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 1tno_1_K DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.808 175.800 0.014 0.000 0.967 55 F CA 0.000 58.004 58.000 0.007 0.000 1.383 55 F CB 0.000 39.003 39.000 0.005 0.000 1.145 56 L N 2.295 123.676 121.223 0.263 0.000 2.454 56 L HA 0.399 4.740 4.340 0.001 0.000 0.284 56 L C 0.512 177.499 176.870 0.195 0.000 1.139 56 L CA 0.181 55.114 54.840 0.154 0.000 0.911 56 L CB -0.178 41.911 42.059 0.050 0.000 1.262 56 L HN 0.301 nan 8.230 nan 0.000 0.453 57 S N 3.413 119.203 115.700 0.150 0.000 2.558 57 S HA 0.036 4.507 4.470 0.001 0.000 0.288 57 S C 1.541 176.188 174.600 0.078 0.000 1.318 57 S CA -0.259 57.999 58.200 0.098 0.000 1.056 57 S CB 0.385 63.618 63.200 0.055 0.000 0.853 57 S HN 0.704 nan 8.310 nan 0.000 0.505 58 L N 2.845 124.011 121.223 -0.095 0.000 2.191 58 L HA -0.055 4.286 4.340 0.001 0.000 0.212 58 L C 1.225 177.863 176.870 -0.387 0.000 1.103 58 L CA 1.116 55.682 54.840 -0.457 0.000 0.769 58 L CB -0.139 41.716 42.059 -0.340 0.000 0.908 58 L HN 0.645 nan 8.230 nan 0.000 0.438 59 D N -1.350 118.961 120.400 -0.148 0.000 2.402 59 D HA 0.045 4.685 4.640 0.001 0.000 0.216 59 D C 0.693 176.984 176.300 -0.015 0.000 1.128 59 D CA 0.146 54.097 54.000 -0.083 0.000 0.833 59 D CB 0.469 41.240 40.800 -0.049 0.000 0.971 59 D HN 0.020 nan 8.370 nan 0.000 0.503 60 S N 2.112 117.828 115.700 0.028 0.000 2.564 60 S HA 0.110 4.580 4.470 0.001 0.000 0.278 60 S C -1.011 173.635 174.600 0.077 0.000 1.333 60 S CA -1.059 57.181 58.200 0.067 0.000 1.048 60 S CB 1.410 64.672 63.200 0.104 0.000 0.900 60 S HN -0.052 nan 8.310 nan 0.000 0.505 61 P HA -0.049 nan 4.420 nan 0.000 0.220 61 P C 0.848 178.178 177.300 0.050 0.000 1.148 61 P CA 1.178 64.305 63.100 0.044 0.000 0.803 61 P CB -0.369 31.347 31.700 0.026 0.000 0.782 62 T N -5.527 109.057 114.554 0.050 0.000 3.186 62 T HA 0.087 4.437 4.350 0.001 0.000 0.257 62 T C 0.405 175.120 174.700 0.025 0.000 1.029 62 T CA -0.797 61.317 62.100 0.023 0.000 0.916 62 T CB -1.222 67.641 68.868 -0.009 0.000 1.041 62 T HN -0.043 nan 8.240 nan 0.000 0.562 63 Y N 1.916 122.192 120.300 -0.039 0.000 2.702 63 Y HA 0.364 4.915 4.550 0.001 0.000 0.336 63 Y C -0.510 175.348 175.900 -0.070 0.000 1.235 63 Y CA -0.032 58.035 58.100 -0.057 0.000 1.492 63 Y CB 0.475 38.910 38.460 -0.041 0.000 1.308 63 Y HN 0.066 nan 8.280 nan 0.000 0.589 64 V N 7.562 126.927 119.914 -0.914 0.000 2.577 64 V HA 0.224 4.344 4.120 0.001 0.000 0.303 64 V C -0.282 175.312 176.094 -0.832 0.000 1.042 64 V CA -1.286 60.645 62.300 -0.615 0.000 0.872 64 V CB 1.611 33.191 31.823 -0.405 0.000 0.998 64 V HN 0.709 nan 8.190 nan 0.000 0.423 65 L N 3.479 124.489 121.223 -0.356 0.000 2.499 65 L HA 0.060 4.401 4.340 0.001 0.000 0.281 65 L C 1.189 177.854 176.870 -0.342 0.000 1.234 65 L CA 0.366 55.096 54.840 -0.184 0.000 0.839 65 L CB 0.138 42.200 42.059 0.004 0.000 1.104 65 L HN 0.710 nan 8.230 nan 0.000 0.500 66 Y N 1.184 121.207 120.300 -0.462 0.000 2.274 66 Y HA -0.230 4.320 4.550 0.001 0.000 0.290 66 Y C 2.519 178.013 175.900 -0.676 0.000 1.145 66 Y CA 1.486 59.098 58.100 -0.813 0.000 1.203 66 Y CB -0.227 37.341 38.460 -1.487 0.000 0.984 66 Y HN 0.572 nan 8.280 nan 0.000 0.533 67 R N 0.120 120.493 120.500 -0.212 0.000 2.193 67 R HA -0.118 4.222 4.340 0.001 0.000 0.229 67 R C 0.218 176.543 176.300 0.042 0.000 1.110 67 R CA 1.947 58.095 56.100 0.080 0.000 0.988 67 R CB -0.236 30.178 30.300 0.190 0.000 0.871 67 R HN 0.158 nan 8.270 nan 0.000 0.458 68 D N 0.437 120.808 120.400 -0.048 0.000 2.424 68 D HA 0.119 4.759 4.640 0.001 0.000 0.220 68 D C -0.362 175.899 176.300 -0.064 0.000 1.150 68 D CA -0.006 53.970 54.000 -0.039 0.000 0.831 68 D CB 0.410 41.179 40.800 -0.052 0.000 0.981 68 D HN 0.218 nan 8.370 nan 0.000 0.500 69 R N 0.300 120.763 120.500 -0.062 0.000 2.346 69 R HA 0.544 4.884 4.340 0.001 0.000 0.311 69 R C 0.963 177.301 176.300 0.064 0.000 0.983 69 R CA -0.364 55.721 56.100 -0.026 0.000 0.880 69 R CB 1.714 32.006 30.300 -0.013 0.000 1.100 69 R HN -0.119 nan 8.270 nan 0.000 0.453 70 A N 3.127 125.957 122.820 0.018 0.000 1.902 70 A HA -0.187 4.134 4.320 0.001 0.000 0.217 70 A C 1.447 179.033 177.584 0.004 0.000 1.181 70 A CA 1.367 53.413 52.037 0.014 0.000 0.623 70 A CB -0.197 18.793 19.000 -0.018 0.000 0.818 70 A HN 0.799 nan 8.150 nan 0.000 0.443 71 E N -1.329 118.846 120.200 -0.042 0.000 2.333 71 E HA -0.195 4.156 4.350 0.001 0.000 0.198 71 E C 0.943 177.363 176.600 -0.299 0.000 1.007 71 E CA 1.115 57.401 56.400 -0.191 0.000 0.845 71 E CB -0.322 29.203 29.700 -0.292 0.000 0.766 71 E HN 0.906 nan 8.360 nan 0.000 0.507 72 W N -0.232 121.081 121.300 0.021 0.000 3.127 72 W HA 0.501 5.162 4.660 0.001 0.000 0.344 72 W C 1.866 178.469 176.519 0.139 0.000 1.151 72 W CA 0.004 57.410 57.345 0.101 0.000 1.765 72 W CB 0.173 29.680 29.460 0.078 0.000 1.085 72 W HN 0.055 nan 8.180 nan 0.000 0.596 73 A N 1.237 124.192 122.820 0.224 0.000 1.986 73 A HA -0.280 4.040 4.320 0.001 0.000 0.220 73 A C 1.863 179.536 177.584 0.148 0.000 1.171 73 A CA 2.272 54.411 52.037 0.169 0.000 0.640 73 A CB -0.728 18.325 19.000 0.089 0.000 0.811 73 A HN 0.447 nan 8.150 nan 0.000 0.451 74 D N -1.039 119.431 120.400 0.116 0.000 2.347 74 D HA -0.017 4.624 4.640 0.001 0.000 0.215 74 D C 0.485 176.849 176.300 0.107 0.000 0.976 74 D CA 0.296 54.345 54.000 0.082 0.000 0.884 74 D CB -0.141 40.681 40.800 0.035 0.000 0.915 74 D HN 0.300 nan 8.370 nan 0.000 0.526 75 I N 1.974 122.660 120.570 0.193 0.000 2.385 75 I HA 0.172 4.343 4.170 0.001 0.000 0.294 75 I C -0.039 176.133 176.117 0.092 0.000 0.988 75 I CA -0.619 60.786 61.300 0.176 0.000 1.265 75 I CB 1.555 39.756 38.000 0.336 0.000 1.388 75 I HN -0.206 nan 8.210 nan 0.000 0.480 76 D N 7.636 128.027 120.400 -0.015 0.000 2.274 76 D HA 0.322 4.963 4.640 0.001 0.000 0.239 76 D C -2.227 173.926 176.300 -0.246 0.000 1.104 76 D CA -1.094 52.853 54.000 -0.089 0.000 0.840 76 D CB 1.404 42.172 40.800 -0.053 0.000 1.100 76 D HN 0.152 nan 8.370 nan 0.000 0.477 77 P HA 0.025 nan 4.420 nan 0.000 0.268 77 P C -0.503 176.632 177.300 -0.275 0.000 1.205 77 P CA -0.218 62.540 63.100 -0.571 0.000 0.771 77 P CB 0.787 32.157 31.700 -0.549 0.000 0.858 78 V N 5.894 125.666 119.914 -0.237 0.000 2.347 78 V HA 0.344 4.464 4.120 0.001 0.000 0.280 78 V C -1.786 174.257 176.094 -0.086 0.000 1.021 78 V CA -1.699 60.521 62.300 -0.133 0.000 0.847 78 V CB 1.292 33.041 31.823 -0.124 0.000 0.990 78 V HN 0.595 nan 8.190 nan 0.000 0.444 79 P HA 0.275 nan 4.420 nan 0.000 0.281 79 P C -1.202 176.097 177.300 -0.002 0.000 1.264 79 P CA -0.668 62.423 63.100 -0.016 0.000 0.824 79 P CB 1.349 33.045 31.700 -0.006 0.000 1.092 80 Q N 1.748 121.558 119.800 0.018 0.000 2.230 80 Q HA 0.359 4.699 4.340 0.001 0.000 0.253 80 Q C -1.096 174.919 176.000 0.026 0.000 0.919 80 Q CA -0.563 55.254 55.803 0.024 0.000 0.908 80 Q CB 0.456 29.215 28.738 0.035 0.000 1.245 80 Q HN 0.435 nan 8.270 nan 0.000 0.437 81 N N 1.321 120.033 118.700 0.020 0.000 2.533 81 N HA 0.223 4.964 4.740 0.001 0.000 0.289 81 N C -1.651 173.869 175.510 0.017 0.000 1.103 81 N CA -0.700 52.361 53.050 0.018 0.000 0.877 81 N CB 1.704 40.198 38.487 0.011 0.000 1.419 81 N HN 0.480 nan 8.380 nan 0.000 0.517 82 D N 1.423 121.833 120.400 0.018 0.000 2.319 82 D HA 0.279 4.919 4.640 0.001 0.000 0.230 82 D C 1.031 177.336 176.300 0.009 0.000 1.094 82 D CA 0.842 54.850 54.000 0.014 0.000 0.856 82 D CB -0.057 40.750 40.800 0.012 0.000 0.915 82 D HN 0.904 nan 8.370 nan 0.000 0.517 83 G N 1.512 110.317 108.800 0.009 0.000 2.741 83 G HA2 -0.235 3.726 3.960 0.001 0.000 0.222 83 G HA3 -0.235 3.726 3.960 0.001 0.000 0.222 83 G C -1.318 173.585 174.900 0.004 0.000 1.364 83 G CA -0.352 44.752 45.100 0.006 0.000 0.866 83 G HN 0.087 nan 8.290 nan 0.000 0.555 84 P HA 0.037 nan 4.420 nan 0.000 0.215 84 P C 0.735 178.035 177.300 -0.000 0.000 1.153 84 P CA 1.802 64.903 63.100 0.002 0.000 0.853 84 P CB 0.021 31.722 31.700 0.001 0.000 0.788 85 S N 1.617 117.316 115.700 -0.001 0.000 2.399 85 S HA 0.328 4.799 4.470 0.001 0.000 0.215 85 S C -2.342 172.255 174.600 -0.004 0.000 1.456 85 S CA -0.927 57.271 58.200 -0.003 0.000 1.199 85 S CB 0.952 64.150 63.200 -0.003 0.000 1.063 85 S HN 0.194 nan 8.310 nan 0.000 0.476 86 P HA 0.275 nan 4.420 nan 0.000 0.271 86 P C -0.736 176.556 177.300 -0.013 0.000 1.216 86 P CA -0.264 62.831 63.100 -0.007 0.000 0.771 86 P CB 0.821 32.516 31.700 -0.008 0.000 0.864 87 V N 3.198 123.106 119.914 -0.011 0.000 2.547 87 V HA 0.092 4.212 4.120 0.001 0.000 0.299 87 V C 0.781 176.862 176.094 -0.021 0.000 1.040 87 V CA -0.783 61.508 62.300 -0.015 0.000 0.913 87 V CB 1.556 33.373 31.823 -0.009 0.000 0.992 87 V HN 0.475 nan 8.190 nan 0.000 0.449 88 V N 2.653 122.550 119.914 -0.028 0.000 5.479 88 V HA -0.229 3.891 4.120 0.001 0.000 0.289 88 V C 0.614 176.675 176.094 -0.055 0.000 0.595 88 V CA 1.380 63.657 62.300 -0.039 0.000 0.649 88 V CB -1.664 30.142 31.823 -0.028 0.000 0.390 88 V HN 1.116 nan 8.190 nan 0.000 0.974 89 Q N 0.900 120.661 119.800 -0.064 0.000 2.288 89 Q HA 0.549 4.890 4.340 0.001 0.000 0.258 89 Q C -0.191 175.714 176.000 -0.158 0.000 0.957 89 Q CA -0.471 55.280 55.803 -0.087 0.000 0.919 89 Q CB 0.908 29.607 28.738 -0.065 0.000 1.185 89 Q HN 0.744 nan 8.270 nan 0.000 0.408 90 I N 5.500 125.921 120.570 -0.247 0.000 2.353 90 I HA 0.211 4.381 4.170 0.001 0.000 0.293 90 I C -0.066 175.655 176.117 -0.660 0.000 0.992 90 I CA -1.144 59.878 61.300 -0.464 0.000 1.268 90 I CB 0.926 38.562 38.000 -0.607 0.000 1.387 90 I HN 0.628 nan 8.210 nan 0.000 0.478 91 I N 4.499 124.750 120.570 -0.531 0.000 2.395 91 I HA 0.352 4.523 4.170 0.001 0.000 0.289 91 I C -1.000 174.773 176.117 -0.574 0.000 1.023 91 I CA -0.028 61.024 61.300 -0.413 0.000 1.350 91 I CB 0.018 37.892 38.000 -0.209 0.000 1.409 91 I HN 0.281 nan 8.210 nan 0.000 0.507 92 Y N 3.286 123.497 120.300 -0.148 0.000 2.468 92 Y HA 0.582 5.133 4.550 0.001 0.000 0.342 92 Y C 0.908 176.784 175.900 -0.040 0.000 1.021 92 Y CA -0.825 57.168 58.100 -0.178 0.000 1.079 92 Y CB 2.015 40.370 38.460 -0.174 0.000 1.226 92 Y HN 0.835 nan 8.280 nan 0.000 0.460 93 S N 0.634 116.451 115.700 0.195 0.000 2.608 93 S HA 0.077 4.548 4.470 0.001 0.000 0.261 93 S C 0.942 175.661 174.600 0.198 0.000 1.314 93 S CA -0.642 57.656 58.200 0.163 0.000 0.992 93 S CB 0.971 64.264 63.200 0.156 0.000 0.935 93 S HN 0.743 nan 8.310 nan 0.000 0.564 94 E N 1.076 121.363 120.200 0.145 0.000 2.058 94 E HA -0.137 4.214 4.350 0.001 0.000 0.194 94 E C 1.931 178.630 176.600 0.166 0.000 0.997 94 E CA 1.394 57.879 56.400 0.141 0.000 0.801 94 E CB -0.361 29.405 29.700 0.110 0.000 0.746 94 E HN 0.679 nan 8.360 nan 0.000 0.450 95 K N -0.412 120.081 120.400 0.156 0.000 2.026 95 K HA -0.139 4.181 4.320 0.001 0.000 0.208 95 K C 2.191 178.879 176.600 0.148 0.000 1.048 95 K CA 1.070 57.440 56.287 0.137 0.000 0.929 95 K CB -0.325 32.194 32.500 0.032 0.000 0.713 95 K HN 0.043 nan 8.250 nan 0.000 0.439 96 F N 1.455 121.441 119.950 0.060 0.000 2.046 96 F HA -0.261 4.267 4.527 0.001 0.000 0.297 96 F C 2.658 