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 1grr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTRMIILNG GSSAGKSGIV RCLQSVLPEP WLAFGVDSLI EAMPLKMQSA DATA SEQUENCE EGGIEFDADG GVSIGPEFRA LEGAWAEGVV AMARAGARII IDDVFLGGAA DATA SEQUENCE AQERWRSFVG DLDVLWVGVR CDGAVAEGRE TARGDRVAGM AAKQAYVVHE DATA SEQUENCE GVEYDVEVDT THKESIECAW AIAAHVVP 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 T N 3.274 117.861 114.554 0.054 0.000 2.866 2 T HA 0.100 4.450 4.350 0.000 0.000 0.293 2 T C -0.060 174.690 174.700 0.084 0.000 1.005 2 T CA 0.566 62.705 62.100 0.065 0.000 1.162 2 T CB 0.215 69.107 68.868 0.041 0.000 0.968 2 T HN 0.347 nan 8.240 nan 0.000 0.530 3 T N 5.734 120.366 114.554 0.130 0.000 2.784 3 T HA 0.092 4.442 4.350 0.000 0.000 0.291 3 T C 1.415 176.234 174.700 0.198 0.000 0.942 3 T CA -0.399 61.806 62.100 0.175 0.000 1.161 3 T CB 0.495 69.500 68.868 0.227 0.000 0.885 3 T HN 0.458 nan 8.240 nan 0.000 0.534 4 R N 2.260 122.828 120.500 0.114 0.000 2.308 4 R HA 0.334 4.674 4.340 0.000 0.000 0.202 4 R C 0.337 176.677 176.300 0.067 0.000 0.898 4 R CA 0.195 56.314 56.100 0.031 0.000 1.046 4 R CB 0.393 30.689 30.300 -0.006 0.000 1.026 4 R HN 0.545 nan 8.270 nan 0.000 0.512 5 M N 0.934 120.615 119.600 0.135 0.000 2.294 5 M HA 0.379 4.859 4.480 0.000 0.000 0.280 5 M C -1.898 174.400 176.300 -0.003 0.000 1.085 5 M CA -0.382 54.977 55.300 0.097 0.000 0.969 5 M CB 2.139 34.704 32.600 -0.058 0.000 1.770 5 M HN -0.141 nan 8.290 nan 0.000 0.485 6 I N 5.782 126.361 120.570 0.015 0.000 2.339 6 I HA 0.444 4.614 4.170 0.000 0.000 0.290 6 I C -0.777 175.200 176.117 -0.234 0.000 0.994 6 I CA -0.545 60.662 61.300 -0.154 0.000 1.191 6 I CB 1.463 39.332 38.000 -0.218 0.000 1.343 6 I HN 0.608 nan 8.210 nan 0.000 0.458 7 I N 7.156 127.520 120.570 -0.342 0.000 2.382 7 I HA 0.287 4.457 4.170 0.000 0.000 0.285 7 I C -0.764 175.233 176.117 -0.201 0.000 1.007 7 I CA -0.692 60.387 61.300 -0.370 0.000 1.142 7 I CB 1.395 38.998 38.000 -0.661 0.000 1.289 7 I HN 0.300 nan 8.210 nan 0.000 0.453 8 L N 6.233 127.356 121.223 -0.167 0.000 2.312 8 L HA 0.410 4.750 4.340 0.000 0.000 0.281 8 L C -0.112 176.633 176.870 -0.209 0.000 1.070 8 L CA -0.068 54.684 54.840 -0.147 0.000 0.805 8 L CB 1.024 43.008 42.059 -0.125 0.000 1.174 8 L HN 0.509 nan 8.230 nan 0.000 0.434 9 N N 1.292 119.840 118.700 -0.254 0.000 2.371 9 N HA 0.812 5.552 4.740 0.000 0.000 0.291 9 N C -0.935 174.407 175.510 -0.279 0.000 1.053 9 N CA -0.215 52.567 53.050 -0.446 0.000 0.870 9 N CB 1.981 39.956 38.487 -0.854 0.000 1.503 9 N HN 0.716 nan 8.380 nan 0.000 0.485 10 G N 0.348 108.999 108.800 -0.248 0.000 2.556 10 G HA2 0.486 4.446 3.960 0.000 0.000 0.294 10 G HA3 0.486 4.446 3.960 0.000 0.000 0.294 10 G C -0.379 174.455 174.900 -0.111 0.000 1.516 10 G CA -0.378 44.633 45.100 -0.149 0.000 0.824 10 G HN 0.658 nan 8.290 nan 0.000 0.535 11 G N -0.203 108.556 108.800 -0.069 0.000 2.699 11 G HA2 0.447 4.407 3.960 0.000 0.000 0.246 11 G HA3 0.447 4.407 3.960 0.000 0.000 0.246 11 G C 0.723 175.605 174.900 -0.031 0.000 1.219 11 G CA 0.717 45.790 45.100 -0.046 0.000 0.866 11 G HN 1.256 nan 8.290 nan 0.000 0.572 12 S N -1.106 114.584 115.700 -0.016 0.000 2.560 12 S HA 0.273 4.743 4.470 0.000 0.000 0.284 12 S C 1.309 175.892 174.600 -0.028 0.000 1.327 12 S CA 0.756 58.950 58.200 -0.010 0.000 1.055 12 S CB 0.160 63.365 63.200 0.009 0.000 0.868 12 S HN 1.293 nan 8.310 nan 0.000 0.506 13 S N 1.435 117.117 115.700 -0.030 0.000 3.261 13 S HA -0.238 4.232 4.470 0.000 0.000 0.287 13 S C 0.968 175.536 174.600 -0.053 0.000 1.281 13 S CA 0.802 58.977 58.200 -0.041 0.000 1.053 13 S CB -1.860 61.316 63.200 -0.040 0.000 1.251 13 S HN 1.127 nan 8.310 nan 0.000 0.659 14 A N 0.316 123.104 122.820 -0.053 0.000 2.206 14 A HA 0.513 4.834 4.320 0.000 0.000 0.211 14 A C 1.930 179.473 177.584 -0.068 0.000 1.158 14 A CA 1.176 53.176 52.037 -0.062 0.000 0.761 14 A CB -0.611 18.362 19.000 -0.045 0.000 0.801 14 A HN 2.052 nan 8.150 nan 0.000 0.473 15 G N -0.742 108.020 108.800 -0.064 0.000 2.148 15 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 15 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 15 G C 0.882 175.738 174.900 -0.074 0.000 0.993 15 G CA 0.499 45.556 45.100 -0.072 0.000 0.661 15 G HN 0.462 nan 8.290 nan 0.000 0.518 16 K N 0.755 121.117 120.400 -0.065 0.000 2.001 16 K HA -0.121 4.199 4.320 0.000 0.000 0.214 16 K C 2.623 179.187 176.600 -0.060 0.000 1.050 16 K CA 1.837 58.085 56.287 -0.065 0.000 0.934 16 K CB -0.468 32.002 32.500 -0.050 0.000 0.718 16 K HN 0.324 nan 8.250 nan 0.000 0.443 17 S N 0.674 116.348 115.700 -0.044 0.000 2.368 17 S HA -0.194 4.276 4.470 0.000 0.000 0.226 17 S C 2.183 176.750 174.600 -0.056 0.000 1.044 17 S CA 1.646 59.822 58.200 -0.040 0.000 1.062 17 S CB -0.862 62.320 63.200 -0.030 0.000 0.931 17 S HN 0.628 nan 8.310 nan 0.000 0.440 18 G N 1.436 110.196 108.800 -0.066 0.000 2.418 18 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 18 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 18 G C 1.356 176.196 174.900 -0.100 0.000 1.158 18 G CA 0.842 45.893 45.100 -0.081 0.000 0.771 18 G HN 0.497 nan 8.290 nan 0.000 0.545 19 I N 0.346 120.851 120.570 -0.108 0.000 2.163 19 I HA -0.199 3.971 4.170 0.000 0.000 0.243 19 I C 2.813 178.857 176.117 -0.121 0.000 1.085 19 I CA 0.645 61.868 61.300 -0.128 0.000 1.347 19 I CB -0.397 37.526 38.000 -0.127 0.000 1.044 19 I HN 0.040 nan 8.210 nan 0.000 0.408 20 V N 0.945 120.799 119.914 -0.099 0.000 2.231 20 V HA -0.331 3.789 4.120 0.000 0.000 0.248 20 V C 2.562 178.607 176.094 -0.082 0.000 1.054 20 V CA 2.048 64.294 62.300 -0.090 0.000 1.015 20 V CB -0.823 30.962 31.823 -0.062 0.000 0.638 20 V HN 0.386 nan 8.190 nan 0.000 0.444 21 R N -1.108 119.350 120.500 -0.070 0.000 2.127 21 R HA -0.196 4.144 4.340 0.000 0.000 0.238 21 R C 2.317 178.578 176.300 -0.064 0.000 1.134 21 R CA 1.764 57.829 56.100 -0.058 0.000 0.975 21 R CB -0.805 29.464 30.300 -0.052 0.000 0.865 21 R HN 0.498 nan 8.270 nan 0.000 0.447 22 C N 0.502 119.747 119.300 -0.091 0.000 2.489 22 C HA -0.018 4.442 4.460 0.000 0.000 0.279 22 C C 2.635 177.572 174.990 -0.088 0.000 1.266 22 C CA 0.371 59.326 59.018 -0.105 0.000 1.707 22 C CB -0.814 26.824 27.740 -0.170 0.000 2.059 