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 2zl0_1_G DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.272 176.300 -0.047 0.000 2.045 20 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 20 D CB 0.000 40.817 40.800 0.028 0.000 0.688 21 I N 3.587 124.077 120.570 -0.133 0.000 2.530 21 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 21 I C 0.763 176.701 176.117 -0.298 0.000 1.179 21 I CA 1.682 62.831 61.300 -0.252 0.000 1.440 21 I CB -0.222 37.541 38.000 -0.394 0.000 1.087 21 I HN 0.519 nan 8.210 nan 0.000 0.440 22 Y N -0.869 119.417 120.300 -0.025 0.000 2.448 22 Y HA 0.085 4.635 4.550 -0.000 0.000 0.289 22 Y C 2.623 178.509 175.900 -0.022 0.000 1.114 22 Y CA 0.881 58.966 58.100 -0.026 0.000 1.235 22 Y CB -0.562 37.885 38.460 -0.022 0.000 1.045 22 Y HN 0.057 nan 8.280 nan 0.000 0.554 23 S N -0.552 115.208 115.700 0.100 0.000 2.496 23 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 23 S C 2.036 176.655 174.600 0.031 0.000 0.996 23 S CA 0.257 58.483 58.200 0.044 0.000 0.927 23 S CB 0.043 63.248 63.200 0.009 0.000 0.774 23 S HN 0.232 nan 8.310 nan 0.000 0.524 24 R N 0.827 121.333 120.500 0.010 0.000 2.200 24 R HA 0.202 4.542 4.340 -0.000 0.000 0.208 24 R C 1.582 177.888 176.300 0.009 0.000 1.033 24 R CA 0.527 56.627 56.100 0.000 0.000 1.000 24 R CB -0.484 29.797 30.300 -0.031 0.000 0.906 24 R HN 0.312 nan 8.270 nan 0.000 0.462 25 L N 0.466 121.697 121.223 0.013 0.000 2.209 25 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 25 L C 2.077 178.983 176.870 0.061 0.000 1.094 25 L CA 0.884 55.735 54.840 0.018 0.000 0.790 25 L CB -0.693 41.371 42.059 0.009 0.000 0.932 25 L HN 0.103 nan 8.230 nan 0.000 0.447 26 L N -0.428 120.849 121.223 0.090 0.000 2.275 26 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 26 L C 2.423 179.388 176.870 0.158 0.000 1.119 26 L CA 1.546 56.465 54.840 0.133 0.000 0.790 26 L CB -0.669 41.465 42.059 0.125 0.000 0.919 26 L HN 0.234 nan 8.230 nan 0.000 0.443 27 K N -0.691 119.779 120.400 0.116 0.000 2.057 27 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 27 K C 1.191 177.841 176.600 0.084 0.000 1.049 27 K CA 1.650 58.002 56.287 0.110 0.000 0.931 27 K CB -0.059 32.484 32.500 0.070 0.000 0.714 27 K HN 0.363 nan 8.250 nan 0.000 0.440 28 D N 0.645 121.083 120.400 0.065 0.000 2.363 28 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 28 D C -0.318 176.024 176.300 0.070 0.000 1.020 28 D CA 0.388 54.420 54.000 0.054 0.000 0.892 28 D CB 0.239 41.062 40.800 0.039 0.000 0.900 28 D HN 0.221 nan 8.370 nan 0.000 0.531 29 R N -0.122 120.433 120.500 0.091 0.000 3.249 29 R HA -0.116 4.224 4.340 -0.000 0.000 0.273 29 R C -0.530 175.845 176.300 0.125 0.000 1.106 29 R CA 0.258 56.421 56.100 0.104 0.000 0.736 29 R CB -2.380 27.966 30.300 0.076 0.000 1.308 29 R HN 0.233 nan 8.270 nan 0.000 0.409 30 I N 1.186 121.828 120.570 0.120 0.000 2.410 30 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 30 I C 0.394 176.585 176.117 0.125 0.000 1.009 30 I CA -1.027 60.350 61.300 0.128 0.000 1.111 30 I CB 2.086 40.103 38.000 0.028 0.000 1.262 30 I HN -0.172 nan 8.210 nan 0.000 0.443 31 V N 7.314 127.330 119.914 0.170 0.000 2.547 31 V HA 0.479 4.599 4.120 -0.000 0.000 0.299 31 V C -0.017 176.173 176.094 0.160 0.000 1.040 31 V CA -0.598 61.788 62.300 0.143 0.000 0.913 31 V CB 2.179 34.083 31.823 0.136 0.000 0.992 31 V HN 0.474 nan 8.190 nan 0.000 0.449 32 L N 4.894 126.173 121.223 0.094 0.000 2.333 32 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 32 L C -0.906 175.984 176.870 0.033 0.000 1.004 32 L CA -0.605 54.285 54.840 0.083 0.000 0.820 32 L CB 1.802 43.885 42.059 0.039 0.000 1.247 32 L HN 0.480 nan 8.230 nan 0.000 0.416 33 L N 3.467 124.732 121.223 0.071 0.000 2.337 33 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 33 L C -0.539 176.351 176.870 0.035 0.000 1.018 33 L CA 0.275 55.138 54.840 0.039 0.000 0.876 33 L CB 1.158 43.253 42.059 0.059 0.000 1.236 33 L HN 0.502 nan 8.230 nan 0.000 0.436 34 S N 2.850 118.550 115.700 -0.001 0.000 2.537 34 S HA 0.954 5.424 4.470 -0.000 0.000 0.301 34 S C 0.201 174.801 174.600 0.000 0.000 1.092 34 S CA -0.254 57.950 58.200 0.007 0.000 1.048 34 S CB 1.538 64.734 63.200 -0.007 0.000 1.053 34 S HN 1.247 nan 8.310 nan 0.000 0.501 35 G N 1.894 110.701 108.800 0.012 0.000 2.796 35 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.226 35 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.226 35 G C -0.669 174.237 174.900 0.009 0.000 1.381 35 G CA -0.765 44.341 45.100 0.009 0.000 0.867 35 G HN 0.754 nan 8.290 nan 0.000 0.552 36 E N -0.763 119.442 120.200 0.008 0.000 2.459 36 E HA 0.161 4.511 4.350 -0.000 0.000 0.264 36 E C 0.458 177.063 176.600 0.009 0.000 1.055 36 E CA 0.590 56.995 56.400 0.009 0.000 0.957 36 E CB 0.523 30.229 29.700 0.010 0.000 0.952 36 E HN 0.408 nan 8.360 nan 0.000 0.448 37 I N 3.164 123.741 120.570 0.011 0.000 2.354 37 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 37 I C -0.077 176.047 176.117 0.011 0.000 0.989 37 I CA -0.632 60.676 61.300 0.014 0.000 1.188 37 I CB 0.980 38.993 38.000 0.021 0.000 1.342 37 I HN 0.503 nan 8.210 nan 0.000 0.457 38 N N 2.894 121.600 118.700 0.009 0.000 2.902 38 N HA 0.296 5.036 4.740 -0.000 0.000 0.268 38 N C -0.083 175.432 175.510 0.008 0.000 1.450 38 N CA -0.796 52.258 53.050 0.007 0.000 0.819 38 N CB 0.510 38.999 38.487 0.004 0.000 1.540 38 N HN 0.228 nan 8.380 nan 0.000 0.545 39 D N -0.321 120.082 120.400 0.006 0.000 2.133 39 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 39 D C 1.495 177.799 176.300 0.007 0.000 0.997 39 D CA 1.764 55.768 54.000 0.007 0.000 0.840 39 D CB -0.366 40.436 40.800 0.004 0.000 0.947 39 D HN 0.528 nan 8.370 nan 0.000 0.452 40 S N -0.146 115.556 115.700 0.003 0.000 2.353 40 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 40 S C 2.182 176.782 174.600 -0.000 0.000 1.035 40 S CA 1.374 59.575 58.200 0.001 0.000 1.025 40 S CB -0.397 62.802 63.200 -0.003 0.000 0.902 40 S HN 0.074 nan 8.310 nan 0.000 0.440 41 V N 2.254 122.168 119.914 -0.001 0.000 2.343 41 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 41 V C 2.897 178.996 176.094 0.009 0.000 1.051 41 V CA 1.819 64.117 62.300 -0.003 0.000 