178.474 175.800 0.028 0.000 1.123 96 F CA 1.636 59.668 58.000 0.053 0.000 1.199 96 F CB -0.057 38.993 39.000 0.083 0.000 0.972 96 F HN -0.079 nan 8.300 nan 0.000 0.474 97 R N 0.245 120.945 120.500 0.333 0.000 2.127 97 R HA -0.218 4.123 4.340 0.001 0.000 0.238 97 R C 1.914 178.305 176.300 0.151 0.000 1.134 97 R CA 2.013 58.232 56.100 0.199 0.000 0.975 97 R CB -0.584 29.824 30.300 0.179 0.000 0.865 97 R HN 0.422 nan 8.270 nan 0.000 0.447 98 D N -0.775 119.714 120.400 0.148 0.000 2.084 98 D HA -0.129 4.511 4.640 0.001 0.000 0.196 98 D C 1.768 178.096 176.300 0.047 0.000 0.985 98 D CA 1.488 55.577 54.000 0.148 0.000 0.826 98 D CB 0.074 40.976 40.800 0.170 0.000 0.978 98 D HN 0.075 nan 8.370 nan 0.000 0.456 99 V N -0.184 119.679 119.914 -0.085 0.000 2.287 99 V HA -0.261 3.860 4.120 0.001 0.000 0.248 99 V C 2.052 177.890 176.094 -0.426 0.000 1.053 99 V CA 1.707 63.763 62.300 -0.407 0.000 1.027 99 V CB -0.807 30.750 31.823 -0.444 0.000 0.646 99 V HN 0.319 nan 8.190 nan 0.000 0.447 100 Y N 0.084 120.256 120.300 -0.213 0.000 2.439 100 Y HA -0.121 4.430 4.550 0.001 0.000 0.292 100 Y C 2.365 178.239 175.900 -0.043 0.000 1.130 100 Y CA 1.274 59.301 58.100 -0.121 0.000 1.254 100 Y CB -0.215 38.150 38.460 -0.158 0.000 1.000 100 Y HN 0.304 nan 8.280 nan 0.000 0.554 101 D N -1.394 119.039 120.400 0.056 0.000 2.178 101 D HA -0.166 4.475 4.640 0.001 0.000 0.202 101 D C 1.531 177.721 176.300 -0.183 0.000 0.974 101 D CA 1.360 55.343 54.000 -0.029 0.000 0.841 101 D CB -0.231 40.561 40.800 -0.012 0.000 0.953 101 D HN 0.342 nan 8.370 nan 0.000 0.478 102 Y N -0.766 119.387 120.300 -0.245 0.000 2.365 102 Y HA -0.001 4.549 4.550 0.001 0.000 0.293 102 Y C 1.952 177.661 175.900 -0.318 0.000 1.119 102 Y CA 0.135 58.031 58.100 -0.340 0.000 1.203 102 Y CB -0.314 37.742 38.460 -0.674 0.000 1.026 102 Y HN -0.092 nan 8.280 nan 0.000 0.549 103 F N 1.073 120.824 119.950 -0.331 0.000 2.102 103 F HA -0.195 4.333 4.527 0.001 0.000 0.298 103 F C 2.220 177.872 175.800 -0.247 0.000 1.105 103 F CA 1.574 59.367 58.000 -0.344 0.000 1.239 103 F CB -0.331 38.363 39.000 -0.510 0.000 0.991 103 F HN -0.180 nan 8.300 nan 0.000 0.474 104 R N 0.157 120.525 120.500 -0.220 0.000 2.105 104 R HA -0.164 4.176 4.340 0.001 0.000 0.239 104 R C 2.473 178.588 176.300 -0.309 0.000 1.135 104 R CA 1.310 57.255 56.100 -0.257 0.000 0.967 104 R CB -0.868 29.379 30.300 -0.087 0.000 0.861 104 R HN 0.425 nan 8.270 nan 0.000 0.442 105 A N 0.521 123.183 122.820 -0.263 0.000 1.858 105 A HA -0.123 4.197 4.320 0.001 0.000 0.216 105 A C 2.350 179.824 177.584 -0.183 0.000 1.190 105 A CA 1.487 53.401 52.037 -0.206 0.000 0.617 105 A CB -0.683 18.188 19.000 -0.214 0.000 0.827 105 A HN 0.123 nan 8.150 nan 0.000 0.443 106 V N 0.198 120.002 119.914 -0.182 0.000 2.343 106 V HA -0.222 3.899 4.120 0.001 0.000 0.247 106 V C 2.495 178.369 176.094 -0.366 0.000 1.051 106 V CA 1.734 63.958 62.300 -0.127 0.000 1.036 106 V CB -0.672 31.159 31.823 0.014 0.000 0.654 106 V HN 0.573 nan 8.190 nan 0.000 0.451 107 L N -0.020 120.759 121.223 -0.740 0.000 2.017 107 L HA -0.220 4.121 4.340 0.001 0.000 0.208 107 L C 2.519 179.120 176.870 -0.448 0.000 1.073 107 L CA 2.278 56.558 54.840 -0.933 0.000 0.745 107 L CB -0.813 40.546 42.059 -1.167 0.000 0.894 107 L HN 0.472 nan 8.230 nan 0.000 0.432 108 Q N -0.247 119.364 119.800 -0.315 0.000 2.226 108 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 108 Q C 1.693 177.630 176.000 -0.105 0.000 0.975 108 Q CA 1.354 57.054 55.803 -0.171 0.000 0.866 108 Q CB 0.136 28.791 28.738 -0.138 0.000 0.915 108 Q HN 0.426 nan 8.270 nan 0.000 0.440 109 R N -0.001 120.440 120.500 -0.098 0.000 2.362 109 R HA 0.023 4.364 4.340 0.001 0.000 0.227 109 R C -0.250 176.054 176.300 0.007 0.000 0.905 109 R CA 0.357 56.437 56.100 -0.033 0.000 1.067 109 R CB 0.467 30.759 30.300 -0.015 0.000 1.078 109 R HN 0.162 nan 8.270 nan 0.000 0.516 110 D N 2.541 122.941 120.400 -0.000 0.000 2.701 110 D HA -0.217 4.423 4.640 0.001 0.000 0.235 110 D C -0.576 175.834 176.300 0.183 0.000 1.155 110 D CA 0.827 54.904 54.000 0.127 0.000 0.649 110 D CB -0.749 40.117 40.800 0.111 0.000 1.050 110 D HN 0.411 nan 8.370 nan 0.000 0.425 111 E N 0.636 120.950 120.200 0.189 0.000 2.166 111 E HA 0.020 4.371 4.350 0.001 0.000 0.279 111 E C 0.200 176.929 176.600 0.215 0.000 1.095 111 E CA -0.411 56.091 56.400 0.169 0.000 0.888 111 E CB 0.421 30.205 29.700 0.140 0.000 1.041 111 E HN 0.065 nan 8.360 nan 0.000 0.414 112 R N 3.325 123.885 120.500 0.100 0.000 4.496 112 R HA 0.108 4.448 4.340 0.001 0.000 0.211 112 R C -0.181 176.123 176.300 0.006 0.000 1.738 112 R CA -0.122 55.987 56.100 0.015 0.000 1.528 112 R CB -0.581 29.704 30.300 -0.025 0.000 1.414 112 R HN 0.418 nan 8.270 nan 0.000 0.812 113 S N -1.283 114.448 115.700 0.052 0.000 2.722 113 S HA 0.313 4.783 4.470 0.001 0.000 0.292 113 S C 0.922 175.560 174.600 0.063 0.000 1.135 113 S CA -0.855 57.363 58.200 0.031 0.000 1.003 113 S CB 2.349 65.557 63.200 0.013 0.000 1.067 113 S HN 0.150 nan 8.310 nan 0.000 0.546 114 E N 0.933 121.157 120.200 0.040 0.000 2.152 114 E HA -0.115 4.235 4.350 0.001 0.000 0.192 114 E C 2.190 178.896 176.600 0.176 0.000 0.983 114 E CA 0.888 57.343 56.400 0.091 0.000 0.818 114 E CB -0.152 29.575 29.700 0.045 0.000 0.758 114 E HN 0.811 nan 8.360 nan 0.000 0.467 115 R N 0.021 120.588 120.500 0.112 0.000 2.115 115 R HA 0.105 4.446 4.340 0.001 0.000 0.226 115 R C 2.196 178.760 176.300 0.440 0.000 1.100 115 R CA 1.166 57.380 56.100 0.191 0.000 0.980 115 R CB -0.389 29.791 30.300 -0.201 0.000 0.875 115 R HN -0.012 nan 8.270 nan 0.000 0.445 116 A N 1.310 124.353 122.820 0.373 0.000 1.898 116 A HA -0.115 4.205 4.320 0.001 0.000 0.216 116 A C 1.972 179.769 177.584 0.354 0.000 1.181 116 A CA 0.958 53.268 52.037 0.455 0.000 0.620 116 A CB -0.677 18.579 19.000 0.427 0.000 0.819 116 A HN 0.429 nan 8.150 nan 0.000 0.442 117 F N 0.986 121.004 119.950 0.112 0.000 2.126 117 F HA -0.166 4.361 4.527 0.001 0.000 0.299 117 F C 2.082 177.894 175.800 0.020 0.000 1.096 117 F CA 2.134 60.145 58.000 0.018 0.000 1.255 117 F CB -0.195 38.781 39.000 -0.039 0.000 0.997 117 F HN 0.141 nan 8.300 nan 0.000 0.479 118 K N -0.322 120.106 120.400 0.045 0.000 2.148 118 K HA -0.146 4.174 4.320 0.001 0.000 0.204 118 K C 1.935 178.524 176.600 -0.018 0.000 1.050 118 K CA 1.289 57.545 56.287 -0.051 0.000 0.942 118 K CB -0.496 32.089 32.500 0.142 0.000 0.724 118 K HN 0.274 nan 8.250 nan 0.000 0.446 119 L N 1.564 122.856 121.223 0.114 0.000 2.083 119 L HA -0.158 4.183 4.340 0.001 0.000 0.209 119 L C 2.287 179.064 176.870 -0.155 0.000 1.083 119 L CA 2.078 56.925 54.840 0.013 0.000 0.752 119 L CB -0.966 41.104 42.059 0.020 0.000 0.899 119 L HN 0.285 nan 8.230 nan 0.000 0.433 120 T N -3.113 111.358 114.554 -0.139 0.000 2.833 120 T HA -0.246 4.105 4.350 0.001 0.000 0.269 120 T C 2.099 176.555 174.700 -0.407 0.000 1.054 120 T CA 1.276 63.215 62.100 -0.268 0.000 1.135 120 T CB -0.572 68.180 68.868 -0.194 0.000 0.869 120 T HN 0.423 nan 8.240 nan 0.000 0.466 121 R N 1.069 121.330 120.500 -0.398 0.000 2.096 121 R HA -0.125 4.215 4.340 0.001 0.000 0.235 121 R C 1.736 177.893 176.300 -0.238 0.000 1.127 121 R CA 1.907 57.801 56.100 -0.344 0.000 0.968 121 R CB -0.341 29.740 30.300 -0.365 0.000 0.861 121 R HN 0.386 nan 8.270 nan 0.000 0.440 122 D N 0.036 120.302 120.400 -0.223 0.000 2.123 122 D HA -0.064 4.577 4.640 0.001 0.000 0.200 122 D C 1.702 177.795 176.300 -0.345 0.000 0.976 122 D CA 1.342 55.219 54.000 -0.205 0.000 0.831 122 D CB -0.232 40.503 40.800 -0.109 0.000 0.974 122 D HN 0.322 nan 8.370 nan 0.000 0.469 123 A N 0.699 123.214 122.820 -0.508 0.000 1.933 123 A HA -0.137 4.183 4.320 0.001 0.000 0.218 123 A C 2.322 179.647 177.584 -0.431 0.000 1.175 123 A CA 0.914 52.518 52.037 -0.723 0.000 0.628 123 A CB -0.691 17.656 19.000 -1.088 0.000 0.814 123 A HN 0.205 nan 8.150 nan 0.000 0.444 124 I N -0.884 119.432 120.570 -0.423 0.000 2.353 124 I HA -0.201 3.969 4.170 0.001 0.000 0.248 124 I C 2.508 178.528 176.117 -0.161 0.000 1.119 124 I CA 1.534 62.624 61.300 -0.349 0.000 1.417 124 I CB -0.252 37.440 38.000 -0.515 0.000 1.078 124 I HN 0.517 nan 8.210 nan 0.000 0.421 125 E N 1.283 121.393 120.200 -0.151 0.000 2.150 125 E HA -0.186 4.165 4.350 0.001 0.000 0.193 125 E C 2.298 178.857 176.600 -0.069 0.000 0.985 125 E CA 0.909 57.258 56.400 -0.084 0.000 0.814 125 E CB 0.116 29.767 29.700 -0.082 0.000 0.752 125 E HN 0.481 nan 8.360 nan 0.000 0.466 126 L N -0.040 121.100 121.223 -0.139 0.000 2.179 126 L HA 0.002 4.343 4.340 0.001 0.000 0.208 126 L C 0.757 177.678 176.870 0.086 0.000 1.096 126 L CA 0.434 55.197 54.840 -0.128 0.000 0.779 126 L CB 0.100 41.785 42.059 -0.623 0.000 0.922 126 L HN 0.085 nan 8.230 nan 0.000 0.443 127 N N -0.803 117.926 118.700 0.049 0.000 2.932 127 N HA 0.204 4.945 4.740 0.001 0.000 0.242 127 N C -0.021 175.541 175.510 0.087 0.000 1.351 127 N CA 0.149 53.271 53.050 0.121 0.000 0.785 127 N CB 1.176 39.765 38.487 0.170 0.000 1.501 127 N HN 0.008 nan 8.380 nan 0.000 0.584 128 A N 1.968 124.868 122.820 0.134 0.000 2.239 128 A HA 0.305 4.625 4.320 0.001 0.000 0.209 128 A C 1.588 179.415 177.584 0.406 0.000 1.171 128 A CA 1.136 53.344 52.037 0.284 0.000 0.768 128 A CB -0.176 18.985 19.000 0.268 0.000 0.790 128 A HN 0.660 nan 8.150 nan 0.000 0.478 129 A N -0.354 122.619 122.820 0.254 0.000 2.275 129 A HA 0.122 4.443 4.320 0.001 0.000 0.212 129 A C 0.882 178.625 177.584 0.264 0.000 1.201 129 A CA -0.211 51.979 52.037 0.255 0.000 0.843 129 A CB -0.306 18.807 19.000 0.188 0.000 0.873 129 A HN 0.373 nan 8.150 nan 0.000 0.492 130 N N 1.005 119.828 118.700 0.204 0.000 2.448 130 N HA 0.085 4.826 4.740 0.001 0.000 0.250 130 N C 0.758 176.375 175.510 0.177 0.000 1.136 130 N CA -0.240 52.847 53.050 0.061 0.000 0.953 130 N CB 0.204 38.660 38.487 -0.053 0.000 1.251 130 N HN 0.521 nan 8.380 nan 0.000 0.502 131 Y N 1.995 122.465 120.300 0.284 0.000 2.333 131 Y HA -0.081 4.470 4.550 0.001 0.000 0.290 131 Y C 1.780 177.896 175.900 0.360 0.000 1.144 131 Y CA 0.909 59.213 58.100 0.340 0.000 1.228 131 Y CB -0.856 37.731 38.460 0.211 0.000 0.985 131 Y HN 0.221 nan 8.280 nan 0.000 0.542 132 T N 0.451 114.950 114.554 -0.093 0.000 2.821 132 T HA -0.130 4.221 4.350 0.001 0.000 0.267 132 T C 2.053 176.955 174.700 0.338 0.000 1.046 132 T CA 1.586 63.793 62.100 0.180 0.000 1.139 132 T CB -0.626 68.267 68.868 0.041 0.000 0.871 132 T HN 0.288 nan 8.240 nan 0.000 0.454 133 V N -0.092 119.901 119.914 0.132 0.000 2.343 133 V HA -0.178 3.943 4.120 0.001 0.000 0.247 133 V C 2.069 178.203 176.094 0.066 0.000 1.051 133 V CA 1.452 63.739 62.300 -0.022 0.000 1.036 133 V CB -0.710 30.804 31.823 -0.515 0.000 0.654 133 V HN 0.607 nan 8.190 nan 0.000 0.451 134 W N -0.597 120.797 121.300 0.158 0.000 2.363 134 W HA -0.164 4.497 4.660 0.001 0.000 0.296 134 W C 2.650 179.348 176.519 0.299 0.000 1.212 134 W CA 1.602 59.033 57.345 0.143 0.000 1.260 134 W CB -0.500 29.026 29.460 0.112 0.000 1.131 134 W HN 0.379 nan 8.180 nan 0.000 0.530 135 H N -0.936 118.440 119.070 