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 3lcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILIVYTHP NPTSFNAEIL KQVQTNLSKE HTVSTLDLYA EHFDPVLQFN DATA SEQUENCE ETHKRRDLAK VAEMEKYRDL VTWADHLIFI FPIWWSGMPA ILKGFIDRVF DATA SEQUENCE VADFAYSYKK VGLEGHLQGK SAWIITTHNT PSFAMPFVQD YGKVLKKQIL DATA SEQUENCE KPCAISPVKL TELTSIEKIS DDERQKLLHK VAQITRNILE HHHHHH 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 0.000 176.208 176.300 -0.153 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 K N 1.789 121.982 120.400 -0.345 0.000 2.234 2 K HA 0.719 5.149 4.320 0.182 0.000 0.277 2 K C -1.187 175.118 176.600 -0.492 0.000 1.038 2 K CA -0.277 55.636 56.287 -0.624 0.000 0.888 2 K CB 1.306 32.955 32.500 -1.419 0.000 1.091 2 K HN 0.474 nan 8.250 nan 0.000 0.467 3 I N 4.396 124.862 120.570 -0.174 0.000 2.406 3 I HA 0.229 4.509 4.170 0.182 0.000 0.290 3 I C -0.883 175.393 176.117 0.265 0.000 0.999 3 I CA -1.186 60.136 61.300 0.037 0.000 1.124 3 I CB 1.399 39.430 38.000 0.052 0.000 1.289 3 I HN 0.350 nan 8.210 nan 0.000 0.441 4 L N 8.282 129.643 121.223 0.228 0.000 2.272 4 L HA 0.547 4.997 4.340 0.182 0.000 0.289 4 L C -0.611 176.268 176.870 0.015 0.000 1.032 4 L CA -0.016 54.959 54.840 0.226 0.000 0.810 4 L CB 0.939 43.154 42.059 0.260 0.000 1.205 4 L HN 0.397 nan 8.230 nan 0.000 0.422 5 I N 6.145 126.714 120.570 -0.001 0.000 2.304 5 I HA 0.275 4.555 4.170 0.182 0.000 0.291 5 I C -0.538 175.495 176.117 -0.139 0.000 1.018 5 I CA -0.724 60.528 61.300 -0.080 0.000 1.260 5 I CB 1.350 39.333 38.000 -0.029 0.000 1.390 5 I HN 0.252 nan 8.210 nan 0.000 0.475 6 V N 7.427 127.166 119.914 -0.291 0.000 2.334 6 V HA 0.161 4.391 4.120 0.182 0.000 0.267 6 V C -0.560 175.467 176.094 -0.113 0.000 1.040 6 V CA -0.603 61.502 62.300 -0.324 0.000 0.866 6 V CB 0.475 31.939 31.823 -0.599 0.000 1.019 6 V HN 0.488 nan 8.190 nan 0.000 0.468 7 Y N 3.913 124.108 120.300 -0.176 0.000 2.335 7 Y HA 0.631 5.291 4.550 0.183 0.000 0.338 7 Y C 0.158 176.038 175.900 -0.033 0.000 0.977 7 Y CA -0.412 57.641 58.100 -0.079 0.000 1.114 7 Y CB 1.898 40.317 38.460 -0.068 0.000 1.182 7 Y HN 0.561 nan 8.280 nan 0.000 0.463 8 T N 7.039 121.237 114.554 -0.594 0.000 2.963 8 T HA 0.282 4.741 4.350 0.182 0.000 0.328 8 T C -1.731 172.672 174.700 -0.494 0.000 1.048 8 T CA -0.460 61.385 62.100 -0.424 0.000 1.033 8 T CB -0.181 68.539 68.868 -0.247 0.000 1.010 8 T HN 0.683 nan 8.240 nan 0.000 0.469 9 H N 3.718 122.399 119.070 -0.648 0.000 3.151 9 H HA 0.208 4.874 4.556 0.183 0.000 0.333 9 H C -2.631 172.285 175.328 -0.687 0.000 1.093 9 H CA -1.278 54.455 56.048 -0.525 0.000 1.342 9 H CB 2.866 32.413 29.762 -0.359 0.000 1.983 9 H HN 0.195 nan 8.280 nan 0.000 0.503 10 P HA -0.069 nan 4.420 nan 0.000 0.225 10 P C 0.262 177.452 177.300 -0.183 0.000 1.156 10 P CA 0.483 62.961 63.100 -1.036 0.000 0.787 10 P CB 0.656 31.859 31.700 -0.828 0.000 0.802 11 N N 0.719 119.554 118.700 0.224 0.000 2.457 11 N HA 0.187 5.037 4.740 0.182 0.000 0.250 11 N C -1.961 173.650 175.510 0.168 0.000 0.982 11 N CA -2.596 50.583 53.050 0.215 0.000 0.941 11 N CB 1.117 39.763 38.487 0.266 0.000 1.120 11 N HN -0.215 nan 8.380 nan 0.000 0.505 12 P HA -0.055 nan 4.420 nan 0.000 0.222 12 P C 0.391 177.713 177.300 0.036 0.000 1.147 12 P CA 1.253 64.402 63.100 0.083 0.000 0.790 12 P CB 0.139 31.876 31.700 0.061 0.000 0.780 13 T N -4.367 110.207 114.554 0.034 0.000 3.243 13 T HA 0.260 4.719 4.350 0.182 0.000 0.264 13 T C 0.561 175.262 174.700 0.001 0.000 1.000 13 T CA -0.495 61.613 62.100 0.014 0.000 0.901 13 T CB -0.814 68.068 68.868 0.024 0.000 1.083 13 T HN 0.051 nan 8.240 nan 0.000 0.559 14 S N 0.139 115.807 115.700 -0.052 0.000 2.645 14 S HA 0.464 5.044 4.470 0.182 0.000 0.266 14 S C 0.720 175.279 174.600 -0.068 0.000 1.258 14 S CA -0.847 57.264 58.200 -0.149 0.000 0.990 14 S CB 0.472 63.260 63.200 -0.687 0.000 0.967 14 S HN 0.171 nan 8.310 nan 0.000 0.556 15 F N 1.515 121.360 119.950 -0.175 0.000 2.186 15 F HA -0.023 4.613 4.527 0.182 0.000 0.299 15 F C 2.135 177.869 175.800 -0.109 0.000 1.090 15 F CA 1.554 59.487 58.000 -0.111 0.000 1.307 15 F CB -0.641 38.310 39.000 -0.082 0.000 1.019 15 F HN 0.650 nan 8.300 nan 0.000 0.489 16 N N 0.465 119.080 118.700 -0.142 0.000 2.149 16 N HA -0.198 4.652 4.740 0.182 0.000 0.188 16 N C 2.017 177.523 175.510 -0.007 0.000 1.019 16 N CA 1.230 54.221 53.050 -0.098 0.000 0.857 16 N CB -0.347 38.128 38.487 -0.019 0.000 0.997 16 N HN 0.400 nan 8.380 nan 0.000 0.426 17 A N 1.231 124.033 122.820 -0.029 0.000 1.933 17 A HA -0.185 4.244 4.320 0.182 0.000 0.218 17 A C 2.126 179.581 177.584 -0.214 0.000 1.175 17 A CA 1.564 53.535 52.037 -0.109 0.000 0.628 17 A CB -0.438 18.526 19.000 -0.061 0.000 0.814 17 A HN 0.251 nan 8.150 nan 0.000 0.444 18 E N 0.182 120.242 120.200 -0.235 0.000 2.152 18 E HA -0.078 4.381 4.350 0.182 0.000 0.192 18 E C 1.663 178.073 176.600 -0.317 0.000 0.983 18 E CA 1.036 57.279 56.400 -0.261 0.000 0.818 18 E CB -0.386 29.152 29.700 -0.270 0.000 0.758 18 E HN 0.642 nan 8.360 nan 0.000 0.467 19 I N 0.104 120.425 120.570 -0.415 0.000 2.179 19 I HA -0.248 4.032 4.170 0.182 0.000 0.242 19 I C 2.294 178.280 176.117 -0.219 0.000 1.088 19 I CA 0.846 61.945 61.300 -0.336 0.000 1.357 19 I CB -0.329 37.464 38.000 -0.345 0.000 1.051 19 I HN 0.233 nan 8.210 nan 0.000 0.409 20 L N 1.315 122.407 121.223 -0.219 0.000 1.990 20 L HA -0.281 4.168 4.340 0.182 0.000 0.213 20 L C 2.536 179.290 176.870 -0.193 0.000 1.072 20 L CA 2.030 56.723 54.840 -0.245 0.000 0.755 20 L CB -0.721 41.025 42.059 -0.521 0.000 0.889 20 L HN 0.131 nan 8.230 nan 0.000 0.432 21 K N -1.239 119.046 120.400 -0.193 0.000 2.063 21 K HA -0.226 4.204 4.320 0.182 0.000 0.208 21 K C 2.040 178.597 176.600 -0.071 0.000 1.048 21 K CA 1.675 57.887 56.287 -0.125 0.000 0.928 21 K CB -0.127 32.304 32.500 -0.115 0.000 0.713 21 K HN 0.485 nan 8.250 nan 0.000 0.442 22 Q N 0.376 120.131 119.800 -0.076 0.000 2.084 22 Q HA -0.123 4.326 4.340 0.182 0.000 0.202 22 Q C 2.317 178.331 176.000 0.023 0.000 0.978 22 Q CA 1.292 57.081 55.803 -0.022 0.000 0.844 22 Q CB -0.427 28.293 28.738 -0.030 0.000 0.898 22 Q HN 0.213 nan 8.270 nan 0.000 0.426 23 V N 1.369 121.285 119.914 0.004 0.000 2.307 23 V HA -0.266 3.964 4.120 0.182 0.000 0.245 23 V C 2.411 178.552 176.094 0.078 0.000 1.045 23 V CA 1.826 64.169 62.300 0.071 0.000 1.024 23 V CB -0.610 31.227 31.823 0.023 0.000 0.651 23 V HN 0.371 nan 8.190 nan 0.000 0.449 24 Q N 0.203 120.016 119.800 0.021 0.000 2.096 24 Q HA -0.208 4.242 4.340 0.182 0.000 0.204 24 Q C 2.338 178.369 176.000 0.052 0.000 0.982 24 Q CA 2.242 58.062 55.803 0.028 0.000 0.850 24 Q CB -0.410 28.315 28.738 -0.022 0.000 0.901 24 Q HN 0.856 nan 8.270 nan 0.000 0.422 25 T N -1.940 112.639 114.554 0.042 0.000 3.023 25 T HA 0.010 4.470 4.350 0.182 0.000 0.266 25 T C 1.316 