22 C HN 0.444 nan 8.230 nan 0.000 0.481 23 L N 0.509 121.662 121.223 -0.116 0.000 2.043 23 L HA -0.285 4.055 4.340 0.000 0.000 0.212 23 L C 2.852 179.652 176.870 -0.118 0.000 1.075 23 L CA 1.687 56.440 54.840 -0.145 0.000 0.752 23 L CB -0.720 41.206 42.059 -0.223 0.000 0.891 23 L HN 0.504 nan 8.230 nan 0.000 0.432 24 Q N -1.251 118.505 119.800 -0.073 0.000 2.096 24 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 24 Q C 2.434 178.450 176.000 0.027 0.000 0.982 24 Q CA 1.880 57.684 55.803 0.002 0.000 0.850 24 Q CB -0.297 28.447 28.738 0.010 0.000 0.901 24 Q HN 0.415 nan 8.270 nan 0.000 0.422 25 S N -0.060 115.645 115.700 0.008 0.000 2.368 25 S HA -0.101 4.369 4.470 0.000 0.000 0.224 25 S C 2.006 176.637 174.600 0.051 0.000 1.029 25 S CA 0.850 59.067 58.200 0.029 0.000 0.988 25 S CB -0.075 63.136 63.200 0.018 0.000 0.838 25 S HN 0.181 nan 8.310 nan 0.000 0.462 26 V N 2.326 122.270 119.914 0.049 0.000 2.221 26 V HA -0.006 4.114 4.120 0.000 0.000 0.242 26 V C 1.254 177.388 176.094 0.067 0.000 1.041 26 V CA 1.030 63.382 62.300 0.087 0.000 0.995 26 V CB -0.838 31.060 31.823 0.125 0.000 0.635 26 V HN 0.437 nan 8.190 nan 0.000 0.448 27 L N 2.642 123.881 121.223 0.026 0.000 2.640 27 L HA -0.030 4.310 4.340 0.000 0.000 0.280 27 L C -0.544 176.421 176.870 0.158 0.000 1.229 27 L CA -0.565 54.317 54.840 0.070 0.000 0.919 27 L CB -0.234 41.791 42.059 -0.058 0.000 1.168 27 L HN 0.253 nan 8.230 nan 0.000 0.496 28 P HA -0.124 nan 4.420 nan 0.000 0.215 28 P C 0.204 177.585 177.300 0.136 0.000 1.157 28 P CA 1.177 64.351 63.100 0.122 0.000 0.863 28 P CB 0.247 32.004 31.700 0.095 0.000 0.787 29 E N 1.128 121.440 120.200 0.187 0.000 2.343 29 E HA 0.215 4.566 4.350 0.000 0.000 0.269 29 E C -1.986 174.691 176.600 0.128 0.000 1.047 29 E CA -2.484 53.971 56.400 0.092 0.000 0.874 29 E CB -0.149 29.549 29.700 -0.003 0.000 1.033 29 E HN 0.283 nan 8.360 nan 0.000 0.409 30 P HA 0.066 nan 4.420 nan 0.000 0.271 30 P C -0.976 176.281 177.300 -0.073 0.000 1.226 30 P CA -0.038 63.082 63.100 0.032 0.000 0.765 30 P CB 0.227 31.918 31.700 -0.015 0.000 0.835 31 W N 3.372 124.653 121.300 -0.032 0.000 2.529 31 W HA 0.435 5.096 4.660 0.000 0.000 0.321 31 W C -0.035 176.438 176.519 -0.077 0.000 1.047 31 W CA -0.532 56.788 57.345 -0.042 0.000 1.216 31 W CB 1.244 30.680 29.460 -0.041 0.000 1.357 31 W HN 0.175 nan 8.180 nan 0.000 0.489 32 L N 3.639 124.903 121.223 0.068 0.000 2.350 32 L HA 0.697 5.037 4.340 0.000 0.000 0.275 32 L C 0.468 177.246 176.870 -0.152 0.000 1.099 32 L CA -0.826 53.953 54.840 -0.102 0.000 0.808 32 L CB 0.772 42.774 42.059 -0.095 0.000 1.149 32 L HN 0.518 nan 8.230 nan 0.000 0.442 33 A N 3.942 126.542 122.820 -0.368 0.000 2.331 33 A HA 0.834 5.154 4.320 0.000 0.000 0.320 33 A C -1.114 176.173 177.584 -0.495 0.000 1.138 33 A CA -0.302 51.578 52.037 -0.262 0.000 0.790 33 A CB 0.622 19.547 19.000 -0.124 0.000 1.206 33 A HN 0.553 nan 8.150 nan 0.000 0.470 34 F N 0.745 120.789 119.950 0.157 0.000 2.629 34 F HA 0.802 5.329 4.527 0.000 0.000 0.316 34 F C 0.730 176.720 175.800 0.317 0.000 1.081 34 F CA -0.097 58.059 58.000 0.260 0.000 0.954 34 F CB 2.890 42.098 39.000 0.347 0.000 1.337 34 F HN 0.917 nan 8.300 nan 0.000 0.474 35 G N -0.235 108.917 108.800 0.587 0.000 2.550 35 G HA2 0.358 4.319 3.960 0.000 0.000 0.293 35 G HA3 0.358 4.319 3.960 0.000 0.000 0.293 35 G C -0.555 174.470 174.900 0.208 0.000 1.402 35 G CA -0.181 45.175 45.100 0.426 0.000 0.784 35 G HN 0.669 nan 8.290 nan 0.000 0.482 36 V N 0.000 120.020 119.914 0.177 0.000 2.407 36 V HA -0.069 4.051 4.120 0.000 0.000 0.248 36 V C 2.107 178.214 176.094 0.021 0.000 1.055 36 V CA 3.034 65.362 62.300 0.047 0.000 1.049 36 V CB -0.487 31.445 31.823 0.181 0.000 0.662 36 V HN 0.665 nan 8.190 nan 0.000 0.455 37 D N 0.379 120.824 120.400 0.075 0.000 2.097 37 D HA -0.135 4.505 4.640 0.000 0.000 0.195 37 D C 2.426 178.745 176.300 0.032 0.000 0.989 37 D CA 1.917 55.956 54.000 0.065 0.000 0.827 37 D CB -0.326 40.513 40.800 0.064 0.000 0.966 37 D HN 0.698 nan 8.370 nan 0.000 0.456 38 S N 0.296 116.028 115.700 0.053 0.000 2.447 38 S HA -0.067 4.403 4.470 0.000 0.000 0.233 38 S C 2.089 176.666 174.600 -0.038 0.000 1.006 38 S CA 0.270 58.512 58.200 0.070 0.000 0.957 38 S CB -0.389 62.936 63.200 0.208 0.000 0.773 38 S HN 0.241 nan 8.310 nan 0.000 0.507 39 L N 0.799 121.888 121.223 -0.223 0.000 2.023 39 L HA -0.013 4.327 4.340 0.000 0.000 0.205 39 L C 2.308 178.998 176.870 -0.300 0.000 1.073 39 L CA 1.296 55.822 54.840 -0.523 0.000 0.745 39 L CB -0.444 41.016 42.059 -0.999 0.000 0.900 39 L HN 0.255 nan 8.230 nan 0.000 0.435 40 I N 0.173 120.655 120.570 -0.147 0.000 2.185 40 I HA -0.318 3.852 4.170 0.000 0.000 0.246 40 I C 2.578 178.676 176.117 -0.032 0.000 1.088 40 I CA 1.384 62.671 61.300 -0.020 0.000 1.347 40 I CB -1.416 36.656 38.000 0.121 0.000 1.041 40 I HN 0.378 nan 8.210 nan 0.000 0.415 41 E N 0.867 121.051 120.200 -0.026 0.000 2.085 41 E HA -0.164 4.186 4.350 0.000 0.000 0.194 41 E C 2.270 178.853 176.600 -0.028 0.000 0.994 41 E CA 1.614 58.008 56.400 -0.011 0.000 0.801 41 E CB -0.070 29.637 29.700 0.011 0.000 0.743 41 E HN 0.495 nan 8.360 nan 0.000 0.453 42 A N 0.473 123.257 122.820 -0.059 0.000 2.066 42 A HA -0.030 4.290 4.320 0.000 0.000 0.218 42 A C 1.437 178.970 177.584 -0.086 0.000 1.157 42 A CA 0.416 52.417 52.037 -0.061 0.000 0.670 42 A CB -0.240 18.716 19.000 -0.072 0.000 0.804 42 A HN 0.164 nan 8.150 nan 0.000 0.453 43 M N 1.318 120.843 119.600 -0.123 0.000 2.242 43 M HA 0.236 4.716 4.480 0.000 0.000 0.344 43 M C -2.176 174.087 176.300 -0.061 0.000 1.140 43 M CA -1.855 53.369 55.300 -0.127 0.000 1.160 43 M CB 0.360 32.844 32.600 -0.194 0.000 1.491 43 M HN 0.015 nan 8.290 nan 0.000 0.459 44 P HA -0.033 nan 4.420 nan 0.000 0.266 44 P C 0.532 177.832 177.300 0.000 0.000 1.195 44 P CA 0.083 63.172 63.100 -0.019 0.000 0.768 44 P CB 0.775 32.464 31.700 -0.019 0.000 0.838 45 L N 2.949 124.178 121.223 0.010 0.000 2.081 45 L HA -0.253 4.087 4.340 0.000 0.000 0.212 45 L C 2.447 179.341 176.870 0.039 0.000 1.080 45 L CA 1.987 56.843 54.840 0.027 0.000 0.754 45 L CB -0.334 41.737 42.059 0.020 0.000 0.893 45 L HN 0.482 nan 8.230 nan 0.000 0.433 46 K N -1.476 118.940 120.400 0.027 0.000 2.280 