0.509 0.000 2.321 135 H HA -0.249 4.308 4.556 0.001 0.000 0.300 135 H C 1.952 177.540 175.328 0.434 0.000 1.087 135 H CA 2.076 58.395 56.048 0.451 0.000 1.319 135 H CB -0.972 29.041 29.762 0.419 0.000 1.379 135 H HN 0.093 nan 8.280 nan 0.000 0.501 136 F N 1.419 121.433 119.950 0.108 0.000 2.126 136 F HA -0.121 4.407 4.527 0.001 0.000 0.299 136 F C 2.816 178.684 175.800 0.113 0.000 1.096 136 F CA 1.864 59.884 58.000 0.033 0.000 1.255 136 F CB -0.453 38.651 39.000 0.172 0.000 0.997 136 F HN 0.134 nan 8.300 nan 0.000 0.479 137 R N 0.184 120.793 120.500 0.182 0.000 2.096 137 R HA -0.148 4.192 4.340 0.001 0.000 0.235 137 R C 2.400 178.846 176.300 0.243 0.000 1.127 137 R CA 1.481 57.671 56.100 0.150 0.000 0.968 137 R CB -0.190 30.173 30.300 0.105 0.000 0.861 137 R HN 0.258 nan 8.270 nan 0.000 0.440 138 R N -0.350 120.335 120.500 0.309 0.000 2.090 138 R HA -0.045 4.295 4.340 0.001 0.000 0.228 138 R C 2.261 178.718 176.300 0.261 0.000 1.110 138 R CA 1.245 57.587 56.100 0.404 0.000 0.973 138 R CB -0.140 30.424 30.300 0.440 0.000 0.869 138 R HN 0.099 nan 8.270 nan 0.000 0.440 139 V N 1.717 121.644 119.914 0.021 0.000 2.295 139 V HA -0.245 3.876 4.120 0.001 0.000 0.246 139 V C 2.313 178.326 176.094 -0.134 0.000 1.049 139 V CA 1.698 63.948 62.300 -0.084 0.000 1.024 139 V CB -0.407 31.288 31.823 -0.214 0.000 0.648 139 V HN 0.288 nan 8.190 nan 0.000 0.447 140 L N -0.907 120.178 121.223 -0.229 0.000 2.093 140 L HA -0.166 4.175 4.340 0.001 0.000 0.208 140 L C 2.435 179.206 176.870 -0.165 0.000 1.085 140 L CA 1.324 56.036 54.840 -0.214 0.000 0.755 140 L CB -0.584 41.374 42.059 -0.169 0.000 0.904 140 L HN 0.299 nan 8.230 nan 0.000 0.435 141 L N -0.699 120.508 121.223 -0.027 0.000 2.043 141 L HA -0.240 4.101 4.340 0.001 0.000 0.212 141 L C 2.997 179.802 176.870 -0.109 0.000 1.075 141 L CA 1.175 55.994 54.840 -0.036 0.000 0.752 141 L CB -0.496 41.724 42.059 0.268 0.000 0.891 141 L HN 0.281 nan 8.230 nan 0.000 0.432 142 R N -0.318 120.120 120.500 -0.103 0.000 2.055 142 R HA -0.072 4.268 4.340 0.001 0.000 0.228 142 R C 2.462 178.662 176.300 -0.167 0.000 1.143 142 R CA 1.612 57.592 56.100 -0.201 0.000 0.945 142 R CB -0.536 29.639 30.300 -0.209 0.000 0.841 142 R HN 0.243 nan 8.270 nan 0.000 0.429 143 S N 1.351 116.968 115.700 -0.140 0.000 2.374 143 S HA -0.115 4.355 4.470 0.001 0.000 0.227 143 S C 1.796 176.313 174.600 -0.138 0.000 1.037 143 S CA 1.226 59.352 58.200 -0.125 0.000 1.024 143 S CB -0.154 62.977 63.200 -0.115 0.000 0.861 143 S HN 0.299 nan 8.310 nan 0.000 0.456 144 L N 0.589 121.702 121.223 -0.183 0.000 2.592 144 L HA 0.217 4.558 4.340 0.001 0.000 0.227 144 L C 0.187 176.940 176.870 -0.195 0.000 1.127 144 L CA -0.008 54.713 54.840 -0.199 0.000 0.884 144 L CB -0.541 41.348 42.059 -0.283 0.000 1.065 144 L HN 0.228 nan 8.230 nan 0.000 0.457 145 Q N 1.414 121.106 119.800 -0.180 0.000 2.443 145 Q HA -0.166 4.174 4.340 0.001 0.000 0.337 145 Q C -0.372 175.532 176.000 -0.159 0.000 1.401 145 Q CA 0.584 56.293 55.803 -0.158 0.000 0.943 145 Q CB -0.680 27.983 28.738 -0.125 0.000 1.177 145 Q HN 0.323 nan 8.270 nan 0.000 0.394 146 K N 0.699 120.980 120.400 -0.197 0.000 2.168 146 K HA 0.132 4.452 4.320 0.001 0.000 0.258 146 K C 0.085 176.631 176.600 -0.090 0.000 1.010 146 K CA -0.569 55.600 56.287 -0.197 0.000 0.929 146 K CB 0.472 32.773 32.500 -0.330 0.000 0.998 146 K HN 0.136 nan 8.250 nan 0.000 0.479 147 D N 2.071 122.435 120.400 -0.061 0.000 2.342 147 D HA 0.009 4.649 4.640 0.001 0.000 0.260 147 D C 0.980 177.296 176.300 0.027 0.000 1.278 147 D CA 0.094 54.084 54.000 -0.016 0.000 0.910 147 D CB 0.298 41.090 40.800 -0.014 0.000 1.079 147 D HN 0.358 nan 8.370 nan 0.000 0.496 148 L N 2.857 124.110 121.223 0.050 0.000 2.201 148 L HA -0.154 4.186 4.340 0.001 0.000 0.212 148 L C 2.068 178.981 176.870 0.072 0.000 1.105 148 L CA 0.647 55.547 54.840 0.100 0.000 0.775 148 L CB -0.205 41.940 42.059 0.144 0.000 0.913 148 L HN 0.422 nan 8.230 nan 0.000 0.440 149 Q N 0.221 120.047 119.800 0.043 0.000 2.224 149 Q HA -0.220 4.120 4.340 0.001 0.000 0.203 149 Q C 1.966 177.984 176.000 0.029 0.000 0.970 149 Q CA 1.310 57.128 55.803 0.025 0.000 0.865 149 Q CB 0.041 28.787 28.738 0.012 0.000 0.922 149 Q HN 0.310 nan 8.270 nan 0.000 0.445 150 E N 0.003 120.228 120.200 0.041 0.000 2.072 150 E HA -0.167 4.184 4.350 0.001 0.000 0.190 150 E C 1.595 178.253 176.600 0.097 0.000 0.982 150 E CA 1.256 57.686 56.400 0.051 0.000 0.803 150 E CB -0.130 29.592 29.700 0.037 0.000 0.755 150 E HN 0.299 nan 8.360 nan 0.000 0.453 151 E N -0.563 119.714 120.200 0.128 0.000 2.153 151 E HA -0.126 4.225 4.350 0.001 0.000 0.194 151 E C 1.781 178.489 176.600 0.179 0.000 0.988 151 E CA 1.151 57.682 56.400 0.219 0.000 0.811 151 E CB -0.138 29.712 29.700 0.249 0.000 0.746 151 E HN 0.234 nan 8.360 nan 0.000 0.466 152 M N 0.591 120.230 119.600 0.066 0.000 2.159 152 M HA -0.115 4.366 4.480 0.001 0.000 0.263 152 M C 1.516 177.785 176.300 -0.052 0.000 1.063 152 M CA 1.151 56.431 55.300 -0.033 0.000 1.110 152 M CB -0.948 31.614 32.600 -0.063 0.000 1.374 152 M HN 0.164 nan 8.290 nan 0.000 0.411 153 N N -0.335 118.372 118.700 0.012 0.000 2.142 153 N HA -0.182 4.559 4.740 0.001 0.000 0.186 153 N C 1.680 177.221 175.510 0.052 0.000 1.023 153 N CA 1.096 54.151 53.050 0.008 0.000 0.852 153 N CB -0.737 37.771 38.487 0.035 0.000 0.998 153 N HN 0.366 nan 8.380 nan 0.000 0.424 154 Y N 1.605 121.895 120.300 -0.017 0.000 2.070 154 Y HA -0.154 4.397 4.550 0.001 0.000 0.280 154 Y C 2.315 178.211 175.900 -0.005 0.000 1.148 154 Y CA 1.170 59.273 58.100 0.005 0.000 1.125 154 Y CB -0.723 37.769 38.460 0.053 0.000 0.975 154 Y HN -0.069 nan 8.280 nan 0.000 0.492 155 I N 0.403 120.931 120.570 -0.069 0.000 2.361 155 I HA -0.277 3.893 4.170 0.001 0.000 0.251 155 I C 2.218 178.129 176.117 -0.344 0.000 1.133 155 I CA 1.221 62.376 61.300 -0.241 0.000 1.413 155 I CB -0.619 37.316 38.000 -0.107 0.000 1.073 155 I HN 0.381 nan 8.210 nan 0.000 0.424 156 I N 0.091 120.468 120.570 -0.322 0.000 2.286 156 I HA -0.288 3.882 4.170 0.001 0.000 0.248 156 I C 2.491 178.519 176.117 -0.147 0.000 1.115 156 I CA 1.318 62.395 61.300 -0.373 0.000 1.392 156 I CB -0.700 37.099 38.000 -0.335 0.000 1.065 156 I HN 0.278 nan 8.210 nan 0.000 0.418 157 A N 1.092 123.830 122.820 -0.138 0.000 1.897 157 A HA -0.114 4.206 4.320 0.001 0.000 0.215 157 A C 2.226 179.724 177.584 -0.144 0.000 1.181 157 A CA 0.949 52.929 52.037 -0.096 0.000 0.620 157 A CB -0.427 18.532 19.000 -0.067 0.000 0.821 157 A HN 0.242 nan 8.150 nan 0.000 0.443 158 I N 0.226 120.644 120.570 -0.253 0.000 2.163 158 I HA -0.248 3.923 4.170 0.001 0.000 0.243 158 I C 2.415 178.401 176.117 -0.219 0.000 1.085 158 I CA 1.501 62.650 61.300 -0.253 0.000 1.347 158 I CB -1.118 36.678 38.000 -0.340 0.000 1.044 158 I HN 0.303 nan 8.210 nan 0.000 0.408 159 I N 0.614 121.013 120.570 -0.285 0.000 2.361 159 I HA -0.270 3.901 4.170 0.001 0.000 0.251 159 I C 2.366 178.374 176.117 -0.181 0.000 1.133 159 I CA 1.219 62.314 61.300 -0.343 0.000 1.413 159 I CB -0.335 37.353 38.000 -0.520 0.000 1.073 159 I HN 0.281 nan 8.210 nan 0.000 0.424 160 E N 0.536 120.684 120.200 -0.087 0.000 2.150 160 E HA -0.224 4.127 4.350 0.001 0.000 0.193 160 E C 1.926 178.495 176.600 -0.051 0.000 0.985 160 E CA 1.010 57.379 56.400 -0.050 0.000 0.814 160 E CB 0.044 29.738 29.700 -0.010 0.000 0.752 160 E HN 0.517 nan 8.360 nan 0.000 0.466 161 E N 0.071 120.233 120.200 -0.062 0.000 2.230 161 E HA -0.035 4.316 4.350 0.001 0.000 0.192 161 E C 0.265 176.842 176.600 -0.039 0.000 0.987 161 E CA 0.519 56.894 56.400 -0.043 0.000 0.841 161 E CB 0.400 30.074 29.700 -0.042 0.000 0.783 161 E HN 0.130 nan 8.360 nan 0.000 0.481 162 Q N 0.262 120.022 119.800 -0.067 0.000 3.230 162 Q HA 0.126 4.467 4.340 0.001 0.000 0.303 162 Q C -2.203 173.748 176.000 -0.081 0.000 0.884 162 Q CA -1.147 54.623 55.803 -0.055 0.000 0.859 162 Q CB 1.406 30.115 28.738 -0.049 0.000 1.432 162 Q HN 0.089 nan 8.270 nan 0.000 0.403 163 P HA -0.103 nan 4.420 nan 0.000 0.234 163 P C 0.302 177.706 177.300 0.174 0.000 1.167 163 P CA 0.733 63.885 63.100 0.087 0.000 0.763 163 P CB 0.441 32.200 31.700 0.100 0.000 0.835 164 K N -0.260 120.146 120.400 0.010 0.000 2.455 164 K HA 0.150 4.470 4.320 0.001 0.000 0.206 164 K C 0.424 176.851 176.600 -0.288 0.000 1.027 164 K CA -0.323 55.902 56.287 -0.104 0.000 1.113 164 K CB 0.017 32.552 32.500 0.058 0.000 0.850 164 K HN 0.103 nan 8.250 nan 0.000 0.503 165 N N 0.606 119.170 118.700 -0.227 0.000 2.434 165 N HA 0.052 4.792 4.740 0.001 0.000 0.272 165 N C 0.522 175.945 175.510 -0.145 0.000 1.040 165 N CA 0.020 52.998 53.050 -0.120 0.000 0.956 165 N CB 0.599 39.050 38.487 -0.060 0.000 1.108 165 N HN -0.055 nan 8.380 nan 0.000 0.481 166 Y N 2.511 122.814 120.300 0.005 0.000 2.200 166 Y HA -0.159 4.391 4.550 0.001 0.000 0.290 166 Y C 2.075 178.014 175.900 0.065 0.000 1.137 166 Y CA 1.311 59.471 58.100 0.100 0.000 1.163 166 Y CB 0.169 38.709 38.460 0.134 0.000 0.988 166 Y HN 0.574 nan 8.280 nan 0.000 0.518 167 Q N -0.285 119.603 119.800 0.146 0.000 2.124 167 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 167 Q C 2.515 178.267 176.000 -0.413 0.000 0.977 167 Q CA 1.928 57.699 55.803 -0.054 0.000 0.850 167 Q CB -0.869 27.846 28.738 -0.037 0.000 0.901 167 Q HN 0.552 nan 8.270 nan 0.000 0.429 168 V N -3.489 116.136 119.914 -0.483 0.000 2.453 168 V HA -0.139 3.982 4.120 0.001 0.000 0.247 168 V C 1.591 177.387 176.094 -0.497 0.000 1.048 168 V CA 1.261 63.135 62.300 -0.709 0.000 1.049 168 V CB -0.987 30.465 31.823 -0.618 0.000 0.672 168 V HN 0.340 nan 8.190 nan 0.000 0.457 169 W N 0.283 121.429 121.300 -0.258 0.000 2.418 169 W HA 0.008 4.669 4.660 0.001 0.000 0.292 169 W C 2.679 179.118 176.519 -0.134 0.000 1.213 169 W CA 1.484 58.712 57.345 -0.195 0.000 1.283 169 W CB -0.469 28.925 29.460 -0.110 0.000 1.119 169 W HN 0.438 nan 8.180 nan 0.000 0.542 170 H N -1.497 117.600 119.070 0.045 0.000 2.357 170 H HA -0.211 4.346 4.556 0.001 0.000 0.301 170 H C 2.071 177.328 175.328 -0.117 0.000 1.082 170 H CA 2.438 58.472 56.048 -0.024 0.000 1.342 170 H CB -0.531 29.234 29.762 0.005 0.000 1.389 170 H HN 0.160 nan 8.280 nan 0.000 0.511 171 H N 0.289 119.114 119.070 -0.409 0.000 2.321 171 H HA -0.058 4.499 4.556 0.001 0.000 0.300 171 H C 2.610 177.682 175.328 -0.426 0.000 1.087 171 H CA 2.046 57.808 56.048 -0.476 0.000 1.319 171 H CB -0.093 29.309 29.762 -0.599 0.000 1.379 171 H HN 0.237 nan 8.280 nan 0.000 0.501 172 R N 0.221 120.511 120.500 -0.350 0.000 2.096 172 R HA -0.138 4.202 4.340 0.001 0.000 0.235 172 R C 2.524 178.683 176.300 -0.234 0.000 1.127 172 R CA 1.566 57.466 56.100 -0.334 0.000 0.968 172 R CB -0.150 29.920 30.300 -0.384 0.000 0.861 172 R HN 0.309 nan 8.270 nan 0.000 0.440 173 R N -0.022 120.349 120.500 -0.214 0.000 2.096 173 R HA -0.084 4.256 4.340 0.001 0.000 0.235 173 R C 2.040 178.083 176.300 -0.429 0.000 1.127 173 R CA 1.434 57.343 56.100 -0.318 0.000 0.968 173 R CB -0.093 29.907 30.300 -0.499 0.000 0.861 173 R HN 0.099 nan 8.270 nan 0.000 0.440 174 V N 1.275 