1.036 41 V CB -1.422 30.399 31.823 -0.003 0.000 0.654 41 V HN 0.640 nan 8.190 nan 0.000 0.451 42 A N -0.675 122.156 122.820 0.017 0.000 1.898 42 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 42 A C 2.559 180.161 177.584 0.031 0.000 1.181 42 A CA 2.068 54.123 52.037 0.030 0.000 0.620 42 A CB -0.852 18.167 19.000 0.033 0.000 0.819 42 A HN 0.480 nan 8.150 nan 0.000 0.442 43 S N -0.440 115.273 115.700 0.022 0.000 2.374 43 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 43 S C 2.338 176.953 174.600 0.025 0.000 1.037 43 S CA 2.175 60.389 58.200 0.023 0.000 1.024 43 S CB -0.471 62.737 63.200 0.014 0.000 0.861 43 S HN 0.681 nan 8.310 nan 0.000 0.456 44 S N 0.533 116.242 115.700 0.015 0.000 2.355 44 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 44 S C 1.879 176.494 174.600 0.025 0.000 1.031 44 S CA 1.218 59.423 58.200 0.009 0.000 0.993 44 S CB -0.501 62.692 63.200 -0.011 0.000 0.859 44 S HN 0.512 nan 8.310 nan 0.000 0.453 45 I N 1.737 122.326 120.570 0.032 0.000 2.127 45 I HA -0.114 4.056 4.170 -0.000 0.000 0.241 45 I C 2.520 178.681 176.117 0.073 0.000 1.075 45 I CA 1.060 62.392 61.300 0.053 0.000 1.334 45 I CB -1.735 36.300 38.000 0.058 0.000 1.040 45 I HN 0.201 nan 8.210 nan 0.000 0.405 46 V N 1.469 121.426 119.914 0.071 0.000 2.252 46 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 46 V C 2.869 179.022 176.094 0.098 0.000 1.056 46 V CA 2.127 64.479 62.300 0.087 0.000 1.022 46 V CB -1.200 30.668 31.823 0.074 0.000 0.641 46 V HN 0.505 nan 8.190 nan 0.000 0.445 47 A N -0.675 122.193 122.820 0.080 0.000 1.869 47 A HA -0.365 3.955 4.320 -0.000 0.000 0.218 47 A C 2.135 179.798 177.584 0.132 0.000 1.203 47 A CA 2.458 54.548 52.037 0.088 0.000 0.638 47 A CB -0.699 18.330 19.000 0.048 0.000 0.831 47 A HN 0.672 nan 8.150 nan 0.000 0.450 48 Q N -0.535 119.334 119.800 0.115 0.000 2.135 48 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 48 Q C 2.131 178.266 176.000 0.225 0.000 0.981 48 Q CA 1.495 57.403 55.803 0.176 0.000 0.856 48 Q CB -0.408 28.402 28.738 0.120 0.000 0.902 48 Q HN 0.708 nan 8.270 nan 0.000 0.425 49 L N 0.189 121.505 121.223 0.155 0.000 2.027 49 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 49 L C 2.345 179.282 176.870 0.112 0.000 1.074 49 L CA 0.975 55.890 54.840 0.125 0.000 0.745 49 L CB -0.416 41.709 42.059 0.110 0.000 0.898 49 L HN 0.261 nan 8.230 nan 0.000 0.433 50 L N -1.084 120.218 121.223 0.131 0.000 2.046 50 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 50 L C 2.593 179.531 176.870 0.112 0.000 1.077 50 L CA 1.305 56.211 54.840 0.110 0.000 0.747 50 L CB -0.526 41.611 42.059 0.131 0.000 0.896 50 L HN 0.234 nan 8.230 nan 0.000 0.432 51 F N 0.556 120.522 119.950 0.028 0.000 2.186 51 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 51 F C 2.105 177.915 175.800 0.018 0.000 1.090 51 F CA 1.411 59.425 58.000 0.022 0.000 1.307 51 F CB -0.162 38.853 39.000 0.025 0.000 1.019 51 F HN -0.121 nan 8.300 nan 0.000 0.489 52 L N 0.258 121.393 121.223 -0.146 0.000 2.109 52 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 52 L C 2.527 179.266 176.870 -0.219 0.000 1.086 52 L CA 1.699 56.381 54.840 -0.263 0.000 0.760 52 L CB -0.840 41.212 42.059 -0.011 0.000 0.910 52 L HN 0.248 nan 8.230 nan 0.000 0.437 53 E N 0.478 120.604 120.200 -0.123 0.000 2.265 53 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 53 E C 2.062 178.576 176.600 -0.143 0.000 0.996 53 E CA 0.974 57.306 56.400 -0.113 0.000 0.832 53 E CB 0.170 29.814 29.700 -0.094 0.000 0.756 53 E HN 0.479 nan 8.360 nan 0.000 0.491 54 A N 0.930 123.638 122.820 -0.186 0.000 1.855 54 A HA -0.113 4.207 4.320 -0.000 0.000 0.213 54 A C 1.995 179.435 177.584 -0.239 0.000 1.195 54 A CA 1.213 53.143 52.037 -0.179 0.000 0.610 54 A CB -0.389 18.527 19.000 -0.139 0.000 0.837 54 A HN 0.187 nan 8.150 nan 0.000 0.444 55 E N -0.107 119.835 120.200 -0.430 0.000 2.333 55 E HA -0.079 4.270 4.350 -0.000 0.000 0.198 55 E C -0.622 175.851 176.600 -0.212 0.000 1.007 55 E CA 0.945 57.114 56.400 -0.385 0.000 0.845 55 E CB 0.083 29.393 29.700 -0.651 0.000 0.766 55 E HN 0.462 nan 8.360 nan 0.000 0.507 56 D N -2.200 118.093 120.400 -0.179 0.000 2.104 56 D HA -0.018 4.622 4.640 -0.000 0.000 0.144 56 D C -2.575 173.668 176.300 -0.095 0.000 1.137 56 D CA -0.585 53.349 54.000 -0.110 0.000 1.014 56 D CB 0.927 41.675 40.800 -0.087 0.000 2.540 56 D HN -0.114 nan 8.370 nan 0.000 0.548 57 P HA 0.104 nan 4.420 nan 0.000 0.253 57 P C 0.537 177.804 177.300 -0.055 0.000 1.260 57 P CA 0.344 63.400 63.100 -0.075 0.000 0.800 57 P CB 0.849 32.503 31.700 -0.078 0.000 1.162 58 E N -0.232 119.941 120.200 -0.045 0.000 2.288 58 E HA 0.095 4.445 4.350 -0.000 0.000 0.200 58 E C 0.656 177.244 176.600 -0.019 0.000 0.880 58 E CA 0.353 56.735 56.400 -0.030 0.000 0.971 58 E CB -0.077 29.607 29.700 -0.026 0.000 0.954 58 E HN 0.199 nan 8.360 nan 0.000 0.489 59 K N 2.449 122.838 120.400 -0.019 0.000 2.469 59 K HA 0.030 4.350 4.320 -0.000 0.000 0.274 59 K C -0.060 176.544 176.600 0.006 0.000 0.983 59 K CA 0.202 56.487 56.287 -0.004 0.000 0.974 59 K CB 0.135 32.633 32.500 -0.005 0.000 0.913 59 K HN -0.015 nan 8.250 nan 0.000 0.493 60 D N 1.122 121.536 120.400 0.023 0.000 2.344 60 D HA 0.271 4.911 4.640 -0.000 0.000 0.244 60 D C 0.260 176.591 176.300 0.052 0.000 1.134 60 D CA -0.058 53.964 54.000 0.036 0.000 0.930 60 D CB 0.624 41.455 40.800 0.052 0.000 1.175 60 D HN 0.254 nan 8.370 nan 0.000 0.437 61 I N 0.036 120.643 120.570 0.062 0.000 2.474 61 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 61 I C 0.556 176.741 176.117 0.114 0.000 1.005 61 I CA -0.876 60.476 61.300 0.087 0.000 1.113 61 I CB 2.187 40.233 38.000 0.077 0.000 1.289 61 I HN 0.252 nan 8.210 nan 0.000 0.436 62 G N 6.109 115.010 108.800 0.169 0.000 2.468 62 G HA2 0.521 4.481 3.960 -0.000 0.000 0.320 62 G HA3 0.521 4.481 3.960 -0.000 0.000 0.320 62 G C -1.143 173.925 174.900 0.280 0.000 1.137 62 G CA -0.340 44.891 45.100 0.219 0.000 0.984 62 G HN 0.375 nan 8.290 nan 0.000 0.462 63 L N 3.642 124.956 121.223 0.153 0.000 2.259 63 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 63 L C -1.042 175.901 176.870 0.122 0.000 1.051 63 L CA -1.186 53.757 54.840 0.171 0.000 