46 K HA -0.213 4.107 4.320 0.000 0.000 0.202 46 K C 1.921 178.546 176.600 0.041 0.000 1.047 46 K CA 1.068 57.373 56.287 0.031 0.000 0.942 46 K CB -0.342 32.169 32.500 0.019 0.000 0.739 46 K HN 0.236 nan 8.250 nan 0.000 0.457 47 M N 1.635 121.259 119.600 0.040 0.000 2.337 47 M HA -0.167 4.313 4.480 0.000 0.000 0.261 47 M C 1.620 177.980 176.300 0.100 0.000 1.067 47 M CA 1.729 57.063 55.300 0.057 0.000 1.074 47 M CB -0.546 32.072 32.600 0.031 0.000 1.395 47 M HN 0.354 nan 8.290 nan 0.000 0.431 48 Q N -2.353 117.512 119.800 0.109 0.000 2.424 48 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 48 Q C 1.636 177.697 176.000 0.102 0.000 0.933 48 Q CA 0.761 56.651 55.803 0.145 0.000 0.929 48 Q CB 0.268 29.133 28.738 0.213 0.000 1.037 48 Q HN 0.315 nan 8.270 nan 0.000 0.511 49 S N -0.841 114.902 115.700 0.070 0.000 2.666 49 S HA 0.370 4.840 4.470 0.000 0.000 0.239 49 S C 0.282 174.903 174.600 0.035 0.000 1.031 49 S CA -0.222 58.008 58.200 0.050 0.000 1.015 49 S CB 0.448 63.675 63.200 0.044 0.000 0.981 49 S HN 0.321 nan 8.310 nan 0.000 0.547 50 A N 1.270 124.112 122.820 0.036 0.000 2.272 50 A HA 0.575 4.895 4.320 0.000 0.000 0.275 50 A C 1.071 178.667 177.584 0.020 0.000 1.096 50 A CA -0.311 51.742 52.037 0.027 0.000 0.822 50 A CB 0.311 19.329 19.000 0.031 0.000 1.088 50 A HN 0.384 nan 8.150 nan 0.000 0.495 51 E N 0.927 121.136 120.200 0.015 0.000 2.004 51 E HA -0.082 4.269 4.350 0.000 0.000 0.192 51 E C 1.794 178.398 176.600 0.007 0.000 0.987 51 E CA 1.593 57.997 56.400 0.007 0.000 0.822 51 E CB -0.908 28.796 29.700 0.006 0.000 0.779 51 E HN 0.780 nan 8.360 nan 0.000 0.458 52 G N 0.962 109.773 108.800 0.018 0.000 3.234 52 G HA2 0.140 4.100 3.960 0.000 0.000 0.221 52 G HA3 0.140 4.100 3.960 0.000 0.000 0.221 52 G C 0.795 175.733 174.900 0.063 0.000 1.229 52 G CA 0.558 45.675 45.100 0.027 0.000 0.909 52 G HN 0.251 nan 8.290 nan 0.000 0.510 53 G N -0.162 108.674 108.800 0.060 0.000 3.229 53 G HA2 0.491 4.451 3.960 0.000 0.000 0.165 53 G HA3 0.491 4.451 3.960 0.000 0.000 0.165 53 G C -0.198 174.750 174.900 0.080 0.000 1.753 53 G CA -0.425 44.751 45.100 0.126 0.000 1.054 53 G HN 0.429 nan 8.290 nan 0.000 0.544 54 I N 0.176 120.760 120.570 0.023 0.000 2.656 54 I HA 0.496 4.666 4.170 0.000 0.000 0.292 54 I C -1.588 174.376 176.117 -0.255 0.000 1.144 54 I CA -0.860 60.306 61.300 -0.223 0.000 1.038 54 I CB 2.158 39.983 38.000 -0.292 0.000 1.244 54 I HN 0.755 nan 8.210 nan 0.000 0.420 55 E N 5.973 125.955 120.200 -0.364 0.000 2.293 55 E HA 0.427 4.777 4.350 0.000 0.000 0.270 55 E C -1.910 174.456 176.600 -0.391 0.000 0.879 55 E CA -0.730 55.516 56.400 -0.257 0.000 0.756 55 E CB 1.877 31.522 29.700 -0.093 0.000 1.208 55 E HN 0.421 nan 8.360 nan 0.000 0.428 56 F N 1.996 121.935 119.950 -0.018 0.000 2.309 56 F HA 0.260 4.787 4.527 0.000 0.000 0.366 56 F C -0.419 175.373 175.800 -0.013 0.000 1.104 56 F CA -0.904 57.086 58.000 -0.018 0.000 1.179 56 F CB 0.418 39.411 39.000 -0.011 0.000 1.437 56 F HN 0.390 nan 8.300 nan 0.000 0.528 57 D N 1.448 121.903 120.400 0.092 0.000 2.506 57 D HA 0.137 4.777 4.640 0.000 0.000 0.234 57 D C 1.213 177.561 176.300 0.081 0.000 1.143 57 D CA 0.252 54.290 54.000 0.062 0.000 0.871 57 D CB 1.014 41.830 40.800 0.026 0.000 1.190 57 D HN 0.568 nan 8.370 nan 0.000 0.459 58 A N 2.785 125.640 122.820 0.059 0.000 2.131 58 A HA -0.182 4.138 4.320 0.000 0.000 0.220 58 A C 1.529 179.136 177.584 0.038 0.000 1.158 58 A CA 1.289 53.354 52.037 0.046 0.000 0.665 58 A CB -0.345 18.674 19.000 0.032 0.000 0.795 58 A HN 0.704 nan 8.150 nan 0.000 0.460 59 D N -1.974 118.448 120.400 0.036 0.000 2.328 59 D HA 0.222 4.862 4.640 0.000 0.000 0.226 59 D C 1.119 177.441 176.300 0.036 0.000 1.066 59 D CA 0.932 54.950 54.000 0.030 0.000 0.861 59 D CB -0.464 40.350 40.800 0.024 0.000 0.912 59 D HN 0.738 nan 8.370 nan 0.000 0.521 60 G N -0.449 108.382 108.800 0.051 0.000 2.176 60 G HA2 -0.164 3.796 3.960 0.000 0.000 0.232 60 G HA3 -0.164 3.796 3.960 0.000 0.000 0.232 60 G C 0.654 175.597 174.900 0.071 0.000 0.986 60 G CA -0.014 45.123 45.100 0.062 0.000 0.643 60 G HN 0.757 nan 8.290 nan 0.000 0.522 61 G N -1.188 107.645 108.800 0.055 0.000 2.651 61 G HA2 0.634 4.594 3.960 0.000 0.000 0.260 61 G HA3 0.634 4.594 3.960 0.000 0.000 0.260 61 G C -0.481 174.425 174.900 0.011 0.000 1.216 61 G CA 0.295 45.411 45.100 0.027 0.000 0.913 61 G HN 1.166 nan 8.290 nan 0.000 0.535 62 V N 0.005 119.882 119.914 -0.062 0.000 2.752 62 V HA 0.517 4.637 4.120 0.000 0.000 0.302 62 V C -0.538 175.432 176.094 -0.206 0.000 1.133 62 V CA -0.799 61.386 62.300 -0.193 0.000 0.919 62 V CB 1.952 33.667 31.823 -0.180 0.000 1.026 62 V HN 1.137 nan 8.190 nan 0.000 0.429 63 S N 5.226 120.761 115.700 -0.274 0.000 2.557 63 S HA 0.798 5.268 4.470 0.000 0.000 0.291 63 S C -1.037 173.373 174.600 -0.316 0.000 1.116 63 S CA -0.798 57.265 58.200 -0.228 0.000 0.992 63 S CB 2.109 65.219 63.200 -0.150 0.000 1.028 63 S HN 0.420 nan 8.310 nan 0.000 0.484 64 I N 2.617 122.998 120.570 -0.315 0.000 2.359 64 I HA 0.566 4.736 4.170 0.000 0.000 0.294 64 I C 0.952 176.951 176.117 -0.196 0.000 0.987 64 I CA -0.119 60.936 61.300 -0.409 0.000 1.225 64 I CB 1.156 38.844 38.000 -0.520 0.000 1.366 64 I HN 0.961 nan 8.210 nan 0.000 0.466 65 G N 6.557 115.288 108.800 -0.114 0.000 2.521 65 G HA2 0.542 4.502 3.960 0.000 0.000 0.323 65 G HA3 0.542 4.502 3.960 0.000 0.000 0.323 65 G C -1.791 173.136 174.900 0.045 0.000 1.211 65 G CA -1.018 44.069 45.100 -0.022 0.000 0.979 65 G HN 0.398 nan 8.290 nan 0.000 0.490 66 P HA -0.126 nan 4.420 nan 0.000 0.216 66 P C 1.207 178.548 177.300 0.070 0.000 1.150 66 P CA 0.990 64.119 63.100 0.049 0.000 0.837 66 P CB 0.401 32.117 31.700 0.025 0.000 0.786 67 E N -0.754 119.487 120.200 0.069 0.000 2.058 67 E HA -0.167 4.183 4.350 0.000 0.000 0.194 67 E C 1.922 178.571 176.600 0.081 0.000 0.997 67 E CA 0.879 57.314 56.400 0.058 0.000 0.801 67 E CB -0.962 28.766 29.700 0.047 0.000 0.746 67 E HN 0.235 nan 8.360 nan 0.000 0.450 68 F N 1.931 121.859 119.950 -0.037 0.000 2.102 68 F HA -0.149 4.378 4.527 0.000 0.000 0.298 68 F C 2.386 178.161 175.800 -0.041 0.000 1.105 68 F CA 1.520 59.491 58.000 -0.048 0.000 1.239 68 F CB -0.115 38.847 39.000 -0.064 0.000 0.991 68 F HN -0.112 