176.077 174.700 0.100 0.000 1.093 25 T CA 0.776 62.908 62.100 0.054 0.000 1.129 25 T CB 0.047 68.933 68.868 0.029 0.000 0.899 25 T HN 0.136 nan 8.240 nan 0.000 0.491 26 N N 0.419 119.196 118.700 0.129 0.000 2.205 26 N HA 0.287 5.136 4.740 0.182 0.000 0.201 26 N C -0.156 175.550 175.510 0.327 0.000 1.128 26 N CA -0.094 53.071 53.050 0.191 0.000 0.867 26 N CB 0.537 39.094 38.487 0.117 0.000 0.996 26 N HN 0.407 nan 8.380 nan 0.000 0.503 27 L N 1.476 122.851 121.223 0.252 0.000 2.416 27 L HA 0.061 4.510 4.340 0.182 0.000 0.272 27 L C 1.136 178.103 176.870 0.161 0.000 1.161 27 L CA 0.001 55.004 54.840 0.271 0.000 0.845 27 L CB 0.812 43.011 42.059 0.234 0.000 1.119 27 L HN -0.011 nan 8.230 nan 0.000 0.464 28 S N 2.423 118.131 115.700 0.013 0.000 2.558 28 S HA -0.030 4.549 4.470 0.182 0.000 0.291 28 S C 1.181 175.576 174.600 -0.343 0.000 1.306 28 S CA -0.363 57.521 58.200 -0.527 0.000 1.056 28 S CB 0.509 63.332 63.200 -0.628 0.000 0.836 28 S HN 0.513 nan 8.310 nan 0.000 0.504 29 K N 3.218 123.438 120.400 -0.300 0.000 2.504 29 K HA 0.024 4.453 4.320 0.182 0.000 0.195 29 K C 1.609 178.080 176.600 -0.215 0.000 1.036 29 K CA 0.785 56.979 56.287 -0.154 0.000 0.984 29 K CB -0.157 32.306 32.500 -0.062 0.000 0.788 29 K HN 0.712 nan 8.250 nan 0.000 0.488 30 E N 0.092 120.031 120.200 -0.436 0.000 2.274 30 E HA -0.084 4.376 4.350 0.182 0.000 0.194 30 E C 0.120 176.544 176.600 -0.294 0.000 0.996 30 E CA 0.536 56.660 56.400 -0.459 0.000 0.840 30 E CB 0.066 29.362 29.700 -0.675 0.000 0.772 30 E HN 0.360 nan 8.360 nan 0.000 0.491 31 H N 0.339 119.333 119.070 -0.126 0.000 2.551 31 H HA 0.168 4.833 4.556 0.183 0.000 0.358 31 H C -0.061 175.260 175.328 -0.011 0.000 1.151 31 H CA 0.210 56.211 56.048 -0.078 0.000 1.374 31 H CB 0.871 30.600 29.762 -0.055 0.000 1.473 31 H HN -0.188 nan 8.280 nan 0.000 0.574 32 T N 2.872 117.528 114.554 0.170 0.000 2.756 32 T HA 0.352 4.811 4.350 0.182 0.000 0.290 32 T C 0.082 174.975 174.700 0.321 0.000 0.985 32 T CA -0.640 61.596 62.100 0.227 0.000 0.955 32 T CB 0.460 69.506 68.868 0.296 0.000 0.930 32 T HN 0.190 nan 8.240 nan 0.000 0.451 33 V N 3.485 123.563 119.914 0.274 0.000 2.459 33 V HA 0.747 4.977 4.120 0.182 0.000 0.295 33 V C 0.098 176.326 176.094 0.223 0.000 1.029 33 V CA -0.848 61.611 62.300 0.264 0.000 0.874 33 V CB 1.798 33.718 31.823 0.161 0.000 0.985 33 V HN 0.956 nan 8.190 nan 0.000 0.438 34 S N 2.727 118.566 115.700 0.233 0.000 2.561 34 S HA 0.604 5.184 4.470 0.182 0.000 0.303 34 S C -0.491 174.128 174.600 0.033 0.000 1.110 34 S CA -0.502 57.716 58.200 0.031 0.000 1.034 34 S CB 1.808 64.868 63.200 -0.234 0.000 1.010 34 S HN 0.643 nan 8.310 nan 0.000 0.482 35 T N 4.449 118.998 114.554 -0.007 0.000 2.799 35 T HA 0.482 4.941 4.350 0.182 0.000 0.286 35 T C -0.724 173.963 174.700 -0.022 0.000 0.973 35 T CA -0.395 61.694 62.100 -0.018 0.000 1.035 35 T CB 0.890 69.734 68.868 -0.039 0.000 0.932 35 T HN 0.656 nan 8.240 nan 0.000 0.469 36 L N 4.132 125.337 121.223 -0.031 0.000 2.301 36 L HA 0.416 4.866 4.340 0.182 0.000 0.278 36 L C -0.449 176.404 176.870 -0.028 0.000 1.022 36 L CA -0.585 54.230 54.840 -0.041 0.000 0.854 36 L CB 0.736 42.734 42.059 -0.101 0.000 1.226 36 L HN 0.474 nan 8.230 nan 0.000 0.429 37 D N 4.653 125.079 120.400 0.044 0.000 2.422 37 D HA 0.107 4.856 4.640 0.182 0.000 0.227 37 D C 1.200 177.524 176.300 0.039 0.000 1.190 37 D CA 0.008 54.097 54.000 0.148 0.000 0.905 37 D CB 0.719 41.626 40.800 0.179 0.000 1.034 37 D HN 0.646 nan 8.370 nan 0.000 0.507 38 L N 3.251 124.430 121.223 -0.072 0.000 2.083 38 L HA -0.223 4.227 4.340 0.182 0.000 0.209 38 L C 1.684 178.500 176.870 -0.089 0.000 1.083 38 L CA 0.984 55.714 54.840 -0.184 0.000 0.752 38 L CB -0.364 41.472 42.059 -0.371 0.000 0.899 38 L HN 0.475 nan 8.230 nan 0.000 0.433 39 Y N -0.230 120.041 120.300 -0.048 0.000 2.163 39 Y HA -0.204 4.457 4.550 0.185 0.000 0.288 39 Y C 2.667 178.526 175.900 -0.069 0.000 1.136 39 Y CA 1.308 59.401 58.100 -0.011 0.000 1.147 39 Y CB -0.517 37.946 38.460 0.006 0.000 0.987 39 Y HN 0.107 nan 8.280 nan 0.000 0.509 40 A N 0.149 123.021 122.820 0.086 0.000 1.940 40 A HA -0.193 4.236 4.320 0.182 0.000 0.219 40 A C 1.903 179.268 177.584 -0.366 0.000 1.176 40 A CA 1.802 53.785 52.037 -0.091 0.000 0.631 40 A CB -0.493 18.514 19.000 0.011 0.000 0.814 40 A HN 0.470 nan 8.150 nan 0.000 0.446 41 E N -0.422 119.675 120.200 -0.172 0.000 2.511 41 E HA -0.073 4.387 4.350 0.182 0.000 0.196 41 E C -0.537 176.035 176.600 -0.047 0.000 1.066 41 E CA 0.409 56.764 56.400 -0.074 0.000 0.871 41 E CB -0.323 29.468 29.700 0.152 0.000 0.863 41 E HN 0.770 nan 8.360 nan 0.000 0.520 42 H N -0.788 118.357 119.070 0.124 0.000 2.655 42 H HA -0.218 4.447 4.556 0.181 0.000 0.313 42 H C -0.043 175.323 175.328 0.064 0.000 1.141 42 H CA 0.646 56.740 56.048 0.078 0.000 1.138 42 H CB -2.872 26.928 29.762 0.064 0.000 1.446 42 H HN 0.179 nan 8.280 nan 0.000 0.415 43 F N 2.583 122.514 119.950 -0.031 0.000 2.608 43 F HA 0.043 4.681 4.527 0.185 0.000 0.380 43 F C 0.862 176.623 175.800 -0.066 0.000 1.083 43 F CA -0.091 57.863 58.000 -0.077 0.000 1.266 43 F CB 0.481 39.357 39.000 -0.206 0.000 1.076 43 F HN 0.140 nan 8.300 nan 0.000 0.574 44 D N 8.630 128.605 120.400 -0.709 0.000 2.365 44 D HA 0.202 4.951 4.640 0.182 0.000 0.237 44 D C -1.911 173.974 176.300 -0.692 0.000 1.190 44 D CA -2.353 51.334 54.000 -0.521 0.000 0.867 44 D CB 1.073 41.661 40.800 -0.355 0.000 1.050 44 D HN 0.298 nan 8.370 nan 0.000 0.491 45 P HA 0.022 nan 4.420 nan 0.000 0.257 45 P C -0.148 177.126 177.300 -0.044 0.000 1.281 45 P CA -0.119 62.955 63.100 -0.044 0.000 0.826 45 P CB 0.370 32.116 31.700 0.077 0.000 1.237 46 V N 2.498 122.348 119.914 -0.106 0.000 2.353 46 V HA 0.095 4.325 4.120 0.182 0.000 0.264 46 V C 0.687 176.747 176.094 -0.057 0.000 1.049 46 V CA -0.851 61.407 62.300 -0.068 0.000 0.896 46 V CB 0.655 32.431 31.823 -0.079 0.000 1.025 46 V HN -0.005 nan 8.190 nan 0.000 0.475 47 L N 6.133 127.352 121.223 -0.006 0.000 2.462 47 L HA 0.268 4.717 4.340 0.182 0.000 0.272 47 L C 0.124 176.989 176.870 -0.009 0.000 1.166 47 L CA 0.900 55.767 54.840 0.046 0.000 0.880 47 L CB 0.430 42.571 42.059 0.137 0.000 1.142 47 L HN 0.593 nan 8.230 nan 0.000 0.473 48 Q N 6.240 126.051 119.800 0.019 0.000 2.333 48 Q HA 0.561 5.011 4.340 0.182 0.000 0.267 48 Q C -1.282 174.782 176.000 0.107 0.000 1.012 48 Q CA -0.286 55.486 55.803 -0.052 0.000 0.824 48 Q CB 2.307 30.996 28.738 -0.081 0.000 1.290 48 Q HN 0.621 nan 8.270 nan 0.000 0.449 49 F N -0.002 119.957 119.950 0.016 0.000 2.678 49 F HA 0.715 5.277 4.527 0.058 0.000 0.308 49 F C -0.949 174.882 175.800 0.051 0.000 1.118 49 F CA -1.032 56.997 58.000 0.048 0.000 0.959 49 F CB 1.219 40.250 39.000 0.051 0.000 1.305 49 F HN 0.596 nan 8.300 nan 0.000 0.443 50 N N -1.370 117.509 118.700 0.298 0.000 3.395 