270 nan 0.000 0.449 103 T N -2.212 112.343 114.554 0.002 0.000 2.908 103 T HA 0.618 4.765 4.350 -0.338 0.000 0.290 103 T C 0.082 174.655 174.700 -0.211 0.000 1.034 103 T CA -0.776 61.290 62.100 -0.056 0.000 1.010 103 T CB 0.729 69.566 68.868 -0.053 0.000 1.068 103 T HN 0.422 nan 8.240 nan 0.000 0.481 104 I N 3.101 123.550 120.570 -0.202 0.000 2.556 104 I HA 0.113 4.080 4.170 -0.338 0.000 0.284 104 I C 0.788 176.840 176.117 -0.109 0.000 1.114 104 I CA -0.546 60.619 61.300 -0.224 0.000 1.418 104 I CB 0.304 38.230 38.000 -0.124 0.000 1.394 104 I HN 0.541 nan 8.210 nan 0.000 0.552 105 H N 5.860 125.007 119.070 0.128 0.000 2.767 105 H HA 0.285 4.621 4.556 -0.366 0.000 0.316 105 H C -0.536 174.947 175.328 0.259 0.000 1.059 105 H CA -0.240 55.936 56.048 0.213 0.000 1.461 105 H CB 1.220 31.161 29.762 0.298 0.000 1.475 105 H HN 0.225 nan 8.280 nan 0.000 0.531 106 V N 5.701 125.809 119.914 0.323 0.000 2.443 106 V HA 0.151 4.069 4.120 -0.338 0.000 0.293 106 V C -0.777 175.388 176.094 0.119 0.000 1.021 106 V CA -0.795 61.665 62.300 0.266 0.000 0.848 106 V CB 0.809 32.767 31.823 0.224 0.000 0.998 106 V HN 0.568 nan 8.190 nan 0.000 0.424 107 Y N 3.235 123.527 120.300 -0.013 0.000 2.420 107 Y HA 0.675 5.010 4.550 -0.358 0.000 0.334 107 Y C 0.402 176.244 175.900 -0.096 0.000 1.094 107 Y CA -0.672 57.390 58.100 -0.064 0.000 1.126 107 Y CB 1.986 40.371 38.460 -0.124 0.000 1.217 107 Y HN 0.493 nan 8.280 nan 0.000 0.462 108 K N 2.913 123.325 120.400 0.021 0.000 2.444 108 K HA 0.495 4.612 4.320 -0.338 0.000 0.252 108 K C -2.854 173.767 176.600 0.034 0.000 0.993 108 K CA -2.242 54.050 56.287 0.010 0.000 0.847 108 K CB 1.863 34.370 32.500 0.012 0.000 1.340 108 K HN 0.281 nan 8.250 nan 0.000 0.446 109 P HA -0.101 nan 4.420 nan 0.000 0.265 109 P C -0.929 176.448 177.300 0.128 0.000 1.187 109 P CA 0.137 63.311 63.100 0.124 0.000 0.766 109 P CB 0.298 32.230 31.700 0.386 0.000 0.820 110 D N 2.344 122.795 120.400 0.084 0.000 2.586 110 D HA 0.157 4.594 4.640 -0.338 0.000 0.234 110 D C 1.294 177.668 176.300 0.123 0.000 1.132 110 D CA 1.707 55.760 54.000 0.088 0.000 0.860 110 D CB -0.376 40.467 40.800 0.072 0.000 1.159 110 D HN 0.672 nan 8.370 nan 0.000 0.490 111 G N 2.704 111.541 108.800 0.061 0.000 2.168 111 G HA2 -0.266 3.491 3.960 -0.338 0.000 0.257 111 G HA3 -0.266 3.491 3.960 -0.338 0.000 0.257 111 G C 0.064 174.981 174.900 0.029 0.000 0.997 111 G CA 0.186 45.301 45.100 0.025 0.000 0.708 111 G HN 0.672 nan 8.290 nan 0.000 0.520 112 C N -1.253 118.094 119.300 0.079 0.000 2.498 112 C HA 0.719 4.976 4.460 -0.338 0.000 0.316 112 C C 1.086 176.125 174.990 0.082 0.000 1.209 112 C CA -0.427 58.655 59.018 0.107 0.000 1.518 112 C CB 2.033 29.920 27.740 0.245 0.000 2.147 112 C HN 0.500 nan 8.230 nan 0.000 0.483 113 E N 0.975 121.213 120.200 0.062 0.000 2.372 113 E HA 0.124 4.271 4.350 -0.338 0.000 0.201 113 E C 0.829 177.460 176.600 0.051 0.000 0.938 113 E CA 0.512 56.939 56.400 0.044 0.000 0.944 113 E CB 0.490 30.205 29.700 0.024 0.000 0.937 113 E HN 0.840 nan 8.360 nan 0.000 0.495 114 S N -1.685 114.052 115.700 0.061 0.000 2.697 114 S HA 0.308 4.575 4.470 -0.338 0.000 0.289 114 S C 0.824 175.459 174.600 0.058 0.000 1.149 114 S CA -0.575 57.650 58.200 0.043 0.000 0.850 114 S CB 1.230 64.448 63.200 0.029 0.000 1.151 114 S HN 0.047 nan 8.310 nan 0.000 0.491 115 E N 0.397 120.590 120.200 -0.012 0.000 2.110 115 E HA -0.105 4.042 4.350 -0.338 0.000 0.193 115 E C 2.064 178.736 176.600 0.120 0.000 0.988 115 E CA 1.263 57.637 56.400 -0.043 0.000 0.804 115 E CB -0.510 29.095 29.700 -0.158 0.000 0.745 115 E HN 0.751 nan 8.360 nan 0.000 0.458 116 A N 1.557 124.426 122.820 0.081 0.000 1.908 116 A HA -0.244 3.873 4.320 -0.338 0.000 0.218 116 A C 1.784 179.418 177.584 0.084 0.000 1.181 116 A CA 1.969 54.052 52.037 0.077 0.000 0.627 116 A CB -0.589 18.435 19.000 0.040 0.000 0.818 116 A HN 0.298 nan 8.150 nan 0.000 0.445 117 D N -1.055 119.396 120.400 0.085 0.000 2.104 117 D HA -0.165 4.273 4.640 -0.338 0.000 0.194 117 D C 1.632 177.988 176.300 0.092 0.000 0.994 117 D CA 1.375 55.411 54.000 0.061 0.000 0.830 117 D CB -0.540 40.299 40.800 0.064 0.000 0.959 117 D HN 0.483 nan 8.370 nan 0.000 0.452 118 F N 1.548 121.549 119.950 0.084 0.000 2.134 118 F HA -0.154 4.171 4.527 -0.336 0.000 0.299 118 F C 2.288 178.204 175.800 0.194 0.000 1.097 118 F CA 1.585 59.722 58.000 0.229 0.000 1.264 118 F CB -0.181 39.037 39.000 0.364 0.000 1.001 118 F HN -0.061 nan 8.300 nan 0.000 0.479 119 A N -1.220 121.830 122.820 0.383 0.000 1.930 119 A HA -0.167 3.950 4.320 -0.338 0.000 0.217 119 A C 2.318 179.907 177.584 0.010 0.000 1.175 119 A CA 1.744 53.901 52.037 0.200 0.000 0.627 119 A CB -1.337 17.733 19.000 0.116 0.000 0.815 119 A HN 0.439 nan 8.150 nan 0.000 0.443 120 S N -0.698 114.988 115.700 -0.024 0.000 2.368 120 S HA -0.160 4.107 4.470 -0.338 0.000 0.225 120 S C 2.071 176.562 174.600 -0.181 0.000 1.030 120 S CA 1.806 59.954 58.200 -0.087 0.000 0.999 120 S CB -0.260 62.899 63.200 -0.069 0.000 0.844 120 S HN 0.575 nan 8.310 nan 0.000 0.459 121 K N -1.047 119.160 120.400 -0.321 0.000 2.076 121 K HA 0.037 4.154 4.320 -0.338 0.000 0.204 121 K C 1.174 177.367 176.600 -0.679 0.000 1.051 121 K CA 1.343 57.258 56.287 -0.619 0.000 0.949 121 K CB -0.088 31.778 32.500 -1.058 0.000 0.726 121 K HN 0.563 nan 8.250 nan 0.000 0.443 122 Y N -0.587 119.562 120.300 -0.252 0.000 2.481 122 Y HA 0.261 4.608 4.550 -0.339 0.000 0.247 122 Y C 0.546 176.362 175.900 -0.141 