120.839 119.914 -0.583 0.000 2.343 174 V HA -0.242 3.878 4.120 0.001 0.000 0.247 174 V C 2.342 177.935 176.094 -0.834 0.000 1.051 174 V CA 1.620 63.482 62.300 -0.730 0.000 1.036 174 V CB -0.381 30.885 31.823 -0.929 0.000 0.654 174 V HN 0.341 nan 8.190 nan 0.000 0.451 175 L N -0.446 120.359 121.223 -0.696 0.000 2.017 175 L HA -0.159 4.182 4.340 0.001 0.000 0.208 175 L C 2.494 179.323 176.870 -0.068 0.000 1.073 175 L CA 1.287 55.882 54.840 -0.408 0.000 0.745 175 L CB -0.679 41.189 42.059 -0.318 0.000 0.894 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 V N -0.137 119.777 119.914 0.000 0.000 2.407 176 V HA -0.274 3.846 4.120 0.001 0.000 0.248 176 V C 2.330 178.634 176.094 0.350 0.000 1.055 176 V CA 1.755 64.166 62.300 0.184 0.000 1.049 176 V CB -0.521 31.498 31.823 0.327 0.000 0.662 176 V HN 0.463 nan 8.190 nan 0.000 0.455 177 E N -1.025 119.385 120.200 0.350 0.000 2.077 177 E HA -0.221 4.130 4.350 0.001 0.000 0.193 177 E C 2.112 178.961 176.600 0.415 0.000 0.989 177 E CA 1.565 58.218 56.400 0.421 0.000 0.800 177 E CB -0.185 29.691 29.700 0.294 0.000 0.746 177 E HN 0.643 nan 8.360 nan 0.000 0.452 178 W N 0.795 122.170 121.300 0.125 0.000 2.355 178 W HA -0.089 4.571 4.660 0.001 0.000 0.309 178 W C 1.980 178.544 176.519 0.076 0.000 1.206 178 W CA 0.749 58.140 57.345 0.077 0.000 1.284 178 W CB -0.886 28.593 29.460 0.032 0.000 1.145 178 W HN 0.101 nan 8.180 nan 0.000 0.502 179 L N 0.266 121.680 121.223 0.319 0.000 2.313 179 L HA -0.055 4.286 4.340 0.001 0.000 0.214 179 L C 1.192 178.165 176.870 0.172 0.000 1.119 179 L CA 0.707 55.661 54.840 0.189 0.000 0.809 179 L CB -0.642 41.490 42.059 0.123 0.000 0.933 179 L HN -0.149 nan 8.230 nan 0.000 0.449 180 K N 0.891 121.444 120.400 0.256 0.000 3.016 180 K HA -0.225 4.096 4.320 0.001 0.000 0.262 180 K C -0.272 176.434 176.600 0.176 0.000 1.043 180 K CA 0.835 57.328 56.287 0.342 0.000 0.761 180 K CB -1.709 30.945 32.500 0.258 0.000 1.230 180 K HN 0.390 nan 8.250 nan 0.000 0.485 181 D N 0.189 120.583 120.400 -0.010 0.000 2.462 181 D HA 0.260 4.900 4.640 0.001 0.000 0.245 181 D C -1.728 174.361 176.300 -0.352 0.000 1.122 181 D CA -1.904 52.006 54.000 -0.150 0.000 0.864 181 D CB 1.262 42.029 40.800 -0.055 0.000 1.098 181 D HN -0.069 nan 8.370 nan 0.000 0.541 182 P HA 0.060 nan 4.420 nan 0.000 0.274 182 P C 0.883 178.001 177.300 -0.303 0.000 1.352 182 P CA -0.022 62.708 63.100 -0.617 0.000 0.947 182 P CB 0.333 31.339 31.700 -1.157 0.000 1.437 183 S N 0.137 115.711 115.700 -0.211 0.000 2.420 183 S HA -0.228 4.243 4.470 0.001 0.000 0.237 183 S C 1.937 176.485 174.600 -0.087 0.000 1.023 183 S CA 1.169 59.294 58.200 -0.126 0.000 0.991 183 S CB -0.912 62.236 63.200 -0.088 0.000 0.792 183 S HN 0.240 nan 8.310 nan 0.000 0.488 184 Q N -0.088 119.664 119.800 -0.079 0.000 2.339 184 Q HA 0.065 4.406 4.340 0.001 0.000 0.205 184 Q C 1.981 177.994 176.000 0.021 0.000 0.925 184 Q CA 0.444 56.226 55.803 -0.035 0.000 0.898 184 Q CB 0.061 28.766 28.738 -0.055 0.000 1.013 184 Q HN 0.489 nan 8.270 nan 0.000 0.504 185 E N 1.302 121.511 120.200 0.014 0.000 2.035 185 E HA -0.228 4.123 4.350 0.001 0.000 0.204 185 E C 2.032 178.699 176.600 0.113 0.000 1.025 185 E CA 1.181 57.657 56.400 0.125 0.000 0.835 185 E CB -0.529 29.223 29.700 0.087 0.000 0.764 185 E HN 0.359 nan 8.360 nan 0.000 0.457 186 L N 0.647 121.859 121.223 -0.019 0.000 2.079 186 L HA -0.198 4.142 4.340 0.001 0.000 0.210 186 L C 2.637 179.437 176.870 -0.117 0.000 1.081 186 L CA 1.447 56.223 54.840 -0.107 0.000 0.752 186 L CB -0.402 41.556 42.059 -0.168 0.000 0.896 186 L HN 0.217 nan 8.230 nan 0.000 0.433 187 E N -0.149 120.026 120.200 -0.041 0.000 2.112 187 E HA -0.210 4.140 4.350 0.001 0.000 0.190 187 E C 2.132 178.743 176.600 0.018 0.000 0.979 187 E CA 0.627 57.010 56.400 -0.028 0.000 0.814 187 E CB 0.019 29.719 29.700 -0.000 0.000 0.762 187 E HN 0.372 nan 8.360 nan 0.000 0.460 188 F N 1.539 121.456 119.950 -0.055 0.000 2.102 188 F HA -0.144 4.383 4.527 0.001 0.000 0.298 188 F C 1.885 177.669 175.800 -0.028 0.000 1.105 188 F CA 1.414 59.388 58.000 -0.043 0.000 1.239 188 F CB -0.279 38.697 39.000 -0.040 0.000 0.991 188 F HN -0.035 nan 8.300 nan 0.000 0.474 189 I N 0.469 120.928 120.570 -0.186 0.000 2.286 189 I HA -0.289 3.882 4.170 0.001 0.000 0.248 189 I C 2.685 178.617 176.117 -0.308 0.000 1.115 189 I CA 1.172 62.304 61.300 -0.280 0.000 1.392 189 I CB -0.956 36.986 38.000 -0.098 0.000 1.065 189 I HN 0.270 nan 8.210 nan 0.000 0.418 190 A N 0.464 123.144 122.820 -0.233 0.000 1.933 190 A HA -0.233 4.087 4.320 0.001 0.000 0.218 190 A C 1.937 179.451 177.584 -0.117 0.000 1.175 190 A CA 1.997 53.952 52.037 -0.136 0.000 0.628 190 A CB -0.504 18.440 19.000 -0.093 0.000 0.814 190 A HN 0.353 nan 8.150 nan 0.000 0.444 191 D N 0.064 120.361 120.400 -0.170 0.000 2.097 191 D HA -0.102 4.539 4.640 0.001 0.000 0.197 191 D C 1.922 178.106 176.300 -0.193 0.000 0.984 191 D CA 0.923 54.832 54.000 -0.152 0.000 0.826 191 D CB -0.274 40.440 40.800 -0.143 0.000 0.973 191 D HN 0.326 nan 8.370 nan 0.000 0.460 192 I N 1.012 121.383 120.570 -0.331 0.000 2.226 192 I HA -0.186 3.984 4.170 0.001 0.000 0.245 192 I C 2.374 178.397 176.117 -0.157 0.000 1.100 192 I CA 0.727 61.869 61.300 -0.263 0.000 1.374 192 I CB -0.888 36.918 38.000 -0.322 0.000 1.057 192 I HN 0.058 nan 8.210 nan 0.000 0.413 193 L N 0.565 121.674 121.223 -0.191 0.000 2.549 193 L HA -0.148 4.193 4.340 0.001 0.000 0.229 193 L C 1.887 178.725 176.870 -0.053 0.000 1.158 193 L CA 0.484 55.234 54.840 -0.150 0.000 0.842 193 L CB -0.558 41.362 42.059 -0.232 0.000 0.952 193 L HN 0.310 nan 8.230 nan 0.000 0.452 194 N N -0.249 118.418 118.700 -0.054 0.000 2.416 194 N HA -0.089 4.652 4.740 0.001 0.000 0.177 194 N C 1.660 177.163 175.510 -0.011 0.000 1.036 194 N CA 0.753 53.790 53.050 -0.021 0.000 0.901 194 N CB 0.232 38.706 38.487 -0.022 0.000 0.976 194 N HN 0.489 nan 8.380 nan 0.000 0.444 195 Q N -0.572 119.215 119.800 -0.021 0.000 2.302 195 Q HA 0.042 4.383 4.340 0.001 0.000 0.202 195 Q C -0.449 175.560 176.000 0.015 0.000 0.936 195 Q CA 0.626 56.427 55.803 -0.004 0.000 0.886 195 Q CB 0.586 29.317 28.738 -0.012 0.000 0.986 195 Q HN 0.068 nan 8.270 nan 0.000 0.487 196 D N -1.266 119.145 120.400 0.018 0.000 2.333 196 D HA 0.201 4.842 4.640 0.001 0.000 0.225 196 D C -0.568 175.771 176.300 0.065 0.000 1.345 196 D CA -0.163 53.867 54.000 0.049 0.000 0.971 196 D CB 0.892 41.729 40.800 0.060 0.000 1.451 196 D HN 0.013 nan 8.370 nan 0.000 0.561 197 A N 3.477 126.357 122.820 0.099 0.000 2.248 197 A HA -0.042 4.279 4.320 0.001 0.000 0.210 197 A C 1.350 179.154 177.584 0.367 0.000 1.174 197 A CA 0.885 53.029 52.037 0.179 0.000 0.750 197 A CB 0.029 19.125 19.000 0.160 0.000 0.780 197 A HN 0.450 nan 8.150 nan 0.000 0.478 198 K N -0.299 120.269 120.400 0.280 0.000 2.447 198 K HA 0.078 4.398 4.320 0.001 0.000 0.205 198 K C 0.114 176.899 176.600 0.309 0.000 1.059 198 K CA -0.412 56.073 56.287 0.330 0.000 1.065 198 K CB 0.277 32.888 32.500 0.185 0.000 0.885 198 K HN 0.299 nan 8.250 nan 0.000 0.545 199 N N 1.557 120.384 118.700 0.212 0.000 2.394 199 N HA -0.150 4.591 4.740 0.001 0.000 0.277 199 N C 0.497 176.091 175.510 0.141 0.000 1.346 199 N CA 0.533 53.665 53.050 0.136 0.000 0.910 199 N CB 0.166 38.684 38.487 0.051 0.000 1.201 199 N HN 0.192 nan 8.380 nan 0.000 0.488 200 Y N 4.664 124.953 120.300 -0.018 0.000 2.207 200 Y HA -0.258 4.293 4.550 0.001 0.000 0.287 200 Y C 2.086 177.819 175.900 -0.280 0.000 1.156 200 Y CA 1.731 59.769 58.100 -0.103 0.000 1.182 200 Y CB 0.029 38.359 38.460 -0.217 0.000 0.979 200 Y HN 0.713 nan 8.280 nan 0.000 0.521 201 H N -1.273 117.659 119.070 -0.229 0.000 2.352 201 H HA -0.153 4.404 4.556 0.001 0.000 0.299 201 H C 2.338 177.028 175.328 -1.064 0.000 1.097 201 H CA 1.305 56.909 56.048 -0.740 0.000 1.311 201 H CB -0.661 28.374 29.762 -1.212 0.000 1.377 201 H HN 0.484 nan 8.280 nan 0.000 0.504 202 A N 0.749 123.106 122.820 -0.772 0.000 1.902 202 A HA -0.166 4.154 4.320 0.001 0.000 0.217 202 A C 2.275 179.581 177.584 -0.462 0.000 1.181 202 A CA 1.239 52.849 52.037 -0.712 0.000 0.623 202 A CB -1.127 17.598 19.000 -0.459 0.000 0.818 202 A HN 0.435 nan 8.150 nan 0.000 0.443 203 W N -0.426 120.699 121.300 -0.293 0.000 2.388 203 W HA -0.087 4.573 4.660 0.001 0.000 0.294 203 W C 2.622 178.962 176.519 -0.299 0.000 1.212 203 W CA 1.288 58.472 57.345 -0.269 0.000 1.271 203 W CB -0.121 29.139 29.460 -0.334 0.000 1.126 203 W HN 0.477 nan 8.180 nan 0.000 0.535 204 Q N -0.442 119.274 119.800 -0.139 0.000 2.050 204 Q HA -0.290 4.050 4.340 0.001 0.000 0.202 204 Q C 2.083 178.092 176.000 0.015 0.000 0.980 204 Q CA 2.039 57.778 55.803 -0.107 0.000 0.840 204 Q CB -0.340 28.341 28.738 -0.094 0.000 0.898 204 Q HN 0.380 nan 8.270 nan 0.000 0.424 205 H N -0.076 118.929 119.070 -0.108 0.000 2.353 205 H HA -0.041 4.516 4.556 0.001 0.000 0.300 205 H C 2.072 177.509 175.328 0.182 0.000 1.090 205 H CA 1.878 57.979 56.048 0.088 0.000 1.327 205 H CB 0.130 29.945 29.762 0.089 0.000 1.383 205 H HN 0.100 nan 8.280 nan 0.000 0.508 206 R N 0.049 120.593 120.500 0.073 0.000 2.081 206 R HA -0.142 4.199 4.340 0.001 0.000 0.235 206 R C 2.245 178.543 176.300 -0.004 0.000 1.131 206 R CA 1.869 57.977 56.100 0.013 0.000 0.960 206 R CB 0.013 30.284 30.300 -0.048 0.000 0.856 206 R HN 0.530 nan 8.270 nan 0.000 0.436 207 Q N -1.070 118.706 119.800 -0.040 0.000 2.119 207 Q HA -0.218 4.122 4.340 0.001 0.000 0.201 207 Q C 1.733 177.760 176.000 0.045 0.000 0.972 207 Q CA 1.582 57.297 55.803 -0.146 0.000 0.847 207 Q CB -0.246 28.168 28.738 -0.541 0.000 0.903 207 Q HN 0.462 nan 8.270 nan 0.000 0.433 208 W N 1.104 122.352 121.300 -0.086 0.000 2.335 208 W HA -0.224 4.437 4.660 0.001 0.000 0.311 208 W C 1.849 178.348 176.519 -0.033 0.000 1.213 208 W CA 1.458 58.776 57.345 -0.045 0.000 1.274 208 W CB -0.449 28.965 29.460 -0.076 0.000 1.148 208 W HN -0.178 nan 8.180 nan 0.000 0.498 209 V N 1.536 121.322 119.914 -0.213 0.000 2.255 209 V HA -0.358 3.763 4.120 0.001 0.000 0.247 209 V C 2.335 178.253 176.094 -0.294 0.000 1.051 209 V CA 2.368 64.444 62.300 -0.373 0.000 1.018 209 V CB -1.074 30.647 31.823 -0.170 0.000 0.641 209 V HN 0.247 nan 8.190 nan 0.000 0.445 210 I N -0.478 119.928 120.570 -0.274 0.000 2.208 210 I HA -0.349 3.822 4.170 0.001 0.000 0.245 210 I C 2.656 178.371 176.117 -0.669 0.000 1.097 210 I CA 1.999 63.011 61.300 -0.480 0.000 1.363 210 I CB -0.326 37.386 38.000 -0.479 0.000 1.051 210 I HN 0.382 nan 8.210 nan 0.000 0.413 211 Q N 0.613 120.178 119.800 -0.391 0.000 2.049 211 Q HA -0.256 4.084 4.340 0.001 0.000 0.198 211 Q C 2.085 177.944 176.000 -0.234 0.000 0.971 211 Q CA 1.578 57.279 55.803 -0.170 0.000 0.833 211 Q CB 0.062 28.871 28.738 0.119 0.000 0.896 211 Q HN 0.258 nan 8.270 nan 0.000 0.434 212 E N -0.593 119.325 120.200 -0.469 0.000 2.106 212 E HA -0.133 4.218 4.350 0.001 0.000 0.192 212 E C 0.403 176.514 176.600 -0.815 0.000 0.984 212 E CA 1.199 57.174 56.400 -0.708 0.000 0.806 212 E CB 0.040 29.000 29.700 -1.234 0.000 0.750 212 E HN 0.411 nan 8.360 nan 0.000 