50 N HA 0.222 5.071 4.740 0.182 0.000 0.293 50 N C -0.287 175.322 175.510 0.164 0.000 1.489 50 N CA -0.760 52.393 53.050 0.172 0.000 0.871 50 N CB 0.465 39.011 38.487 0.099 0.000 1.649 50 N HN 0.434 nan 8.380 nan 0.000 0.501 51 E N -0.271 119.989 120.200 0.100 0.000 2.150 51 E HA -0.080 4.380 4.350 0.182 0.000 0.193 51 E C 0.937 177.554 176.600 0.029 0.000 0.985 51 E CA 1.814 58.251 56.400 0.062 0.000 0.814 51 E CB -0.524 29.199 29.700 0.038 0.000 0.752 51 E HN 0.676 nan 8.360 nan 0.000 0.466 52 T N 0.472 115.040 114.554 0.024 0.000 2.643 52 T HA -0.091 4.369 4.350 0.182 0.000 0.256 52 T C 0.443 175.018 174.700 -0.208 0.000 1.061 52 T CA 1.099 63.136 62.100 -0.105 0.000 1.163 52 T CB -0.353 68.451 68.868 -0.108 0.000 0.865 52 T HN 0.231 nan 8.240 nan 0.000 0.407 53 H N 1.890 120.992 119.070 0.053 0.000 2.914 53 H HA 0.542 5.174 4.556 0.127 0.000 0.264 53 H C 0.406 175.794 175.328 0.100 0.000 1.433 53 H CA -0.449 55.638 56.048 0.064 0.000 1.342 53 H CB -0.536 29.263 29.762 0.062 0.000 1.582 53 H HN 0.295 nan 8.280 nan 0.000 0.525 54 K N 1.725 122.200 120.400 0.125 0.000 2.414 54 K HA 0.054 4.483 4.320 0.182 0.000 0.272 54 K C 1.425 178.066 176.600 0.069 0.000 0.993 54 K CA -0.193 56.151 56.287 0.096 0.000 0.964 54 K CB 0.263 32.784 32.500 0.034 0.000 0.925 54 K HN 0.802 nan 8.250 nan 0.000 0.487 55 R N 0.693 121.175 120.500 -0.031 0.000 2.105 55 R HA -0.210 4.240 4.340 0.182 0.000 0.239 55 R C 2.722 178.941 176.300 -0.134 0.000 1.135 55 R CA 2.286 58.226 56.100 -0.266 0.000 0.967 55 R CB -0.353 29.569 30.300 -0.629 0.000 0.861 55 R HN 0.790 nan 8.270 nan 0.000 0.442 56 R N 0.976 121.433 120.500 -0.072 0.000 2.170 56 R HA -0.128 4.322 4.340 0.182 0.000 0.242 56 R C 1.142 177.434 176.300 -0.013 0.000 1.145 56 R CA 1.971 58.051 56.100 -0.033 0.000 0.984 56 R CB -0.895 29.395 30.300 -0.018 0.000 0.869 56 R HN 0.410 nan 8.270 nan 0.000 0.455 57 D N -0.344 120.056 120.400 0.000 0.000 2.388 57 D HA 0.181 4.930 4.640 0.182 0.000 0.221 57 D C 1.397 177.709 176.300 0.020 0.000 1.133 57 D CA -0.157 53.852 54.000 0.016 0.000 0.831 57 D CB 0.351 41.170 40.800 0.032 0.000 0.962 57 D HN 0.373 nan 8.370 nan 0.000 0.502 58 L N 0.708 121.934 121.223 0.007 0.000 2.131 58 L HA -0.108 4.341 4.340 0.182 0.000 0.210 58 L C 2.327 179.191 176.870 -0.010 0.000 1.092 58 L CA 0.933 55.782 54.840 0.014 0.000 0.759 58 L CB -0.241 41.823 42.059 0.008 0.000 0.903 58 L HN 0.019 nan 8.230 nan 0.000 0.435 59 A N -0.782 122.025 122.820 -0.022 0.000 2.216 59 A HA -0.095 4.335 4.320 0.182 0.000 0.214 59 A C 1.781 179.328 177.584 -0.063 0.000 1.160 59 A CA 1.061 53.070 52.037 -0.047 0.000 0.725 59 A CB -0.120 18.882 19.000 0.003 0.000 0.784 59 A HN 0.221 nan 8.150 nan 0.000 0.472 60 K N -0.230 120.153 120.400 -0.029 0.000 2.438 60 K HA 0.239 4.668 4.320 0.182 0.000 0.205 60 K C -0.262 176.332 176.600 -0.009 0.000 1.033 60 K CA -0.118 56.156 56.287 -0.022 0.000 1.089 60 K CB 0.546 33.044 32.500 -0.004 0.000 0.857 60 K HN 0.216 nan 8.250 nan 0.000 0.522 61 V N 2.259 122.170 119.914 -0.005 0.000 2.540 61 V HA -0.074 4.155 4.120 0.182 0.000 0.297 61 V C 1.769 177.862 176.094 -0.000 0.000 1.024 61 V CA 0.376 62.683 62.300 0.012 0.000 1.105 61 V CB 0.779 32.615 31.823 0.021 0.000 0.938 61 V HN 0.331 nan 8.190 nan 0.000 0.482 62 A N 4.233 127.058 122.820 0.007 0.000 1.877 62 A HA -0.171 4.259 4.320 0.182 0.000 0.216 62 A C 2.155 179.743 177.584 0.006 0.000 1.186 62 A CA 1.700 53.737 52.037 -0.000 0.000 0.620 62 A CB -0.417 18.586 19.000 0.005 0.000 0.822 62 A HN 0.925 nan 8.150 nan 0.000 0.443 63 E N -1.123 119.091 120.200 0.023 0.000 2.204 63 E HA -0.165 4.294 4.350 0.182 0.000 0.195 63 E C 1.358 178.040 176.600 0.137 0.000 0.990 63 E CA 1.097 57.531 56.400 0.055 0.000 0.821 63 E CB -0.077 29.644 29.700 0.035 0.000 0.750 63 E HN 0.458 nan 8.360 nan 0.000 0.477 64 M N 0.235 119.911 119.600 0.125 0.000 2.495 64 M HA 0.030 4.619 4.480 0.182 0.000 0.237 64 M C 1.671 178.022 176.300 0.086 0.000 1.131 64 M CA 0.552 55.992 55.300 0.232 0.000 1.032 64 M CB -0.017 32.668 32.600 0.142 0.000 1.513 64 M HN 0.164 nan 8.290 nan 0.000 0.488 65 E N 1.421 121.607 120.200 -0.023 0.000 2.077 65 E HA -0.253 4.206 4.350 0.182 0.000 0.193 65 E C 1.956 178.477 176.600 -0.132 0.000 0.989 65 E CA 1.395 57.738 56.400 -0.096 0.000 0.800 65 E CB 0.113 29.766 29.700 -0.079 0.000 0.746 65 E HN 0.509 nan 8.360 nan 0.000 0.452 66 K N -0.379 119.891 120.400 -0.215 0.000 2.103 66 K HA -0.212 4.218 4.320 0.182 0.000 0.207 66 K C 1.661 178.047 176.600 -0.355 0.000 1.048 66 K CA 1.725 57.796 56.287 -0.360 0.000 0.930 66 K CB -0.237 31.921 32.500 -0.571 0.000 0.716 66 K HN 0.178 nan 8.250 nan 0.000 0.444 67 Y N 0.483 120.826 120.300 0.073 0.000 2.314 67 Y HA 0.113 4.771 4.550 0.180 0.000 0.294 67 Y C 2.377 178.311 175.900 0.056 0.000 1.119 67 Y CA 0.571 58.754 58.100 0.139 0.000 1.179 67 Y CB -0.224 38.397 38.460 0.268 0.000 1.025 67 Y HN -0.047 nan 8.280 nan 0.000 0.541 68 R N 0.387 120.878 120.500 -0.015 0.000 2.096 68 R HA -0.191 4.259 4.340 0.182 0.000 0.240 68 R C 1.479 177.806 176.300 0.044 0.000 1.139 68 R CA 1.889 57.801 56.100 -0.313 0.000 0.952 68 R CB -0.435 29.354 30.300 -0.852 0.000 0.854 68 R HN 0.329 nan 8.270 nan 0.000 0.436 69 D N 0.573 120.984 120.400 0.018 0.000 2.144 69 D HA -0.111 4.638 4.640 0.182 0.000 0.199 69 D C 1.966 178.366 176.300 0.166 0.000 0.984 69 D CA 0.880 54.932 54.000 0.087 0.000 0.834 69 D CB -0.136 40.663 40.800 -0.001 0.000 0.955 69 D HN 0.170 nan 8.370 nan 0.000 0.465 70 L N 0.095 121.405 121.223 0.145 0.000 2.046 70 L HA -0.151 4.298 4.340 0.182 0.000 0.208 70 L C 2.471 179.568 176.870 0.379 0.000 1.077 70 L CA 0.653 55.619 54.840 0.210 0.000 0.747 70 L CB -0.290 41.874 42.059 0.174 0.000 0.896 70 L HN -0.041 nan 8.230 nan 0.000 0.432 71 V N -0.735 119.387 119.914 0.346 0.000 2.295 71 V HA -0.287 3.943 4.120 0.182 0.000 0.246 71 V C 2.541 178.783 176.094 0.246 0.000 1.049 71 V CA 2.339 64.821 62.300 0.304 0.000 1.024 71 V CB -0.771 31.191 31.823 0.231 0.000 0.648 71 V HN 0.478 nan 8.190 nan 0.000 0.447 72 T N -1.101 113.630 114.554 0.296 0.000 2.684 72 T HA -0.293 4.166 4.350 0.182 0.000 0.267 72 T C 1.424 176.245 174.700 0.202 0.000 1.036 72 T CA 2.157 64.379 62.100 0.204 0.000 1.148 72 T CB -0.436 68.585 68.868 0.256 0.000 0.863 72 T HN 0.755 nan 8.240 nan 0.000 0.436 73 W N 2.664 124.005 121.300 0.068 0.000 2.338 73 W HA 0.153 4.922 4.660 0.181 0.000 0.304 73 W C 1.064 177.607 176.519 0.041 0.000 1.212 73 W CA 0.526 57.899 57.345 0.046 0.000 1.264 73 W CB -0.416 29.070 29.460 0.044 0.000 1.142 73 W HN 0.181 nan 8.180 nan 0.000 0.512 74 A N 1.543 124.427 122.820 0.106 0.000 2.498 74 A HA 0.023 4.452 4.320 0.182 0.000 0.239 74 A C 0.853 178.324 177.584 -0.188 0.000 1.068 74 A CA 0.658 52.596 52.037 -0.165 0.000 