0.824 63 L CB -0.105 42.014 42.059 0.099 0.000 1.206 63 L HN 0.440 nan 8.230 nan 0.000 0.429 64 Y N 5.701 126.046 120.300 0.074 0.000 2.336 64 Y HA 0.469 5.019 4.550 -0.000 0.000 0.335 64 Y C 0.184 176.118 175.900 0.056 0.000 1.046 64 Y CA -0.363 57.780 58.100 0.072 0.000 1.198 64 Y CB 0.749 39.255 38.460 0.078 0.000 1.182 64 Y HN 0.404 nan 8.280 nan 0.000 0.502 65 I N 4.024 124.674 120.570 0.133 0.000 2.406 65 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 65 I C -0.354 175.813 176.117 0.082 0.000 0.999 65 I CA -0.641 60.714 61.300 0.091 0.000 1.124 65 I CB 1.415 39.444 38.000 0.048 0.000 1.289 65 I HN 0.536 nan 8.210 nan 0.000 0.441 66 N N 4.584 123.329 118.700 0.075 0.000 2.690 66 N HA 0.296 5.036 4.740 -0.000 0.000 0.255 66 N C -1.679 173.857 175.510 0.042 0.000 1.195 66 N CA -0.002 53.085 53.050 0.062 0.000 0.790 66 N CB 1.507 40.038 38.487 0.073 0.000 1.216 66 N HN 0.604 nan 8.380 nan 0.000 0.528 67 S N 2.522 118.240 115.700 0.030 0.000 2.536 67 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 67 S C -2.458 172.145 174.600 0.005 0.000 1.134 67 S CA -1.060 57.151 58.200 0.019 0.000 0.897 67 S CB 1.819 65.032 63.200 0.021 0.000 1.094 67 S HN 0.294 nan 8.310 nan 0.000 0.473 68 P HA 0.305 nan 4.420 nan 0.000 0.255 68 P C 0.862 178.145 177.300 -0.029 0.000 1.248 68 P CA 0.756 63.850 63.100 -0.010 0.000 0.807 68 P CB -0.138 31.568 31.700 0.011 0.000 1.150 69 G N -0.874 107.916 108.800 -0.015 0.000 2.512 69 G HA2 0.244 4.204 3.960 -0.000 0.000 0.210 69 G HA3 0.244 4.204 3.960 -0.000 0.000 0.210 69 G C -0.206 174.698 174.900 0.006 0.000 1.295 69 G CA -0.384 44.709 45.100 -0.012 0.000 0.934 69 G HN 0.615 nan 8.290 nan 0.000 0.554 70 G N -2.835 105.972 108.800 0.012 0.000 2.404 70 G HA2 0.550 4.510 3.960 -0.000 0.000 0.253 70 G HA3 0.550 4.510 3.960 -0.000 0.000 0.253 70 G C -0.374 174.532 174.900 0.009 0.000 1.253 70 G CA 0.613 45.721 45.100 0.014 0.000 0.917 70 G HN 1.879 nan 8.290 nan 0.000 0.480 71 V N 1.975 121.891 119.914 0.005 0.000 2.644 71 V HA 0.067 4.187 4.120 -0.000 0.000 0.305 71 V C 2.002 178.088 176.094 -0.014 0.000 1.053 71 V CA 0.692 62.990 62.300 -0.003 0.000 1.186 71 V CB 0.496 32.318 31.823 -0.001 0.000 0.895 71 V HN 0.586 nan 8.190 nan 0.000 0.490 72 I N 3.995 124.547 120.570 -0.030 0.000 2.076 72 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 72 I C 2.677 178.765 176.117 -0.048 0.000 1.059 72 I CA 2.150 63.414 61.300 -0.061 0.000 1.317 72 I CB -0.569 37.386 38.000 -0.076 0.000 1.037 72 I HN 0.954 nan 8.210 nan 0.000 0.398 73 T N -1.966 112.572 114.554 -0.028 0.000 2.803 73 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 73 T C 1.925 176.631 174.700 0.010 0.000 1.052 73 T CA 1.706 63.801 62.100 -0.009 0.000 1.136 73 T CB -0.584 68.279 68.868 -0.008 0.000 0.864 73 T HN 0.235 nan 8.240 nan 0.000 0.467 74 S N 1.482 117.188 115.700 0.009 0.000 2.368 74 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 74 S C 2.426 177.052 174.600 0.044 0.000 1.030 74 S CA 1.127 59.341 58.200 0.022 0.000 0.999 74 S CB -1.099 62.111 63.200 0.016 0.000 0.844 74 S HN 0.787 nan 8.310 nan 0.000 0.459 75 G N 1.606 110.430 108.800 0.040 0.000 2.402 75 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 75 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 75 G C 1.287 176.277 174.900 0.150 0.000 1.162 75 G CA 0.377 45.525 45.100 0.079 0.000 0.777 75 G HN 0.435 nan 8.290 nan 0.000 0.539 76 L N 1.801 123.096 121.223 0.119 0.000 2.265 76 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 76 L C 3.172 180.161 176.870 0.199 0.000 1.117 76 L CA 1.351 56.334 54.840 0.238 0.000 0.782 76 L CB -0.319 41.827 42.059 0.144 0.000 0.914 76 L HN 0.450 nan 8.230 nan 0.000 0.441 77 S N -0.537 115.229 115.700 0.110 0.000 2.436 77 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 77 S C 1.803 176.454 174.600 0.085 0.000 1.014 77 S CA 0.464 58.702 58.200 0.062 0.000 0.950 77 S CB -0.283 62.938 63.200 0.035 0.000 0.784 77 S HN 0.396 nan 8.310 nan 0.000 0.504 78 I N 0.169 120.819 120.570 0.134 0.000 2.400 78 I HA -0.016 4.154 4.170 -0.000 0.000 0.248 78 I C 2.517 178.752 176.117 0.197 0.000 1.109 78 I CA 1.128 62.514 61.300 0.143 0.000 1.425 78 I CB -0.467 37.615 38.000 0.136 0.000 1.094 78 I HN 0.307 nan 8.210 nan 0.000 0.425 79 Y N 2.311 122.675 120.300 0.107 0.000 2.128 79 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 79 Y C 1.970 177.923 175.900 0.089 0.000 1.154 79 Y CA 1.692 59.859 58.100 0.111 0.000 1.149 79 Y CB -0.664 37.921 38.460 0.208 0.000 0.976 79 Y HN 0.150 nan 8.280 nan 0.000 0.505 80 D N -0.529 119.772 120.400 -0.165 0.000 2.117 80 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 80 D C 2.173 178.438 176.300 -0.059 0.000 0.982 80 D CA 2.037 55.865 54.000 -0.287 0.000 0.828 80 D CB -0.406 40.258 40.800 -0.227 0.000 0.967 80 D HN 0.416 nan 8.370 nan 0.000 0.464 81 T N 0.434 115.009 114.554 0.035 0.000 2.746 81 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 81 T C 2.082 176.874 174.700 0.155 0.000 1.039 81 T CA 0.848 63.039 62.100 0.152 0.000 1.142 81 T CB -0.156 68.792 68.868 0.133 0.000 0.866 81 T HN 0.136 nan 8.240 nan 0.000 0.444 82 M N 1.337 121.002 119.600 0.107 0.000 2.082 82 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 82 M C 1.728 178.071 176.300 0.070 0.000 1.069 82 M CA 1.410 56.767 55.300 0.094 0.000 1.102 82 M CB -0.293 32.376 32.600 0.116 0.000 1.336 82 M HN 0.120 nan 8.290 nan 0.000 0.404 83 N N -0.897 117.831 118.700 0.046 0.000 2.336 83 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 83 N C 1.189 176.754 175.510 0.091 0.000 1.113 83 N CA 0.510 53.577 53.050 0.030 0.000 0.858 83 N CB 0.000 38.463 38.487 -0.040 0.000 0.970 83 N HN 0.257 nan 8.380 nan 0.000 0.471 84 F N 2.417 122.332 119.950 -0.059 0.000 2.219 84 F HA 0.200 4.727 4.527 -0.000 0.000 0.294 84 F C 1.056 176.840 175.800 -0.026 0.000 1.086 84 F CA -0.090 57.883 58.000 -0.046 0.000 1.330 84 F CB -0.214 38.761 39.000 -0.042 0.000 1.047 84 F HN -0.158 nan 8.300 nan 0.000 0.495 85 I N -1.188 119.305 120.570 -0.129 0.000 3.156 85 I HA 0.277 4.447 4.170 -0.000 0.000 0.306 85 I C 1.432 177.465 176.117 -0.141 0.000 1.048 85 I CA -0.701 60.454 61.300 -0.241 0.000 1.207 85 I CB 0.776 38.706 38.000 -0.116 0.000 1.456 85 I HN -0.071 nan 8.210 nan 0.000 0.616 86 R N 0.654 121.074 120.500 -0.134 0.000 2.066 86 R HA 0.207 4.547 4.340 -0.000 0.000 0.224 86 R C -1.681 174.588 176.300 -0.052 0.000 1.122 86 R CA 0.188 56.236 56.100 -0.087 0.000 0.974 86 R CB -1.473 28.774 30.300 -0.089 0.000 0.871 86 R HN 0.542 nan 8.270 nan 0.000 0.435 87 P HA -0.085 nan 4.420 nan 0.000 0.264 87 P C -0.992 176.303 177.300 -0.008 0.000 1.179 87 P CA 0.587 63.672 63.100 -0.024 0.000 0.763 87 P CB 0.341 32.029 31.700 -0.020 0.000 0.806 88 D N 1.451 121.851 120.400 -0.000 0.000 2.348 88 D HA 0.113 4.753 4.640 -0.000 0.000 0.253 88 D C -0.412 175.898 176.300 0.017 0.000 1.161 88 D CA 0.250 54.252 54.000 0.005 0.000 0.876 88 D CB 0.576 41.379 40.800 0.006 0.000 1.160 88 D HN -0.059 nan 8.370 nan 0.000 0.459 89 V N 3.447 123.370 119.914 0.015 0.000 2.293 89 V HA 0.154 4.274 4.120 -0.000 0.000 0.275 89 V C 0.562 176.657 176.094 0.003 0.000 1.021 89 V CA -0.675 61.642 62.300 0.028 0.000 0.815 89 V CB 0.901 32.749 31.823 0.042 0.000 1.025 89 V HN 0.558 nan 8.190 nan 0.000 0.448 90 S N 3.484 119.187 115.700 0.005 0.000 2.632 90 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 90 S C 0.145 174.713 174.600 -0.054 0.000 1.260 90 S CA -0.416 57.751 58.200 -0.055 0.000 1.010 90 S CB 1.641 64.839 63.200 -0.002 0.000 0.965 90 S HN 0.822 nan 8.310 nan 0.000 0.534 91 T N -0.854 113.622 114.554 -0.129 0.000 2.856 91 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 91 T C -0.764 173.865 174.700 -0.118 0.000 1.008 91 T CA -0.788 61.248 62.100 -0.106 0.000 0.997 91 T CB 0.559 69.372 68.868 -0.092 0.000 0.992 91 T HN 0.506 nan 8.240 nan 0.000 0.454 92 I N 1.855 122.311 120.570 -0.189 0.000 2.468 92 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 92 I C -0.047 175.997 176.117 -0.121 0.000 1.039 92 I CA -0.693 60.479 61.300 -0.212 0.000 1.074 92 I CB 1.576 39.181 38.000 -0.659 0.000 1.228 92 I HN 0.902 nan 8.210 nan 0.000 0.436 93 C N 8.659 127.944 119.300 -0.025 0.000 2.394 93 C HA 0.785 5.245 4.460 -0.000 0.000 0.362 93 C C 0.211 175.232 174.990 0.051 0.000 1.268 93 C CA -0.529 58.499 59.018 0.016 0.000 1.828 93 C CB -1.235 26.510 27.740 0.009 0.000 2.442 93 C HN 0.738 nan 8.230 nan 0.000 0.549 94 I N 5.067 125.688 120.570 0.086 0.000 2.545 94 I HA 0.779 4.949 4.170 -0.000 0.000 0.292 94 I C 0.653 176.822 176.117 0.086 0.000 1.040 94 I CA 0.239 61.603 61.300 0.106 0.000 1.068 94 I CB 1.667 39.765 38.000 0.163 0.000 1.251 94 I HN 0.927 nan 8.210 nan 0.000 0.424 95 G N 5.234 114.081 108.800 0.078 0.000 5.306 95 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.318 95 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.318 95 G C 0.008 174.941 174.900 0.056 0.000 1.413 95 G CA 0.899 46.038 45.100 0.065 0.000 0.981 95 G HN 1.271 nan 8.290 nan 0.000 0.788 96 Q N -1.173 118.655 119.800 0.048 0.000 2.575 96 Q HA 0.725 5.065 4.340 -0.000 0.000 0.290 96 Q C -1.084 174.928 176.000 0.019 0.000 0.963 96 Q CA -0.343 55.480 55.803 0.034 0.000 0.783 96 Q CB 1.705 30.468 28.738 0.041 0.000 1.467 96 Q HN 2.050 nan 8.270 nan 0.000 0.402 97 A N 0.730 123.547 122.820 -0.004 0.000 2.569 97 A HA 0.843 5.163 4.320 -0.000 0.000 0.282 97 A C -1.234 176.316 177.584 -0.058 0.000 1.165 97 A CA 0.066 52.092 52.037 -0.018 0.000 0.747 97 A CB 1.078 20.067 19.000 -0.018 0.000 1.215 97 A HN 0.995 nan 8.150 nan 0.000 0.431 98 A N 1.789 124.562 122.820 -0.077 0.000 2.401 98 A HA 0.914 5.234 4.320 -0.000 0.000 0.310 98 A C 0.715 178.172 177.584 -0.212 0.000 1.075 98 A CA 0.316 52.255 52.037 -0.165 0.000 0.746 98 A CB 0.691 19.593 19.000 -0.164 0.000 1.277 98 A HN 2.121 nan 8.150 nan 0.000 0.425 99 S N -0.241 115.240 115.700 -0.365 0.000 4.114 99 S HA -0.327 4.143 4.470 -0.000 0.000 0.618 99 S C 1.434 175.963 174.600 -0.118 0.000 1.937 99 S CA 1.796 59.719 58.200 -0.462 0.000 4.228 99 S CB -1.272 61.601 63.200 -0.544 0.000 0.216 99 S HN 1.826 nan 8.310 nan 0.000 0.528 100 M N 2.942 122.509 119.600 -0.054 0.000 2.358 100 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 100 M C 1.790 178.135 176.300 0.075 0.000 1.064 100 M CA 2.402 57.718 55.300 0.026 0.000 1.093 100 M CB -1.173 31.426 32.600 -0.001 0.000 1.401 100 M HN 0.594 nan 8.290 nan 0.000 0.440 101 G N -0.959 107.849 108.800 0.015 0.000 2.394 101 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 101 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 101 G C 1.519 176.429 174.900 0.016 0.000 1.165 101 G CA 0.753 45.864 45.100 0.019 0.000 0.784 101 G HN 0.626 nan 8.290 nan 0.000 0.535 102 A N 0.563 123.380 122.820 -0.006 0.000 1.873 102 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 102 A C 2.151 179.743 177.584 0.015 0.000 1.186 102 A CA 1.444 53.470 52.037 -0.019 0.000 0.616 102 A CB -0.654 18.313 19.000 -0.055 0.000 0.823 102 A HN 0.366 nan 8.150 nan 0.000 0.442 103 F N 0.645 120.543 119.950 -0.088 0.000 2.115 103 F HA -0.227 4.300 4.527 0.000 0.000 0.300 103 F C 1.933 177.660 175.800 -0.121 0.000 1.092 103 F CA 1.943 59.881 58.000 -0.104 0.000 1.245 103 F CB -0.185 38.751 39.000 -0.106 0.000 0.995 103 F HN 0.155 nan 8.300 nan 0.000 0.481 104 L N -0.770 120.500 121.223 0.079 0.000 2.056 104 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 104 L C 2.423 179.247 176.870 -0.077 0.000 1.078 104 L CA 0.868 55.712 54.840 0.008 0.000 0.749 104 L CB -0.773 41.345 42.059 0.098 0.000 0.901 104 L HN 0.269 nan 8.230 nan 0.000 0.433 105 L N 0.274 121.462 121.223 -0.059 0.000 2.013 105 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 105 L C 2.752 179.547 176.870 -0.126 0.000 1.073 105 L CA 2.376 57.170 54.840 -0.076 0.000 0.753 105 L CB -0.658 41.367 42.059 -0.057 0.000 0.890 105 L HN 0.379 nan 8.230 nan 0.000 0.432 106 S N -2.711 112.889 115.700 -0.167 0.000 2.507 106 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 106 S C 1.799 176.258 174.600 -0.236 0.000 0.988 106 S CA 0.821 58.906 58.200 -0.192 0.000 0.944 106 S CB -1.420 61.666 63.200 -0.190 0.000 0.762 106 S HN 0.542 nan 8.310 nan 0.000 0.526 107 C N 1.868 121.008 119.300 -0.265 0.000 2.626 107 C HA 0.422 4.882 4.460 -0.000 0.000 0.266 107 C C 