nan 8.300 nan 0.000 0.474 69 R N 0.317 121.027 120.500 0.351 0.000 2.091 69 R HA -0.171 4.169 4.340 0.000 0.000 0.238 69 R C 2.445 178.803 176.300 0.097 0.000 1.136 69 R CA 1.249 57.485 56.100 0.225 0.000 0.959 69 R CB -1.134 29.248 30.300 0.136 0.000 0.856 69 R HN 0.411 nan 8.270 nan 0.000 0.437 70 A N 1.668 124.525 122.820 0.062 0.000 1.869 70 A HA -0.216 4.104 4.320 0.000 0.000 0.218 70 A C 2.251 179.828 177.584 -0.011 0.000 1.203 70 A CA 1.500 53.553 52.037 0.026 0.000 0.638 70 A CB -0.788 18.221 19.000 0.015 0.000 0.831 70 A HN 0.212 nan 8.150 nan 0.000 0.450 71 L N -1.137 120.047 121.223 -0.065 0.000 1.994 71 L HA -0.204 4.136 4.340 0.000 0.000 0.208 71 L C 2.787 179.598 176.870 -0.098 0.000 1.071 71 L CA 1.736 56.507 54.840 -0.114 0.000 0.745 71 L CB -0.549 41.376 42.059 -0.224 0.000 0.892 71 L HN 0.512 nan 8.230 nan 0.000 0.431 72 E N 0.146 120.252 120.200 -0.157 0.000 2.169 72 E HA -0.267 4.083 4.350 0.000 0.000 0.202 72 E C 1.914 178.526 176.600 0.019 0.000 1.016 72 E CA 1.722 58.087 56.400 -0.059 0.000 0.817 72 E CB -0.161 29.571 29.700 0.053 0.000 0.736 72 E HN 0.580 nan 8.360 nan 0.000 0.462 73 G N 0.581 109.352 108.800 -0.047 0.000 2.434 73 G HA2 -0.187 3.773 3.960 0.000 0.000 0.214 73 G HA3 -0.187 3.773 3.960 0.000 0.000 0.214 73 G C 1.728 176.421 174.900 -0.346 0.000 1.202 73 G CA 1.431 46.414 45.100 -0.195 0.000 0.788 73 G HN 0.420 nan 8.290 nan 0.000 0.539 74 A N -0.115 122.626 122.820 -0.131 0.000 1.978 74 A HA -0.110 4.210 4.320 0.000 0.000 0.220 74 A C 2.134 179.633 177.584 -0.142 0.000 1.170 74 A CA 1.749 53.715 52.037 -0.118 0.000 0.636 74 A CB -0.718 18.254 19.000 -0.047 0.000 0.810 74 A HN 0.633 nan 8.150 nan 0.000 0.448 75 W N 0.697 121.830 121.300 -0.278 0.000 2.355 75 W HA -0.087 4.573 4.660 -0.000 0.000 0.309 75 W C 2.364 178.705 176.519 -0.296 0.000 1.206 75 W CA 1.959 59.151 57.345 -0.255 0.000 1.284 75 W CB -0.416 28.909 29.460 -0.225 0.000 1.145 75 W HN 0.335 nan 8.180 nan 0.000 0.502 76 A N 0.656 123.117 122.820 -0.599 0.000 1.865 76 A HA -0.269 4.051 4.320 0.000 0.000 0.217 76 A C 1.832 178.987 177.584 -0.716 0.000 1.191 76 A CA 2.096 53.563 52.037 -0.949 0.000 0.623 76 A CB -1.079 17.013 19.000 -1.512 0.000 0.826 76 A HN 0.499 nan 8.150 nan 0.000 0.444 77 E N -0.722 119.065 120.200 -0.688 0.000 2.160 77 E HA -0.148 4.202 4.350 0.000 0.000 0.195 77 E C 2.058 178.509 176.600 -0.248 0.000 0.991 77 E CA 0.766 56.975 56.400 -0.319 0.000 0.810 77 E CB -0.363 29.230 29.700 -0.178 0.000 0.742 77 E HN 0.641 nan 8.360 nan 0.000 0.466 78 G N 1.309 109.911 108.800 -0.330 0.000 2.404 78 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 78 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 78 G C 1.874 176.569 174.900 -0.341 0.000 1.174 78 G CA 1.213 46.135 45.100 -0.297 0.000 0.780 78 G HN 0.282 nan 8.290 nan 0.000 0.537 79 V N -0.488 119.114 119.914 -0.521 0.000 2.343 79 V HA -0.168 3.952 4.120 0.000 0.000 0.247 79 V C 2.747 178.724 176.094 -0.195 0.000 1.051 79 V CA 1.805 63.850 62.300 -0.426 0.000 1.036 79 V CB -1.086 30.410 31.823 -0.545 0.000 0.654 79 V HN 0.152 nan 8.190 nan 0.000 0.451 80 V N 1.325 121.155 119.914 -0.140 0.000 2.332 80 V HA -0.211 3.909 4.120 0.000 0.000 0.248 80 V C 3.147 179.213 176.094 -0.047 0.000 1.055 80 V CA 2.281 64.560 62.300 -0.036 0.000 1.038 80 V CB -1.510 30.338 31.823 0.041 0.000 0.651 80 V HN 0.668 nan 8.190 nan 0.000 0.450 81 A N -0.448 122.327 122.820 -0.076 0.000 1.940 81 A HA -0.250 4.070 4.320 0.000 0.000 0.219 81 A C 2.252 179.801 177.584 -0.058 0.000 1.176 81 A CA 2.285 54.285 52.037 -0.060 0.000 0.631 81 A CB -0.498 18.458 19.000 -0.073 0.000 0.814 81 A HN 0.514 nan 8.150 nan 0.000 0.446 82 M N -0.672 118.882 119.600 -0.077 0.000 2.159 82 M HA -0.146 4.334 4.480 0.000 0.000 0.263 82 M C 2.542 178.817 176.300 -0.043 0.000 1.063 82 M CA 1.346 56.615 55.300 -0.051 0.000 1.110 82 M CB -0.478 32.098 32.600 -0.039 0.000 1.374 82 M HN 0.504 nan 8.290 nan 0.000 0.411 83 A N 0.446 123.239 122.820 -0.045 0.000 1.858 83 A HA -0.165 4.155 4.320 0.000 0.000 0.216 83 A C 2.137 179.692 177.584 -0.048 0.000 1.190 83 A CA 1.688 53.694 52.037 -0.051 0.000 0.617 83 A CB -0.677 18.300 19.000 -0.038 0.000 0.827 83 A HN 0.373 nan 8.150 nan 0.000 0.443 84 R N -0.592 119.889 120.500 -0.031 0.000 2.200 84 R HA -0.053 4.287 4.340 0.000 0.000 0.234 84 R C 1.986 178.269 176.300 -0.029 0.000 1.127 84 R CA 0.999 57.086 56.100 -0.022 0.000 0.989 84 R CB -0.323 29.972 30.300 -0.009 0.000 0.869 84 R HN 0.510 nan 8.270 nan 0.000 0.459 85 A N -0.859 121.941 122.820 -0.035 0.000 2.206 85 A HA 0.181 4.501 4.320 0.000 0.000 0.211 85 A C 1.406 178.964 177.584 -0.043 0.000 1.158 85 A CA 0.948 52.965 52.037 -0.034 0.000 0.761 85 A CB -0.057 18.924 19.000 -0.032 0.000 0.801 85 A HN 0.459 nan 8.150 nan 0.000 0.473 86 G N -2.529 106.237 108.800 -0.057 0.000 2.184 86 G HA2 0.151 4.111 3.960 0.000 0.000 0.206 86 G HA3 0.151 4.111 3.960 0.000 0.000 0.206 86 G C 0.339 175.169 174.900 -0.117 0.000 0.995 86 G CA 0.068 45.121 45.100 -0.078 0.000 0.651 86 G HN 1.517 nan 8.290 nan 0.000 0.511 87 A N 0.624 123.380 122.820 -0.106 0.000 2.331 87 A HA 0.756 5.076 4.320 0.000 0.000 0.283 87 A C 0.656 178.107 177.584 -0.221 0.000 1.142 87 A CA -0.260 51.695 52.037 -0.137 0.000 0.812 87 A CB 0.331 19.298 19.000 -0.055 0.000 1.074 87 A HN 0.439 nan 8.150 nan 0.000 0.497 88 R N 1.806 122.056 120.500 -0.416 0.000 2.347 88 R HA 0.345 4.685 4.340 0.000 0.000 0.304 88 R C -0.756 175.367 176.300 -0.296 0.000 1.072 88 R CA -0.124 55.525 56.100 -0.752 0.000 0.980 88 R CB 0.475 29.661 30.300 -1.857 0.000 0.986 88 R HN 0.516 nan 8.270 nan 0.000 0.448 89 I N 5.270 125.831 120.570 -0.015 0.000 2.406 89 I HA 0.362 4.532 4.170 0.000 0.000 0.290 89 I C 0.235 176.538 176.117 0.309 0.000 0.999 89 I CA -0.761 60.651 61.300 0.186 0.000 1.124 89 I CB 1.471 39.541 38.000 0.116 0.000 1.289 89 I HN 0.531 nan 8.210 nan 0.000 0.441 90 I N 6.662 127.389 120.570 0.262 0.000 2.412 90 I HA 0.485 4.656 4.170 0.000 0.000 0.296 90 I C -0.288 175.878 176.117 0.081 0.000 0.987 90 I CA -0.540 60.836 61.300 0.127 0.000 1.180 90 I CB 2.044 40.082 38.000 0.063 0.000 1.340 90 I HN 0.343 nan 8.210 nan 0.000 0.455 91 I N 5.704 126.274 