0.766 74 A CB 0.115 19.195 19.000 0.134 0.000 1.003 74 A HN 0.416 nan 8.150 nan 0.000 0.497 75 D N -0.722 119.527 120.400 -0.252 0.000 2.338 75 D HA 0.078 4.828 4.640 0.182 0.000 0.208 75 D C -0.088 176.221 176.300 0.014 0.000 0.997 75 D CA 1.274 55.198 54.000 -0.126 0.000 0.880 75 D CB 0.205 40.901 40.800 -0.173 0.000 0.980 75 D HN 0.729 nan 8.370 nan 0.000 0.509 76 H N -0.455 118.551 119.070 -0.106 0.000 2.877 76 H HA 0.446 5.112 4.556 0.183 0.000 0.347 76 H C -1.593 173.745 175.328 0.015 0.000 1.042 76 H CA -0.572 55.456 56.048 -0.034 0.000 1.276 76 H CB 0.856 30.567 29.762 -0.085 0.000 1.681 76 H HN -0.258 nan 8.280 nan 0.000 0.521 77 L N 6.135 127.176 121.223 -0.303 0.000 2.296 77 L HA 0.446 4.896 4.340 0.182 0.000 0.286 77 L C -0.450 176.225 176.870 -0.325 0.000 1.023 77 L CA -0.249 54.443 54.840 -0.246 0.000 0.812 77 L CB 1.486 43.482 42.059 -0.104 0.000 1.223 77 L HN 0.588 nan 8.230 nan 0.000 0.421 78 I N 3.292 123.701 120.570 -0.269 0.000 2.355 78 I HA 0.340 4.619 4.170 0.182 0.000 0.288 78 I C -0.866 175.089 176.117 -0.271 0.000 0.999 78 I CA -0.297 60.927 61.300 -0.127 0.000 1.163 78 I CB 0.880 38.891 38.000 0.017 0.000 1.316 78 I HN 0.355 nan 8.210 nan 0.000 0.454 79 F N 6.811 126.735 119.950 -0.043 0.000 2.415 79 F HA 0.527 5.163 4.527 0.181 0.000 0.348 79 F C 0.213 175.975 175.800 -0.064 0.000 1.119 79 F CA -0.477 57.536 58.000 0.021 0.000 1.069 79 F CB 1.186 40.280 39.000 0.156 0.000 1.124 79 F HN 0.215 nan 8.300 nan 0.000 0.472 80 I N 5.577 126.228 120.570 0.134 0.000 2.410 80 I HA 0.473 4.753 4.170 0.182 0.000 0.286 80 I C -1.057 175.122 176.117 0.104 0.000 1.009 80 I CA -0.708 60.593 61.300 0.001 0.000 1.111 80 I CB 1.116 39.136 38.000 0.034 0.000 1.262 80 I HN 0.485 nan 8.210 nan 0.000 0.443 81 F N 6.219 126.102 119.950 -0.112 0.000 2.703 81 F HA 0.698 5.337 4.527 0.185 0.000 0.308 81 F C -3.215 172.490 175.800 -0.157 0.000 1.126 81 F CA -2.416 55.471 58.000 -0.189 0.000 0.959 81 F CB 1.101 39.953 39.000 -0.246 0.000 1.297 81 F HN 0.054 nan 8.300 nan 0.000 0.441 82 P HA 0.247 nan 4.420 nan 0.000 0.282 82 P C -0.502 176.771 177.300 -0.045 0.000 1.249 82 P CA -0.231 62.847 63.100 -0.036 0.000 0.806 82 P CB 1.419 33.152 31.700 0.055 0.000 0.984 83 I N 2.893 123.495 120.570 0.054 0.000 2.517 83 I HA 0.060 4.340 4.170 0.182 0.000 0.285 83 I C 0.038 176.254 176.117 0.165 0.000 1.106 83 I CA 0.041 61.363 61.300 0.037 0.000 1.402 83 I CB -0.833 37.094 38.000 -0.122 0.000 1.399 83 I HN 0.301 nan 8.210 nan 0.000 0.535 84 W N 6.661 127.923 121.300 -0.063 0.000 2.411 84 W HA 0.276 5.044 4.660 0.181 0.000 0.317 84 W C -0.391 176.107 176.519 -0.035 0.000 1.030 84 W CA -1.562 55.712 57.345 -0.118 0.000 1.239 84 W CB 0.437 29.894 29.460 -0.004 0.000 1.304 84 W HN 0.583 nan 8.180 nan 0.000 0.437 85 W N 2.415 123.774 121.300 0.098 0.000 6.199 85 W HA -0.267 4.503 4.660 0.183 0.000 0.416 85 W C 1.196 177.674 176.519 -0.069 0.000 1.636 85 W CA 1.065 58.418 57.345 0.013 0.000 1.040 85 W CB -1.749 27.731 29.460 0.033 0.000 2.854 85 W HN 0.522 nan 8.180 nan 0.000 1.467 86 S N -2.624 112.996 115.700 -0.133 0.000 2.929 86 S HA -0.133 4.446 4.470 0.182 0.000 0.271 86 S C 0.772 175.207 174.600 -0.276 0.000 1.295 86 S CA 1.677 59.634 58.200 -0.405 0.000 1.277 86 S CB -1.451 61.754 63.200 0.009 0.000 1.557 86 S HN 1.417 nan 8.310 nan 0.000 0.666 87 G N -0.402 108.331 108.800 -0.111 0.000 2.677 87 G HA2 0.642 4.712 3.960 0.182 0.000 0.283 87 G HA3 0.642 4.712 3.960 0.182 0.000 0.283 87 G C -1.041 173.838 174.900 -0.035 0.000 1.221 87 G CA -0.750 44.328 45.100 -0.037 0.000 0.851 87 G HN 0.214 nan 8.290 nan 0.000 0.504 88 M N 1.921 121.405 119.600 -0.192 0.000 2.228 88 M HA 0.257 4.847 4.480 0.182 0.000 0.351 88 M C -2.154 173.998 176.300 -0.248 0.000 1.233 88 M CA -1.042 53.976 55.300 -0.470 0.000 1.129 88 M CB 0.827 33.048 32.600 -0.633 0.000 1.604 88 M HN 0.121 nan 8.290 nan 0.000 0.457 89 P HA -0.056 nan 4.420 nan 0.000 0.264 89 P C -0.030 177.234 177.300 -0.060 0.000 1.179 89 P CA 0.222 63.194 63.100 -0.214 0.000 0.763 89 P CB 0.500 31.769 31.700 -0.717 0.000 0.806 90 A N 3.860 126.756 122.820 0.127 0.000 1.948 90 A HA -0.231 4.199 4.320 0.182 0.000 0.220 90 A C 2.046 179.638 177.584 0.013 0.000 1.177 90 A CA 1.645 53.724 52.037 0.071 0.000 0.636 90 A CB -1.466 17.603 19.000 0.115 0.000 0.815 90 A HN 0.676 nan 8.150 nan 0.000 0.449 91 I N -1.198 119.357 120.570 -0.024 0.000 2.361 91 I HA -0.209 4.071 4.170 0.182 0.000 0.251 91 I C 2.224 178.312 176.117 -0.050 0.000 1.133 91 I CA 1.484 62.743 61.300 -0.068 0.000 1.413 91 I CB 0.020 37.832 38.000 -0.313 0.000 1.073 91 I HN 0.423 nan 8.210 nan 0.000 0.424 92 L N 0.832 121.961 121.223 -0.157 0.000 2.162 92 L HA -0.114 4.335 4.340 0.182 0.000 0.205 92 L C 2.288 179.098 176.870 -0.100 0.000 1.086 92 L CA 1.639 56.369 54.840 -0.184 0.000 0.778 92 L CB -0.738 41.094 42.059 -0.379 0.000 0.928 92 L HN 0.009 nan 8.230 nan 0.000 0.446 93 K N 0.366 120.687 120.400 -0.131 0.000 2.074 93 K HA -0.095 4.335 4.320 0.182 0.000 0.209 93 K C 1.974 178.576 176.600 0.004 0.000 1.048 93 K CA 1.909 58.141 56.287 -0.092 0.000 0.926 93 K CB -1.228 31.229 32.500 -0.071 0.000 0.713 93 K HN 0.392 nan 8.250 nan 0.000 0.444 94 G N -0.578 108.266 108.800 0.075 0.000 2.443 94 G HA2 -0.217 3.852 3.960 0.182 0.000 0.219 94 G HA3 -0.217 3.852 3.960 0.182 0.000 0.219 94 G C 1.471 176.561 174.900 0.317 0.000 1.131 94 G CA 0.583 45.781 45.100 0.163 0.000 0.775 94 G HN 0.386 nan 8.290 nan 0.000 0.547 95 F N 1.594 121.620 119.950 0.127 0.000 2.095 95 F HA -0.101 4.537 4.527 0.186 0.000 0.298 95 F C 2.342 178.189 175.800 0.078 0.000 1.104 95 F CA 1.049 59.020 58.000 -0.049 0.000 1.232 95 F CB -0.037 38.723 39.000 -0.400 0.000 0.987 95 F HN 0.014 nan 8.300 nan 0.000 0.475 96 I N 0.656 121.177 120.570 -0.082 0.000 2.179 96 I HA -0.261 4.018 4.170 0.182 0.000 0.242 96 I C 2.133 178.250 176.117 0.001 0.000 1.088 96 I CA 1.409 62.575 61.300 -0.223 0.000 1.357 96 I CB -1.638 36.171 38.000 -0.319 0.000 1.051 96 I HN 0.127 nan 8.210 nan 0.000 0.409 97 D N 0.868 121.292 120.400 0.039 0.000 2.133 97 D HA -0.200 4.549 4.640 0.182 0.000 0.192 97 D C 2.419 178.800 176.300 0.134 0.000 1.001 97 D CA 1.445 55.503 54.000 0.096 0.000 0.844 97 D CB -0.188 40.668 40.800 0.094 0.000 0.944 97 D HN 0.371 nan 8.370 nan 0.000 0.447 98 R N -0.226 120.355 120.500 0.136 0.000 2.140 98 R HA 0.079 4.528 4.340 0.182 0.000 0.213 98 R C 2.230 178.593 176.300 0.105 0.000 1.059 98 R CA 0.377 56.559 56.100 0.136 0.000 1.000 98 R CB 0.174 30.573 30.300 0.165 0.000 0.910 98 R HN 0.115 nan 8.270 nan 0.000 0.455 99 V N -0.063 119.891 119.914 0.065 0.000 2.575 99 V HA -0.001 4.229 4.120 0.182 0.000 0.242 99 V C 0.584 176.758 176.094 0.132 0.000 1.045 99 V CA 0.849 63.145 62.300 -0.006 0.000 1.065 99 V CB -0.117 