0.000 1.151 122 Y CA -0.205 57.734 58.100 -0.268 0.000 1.238 122 Y CB 1.583 39.714 38.460 -0.548 0.000 1.179 122 Y HN 0.103 nan 8.280 nan 0.000 0.524 123 G N 0.859 109.653 108.800 -0.010 0.000 2.675 123 G HA2 -0.182 3.575 3.960 -0.338 0.000 0.686 123 G HA3 -0.182 3.575 3.960 -0.338 0.000 0.686 123 G C -1.412 173.451 174.900 -0.060 0.000 1.215 123 G CA -1.172 43.906 45.100 -0.037 0.000 0.777 123 G HN 0.008 nan 8.290 nan 0.000 0.638 124 D N 0.220 120.489 120.400 -0.219 0.000 2.423 124 D HA 0.401 4.838 4.640 -0.338 0.000 0.238 124 D C 1.341 177.283 176.300 -0.598 0.000 1.142 124 D CA 0.763 54.416 54.000 -0.578 0.000 0.884 124 D CB -0.147 40.088 40.800 -0.942 0.000 1.199 124 D HN 0.742 nan 8.370 nan 0.000 0.438 125 F N -0.285 119.366 119.950 -0.499 0.000 3.027 125 F HA -0.253 4.070 4.527 -0.339 0.000 0.276 125 F C 1.353 176.426 175.800 -1.211 0.000 0.967 125 F CA -0.490 56.663 58.000 -1.412 0.000 0.929 125 F CB -1.386 37.086 39.000 -0.879 0.000 0.873 125 F HN 0.253 nan 8.300 nan 0.000 0.787 126 L N 0.898 121.774 121.223 -0.578 0.000 2.083 126 L HA -0.090 4.047 4.340 -0.338 0.000 0.209 126 L C 2.387 179.136 176.870 -0.201 0.000 1.083 126 L CA 2.372 57.130 54.840 -0.137 0.000 0.752 126 L CB -0.622 41.634 42.059 0.329 0.000 0.899 126 L HN 0.543 nan 8.230 nan 0.000 0.433 127 W N -0.586 120.471 121.300 -0.405 0.000 2.421 127 W HA -0.097 4.363 4.660 -0.332 0.000 0.270 127 W C 1.689 178.053 176.519 -0.257 0.000 1.233 127 W CA 0.966 57.975 57.345 -0.560 0.000 1.226 127 W CB -0.923 27.793 29.460 -1.239 0.000 1.121 127 W HN 0.189 nan 8.180 nan 0.000 0.579 128 E N 0.710 120.535 120.200 -0.625 0.000 2.230 128 E HA -0.079 4.068 4.350 -0.338 0.000 0.192 128 E C 1.811 178.312 176.600 -0.166 0.000 0.987 128 E CA 0.770 56.968 56.400 -0.336 0.000 0.841 128 E CB -0.039 29.401 29.700 -0.434 0.000 0.783 128 E HN 0.187 nan 8.360 nan 0.000 0.481 129 K N 0.954 121.258 120.400 -0.159 0.000 2.005 129 K HA -0.038 4.079 4.320 -0.338 0.000 0.206 129 K C 0.439 177.034 176.600 -0.008 0.000 1.044 129 K CA 1.223 57.471 56.287 -0.065 0.000 0.942 129 K CB 0.286 32.755 32.500 -0.052 0.000 0.727 129 K HN 0.165 nan 8.250 nan 0.000 0.439 130 D N -1.247 119.170 120.400 0.029 0.000 2.937 130 D HA 0.056 4.493 4.640 -0.338 0.000 0.215 130 D C -0.646 175.740 176.300 0.144 0.000 1.274 130 D CA -0.392 53.654 54.000 0.076 0.000 0.869 130 D CB 1.321 42.167 40.800 0.076 0.000 1.675 130 D HN -0.210 nan 8.370 nan 0.000 0.538 131 D N 1.714 122.208 120.400 0.157 0.000 2.177 131 D HA -0.218 4.219 4.640 -0.338 0.000 0.189 131 D C 1.162 177.634 176.300 0.287 0.000 1.002 131 D CA 1.617 55.750 54.000 0.222 0.000 0.845 131 D CB -0.025 40.888 40.800 0.187 0.000 0.960 131 D HN 0.487 nan 8.370 nan 0.000 0.447 132 D N 0.179 120.742 120.400 0.271 0.000 2.127 132 D HA -0.181 4.256 4.640 -0.338 0.000 0.190 132 D C 2.005 178.521 176.300 0.360 0.000 1.000 132 D CA 1.337 55.581 54.000 0.406 0.000 0.839 132 D CB -0.317 40.678 40.800 0.325 0.000 0.955 132 D HN 0.104 nan 8.370 nan 0.000 0.446 133 K N -0.428 120.098 120.400 0.211 0.000 2.032 133 K HA -0.189 3.928 4.320 -0.338 0.000 0.209 133 K C 2.281 178.950 176.600 0.116 0.000 1.048 133 K CA 1.125 57.471 56.287 0.098 0.000 0.927 133 K CB -0.669 31.870 32.500 0.064 0.000 0.712 133 K HN 0.237 nan 8.250 nan 0.000 0.441 134 Y N 1.079 121.443 120.300 0.107 0.000 2.163 134 Y HA -0.207 4.140 4.550 -0.338 0.000 0.288 134 Y C 1.933 177.888 175.900 0.093 0.000 1.136 134 Y CA 1.952 60.141 58.100 0.149 0.000 1.147 134 Y CB -0.233 38.329 38.460 0.171 0.000 0.987 134 Y HN 0.190 nan 8.280 nan 0.000 0.509 135 D N -0.685 119.799 120.400 0.139 0.000 2.116 135 D HA -0.293 4.144 4.640 -0.338 0.000 0.193 135 D C 1.890 178.111 176.300 -0.131 0.000 0.998 135 D CA 1.973 56.006 54.000 0.055 0.000 0.836 135 D CB -0.477 40.500 40.800 0.296 0.000 0.951 135 D HN 0.515 nan 8.370 nan 0.000 0.449 136 Y N 1.204 121.280 120.300 -0.372 0.000 2.114 136 Y HA -0.183 4.168 4.550 -0.332 0.000 0.284 136 Y C 2.408 178.034 175.900 -0.457 0.000 1.143 136 Y CA 1.401 59.080 58.100 -0.702 0.000 1.135 136 Y CB -0.259 37.588 38.460 -1.022 0.000 0.980 136 Y HN -0.091 nan 8.280 nan 0.000 0.499 137 L N -0.547 120.449 121.223 -0.378 0.000 2.109 137 L HA -0.104 4.033 4.340 -0.338 0.000 0.207 137 L C 2.650 179.355 176.870 -0.276 0.000 1.086 137 L CA 1.046 55.638 54.840 -0.413 0.000 0.760 137 L CB -0.732 41.011 42.059 -0.527 0.000 0.910 137 L HN 0.295 nan 8.230 nan 0.000 0.437 138 A N -0.493 122.117 122.820 -0.350 0.000 2.021 138 A HA -0.037 4.080 4.320 -0.338 0.000 0.216 138 A C 2.136 179.511 177.584 -0.349 0.000 1.163 138 A CA 1.018 52.806 52.037 -0.414 0.000 0.676 138 A CB 0.069 18.463 19.000 -1.009 0.000 0.818 138 A HN 0.333 nan 8.150 nan 0.000 0.453 139 K N -1.734 118.458 120.400 -0.346 0.000 2.509 139 K HA 0.208 4.326 4.320 -0.338 0.000 0.205 139 K C 1.643 178.096 176.600 -0.245 0.000 1.336 139 K CA 0.691 56.827 56.287 -0.252 0.000 0.912 139 K CB -0.038 32.355 32.500 -0.178 0.000 1.568 139 K HN 0.095 nan 8.250 nan 0.000 0.475 140 V N 2.693 122.443 119.914 -0.272 0.000 2.307 140 V HA -0.187 3.730 4.120 -0.338 0.000 0.245 140 V C 2.400 178.290 176.094 -0.341 0.000 1.045 140 V CA 1.844 64.008 62.300 -0.228 0.000 1.024 140 V CB -0.239 31.485 31.823 -0.165 0.000 0.651 140 V HN 0.370 nan 8.190 nan 0.000 0.449 141 E N 0.354 120.151 120.200 -0.671 0.000 2.051 141 E HA -0.172 3.975 4.350 -0.338 0.000 0.192 141 E C 0.052 176.479 176.600 -0.288 0.000 0.991 141 E CA 1.895 