1.861 176.811 174.990 -0.065 0.000 1.317 107 C CA -0.728 58.173 59.018 -0.195 0.000 1.716 107 C CB -1.791 25.829 27.740 -0.200 0.000 1.819 107 C HN 0.737 nan 8.230 nan 0.000 0.578 108 G N 0.398 109.142 108.800 -0.094 0.000 2.716 108 G HA2 0.412 4.372 3.960 -0.000 0.000 0.251 108 G HA3 0.412 4.372 3.960 -0.000 0.000 0.251 108 G C 0.163 175.011 174.900 -0.087 0.000 1.224 108 G CA 0.182 45.232 45.100 -0.084 0.000 0.891 108 G HN 0.620 nan 8.290 nan 0.000 0.561 109 A N 0.884 123.655 122.820 -0.083 0.000 2.522 109 A HA 0.322 4.642 4.320 -0.000 0.000 0.256 109 A C 0.832 178.350 177.584 -0.110 0.000 1.086 109 A CA -0.121 51.872 52.037 -0.072 0.000 0.763 109 A CB 0.047 19.015 19.000 -0.054 0.000 1.024 109 A HN 0.468 nan 8.150 nan 0.000 0.502 110 K N 1.615 121.966 120.400 -0.082 0.000 2.530 110 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 110 K C 1.437 177.979 176.600 -0.097 0.000 1.004 110 K CA 1.441 57.674 56.287 -0.089 0.000 1.071 110 K CB 0.020 32.486 32.500 -0.057 0.000 0.876 110 K HN 1.635 nan 8.250 nan 0.000 0.487 111 G N 2.933 111.660 108.800 -0.122 0.000 2.225 111 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 111 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 111 G C 0.395 175.177 174.900 -0.196 0.000 0.988 111 G CA 0.451 45.488 45.100 -0.104 0.000 0.625 111 G HN 0.538 nan 8.290 nan 0.000 0.527 112 K N 0.333 120.532 120.400 -0.335 0.000 2.896 112 K HA 0.321 4.641 4.320 -0.000 0.000 0.210 112 K C 0.378 176.342 176.600 -1.060 0.000 1.116 112 K CA -0.365 55.531 56.287 -0.652 0.000 1.050 112 K CB 0.684 33.043 32.500 -0.236 0.000 0.812 112 K HN 0.247 nan 8.250 nan 0.000 0.462 113 R N 0.750 120.674 120.500 -0.960 0.000 2.295 113 R HA 0.431 4.771 4.340 -0.000 0.000 0.324 113 R C -0.897 174.967 176.300 -0.728 0.000 0.968 113 R CA -0.420 55.282 56.100 -0.663 0.000 0.837 113 R CB 0.674 30.780 30.300 -0.324 0.000 1.133 113 R HN -0.067 nan 8.270 nan 0.000 0.450 114 F N -0.256 119.645 119.950 -0.081 0.000 2.620 114 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 114 F C 0.299 176.049 175.800 -0.082 0.000 1.069 114 F CA -0.998 56.955 58.000 -0.079 0.000 0.953 114 F CB 2.237 41.181 39.000 -0.093 0.000 1.322 114 F HN 0.295 nan 8.300 nan 0.000 0.479 115 S N 0.792 116.589 115.700 0.162 0.000 2.537 115 S HA 0.706 5.176 4.470 -0.000 0.000 0.270 115 S C -1.213 173.414 174.600 0.045 0.000 1.142 115 S CA -0.697 57.542 58.200 0.066 0.000 0.870 115 S CB 0.820 64.038 63.200 0.030 0.000 1.112 115 S HN 0.595 nan 8.310 nan 0.000 0.466 116 L N 4.495 125.740 121.223 0.037 0.000 2.466 116 L HA 0.366 4.706 4.340 -0.000 0.000 0.257 116 L C -0.982 175.882 176.870 -0.010 0.000 1.189 116 L CA -1.834 53.023 54.840 0.029 0.000 0.813 116 L CB 0.365 42.463 42.059 0.066 0.000 1.118 116 L HN 0.591 nan 8.230 nan 0.000 0.471 117 P HA -0.199 nan 4.420 nan 0.000 0.218 117 P C 0.858 177.929 177.300 -0.381 0.000 1.148 117 P CA 1.680 64.639 63.100 -0.236 0.000 0.822 117 P CB 0.088 31.600 31.700 -0.314 0.000 0.784 118 H N -0.845 118.233 119.070 0.013 0.000 2.652 118 H HA 0.186 4.742 4.556 -0.000 0.000 0.274 118 H C 1.128 176.463 175.328 0.012 0.000 1.021 118 H CA 0.081 56.135 56.048 0.010 0.000 1.187 118 H CB 0.254 30.022 29.762 0.009 0.000 1.505 118 H HN 0.226 nan 8.280 nan 0.000 0.530 119 S N 1.929 117.681 115.700 0.087 0.000 2.608 119 S HA 0.306 4.776 4.470 -0.000 0.000 0.261 119 S C 0.630 175.254 174.600 0.039 0.000 1.314 119 S CA -0.857 57.382 58.200 0.065 0.000 0.992 119 S CB 1.482 64.713 63.200 0.051 0.000 0.935 119 S HN 0.543 nan 8.310 nan 0.000 0.564 120 R N 0.074 120.597 120.500 0.038 0.000 2.686 120 R HA 0.745 5.085 4.340 -0.000 0.000 0.286 120 R C -1.368 174.934 176.300 0.004 0.000 0.969 120 R CA -0.861 55.256 56.100 0.029 0.000 0.898 120 R CB 0.905 31.247 30.300 0.070 0.000 1.183 120 R HN 0.652 nan 8.270 nan 0.000 0.456 121 I N 3.561 124.106 120.570 -0.042 0.000 2.433 121 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 121 I C -0.439 175.570 176.117 -0.180 0.000 1.001 121 I CA -1.010 60.234 61.300 -0.094 0.000 1.119 121 I CB 2.093 40.035 38.000 -0.097 0.000 1.289 121 I HN 0.553 nan 8.210 nan 0.000 0.438 122 M N 8.286 127.743 119.600 -0.238 0.000 2.326 122 M HA 0.576 5.056 4.480 -0.000 0.000 0.292 122 M C -1.662 174.452 176.300 -0.311 0.000 1.081 122 M CA -0.544 54.512 55.300 -0.407 0.000 0.919 122 M CB 2.233 34.373 32.600 -0.767 0.000 1.634 122 M HN 0.588 nan 8.290 nan 0.000 0.451 123 I N 1.916 122.363 120.570 -0.206 0.000 2.693 123 I HA 0.767 4.937 4.170 -0.000 0.000 0.303 123 I C -0.666 175.467 176.117 0.027 0.000 1.025 123 I CA -0.612 60.639 61.300 -0.082 0.000 1.086 123 I CB 2.373 40.389 38.000 0.027 0.000 1.268 123 I HN 0.967 nan 8.210 nan 0.000 0.440 124 H N 1.678 120.734 119.070 -0.024 0.000 3.150 124 H HA 0.447 5.003 4.556 -0.000 0.000 0.270 124 H C -1.722 173.591 175.328 -0.025 0.000 1.573 124 H CA -1.146 54.886 56.048 -0.028 0.000 1.195 124 H CB 1.114 30.846 29.762 -0.050 0.000 1.874 124 H HN 0.760 nan 8.280 nan 0.000 0.691 125 Q N 0.867 120.581 119.800 -0.143 0.000 2.241 125 Q HA 0.557 4.897 4.340 -0.000 0.000 0.262 125 Q C -2.740 172.993 176.000 -0.445 0.000 1.014 125 Q CA -2.171 53.515 55.803 -0.195 0.000 0.885 125 Q CB 2.358 31.015 28.738 -0.136 0.000 1.311 125 Q HN 0.362 nan 8.270 nan 0.000 0.461 126 P HA 0.044 nan 4.420 nan 0.000 0.269 126 P C -0.944 176.218 177.300 -0.229 0.000 1.217 126 P CA 0.087 63.059 63.100 -0.213 0.000 0.783 126 P CB 0.651 32.278 31.700 -0.122 0.000 0.898 127 L N 0.870 121.993 121.223 -0.166 0.000 2.362 127 L HA 0.846 5.186 4.340 -0.000 0.000 0.271 127 L C 0.824 177.655 176.870 -0.065 0.000 1.002 127 L CA -0.250 54.520 54.840 -0.116 0.000 0.818 127 L CB 2.232 44.239 42.059 -0.087 0.000 1.298 127 L HN 0.623 nan 8.230 nan 0.000 0.420 128 G N 0.433 109.202 108.800 -0.051 0.000 2.561 128 G HA2 0.702 4.662 3.960 -0.000 0.000 0.310 128 G HA3 0.702 4.662 3.960 -0.000 0.000 0.310 128 G C -1.598 173.286 174.900 -0.027 0.000 1.292 128 G CA -0.076 45.003 45.100 -0.035 0.000 0.811 128 G HN 0.835 nan 8.290 nan 0.000 0.482 129 G N -1.730 107.056 108.800 -0.022 0.000 2.704 129 G HA2 0.881 4.840 3.960 -0.000 0.000 0.293 129 G HA3 0.881 4.840 3.960 -0.000 