31.542 31.823 -0.272 0.000 0.717 99 V HN 0.047 nan 8.190 nan 0.000 0.467 100 F N 2.726 122.678 119.950 0.004 0.000 2.659 100 F HA 0.366 5.000 4.527 0.179 0.000 0.360 100 F C 0.334 176.260 175.800 0.209 0.000 1.218 100 F CA -0.728 57.364 58.000 0.154 0.000 1.317 100 F CB -0.396 38.652 39.000 0.081 0.000 1.697 100 F HN -0.007 nan 8.300 nan 0.000 0.637 101 V N -0.715 119.347 119.914 0.247 0.000 2.975 101 V HA 0.896 5.126 4.120 0.182 0.000 0.318 101 V C 0.471 176.374 176.094 -0.319 0.000 1.077 101 V CA -1.526 60.825 62.300 0.085 0.000 1.000 101 V CB 1.131 32.981 31.823 0.046 0.000 1.066 101 V HN 0.395 nan 8.190 nan 0.000 0.452 102 A N 1.398 123.842 122.820 -0.626 0.000 2.531 102 A HA 0.404 4.833 4.320 0.182 0.000 0.236 102 A C 0.774 178.119 177.584 -0.399 0.000 1.062 102 A CA 0.803 52.238 52.037 -1.004 0.000 0.760 102 A CB -0.669 18.017 19.000 -0.522 0.000 0.995 102 A HN 1.451 nan 8.150 nan 0.000 0.501 103 D N -1.088 119.117 120.400 -0.326 0.000 3.079 103 D HA -0.204 4.546 4.640 0.182 0.000 0.214 103 D C 0.013 176.369 176.300 0.093 0.000 1.145 103 D CA 2.153 56.134 54.000 -0.031 0.000 0.958 103 D CB -1.359 39.441 40.800 -0.001 0.000 1.117 103 D HN 0.626 nan 8.370 nan 0.000 0.416 104 F N -0.225 119.629 119.950 -0.159 0.000 2.182 104 F HA 0.510 5.147 4.527 0.183 0.000 0.254 104 F C 1.924 177.672 175.800 -0.088 0.000 0.972 104 F CA 1.131 59.076 58.000 -0.093 0.000 1.182 104 F CB -0.501 38.425 39.000 -0.125 0.000 1.382 104 F HN -0.095 nan 8.300 nan 0.000 0.718 105 A N -0.798 121.836 122.820 -0.310 0.000 2.081 105 A HA 0.286 4.715 4.320 0.182 0.000 0.214 105 A C -0.492 176.972 177.584 -0.201 0.000 1.158 105 A CA 1.151 52.992 52.037 -0.326 0.000 0.724 105 A CB -0.801 18.154 19.000 -0.075 0.000 0.826 105 A HN 0.666 nan 8.150 nan 0.000 0.463 106 Y N -3.045 116.982 120.300 -0.454 0.000 2.677 106 Y HA 0.599 5.257 4.550 0.181 0.000 0.334 106 Y C -0.565 174.885 175.900 -0.750 0.000 1.196 106 Y CA -0.950 56.717 58.100 -0.722 0.000 1.059 106 Y CB 0.382 38.594 38.460 -0.413 0.000 1.315 106 Y HN 0.171 nan 8.280 nan 0.000 0.455 107 S N -0.411 114.919 115.700 -0.618 0.000 2.720 107 S HA 0.682 5.261 4.470 0.182 0.000 0.287 107 S C -2.010 172.419 174.600 -0.284 0.000 1.168 107 S CA -1.090 56.869 58.200 -0.402 0.000 0.832 107 S CB 1.330 64.532 63.200 0.004 0.000 1.166 107 S HN 0.647 nan 8.310 nan 0.000 0.493 108 Y N 0.934 121.296 120.300 0.103 0.000 2.326 108 Y HA 0.641 5.298 4.550 0.178 0.000 0.337 108 Y C 1.049 176.990 175.900 0.069 0.000 1.023 108 Y CA -0.362 57.793 58.100 0.092 0.000 1.143 108 Y CB 0.259 38.766 38.460 0.077 0.000 1.183 108 Y HN 1.010 nan 8.280 nan 0.000 0.485 109 K N 1.313 121.818 120.400 0.176 0.000 2.117 109 K HA 0.551 4.980 4.320 0.182 0.000 0.240 109 K C 1.397 178.064 176.600 0.113 0.000 1.031 109 K CA 0.039 56.398 56.287 0.119 0.000 0.909 109 K CB -0.380 32.168 32.500 0.080 0.000 1.097 109 K HN 0.775 nan 8.250 nan 0.000 0.492 110 K N -0.038 120.408 120.400 0.077 0.000 2.089 110 K HA -0.088 4.342 4.320 0.182 0.000 0.210 110 K C 2.167 178.801 176.600 0.057 0.000 1.048 110 K CA 2.499 58.821 56.287 0.058 0.000 0.926 110 K CB -0.891 31.633 32.500 0.041 0.000 0.714 110 K HN 0.950 nan 8.250 nan 0.000 0.448 111 V N -1.915 118.034 119.914 0.058 0.000 2.854 111 V HA 0.428 4.658 4.120 0.182 0.000 0.236 111 V C 1.625 177.757 176.094 0.063 0.000 1.157 111 V CA 1.169 63.499 62.300 0.050 0.000 1.187 111 V CB 0.616 32.460 31.823 0.035 0.000 0.949 111 V HN 0.712 nan 8.190 nan 0.000 0.488 112 G N -0.044 108.794 108.800 0.063 0.000 3.134 112 G HA2 0.525 4.594 3.960 0.182 0.000 0.158 112 G HA3 0.525 4.594 3.960 0.182 0.000 0.158 112 G C -0.877 174.069 174.900 0.075 0.000 1.334 112 G CA -0.645 44.489 45.100 0.056 0.000 1.001 112 G HN 0.297 nan 8.290 nan 0.000 0.600 113 L N -0.168 121.067 121.223 0.021 0.000 2.341 113 L HA 0.716 5.166 4.340 0.182 0.000 0.267 113 L C 0.054 176.913 176.870 -0.018 0.000 1.009 113 L CA -0.947 53.882 54.840 -0.020 0.000 0.819 113 L CB 2.005 43.991 42.059 -0.121 0.000 1.323 113 L HN 0.662 nan 8.230 nan 0.000 0.425 114 E N 1.180 121.364 120.200 -0.028 0.000 2.145 114 E HA 0.601 5.061 4.350 0.182 0.000 0.270 114 E C 0.041 176.576 176.600 -0.109 0.000 0.906 114 E CA -0.450 55.945 56.400 -0.009 0.000 0.761 114 E CB 1.756 31.506 29.700 0.083 0.000 1.116 114 E HN 0.805 nan 8.360 nan 0.000 0.408 115 G N 0.123 108.891 108.800 -0.054 0.000 2.483 115 G HA2 0.380 4.450 3.960 0.182 0.000 0.248 115 G HA3 0.380 4.450 3.960 0.182 0.000 0.248 115 G C 0.127 175.037 174.900 0.016 0.000 1.248 115 G CA -0.110 44.944 45.100 -0.076 0.000 0.838 115 G HN 0.826 nan 8.290 nan 0.000 0.566 116 H N 0.963 119.992 119.070 -0.068 0.000 2.893 116 H HA 0.187 4.851 4.556 0.181 0.000 0.270 116 H C 1.207 176.438 175.328 -0.161 0.000 1.095 116 H CA -0.236 55.738 56.048 -0.124 0.000 1.186 116 H CB 0.714 30.366 29.762 -0.182 0.000 1.562 116 H HN 0.225 nan 8.280 nan 0.000 0.536 117 L N 2.800 124.001 121.223 -0.036 0.000 2.783 117 L HA 0.064 4.513 4.340 0.182 0.000 0.236 117 L C 0.724 177.587 176.870 -0.013 0.000 1.225 117 L CA -0.360 54.435 54.840 -0.074 0.000 1.026 117 L CB -0.181 41.824 42.059 -0.092 0.000 1.314 117 L HN 0.341 nan 8.230 nan 0.000 0.489 118 Q N 1.073 120.874 119.800 0.002 0.000 2.386 118 Q HA 0.052 4.501 4.340 0.182 0.000 0.282 118 Q C 0.824 176.825 176.000 0.001 0.000 1.050 118 Q CA 1.093 56.903 55.803 0.011 0.000 0.918 118 Q CB 0.838 29.585 28.738 0.015 0.000 1.266 118 Q HN 0.373 nan 8.270 nan 0.000 0.423 119 G N 1.880 110.686 108.800 0.009 0.000 2.176 119 G HA2 -0.243 3.826 3.960 0.182 0.000 0.253 119 G HA3 -0.243 3.826 3.960 0.182 0.000 0.253 119 G C -0.271 174.634 174.900 0.009 0.000 0.979 119 G CA 0.385 45.487 45.100 0.003 0.000 0.641 119 G HN 0.600 nan 8.290 nan 0.000 0.530 120 K N 0.551 120.968 120.400 0.028 0.000 2.203 120 K HA 0.701 5.131 4.320 0.182 0.000 0.251 120 K C 0.174 176.828 176.600 0.090 0.000 0.944 120 K CA -0.035 56.284 56.287 0.052 0.000 0.829 120 K CB 1.923 34.456 32.500 0.054 0.000 1.125 120 K HN 0.371 nan 8.250 nan 0.000 0.430 121 S N -0.041 115.743 115.700 0.140 0.000 2.751 121 S HA 0.904 5.483 4.470 0.182 0.000 0.310 121 S C -0.979 173.686 174.600 0.109 0.000 1.128 121 S CA -0.962 57.349 58.200 0.185 0.000 0.931 121 S CB 1.977 65.339 63.200 0.271 0.000 1.177 121 S HN 0.698 nan 8.310 nan 0.000 0.530 122 A N -0.201 122.679 122.820 0.100 0.000 2.609 122 A HA 0.730 5.159 4.320 0.182 0.000 0.291 122 A C -2.405 175.296 177.584 0.194 0.000 1.096 122 A CA -0.601 51.436 52.037 0.001 0.000 0.684 122 A CB 1.178 20.309 19.000 0.218 0.000 1.282 122 A HN 1.010 nan 8.150 nan 0.000 0.412 123 W N 1.801 123.082 121.300 -0.031 0.000 2.830 123 W HA 0.706 5.475 4.660 0.182 0.000 0.335 123 W C -2.064 174.547 176.519 0.153 0.000 1.043 123 W CA -1.403 55.999 57.345 0.095 0.000 1.239 