0.458 213 F N -0.263 119.465 119.950 -0.371 0.000 2.654 213 F HA 0.388 4.916 4.527 0.001 0.000 0.303 213 F C 0.402 176.078 175.800 -0.208 0.000 1.099 213 F CA -0.232 57.617 58.000 -0.251 0.000 1.270 213 F CB 0.211 39.057 39.000 -0.256 0.000 1.024 213 F HN -0.176 nan 8.300 nan 0.000 0.548 214 R N 1.883 122.301 120.500 -0.137 0.000 3.188 214 R HA -0.194 4.146 4.340 0.001 0.000 0.247 214 R C -1.174 175.012 176.300 -0.190 0.000 0.918 214 R CA 0.166 56.202 56.100 -0.107 0.000 0.629 214 R CB -1.552 28.811 30.300 0.105 0.000 1.087 214 R HN 0.436 nan 8.270 nan 0.000 0.462 215 L N 1.249 122.206 121.223 -0.444 0.000 2.956 215 L HA 0.190 4.530 4.340 0.001 0.000 0.232 215 L C 0.833 177.518 176.870 -0.309 0.000 1.291 215 L CA -0.521 54.152 54.840 -0.278 0.000 1.122 215 L CB -0.052 41.875 42.059 -0.221 0.000 1.461 215 L HN 0.356 nan 8.230 nan 0.000 0.470 216 W N -0.721 120.563 121.300 -0.027 0.000 2.576 216 W HA -0.019 4.641 4.660 0.001 0.000 0.270 216 W C 1.814 178.313 176.519 -0.033 0.000 1.255 216 W CA -0.166 57.154 57.345 -0.043 0.000 1.314 216 W CB -0.106 29.302 29.460 -0.088 0.000 1.101 216 W HN 0.312 nan 8.180 nan 0.000 0.595 217 D N 0.610 121.110 120.400 0.167 0.000 2.248 217 D HA -0.253 4.387 4.640 0.001 0.000 0.191 217 D C 0.872 177.211 176.300 0.065 0.000 1.013 217 D CA 1.784 55.839 54.000 0.091 0.000 0.883 217 D CB -0.592 40.239 40.800 0.052 0.000 0.915 217 D HN 0.408 nan 8.370 nan 0.000 0.448 218 N N -1.129 117.605 118.700 0.056 0.000 2.171 218 N HA 0.035 4.776 4.740 0.001 0.000 0.212 218 N C 0.995 176.561 175.510 0.093 0.000 1.184 218 N CA -0.152 52.931 53.050 0.055 0.000 0.888 218 N CB 0.794 39.299 38.487 0.030 0.000 1.038 218 N HN -0.063 nan 8.380 nan 0.000 0.517 219 E N 1.321 121.591 120.200 0.115 0.000 2.106 219 E HA -0.077 4.273 4.350 0.001 0.000 0.192 219 E C 1.629 178.342 176.600 0.189 0.000 0.984 219 E CA 0.743 57.252 56.400 0.183 0.000 0.806 219 E CB -0.045 29.783 29.700 0.214 0.000 0.750 219 E HN 0.220 nan 8.360 nan 0.000 0.458 220 L N 0.859 122.150 121.223 0.112 0.000 2.191 220 L HA -0.143 4.197 4.340 0.001 0.000 0.212 220 L C 2.261 179.134 176.870 0.004 0.000 1.103 220 L CA 1.870 56.729 54.840 0.031 0.000 0.769 220 L CB -0.470 41.574 42.059 -0.025 0.000 0.908 220 L HN 0.270 nan 8.230 nan 0.000 0.438 221 Q N -2.102 117.726 119.800 0.046 0.000 2.137 221 Q HA -0.242 4.098 4.340 0.001 0.000 0.198 221 Q C 2.206 178.248 176.000 0.071 0.000 0.960 221 Q CA 1.336 57.159 55.803 0.034 0.000 0.847 221 Q CB -0.301 28.464 28.738 0.046 0.000 0.915 221 Q HN 0.615 nan 8.270 nan 0.000 0.448 222 Y N 0.597 120.901 120.300 0.007 0.000 2.181 222 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 222 Y C 1.952 177.868 175.900 0.025 0.000 1.146 222 Y CA 1.382 59.496 58.100 0.023 0.000 1.164 222 Y CB -0.320 38.167 38.460 0.046 0.000 0.982 222 Y HN -0.069 nan 8.280 nan 0.000 0.515 223 V N 0.470 120.384 119.914 -0.001 0.000 2.295 223 V HA -0.293 3.828 4.120 0.001 0.000 0.246 223 V C 2.102 178.074 176.094 -0.204 0.000 1.049 223 V CA 2.269 64.496 62.300 -0.123 0.000 1.024 223 V CB -0.632 31.148 31.823 -0.071 0.000 0.648 223 V HN 0.372 nan 8.190 nan 0.000 0.447 224 D N -0.692 119.616 120.400 -0.153 0.000 2.144 224 D HA -0.201 4.439 4.640 0.001 0.000 0.199 224 D C 2.187 178.423 176.300 -0.107 0.000 0.984 224 D CA 1.395 55.321 54.000 -0.123 0.000 0.834 224 D CB -0.165 40.582 40.800 -0.088 0.000 0.955 224 D HN 0.537 nan 8.370 nan 0.000 0.465 225 Q N 0.321 120.046 119.800 -0.125 0.000 2.046 225 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 225 Q C 2.416 178.317 176.000 -0.164 0.000 0.975 225 Q CA 0.739 56.470 55.803 -0.121 0.000 0.836 225 Q CB -0.144 28.529 28.738 -0.108 0.000 0.896 225 Q HN 0.295 nan 8.270 nan 0.000 0.428 226 L N 0.593 121.655 121.223 -0.269 0.000 2.141 226 L HA -0.160 4.181 4.340 0.001 0.000 0.209 226 L C 2.479 179.254 176.870 -0.158 0.000 1.094 226 L CA 0.623 55.325 54.840 -0.230 0.000 0.763 226 L CB -0.269 41.613 42.059 -0.294 0.000 0.908 226 L HN 0.312 nan 8.230 nan 0.000 0.437 227 L N -0.465 120.642 121.223 -0.194 0.000 2.275 227 L HA -0.196 4.145 4.340 0.001 0.000 0.215 227 L C 2.443 179.252 176.870 -0.100 0.000 1.119 227 L CA 1.090 55.813 54.840 -0.195 0.000 0.790 227 L CB -0.254 41.618 42.059 -0.312 0.000 0.919 227 L HN 0.246 nan 8.230 nan 0.000 0.443 228 K N -0.265 120.087 120.400 -0.080 0.000 2.167 228 K HA -0.104 4.217 4.320 0.001 0.000 0.203 228 K C 1.842 178.424 176.600 -0.031 0.000 1.052 228 K CA 0.808 57.069 56.287 -0.045 0.000 0.956 228 K CB 0.120 32.598 32.500 -0.036 0.000 0.735 228 K HN 0.336 nan 8.250 nan 0.000 0.451 229 E N 0.438 120.614 120.200 -0.039 0.000 2.152 229 E HA -0.127 4.223 4.350 0.001 0.000 0.192 229 E C -0.077 176.522 176.600 -0.001 0.000 0.983 229 E CA 0.796 57.184 56.400 -0.020 0.000 0.818 229 E CB 0.231 29.915 29.700 -0.028 0.000 0.758 229 E HN 0.092 nan 8.360 nan 0.000 0.467 230 D N -0.658 119.741 120.400 -0.001 0.000 2.312 230 D HA -0.029 4.612 4.640 0.001 0.000 0.229 230 D C -0.119 176.208 176.300 0.044 0.000 1.337 230 D CA -0.182 53.835 54.000 0.029 0.000 0.964 230 D CB 1.044 41.868 40.800 0.041 0.000 1.456 230 D HN -0.121 nan 8.370 nan 0.000 0.547 231 V N 4.468 124.422 119.914 0.067 0.000 3.241 231 V HA 0.008 4.129 4.120 0.001 0.000 0.269 231 V C 1.617 177.876 176.094 0.275 0.000 1.151 231 V CA 1.461 63.848 62.300 0.145 0.000 1.158 231 V CB -0.372 31.529 31.823 0.131 0.000 0.764 231 V HN 0.453 nan 8.190 nan 0.000 0.508 232 R N 0.224 120.828 120.500 0.172 0.000 2.334 232 R HA 0.138 4.479 4.340 0.001 0.000 0.216 232 R C 0.721 177.111 176.300 0.150 0.000 0.905 232 R CA -0.191 56.000 56.100 0.152 0.000 1.064 232 R CB -0.072 30.289 30.300 0.101 0.000 1.046 232 R HN 0.380 nan 8.270 nan 0.000 0.508 233 N N 1.697 120.489 118.700 0.153 0.000 2.400 233 N HA -0.071 4.670 4.740 0.001 0.000 0.267 233 N C 0.452 176.048 175.510 0.144 0.000 1.208 233 N CA 0.273 53.388 53.050 0.108 0.000 0.951 233 N CB 0.615 39.141 38.487 0.066 0.000 1.227 233 N HN 0.046 nan 8.380 nan 0.000 0.488 234 N N 1.935 120.696 118.700 0.100 0.000 2.205 234 N HA -0.115 4.625 4.740 0.001 0.000 0.186 234 N C 1.104 176.595 175.510 -0.033 0.000 1.015 234 N CA 1.333 54.432 53.050 0.081 0.000 0.862 234 N CB 0.235 38.731 38.487 0.015 0.000 0.986 234 N HN 0.376 nan 8.380 nan 0.000 0.429 235 S N -1.053 114.529 115.700 -0.197 0.000 2.382 235 S HA -0.059 4.412 4.470 0.001 0.000 0.228 235 S C 1.936 176.059 174.600 -0.794 0.000 1.027 235 S CA 0.912 58.752 58.200 -0.600 0.000 0.991 235 S CB -0.156 62.511 63.200 -0.888 0.000 0.823 235 S HN 0.188 nan 8.310 nan 0.000 0.469 236 V N -0.219 119.397 119.914 -0.497 0.000 2.453 236 V HA -0.106 4.014 4.120 0.001 0.000 0.247 236 V C 1.825 177.720 176.094 -0.333 0.000 1.048 236 V CA 1.186 63.221 62.300 -0.442 0.000 1.049 236 V CB -0.761 30.889 31.823 -0.288 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.619 121.786 121.300 -0.222 0.000 2.363 237 W HA -0.142 4.519 4.660 0.001 0.000 0.296 237 W C 2.497 178.956 176.519 -0.100 0.000 1.212 237 W CA 1.664 58.889 57.345 -0.200 0.000 1.260 237 W CB -0.521 28.840 29.460 -0.164 0.000 1.131 237 W HN 0.304 nan 8.180 nan 0.000 0.530 238 N N 0.187 118.937 118.700 0.083 0.000 2.142 238 N HA -0.239 4.502 4.740 0.001 0.000 0.186 238 N C 1.729 177.306 175.510 0.113 0.000 1.023 238 N CA 1.682 54.781 53.050 0.081 0.000 0.852 238 N CB -0.333 38.108 38.487 -0.077 0.000 0.998 238 N HN 0.021 nan 8.380 nan 0.000 0.424 239 Q N 0.728 120.485 119.800 -0.071 0.000 2.124 239 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 239 Q C 2.093 178.239 176.000 0.244 0.000 0.977 239 Q CA 1.404 57.258 55.803 0.086 0.000 0.850 239 Q CB -0.230 28.489 28.738 -0.031 0.000 0.901 239 Q HN 0.337 nan 8.270 nan 0.000 0.429 240 R N -1.016 119.540 120.500 0.094 0.000 2.083 240 R HA -0.207 4.134 4.340 0.001 0.000 0.237 240 R C 2.360 178.823 176.300 0.271 0.000 1.137 240 R CA 1.658 57.800 56.100 0.070 0.000 0.951 240 R CB -0.465 29.721 30.300 -0.191 0.000 0.851 240 R HN 0.507 nan 8.270 nan 0.000 0.434 241 H N -0.346 118.948 119.070 0.373 0.000 2.389 241 H HA -0.171 4.386 4.556 0.001 0.000 0.299 241 H C 1.799 177.354 175.328 0.379 0.000 1.081 241 H CA 1.760 58.118 56.048 0.516 0.000 1.345 241 H CB -0.204 29.863 29.762 0.508 0.000 1.393 241 H HN 0.237 nan 8.280 nan 0.000 0.520 242 F N 1.208 121.345 119.950 0.312 0.000 2.069 242 F HA -0.201 4.327 4.527 0.001 0.000 0.298 242 F C 2.372 178.295 175.800 0.206 0.000 1.113 242 F CA 1.558 59.718 58.000 0.266 0.000 1.214 242 F CB -0.847 38.310 39.000 0.262 0.000 0.978 242 F HN -0.043 nan 8.300 nan 0.000 0.474 243 V N 1.101 121.076 119.914 0.102 0.000 2.261 243 V HA -0.323 3.797 4.120 0.001 0.000 0.246 243 V C 2.535 178.474 176.094 -0.259 0.000 1.047 243 V CA 2.311 64.600 62.300 -0.019 0.000 1.015 243 V CB -0.712 31.201 31.823 0.149 0.000 0.642 243 V HN 0.393 nan 8.190 nan 0.000 0.446 244 I N 1.152 121.597 120.570 -0.209 0.000 2.179 244 I HA -0.239 3.931 4.170 0.001 0.000 0.242 244 I C 2.632 178.448 176.117 -0.501 0.000 1.088 244 I CA 1.992 63.058 61.300 -0.390 0.000 1.357 244 I CB -0.561 37.155 38.000 -0.473 0.000 1.051 244 I HN 0.492 nan 8.210 nan 0.000 0.409 245 S N 0.254 115.707 115.700 -0.411 0.000 2.474 245 S HA -0.084 4.387 4.470 0.001 0.000 0.235 245 S C 1.491 175.884 174.600 -0.345 0.000 0.997 245 S CA 0.861 58.877 58.200 -0.307 0.000 0.949 245 S CB -0.382 62.714 63.200 -0.173 0.000 0.766 245 S HN 0.436 nan 8.310 nan 0.000 0.517 246 N N 1.086 119.461 118.700 -0.543 0.000 2.236 246 N HA 0.119 4.860 4.740 0.001 0.000 0.196 246 N C 1.153 176.105 175.510 -0.929 0.000 1.114 246 N CA 1.100 53.679 53.050 -0.785 0.000 0.859 246 N CB 0.801 38.516 38.487 -1.287 0.000 0.982 246 N HN 0.822 nan 8.380 nan 0.000 0.493 247 T N -3.079 111.058 114.554 -0.695 0.000 3.257 247 T HA -0.009 4.342 4.350 0.001 0.000 0.176 247 T C 1.913 176.389 174.700 -0.373 0.000 0.892 247 T CA 0.867 62.626 62.100 -0.568 0.000 1.147 247 T CB -0.626 67.951 68.868 -0.484 0.000 1.840 247 T HN 0.005 nan 8.240 nan 0.000 0.375 248 T N -0.347 114.008 114.554 -0.331 0.000 2.942 248 T HA 0.435 4.785 4.350 0.001 0.000 0.265 248 T C 1.494 176.032 174.700 -0.271 0.000 1.062 248 T CA 1.016 62.957 62.100 -0.265 0.000 1.139 248 T CB -1.246 67.476 68.868 -0.244 0.000 0.883 248 T HN 1.712 nan 8.240 nan 0.000 0.468 249 G N 0.280 108.861 108.800 -0.365 0.000 2.757 249 G HA2 -0.154 3.807 3.960 0.001 0.000 0.638 249 G HA3 -0.154 3.807 3.960 0.001 0.000 0.638 249 G C -0.206 174.457 174.900 -0.396 0.000 1.344 249 G CA -0.133 44.783 45.100 -0.308 0.000 0.855 249 G HN 0.357 nan 8.290 nan 0.000 0.537 250 Y N 0.475 120.719 120.300 -0.094 0.000 2.467 250 Y HA 0.243 4.793 4.550 0.001 0.000 0.250 250 Y C 2.795 178.673 175.900 -0.037 0.000 1.155 250 Y CA 0.980 59.040 58.100 -0.068 0.000 1.249 250 Y CB 0.644 39.063 38.460 -0.069 0.000 1.146 250 Y HN 0.717 nan 8.280 nan 0.000 0.524 251 S N -1.086 114.662 115.700 0.080 0.000 2.474 251 S HA -0.131 4.340 4.470 0.001 0.000 0.235 251 S C 0.654 175.274 174.600 0.033 0.000 0.997 251 S