0.000 0.293 129 G C -1.214 173.677 174.900 -0.016 0.000 1.421 129 G CA 0.395 45.485 45.100 -0.017 0.000 0.870 129 G HN 1.847 nan 8.290 nan 0.000 0.492 130 A N 0.594 123.406 122.820 -0.013 0.000 2.488 130 A HA 0.854 5.174 4.320 -0.000 0.000 0.298 130 A C -0.807 176.772 177.584 -0.010 0.000 1.044 130 A CA -0.540 51.489 52.037 -0.012 0.000 0.693 130 A CB 1.813 20.805 19.000 -0.013 0.000 1.272 130 A HN 0.643 nan 8.150 nan 0.000 0.402 131 Q N 0.319 120.114 119.800 -0.008 0.000 2.421 131 Q HA 0.739 5.079 4.340 -0.000 0.000 0.280 131 Q C 0.097 176.093 176.000 -0.007 0.000 1.085 131 Q CA -0.196 55.603 55.803 -0.007 0.000 0.807 131 Q CB 2.737 31.471 28.738 -0.006 0.000 1.405 131 Q HN 2.134 nan 8.270 nan 0.000 0.419 132 G N 0.721 109.517 108.800 -0.006 0.000 2.265 132 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.246 132 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.246 132 G C -1.257 173.640 174.900 -0.005 0.000 1.299 132 G CA -0.969 44.127 45.100 -0.005 0.000 1.117 132 G HN 0.471 nan 8.290 nan 0.000 0.485 133 Q N -0.061 119.736 119.800 -0.005 0.000 2.417 133 Q HA 0.510 4.850 4.340 -0.000 0.000 0.241 133 Q C 1.814 177.810 176.000 -0.006 0.000 1.008 133 Q CA 0.116 55.916 55.803 -0.005 0.000 0.901 133 Q CB 1.213 29.948 28.738 -0.005 0.000 1.259 133 Q HN 1.158 nan 8.270 nan 0.000 0.489 134 A N 1.315 124.131 122.820 -0.005 0.000 1.948 134 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 134 A C 2.090 179.670 177.584 -0.006 0.000 1.177 134 A CA 2.234 54.267 52.037 -0.006 0.000 0.636 134 A CB -0.544 18.453 19.000 -0.005 0.000 0.815 134 A HN 0.721 nan 8.150 nan 0.000 0.449 135 S N 0.126 115.823 115.700 -0.006 0.000 2.382 135 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 135 S C 1.466 176.062 174.600 -0.007 0.000 1.027 135 S CA 1.377 59.573 58.200 -0.006 0.000 0.991 135 S CB -0.349 62.848 63.200 -0.005 0.000 0.823 135 S HN 0.644 nan 8.310 nan 0.000 0.469 136 D N 1.056 121.452 120.400 -0.007 0.000 2.194 136 D HA 0.057 4.697 4.640 -0.000 0.000 0.204 136 D C 1.875 178.170 176.300 -0.009 0.000 0.964 136 D CA 0.477 54.473 54.000 -0.007 0.000 0.846 136 D CB -0.116 40.680 40.800 -0.007 0.000 0.962 136 D HN 0.272 nan 8.370 nan 0.000 0.490 137 I N 1.487 122.051 120.570 -0.009 0.000 2.142 137 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 137 I C 2.490 178.600 176.117 -0.011 0.000 1.078 137 I CA 1.056 62.350 61.300 -0.010 0.000 1.343 137 I CB -0.946 37.049 38.000 -0.009 0.000 1.046 137 I HN 0.101 nan 8.210 nan 0.000 0.405 138 E N 1.301 121.495 120.200 -0.010 0.000 2.085 138 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 138 E C 2.380 178.974 176.600 -0.011 0.000 0.994 138 E CA 1.378 57.772 56.400 -0.010 0.000 0.801 138 E CB -0.094 29.601 29.700 -0.009 0.000 0.743 138 E HN 0.435 nan 8.360 nan 0.000 0.453 139 I N 0.685 121.249 120.570 -0.010 0.000 2.286 139 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 139 I C 2.300 178.409 176.117 -0.012 0.000 1.115 139 I CA 0.897 62.191 61.300 -0.010 0.000 1.392 139 I CB -0.090 37.904 38.000 -0.009 0.000 1.065 139 I HN 0.244 nan 8.210 nan 0.000 0.418 140 I N -0.702 119.860 120.570 -0.013 0.000 2.233 140 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 140 I C 2.729 178.835 176.117 -0.019 0.000 1.093 140 I CA 1.086 62.376 61.300 -0.016 0.000 1.380 140 I CB -0.279 37.711 38.000 -0.016 0.000 1.067 140 I HN 0.169 nan 8.210 nan 0.000 0.413 141 S N 1.249 116.938 115.700 -0.018 0.000 2.359 141 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 141 S C 1.892 176.480 174.600 -0.020 0.000 1.035 141 S CA 1.927 60.115 58.200 -0.020 0.000 1.018 141 S CB -0.328 62.861 63.200 -0.018 0.000 0.876 141 S HN 0.400 nan 8.310 nan 0.000 0.448 142 N N 1.133 119.823 118.700 -0.017 0.000 2.104 142 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 142 N C 1.766 177.266 175.510 -0.017 0.000 1.024 142 N CA 1.509 54.549 53.050 -0.015 0.000 0.853 142 N CB -0.712 37.768 38.487 -0.012 0.000 1.008 142 N HN 0.570 nan 8.380 nan 0.000 0.424 143 E N 1.227 121.417 120.200 -0.018 0.000 2.077 143 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 143 E C 1.922 178.506 176.600 -0.026 0.000 0.989 143 E CA 0.669 57.057 56.400 -0.019 0.000 0.800 143 E CB -0.381 29.308 29.700 -0.018 0.000 0.746 143 E HN 0.407 nan 8.360 nan 0.000 0.452 144 I N -0.274 120.278 120.570 -0.030 0.000 2.546 144 I HA -0.136 4.034 4.170 -0.000 0.000 0.255 144 I C 1.767 177.859 176.117 -0.041 0.000 1.163 144 I CA 0.644 61.920 61.300 -0.040 0.000 1.457 144 I CB 0.109 38.083 38.000 -0.044 0.000 1.092 144 I HN 0.173 nan 8.210 nan 0.000 0.434 145 L N 0.171 121.374 121.223 -0.033 0.000 2.217 145 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 145 L C 2.629 179.484 176.870 -0.024 0.000 1.107 145 L CA 0.821 55.644 54.840 -0.030 0.000 0.783 145 L CB -0.525 41.520 42.059 -0.023 0.000 0.919 145 L HN 0.231 nan 8.230 nan 0.000 0.442 146 R N 0.638 121.126 120.500 -0.022 0.000 2.066 146 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 146 R C 2.251 178.541 176.300 -0.017 0.000 1.131 146 R CA 1.328 57.419 56.100 -0.015 0.000 0.955 146 R CB -0.133 30.159 30.300 -0.013 0.000 0.851 146 R HN 0.255 nan 8.270 nan 0.000 0.432 147 L N 0.713 121.918 121.223 -0.030 0.000 2.291 147 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 147 L C 2.512 179.347 176.870 -0.057 0.000 1.120 147 L CA 0.991 55.805 54.840 -0.044 0.000 0.799 147 L CB -0.282 41.739 42.059 -0.063 0.000 0.925 147 L HN 0.218 nan 8.230 nan 0.000 0.446 148 K N 0.576 120.947 120.400 -0.048 0.000 1.991 148 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 148 K C 2.138 178.728 176.600 -0.017 0.000 1.045 148 K CA 1.364 57.625 56.287 -0.044 0.000 0.937 148 K CB -0.406 32.067 32.500 -0.044 0.000 0.720 148 K HN 0.235 nan 8.250 nan 0.000 0.438 149 G N 1.917 110.711 108.800 -0.009 0.000 2.442 149 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 149 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 149 G C 1.435 176.349 174.900 0.023 0.000 1.141 149 G CA 1.041 46.145 45.100 0.007 0.000 0.763 149 G HN 0.327 nan 8.290 nan 0.000 0.554 150 L N 0.471 121.706 121.223 0.020 0.000 1.976 150 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 