123 W CB 1.041 30.588 29.460 0.145 0.000 1.378 123 W HN 0.551 nan 8.180 nan 0.000 0.456 124 I N 7.681 128.392 120.570 0.236 0.000 2.354 124 I HA 0.357 4.636 4.170 0.182 0.000 0.292 124 I C -0.074 175.872 176.117 -0.285 0.000 0.989 124 I CA -0.809 60.500 61.300 0.014 0.000 1.188 124 I CB 1.194 39.240 38.000 0.077 0.000 1.342 124 I HN 0.178 nan 8.210 nan 0.000 0.457 125 I N 5.859 126.146 120.570 -0.472 0.000 2.354 125 I HA 0.329 4.609 4.170 0.182 0.000 0.286 125 I C 0.223 176.037 176.117 -0.504 0.000 1.007 125 I CA -0.345 60.663 61.300 -0.486 0.000 1.167 125 I CB 1.519 39.154 38.000 -0.609 0.000 1.320 125 I HN 0.569 nan 8.210 nan 0.000 0.458 126 T N 1.410 115.717 114.554 -0.412 0.000 2.912 126 T HA 0.742 5.201 4.350 0.182 0.000 0.288 126 T C -0.136 174.449 174.700 -0.191 0.000 1.030 126 T CA -0.677 61.143 62.100 -0.465 0.000 1.020 126 T CB 1.923 70.564 68.868 -0.377 0.000 1.056 126 T HN 0.577 nan 8.240 nan 0.000 0.480 127 T N 0.094 114.575 114.554 -0.122 0.000 2.863 127 T HA 0.808 5.267 4.350 0.182 0.000 0.285 127 T C -0.731 174.001 174.700 0.053 0.000 1.009 127 T CA -0.781 61.294 62.100 -0.041 0.000 0.989 127 T CB 1.220 70.127 68.868 0.066 0.000 1.004 127 T HN 1.211 nan 8.240 nan 0.000 0.455 128 H N 0.020 119.117 119.070 0.045 0.000 2.918 128 H HA 0.576 5.242 4.556 0.182 0.000 0.303 128 H C -0.421 174.938 175.328 0.053 0.000 1.380 128 H CA -1.101 54.989 56.048 0.070 0.000 1.134 128 H CB 0.337 30.185 29.762 0.144 0.000 1.842 128 H HN 0.328 nan 8.280 nan 0.000 0.533 129 N N -0.569 118.288 118.700 0.263 0.000 2.230 129 N HA 0.123 4.972 4.740 0.182 0.000 0.202 129 N C -0.576 175.047 175.510 0.188 0.000 1.119 129 N CA 0.258 53.391 53.050 0.138 0.000 0.851 129 N CB 0.674 39.200 38.487 0.066 0.000 0.990 129 N HN 0.556 nan 8.380 nan 0.000 0.497 130 T N 2.144 116.955 114.554 0.428 0.000 2.875 130 T HA 0.359 4.819 4.350 0.182 0.000 0.284 130 T C -2.510 172.273 174.700 0.138 0.000 0.995 130 T CA -1.331 60.893 62.100 0.207 0.000 1.060 130 T CB 2.056 70.944 68.868 0.033 0.000 0.967 130 T HN -0.074 nan 8.240 nan 0.000 0.476 131 P HA 0.067 nan 4.420 nan 0.000 0.267 131 P C 0.770 178.009 177.300 -0.103 0.000 1.200 131 P CA -0.121 62.952 63.100 -0.046 0.000 0.772 131 P CB 0.467 32.113 31.700 -0.090 0.000 0.855 132 S N 2.025 117.746 115.700 0.035 0.000 2.481 132 S HA -0.146 4.433 4.470 0.182 0.000 0.231 132 S C 1.592 176.217 174.600 0.042 0.000 0.996 132 S CA 0.561 58.789 58.200 0.047 0.000 0.942 132 S CB -1.335 61.912 63.200 0.079 0.000 0.768 132 S HN 0.524 nan 8.310 nan 0.000 0.520 133 F N 1.717 121.707 119.950 0.067 0.000 2.407 133 F HA 0.461 5.098 4.527 0.183 0.000 0.299 133 F C 2.083 177.995 175.800 0.186 0.000 1.097 133 F CA 0.167 58.229 58.000 0.104 0.000 1.422 133 F CB -0.708 38.354 39.000 0.104 0.000 1.067 133 F HN 0.258 nan 8.300 nan 0.000 0.539 134 A N 0.818 123.262 122.820 -0.627 0.000 2.167 134 A HA 0.055 4.485 4.320 0.182 0.000 0.214 134 A C 2.076 179.566 177.584 -0.156 0.000 1.151 134 A CA 0.835 52.650 52.037 -0.370 0.000 0.735 134 A CB -0.612 18.019 19.000 -0.615 0.000 0.802 134 A HN 0.389 nan 8.150 nan 0.000 0.467 135 M N -0.204 119.281 119.600 -0.191 0.000 2.086 135 M HA -0.067 4.522 4.480 0.182 0.000 0.261 135 M C -0.654 175.517 176.300 -0.214 0.000 1.067 135 M CA 1.393 56.566 55.300 -0.213 0.000 1.116 135 M CB -2.412 30.123 32.600 -0.108 0.000 1.348 135 M HN 0.098 nan 8.290 nan 0.000 0.407 136 P HA -0.094 nan 4.420 nan 0.000 0.228 136 P C 0.985 177.960 177.300 -0.542 0.000 1.151 136 P CA 1.195 64.006 63.100 -0.481 0.000 0.770 136 P CB -0.191 31.076 31.700 -0.721 0.000 0.786 137 F N -1.831 118.073 119.950 -0.077 0.000 2.694 137 F HA 0.074 4.710 4.527 0.182 0.000 0.292 137 F C 1.332 177.084 175.800 -0.080 0.000 1.121 137 F CA -0.175 57.788 58.000 -0.063 0.000 1.352 137 F CB -0.726 38.241 39.000 -0.055 0.000 1.107 137 F HN -0.305 nan 8.300 nan 0.000 0.597 138 V N -0.735 119.180 119.914 0.002 0.000 2.834 138 V HA 0.338 4.568 4.120 0.182 0.000 0.301 138 V C 0.154 176.266 176.094 0.030 0.000 1.066 138 V CA -1.158 61.118 62.300 -0.040 0.000 1.052 138 V CB 0.672 32.314 31.823 -0.302 0.000 1.021 138 V HN -0.000 nan 8.190 nan 0.000 0.480 139 Q N 1.893 121.752 119.800 0.098 0.000 2.327 139 Q HA 0.193 4.643 4.340 0.182 0.000 0.254 139 Q C 0.309 176.416 176.000 0.179 0.000 0.952 139 Q CA 0.546 56.414 55.803 0.110 0.000 0.884 139 Q CB 0.989 29.785 28.738 0.096 0.000 1.224 139 Q HN 1.097 nan 8.270 nan 0.000 0.422 140 D N 1.112 121.588 120.400 0.127 0.000 4.352 140 D HA -0.339 4.410 4.640 0.182 0.000 0.135 140 D C -0.462 175.971 176.300 0.222 0.000 0.758 140 D CA 1.845 55.922 54.000 0.128 0.000 1.133 140 D CB -1.032 39.821 40.800 0.088 0.000 0.571 140 D HN 0.811 nan 8.370 nan 0.000 0.555 141 Y N -0.134 120.165 120.300 -0.001 0.000 3.305 141 Y HA -0.118 4.542 4.550 0.183 0.000 0.212 141 Y C 1.530 177.447 175.900 0.029 0.000 1.248 141 Y CA 1.837 59.923 58.100 -0.024 0.000 1.359 141 Y CB -1.399 36.978 38.460 -0.139 0.000 1.407 141 Y HN 0.962 nan 8.280 nan 0.000 0.572 142 G N -1.267 107.625 108.800 0.154 0.000 2.234 142 G HA2 -0.350 3.719 3.960 0.182 0.000 0.235 142 G HA3 -0.350 3.719 3.960 0.182 0.000 0.235 142 G C 1.147 176.101 174.900 0.089 0.000 0.997 142 G CA 0.343 45.537 45.100 0.157 0.000 0.623 142 G HN 0.452 nan 8.290 nan 0.000 0.514 143 K N 0.321 120.769 120.400 0.080 0.000 2.148 143 K HA 0.178 4.607 4.320 0.182 0.000 0.204 143 K C 2.457 179.065 176.600 0.014 0.000 1.050 143 K CA 1.367 57.681 56.287 0.044 0.000 0.942 143 K CB -0.091 32.434 32.500 0.042 0.000 0.724 143 K HN 0.344 nan 8.250 nan 0.000 0.446 144 V N 1.547 121.466 119.914 0.008 0.000 2.307 144 V HA -0.229 4.000 4.120 0.182 0.000 0.245 144 V C 2.153 178.206 176.094 -0.068 0.000 1.045 144 V CA 1.355 63.639 62.300 -0.027 0.000 1.024 144 V CB -0.345 31.459 31.823 -0.030 0.000 0.651 144 V HN 0.238 nan 8.190 nan 0.000 0.449 145 L N 0.591 121.761 121.223 -0.089 0.000 2.012 145 L HA -0.213 4.236 4.340 0.182 0.000 0.210 145 L C 2.468 179.258 176.870 -0.133 0.000 1.073 145 L CA 2.523 57.259 54.840 -0.173 0.000 0.748 145 L CB -0.781 41.144 42.059 -0.224 0.000 0.891 145 L HN 0.356 nan 8.230 nan 0.000 0.431 146 K N -1.022 119.343 120.400 -0.058 0.000 1.985 146 K HA -0.170 4.259 4.320 0.182 0.000 0.210 146 K C 2.159 178.749 176.600 -0.016 0.000 1.047 146 K CA 1.974 58.250 56.287 -0.018 0.000 0.932 146 K CB -0.047 32.466 32.500 0.023 0.000 0.716 146 K HN 0.126 nan 8.250 nan 0.000 0.439 147 K N -0.023 120.367 120.400 -0.017 0.000 2.166 147 K HA 0.073 4.503 4.320 0.182 0.000 0.201 147 K C 1.824 178.405 176.600 -0.031 0.000 1.052 147 K CA 1.278 57.556 56.287 -0.015 0.000 0.969 147 K CB 0.078 32.573 32.500 -0.008 0.000 0.761 147 K HN 0.435 nan 8.250 nan 0.000 0.459 148 Q N -1.265 118.507 119.800 -0.047 0.000 2.217 148 Q HA 0.414 4.863 