120.570 0.001 0.000 2.497 91 I HA 0.179 4.349 4.170 0.000 0.000 0.284 91 I C -1.166 174.958 176.117 0.012 0.000 1.060 91 I CA -0.649 60.679 61.300 0.047 0.000 1.071 91 I CB 1.853 39.816 38.000 -0.062 0.000 1.216 91 I HN 0.566 nan 8.210 nan 0.000 0.442 92 D N 5.054 125.504 120.400 0.083 0.000 2.280 92 D HA 0.376 5.016 4.640 0.000 0.000 0.236 92 D C -1.000 175.378 176.300 0.130 0.000 1.082 92 D CA -0.185 53.839 54.000 0.040 0.000 0.834 92 D CB 2.783 43.590 40.800 0.012 0.000 1.100 92 D HN 0.281 nan 8.370 nan 0.000 0.486 93 D N 1.118 121.581 120.400 0.104 0.000 2.687 93 D HA 0.541 5.181 4.640 0.000 0.000 0.264 93 D C -1.224 175.140 176.300 0.107 0.000 1.091 93 D CA -1.029 53.117 54.000 0.243 0.000 1.123 93 D CB 2.179 43.306 40.800 0.546 0.000 1.407 93 D HN 0.143 nan 8.370 nan 0.000 0.591 94 V N 2.235 122.289 119.914 0.234 0.000 2.516 94 V HA 0.222 4.343 4.120 0.000 0.000 0.271 94 V C -0.586 175.713 176.094 0.342 0.000 0.992 94 V CA -0.755 61.631 62.300 0.143 0.000 0.857 94 V CB 0.810 32.695 31.823 0.104 0.000 1.047 94 V HN 0.377 nan 8.190 nan 0.000 0.455 95 F N 4.598 124.620 119.950 0.120 0.000 2.636 95 F HA 0.187 4.714 4.527 0.000 0.000 0.338 95 F C 1.556 177.392 175.800 0.060 0.000 1.305 95 F CA -0.263 57.815 58.000 0.129 0.000 1.138 95 F CB -0.699 38.388 39.000 0.145 0.000 1.579 95 F HN 0.408 nan 8.300 nan 0.000 0.679 96 L N 1.090 122.442 121.223 0.216 0.000 2.127 96 L HA -0.153 4.187 4.340 0.000 0.000 0.211 96 L C 2.299 179.220 176.870 0.086 0.000 1.089 96 L CA 1.445 56.346 54.840 0.103 0.000 0.757 96 L CB -0.525 41.555 42.059 0.035 0.000 0.899 96 L HN 0.603 nan 8.230 nan 0.000 0.434 97 G N -1.049 107.801 108.800 0.083 0.000 3.262 97 G HA2 0.337 4.297 3.960 0.000 0.000 0.228 97 G HA3 0.337 4.297 3.960 0.000 0.000 0.228 97 G C 1.106 176.042 174.900 0.059 0.000 1.197 97 G CA 0.378 45.503 45.100 0.042 0.000 0.819 97 G HN 0.493 nan 8.290 nan 0.000 0.531 98 G N 0.736 109.616 108.800 0.133 0.000 2.672 98 G HA2 -0.150 3.810 3.960 0.000 0.000 0.324 98 G HA3 -0.150 3.810 3.960 0.000 0.000 0.324 98 G C 1.705 176.667 174.900 0.102 0.000 1.286 98 G CA 1.648 46.845 45.100 0.161 0.000 1.004 98 G HN 1.252 nan 8.290 nan 0.000 0.548 99 A N -0.370 122.481 122.820 0.052 0.000 1.927 99 A HA 0.079 4.399 4.320 0.000 0.000 0.220 99 A C 3.115 180.660 177.584 -0.065 0.000 1.185 99 A CA 4.020 56.048 52.037 -0.014 0.000 0.639 99 A CB -1.252 17.734 19.000 -0.023 0.000 0.820 99 A HN 2.313 nan 8.150 nan 0.000 0.451 100 A N -0.314 122.476 122.820 -0.050 0.000 1.917 100 A HA 0.043 4.363 4.320 0.000 0.000 0.219 100 A C 2.545 180.056 177.584 -0.121 0.000 1.182 100 A CA 2.592 54.587 52.037 -0.071 0.000 0.633 100 A CB -1.147 17.826 19.000 -0.044 0.000 0.819 100 A HN 1.266 nan 8.150 nan 0.000 0.448 101 A N -0.910 121.810 122.820 -0.167 0.000 1.908 101 A HA -0.246 4.074 4.320 0.000 0.000 0.218 101 A C 2.210 179.495 177.584 -0.498 0.000 1.181 101 A CA 1.931 53.766 52.037 -0.336 0.000 0.627 101 A CB -0.600 18.157 19.000 -0.404 0.000 0.818 101 A HN 0.703 nan 8.150 nan 0.000 0.445 102 Q N -0.940 118.554 119.800 -0.509 0.000 2.167 102 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 102 Q C 1.754 177.734 176.000 -0.033 0.000 0.970 102 Q CA 1.433 57.102 55.803 -0.224 0.000 0.855 102 Q CB -0.064 28.602 28.738 -0.120 0.000 0.911 102 Q HN 0.588 nan 8.270 nan 0.000 0.438 103 E N 0.666 120.808 120.200 -0.096 0.000 2.047 103 E HA -0.185 4.165 4.350 0.000 0.000 0.191 103 E C 1.907 178.476 176.600 -0.050 0.000 0.987 103 E CA 0.894 57.251 56.400 -0.072 0.000 0.799 103 E CB -0.257 29.387 29.700 -0.094 0.000 0.752 103 E HN 0.354 nan 8.360 nan 0.000 0.449 104 R N -0.310 120.135 120.500 -0.093 0.000 2.112 104 R HA -0.204 4.137 4.340 0.000 0.000 0.242 104 R C 2.269 178.519 176.300 -0.084 0.000 1.137 104 R CA 2.088 58.090 56.100 -0.163 0.000 0.944 104 R CB -0.449 29.771 30.300 -0.134 0.000 0.857 104 R HN 0.203 nan 8.270 nan 0.000 0.435 105 W N 0.402 121.787 121.300 0.142 0.000 2.333 105 W HA -0.160 4.501 4.660 0.000 0.000 0.316 105 W C 2.658 179.363 176.519 0.310 0.000 1.215 105 W CA 1.428 58.983 57.345 0.350 0.000 1.278 105 W CB -0.206 29.500 29.460 0.410 0.000 1.154 105 W HN 0.149 nan 8.180 nan 0.000 0.486 106 R N 0.303 121.123 120.500 0.533 0.000 2.119 106 R HA -0.252 4.088 4.340 0.000 0.000 0.246 106 R C 2.411 178.819 176.300 0.180 0.000 1.146 106 R CA 2.338 58.660 56.100 0.370 0.000 0.962 106 R CB -0.875 29.520 30.300 0.159 0.000 0.863 106 R HN 0.260 nan 8.270 nan 0.000 0.442 107 S N -0.290 115.399 115.700 -0.019 0.000 2.399 107 S HA -0.126 4.344 4.470 0.000 0.000 0.231 107 S C 1.846 176.367 174.600 -0.131 0.000 1.022 107 S CA 1.042 59.142 58.200 -0.166 0.000 0.983 107 S CB -0.476 62.494 63.200 -0.384 0.000 0.803 107 S HN 0.298 nan 8.310 nan 0.000 0.480 108 F N 1.407 121.418 119.950 0.102 0.000 2.187 108 F HA 0.088 4.615 4.527 0.000 0.000 0.295 108 F C 2.614 178.495 175.800 0.135 0.000 1.091 108 F CA 0.523 58.574 58.000 0.085 0.000 1.308 108 F CB -0.438 38.591 39.000 0.049 0.000 1.030 108 F HN 0.059 nan 8.300 nan 0.000 0.487 109 V N 0.007 120.167 119.914 0.411 0.000 2.392 109 V HA -0.132 3.988 4.120 0.000 0.000 0.249 109 V C 1.895 178.107 176.094 0.197 0.000 1.059 109 V CA 1.377 63.854 62.300 0.295 0.000 1.051 109 V CB -1.467 30.552 31.823 0.327 0.000 0.658 109 V HN 0.639 nan 8.190 nan 0.000 0.455 110 G N 1.370 110.275 108.800 0.175 0.000 2.556 110 G HA2 -0.396 3.564 3.960 0.000 0.000 0.283 110 G HA3 -0.396 3.564 3.960 0.000 0.000 0.283 110 G C 0.220 175.192 174.900 0.120 0.000 1.177 110 G CA 0.561 45.732 45.100 0.118 0.000 0.978 110 G HN 0.745 nan 8.290 nan 0.000 0.554 111 D N 0.035 120.491 120.400 0.093 0.000 2.358 111 D HA 0.463 5.103 4.640 0.000 0.000 0.224 111 D C 0.832 177.185 176.300 0.090 0.000 1.123 111 D CA -0.353 53.701 54.000 0.089 0.000 0.833 111 D CB 0.354 41.193 40.800 0.064 0.000 0.946 111 D HN 0.479 nan 8.370 nan 0.000 0.505 112 L N 1.469 122.749 121.223 0.096 0.000 2.410 112 L HA 0.132 4.472 4.340 0.000 0.000 0.273 112 L C 0.166 177.085 176.870 0.082 0.000 1.152 112 L CA 0.031 54.916 54.840 0.076 0.000 0.855 112 L CB 0.635 42.733 42.059 0.066 0.000 1.129 112 L HN 0.077 nan 8.230 nan 0.000 0.463 113 D N 4.313 124.753 120.400 0.067 0.000 2.389 