CA 0.592 58.826 58.200 0.057 0.000 0.949 251 S CB -0.283 62.936 63.200 0.031 0.000 0.766 251 S HN 0.312 nan 8.310 nan 0.000 0.517 252 D N 1.824 122.225 120.400 0.002 0.000 2.344 252 D HA 0.183 4.823 4.640 0.001 0.000 0.253 252 D C 1.063 177.372 176.300 0.015 0.000 1.255 252 D CA -0.268 53.727 54.000 -0.009 0.000 0.894 252 D CB 0.451 41.223 40.800 -0.046 0.000 1.067 252 D HN 0.155 nan 8.370 nan 0.000 0.492 253 R N 2.873 123.392 120.500 0.032 0.000 2.185 253 R HA -0.221 4.119 4.340 0.001 0.000 0.247 253 R C 1.804 178.126 176.300 0.036 0.000 1.159 253 R CA 1.588 57.717 56.100 0.049 0.000 0.988 253 R CB -0.130 30.201 30.300 0.053 0.000 0.871 253 R HN 0.520 nan 8.270 nan 0.000 0.458 254 A N 0.344 123.173 122.820 0.015 0.000 1.929 254 A HA -0.071 4.250 4.320 0.001 0.000 0.216 254 A C 2.308 179.893 177.584 0.002 0.000 1.176 254 A CA 1.116 53.157 52.037 0.007 0.000 0.628 254 A CB -0.204 18.793 19.000 -0.006 0.000 0.816 254 A HN 0.113 nan 8.150 nan 0.000 0.444 255 V N -0.323 119.583 119.914 -0.013 0.000 2.323 255 V HA -0.183 3.937 4.120 0.001 0.000 0.244 255 V C 2.447 178.561 176.094 0.034 0.000 1.041 255 V CA 1.717 63.998 62.300 -0.032 0.000 1.025 255 V CB -0.792 30.963 31.823 -0.112 0.000 0.656 255 V HN 0.556 nan 8.190 nan 0.000 0.451 256 L N 0.560 121.827 121.223 0.073 0.000 2.042 256 L HA -0.216 4.124 4.340 0.001 0.000 0.210 256 L C 2.459 179.370 176.870 0.069 0.000 1.076 256 L CA 2.400 57.312 54.840 0.120 0.000 0.749 256 L CB -0.696 41.417 42.059 0.091 0.000 0.893 256 L HN 0.483 nan 8.230 nan 0.000 0.432 257 E N -0.706 119.523 120.200 0.048 0.000 2.072 257 E HA -0.286 4.065 4.350 0.001 0.000 0.191 257 E C 2.431 179.063 176.600 0.052 0.000 0.985 257 E CA 1.018 57.441 56.400 0.038 0.000 0.801 257 E CB -0.189 29.532 29.700 0.036 0.000 0.750 257 E HN 0.492 nan 8.360 nan 0.000 0.452 258 R N 0.323 120.855 120.500 0.053 0.000 2.091 258 R HA -0.165 4.175 4.340 0.001 0.000 0.238 258 R C 2.049 178.421 176.300 0.120 0.000 1.136 258 R CA 1.657 57.794 56.100 0.061 0.000 0.959 258 R CB -0.021 30.291 30.300 0.021 0.000 0.856 258 R HN 0.131 nan 8.270 nan 0.000 0.437 259 E N 0.155 120.445 120.200 0.149 0.000 2.047 259 E HA -0.116 4.235 4.350 0.001 0.000 0.191 259 E C 2.108 178.879 176.600 0.285 0.000 0.987 259 E CA 1.105 57.670 56.400 0.275 0.000 0.799 259 E CB -0.269 29.657 29.700 0.377 0.000 0.752 259 E HN 0.196 nan 8.360 nan 0.000 0.449 260 V N 1.397 121.395 119.914 0.140 0.000 2.407 260 V HA -0.253 3.868 4.120 0.001 0.000 0.248 260 V C 2.504 178.624 176.094 0.044 0.000 1.055 260 V CA 1.802 64.131 62.300 0.050 0.000 1.049 260 V CB -0.416 31.379 31.823 -0.045 0.000 0.662 260 V HN 0.191 nan 8.190 nan 0.000 0.455 261 Q N -0.622 119.221 119.800 0.071 0.000 2.083 261 Q HA -0.201 4.140 4.340 0.001 0.000 0.198 261 Q C 2.040 178.087 176.000 0.079 0.000 0.969 261 Q CA 1.860 57.691 55.803 0.046 0.000 0.838 261 Q CB -0.601 28.167 28.738 0.051 0.000 0.900 261 Q HN 0.721 nan 8.270 nan 0.000 0.436 262 Y N 0.223 120.542 120.300 0.031 0.000 2.165 262 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 262 Y C 1.996 177.936 175.900 0.067 0.000 1.155 262 Y CA 2.277 60.400 58.100 0.039 0.000 1.164 262 Y CB -0.463 38.029 38.460 0.053 0.000 0.978 262 Y HN 0.138 nan 8.280 nan 0.000 0.513 263 T N 1.178 115.836 114.554 0.174 0.000 2.737 263 T HA -0.161 4.190 4.350 0.001 0.000 0.265 263 T C 2.020 176.616 174.700 -0.172 0.000 1.038 263 T CA 1.679 63.833 62.100 0.091 0.000 1.144 263 T CB -0.567 68.431 68.868 0.217 0.000 0.866 263 T HN 0.316 nan 8.240 nan 0.000 0.434 264 L N 0.865 121.976 121.223 -0.187 0.000 2.127 264 L HA -0.102 4.239 4.340 0.001 0.000 0.211 264 L C 2.815 179.547 176.870 -0.230 0.000 1.089 264 L CA 0.992 55.672 54.840 -0.268 0.000 0.757 264 L CB -0.463 41.470 42.059 -0.210 0.000 0.899 264 L HN 0.154 nan 8.230 nan 0.000 0.434 265 E N -0.419 119.666 120.200 -0.191 0.000 2.107 265 E HA -0.148 4.202 4.350 0.001 0.000 0.191 265 E C 2.255 178.742 176.600 -0.188 0.000 0.982 265 E CA 1.033 57.327 56.400 -0.177 0.000 0.809 265 E CB -0.117 29.482 29.700 -0.170 0.000 0.756 265 E HN 0.372 nan 8.360 nan 0.000 0.459 266 M N 0.015 119.472 119.600 -0.237 0.000 2.200 266 M HA -0.016 4.465 4.480 0.001 0.000 0.265 266 M C 2.400 178.632 176.300 -0.113 0.000 1.066 266 M CA 0.884 56.091 55.300 -0.155 0.000 1.127 266 M CB -0.723 31.841 32.600 -0.059 0.000 1.379 266 M HN 0.073 nan 8.290 nan 0.000 0.420 267 I N -0.076 120.366 120.570 -0.214 0.000 2.315 267 I HA -0.298 3.873 4.170 0.001 0.000 0.248 267 I C 2.267 178.355 176.117 -0.049 0.000 1.117 267 I CA 1.162 62.322 61.300 -0.234 0.000 1.404 267 I CB -0.336 37.331 38.000 -0.555 0.000 1.071 267 I HN 0.317 nan 8.210 nan 0.000 0.419 268 K N 0.288 120.632 120.400 -0.093 0.000 2.148 268 K HA -0.150 4.170 4.320 0.001 0.000 0.204 268 K C 1.957 178.647 176.600 0.149 0.000 1.050 268 K CA 1.113 57.396 56.287 -0.007 0.000 0.942 268 K CB -0.019 32.402 32.500 -0.132 0.000 0.724 268 K HN 0.128 nan 8.250 nan 0.000 0.446 269 L N -0.169 121.087 121.223 0.054 0.000 2.109 269 L HA -0.061 4.279 4.340 0.001 0.000 0.207 269 L C 0.495 177.415 176.870 0.083 0.000 1.086 269 L CA 1.186 56.060 54.840 0.058 0.000 0.760 269 L CB 0.350 42.417 42.059 0.013 0.000 0.910 269 L HN -0.167 nan 8.230 nan 0.000 0.437 270 V N -0.344 119.626 119.914 0.093 0.000 2.538 270 V HA 0.203 4.324 4.120 0.001 0.000 0.265 270 V C -1.806 174.390 176.094 0.171 0.000 0.977 270 V CA -0.774 61.599 62.300 0.122 0.000 0.852 270 V CB 1.296 33.181 31.823 0.103 0.000 1.058 270 V HN 0.024 nan 8.190 nan 0.000 0.462 271 P HA -0.143 nan 4.420 nan 0.000 0.218 271 P C 0.612 178.195 177.300 0.472 0.000 1.148 271 P CA 1.162 64.481 63.100 0.365 0.000 0.822 271 P CB 0.077 31.988 31.700 0.353 0.000 0.784 272 H N -0.035 119.210 119.070 0.291 0.000 2.882 272 H HA 0.373 4.930 4.556 0.001 0.000 0.258 272 H C -0.580 174.925 175.328 0.295 0.000 1.579 272 H CA -0.497 55.762 56.048 0.352 0.000 1.340 272 H CB -1.223 28.676 29.762 0.228 0.000 1.645 272 H HN -0.169 nan 8.280 nan 0.000 0.541 273 N N 2.650 121.406 118.700 0.094 0.000 2.594 273 N HA 0.009 4.750 4.740 0.001 0.000 0.280 273 N C 0.542 175.831 175.510 -0.368 0.000 1.156 273 N CA -0.414 52.576 53.050 -0.101 0.000 0.831 273 N CB 0.919 39.384 38.487 -0.037 0.000 1.379 273 N HN 0.647 nan 8.380 nan 0.000 0.536 274 E N 1.374 121.127 120.200 -0.745 0.000 2.118 274 E HA -0.161 4.190 4.350 0.001 0.000 0.195 274 E C 0.723 177.054 176.600 -0.449 0.000 0.992 274 E CA 1.383 57.247 56.400 -0.894 0.000 0.804 274 E CB 0.320 29.606 29.700 -0.690 0.000 0.741 274 E HN 0.614 nan 8.360 nan 0.000 0.458 275 S N 0.337 115.790 115.700 -0.411 0.000 2.353 275 S HA -0.225 4.246 4.470 0.001 0.000 0.222 275 S C 2.050 176.096 174.600 -0.923 0.000 1.035 275 S CA 1.203 59.087 58.200 -0.527 0.000 1.025 275 S CB -0.359 62.556 63.200 -0.475 0.000 0.902 275 S HN 0.494 nan 8.310 nan 0.000 0.440 276 A N 0.470 122.617 122.820 -1.122 0.000 1.883 276 A HA -0.140 4.180 4.320 0.001 0.000 0.217 276 A C 1.881 179.029 177.584 -0.726 0.000 1.186 276 A CA 1.496 52.724 52.037 -1.350 0.000 0.624 276 A CB -1.112 17.348 19.000 -0.901 0.000 0.822 276 A HN 0.681 nan 8.150 nan 0.000 0.444 277 W N 0.207 121.248 121.300 -0.431 0.000 2.388 277 W HA -0.101 4.559 4.660 0.001 0.000 0.294 277 W C 2.107 178.564 176.519 -0.104 0.000 1.212 277 W CA 1.078 58.297 57.345 -0.210 0.000 1.271 277 W CB -0.267 29.097 29.460 -0.160 0.000 1.126 277 W HN 0.318 nan 8.180 nan 0.000 0.535 278 N N -0.875 117.830 118.700 0.008 0.000 2.188 278 N HA -0.217 4.524 4.740 0.001 0.000 0.184 278 N C 1.373 176.889 175.510 0.010 0.000 1.018 278 N CA 1.313 54.368 53.050 0.008 0.000 0.858 278 N CB -1.006 37.445 38.487 -0.061 0.000 0.989 278 N HN 0.214 nan 8.380 nan 0.000 0.426 279 Y N 1.146 121.336 120.300 -0.185 0.000 2.163 279 Y HA -0.100 4.451 4.550 0.001 0.000 0.288 279 Y C 2.201 178.080 175.900 -0.035 0.000 1.136 279 Y CA 0.983 59.034 58.100 -0.082 0.000 1.147 279 Y CB -0.588 37.840 38.460 -0.053 0.000 0.987 279 Y HN -0.011 nan 8.280 nan 0.000 0.509 280 L N 1.230 122.442 121.223 -0.018 0.000 2.012 280 L HA -0.225 4.115 4.340 0.001 0.000 0.210 280 L C 2.440 179.357 176.870 0.079 0.000 1.073 280 L CA 2.417 57.231 54.840 -0.043 0.000 0.748 280 L CB -0.945 41.038 42.059 -0.127 0.000 0.891 280 L HN 0.282 nan 8.230 nan 0.000 0.431 281 K N -1.138 119.424 120.400 0.270 0.000 2.148 281 K HA -0.083 4.238 4.320 0.001 0.000 0.204 281 K C 1.983 178.554 176.600 -0.047 0.000 1.050 281 K CA 1.104 57.497 56.287 0.177 0.000 0.942 281 K CB -0.504 32.042 32.500 0.077 0.000 0.724 281 K HN 0.495 nan 8.250 nan 0.000 0.446 282 G N 2.064 110.802 108.800 -0.102 0.000 2.418 282 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 282 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 282 G C 1.440 176.187 174.900 -0.255 0.000 1.158 282 G CA 1.094 46.087 45.100 -0.179 0.000 0.771 282 G HN 0.526 nan 8.290 nan 0.000 0.545 283 I N -2.306 118.028 120.570 -0.394 0.000 3.564 283 I HA 0.318 4.488 4.170 0.001 0.000 0.294 283 I C 1.725 177.658 176.117 -0.306 0.000 1.289 283 I CA 0.596 61.589 61.300 -0.512 0.000 1.325 283 I CB -0.000 37.492 38.000 -0.845 0.000 1.039 283 I HN 0.101 nan 8.210 nan 0.000 0.474 284 L N 0.487 121.595 121.223 -0.192 0.000 2.685 284 L HA 0.097 4.438 4.340 0.001 0.000 0.235 284 L C 2.577 179.432 176.870 -0.025 0.000 1.070 284 L CA 0.277 55.045 54.840 -0.120 0.000 0.888 284 L CB -0.196 41.777 42.059 -0.143 0.000 1.203 284 L HN 0.221 nan 8.230 nan 0.000 0.499 285 Q N 0.147 119.910 119.800 -0.061 0.000 2.197 285 Q HA -0.241 4.100 4.340 0.001 0.000 0.207 285 Q C 0.818 176.811 176.000 -0.013 0.000 0.984 285 Q CA 2.013 57.785 55.803 -0.051 0.000 0.869 285 Q CB -0.267 28.422 28.738 -0.081 0.000 0.906 285 Q HN 0.352 nan 8.270 nan 0.000 0.426 286 D N 0.311 120.706 120.400 -0.008 0.000 2.333 286 D HA -0.021 4.620 4.640 0.001 0.000 0.208 286 D C 1.716 178.039 176.300 0.039 0.000 0.984 286 D CA 0.458 54.464 54.000 0.011 0.000 0.873 286 D CB 0.144 40.947 40.800 0.005 0.000 0.935 286 D HN 0.362 nan 8.370 nan 0.000 0.521 287 R N 0.349 120.895 120.500 0.076 0.000 2.200 287 R HA 0.244 4.585 4.340 0.001 0.000 0.208 287 R C 0.911 177.281 176.300 0.118 0.000 1.033 287 R CA 0.557 56.730 56.100 0.122 0.000 1.000 287 R CB -0.015 30.423 30.300 0.230 0.000 0.906 287 R HN 0.027 nan 8.270 nan 0.000 0.462 288 G N 1.609 110.484 108.800 0.125 0.000 3.373 288 G HA2 -0.125 3.835 3.960 0.001 0.000 0.685 288 G HA3 -0.125 3.835 3.960 0.001 0.000 0.685 288 G C 0.276 175.273 174.900 0.161 0.000 1.166 288 G CA -0.589 44.561 45.100 0.085 0.000 1.063 288 G HN 0.108 nan 8.290 nan 0.000 0.481 289 L N 1.503 122.797 121.223 0.118 0.000 2.127 289 L HA -0.146 4.195 4.340 0.001 0.000 0.211 289 L C 3.034 180.004 176.870 0.166 0.000 1.089 289 L CA 2.207 57.145 54.840 0.164 0.000 0.757 289 L CB -0.392 41.662 42.059 -0.008 0.000 0.899 289 L HN 0.861 nan 8.230 nan 0.000 0.434 290 S N -0.722 115.015 115.700 0.062 0.000 2.515 290 S HA -0.096 4.374 4.470 0.001 0.000 0.231 290 S C 1.840 176.422 174.600 -0.030 