4.340 0.182 0.000 0.217 148 Q C 1.091 177.036 176.000 -0.091 0.000 0.844 148 Q CA 0.069 55.835 55.803 -0.062 0.000 0.957 148 Q CB 0.583 29.290 28.738 -0.052 0.000 1.127 148 Q HN 0.342 nan 8.270 nan 0.000 0.503 149 I N -1.308 119.201 120.570 -0.102 0.000 3.674 149 I HA -0.050 4.230 4.170 0.182 0.000 0.248 149 I C 1.597 177.669 176.117 -0.074 0.000 1.134 149 I CA -0.009 61.214 61.300 -0.129 0.000 1.519 149 I CB 0.038 37.908 38.000 -0.218 0.000 1.598 149 I HN 0.027 nan 8.210 nan 0.000 0.442 150 L N 1.713 122.889 121.223 -0.078 0.000 1.989 150 L HA -0.270 4.179 4.340 0.182 0.000 0.211 150 L C 3.143 180.038 176.870 0.041 0.000 1.071 150 L CA 2.398 57.248 54.840 0.017 0.000 0.749 150 L CB -1.143 40.923 42.059 0.011 0.000 0.890 150 L HN 0.334 nan 8.230 nan 0.000 0.431 151 K N 0.449 120.855 120.400 0.010 0.000 2.032 151 K HA -0.170 4.260 4.320 0.182 0.000 0.209 151 K C 0.192 176.792 176.600 0.000 0.000 1.048 151 K CA 1.902 58.197 56.287 0.013 0.000 0.927 151 K CB -2.371 30.131 32.500 0.003 0.000 0.712 151 K HN 0.351 nan 8.250 nan 0.000 0.441 152 P HA -0.047 nan 4.420 nan 0.000 0.222 152 P C 0.636 177.911 177.300 -0.040 0.000 1.147 152 P CA 0.710 63.779 63.100 -0.053 0.000 0.790 152 P CB -0.166 31.470 31.700 -0.106 0.000 0.780 153 C N -1.418 117.886 119.300 0.007 0.000 2.613 153 C HA 0.563 5.133 4.460 0.182 0.000 0.273 153 C C 1.528 176.537 174.990 0.032 0.000 1.304 153 C CA 0.326 59.369 59.018 0.042 0.000 1.702 153 C CB -1.971 25.862 27.740 0.155 0.000 1.792 153 C HN 0.375 nan 8.230 nan 0.000 0.588 154 A N -0.026 122.811 122.820 0.027 0.000 3.028 154 A HA -0.215 4.214 4.320 0.182 0.000 0.248 154 A C 0.157 177.768 177.584 0.045 0.000 1.316 154 A CA 0.552 52.607 52.037 0.030 0.000 1.003 154 A CB -2.357 16.660 19.000 0.027 0.000 1.148 154 A HN 0.616 nan 8.150 nan 0.000 0.828 155 I N 0.914 121.525 120.570 0.068 0.000 2.371 155 I HA 0.520 4.800 4.170 0.182 0.000 0.290 155 I C 0.644 176.808 176.117 0.078 0.000 1.028 155 I CA 0.669 62.022 61.300 0.089 0.000 1.345 155 I CB 1.546 39.632 38.000 0.143 0.000 1.407 155 I HN 0.549 nan 8.210 nan 0.000 0.501 156 S N 8.057 123.802 115.700 0.076 0.000 2.578 156 S HA 0.481 5.061 4.470 0.182 0.000 0.285 156 S C -2.850 171.791 174.600 0.069 0.000 1.126 156 S CA -0.964 57.276 58.200 0.068 0.000 0.878 156 S CB 1.674 64.902 63.200 0.046 0.000 1.091 156 S HN 0.382 nan 8.310 nan 0.000 0.450 157 P HA 0.544 nan 4.420 nan 0.000 0.277 157 P C -1.098 176.264 177.300 0.104 0.000 1.271 157 P CA -0.547 62.595 63.100 0.071 0.000 0.795 157 P CB 0.649 32.381 31.700 0.053 0.000 1.101 158 V N 0.339 120.312 119.914 0.099 0.000 2.483 158 V HA 0.323 4.552 4.120 0.182 0.000 0.297 158 V C 0.198 176.373 176.094 0.134 0.000 1.027 158 V CA -0.646 61.733 62.300 0.131 0.000 0.855 158 V CB 1.526 33.414 31.823 0.107 0.000 0.995 158 V HN 0.535 nan 8.190 nan 0.000 0.424 159 K N 4.306 124.821 120.400 0.193 0.000 2.185 159 K HA 0.665 5.094 4.320 0.182 0.000 0.269 159 K C -1.338 175.453 176.600 0.318 0.000 0.987 159 K CA -0.665 55.744 56.287 0.204 0.000 0.865 159 K CB 1.463 34.029 32.500 0.111 0.000 1.090 159 K HN 0.508 nan 8.250 nan 0.000 0.450 160 L N 3.825 125.183 121.223 0.224 0.000 2.305 160 L HA 0.415 4.865 4.340 0.182 0.000 0.284 160 L C -1.198 175.796 176.870 0.205 0.000 1.013 160 L CA 0.229 55.187 54.840 0.196 0.000 0.819 160 L CB 1.797 43.925 42.059 0.116 0.000 1.227 160 L HN 0.627 nan 8.230 nan 0.000 0.417 161 T N 4.816 119.498 114.554 0.214 0.000 2.809 161 T HA 0.424 4.883 4.350 0.182 0.000 0.296 161 T C -0.751 173.987 174.700 0.064 0.000 1.015 161 T CA -0.445 61.773 62.100 0.197 0.000 0.954 161 T CB 0.568 69.664 68.868 0.380 0.000 0.950 161 T HN 0.580 nan 8.240 nan 0.000 0.450 162 E N 3.320 123.561 120.200 0.067 0.000 2.133 162 E HA 0.346 4.806 4.350 0.182 0.000 0.274 162 E C -0.479 176.107 176.600 -0.022 0.000 0.930 162 E CA -0.642 55.783 56.400 0.040 0.000 0.770 162 E CB 1.545 31.325 29.700 0.132 0.000 1.104 162 E HN 0.460 nan 8.360 nan 0.000 0.403 163 L N 4.027 125.197 121.223 -0.089 0.000 2.282 163 L HA 0.231 4.681 4.340 0.182 0.000 0.287 163 L C 0.560 177.246 176.870 -0.307 0.000 1.075 163 L CA -0.424 54.352 54.840 -0.107 0.000 0.839 163 L CB 0.006 42.063 42.059 -0.005 0.000 1.219 163 L HN 0.593 nan 8.230 nan 0.000 0.434 164 T N -1.746 112.638 114.554 -0.284 0.000 2.944 164 T HA 0.314 4.774 4.350 0.182 0.000 0.284 164 T C 0.723 175.313 174.700 -0.184 0.000 1.010 164 T CA -0.627 61.240 62.100 -0.388 0.000 1.025 164 T CB 1.630 70.406 68.868 -0.152 0.000 1.079 164 T HN 0.496 nan 8.240 nan 0.000 0.516 165 S N 0.205 115.843 115.700 -0.104 0.000 3.486 165 S HA -0.163 4.417 4.470 0.182 0.000 0.371 165 S C 0.814 175.355 174.600 -0.098 0.000 1.001 165 S CA 0.447 58.617 58.200 -0.049 0.000 1.164 165 S CB -1.724 61.467 63.200 -0.016 0.000 0.911 165 S HN 0.771 nan 8.310 nan 0.000 0.472 166 I N 1.296 121.782 120.570 -0.140 0.000 2.493 166 I HA -0.065 4.215 4.170 0.182 0.000 0.254 166 I C 2.167 178.145 176.117 -0.233 0.000 1.160 166 I CA 2.298 63.474 61.300 -0.207 0.000 1.445 166 I CB -0.451 37.428 38.000 -0.202 0.000 1.086 166 I HN 0.589 nan 8.210 nan 0.000 0.433 167 E N 0.292 120.408 120.200 -0.141 0.000 2.251 167 E HA 0.053 4.512 4.350 0.182 0.000 0.194 167 E C 2.305 178.849 176.600 -0.094 0.000 0.964 167 E CA 0.907 57.233 56.400 -0.123 0.000 0.868 167 E CB -0.834 28.824 29.700 -0.071 0.000 0.828 167 E HN 0.524 nan 8.360 nan 0.000 0.481 168 K N 1.097 121.456 120.400 -0.069 0.000 2.057 168 K HA 0.241 4.670 4.320 0.182 0.000 0.206 168 K C 1.605 178.171 176.600 -0.056 0.000 1.050 168 K CA 0.932 57.191 56.287 -0.047 0.000 0.935 168 K CB -1.214 31.273 32.500 -0.022 0.000 0.715 168 K HN 0.858 nan 8.250 nan 0.000 0.439 169 I N 0.204 120.730 120.570 -0.074 0.000 3.112 169 I HA 0.143 4.422 4.170 0.182 0.000 0.284 169 I C 0.694 176.761 176.117 -0.083 0.000 1.227 169 I CA -0.330 60.926 61.300 -0.074 0.000 1.369 169 I CB 0.471 38.420 38.000 -0.085 0.000 1.376 169 I HN 0.332 nan 8.210 nan 0.000 0.608 170 S N 1.573 117.234 115.700 -0.066 0.000 2.624 170 S HA 0.253 4.832 4.470 0.182 0.000 0.263 170 S C 0.992 175.548 174.600 -0.075 0.000 1.287 170 S CA 0.065 58.230 58.200 -0.059 0.000 0.990 170 S CB 1.045 64.222 63.200 -0.039 0.000 0.950 170 S HN 0.818 nan 8.310 nan 0.000 0.561 171 D N 0.056 120.421 120.400 -0.059 0.000 2.218 171 D HA -0.103 4.646 4.640 0.182 0.000 0.204 171 D C 1.437 177.712 176.300 -0.041 0.000 0.976 171 D CA 1.487 55.455 54.000 -0.052 0.000 0.853 171 D CB -0.942 39.841 40.800 -0.028 0.000 0.939 171 D HN 0.816 nan 8.370 nan 0.000 0.481 172 D N -0.129 120.249 120.400 -0.038 0.000 2.123 172 D HA -0.105 4.644 4.640 0.182 0.000 0.200 172 D C 2.039 178.303 176.300 -0.059 0.000 0.976 172 D CA 1.226 55.203 54.000 -0.038 0.000 0.831 172 D CB -0.131 40.655 40.800 -0.022 0.000 0.974 172 