57.920 56.400 -0.625 0.000 0.799 141 E CB -1.201 27.903 29.700 -0.993 0.000 0.748 141 E HN 0.444 nan 8.360 nan 0.000 0.449 142 P HA -0.087 nan 4.420 nan 0.000 0.215 142 P C 1.197 178.334 177.300 -0.272 0.000 1.153 142 P CA 2.182 65.193 63.100 -0.148 0.000 0.853 142 P CB -0.258 31.373 31.700 -0.115 0.000 0.788 143 A N -0.611 122.000 122.820 -0.349 0.000 1.858 143 A HA -0.261 3.857 4.320 -0.338 0.000 0.216 143 A C 2.300 179.411 177.584 -0.788 0.000 1.190 143 A CA 2.115 53.778 52.037 -0.624 0.000 0.617 143 A CB -1.979 16.769 19.000 -0.420 0.000 0.827 143 A HN 0.211 nan 8.150 nan 0.000 0.443 144 H N -0.283 118.560 119.070 -0.377 0.000 2.319 144 H HA -0.170 4.183 4.556 -0.338 0.000 0.297 144 H C 2.228 177.428 175.328 -0.213 0.000 1.097 144 H CA 2.306 58.268 56.048 -0.143 0.000 1.285 144 H CB -0.133 29.599 29.762 -0.050 0.000 1.368 144 H HN 0.464 nan 8.280 nan 0.000 0.495 145 R N -0.048 120.335 120.500 -0.196 0.000 2.096 145 R HA -0.093 4.044 4.340 -0.338 0.000 0.235 145 R C 2.387 178.430 176.300 -0.428 0.000 1.127 145 R CA 1.245 57.234 56.100 -0.185 0.000 0.968 145 R CB -0.415 29.871 30.300 -0.023 0.000 0.861 145 R HN 0.410 nan 8.270 nan 0.000 0.440 146 A N 0.268 122.580 122.820 -0.847 0.000 1.858 146 A HA -0.181 3.937 4.320 -0.338 0.000 0.216 146 A C 2.023 179.127 177.584 -0.801 0.000 1.190 146 A CA 1.477 52.696 52.037 -1.362 0.000 0.617 146 A CB -1.064 16.998 19.000 -1.563 0.000 0.827 146 A HN 0.553 nan 8.150 nan 0.000 0.443 147 Y N 0.216 120.188 120.300 -0.546 0.000 2.151 147 Y HA -0.256 4.086 4.550 -0.348 0.000 0.284 147 Y C 2.577 178.218 175.900 -0.430 0.000 1.166 147 Y CA 1.241 59.053 58.100 -0.480 0.000 1.163 147 Y CB -0.129 38.091 38.460 -0.400 0.000 0.974 147 Y HN 0.141 nan 8.280 nan 0.000 0.511 148 K N 0.628 120.857 120.400 -0.285 0.000 2.031 148 K HA -0.127 3.990 4.320 -0.338 0.000 0.205 148 K C 1.731 178.265 176.600 -0.111 0.000 1.049 148 K CA 1.318 57.455 56.287 -0.251 0.000 0.939 148 K CB -0.461 31.882 32.500 -0.262 0.000 0.717 148 K HN 0.505 nan 8.250 nan 0.000 0.438 149 E N 0.613 120.754 120.200 -0.099 0.000 2.150 149 E HA -0.071 4.076 4.350 -0.338 0.000 0.193 149 E C 1.862 178.496 176.600 0.057 0.000 0.985 149 E CA 0.678 57.096 56.400 0.030 0.000 0.814 149 E CB 0.006 29.752 29.700 0.076 0.000 0.752 149 E HN 0.182 nan 8.360 nan 0.000 0.466 150 L N -0.282 120.882 121.223 -0.098 0.000 2.592 150 L HA 0.082 4.220 4.340 -0.338 0.000 0.227 150 L C -0.280 176.575 176.870 -0.024 0.000 1.127 150 L CA -0.065 54.693 54.840 -0.136 0.000 0.884 150 L CB -0.135 41.649 42.059 -0.458 0.000 1.065 150 L HN 0.166 nan 8.230 nan 0.000 0.457 151 H N -0.354 118.578 119.070 -0.230 0.000 2.748 151 H HA -0.115 4.236 4.556 -0.341 0.000 0.322 151 H C -0.125 175.041 175.328 -0.271 0.000 1.208 151 H CA 0.234 56.134 56.048 -0.247 0.000 1.151 151 H CB -1.976 27.635 29.762 -0.251 0.000 1.505 151 H HN 0.198 nan 8.280 nan 0.000 0.429 152 I N -0.033 120.383 120.570 -0.257 0.000 2.416 152 I HA 0.040 4.007 4.170 -0.338 0.000 0.288 152 I C 1.166 177.185 176.117 -0.162 0.000 1.051 152 I CA 0.230 61.367 61.300 -0.272 0.000 1.375 152 I CB 1.379 39.099 38.000 -0.467 0.000 1.407 152 I HN 0.230 nan 8.210 nan 0.000 0.516 153 S N 4.375 120.059 115.700 -0.027 0.000 2.497 153 S HA 0.354 4.621 4.470 -0.338 0.000 0.221 153 S C 0.421 174.912 174.600 -0.181 0.000 1.037 153 S CA -0.009 58.147 58.200 -0.073 0.000 0.920 153 S CB 0.534 63.767 63.200 0.055 0.000 0.800 153 S HN 0.780 nan 8.310 nan 0.000 0.505 154 A N 1.165 123.882 122.820 -0.171 0.000 2.547 154 A HA 0.693 4.810 4.320 -0.338 0.000 0.297 154 A C -1.083 176.347 177.584 -0.257 0.000 1.056 154 A CA -0.732 51.097 52.037 -0.346 0.000 0.688 154 A CB 1.351 19.986 19.000 -0.609 0.000 1.282 154 A HN 0.499 nan 8.150 nan 0.000 0.400 155 V N -1.023 118.699 119.914 -0.320 0.000 2.841 155 V HA 0.842 4.759 4.120 -0.338 0.000 0.310 155 V C -0.897 175.035 176.094 -0.270 0.000 1.090 155 V CA -1.028 61.153 62.300 -0.199 0.000 0.930 155 V CB 1.349 33.143 31.823 -0.047 0.000 1.014 155 V HN 0.716 nan 8.190 nan 0.000 0.425 156 F N 2.626 122.578 119.950 0.004 0.000 2.412 156 F HA 0.661 4.971 4.527 -0.363 0.000 0.348 156 F C 1.138 176.938 175.800 0.001 0.000 1.102 156 F CA 0.411 58.401 58.000 -0.017 0.000 1.196 156 F CB 1.807 40.788 39.000 -0.032 0.000 1.144 156 F HN 0.889 nan 8.300 nan 0.000 0.541 157 T N -0.714 113.953 114.554 0.189 0.000 2.930 157 T HA 0.599 4.746 4.350 -0.338 0.000 0.290 157 T C 0.421 175.182 174.700 0.103 0.000 1.052 157 T CA -0.664 61.517 62.100 0.135 0.000 1.017 157 T CB 1.796 70.742 68.868 0.130 0.000 1.137 157 T HN 0.673 nan 8.240 nan 0.000 0.511 158 G N 1.035 109.891 108.800 0.093 0.000 3.702 158 G HA2 0.328 4.086 3.960 -0.338 0.000 0.288 158 G HA3 0.328 4.086 3.960 -0.338 0.000 0.288 158 G C 0.197 175.143 174.900 0.075 0.000 1.193 158 G CA -0.654 44.482 45.100 0.061 0.000 0.952 158 G HN 0.660 nan 8.290 nan 0.000 0.544 159 R N 0.459 121.004 120.500 0.075 0.000 2.459 159 R HA 0.685 4.822 4.340 -0.338 0.000 0.281 159 R C 0.150 176.484 176.300 0.057 0.000 1.050 159 R CA -0.140 55.997 56.100 0.062 0.000 1.055 159 R CB 1.065 31.390 30.300 0.041 0.000 1.045 159 R HN 0.191 nan 8.270 nan 0.000 0.495 160 R N 1.340 121.883 120.500 0.072 0.000 2.725 160 R HA 0.252 4.389 4.340 -0.338 0.000 0.277 160 R C 0.231 176.580 176.300 0.081 0.000 0.987 160 R CA -1.005 55.146 56.100 0.084 0.000 0.901 160 R CB 1.754 32.128 30.300 0.124 0.000 1.207 160 R HN 0.438 nan 8.270 nan 0.000 0.463 