0.000 0.987 290 S CA 0.264 58.481 58.200 0.028 0.000 0.936 290 S CB -0.265 62.942 63.200 0.011 0.000 0.766 290 S HN 0.393 nan 8.310 nan 0.000 0.528 291 R N -0.209 120.214 120.500 -0.128 0.000 2.323 291 R HA 0.135 4.476 4.340 0.001 0.000 0.198 291 R C -0.496 175.438 176.300 -0.609 0.000 0.988 291 R CA 0.462 56.335 56.100 -0.380 0.000 1.041 291 R CB -0.060 29.931 30.300 -0.516 0.000 0.926 291 R HN 0.526 nan 8.270 nan 0.000 0.476 292 Y N 0.493 120.810 120.300 0.029 0.000 2.836 292 Y HA 0.225 4.776 4.550 0.001 0.000 0.359 292 Y C -1.511 174.408 175.900 0.032 0.000 1.060 292 Y CA -2.759 55.360 58.100 0.032 0.000 1.161 292 Y CB 0.724 39.210 38.460 0.044 0.000 1.225 292 Y HN -0.030 nan 8.280 nan 0.000 0.621 293 P HA -0.246 nan 4.420 nan 0.000 0.216 293 P C 0.710 178.054 177.300 0.074 0.000 1.154 293 P CA 1.680 64.818 63.100 0.063 0.000 0.865 293 P CB 0.601 32.319 31.700 0.030 0.000 0.789 294 N N -0.534 118.215 118.700 0.082 0.000 2.381 294 N HA -0.080 4.660 4.740 0.001 0.000 0.182 294 N C 1.784 177.330 175.510 0.060 0.000 1.025 294 N CA 0.411 53.499 53.050 0.063 0.000 0.888 294 N CB -1.035 37.488 38.487 0.059 0.000 0.965 294 N HN 0.131 nan 8.380 nan 0.000 0.438 295 L N 0.541 121.820 121.223 0.092 0.000 2.027 295 L HA -0.008 4.332 4.340 0.001 0.000 0.206 295 L C 1.955 178.855 176.870 0.050 0.000 1.074 295 L CA 1.103 55.981 54.840 0.063 0.000 0.745 295 L CB -0.839 41.286 42.059 0.110 0.000 0.898 295 L HN 0.076 nan 8.230 nan 0.000 0.433 296 L N 0.140 121.406 121.223 0.072 0.000 2.013 296 L HA -0.250 4.090 4.340 0.001 0.000 0.212 296 L C 2.223 179.111 176.870 0.031 0.000 1.073 296 L CA 1.928 56.793 54.840 0.041 0.000 0.753 296 L CB -1.204 40.875 42.059 0.034 0.000 0.890 296 L HN 0.422 nan 8.230 nan 0.000 0.432 297 N N -0.666 118.056 118.700 0.037 0.000 2.216 297 N HA -0.168 4.573 4.740 0.001 0.000 0.183 297 N C 1.807 177.329 175.510 0.020 0.000 1.017 297 N CA 1.379 54.449 53.050 0.032 0.000 0.861 297 N CB -0.210 38.297 38.487 0.033 0.000 0.986 297 N HN 0.596 nan 8.380 nan 0.000 0.428 298 Q N 0.576 120.381 119.800 0.009 0.000 2.170 298 Q HA 0.001 4.342 4.340 0.001 0.000 0.203 298 Q C 2.182 178.175 176.000 -0.012 0.000 0.976 298 Q CA 0.776 56.573 55.803 -0.010 0.000 0.858 298 Q CB -0.001 28.719 28.738 -0.029 0.000 0.907 298 Q HN 0.374 nan 8.270 nan 0.000 0.433 299 L N 0.069 121.290 121.223 -0.004 0.000 2.072 299 L HA -0.154 4.186 4.340 0.001 0.000 0.205 299 L C 2.222 179.111 176.870 0.032 0.000 1.079 299 L CA 0.753 55.603 54.840 0.017 0.000 0.752 299 L CB -0.355 41.713 42.059 0.015 0.000 0.906 299 L HN 0.259 nan 8.230 nan 0.000 0.436 300 L N -0.277 120.963 121.223 0.028 0.000 2.261 300 L HA -0.239 4.102 4.340 0.001 0.000 0.216 300 L C 1.778 178.670 176.870 0.037 0.000 1.114 300 L CA 1.036 55.899 54.840 0.037 0.000 0.777 300 L CB -0.486 41.602 42.059 0.047 0.000 0.910 300 L HN 0.283 nan 8.230 nan 0.000 0.440 301 D N -0.426 119.993 120.400 0.030 0.000 2.213 301 D HA -0.057 4.584 4.640 0.001 0.000 0.205 301 D C 2.308 178.634 176.300 0.044 0.000 0.961 301 D CA 0.705 54.723 54.000 0.030 0.000 0.853 301 D CB 0.122 40.932 40.800 0.017 0.000 0.967 301 D HN 0.188 nan 8.370 nan 0.000 0.496 302 L N 0.338 121.587 121.223 0.044 0.000 2.217 302 L HA -0.092 4.248 4.340 0.001 0.000 0.211 302 L C 2.350 179.298 176.870 0.129 0.000 1.107 302 L CA 0.553 55.441 54.840 0.080 0.000 0.783 302 L CB -0.256 41.831 42.059 0.047 0.000 0.919 302 L HN 0.073 nan 8.230 nan 0.000 0.442 303 Q N 0.743 120.593 119.800 0.083 0.000 2.118 303 Q HA -0.244 4.097 4.340 0.001 0.000 0.211 303 Q C -0.465 175.570 176.000 0.059 0.000 0.998 303 Q CA 2.463 58.303 55.803 0.061 0.000 0.872 303 Q CB -0.774 27.984 28.738 0.034 0.000 0.925 303 Q HN 0.278 nan 8.270 nan 0.000 0.414 304 P HA -0.186 nan 4.420 nan 0.000 0.215 304 P C 1.192 178.518 177.300 0.044 0.000 1.157 304 P CA 2.295 65.421 63.100 0.043 0.000 0.874 304 P CB -0.054 31.671 31.700 0.042 0.000 0.790 305 S N -2.096 113.653 115.700 0.082 0.000 2.431 305 S HA -0.028 4.443 4.470 0.001 0.000 0.210 305 S C 1.223 175.824 174.600 0.002 0.000 1.013 305 S CA 0.179 58.396 58.200 0.027 0.000 0.920 305 S CB -1.540 61.672 63.200 0.020 0.000 0.882 305 S HN 0.131 nan 8.310 nan 0.000 0.567 306 H N 2.234 121.337 119.070 0.055 0.000 3.109 306 H HA 0.555 5.112 4.556 0.001 0.000 0.298 306 H C 0.391 175.783 175.328 0.107 0.000 1.248 306 H CA 0.087 56.189 56.048 0.091 0.000 1.204 306 H CB -0.839 28.988 29.762 0.109 0.000 1.367 306 H HN 0.327 nan 8.280 nan 0.000 0.592 307 S N 1.063 116.843 115.700 0.133 0.000 2.603 307 S HA 0.518 4.988 4.470 0.001 0.000 0.268 307 S C 0.271 174.903 174.600 0.054 0.000 1.317 307 S CA 0.021 58.261 58.200 0.067 0.000 1.012 307 S CB 0.425 63.633 63.200 0.013 0.000 0.926 307 S HN 0.629 nan 8.310 nan 0.000 0.539 308 S N 1.960 117.637 115.700 -0.038 0.000 2.633 308 S HA 0.432 4.903 4.470 0.001 0.000 0.271 308 S C -2.733 171.704 174.600 -0.273 0.000 1.112 308 S CA -0.853 57.302 58.200 -0.074 0.000 0.828 308 S CB 1.111 64.339 63.200 0.047 0.000 1.086 308 S HN 0.460 nan 8.310 nan 0.000 0.461 309 P HA -0.053 nan 4.420 nan 0.000 0.220 309 P C 1.026 178.018 177.300 -0.513 0.000 1.148 309 P CA 1.189 64.019 63.100 -0.449 0.000 0.803 309 P CB -0.305 31.137 31.700 -0.430 0.000 0.782 310 Y N -0.193 119.853 120.300 -0.425 0.000 2.242 310 Y HA -0.100 4.450 4.550 0.001 0.000 0.291 310 Y C 2.803 178.091 175.900 -1.021 0.000 1.137 310 Y CA 0.286 57.979 58.100 -0.678 0.000 1.181 310 Y CB -0.979 36.901 38.460 -0.967 0.000 0.989 310 Y HN -0.133 nan 8.280 nan 0.000 0.527 311 L N -0.159 120.441 121.223 -1.038 0.000 2.027 311 L HA -0.201 4.139 4.340 0.001 0.000 0.206 311 L C 2.087 178.735 176.870 -0.371 0.000 1.074 311 L CA 1.119 55.400 54.840 -0.933 0.000 0.745 311 L CB -0.308 41.458 42.059 -0.489 0.000 0.898 311 L HN 0.193 nan 8.230 nan 0.000 0.433 312 I N 0.611 120.996 120.570 -0.308 0.000 2.208 312 I HA -0.266 3.905 4.170 0.001 0.000 0.245 312 I C 2.852 178.834 176.117 -0.224 0.000 1.097 312 I CA 1.538 62.698 61.300 -0.233 0.000 1.363 312 I CB -1.842 35.987 38.000 -0.285 0.000 1.051 312 I HN 0.335 nan 8.210 nan 0.000 0.413 313 A N 0.346 123.016 122.820 -0.250 0.000 1.972 313 A HA -0.226 4.095 4.320 0.001 0.000 0.219 313 A C 2.315 179.901 177.584 0.002 0.000 1.169 313 A CA 1.139 53.094 52.037 -0.137 0.000 0.635 313 A CB -0.988 18.040 19.000 0.046 0.000 0.810 313 A HN 0.368 nan 8.150 nan 0.000 0.446 314 F N 0.363 120.230 119.950 -0.138 0.000 2.146 314 F HA -0.118 4.410 4.527 0.001 0.000 0.298 314 F C 1.985 177.727 175.800 -0.097 0.000 1.096 314 F CA 1.554 59.522 58.000 -0.052 0.000 1.275 314 F CB -0.113 38.893 39.000 0.010 0.000 1.008 314 F HN 0.138 nan 8.300 nan 0.000 0.480 315 L N -0.744 120.535 121.223 0.094 0.000 2.012 315 L HA -0.268 4.072 4.340 0.001 0.000 0.210 315 L C 2.356 179.095 176.870 -0.219 0.000 1.073 315 L CA 1.183 55.945 54.840 -0.131 0.000 0.748 315 L CB -1.003 40.985 42.059 -0.118 0.000 0.891 315 L HN -0.016 nan 8.230 nan 0.000 0.431 316 V N -0.132 119.751 119.914 -0.051 0.000 2.324 316 V HA -0.335 3.785 4.120 0.001 0.000 0.250 316 V C 2.123 178.228 176.094 0.018 0.000 1.060 316 V CA 2.058 64.388 62.300 0.050 0.000 1.042 316 V CB -0.584 31.253 31.823 0.023 0.000 0.650 316 V HN 0.469 nan 8.190 nan 0.000 0.450 317 D N -0.320 120.047 120.400 -0.055 0.000 2.178 317 D HA -0.080 4.561 4.640 0.001 0.000 0.202 317 D C 2.090 178.309 176.300 -0.136 0.000 0.974 317 D CA 1.149 55.088 54.000 -0.102 0.000 0.841 317 D CB -0.087 40.590 40.800 -0.205 0.000 0.953 317 D HN 0.410 nan 8.370 nan 0.000 0.478 318 I N 0.003 120.461 120.570 -0.187 0.000 2.163 318 I HA -0.286 3.884 4.170 0.001 0.000 0.240 318 I C 2.222 178.285 176.117 -0.090 0.000 1.081 318 I CA 1.016 62.224 61.300 -0.155 0.000 1.353 318 I CB -0.397 37.491 38.000 -0.186 0.000 1.054 318 I HN 0.036 nan 8.210 nan 0.000 0.407 319 Y N 0.796 121.086 120.300 -0.017 0.000 2.165 319 Y HA -0.321 4.229 4.550 0.001 0.000 0.286 319 Y C 2.724 178.576 175.900 -0.081 0.000 1.155 319 Y CA 1.410 59.484 58.100 -0.043 0.000 1.164 319 Y CB -0.262 38.171 38.460 -0.046 0.000 0.978 319 Y HN 0.248 nan 8.280 nan 0.000 0.513 320 E N 0.514 120.758 120.200 0.073 0.000 2.110 320 E HA -0.272 4.079 4.350 0.001 0.000 0.193 320 E C 1.608 178.192 176.600 -0.027 0.000 0.988 320 E CA 1.495 57.889 56.400 -0.010 0.000 0.804 320 E CB -0.123 29.582 29.700 0.009 0.000 0.745 320 E HN 0.393 nan 8.360 nan 0.000 0.458 321 D N -0.336 120.056 120.400 -0.012 0.000 2.144 321 D HA -0.150 4.491 4.640 0.001 0.000 0.199 321 D C 2.006 178.304 176.300 -0.004 0.000 0.984 321 D CA 1.202 55.198 54.000 -0.008 0.000 0.834 321 D CB 0.051 40.844 40.800 -0.011 0.000 0.955 321 D HN 0.223 nan 8.370 nan 0.000 0.465 322 M N -0.454 119.151 119.600 0.008 0.000 2.067 322 M HA -0.130 4.351 4.480 0.001 0.000 0.260 322 M C 2.298 178.581 176.300 -0.029 0.000 1.069 322 M CA 1.100 56.406 55.300 0.011 0.000 1.117 322 M CB -0.360 32.274 32.600 0.058 0.000 1.334 322 M HN 0.095 nan 8.290 nan 0.000 0.407 323 L N -0.344 120.820 121.223 -0.099 0.000 2.127 323 L HA -0.214 4.127 4.340 0.001 0.000 0.211 323 L C 2.317 179.141 176.870 -0.077 0.000 1.089 323 L CA 1.083 55.791 54.840 -0.220 0.000 0.757 323 L CB -0.688 40.965 42.059 -0.677 0.000 0.899 323 L HN 0.288 nan 8.230 nan 0.000 0.434 324 E N 0.435 120.626 120.200 -0.016 0.000 2.204 324 E HA -0.119 4.232 4.350 0.001 0.000 0.194 324 E C 0.882 177.512 176.600 0.050 0.000 0.989 324 E CA 0.757 57.201 56.400 0.073 0.000 0.824 324 E CB 0.125 29.855 29.700 0.050 0.000 0.756 324 E HN 0.373 nan 8.360 nan 0.000 0.477 325 N N 0.661 119.374 118.700 0.022 0.000 2.546 325 N HA 0.039 4.780 4.740 0.001 0.000 0.286 325 N C -0.658 174.860 175.510 0.014 0.000 1.259 325 N CA 0.711 53.770 53.050 0.015 0.000 0.939 325 N CB 0.551 39.040 38.487 0.004 0.000 1.243 325 N HN 0.195 nan 8.380 nan 0.000 0.511 326 Q N -0.273 119.542 119.800 0.025 0.000 2.394 326 Q HA -0.208 4.132 4.340 0.001 0.000 0.369 326 Q C 0.881 176.887 176.000 0.009 0.000 1.312 326 Q CA 1.061 56.877 55.803 0.023 0.000 1.155 326 Q CB -2.912 25.840 28.738 0.023 0.000 1.311 326 Q HN 0.706 nan 8.270 nan 0.000 0.315 327 C N -0.531 118.770 119.300 0.002 0.000 2.574 327 C HA 0.808 5.269 4.460 0.001 0.000 0.335 327 C C 0.244 175.233 174.990 -0.001 0.000 1.493 327 C CA -0.711 58.307 59.018 0.000 0.000 2.217 327 C CB 1.055 28.796 27.740 0.002 0.000 2.056 327 C HN 0.749 nan 8.230 nan 0.000 0.607 328 D N 1.432 121.831 120.400 -0.001 0.000 2.210 328 D HA 0.298 4.939 4.640 0.001 0.000 0.249 328 D C -0.050 176.244 176.300 -0.010 0.000 1.078 328 D CA 0.546 54.544 54.000 -0.004 0.000 0.875 328 D CB 0.300 41.099 40.800 -0.001 0.000 1.175 328 D HN 0.652 nan 8.370 nan 0.000 0.440 329 N N 1.753 120.445 118.700 -0.014 0.000 2.862 329 N HA -0.189 4.551 4.740 0.001 0.000 0.246 329 N C 1.024 176.514 175.510 -0.034 0.000 1.111 329 N CA 0.407 53.443 53.050 -0.023 0.000 0.688 329 N CB -0.876 37.594 38.487 -0.027 0.000 1.018 329 N HN 0.539 nan 8.380 nan 0.000 0.556 330 K N 1.021 121.406 120.400 -0.025 0.000 2.052 330 K HA -0.249 