113 D HA 0.064 4.704 4.640 0.000 0.000 0.263 113 D C -1.025 175.302 176.300 0.046 0.000 1.255 113 D CA 0.195 54.241 54.000 0.077 0.000 0.914 113 D CB 0.498 41.341 40.800 0.072 0.000 1.116 113 D HN 0.275 nan 8.370 nan 0.000 0.502 114 V N 5.708 125.645 119.914 0.038 0.000 2.656 114 V HA 0.279 4.399 4.120 0.000 0.000 0.307 114 V C 0.199 176.208 176.094 -0.142 0.000 1.051 114 V CA -0.923 61.291 62.300 -0.144 0.000 0.893 114 V CB 2.264 33.862 31.823 -0.375 0.000 0.999 114 V HN 0.479 nan 8.190 nan 0.000 0.426 115 L N 4.655 125.763 121.223 -0.192 0.000 2.264 115 L HA 0.469 4.809 4.340 0.000 0.000 0.287 115 L C -1.253 175.525 176.870 -0.154 0.000 1.039 115 L CA -0.336 54.468 54.840 -0.059 0.000 0.829 115 L CB 0.667 42.714 42.059 -0.021 0.000 1.211 115 L HN 0.727 nan 8.230 nan 0.000 0.427 116 W N 5.476 126.819 121.300 0.072 0.000 2.388 116 W HA 0.405 5.065 4.660 0.000 0.000 0.308 116 W C -0.211 176.400 176.519 0.154 0.000 1.263 116 W CA -0.337 57.083 57.345 0.124 0.000 1.286 116 W CB 0.832 30.388 29.460 0.159 0.000 1.294 116 W HN 0.118 nan 8.180 nan 0.000 0.493 117 V N 3.628 123.682 119.914 0.232 0.000 2.555 117 V HA 0.801 4.922 4.120 0.000 0.000 0.302 117 V C 0.414 176.400 176.094 -0.180 0.000 1.038 117 V CA -1.019 61.292 62.300 0.018 0.000 0.887 117 V CB 1.504 33.264 31.823 -0.105 0.000 0.991 117 V HN 0.618 nan 8.190 nan 0.000 0.434 118 G N 2.725 111.104 108.800 -0.702 0.000 2.417 118 G HA2 0.582 4.542 3.960 0.000 0.000 0.320 118 G HA3 0.582 4.542 3.960 0.000 0.000 0.320 118 G C -1.050 173.559 174.900 -0.485 0.000 1.204 118 G CA -0.414 43.969 45.100 -1.195 0.000 0.923 118 G HN 0.551 nan 8.290 nan 0.000 0.466 119 V N 3.818 123.600 119.914 -0.220 0.000 2.293 119 V HA 0.399 4.519 4.120 0.000 0.000 0.275 119 V C 0.382 176.462 176.094 -0.023 0.000 1.021 119 V CA -0.729 61.496 62.300 -0.124 0.000 0.815 119 V CB 0.510 32.271 31.823 -0.102 0.000 1.025 119 V HN 0.731 nan 8.190 nan 0.000 0.448 120 R N 2.409 122.817 120.500 -0.153 0.000 2.596 120 R HA 0.861 5.201 4.340 0.000 0.000 0.267 120 R C -0.732 175.493 176.300 -0.124 0.000 1.026 120 R CA -0.464 55.508 56.100 -0.213 0.000 1.087 120 R CB 1.837 31.944 30.300 -0.322 0.000 1.132 120 R HN 0.660 nan 8.270 nan 0.000 0.531 121 C N 0.865 120.091 119.300 -0.123 0.000 3.254 121 C HA 0.080 4.540 4.460 0.000 0.000 0.405 121 C C -1.207 173.717 174.990 -0.110 0.000 1.027 121 C CA -0.905 58.052 59.018 -0.101 0.000 1.192 121 C CB 1.481 29.161 27.740 -0.100 0.000 1.567 121 C HN 0.913 nan 8.230 nan 0.000 0.582 122 D N 2.347 122.718 120.400 -0.049 0.000 2.520 122 D HA 0.111 4.751 4.640 0.000 0.000 0.243 122 D C 1.426 177.701 176.300 -0.043 0.000 1.160 122 D CA 1.465 55.475 54.000 0.016 0.000 0.877 122 D CB 1.579 42.393 40.800 0.024 0.000 1.150 122 D HN 0.903 nan 8.370 nan 0.000 0.494 123 G N 3.901 112.671 108.800 -0.050 0.000 2.513 123 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 123 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 123 G C 1.469 176.362 174.900 -0.012 0.000 1.160 123 G CA 1.450 46.494 45.100 -0.093 0.000 0.767 123 G HN 0.660 nan 8.290 nan 0.000 0.571 124 A N -0.051 122.792 122.820 0.039 0.000 1.877 124 A HA 0.038 4.358 4.320 0.000 0.000 0.216 124 A C 2.656 180.234 177.584 -0.010 0.000 1.186 124 A CA 2.133 54.183 52.037 0.021 0.000 0.620 124 A CB -0.795 18.226 19.000 0.035 0.000 0.822 124 A HN 0.339 nan 8.150 nan 0.000 0.443 125 V N 0.014 119.912 119.914 -0.026 0.000 2.287 125 V HA -0.298 3.822 4.120 0.000 0.000 0.248 125 V C 3.069 179.128 176.094 -0.058 0.000 1.053 125 V CA 2.125 64.392 62.300 -0.056 0.000 1.027 125 V CB -1.456 30.310 31.823 -0.095 0.000 0.646 125 V HN 0.644 nan 8.190 nan 0.000 0.447 126 A N -0.518 122.264 122.820 -0.063 0.000 1.865 126 A HA -0.317 4.003 4.320 0.000 0.000 0.217 126 A C 2.318 179.874 177.584 -0.046 0.000 1.191 126 A CA 2.192 54.191 52.037 -0.064 0.000 0.623 126 A CB -0.671 18.279 19.000 -0.083 0.000 0.826 126 A HN 0.612 nan 8.150 nan 0.000 0.444 127 E N -0.668 119.511 120.200 -0.035 0.000 2.097 127 E HA -0.192 4.158 4.350 0.000 0.000 0.196 127 E C 2.103 178.690 176.600 -0.021 0.000 1.000 127 E CA 1.276 57.664 56.400 -0.021 0.000 0.804 127 E CB -0.448 29.248 29.700 -0.007 0.000 0.740 127 E HN 0.547 nan 8.360 nan 0.000 0.454 128 G N 0.778 109.564 108.800 -0.024 0.000 2.421 128 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 128 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 128 G C 1.631 176.513 174.900 -0.030 0.000 1.171 128 G CA 0.779 45.865 45.100 -0.024 0.000 0.775 128 G HN 0.210 nan 8.290 nan 0.000 0.543 129 R N 0.160 120.637 120.500 -0.038 0.000 2.120 129 R HA -0.009 4.332 4.340 0.000 0.000 0.234 129 R C 2.411 178.690 176.300 -0.035 0.000 1.123 129 R CA 1.095 57.171 56.100 -0.041 0.000 0.975 129 R CB -0.283 29.986 30.300 -0.050 0.000 0.866 129 R HN 0.517 nan 8.270 nan 0.000 0.446 130 E N 0.184 120.364 120.200 -0.032 0.000 2.160 130 E HA -0.180 4.170 4.350 0.000 0.000 0.195 130 E C 1.195 177.779 176.600 -0.026 0.000 0.991 130 E CA 1.553 57.936 56.400 -0.028 0.000 0.810 130 E CB 0.175 29.862 29.700 -0.023 0.000 0.742 130 E HN 0.233 nan 8.360 nan 0.000 0.466 131 T N 0.181 114.722 114.554 -0.023 0.000 2.732 131 T HA -0.040 4.310 4.350 0.000 0.000 0.261 131 T C 1.852 176.539 174.700 -0.023 0.000 1.040 131 T CA 1.177 63.265 62.100 -0.021 0.000 1.145 131 T CB -0.282 68.576 68.868 -0.017 0.000 0.866 131 T HN 0.323 nan 8.240 nan 0.000 0.427 132 A N 1.812 124.618 122.820 -0.025 0.000 2.024 132 A HA -0.159 4.161 4.320 0.000 0.000 0.220 132 A C 2.264 179.832 177.584 -0.027 0.000 1.164 132 A CA 1.708 53.730 52.037 -0.025 0.000 0.643 132 A CB -0.590 18.393 19.000 -0.028 0.000 0.806 132 A HN 0.407 nan 8.150 nan 0.000 0.451 133 R N -1.151 119.331 120.500 -0.029 0.000 2.055 133 R HA 0.051 4.391 4.340 0.000 0.000 0.228 133 R C 1.777 178.059 176.300 -0.030 0.000 1.143 133 R CA 1.747 57.829 56.100 -0.031 0.000 0.945 133 R CB -0.509 29.771 30.300 -0.033 0.000 0.841 133 R HN 0.799 nan 8.270 nan 0.000 0.429 134 G N 0.265 109.047 108.800 -0.030 0.000 2.234 134 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 134 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 134 G C 0.555 175.432 174.900 -0.038 0.000 0.987 134 G CA 0.683 