161 K N 0.690 121.136 120.400 0.077 0.000 2.074 161 K HA -0.153 3.964 4.320 -0.338 0.000 0.209 161 K C 1.563 178.207 176.600 0.075 0.000 1.048 161 K CA 2.312 58.639 56.287 0.067 0.000 0.926 161 K CB -0.042 32.495 32.500 0.062 0.000 0.713 161 K HN 0.619 nan 8.250 nan 0.000 0.444 162 S N 0.573 116.329 115.700 0.093 0.000 2.603 162 S HA -0.069 4.198 4.470 -0.338 0.000 0.229 162 S C 1.466 176.124 174.600 0.096 0.000 0.972 162 S CA 0.470 58.726 58.200 0.093 0.000 0.935 162 S CB -0.015 63.252 63.200 0.112 0.000 0.769 162 S HN 0.294 nan 8.310 nan 0.000 0.536 163 Q N 1.134 120.996 119.800 0.103 0.000 2.472 163 Q HA 0.284 4.421 4.340 -0.338 0.000 0.208 163 Q C 1.254 177.326 176.000 0.121 0.000 0.958 163 Q CA 0.232 56.099 55.803 0.106 0.000 0.932 163 Q CB -0.301 28.503 28.738 0.109 0.000 1.007 163 Q HN 0.765 nan 8.270 nan 0.000 0.508 164 G N -0.295 108.561 108.800 0.094 0.000 2.750 164 G HA2 -0.156 3.601 3.960 -0.338 0.000 0.228 164 G HA3 -0.156 3.601 3.960 -0.338 0.000 0.228 164 G C 0.331 175.274 174.900 0.072 0.000 1.367 164 G CA -0.161 44.986 45.100 0.078 0.000 0.871 164 G HN 0.787 nan 8.290 nan 0.000 0.560 165 S N -1.933 113.777 115.700 0.016 0.000 4.112 165 S HA 0.093 4.360 4.470 -0.338 0.000 0.602 165 S C 2.757 177.343 174.600 -0.023 0.000 1.939 165 S CA 3.308 61.478 58.200 -0.050 0.000 4.230 165 S CB -1.434 61.675 63.200 -0.151 0.000 0.245 165 S HN 2.767 nan 8.310 nan 0.000 0.530 166 A N 0.245 123.053 122.820 -0.021 0.000 2.125 166 A HA 0.065 4.182 4.320 -0.338 0.000 0.219 166 A C 2.101 179.694 177.584 0.015 0.000 1.156 166 A CA 2.055 54.091 52.037 -0.002 0.000 0.671 166 A CB -0.412 18.593 19.000 0.008 0.000 0.794 166 A HN 0.691 nan 8.150 nan 0.000 0.459 167 R N -0.650 119.868 120.500 0.030 0.000 2.280 167 R HA 0.096 4.233 4.340 -0.338 0.000 0.195 167 R C 1.893 178.214 176.300 0.035 0.000 0.935 167 R CA 0.720 56.840 56.100 0.033 0.000 1.033 167 R CB -0.114 30.212 30.300 0.043 0.000 0.964 167 R HN 0.422 nan 8.270 nan 0.000 0.489 168 S N 1.841 117.559 115.700 0.031 0.000 2.400 168 S HA -0.178 4.089 4.470 -0.338 0.000 0.232 168 S C 1.382 175.996 174.600 0.024 0.000 1.025 168 S CA 1.376 59.592 58.200 0.028 0.000 0.993 168 S CB -0.030 63.180 63.200 0.018 0.000 0.808 168 S HN 0.434 nan 8.310 nan 0.000 0.478 169 Q N 0.307 120.118 119.800 0.020 0.000 2.246 169 Q HA 0.326 4.463 4.340 -0.338 0.000 0.202 169 Q C -0.252 175.761 176.000 0.022 0.000 0.883 169 Q CA -0.152 55.662 55.803 0.018 0.000 0.952 169 Q CB 0.044 28.790 28.738 0.014 0.000 1.078 169 Q HN 0.433 nan 8.270 nan 0.000 0.493 170 L N 1.378 122.616 121.223 0.025 0.000 2.485 170 L HA 0.062 4.199 4.340 -0.338 0.000 0.275 170 L C 0.176 177.062 176.870 0.026 0.000 1.207 170 L CA 0.132 54.988 54.840 0.027 0.000 0.855 170 L CB 0.717 42.795 42.059 0.031 0.000 1.114 170 L HN 0.150 nan 8.230 nan 0.000 0.485 171 S N 2.557 118.273 115.700 0.026 0.000 2.690 171 S HA 0.388 4.655 4.470 -0.338 0.000 0.291 171 S C 1.303 175.921 174.600 0.030 0.000 1.138 171 S CA -0.773 57.443 58.200 0.026 0.000 1.013 171 S CB 1.774 64.991 63.200 0.029 0.000 1.053 171 S HN 0.447 nan 8.310 nan 0.000 0.539 172 I N 0.686 121.273 120.570 0.029 0.000 2.163 172 I HA -0.104 3.864 4.170 -0.338 0.000 0.243 172 I C 0.172 176.321 176.117 0.053 0.000 1.085 172 I CA 1.266 62.585 61.300 0.032 0.000 1.347 172 I CB -0.038 37.969 38.000 0.012 0.000 1.044 172 I HN 0.391 nan 8.210 nan 0.000 0.408 173 I N 1.693 122.307 120.570 0.073 0.000 2.378 173 I HA 0.272 4.239 4.170 -0.338 0.000 0.291 173 I C -0.033 176.110 176.117 0.043 0.000 0.992 173 I CA -0.337 61.017 61.300 0.090 0.000 1.154 173 I CB 1.117 39.257 38.000 0.233 0.000 1.315 173 I HN 0.276 nan 8.210 nan 0.000 0.448 174 E N 6.599 126.792 120.200 -0.011 0.000 2.392 174 E HA 0.743 4.890 4.350 -0.338 0.000 0.269 174 E C -1.283 175.243 176.600 -0.123 0.000 0.924 174 E CA -0.917 55.451 56.400 -0.054 0.000 0.784 174 E CB 2.913 32.598 29.700 -0.025 0.000 1.292 174 E HN 0.358 nan 8.360 nan 0.000 0.447 175 I N 1.174 121.630 120.570 -0.189 0.000 2.433 175 I HA 0.255 4.222 4.170 -0.338 0.000 0.292 175 I C -1.022 175.019 176.117 -0.126 0.000 1.001 175 I CA -0.913 60.239 61.300 -0.247 0.000 1.119 175 I CB 1.829 39.483 38.000 -0.575 0.000 1.289 175 I HN 0.576 nan 8.210 nan 0.000 0.438 176 D N 5.738 126.076 120.400 -0.104 0.000 2.464 176 D HA 0.131 4.568 4.640 -0.338 0.000 0.243 176 D C 0.537 176.826 176.300 -0.019 0.000 1.104 176 D CA -0.125 53.847 54.000 -0.045 0.000 0.883 176 D CB 1.101 41.854 40.800 -0.079 0.000 1.050 176 D HN 0.549 nan 8.370 nan 0.000 0.524 177 E N 2.390 122.627 120.200 0.061 0.000 2.285 177 E HA -0.089 4.058 4.350 -0.338 0.000 0.194 177 E C 1.653 178.304 176.600 0.084 0.000 0.997 177 E CA 0.091 56.554 56.400 0.105 0.000 0.845 177 E CB 0.386 30.209 29.700 0.204 0.000 0.782 177 E HN 0.372 nan 8.360 nan 0.000 0.491 178 L N 1.524 122.799 121.223 0.087 0.000 2.056 178 L HA -0.116 4.021 4.340 -0.338 0.000 0.207 178 L C 1.449 178.420 176.870 0.169 0.000 1.078 178 L CA 1.688 56.597 54.840 0.114 0.000 0.749 178 L CB -0.376 41.752 42.059 0.116 0.000 0.901 178 L HN 0.061 nan 8.230 nan 0.000 0.433 179 N N 0.008 118.777 118.700 0.115 0.000 2.422 179 N HA 0.070 4.607 4.740 -0.338 0.000 0.181 179 N C 1.196 176.645 175.510 -0.102 0.000 1.080 179 N CA 0.945 54.039 53.050 0.074 0.000 0.893 179 N CB 0.157 38.629 38.487 -0.025 0.000 0.973 179 N HN 0.482 nan 8.380 nan 0.000 0.456 180 G N 1.520 110.273 108.800 -0.078 0.000 2.160 180 G HA2 -0.241 3.516 