4.072 4.320 0.001 0.000 0.215 330 K C 1.635 178.209 176.600 -0.044 0.000 1.053 330 K CA 2.218 58.486 56.287 -0.030 0.000 0.934 330 K CB -0.032 32.466 32.500 -0.002 0.000 0.717 330 K HN 0.212 nan 8.250 nan 0.000 0.450 331 E N 0.482 120.663 120.200 -0.032 0.000 2.150 331 E HA -0.169 4.181 4.350 0.001 0.000 0.193 331 E C 1.410 177.973 176.600 -0.063 0.000 0.985 331 E CA 1.595 57.973 56.400 -0.037 0.000 0.814 331 E CB -0.135 29.550 29.700 -0.024 0.000 0.752 331 E HN 0.424 nan 8.360 nan 0.000 0.466 332 D N -0.913 119.445 120.400 -0.069 0.000 2.183 332 D HA -0.093 4.548 4.640 0.001 0.000 0.203 332 D C 1.617 177.824 176.300 -0.155 0.000 0.969 332 D CA 0.696 54.640 54.000 -0.092 0.000 0.842 332 D CB 0.070 40.827 40.800 -0.072 0.000 0.957 332 D HN 0.122 nan 8.370 nan 0.000 0.484 333 I N 0.578 121.051 120.570 -0.162 0.000 2.286 333 I HA -0.117 4.053 4.170 0.001 0.000 0.245 333 I C 2.282 178.227 176.117 -0.286 0.000 1.104 333 I CA 0.528 61.672 61.300 -0.259 0.000 1.397 333 I CB -1.078 36.835 38.000 -0.146 0.000 1.072 333 I HN 0.214 nan 8.210 nan 0.000 0.417 334 L N 1.659 122.777 121.223 -0.176 0.000 2.079 334 L HA -0.186 4.155 4.340 0.001 0.000 0.210 334 L C 2.047 178.836 176.870 -0.136 0.000 1.081 334 L CA 1.900 56.658 54.840 -0.137 0.000 0.752 334 L CB -0.933 41.081 42.059 -0.074 0.000 0.896 334 L HN 0.210 nan 8.230 nan 0.000 0.433 335 N N -0.032 118.585 118.700 -0.139 0.000 2.244 335 N HA -0.151 4.589 4.740 0.001 0.000 0.183 335 N C 1.738 177.147 175.510 -0.168 0.000 1.016 335 N CA 1.235 54.212 53.050 -0.122 0.000 0.866 335 N CB -0.152 38.276 38.487 -0.098 0.000 0.980 335 N HN 0.484 nan 8.380 nan 0.000 0.430 336 K N 0.818 121.047 120.400 -0.285 0.000 2.097 336 K HA 0.030 4.351 4.320 0.001 0.000 0.205 336 K C 2.062 178.481 176.600 -0.303 0.000 1.050 336 K CA 1.113 57.166 56.287 -0.391 0.000 0.938 336 K CB -0.037 31.969 32.500 -0.823 0.000 0.718 336 K HN 0.103 nan 8.250 nan 0.000 0.442 337 A N 1.496 124.153 122.820 -0.272 0.000 1.855 337 A HA -0.112 4.209 4.320 0.001 0.000 0.215 337 A C 2.121 179.684 177.584 -0.036 0.000 1.191 337 A CA 1.152 53.163 52.037 -0.043 0.000 0.613 337 A CB -0.697 18.298 19.000 -0.008 0.000 0.829 337 A HN 0.139 nan 8.150 nan 0.000 0.442 338 L N -0.691 120.497 121.223 -0.059 0.000 2.079 338 L HA -0.229 4.111 4.340 0.001 0.000 0.210 338 L C 2.643 179.487 176.870 -0.044 0.000 1.081 338 L CA 1.839 56.655 54.840 -0.040 0.000 0.752 338 L CB -0.614 41.420 42.059 -0.041 0.000 0.896 338 L HN 0.579 nan 8.230 nan 0.000 0.433 339 E N 0.649 120.812 120.200 -0.060 0.000 2.085 339 E HA -0.227 4.123 4.350 0.001 0.000 0.194 339 E C 2.361 178.927 176.600 -0.057 0.000 0.994 339 E CA 1.151 57.518 56.400 -0.055 0.000 0.801 339 E CB -0.002 29.661 29.700 -0.062 0.000 0.743 339 E HN 0.470 nan 8.360 nan 0.000 0.453 340 L N 0.031 121.220 121.223 -0.055 0.000 2.056 340 L HA -0.206 4.134 4.340 0.001 0.000 0.207 340 L C 2.771 179.546 176.870 -0.160 0.000 1.078 340 L CA 0.710 55.497 54.840 -0.089 0.000 0.749 340 L CB -0.366 41.666 42.059 -0.045 0.000 0.901 340 L HN 0.360 nan 8.230 nan 0.000 0.433 341 C N -0.001 119.233 119.300 -0.111 0.000 2.413 341 C HA -0.215 4.246 4.460 0.001 0.000 0.276 341 C C 2.789 177.743 174.990 -0.061 0.000 1.236 341 C CA 1.334 60.300 59.018 -0.087 0.000 1.735 341 C CB -0.685 27.073 27.740 0.031 0.000 2.031 341 C HN 0.561 nan 8.230 nan 0.000 0.474 342 E N 0.525 120.700 120.200 -0.040 0.000 2.150 342 E HA -0.135 4.216 4.350 0.001 0.000 0.193 342 E C 1.871 178.442 176.600 -0.049 0.000 0.985 342 E CA 1.058 57.444 56.400 -0.023 0.000 0.814 342 E CB -0.137 29.552 29.700 -0.019 0.000 0.752 342 E HN 0.634 nan 8.360 nan 0.000 0.466 343 I N 0.422 120.939 120.570 -0.088 0.000 2.252 343 I HA -0.248 3.923 4.170 0.001 0.000 0.245 343 I C 2.230 178.264 176.117 -0.139 0.000 1.102 343 I CA 0.704 61.944 61.300 -0.100 0.000 1.385 343 I CB -0.182 37.753 38.000 -0.108 0.000 1.064 343 I HN 0.203 nan 8.210 nan 0.000 0.414 344 L N 0.630 121.706 121.223 -0.244 0.000 1.994 344 L HA -0.195 4.146 4.340 0.001 0.000 0.208 344 L C 2.901 179.701 176.870 -0.117 0.000 1.071 344 L CA 1.511 56.136 54.840 -0.358 0.000 0.745 344 L CB -0.722 40.756 42.059 -0.969 0.000 0.892 344 L HN 0.221 nan 8.230 nan 0.000 0.431 345 A N 0.869 123.687 122.820 -0.003 0.000 1.908 345 A HA -0.252 4.069 4.320 0.001 0.000 0.218 345 A C 2.251 179.878 177.584 0.071 0.000 1.181 345 A CA 2.303 54.420 52.037 0.134 0.000 0.627 345 A CB -0.439 18.652 19.000 0.151 0.000 0.818 345 A HN 0.553 nan 8.150 nan 0.000 0.445 346 K N -2.575 117.838 120.400 0.021 0.000 2.367 346 K HA 0.187 4.507 4.320 0.001 0.000 0.194 346 K C 0.929 177.527 176.600 -0.003 0.000 1.027 346 K CA 0.818 57.113 56.287 0.013 0.000 1.075 346 K CB 0.353 32.857 32.500 0.006 0.000 0.845 346 K HN 0.295 nan 8.250 nan 0.000 0.529 347 E N 0.154 120.341 120.200 -0.022 0.000 3.155 347 E HA 0.095 4.446 4.350 0.001 0.000 0.208 347 E C 1.221 177.793 176.600 -0.046 0.000 1.060 347 E CA 0.179 56.560 56.400 -0.033 0.000 1.522 347 E CB 0.423 30.098 29.700 -0.042 0.000 1.433 347 E HN 0.041 nan 8.360 nan 0.000 0.709 348 K N 0.925 121.277 120.400 -0.079 0.000 2.243 348 K HA 0.029 4.349 4.320 0.001 0.000 0.201 348 K C 0.328 176.876 176.600 -0.086 0.000 1.051 348 K CA 0.805 57.030 56.287 -0.103 0.000 0.970 348 K CB 0.295 32.698 32.500 -0.163 0.000 0.755 348 K HN -0.023 nan 8.250 nan 0.000 0.465 349 D N 0.344 120.719 120.400 -0.041 0.000 3.060 349 D HA 0.027 4.667 4.640 0.001 0.000 0.326 349 D C 0.689 177.082 176.300 0.155 0.000 1.253 349 D CA 0.042 54.081 54.000 0.065 0.000 0.737 349 D CB 0.291 41.180 40.800 0.149 0.000 1.260 349 D HN 0.060 nan 8.370 nan 0.000 0.542 350 T N -1.602 113.004 114.554 0.087 0.000 2.803 350 T HA -0.189 4.162 4.350 0.001 0.000 0.269 350 T C 2.061 176.825 174.700 0.106 0.000 1.052 350 T CA 0.619 62.776 62.100 0.094 0.000 1.136 350 T CB -0.237 68.661 68.868 0.049 0.000 0.864 350 T HN 0.423 nan 8.240 nan 0.000 0.467 351 I N 0.308 120.934 120.570 0.094 0.000 2.454 351 I HA -0.035 4.136 4.170 0.001 0.000 0.254 351 I C 2.274 178.442 176.117 0.085 0.000 1.156 351 I CA 1.055 62.399 61.300 0.073 0.000 1.433 351 I CB -0.020 38.013 38.000 0.055 0.000 1.082 351 I HN 0.131 nan 8.210 nan 0.000 0.432 352 R N 0.253 120.843 120.500 0.150 0.000 2.466 352 R HA 0.033 4.374 4.340 0.001 0.000 0.279 352 R C 1.779 178.217 176.300 0.230 0.000 0.976 352 R CA -0.167 56.014 56.100 0.135 0.000 1.081 352 R CB 0.141 30.489 30.300 0.079 0.000 1.215 352 R HN 0.253 nan 8.270 nan 0.000 0.546 353 K N 1.440 121.974 120.400 0.223 0.000 2.049 353 K HA -0.257 4.064 4.320 0.001 0.000 0.219 353 K C 1.079 177.786 176.600 0.178 0.000 1.056 353 K CA 1.799 58.212 56.287 0.210 0.000 0.946 353 K CB 0.186 32.761 32.500 0.126 0.000 0.723 353 K HN 0.093 nan 8.250 nan 0.000 0.453 354 E N -0.375 119.897 120.200 0.121 0.000 2.153 354 E HA -0.200 4.151 4.350 0.001 0.000 0.194 354 E C 1.858 178.530 176.600 0.120 0.000 0.988 354 E CA 1.029 57.488 56.400 0.098 0.000 0.811 354 E CB -0.361 29.373 29.700 0.055 0.000 0.746 354 E HN 0.510 nan 8.360 nan 0.000 0.466 355 Y N -0.224 120.053 120.300 -0.039 0.000 2.163 355 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 355 Y C 1.976 177.837 175.900 -0.066 0.000 1.136 355 Y CA 1.536 59.569 58.100 -0.112 0.000 1.147 355 Y CB -0.639 37.612 38.460 -0.348 0.000 0.987 355 Y HN -0.016 nan 8.280 nan 0.000 0.509 356 W N 0.352 121.668 121.300 0.025 0.000 2.374 356 W HA -0.101 4.560 4.660 0.001 0.000 0.288 356 W C 2.556 179.012 176.519 -0.105 0.000 1.218 356 W CA 1.072 58.355 57.345 -0.103 0.000 1.245 356 W CB -0.181 29.289 29.460 0.017 0.000 1.126 356 W HN -0.102 nan 8.180 nan 0.000 0.545 357 R N -0.781 119.818 120.500 0.165 0.000 2.092 357 R HA -0.189 4.151 4.340 0.001 0.000 0.231 357 R C 2.133 178.465 176.300 0.054 0.000 1.119 357 R CA 1.704 57.865 56.100 0.101 0.000 0.970 357 R CB -0.851 29.508 30.300 0.099 0.000 0.864 357 R HN 0.312 nan 8.270 nan 0.000 0.440 358 Y N 0.564 120.805 120.300 -0.099 0.000 2.242 358 Y HA -0.168 4.383 4.550 0.001 0.000 0.291 358 Y C 1.672 177.467 175.900 -0.174 0.000 1.137 358 Y CA 1.208 59.229 58.100 -0.132 0.000 1.181 358 Y CB -0.062 38.307 38.460 -0.152 0.000 0.989 358 Y HN -0.076 nan 8.280 nan 0.000 0.527 359 I N 0.775 121.043 120.570 -0.503 0.000 2.179 359 I HA -0.207 3.964 4.170 0.001 0.000 0.242 359 I C 2.692 178.659 176.117 -0.250 0.000 1.088 359 I CA 1.576 62.570 61.300 -0.510 0.000 1.357 359 I CB -1.950 35.847 38.000 -0.337 0.000 1.051 359 I HN 0.445 nan 8.210 nan 0.000 0.409 360 G N 0.786 109.523 108.800 -0.104 0.000 2.459 360 G HA2 -0.265 3.695 3.960 0.001 0.000 0.217 360 G HA3 -0.265 3.695 3.960 0.001 0.000 0.217 360 G C 1.879 176.735 174.900 -0.074 0.000 1.183 360 G CA 0.474 45.545 45.100 -0.048 0.000 0.776 360 G HN 0.316 nan 8.290 nan 0.000 0.552 361 R N 0.300 120.746 120.500 -0.090 0.000 2.127 361 R HA -0.037 4.303 4.340 0.001 0.000 0.238 361 R C 2.966 179.198 176.300 -0.113 0.000 1.134 361 R CA 1.348 57.403 56.100 -0.075 0.000 0.975 361 R CB -0.257 30.020 30.300 -0.039 0.000 0.865 361 R HN 0.334 nan 8.270 nan 0.000 0.447 362 S N 1.042 116.611 115.700 -0.219 0.000 2.383 362 S HA -0.041 4.430 4.470 0.001 0.000 0.227 362 S C 1.946 176.485 174.600 -0.103 0.000 1.026 362 S CA 0.847 58.916 58.200 -0.220 0.000 0.981 362 S CB -0.078 62.881 63.200 -0.401 0.000 0.818 362 S HN 0.213 nan 8.310 nan 0.000 0.472 363 L N 1.327 122.516 121.223 -0.058 0.000 2.056 363 L HA -0.159 4.182 4.340 0.001 0.000 0.207 363 L C 2.778 179.705 176.870 0.095 0.000 1.078 363 L CA 1.208 56.090 54.840 0.069 0.000 0.749 363 L CB -0.566 41.517 42.059 0.041 0.000 0.901 363 L HN 0.361 nan 8.230 nan 0.000 0.433 364 Q N -0.222 119.588 119.800 0.018 0.000 2.020 364 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 364 Q C 2.325 178.321 176.000 -0.007 0.000 0.982 364 Q CA 2.001 57.811 55.803 0.013 0.000 0.838 364 Q CB -0.245 28.488 28.738 -0.008 0.000 0.899 364 Q HN 0.579 nan 8.270 nan 0.000 0.423 365 S N 0.024 115.703 115.700 -0.035 0.000 2.547 365 S HA -0.083 4.388 4.470 0.001 0.000 0.235 365 S C 1.596 176.139 174.600 -0.095 0.000 0.980 365 S CA 0.952 59.120 58.200 -0.052 0.000 0.941 365 S CB 0.073 63.243 63.200 -0.050 0.000 0.763 365 S HN 0.201 nan 8.310 nan 0.000 0.532 366 K N 0.197 120.515 120.400 -0.138 0.000 2.370 366 K HA 0.159 4.480 4.320 0.001 0.000 0.194 366 K C -0.470 175.783 176.600 -0.578 0.000 1.070 366 K CA 0.194 56.272 56.287 -0.348 0.000 0.998 366 K CB 0.324 32.576 32.500 -0.414 0.000 0.911 366 K HN 0.527 nan 8.250 nan 0.000 0.533 367 H N -0.552 118.502 119.070 -0.028 0.000 2.380 367 H HA 0.383 4.940 4.556 0.001 0.000 0.231 367 H C -1.299 174.014 175.328 -0.025 0.000 1.415 367 H CA -0.479 55.555 56.048 -0.024 0.000 1.433 367 H CB 1.280 31.028 29.762 -0.023 0.000 1.544 367 H HN -0.078 nan 8.280 nan 0.000 0.503 368 S N 0.000 115.724 115.700 0.039 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.213 58.200 0.021 0.000 1.107 368 S CB 0.000 63.206 63.200 0.009 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517