45.765 45.100 -0.031 0.000 0.625 134 G HN 0.467 nan 8.290 nan 0.000 0.532 135 D N 0.433 120.808 120.400 -0.041 0.000 2.123 135 D HA 0.100 4.740 4.640 0.000 0.000 0.200 135 D C 1.722 177.981 176.300 -0.068 0.000 0.976 135 D CA 0.945 54.914 54.000 -0.051 0.000 0.831 135 D CB 0.090 40.863 40.800 -0.045 0.000 0.974 135 D HN 0.497 nan 8.370 nan 0.000 0.469 136 R N -0.569 119.896 120.500 -0.059 0.000 2.758 136 R HA 0.403 4.743 4.340 0.000 0.000 0.265 136 R C -0.651 175.614 176.300 -0.057 0.000 1.016 136 R CA -0.809 55.249 56.100 -0.069 0.000 1.040 136 R CB 1.674 31.948 30.300 -0.043 0.000 1.152 136 R HN -0.179 nan 8.270 nan 0.000 0.503 137 V N 0.533 120.410 119.914 -0.061 0.000 2.403 137 V HA 0.400 4.520 4.120 0.000 0.000 0.265 137 V C 0.420 176.511 176.094 -0.005 0.000 1.034 137 V CA -1.177 61.103 62.300 -0.032 0.000 1.036 137 V CB 0.099 31.910 31.823 -0.020 0.000 1.032 137 V HN 0.818 nan 8.190 nan 0.000 0.478 138 A N 4.388 127.203 122.820 -0.008 0.000 2.589 138 A HA 0.411 4.732 4.320 0.000 0.000 0.259 138 A C 1.589 179.179 177.584 0.011 0.000 1.000 138 A CA 1.008 53.045 52.037 -0.001 0.000 0.847 138 A CB -0.915 18.084 19.000 -0.002 0.000 0.885 138 A HN 2.610 nan 8.150 nan 0.000 0.508 139 G N 1.620 110.428 108.800 0.013 0.000 3.033 139 G HA2 -0.234 3.726 3.960 0.000 0.000 0.196 139 G HA3 -0.234 3.726 3.960 0.000 0.000 0.196 139 G C 1.117 176.032 174.900 0.024 0.000 1.078 139 G CA 0.413 45.525 45.100 0.021 0.000 0.805 139 G HN 0.568 nan 8.290 nan 0.000 0.472 140 M N 1.352 120.970 119.600 0.031 0.000 2.082 140 M HA 0.022 4.502 4.480 0.000 0.000 0.258 140 M C 2.972 179.280 176.300 0.013 0.000 1.069 140 M CA 2.450 57.772 55.300 0.035 0.000 1.102 140 M CB -0.501 32.130 32.600 0.053 0.000 1.336 140 M HN 0.531 nan 8.290 nan 0.000 0.404 141 A N 0.685 123.504 122.820 -0.002 0.000 1.842 141 A HA -0.204 4.117 4.320 0.000 0.000 0.217 141 A C 2.408 179.969 177.584 -0.039 0.000 1.206 141 A CA 2.579 54.601 52.037 -0.026 0.000 0.630 141 A CB -1.406 17.576 19.000 -0.031 0.000 0.839 141 A HN 0.530 nan 8.150 nan 0.000 0.447 142 A N -0.638 122.171 122.820 -0.017 0.000 1.948 142 A HA -0.241 4.079 4.320 0.000 0.000 0.220 142 A C 2.103 179.700 177.584 0.022 0.000 1.177 142 A CA 2.163 54.201 52.037 0.001 0.000 0.636 142 A CB -0.527 18.491 19.000 0.031 0.000 0.815 142 A HN 0.618 nan 8.150 nan 0.000 0.449 143 K N -0.783 119.632 120.400 0.024 0.000 2.148 143 K HA -0.136 4.184 4.320 0.000 0.000 0.204 143 K C 2.064 178.687 176.600 0.038 0.000 1.050 143 K CA 1.612 57.923 56.287 0.041 0.000 0.942 143 K CB -0.113 32.408 32.500 0.035 0.000 0.724 143 K HN 0.729 nan 8.250 nan 0.000 0.446 144 Q N -0.511 119.292 119.800 0.004 0.000 2.378 144 Q HA 0.208 4.548 4.340 0.000 0.000 0.216 144 Q C 1.999 177.972 176.000 -0.045 0.000 0.892 144 Q CA 0.359 56.162 55.803 -0.000 0.000 0.931 144 Q CB 0.255 28.991 28.738 -0.003 0.000 1.086 144 Q HN 0.192 nan 8.270 nan 0.000 0.528 145 A N 1.008 123.733 122.820 -0.159 0.000 2.001 145 A HA -0.269 4.051 4.320 0.000 0.000 0.224 145 A C 1.258 178.547 177.584 -0.492 0.000 1.203 145 A CA 1.966 53.747 52.037 -0.427 0.000 0.667 145 A CB -0.591 17.949 19.000 -0.766 0.000 0.823 145 A HN 0.520 nan 8.150 nan 0.000 0.473 146 Y N -2.062 118.336 120.300 0.164 0.000 2.678 146 Y HA 0.094 4.644 4.550 0.000 0.000 0.274 146 Y C 2.455 178.483 175.900 0.213 0.000 1.114 146 Y CA 0.291 58.516 58.100 0.208 0.000 1.274 146 Y CB -0.425 38.103 38.460 0.113 0.000 1.438 146 Y HN 0.078 nan 8.280 nan 0.000 0.493 147 V N 0.065 120.149 119.914 0.283 0.000 2.277 147 V HA -0.347 3.773 4.120 0.000 0.000 0.255 147 V C 2.214 178.403 176.094 0.157 0.000 1.074 147 V CA 2.165 64.577 62.300 0.186 0.000 1.058 147 V CB -2.055 29.844 31.823 0.127 0.000 0.656 147 V HN 0.408 nan 8.190 nan 0.000 0.449 148 V N -0.113 119.858 119.914 0.095 0.000 2.380 148 V HA -0.346 3.774 4.120 0.000 0.000 0.251 148 V C 2.326 178.430 176.094 0.015 0.000 1.063 148 V CA 2.763 65.072 62.300 0.016 0.000 1.055 148 V CB -1.715 30.016 31.823 -0.154 0.000 0.657 148 V HN 0.661 nan 8.190 nan 0.000 0.455 149 H N 0.339 119.538 119.070 0.216 0.000 2.512 149 H HA 0.244 4.800 4.556 0.000 0.000 0.279 149 H C 1.351 176.798 175.328 0.199 0.000 0.999 149 H CA 0.535 56.748 56.048 0.275 0.000 1.283 149 H CB -0.122 29.813 29.762 0.288 0.000 1.421 149 H HN 0.602 nan 8.280 nan 0.000 0.554 150 E N 1.051 121.411 120.200 0.267 0.000 2.918 150 E HA -0.078 4.272 4.350 0.000 0.000 0.232 150 E C 0.733 177.401 176.600 0.113 0.000 1.073 150 E CA 0.658 57.161 56.400 0.172 0.000 0.949 150 E CB -0.528 29.257 29.700 0.142 0.000 0.937 150 E HN 0.699 nan 8.360 nan 0.000 0.536 151 G N 2.657 111.506 108.800 0.082 0.000 2.195 151 G HA2 -0.270 3.691 3.960 0.000 0.000 0.246 151 G HA3 -0.270 3.691 3.960 0.000 0.000 0.246 151 G C 0.202 175.085 174.900 -0.028 0.000 0.984 151 G CA 0.026 45.141 45.100 0.024 0.000 0.633 151 G HN 0.517 nan 8.290 nan 0.000 0.525 152 V N 1.447 121.341 119.914 -0.034 0.000 2.530 152 V HA 0.437 4.557 4.120 0.000 0.000 0.282 152 V C 0.446 176.272 176.094 -0.447 0.000 1.048 152 V CA -0.248 61.928 62.300 -0.207 0.000 0.997 152 V CB 1.496 33.219 31.823 -0.166 0.000 0.987 152 V HN 0.389 nan 8.190 nan 0.000 0.477 153 E N 4.094 124.020 120.200 -0.456 0.000 2.156 153 E HA 0.477 4.828 4.350 0.000 0.000 0.279 153 E C -1.431 174.906 176.600 -0.438 0.000 0.965 153 E CA -0.297 55.880 56.400 -0.372 0.000 0.789 153 E CB 1.295 30.840 29.700 -0.257 0.000 1.098 153 E HN 0.626 nan 8.360 nan 0.000 0.397 154 Y N 0.696 121.031 120.300 0.059 0.000 2.631 154 Y HA 0.219 4.769 4.550 0.000 0.000 0.328 154 Y C 1.034 176.999 175.900 0.110 0.000 1.118 154 Y CA -0.792 57.385 58.100 0.129 0.000 1.206 154 Y CB 1.147 39.677 38.460 0.117 0.000 1.337 154 Y HN 0.449 nan 8.280 nan 0.000 0.515 155 D N -0.253 120.349 120.400 0.337 0.000 2.423 155 D HA 0.183 4.823 4.640 0.000 0.000 0.212 155 D C -0.774 175.572 176.300 0.077 0.000 1.060 155 D CA 0.842 54.967 54.000 0.209 0.000 0.872 155 D CB 1.143 42.087 40.800 0.241 0.000 1.012 155 D HN 0.133 nan 8.370 nan 0.000 0.503 156 V N 0.994 120.927 119.914 0.033 0.000 2.891 156 V HA 0.275 4.395 4.120 0.000 0.000 0.304 156 V C -0.733 175.284 176.094 -0.128 0.000 1.171 156 V CA -0.876 61.329 62.300 -0.159 0.000 