D HN 0.568 nan 8.370 nan 0.000 0.469 173 E N -0.220 119.947 120.200 -0.055 0.000 2.110 173 E HA -0.145 4.314 4.350 0.182 0.000 0.193 173 E C 2.365 178.925 176.600 -0.066 0.000 0.988 173 E CA 0.558 56.923 56.400 -0.057 0.000 0.804 173 E CB 0.011 29.680 29.700 -0.051 0.000 0.745 173 E HN 0.261 nan 8.360 nan 0.000 0.458 174 R N 0.229 120.681 120.500 -0.080 0.000 2.081 174 R HA -0.178 4.271 4.340 0.182 0.000 0.235 174 R C 2.807 179.144 176.300 0.062 0.000 1.131 174 R CA 1.791 57.862 56.100 -0.049 0.000 0.960 174 R CB -0.482 29.695 30.300 -0.205 0.000 0.856 174 R HN 0.218 nan 8.270 nan 0.000 0.436 175 Q N 1.644 121.426 119.800 -0.029 0.000 2.124 175 Q HA -0.188 4.261 4.340 0.182 0.000 0.202 175 Q C 1.845 177.554 176.000 -0.485 0.000 0.977 175 Q CA 1.885 57.597 55.803 -0.151 0.000 0.850 175 Q CB -0.516 28.142 28.738 -0.133 0.000 0.901 175 Q HN 0.444 nan 8.270 nan 0.000 0.429 176 K N -0.026 120.151 120.400 -0.371 0.000 2.147 176 K HA 0.047 4.477 4.320 0.182 0.000 0.205 176 K C 2.228 178.751 176.600 -0.129 0.000 1.049 176 K CA 1.169 57.251 56.287 -0.343 0.000 0.936 176 K CB -0.207 32.222 32.500 -0.117 0.000 0.722 176 K HN 0.445 nan 8.250 nan 0.000 0.446 177 L N 0.922 122.122 121.223 -0.038 0.000 2.046 177 L HA -0.191 4.258 4.340 0.182 0.000 0.208 177 L C 2.318 179.234 176.870 0.077 0.000 1.077 177 L CA 1.101 55.977 54.840 0.061 0.000 0.747 177 L CB -0.500 41.636 42.059 0.130 0.000 0.896 177 L HN 0.180 nan 8.230 nan 0.000 0.432 178 L N -1.198 120.055 121.223 0.050 0.000 2.083 178 L HA -0.244 4.205 4.340 0.182 0.000 0.209 178 L C 2.758 179.723 176.870 0.160 0.000 1.083 178 L CA 0.943 55.811 54.840 0.047 0.000 0.752 178 L CB -0.938 41.133 42.059 0.019 0.000 0.899 178 L HN 0.339 nan 8.230 nan 0.000 0.433 179 H N 0.060 119.158 119.070 0.047 0.000 2.319 179 H HA -0.194 4.471 4.556 0.182 0.000 0.299 179 H C 2.212 177.570 175.328 0.050 0.000 1.092 179 H CA 1.375 57.446 56.048 0.039 0.000 1.302 179 H CB -0.305 29.477 29.762 0.034 0.000 1.373 179 H HN 0.251 nan 8.280 nan 0.000 0.497 180 K N 0.494 121.009 120.400 0.192 0.000 2.032 180 K HA -0.118 4.311 4.320 0.182 0.000 0.209 180 K C 2.165 178.870 176.600 0.174 0.000 1.048 180 K CA 1.392 57.768 56.287 0.148 0.000 0.927 180 K CB -0.103 32.471 32.500 0.125 0.000 0.712 180 K HN 0.019 nan 8.250 nan 0.000 0.441 181 V N 1.276 121.304 119.914 0.189 0.000 2.255 181 V HA -0.303 3.926 4.120 0.182 0.000 0.247 181 V C 2.424 178.671 176.094 0.256 0.000 1.051 181 V CA 2.118 64.578 62.300 0.266 0.000 1.018 181 V CB -0.871 31.026 31.823 0.123 0.000 0.641 181 V HN 0.528 nan 8.190 nan 0.000 0.445 182 A N -0.774 122.141 122.820 0.158 0.000 1.917 182 A HA -0.327 4.102 4.320 0.182 0.000 0.219 182 A C 2.165 179.797 177.584 0.080 0.000 1.182 182 A CA 2.297 54.402 52.037 0.113 0.000 0.633 182 A CB -0.485 18.560 19.000 0.075 0.000 0.819 182 A HN 0.695 nan 8.150 nan 0.000 0.448 183 Q N -0.809 119.033 119.800 0.070 0.000 2.137 183 Q HA 0.058 4.507 4.340 0.182 0.000 0.198 183 Q C 2.025 178.025 176.000 -0.000 0.000 0.960 183 Q CA 1.126 56.939 55.803 0.017 0.000 0.847 183 Q CB -0.224 28.524 28.738 0.017 0.000 0.915 183 Q HN 0.731 nan 8.270 nan 0.000 0.448 184 I N 0.640 121.222 120.570 0.021 0.000 2.286 184 I HA -0.264 4.016 4.170 0.182 0.000 0.248 184 I C 2.085 178.100 176.117 -0.170 0.000 1.115 184 I CA 1.147 62.377 61.300 -0.117 0.000 1.392 184 I CB -0.394 37.507 38.000 -0.166 0.000 1.065 184 I HN 0.202 nan 8.210 nan 0.000 0.418 185 T N 0.523 115.100 114.554 0.039 0.000 2.720 185 T HA -0.175 4.284 4.350 0.182 0.000 0.268 185 T C 1.968 176.727 174.700 0.097 0.000 1.037 185 T CA 1.303 63.486 62.100 0.140 0.000 1.144 185 T CB -0.253 68.783 68.868 0.281 0.000 0.864 185 T HN 0.323 nan 8.240 nan 0.000 0.444 186 R N 1.222 121.751 120.500 0.047 0.000 2.193 186 R HA 0.044 4.493 4.340 0.182 0.000 0.229 186 R C 1.539 177.885 176.300 0.076 0.000 1.110 186 R CA 0.834 56.943 56.100 0.015 0.000 0.988 186 R CB -0.105 30.069 30.300 -0.210 0.000 0.871 186 R HN 0.249 nan 8.270 nan 0.000 0.458 187 N N 0.571 119.270 118.700 -0.002 0.000 2.314 187 N HA 0.088 4.938 4.740 0.182 0.000 0.200 187 N C -0.265 175.216 175.510 -0.049 0.000 1.135 187 N CA 0.303 53.341 53.050 -0.020 0.000 0.835 187 N CB 0.438 38.885 38.487 -0.067 0.000 0.989 187 N HN 0.171 nan 8.380 nan 0.000 0.478 188 I N 1.965 122.517 120.570 -0.029 0.000 2.329 188 I HA 0.162 4.442 4.170 0.182 0.000 0.295 188 I C -0.390 175.791 176.117 0.107 0.000 1.109 188 I CA 0.140 61.389 61.300 -0.086 0.000 1.297 188 I CB 0.006 37.917 38.000 -0.149 0.000 1.433 188 I HN -0.244 nan 8.210 nan 0.000 0.509 189 L N 4.713 125.955 121.223 0.032 0.000 2.506 189 L HA 0.456 4.906 4.340 0.182 0.000 0.257 189 L C 0.298 177.157 176.870 -0.018 0.000 0.964 189 L CA -0.773 54.123 54.840 0.095 0.000 0.836 189 L CB 1.748 43.849 42.059 0.071 0.000 1.384 189 L HN 0.572 nan 8.230 nan 0.000 0.410 190 E N 1.012 121.156 120.200 -0.094 0.000 2.398 190 E HA 0.123 4.582 4.350 0.182 0.000 0.263 190 E C -0.070 176.417 176.600 -0.188 0.000 1.046 190 E CA -0.333 55.906 56.400 -0.267 0.000 0.908 190 E CB 0.071 29.406 29.700 -0.609 0.000 0.963 190 E HN 0.685 nan 8.360 nan 0.000 0.431 191 H N 0.764 119.801 119.070 -0.055 0.000 3.001 191 H HA -0.009 4.656 4.556 0.182 0.000 0.334 191 H C -0.066 175.387 175.328 0.209 0.000 1.034 191 H CA 0.753 56.803 56.048 0.004 0.000 1.420 191 H CB 0.164 29.947 29.762 0.036 0.000 1.405 191 H HN 0.850 nan 8.280 nan 0.000 0.593 192 H N 0.650 119.873 119.070 0.255 0.000 2.958 192 H HA -0.173 4.492 4.556 0.182 0.000 0.274 192 H C -0.484 174.964 175.328 0.199 0.000 1.184 192 H CA 1.178 57.359 56.048 0.221 0.000 1.143 192 H CB -1.897 28.016 29.762 0.251 0.000 1.297 192 H HN 0.781 nan 8.280 nan 0.000 0.356 193 H N -0.058 119.046 119.070 0.056 0.000 2.621 193 H HA 0.364 5.029 4.556 0.183 0.000 0.360 193 H C 0.645 176.012 175.328 0.065 0.000 1.163 193 H CA -0.597 55.456 56.048 0.008 0.000 1.194 193 H CB 1.636 31.322 29.762 -0.127 0.000 1.649 193 H HN 0.445 nan 8.280 nan 0.000 0.532 194 H N -1.416 117.754 119.070 0.167 0.000 2.615 194 H HA 0.209 4.875 4.556 0.183 0.000 0.346 194 H C -0.190 175.281 175.328 0.239 0.000 1.200 194 H CA -0.914 55.233 56.048 0.165 0.000 1.264 194 H CB 0.864 30.694 29.762 0.113 0.000 1.699 194 H HN 0.534 nan 8.280 nan 0.000 0.567 195 H N 1.462 120.663 119.070 0.219 0.000 2.899 195 H HA 0.084 4.750 4.556 0.182 0.000 0.303 195 H C -0.688 174.774 175.328 0.224 0.000 1.042 195 H CA 0.027 56.166 56.048 0.151 0.000 1.479 195 H CB 0.006 29.832 29.762 0.107 0.000 1.493 195 H HN 0.660 nan 8.280 nan 0.000 0.534 196 H N 0.000 118.799 119.070 -0.452 0.000 2.539 196 H HA 0.000 4.666 4.556 0.183 0.000 0.296 196 H CA 0.000 55.879 56.048 -0.282 0.000 1.023 196 H CB 0.000 29.596 29.762 -0.276 0.000 1.292 196 H HN 0.000 nan 8.280 nan 0.000 0.496