150 L C 2.880 179.797 176.870 0.078 0.000 1.071 150 L CA 1.904 56.771 54.840 0.046 0.000 0.746 150 L CB -0.433 41.646 42.059 0.034 0.000 0.890 150 L HN 0.239 nan 8.230 nan 0.000 0.432 151 M N -0.663 118.957 119.600 0.032 0.000 2.213 151 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 151 M C 1.861 178.271 176.300 0.182 0.000 1.062 151 M CA 1.255 56.608 55.300 0.088 0.000 1.105 151 M CB -0.658 31.833 32.600 -0.182 0.000 1.385 151 M HN 0.360 nan 8.290 nan 0.000 0.417 152 N N 0.357 119.114 118.700 0.094 0.000 2.142 152 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 152 N C 1.778 177.340 175.510 0.087 0.000 1.023 152 N CA 1.365 54.468 53.050 0.088 0.000 0.852 152 N CB -0.315 38.200 38.487 0.048 0.000 0.998 152 N HN 0.212 nan 8.380 nan 0.000 0.424 153 S N 0.874 116.622 115.700 0.080 0.000 2.368 153 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 153 S C 2.030 176.674 174.600 0.073 0.000 1.029 153 S CA 0.604 58.843 58.200 0.066 0.000 0.988 153 S CB -0.107 63.130 63.200 0.062 0.000 0.838 153 S HN 0.297 nan 8.310 nan 0.000 0.462 154 I N 0.974 121.614 120.570 0.117 0.000 2.493 154 I HA -0.094 4.076 4.170 -0.000 0.000 0.254 154 I C 2.028 178.123 176.117 -0.036 0.000 1.160 154 I CA 0.903 62.246 61.300 0.072 0.000 1.445 154 I CB -0.260 37.831 38.000 0.153 0.000 1.086 154 I HN 0.229 nan 8.210 nan 0.000 0.433 155 L N 0.436 121.687 121.223 0.046 0.000 2.179 155 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 155 L C 2.795 179.674 176.870 0.015 0.000 1.096 155 L CA 0.906 55.749 54.840 0.006 0.000 0.779 155 L CB -0.323 41.811 42.059 0.126 0.000 0.922 155 L HN 0.216 nan 8.230 nan 0.000 0.443 156 A N -0.570 122.266 122.820 0.027 0.000 1.898 156 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 156 A C 2.127 179.698 177.584 -0.021 0.000 1.181 156 A CA 1.258 53.297 52.037 0.002 0.000 0.620 156 A CB -0.369 18.635 19.000 0.006 0.000 0.819 156 A HN 0.446 nan 8.150 nan 0.000 0.442 157 Q N -0.298 119.494 119.800 -0.014 0.000 2.084 157 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 157 Q C 1.597 177.573 176.000 -0.040 0.000 0.978 157 Q CA 1.436 57.227 55.803 -0.020 0.000 0.844 157 Q CB -0.252 28.485 28.738 -0.002 0.000 0.898 157 Q HN 0.616 nan 8.270 nan 0.000 0.426 158 N N 0.055 118.715 118.700 -0.066 0.000 2.331 158 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 158 N C 1.667 177.136 175.510 -0.068 0.000 1.019 158 N CA 1.457 54.454 53.050 -0.089 0.000 0.881 158 N CB 0.048 38.435 38.487 -0.167 0.000 0.972 158 N HN 0.235 nan 8.380 nan 0.000 0.435 159 S N -1.719 113.951 115.700 -0.051 0.000 2.511 159 S HA 0.313 4.783 4.470 -0.000 0.000 0.214 159 S C 1.446 175.995 174.600 -0.085 0.000 0.997 159 S CA 0.498 58.670 58.200 -0.046 0.000 0.908 159 S CB 0.608 63.807 63.200 -0.002 0.000 0.803 159 S HN 0.320 nan 8.310 nan 0.000 0.504 160 G N 0.908 109.663 108.800 -0.075 0.000 2.179 160 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 160 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 160 G C 0.023 174.860 174.900 -0.105 0.000 0.977 160 G CA 0.195 45.248 45.100 -0.078 0.000 0.641 160 G HN 0.520 nan 8.290 nan 0.000 0.533 161 Q N 0.657 120.372 119.800 -0.141 0.000 2.318 161 Q HA 0.538 4.878 4.340 -0.000 0.000 0.222 161 Q C 0.949 176.895 176.000 -0.091 0.000 1.003 161 Q CA 0.484 56.183 55.803 -0.173 0.000 0.936 161 Q CB 1.295 29.865 28.738 -0.280 0.000 1.204 161 Q HN 0.760 nan 8.270 nan 0.000 0.524 162 S N 0.330 115.984 115.700 -0.077 0.000 2.610 162 S HA 0.141 4.611 4.470 -0.000 0.000 0.273 162 S C 1.098 175.683 174.600 -0.024 0.000 1.274 162 S CA -0.806 57.368 58.200 -0.042 0.000 1.023 162 S CB 0.682 63.860 63.200 -0.037 0.000 0.962 162 S HN 0.673 nan 8.310 nan 0.000 0.523 163 L N 0.411 121.628 121.223 -0.010 0.000 2.263 163 L HA -0.122 4.218 4.340 -0.000 0.000 0.216 163 L C 1.524 178.394 176.870 0.000 0.000 1.111 163 L CA 2.098 56.940 54.840 0.003 0.000 0.773 163 L CB -1.188 40.874 42.059 0.005 0.000 0.906 163 L HN 0.792 nan 8.230 nan 0.000 0.439 164 E N -0.573 119.621 120.200 -0.009 0.000 2.075 164 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 164 E C 1.990 178.581 176.600 -0.016 0.000 0.969 164 E CA 0.705 57.097 56.400 -0.012 0.000 0.815 164 E CB -0.205 29.486 29.700 -0.015 0.000 0.776 164 E HN 0.337 nan 8.360 nan 0.000 0.457 165 Q N 0.499 120.287 119.800 -0.020 0.000 2.135 165 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 165 Q C 1.801 177.806 176.000 0.009 0.000 0.981 165 Q CA 1.266 57.057 55.803 -0.020 0.000 0.856 165 Q CB -0.189 28.523 28.738 -0.043 0.000 0.902 165 Q HN 0.220 nan 8.270 nan 0.000 0.425 166 I N 0.082 120.672 120.570 0.034 0.000 2.252 166 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 166 I C 2.149 178.278 176.117 0.020 0.000 1.102 166 I CA 1.326 62.672 61.300 0.077 0.000 1.385 166 I CB -1.761 36.292 38.000 0.088 0.000 1.064 166 I HN 0.280 nan 8.210 nan 0.000 0.414 167 A N 1.065 123.888 122.820 0.004 0.000 1.883 167 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 167 A C 2.375 179.937 177.584 -0.036 0.000 1.186 167 A CA 1.643 53.673 52.037 -0.011 0.000 0.624 167 A CB -0.504 18.490 19.000 -0.010 0.000 0.822 167 A HN 0.360 nan 8.150 nan 0.000 0.444 168 K N -0.598 119.772 120.400 -0.050 0.000 2.057 168 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 168 K C 1.359 177.877 176.600 -0.137 0.000 1.050 168 K CA 1.418 57.660 56.287 -0.075 0.000 0.935 168 K CB -0.274 32.185 32.500 -0.069 0.000 0.715 168 K HN 0.370 nan 8.250 nan 0.000 0.439 169 D N 0.055 120.335 120.400 -0.201 0.000 2.264 169 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 169 D C 1.647 177.747 176.300 -0.333 0.000 0.966 169 D CA 1.296 55.022 54.000 -0.457 0.000 0.864 169 D CB 0.008 40.457 40.800 -0.585 0.000 0.933 169 D HN 0.350 nan 8.370 nan 0.000 0.499 170 T N -2.956 111.528 114.554 -0.118 0.000 3.069 170 T HA 0.044 4.394 4.350 -0.000 0.000 0.252 170 T C 1.278 175.975 174.700 -0.006 0.000 1.053 170 T CA -0.133 61.960 62.100 -0.013 0.000 0.964 170 T CB 0.432 69.325 68.868 0.043 0.000 1.005 170 T HN -0.212 nan 8.240 nan 0.000 0.532 171 D N 1.790 122.168 120.400 -0.037 0.000 2.190 171 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 