3.960 -0.338 0.000 0.244 180 G HA3 -0.241 3.516 3.960 -0.338 0.000 0.244 180 G C 0.011 174.809 174.900 -0.170 0.000 1.022 180 G CA 0.550 45.597 45.100 -0.089 0.000 0.741 180 G HN 0.460 nan 8.290 nan 0.000 0.508 181 I N -2.768 117.659 120.570 -0.239 0.000 2.785 181 I HA 0.892 4.859 4.170 -0.338 0.000 0.302 181 I C -0.060 175.898 176.117 -0.265 0.000 1.069 181 I CA -1.785 59.326 61.300 -0.316 0.000 1.045 181 I CB 2.137 39.805 38.000 -0.554 0.000 1.236 181 I HN 0.077 nan 8.210 nan 0.000 0.429 182 L N 4.049 125.095 121.223 -0.296 0.000 2.343 182 L HA 0.578 4.715 4.340 -0.338 0.000 0.275 182 L C -0.752 175.928 176.870 -0.317 0.000 1.056 182 L CA -0.243 54.414 54.840 -0.304 0.000 0.804 182 L CB 1.016 42.834 42.059 -0.401 0.000 1.203 182 L HN 0.662 nan 8.230 nan 0.000 0.440 183 K N 6.063 126.326 120.400 -0.228 0.000 2.376 183 K HA 0.510 4.627 4.320 -0.338 0.000 0.257 183 K C -1.391 175.137 176.600 -0.121 0.000 0.939 183 K CA -0.519 55.666 56.287 -0.170 0.000 0.809 183 K CB 2.203 34.650 32.500 -0.088 0.000 1.121 183 K HN 0.494 nan 8.250 nan 0.000 0.425 184 I N 2.503 123.001 120.570 -0.120 0.000 2.354 184 I HA 0.198 4.165 4.170 -0.338 0.000 0.292 184 I C -0.255 175.924 176.117 0.102 0.000 0.989 184 I CA -0.744 60.552 61.300 -0.008 0.000 1.188 184 I CB 1.214 39.188 38.000 -0.043 0.000 1.342 184 I HN 0.393 nan 8.210 nan 0.000 0.457 185 N N 8.097 126.849 118.700 0.087 0.000 3.044 185 N HA 0.211 4.748 4.740 -0.338 0.000 0.254 185 N C -2.051 173.479 175.510 0.033 0.000 1.253 185 N CA -1.285 51.806 53.050 0.068 0.000 0.944 185 N CB 1.080 39.594 38.487 0.045 0.000 1.217 185 N HN 0.404 nan 8.380 nan 0.000 0.498 186 P HA -0.018 nan 4.420 nan 0.000 0.225 186 P C 0.856 178.027 177.300 -0.215 0.000 1.156 186 P CA 0.606 63.663 63.100 -0.072 0.000 0.787 186 P CB 0.694 32.322 31.700 -0.121 0.000 0.802 187 L N -0.337 120.753 121.223 -0.222 0.000 2.741 187 L HA 0.232 4.369 4.340 -0.338 0.000 0.237 187 L C 2.228 179.046 176.870 -0.087 0.000 1.178 187 L CA -0.230 54.425 54.840 -0.308 0.000 0.973 187 L CB -0.382 41.474 42.059 -0.339 0.000 1.255 187 L HN -0.138 nan 8.230 nan 0.000 0.498 188 I N 0.616 121.164 120.570 -0.037 0.000 2.236 188 I HA -0.339 3.628 4.170 -0.338 0.000 0.249 188 I C 1.459 177.622 176.117 0.077 0.000 1.102 188 I CA 1.617 62.934 61.300 0.029 0.000 1.365 188 I CB 0.222 38.237 38.000 0.024 0.000 1.051 188 I HN 0.525 nan 8.210 nan 0.000 0.420 189 N N -0.542 118.221 118.700 0.104 0.000 2.280 189 N HA -0.017 4.520 4.740 -0.338 0.000 0.192 189 N C -0.460 175.233 175.510 0.305 0.000 1.109 189 N CA 0.114 53.268 53.050 0.172 0.000 0.855 189 N CB 0.061 38.641 38.487 0.154 0.000 0.974 189 N HN 0.226 nan 8.380 nan 0.000 0.482 190 W N 2.421 123.722 121.300 0.003 0.000 2.261 190 W HA 0.195 4.656 4.660 -0.332 0.000 0.323 190 W C 1.200 177.735 176.519 0.027 0.000 1.243 190 W CA -0.929 56.417 57.345 0.001 0.000 1.210 190 W CB 0.241 29.684 29.460 -0.028 0.000 1.149 190 W HN -0.152 nan 8.180 nan 0.000 0.562 191 T N -0.280 114.364 114.554 0.150 0.000 2.816 191 T HA 0.140 4.287 4.350 -0.338 0.000 0.282 191 T C 0.779 175.579 174.700 0.166 0.000 0.993 191 T CA -0.372 61.808 62.100 0.133 0.000 0.994 191 T CB 0.628 69.530 68.868 0.057 0.000 1.025 191 T HN 0.294 nan 8.240 nan 0.000 0.529 192 F N 1.191 121.171 119.950 0.049 0.000 2.171 192 F HA 0.030 4.352 4.527 -0.341 0.000 0.300 192 F C 2.235 178.045 175.800 0.016 0.000 1.090 192 F CA 1.532 59.559 58.000 0.046 0.000 1.293 192 F CB -0.394 38.625 39.000 0.032 0.000 1.013 192 F HN 0.662 nan 8.300 nan 0.000 0.486 193 E N 0.110 120.359 120.200 0.081 0.000 2.077 193 E HA -0.231 3.916 4.350 -0.338 0.000 0.193 193 E C 2.174 178.690 176.600 -0.140 0.000 0.989 193 E CA 1.574 57.958 56.400 -0.028 0.000 0.800 193 E CB -0.494 29.202 29.700 -0.007 0.000 0.746 193 E HN 0.518 nan 8.360 nan 0.000 0.452 194 Q N 0.061 119.738 119.800 -0.204 0.000 2.096 194 Q HA -0.147 3.990 4.340 -0.338 0.000 0.204 194 Q C 2.273 178.126 176.000 -0.245 0.000 0.982 194 Q CA 1.520 57.059 55.803 -0.440 0.000 0.850 194 Q CB -0.192 28.021 28.738 -0.875 0.000 0.901 194 Q HN 0.169 nan 8.270 nan 0.000 0.422 195 V N 1.274 121.181 119.914 -0.012 0.000 2.237 195 V HA -0.258 3.659 4.120 -0.338 0.000 0.245 195 V C 2.331 178.388 176.094 -0.062 0.000 1.046 195 V CA 1.619 63.971 62.300 0.086 0.000 1.007 195 V CB -0.505 31.262 31.823 -0.095 0.000 0.638 195 V HN 0.254 nan 8.190 nan 0.000 0.445 196 K N -0.203 120.028 120.400 -0.282 0.000 2.063 196 K HA -0.227 3.890 4.320 -0.338 0.000 0.208 196 K C 2.241 178.770 176.600 -0.118 0.000 1.048 196 K CA 1.671 57.800 56.287 -0.262 0.000 0.928 196 K CB -0.456 31.865 32.500 -0.299 0.000 0.713 196 K HN 0.596 nan 8.250 nan 0.000 0.442 197 Q N -0.620 119.124 119.800 -0.093 0.000 2.045 197 Q HA -0.244 3.893 4.340 -0.338 0.000 0.206 197 Q C 2.099 178.101 176.000 0.003 0.000 0.991 197 Q CA 1.970 57.734 55.803 -0.065 0.000 0.851 197 Q CB -0.330 28.339 28.738 -0.115 0.000 0.911 197 Q HN 0.368 nan 8.270 nan 0.000 0.418 198 Y N 0.697 120.980 120.300 -0.029 0.000 2.128 198 Y HA -0.273 4.074 4.550 -0.338 0.000 0.284 198 Y C 2.088 178.010 175.900 0.037 0.000 1.154 198 Y CA 1.651 59.789 58.100 0.065 0.000 1.149 198 Y CB -0.125 38.480 38.460 0.242 0.000 0.976 198 Y HN 0.184 nan 8.280 nan 0.000 0.505 199 I N 0.415 121.098 120.570 0.189 0.000 2.163 199 I HA -0.333 3.635 4.170 -0.338 0.000 0.243 199 I C 1.831 177.957 176.117 0.015 0.000 1.085 199 I CA 1.841 63.203 61.300 0.103 0.000 1.347 199 I CB -1.246 36.756 38.000 0.003 0.000 1.044 199 I HN 0.324 nan 8.210 nan 0.000 0.408 200 D N 1.010 121.392 120.400 -0.031 0.000 2.097 200 D HA -0.073 4.365 4.640 -0.338 0.000 0.197 200 D C 2.260 178.529 176.300 -0.052 0.000 0.984 200 D CA 1.512 55.495 54.000 -0.028 0.000 0.826 200 D CB -0.165 40.609 40.800 -0.042 0.000 0.973 200 D HN 0.298 nan 8.370 nan 0.000 0.460 201 A N 0.740 123.502 122.820 -0.098 0.000 2.019 201 A HA -0.121 3.996 4.320 -0.338 0.000 0.219 201 A C 1.681 179.167 177.584 -0.163 0.000 1.164 201 A CA 1.104 53.064 52.037 -0.128 0.000 0.644 201 A CB -0.201 18.707 19.000 -0.153 0.000 0.805 201 A HN 0.155 nan 8.150 nan 0.000 0.449 202 N N -0.107 118.463 118.700 -0.217 0.000 2.214 202 N HA 0.005 4.542 4.740 -0.338 0.000 0.214 202 N C -0.593 174.887 175.510 -0.050 0.000 1.132 202 N CA -0.020 52.915 53.050 -0.193 0.000 0.856 202 N CB 0.236 38.487 38.487 -0.393 0.000 1.020 202 N HN 0.296 nan 8.380 nan 0.000 0.509 203 N N 0.634 119.325 118.700 -0.015 0.000 2.716 203 N HA -0.140 4.397 4.740 -0.338 0.000 0.250 203 N C -0.665 174.898 175.510 0.088 0.000 1.033 203 N CA 0.416 53.488 53.050 0.035 0.000 0.727 203 N CB -1.583 36.908 38.487 0.007 0.000 0.950 203 N HN 0.044 nan 8.380 nan 0.000 0.541 204 V N 0.854 120.855 119.914 0.144 0.000 2.508 204 V HA 0.202 4.119 4.120 -0.338 0.000 0.281 204 V C -1.561 174.688 176.094 0.257 0.000 1.041 204 V CA -1.013 61.430 62.300 0.238 0.000 1.016 204 V CB 0.906 32.896 31.823 0.279 0.000 0.984 204 V HN 0.052 nan 8.190 nan 0.000 0.478 205 P HA 0.300 nan 4.420 nan 0.000 0.271 205 P C -1.208 176.217 177.300 0.209 0.000 1.216 205 P CA 0.127 63.301 63.100 0.123 0.000 0.776 205 P CB 0.264 31.992 31.700 0.047 0.000 0.881 206 Y N -0.357 119.973 120.300 0.050 0.000 2.638 206 Y HA 0.546 4.889 4.550 -0.345 0.000 0.339 206 Y C -0.362 175.552 175.900 0.022 0.000 1.084 206 Y CA -1.706 56.426 58.100 0.054 0.000 1.068 206 Y CB 0.707 39.204 38.460 0.062 0.000 1.294 206 Y HN 0.120 nan 8.280 nan 0.000 0.480 207 N N 1.974 120.774 118.700 0.165 0.000 2.452 207 N HA -0.035 4.503 4.740 -0.338 0.000 0.266 207 N C 0.776 176.283 175.510 -0.005 0.000 1.209 207 N CA 0.745 53.811 53.050 0.027 0.000 0.929 207 N CB 0.893 39.420 38.487 0.066 0.000 1.063 207 N HN 0.995 nan 8.380 nan 0.000 0.472 208 E N 3.824 123.938 120.200 -0.143 0.000 2.265 208 E HA -0.158 3.989 4.350 -0.338 0.000 0.196 208 E C 1.335 177.919 176.600 -0.025 0.000 0.996 208 E CA 0.804 57.131 56.400 -0.121 0.000 0.832 208 E CB -0.166 29.448 29.700 -0.143 0.000 0.756 208 E HN 0.605 nan 8.360 nan 0.000 0.491 209 L N 0.444 121.610 121.223 -0.095 0.000 2.265 209 L HA -0.147 3.990 4.340 -0.338 0.000 0.215 209 L C 2.486 179.421 176.870 0.108 0.000 1.117 209 L CA 0.409 55.154 54.840 -0.158 0.000 0.782 209 L CB -0.379 41.292 42.059 -0.646 0.000 0.914 209 L HN 0.236 nan 8.230 nan 0.000 0.441 210 L N -0.043 121.287 121.223 0.178 0.000 2.127 210 L HA -0.234 3.903 4.340 -0.338 0.000 0.211 210 L C 1.912 178.915 176.870 0.221 0.000 1.089 210 L CA 1.831 56.821 54.840 0.251 0.000 0.757 210 L CB -0.557 41.690 42.059 0.313 0.000 0.899 210 L HN 0.240 nan 8.230 nan 0.000 0.434 211 D N -0.549 119.985 120.400 0.224 0.000 2.350 211 D HA -0.106 4.331 4.640 -0.338 0.000 0.216 211 D C 2.003 178.378 176.300 0.125 0.000 0.968 211 D CA 1.017 55.118 54.000 0.169 0.000 0.894 211 D CB 0.028 40.922 40.800 0.156 0.000 0.909 211 D HN 0.431 nan 8.370 nan 0.000 0.520 212 L N -0.761 120.554 121.223 0.152 0.000 2.592 212 L HA 0.221 4.358 4.340 -0.338 0.000 0.227 212 L C 1.435 178.360 176.870 0.091 0.000 1.127 212 L CA 0.308 55.236 54.840 0.147 0.000 0.884 212 L CB 0.211 42.408 42.059 0.230 0.000 1.065 212 L HN 0.078 nan 8.230 nan 0.000 0.457 213 G N -1.145 107.708 108.800 0.087 0.000 2.148 213 G HA2 -0.299 3.458 3.960 -0.338 0.000 0.203 213 G HA3 -0.299 3.458 3.960 -0.338 0.000 0.203 213 G C -0.114 174.734 174.900 -0.087 0.000 0.993 213 G CA -0.617 44.473 45.100 -0.018 0.000 0.661 213 G HN 0.241 nan 8.290 nan 0.000 0.518 214 Y N 1.594 121.872 120.300 -0.037 0.000 2.530 214 Y HA 0.360 4.708 4.550 -0.337 0.000 0.340 214 Y C 2.020 177.907 175.900 -0.021 0.000 1.247 214 Y CA -0.002 58.060 58.100 -0.062 0.000 1.727 214 Y CB 0.159 38.537 38.460 -0.136 0.000 1.613 214 Y HN 0.202 nan 8.280 nan 0.000 0.464 215 R N 0.125 120.633 120.500 0.014 0.000 2.236 215 R HA 0.007 4.145 4.340 -0.338 0.000 0.208 215 R C 0.382 176.693 176.300 0.018 0.000 1.036 215 R CA 0.537 56.610 56.100 -0.045 0.000 1.001 215 R CB 0.315 30.386 30.300 -0.380 0.000 0.896 215 R HN 0.282 nan 8.270 nan 0.000 0.464 216 S N 0.180 115.897 115.700 0.028 0.000 2.614 216 S HA 0.511 4.778 4.470 -0.338 0.000 0.288 216 S C -1.078 173.589 174.600 0.113 0.000 1.137 216 S CA -0.717 57.517 58.200 0.056 0.000 0.992 216 S CB 1.031 64.204 63.200 -0.046 0.000 1.026 216 S HN 0.049 nan 8.310 nan 0.000 0.486 217 I N 4.263 124.927 120.570 0.157 0.000 2.447 217 I HA 0.579 4.546 4.170 -0.338 0.000 0.287 217 I C 0.743 177.015 176.117 0.257 0.000 1.023 217 I CA -0.364 61.065 61.300 0.213 0.000 1.083 217 I CB 1.852 39.941 38.000 0.148 0.000 1.245 217 I HN 0.761 nan 8.210 nan 0.000 0.434 218 G N 4.049 113.012 108.800 0.272 0.000 3.286 218 G HA2 0.306 4.063 3.960 -0.338 0.000 0.166 218 G HA3 0.306 4.063 3.960 -0.338 0.000 0.166 218 G C -0.842 174.120 174.900 0.103 0.000 1.155 218 G CA -0.289 44.915 45.100 0.174 0.000 0.871 218 G HN 0.383 nan 8.290 nan 0.000 0.637 219 D N -0.131 120.141 120.400 -0.214 0.000 2.362 219 D HA 0.182 