0.943 156 V CB 3.119 34.690 31.823 -0.419 0.000 1.037 156 V HN -0.173 nan 8.190 nan 0.000 0.427 157 E N 2.099 122.220 120.200 -0.131 0.000 2.256 157 E HA 0.813 5.163 4.350 0.000 0.000 0.267 157 E C -1.341 175.169 176.600 -0.149 0.000 0.892 157 E CA -0.820 55.469 56.400 -0.186 0.000 0.775 157 E CB 2.936 32.566 29.700 -0.116 0.000 1.207 157 E HN 0.667 nan 8.360 nan 0.000 0.420 158 V N -0.859 118.954 119.914 -0.169 0.000 2.808 158 V HA 0.508 4.628 4.120 0.000 0.000 0.308 158 V C -1.079 174.947 176.094 -0.115 0.000 1.099 158 V CA -0.962 61.268 62.300 -0.117 0.000 0.920 158 V CB 2.125 33.879 31.823 -0.116 0.000 1.014 158 V HN 0.628 nan 8.190 nan 0.000 0.425 159 D N 3.227 123.583 120.400 -0.073 0.000 2.453 159 D HA 0.314 4.954 4.640 0.000 0.000 0.238 159 D C 1.120 177.392 176.300 -0.046 0.000 1.088 159 D CA 0.324 54.288 54.000 -0.060 0.000 0.854 159 D CB 2.250 43.037 40.800 -0.020 0.000 1.076 159 D HN 0.973 nan 8.370 nan 0.000 0.533 160 T N 0.137 114.648 114.554 -0.072 0.000 3.215 160 T HA -0.032 4.318 4.350 0.000 0.000 0.254 160 T C 1.427 176.070 174.700 -0.095 0.000 1.149 160 T CA 0.415 62.467 62.100 -0.079 0.000 1.042 160 T CB -0.086 68.727 68.868 -0.092 0.000 0.966 160 T HN 0.204 nan 8.240 nan 0.000 0.534 161 T N 1.514 116.011 114.554 -0.095 0.000 2.746 161 T HA -0.086 4.264 4.350 0.000 0.000 0.267 161 T C 0.981 175.443 174.700 -0.398 0.000 1.039 161 T CA 1.649 63.616 62.100 -0.222 0.000 1.142 161 T CB -0.273 68.496 68.868 -0.166 0.000 0.866 161 T HN 0.731 nan 8.240 nan 0.000 0.444 162 H N -0.655 118.396 119.070 -0.031 0.000 3.078 162 H HA 0.368 4.924 4.556 -0.000 0.000 0.263 162 H C -0.218 175.092 175.328 -0.031 0.000 1.177 162 H CA -0.292 55.740 56.048 -0.025 0.000 1.128 162 H CB 0.645 30.398 29.762 -0.015 0.000 1.623 162 H HN -0.085 nan 8.280 nan 0.000 0.592 163 K N 1.609 122.030 120.400 0.036 0.000 2.292 163 K HA 0.230 4.550 4.320 0.000 0.000 0.257 163 K C 0.044 176.608 176.600 -0.061 0.000 0.940 163 K CA -0.531 55.753 56.287 -0.005 0.000 0.811 163 K CB 2.335 34.829 32.500 -0.009 0.000 1.120 163 K HN 0.175 nan 8.250 nan 0.000 0.428 164 E N 0.802 120.951 120.200 -0.085 0.000 2.409 164 E HA 0.048 4.398 4.350 0.000 0.000 0.257 164 E C 0.823 177.312 176.600 -0.185 0.000 1.150 164 E CA 0.152 56.472 56.400 -0.133 0.000 0.942 164 E CB 0.705 30.312 29.700 -0.155 0.000 0.979 164 E HN 0.429 nan 8.360 nan 0.000 0.447 165 S N 0.893 116.477 115.700 -0.194 0.000 2.348 165 S HA -0.189 4.281 4.470 0.000 0.000 0.221 165 S C 1.909 176.312 174.600 -0.328 0.000 1.033 165 S CA 0.931 59.003 58.200 -0.213 0.000 1.010 165 S CB -0.227 62.869 63.200 -0.174 0.000 0.891 165 S HN 0.536 nan 8.310 nan 0.000 0.442 166 I N 2.301 122.613 120.570 -0.430 0.000 2.236 166 I HA -0.256 3.914 4.170 0.000 0.000 0.249 166 I C 2.042 177.444 176.117 -1.191 0.000 1.102 166 I CA 1.576 62.426 61.300 -0.749 0.000 1.365 166 I CB -0.405 37.147 38.000 -0.747 0.000 1.051 166 I HN 0.321 nan 8.210 nan 0.000 0.420 167 E N -0.492 119.218 120.200 -0.816 0.000 2.015 167 E HA -0.225 4.125 4.350 0.000 0.000 0.191 167 E C 2.345 178.821 176.600 -0.206 0.000 0.991 167 E CA 1.822 57.928 56.400 -0.490 0.000 0.802 167 E CB -0.523 29.066 29.700 -0.185 0.000 0.759 167 E HN 0.552 nan 8.360 nan 0.000 0.447 168 C N 1.278 120.467 119.300 -0.184 0.000 2.403 168 C HA -0.182 4.278 4.460 0.000 0.000 0.277 168 C C 2.957 177.884 174.990 -0.106 0.000 1.248 168 C CA 0.829 59.779 59.018 -0.113 0.000 1.762 168 C CB -1.213 26.450 27.740 -0.127 0.000 2.014 168 C HN 0.522 nan 8.230 nan 0.000 0.486 169 A N 0.133 122.838 122.820 -0.191 0.000 1.865 169 A HA -0.203 4.117 4.320 0.000 0.000 0.217 169 A C 1.995 179.589 177.584 0.017 0.000 1.191 169 A CA 1.695 53.642 52.037 -0.150 0.000 0.623 169 A CB -0.825 18.028 19.000 -0.245 0.000 0.826 169 A HN 0.712 nan 8.150 nan 0.000 0.444 170 W N -0.432 120.841 121.300 -0.044 0.000 2.338 170 W HA -0.136 4.523 4.660 -0.000 0.000 0.304 170 W C 2.842 179.359 176.519 -0.003 0.000 1.212 170 W CA 0.999 58.328 57.345 -0.026 0.000 1.264 170 W CB -1.382 28.068 29.460 -0.017 0.000 1.142 170 W HN 0.474 nan 8.180 nan 0.000 0.512 171 A N 0.015 122.976 122.820 0.235 0.000 1.933 171 A HA -0.154 4.166 4.320 0.000 0.000 0.218 171 A C 2.082 179.764 177.584 0.164 0.000 1.175 171 A CA 1.826 53.967 52.037 0.174 0.000 0.628 171 A CB -0.880 18.179 19.000 0.099 0.000 0.814 171 A HN 0.234 nan 8.150 nan 0.000 0.444 172 I N -0.503 120.101 120.570 0.056 0.000 2.193 172 I HA -0.211 3.959 4.170 0.000 0.000 0.240 172 I C 2.992 179.137 176.117 0.047 0.000 1.084 172 I CA 0.914 62.206 61.300 -0.014 0.000 1.365 172 I CB -0.439 37.500 38.000 -0.102 0.000 1.064 172 I HN 0.338 nan 8.210 nan 0.000 0.410 173 A N 1.006 123.845 122.820 0.031 0.000 1.948 173 A HA -0.254 4.066 4.320 0.000 0.000 0.220 173 A C 2.460 180.081 177.584 0.062 0.000 1.177 173 A CA 2.012 54.053 52.037 0.008 0.000 0.636 173 A CB -0.870 18.157 19.000 0.045 0.000 0.815 173 A HN 0.469 nan 8.150 nan 0.000 0.449 174 A N -1.543 121.350 122.820 0.122 0.000 2.178 174 A HA -0.108 4.212 4.320 0.000 0.000 0.218 174 A C 1.634 179.215 177.584 -0.004 0.000 1.157 174 A CA 1.779 53.855 52.037 0.064 0.000 0.689 174 A CB -0.679 18.357 19.000 0.059 0.000 0.787 174 A HN 0.691 nan 8.150 nan 0.000 0.465 175 H N -2.018 117.054 119.070 0.003 0.000 2.652 175 H HA 0.303 4.859 4.556 0.000 0.000 0.274 175 H C -0.150 175.186 175.328 0.015 0.000 1.021 175 H CA -0.140 55.917 56.048 0.015 0.000 1.187 175 H CB 0.322 30.096 29.762 0.021 0.000 1.505 175 H HN 0.163 nan 8.280 nan 0.000 0.530 176 V N 2.424 122.398 119.914 0.100 0.000 2.427 176 V HA 0.060 4.180 4.120 0.000 0.000 0.268 176 V C 0.132 176.287 176.094 0.101 0.000 1.046 176 V CA -0.501 61.845 62.300 0.076 0.000 0.970 176 V CB 0.907 32.724 31.823 -0.009 0.000 1.001 176 V HN 0.027 nan 8.190 nan 0.000 0.476 177 V N 9.441 129.425 119.914 0.117 0.000 2.488 177 V HA 0.252 4.372 4.120 0.000 0.000 0.277 177 V C -1.363 174.805 176.094 0.124 0.000 1.046 177 V CA -1.172 61.187 62.300 0.098 0.000 0.986 177 V CB 1.148 33.022 31.823 0.084 0.000 0.989 177 V HN 0.747 nan 8.190 nan 0.000 0.475 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.160 63.100 0.101 0.000 0.800 178 P CB 0.000 31.747 31.700 0.079 0.000 0.726