171 D C 0.856 177.151 176.300 -0.010 0.000 0.992 171 D CA 1.066 55.049 54.000 -0.029 0.000 0.854 171 D CB 0.267 41.047 40.800 -0.034 0.000 0.936 171 D HN 0.452 nan 8.370 nan 0.000 0.462 172 R N -0.159 120.350 120.500 0.015 0.000 2.808 172 R HA 0.248 4.588 4.340 -0.000 0.000 0.272 172 R C -1.212 175.151 176.300 0.105 0.000 0.995 172 R CA -0.939 55.195 56.100 0.056 0.000 0.917 172 R CB 1.196 31.534 30.300 0.064 0.000 1.217 172 R HN -0.063 nan 8.270 nan 0.000 0.471 173 D N 1.680 122.154 120.400 0.123 0.000 2.662 173 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 173 D C -0.835 175.536 176.300 0.118 0.000 1.129 173 D CA 1.162 55.198 54.000 0.060 0.000 0.851 173 D CB 0.084 40.931 40.800 0.079 0.000 1.152 173 D HN 0.168 nan 8.370 nan 0.000 0.507 174 F N 4.731 124.568 119.950 -0.188 0.000 2.307 174 F HA 0.254 4.781 4.527 -0.000 0.000 0.369 174 F C -1.091 174.571 175.800 -0.229 0.000 1.076 174 F CA -1.110 56.808 58.000 -0.136 0.000 1.149 174 F CB -0.151 38.763 39.000 -0.145 0.000 1.410 174 F HN 0.156 nan 8.300 nan 0.000 0.481 175 Y N 5.420 125.581 120.300 -0.231 0.000 2.309 175 Y HA 0.499 5.048 4.550 -0.000 0.000 0.327 175 Y C 0.402 176.016 175.900 -0.477 0.000 1.172 175 Y CA 0.016 57.947 58.100 -0.283 0.000 1.280 175 Y CB 0.961 39.334 38.460 -0.145 0.000 1.234 175 Y HN 0.442 nan 8.280 nan 0.000 0.512 176 M N 1.751 121.203 119.600 -0.246 0.000 2.484 176 M HA 0.347 4.827 4.480 -0.000 0.000 0.289 176 M C -0.489 175.737 176.300 -0.124 0.000 1.206 176 M CA -0.755 54.379 55.300 -0.277 0.000 0.892 176 M CB 2.416 34.786 32.600 -0.384 0.000 1.712 176 M HN 0.734 nan 8.290 nan 0.000 0.462 177 S N 0.884 116.526 115.700 -0.097 0.000 2.661 177 S HA 0.599 5.069 4.470 -0.000 0.000 0.265 177 S C 0.972 175.538 174.600 -0.057 0.000 1.225 177 S CA -0.145 58.022 58.200 -0.055 0.000 0.986 177 S CB 1.159 64.331 63.200 -0.047 0.000 1.008 177 S HN 0.783 nan 8.310 nan 0.000 0.565 178 A N 0.701 123.493 122.820 -0.047 0.000 1.898 178 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 178 A C 2.164 179.731 177.584 -0.028 0.000 1.181 178 A CA 1.761 53.776 52.037 -0.036 0.000 0.620 178 A CB -0.989 17.988 19.000 -0.037 0.000 0.819 178 A HN 0.930 nan 8.150 nan 0.000 0.442 179 K N -0.047 120.332 120.400 -0.036 0.000 2.002 179 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 179 K C 1.925 178.523 176.600 -0.004 0.000 1.048 179 K CA 1.742 58.017 56.287 -0.019 0.000 0.930 179 K CB -0.227 32.257 32.500 -0.027 0.000 0.714 179 K HN 0.603 nan 8.250 nan 0.000 0.438 180 E N -0.024 120.166 120.200 -0.017 0.000 2.085 180 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 180 E C 2.013 178.625 176.600 0.020 0.000 0.994 180 E CA 1.074 57.471 56.400 -0.005 0.000 0.801 180 E CB -0.158 29.507 29.700 -0.059 0.000 0.743 180 E HN 0.461 nan 8.360 nan 0.000 0.453 181 A N 1.959 124.767 122.820 -0.018 0.000 1.902 181 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 181 A C 2.114 179.738 177.584 0.067 0.000 1.181 181 A CA 1.440 53.480 52.037 0.005 0.000 0.623 181 A CB -0.369 18.608 19.000 -0.039 0.000 0.818 181 A HN 0.030 nan 8.150 nan 0.000 0.443 182 K N -0.094 120.329 120.400 0.038 0.000 2.148 182 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 182 K C 1.635 178.267 176.600 0.053 0.000 1.050 182 K CA 1.618 57.927 56.287 0.037 0.000 0.942 182 K CB -0.151 32.364 32.500 0.025 0.000 0.724 182 K HN 0.623 nan 8.250 nan 0.000 0.446 183 E N -0.969 119.272 120.200 0.068 0.000 2.347 183 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 183 E C 1.149 177.814 176.600 0.109 0.000 1.008 183 E CA 0.535 56.978 56.400 0.072 0.000 0.852 183 E CB 0.034 29.774 29.700 0.067 0.000 0.783 183 E HN 0.318 nan 8.360 nan 0.000 0.505 184 Y N -0.166 120.144 120.300 0.016 0.000 2.482 184 Y HA 0.145 4.695 4.550 -0.000 0.000 0.270 184 Y C 1.306 177.217 175.900 0.017 0.000 1.152 184 Y CA 0.816 58.940 58.100 0.039 0.000 1.292 184 Y CB 0.767 39.268 38.460 0.070 0.000 1.070 184 Y HN 0.060 nan 8.280 nan 0.000 0.528 185 G N 0.212 109.062 108.800 0.084 0.000 2.132 185 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.234 185 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.234 185 G C 0.775 175.698 174.900 0.039 0.000 0.989 185 G CA 0.497 45.607 45.100 0.016 0.000 0.676 185 G HN 0.432 nan 8.290 nan 0.000 0.522 186 L N -0.208 121.071 121.223 0.093 0.000 2.202 186 L HA 0.383 4.723 4.340 -0.000 0.000 0.205 186 L C 1.691 178.544 176.870 -0.029 0.000 1.083 186 L CA 1.217 56.082 54.840 0.042 0.000 0.790 186 L CB -0.138 41.960 42.059 0.066 0.000 0.942 186 L HN 0.583 nan 8.230 nan 0.000 0.452 187 I N -5.109 115.448 120.570 -0.023 0.000 2.785 187 I HA 0.352 4.522 4.170 -0.000 0.000 0.302 187 I C -0.084 176.001 176.117 -0.054 0.000 1.069 187 I CA -0.779 60.484 61.300 -0.061 0.000 1.045 187 I CB 1.922 39.901 38.000 -0.035 0.000 1.236 187 I HN -0.152 nan 8.210 nan 0.000 0.429 188 D N 2.204 122.540 120.400 -0.107 0.000 2.162 188 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 188 D C 0.306 176.623 176.300 0.029 0.000 0.964 188 D CA 1.341 55.300 54.000 -0.069 0.000 0.847 188 D CB 0.503 41.214 40.800 -0.148 0.000 0.988 188 D HN 0.537 nan 8.370 nan 0.000 0.480 189 K N 0.340 120.815 120.400 0.124 0.000 2.508 189 K HA 0.392 4.712 4.320 -0.000 0.000 0.260 189 K C -1.742 174.999 176.600 0.234 0.000 0.949 189 K CA -0.543 55.885 56.287 0.234 0.000 0.834 189 K CB 2.848 35.572 32.500 0.372 0.000 1.365 189 K HN -0.324 nan 8.250 nan 0.000 0.437 190 V N 5.130 125.110 119.914 0.110 0.000 2.275 190 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 190 V C 0.004 176.101 176.094 0.005 0.000 1.028 190 V CA -0.863 61.468 62.300 0.052 0.000 0.810 190 V CB 0.540 32.368 31.823 0.009 0.000 1.043 190 V HN 0.635 nan 8.190 nan 0.000 0.453 191 L N 5.637 126.843 121.223 -0.028 0.000 2.485 191 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 191 L C 0.511 177.355 176.870 -0.042 0.000 1.207 191 L CA 0.452 55.243 54.840 -0.082 0.000 0.855 191 L CB 0.103 42.074 42.059 -0.147 0.000 1.114 191 L HN 0.829 nan 8.230 nan 0.000 0.485 192 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 192 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481