4.619 4.640 -0.338 0.000 0.242 219 D C 1.239 177.061 176.300 -0.797 0.000 1.132 219 D CA -0.181 53.445 54.000 -0.623 0.000 0.907 219 D CB 1.065 41.280 40.800 -0.975 0.000 1.195 219 D HN 0.433 nan 8.370 nan 0.000 0.429 220 Y N 1.001 120.655 120.300 -1.077 0.000 2.274 220 Y HA -0.208 4.137 4.550 -0.342 0.000 0.290 220 Y C 1.762 177.289 175.900 -0.621 0.000 1.145 220 Y CA 1.559 58.911 58.100 -1.246 0.000 1.203 220 Y CB -0.687 37.069 38.460 -1.174 0.000 0.984 220 Y HN 0.498 nan 8.280 nan 0.000 0.533 221 H N -1.972 116.476 119.070 -1.037 0.000 2.547 221 H HA 0.392 4.747 4.556 -0.336 0.000 0.266 221 H C 0.519 175.584 175.328 -0.439 0.000 0.988 221 H CA 0.234 55.838 56.048 -0.740 0.000 1.147 221 H CB -0.202 28.725 29.762 -1.392 0.000 1.365 221 H HN 0.242 nan 8.280 nan 0.000 0.589 222 S N -0.238 115.276 115.700 -0.311 0.000 3.009 222 S HA 0.202 4.469 4.470 -0.338 0.000 0.254 222 S C -0.308 174.264 174.600 -0.047 0.000 1.004 222 S CA -0.363 57.774 58.200 -0.105 0.000 1.119 222 S CB 0.782 63.927 63.200 -0.093 0.000 1.075 222 S HN 0.406 nan 8.310 nan 0.000 0.618 223 T N 2.629 117.210 114.554 0.045 0.000 2.841 223 T HA 0.503 4.650 4.350 -0.338 0.000 0.285 223 T C -0.869 173.999 174.700 0.281 0.000 0.991 223 T CA -0.659 61.562 62.100 0.201 0.000 0.966 223 T CB 1.728 70.865 68.868 0.448 0.000 0.962 223 T HN -0.050 nan 8.240 nan 0.000 0.438 224 Q N 2.711 122.565 119.800 0.089 0.000 2.387 224 Q HA 0.497 4.634 4.340 -0.338 0.000 0.273 224 Q C -2.518 173.261 176.000 -0.368 0.000 1.089 224 Q CA -2.423 53.353 55.803 -0.046 0.000 0.824 224 Q CB 2.229 30.948 28.738 -0.032 0.000 1.367 224 Q HN 0.363 nan 8.270 nan 0.000 0.443 225 P HA 0.110 nan 4.420 nan 0.000 0.272 225 P C -0.400 176.693 177.300 -0.344 0.000 1.230 225 P CA -0.200 62.428 63.100 -0.788 0.000 0.788 225 P CB 0.654 31.936 31.700 -0.697 0.000 0.949 226 V N -3.590 116.166 119.914 -0.263 0.000 2.994 226 V HA 0.876 4.793 4.120 -0.338 0.000 0.318 226 V C 0.108 176.134 176.094 -0.113 0.000 1.085 226 V CA -1.214 60.995 62.300 -0.153 0.000 0.998 226 V CB 0.594 32.337 31.823 -0.132 0.000 1.063 226 V HN 0.654 nan 8.190 nan 0.000 0.447 227 K N 1.081 121.435 120.400 -0.076 0.000 2.118 227 K HA 0.485 4.602 4.320 -0.338 0.000 0.267 227 K C 1.190 177.759 176.600 -0.050 0.000 0.991 227 K CA 0.061 56.316 56.287 -0.053 0.000 0.916 227 K CB 0.698 33.178 32.500 -0.035 0.000 1.041 227 K HN 1.051 nan 8.250 nan 0.000 0.455 228 E N 1.075 121.251 120.200 -0.039 0.000 2.200 228 E HA -0.230 3.917 4.350 -0.338 0.000 0.211 228 E C 1.656 178.236 176.600 -0.032 0.000 1.048 228 E CA 2.550 58.929 56.400 -0.034 0.000 0.851 228 E CB -1.158 28.532 29.700 -0.016 0.000 0.747 228 E HN 0.791 nan 8.360 nan 0.000 0.462 229 G N 0.871 109.657 108.800 -0.023 0.000 2.572 229 G HA2 -0.112 3.645 3.960 -0.338 0.000 0.216 229 G HA3 -0.112 3.645 3.960 -0.338 0.000 0.216 229 G C 0.512 175.402 174.900 -0.016 0.000 1.133 229 G CA 0.043 45.134 45.100 -0.016 0.000 0.791 229 G HN 0.334 nan 8.290 nan 0.000 0.538 230 E N 1.345 121.531 120.200 -0.024 0.000 2.373 230 E HA 0.165 4.312 4.350 -0.338 0.000 0.263 230 E C -0.524 176.060 176.600 -0.025 0.000 1.073 230 E CA -0.702 55.689 56.400 -0.016 0.000 0.894 230 E CB 0.761 30.449 29.700 -0.020 0.000 1.008 230 E HN 0.132 nan 8.360 nan 0.000 0.420 231 D N 1.960 122.363 120.400 0.005 0.000 2.443 231 D HA -0.117 4.320 4.640 -0.338 0.000 0.234 231 D C 0.995 177.268 176.300 -0.045 0.000 1.172 231 D CA 0.446 54.451 54.000 0.008 0.000 0.878 231 D CB 0.595 41.444 40.800 0.081 0.000 1.204 231 D HN 0.601 nan 8.370 nan 0.000 0.453 232 E N 1.111 121.256 120.200 -0.092 0.000 2.130 232 E HA -0.228 3.919 4.350 -0.338 0.000 0.196 232 E C 0.757 177.263 176.600 -0.157 0.000 0.998 232 E CA 1.102 57.376 56.400 -0.211 0.000 0.806 232 E CB 0.254 29.805 29.700 -0.247 0.000 0.738 232 E HN 0.297 nan 8.360 nan 0.000 0.459 233 R N -0.780 119.675 120.500 -0.075 0.000 2.468 233 R HA 0.267 4.404 4.340 -0.338 0.000 0.280 233 R C 1.628 177.771 176.300 -0.262 0.000 0.963 233 R CA 0.342 56.322 56.100 -0.200 0.000 1.083 233 R CB 0.695 30.856 30.300 -0.231 0.000 1.200 233 R HN 0.084 nan 8.270 nan 0.000 0.541 234 A N 0.827 123.637 122.820 -0.016 0.000 2.024 234 A HA -0.093 4.024 4.320 -0.338 0.000 0.220 234 A C 2.039 179.622 177.584 -0.002 0.000 1.164 234 A CA 1.711 53.810 52.037 0.103 0.000 0.643 234 A CB -0.484 18.568 19.000 0.087 0.000 0.806 234 A HN 0.416 nan 8.150 nan 0.000 0.451 235 G N -1.689 107.044 108.800 -0.112 0.000 2.920 235 G HA2 0.037 3.794 3.960 -0.338 0.000 0.208 235 G HA3 0.037 3.794 3.960 -0.338 0.000 0.208 235 G C 1.457 176.266 174.900 -0.152 0.000 1.159 235 G CA 0.027 45.060 45.100 -0.111 0.000 0.784 235 G HN 0.347 nan 8.290 nan 0.000 0.535 236 R N 0.078 120.364 120.500 -0.357 0.000 2.090 236 R HA 0.073 4.210 4.340 -0.338 0.000 0.219 236 R C 0.726 176.762 176.300 -0.440 0.000 1.100 236 R CA 0.294 56.083 56.100 -0.518 0.000 0.991 236 R CB -0.119 29.635 30.300 -0.910 0.000 0.893 236 R HN 0.515 nan 8.270 nan 0.000 0.443 237 W N 2.886 124.212 121.300 0.044 0.000 1.789 237 W HA 0.336 4.795 4.660 -0.334 0.000 0.333 237 W C -0.299 176.239 176.519 0.032 0.000 0.724 237 W CA -0.941 56.429 57.345 0.041 0.000 2.024 237 W CB -0.019 29.463 29.460 0.037 0.000 2.064 237 W HN -0.343 nan 8.180 nan 0.000 0.390 238 K N 1.322 121.817 120.400 0.157 0.000 2.127 238 K HA 0.300 4.417 4.320 -0.338 0.000 0.261 238 K C 0.824 177.495 176.600 0.119 0.000 1.129 238 K CA -0.032 56.327 56.287 0.120 0.000 0.993 238 K CB 0.241 32.781 32.500 0.066 0.000 1.410 238 K HN 0.523 nan 8.250 nan 0.000 0.380 239 G N 2.708 111.586 108.800 0.130 0.000 2.678 239 G HA2 -0.173 3.584 3.960 -0.338 0.000 0.175 239 G HA3 -0.173 3.584 3.960 -0.338 0.000 0.175 239 G C -0.229 174.756 174.900 0.141 0.000 1.078 239 G CA -0.800 44.368 45.100 0.114 0.000 0.864 239 G HN 0.461 nan 8.290 nan 0.000 0.521 240 K N 0.088 120.564 120.400 0.128 0.000 2.511 240 K HA 0.421 4.538 4.320 -0.338 0.000 0.280 240 K C 1.326 177.953 176.600 0.045 0.000 1.008 240 K CA 1.005 57.367 56.287 0.126 0.000 1.050 240 K CB 0.474 33.007 32.500 0.056 0.000 0.889 240 K HN 0.753 nan 8.250 nan 0.000 0.484 241 A N 4.053 126.863 122.820 -0.016 0.000 2.009 241 A HA 0.132 4.249 4.320 -0.338 0.000 0.197 241 A C 0.082 177.378 177.584 -0.479 0.000 1.471 241 A CA 0.198 52.154 52.037 -0.134 0.000 0.973 241 A CB 0.186 19.217 19.000 0.051 0.000 1.020 241 A HN 0.961 nan 8.150 nan 0.000 0.476 242 K N 0.448 120.084 120.400 -1.273 0.000 3.160 242 K HA -0.125 3.992 4.320 -0.338 0.000 0.280 242 K C -0.709 175.353 176.600 -0.896 0.000 1.154 242 K CA 0.958 56.100 56.287 -1.908 0.000 0.822 242 K CB -2.210 29.661 32.500 -1.048 0.000 1.239 242 K HN 0.528 nan 8.250 nan 0.000 0.489 243 T N 1.375 115.684 114.554 -0.409 0.000 2.867 243 T HA 0.210 4.357 4.350 -0.338 0.000 0.282 243 T C -0.073 174.851 174.700 0.373 0.000 1.000 243 T CA -0.890 61.249 62.100 0.065 0.000 1.042 243 T CB 1.434 70.364 68.868 0.102 0.000 0.973 243 T HN -0.013 nan 8.240 nan 0.000 0.465 244 E N 1.911 122.266 120.200 0.259 0.000 2.259 244 E HA 0.196 4.343 4.350 -0.338 0.000 0.281 244 E C 0.839 177.640 176.600 0.335 0.000 1.037 244 E CA -0.375 56.210 56.400 0.308 0.000 0.854 244 E CB 0.425 30.249 29.700 0.207 0.000 1.051 244 E HN 0.819 nan 8.360 nan 0.000 0.409 245 C N 0.571 120.101 119.300 0.384 0.000 2.776 245 C HA 0.391 4.648 4.460 -0.338 0.000 0.300 245 C C 2.199 177.336 174.990 0.246 0.000 1.462 245 C CA 0.003 59.196 59.018 0.292 0.000 2.246 245 C CB -0.568 27.314 27.740 0.236 0.000 2.203 245 C HN 0.805 nan 8.230 nan 0.000 0.701 246 G N 0.211 109.126 108.800 0.191 0.000 2.475 246 G HA2 -0.132 3.625 3.960 -0.338 0.000 0.220 246 G HA3 -0.132 3.625 3.960 -0.338 0.000 0.220 246 G C 1.205 176.142 174.900 0.062 0.000 1.125 246 G CA 1.196 46.401 45.100 0.176 0.000 0.755 246 G HN 0.761 nan 8.290 nan 0.000 0.565 247 I N 1.187 121.698 120.570 -0.098 0.000 2.264 247 I HA -0.150 3.817 4.170 -0.338 0.000 0.248 247 I C 2.208 178.157 176.117 -0.281 0.000 1.111 247 I CA 1.349 62.484 61.300 -0.276 0.000 1.382 247 I CB -1.117 36.580 38.000 -0.506 0.000 1.060 247 I HN 0.379 nan 8.210 nan 0.000 0.418 248 H N -0.826 118.318 119.070 0.124 0.000 2.639 248 H HA 0.291 4.644 4.556 -0.339 0.000 0.267 248 H C 0.257 175.649 175.328 0.107 0.000 0.958 248 H CA 0.138 56.251 56.048 0.108 0.000 1.221 248 H CB 1.016 30.841 29.762 0.105 0.000 1.446 248 H HN 0.160 nan 8.280 nan 0.000 0.512 249 E N 0.667 121.000 120.200 0.222 0.000 2.343 249 E HA 0.487 4.635 4.350 -0.338 0.000 0.260 249 E C -0.841 175.871 176.600 0.187 0.000 0.908 249 E CA -0.453 56.055 56.400 0.179 0.000 0.814 249 E CB 1.765 31.565 29.700 0.167 0.000 1.302 249 E HN 0.253 nan 8.360 nan 0.000 0.408 250 A N 2.576 125.506 122.820 0.184 0.000 2.630 250 A HA 0.065 4.182 4.320 -0.338 0.000 0.287 250 A C 1.389 179.087 177.584 0.190 0.000 1.040 250 A CA 0.523 52.729 52.037 0.281 0.000 0.971 250 A CB 0.097 19.294 19.000 0.328 0.000 1.241 250 A HN 0.411 nan 8.150 nan 0.000 0.558 251 S N 1.365 117.111 115.700 0.078 0.000 2.423 251 S HA -0.210 4.057 4.470 -0.338 0.000 0.231 251 S C 2.001 176.575 174.600 -0.043 0.000 1.014 251 S CA 1.269 59.488 58.200 0.032 0.000 0.965 251 S CB -0.504 62.709 63.200 0.022 0.000 0.785 251 S HN 0.723 nan 8.310 nan 0.000 0.495 252 R N -0.200 120.204 120.500 -0.160 0.000 2.189 252 R HA 0.066 4.203 4.340 -0.338 0.000 0.218 252 R C 1.010 177.129 176.300 -0.301 0.000 1.074 252 R CA 1.079 57.007 56.100 -0.287 0.000 0.991 252 R CB -0.765 29.288 30.300 -0.412 0.000 0.883 252 R HN 0.549 nan 8.270 nan 0.000 0.457 253 F N 1.102 121.089 119.950 0.061 0.000 2.732 253 F HA 0.327 4.651 4.527 -0.338 0.000 0.303 253 F C 2.321 178.114 175.800 -0.011 0.000 1.110 253 F CA -0.100 57.966 58.000 0.110 0.000 1.355 253 F CB 0.347 39.531 39.000 0.306 0.000 1.081 253 F HN 0.110 nan 8.300 nan 0.000 0.565 254 A N 1.035 123.886 122.820 0.050 0.000 1.948 254 A HA -0.312 3.806 4.320 -0.338 0.000 0.220 254 A C 2.329 179.862 177.584 -0.086 0.000 1.177 254 A CA 2.179 54.212 52.037 -0.007 0.000 0.636 254 A CB -0.754 18.227 19.000 -0.031 0.000 0.815 254 A HN 0.597 nan 8.150 nan 0.000 0.449 255 Q N -1.968 117.686 119.800 -0.243 0.000 2.170 255 Q HA -0.158 3.979 4.340 -0.338 0.000 0.203 255 Q C 1.624 177.438 176.000 -0.310 0.000 0.976 255 Q CA 1.746 57.333 55.803 -0.360 0.000 0.858 255 Q CB -0.531 27.852 28.738 -0.590 0.000 0.907 255 Q HN 0.582 nan 8.270 nan 0.000 0.433 256 F N 1.040 120.984 119.950 -0.010 0.000 2.387 256 F HA 0.238 4.562 4.527 -0.339 0.000 0.294 256 F C 1.249 177.053 175.800 0.007 0.000 1.093 256 F CA 0.022 57.997 58.000 -0.040 0.000 1.420 256 F CB -0.117 38.749 39.000 -0.224 0.000 1.086 256 F HN -0.066 nan 8.300 nan 0.000 0.531 257 L N 0.000 121.300 121.223 0.129 0.000 2.949 257 L HA 0.000 4.137 4.340 -0.338 0.000 0.249 257 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 257 L CB 0.000 41.774 42.059 -0.475 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502