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 1n4q_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 0.000 175.809 175.800 0.016 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.007 39.000 0.011 0.000 1.145 56 L N 2.269 123.649 121.223 0.260 0.000 2.363 56 L HA 0.436 4.777 4.340 0.001 0.000 0.286 56 L C 0.495 177.484 176.870 0.198 0.000 1.106 56 L CA 0.042 54.972 54.840 0.150 0.000 0.859 56 L CB -0.016 42.069 42.059 0.044 0.000 1.223 56 L HN 0.293 nan 8.230 nan 0.000 0.446 57 S N 3.618 119.408 115.700 0.150 0.000 2.558 57 S HA 0.019 4.489 4.470 0.001 0.000 0.291 57 S C 1.529 176.168 174.600 0.064 0.000 1.306 57 S CA -0.197 58.060 58.200 0.094 0.000 1.056 57 S CB 0.358 63.589 63.200 0.052 0.000 0.836 57 S HN 0.714 nan 8.310 nan 0.000 0.504 58 L N 3.026 124.178 121.223 -0.118 0.000 2.265 58 L HA -0.055 4.286 4.340 0.001 0.000 0.215 58 L C 1.159 177.780 176.870 -0.415 0.000 1.117 58 L CA 1.149 55.689 54.840 -0.500 0.000 0.782 58 L CB -0.196 41.644 42.059 -0.365 0.000 0.914 58 L HN 0.619 nan 8.230 nan 0.000 0.441 59 D N -1.588 118.714 120.400 -0.163 0.000 2.395 59 D HA 0.033 4.674 4.640 0.001 0.000 0.213 59 D C 0.683 176.970 176.300 -0.021 0.000 1.110 59 D CA 0.087 54.032 54.000 -0.091 0.000 0.835 59 D CB 0.347 41.114 40.800 -0.056 0.000 0.965 59 D HN -0.043 nan 8.370 nan 0.000 0.505 60 S N 1.318 117.031 115.700 0.021 0.000 2.562 60 S HA 0.090 4.561 4.470 0.001 0.000 0.281 60 S C -1.084 173.560 174.600 0.073 0.000 1.333 60 S CA -1.131 57.105 58.200 0.061 0.000 1.052 60 S CB 1.071 64.329 63.200 0.097 0.000 0.884 60 S HN -0.020 nan 8.310 nan 0.000 0.506 61 P HA -0.071 nan 4.420 nan 0.000 0.219 61 P C 0.880 178.209 177.300 0.048 0.000 1.146 61 P CA 1.294 64.418 63.100 0.040 0.000 0.808 61 P CB -0.381 31.332 31.700 0.023 0.000 0.779 62 T N -5.759 108.823 114.554 0.047 0.000 3.145 62 T HA 0.076 4.426 4.350 0.001 0.000 0.255 62 T C 0.493 175.209 174.700 0.027 0.000 1.039 62 T CA -0.770 61.343 62.100 0.022 0.000 0.928 62 T CB -1.199 67.663 68.868 -0.010 0.000 1.029 62 T HN -0.029 nan 8.240 nan 0.000 0.554 63 Y N 2.040 122.315 120.300 -0.042 0.000 2.788 63 Y HA 0.333 4.884 4.550 0.001 0.000 0.341 63 Y C -0.503 175.352 175.900 -0.074 0.000 1.258 63 Y CA 0.016 58.080 58.100 -0.060 0.000 1.503 63 Y CB 0.448 38.882 38.460 -0.043 0.000 1.325 63 Y HN 0.055 nan 8.280 nan 0.000 0.614 64 V N 7.514 126.850 119.914 -0.962 0.000 2.577 64 V HA 0.230 4.350 4.120 0.001 0.000 0.303 64 V C -0.287 175.265 176.094 -0.904 0.000 1.042 64 V CA -1.284 60.618 62.300 -0.664 0.000 0.872 64 V CB 1.576 33.142 31.823 -0.429 0.000 0.998 64 V HN 0.710 nan 8.190 nan 0.000 0.423 65 L N 3.336 124.324 121.223 -0.393 0.000 2.516 65 L HA 0.060 4.400 4.340 0.001 0.000 0.288 65 L C 1.155 177.807 176.870 -0.363 0.000 1.246 65 L CA 0.371 55.095 54.840 -0.193 0.000 0.844 65 L CB 0.115 42.175 42.059 0.003 0.000 1.106 65 L HN 0.690 nan 8.230 nan 0.000 0.509 66 Y N 0.959 120.976 120.300 -0.472 0.000 2.352 66 Y HA -0.200 4.351 4.550 0.001 0.000 0.292 66 Y C 2.469 177.928 175.900 -0.735 0.000 1.136 66 Y CA 1.293 58.888 58.100 -0.842 0.000 1.227 66 Y CB -0.192 37.387 38.460 -1.469 0.000 0.991 66 Y HN 0.566 nan 8.280 nan 0.000 0.545 67 R N -0.032 120.326 120.500 -0.238 0.000 2.237 67 R HA -0.094 4.247 4.340 0.001 0.000 0.219 67 R C 0.215 176.527 176.300 0.019 0.000 1.080 67 R CA 1.841 57.972 56.100 0.051 0.000 0.995 67 R CB -0.172 30.247 30.300 0.199 0.000 0.875 67 R HN 0.140 nan 8.270 nan 0.000 0.462 68 D N 0.360 120.718 120.400 -0.070 0.000 2.440 68 D HA 0.112 4.753 4.640 0.001 0.000 0.216 68 D C -0.336 175.915 176.300 -0.083 0.000 1.150 68 D CA -0.013 53.954 54.000 -0.056 0.000 0.832 68 D CB 0.429 41.190 40.800 -0.065 0.000 0.992 68 D HN 0.195 nan 8.370 nan 0.000 0.502 69 R N 0.412 120.855 120.500 -0.096 0.000 2.312 69 R HA 0.521 4.861 4.340 0.001 0.000 0.311 69 R C 1.017 177.346 176.300 0.048 0.000 1.004 69 R CA -0.302 55.765 56.100 -0.055 0.000 0.902 69 R CB 1.637 31.900 30.300 -0.062 0.000 1.073 69 R HN -0.115 nan 8.270 nan 0.000 0.457 70 A N 3.292 126.119 122.820 0.012 0.000 1.902 70 A HA -0.192 4.128 4.320 0.001 0.000 0.217 70 A C 1.412 179.001 177.584 0.009 0.000 1.181 70 A CA 1.382 53.427 52.037 0.013 0.000 0.623 70 A CB -0.192 18.798 19.000 -0.016 0.000 0.818 70 A HN 0.794 nan 8.150 nan 0.000 0.443 71 E N -1.491 118.694 120.200 -0.025 0.000 2.401 71 E HA -0.175 4.175 4.350 0.001 0.000 0.199 71 E C 0.816 177.249 176.600 -0.278 0.000 1.023 71 E CA 0.942 57.246 56.400 -0.160 0.000 0.859 71 E CB -0.331 29.228 29.700 -0.236 0.000 0.780 71 E HN 0.901 nan 8.360 nan 0.000 0.523 72 W N -0.329 120.973 121.300 0.002 0.000 3.008 72 W HA 0.519 5.179 4.660 0.001 0.000 0.355 72 W C 1.817 178.407 176.519 0.119 0.000 1.095 72 W CA -0.023 57.366 57.345 0.072 0.000 1.738 72 W CB 0.210 29.683 29.460 0.021 0.000 1.091 72 W HN 0.069 nan 8.180 nan 0.000 0.574 73 A N 1.108 124.054 122.820 0.211 0.000 1.986 73 A HA -0.271 4.050 4.320 0.001 0.000 0.220 73 A C 1.870 179.542 177.584 0.147 0.000 1.171 73 A CA 2.247 54.383 52.037 0.164 0.000 0.640 73 A CB -0.700 18.352 19.000 0.086 0.000 0.811 73 A HN 0.437 nan 8.150 nan 0.000 0.451 74 D N -1.169 119.299 120.400 0.112 0.000 2.347 74 D HA -0.018 4.622 4.640 0.001 0.000 0.215 74 D C 0.416 176.784 176.300 0.112 0.000 0.976 74 D CA 0.244 54.292 54.000 0.080 0.000 0.884 74 D CB -0.117 40.701 40.800 0.029 0.000 0.915 74 D HN 0.270 nan 8.370 nan 0.000 0.526 75 I N 1.984 122.680 120.570 0.210 0.000 2.385 75 I HA 0.172 4.342 4.170 0.001 0.000 0.294 75 I C -0.163 176.039 176.117 0.143 0.000 0.988 75 I CA -0.652 60.778 61.300 0.216 0.000 1.265 75 I CB 1.548 39.797 38.000 0.415 0.000 1.388 75 I HN -0.189 nan 8.210 nan 0.000 0.480 76 D N 8.111 128.522 120.400 0.020 0.000 2.317 76 D HA 0.281 4.921 4.640 0.001 0.000 0.234 76 D C -2.081 174.089 176.300 -0.216 0.000 1.112 76 D CA -1.056 52.908 54.000 -0.061 0.000 0.840 76 D CB 1.291 42.070 40.800 -0.035 0.000 1.078 76 D HN 0.245 nan 8.370 nan 0.000 0.486 77 P HA -0.007 nan 4.420 nan 0.000 0.266 77 P C -0.353 176.776 177.300 -0.285 0.000 1.195 77 P CA -0.256 62.477 63.100 -0.612 0.000 0.768 77 P CB 0.963 32.211 31.700 -0.754 0.000 0.838 78 V N 5.443 125.213 119.914 -0.240 0.000 2.328 78 V HA 0.279 4.400 4.120 0.001 0.000 0.278 78 V C -1.620 174.422 176.094 -0.087 0.000 1.021 78 V CA -1.812 60.408 62.300 -0.133 0.000 0.838 78 V CB 1.167 32.917 31.823 -0.120 0.000 0.999 78 V HN 0.605 nan 8.190 nan 0.000 0.447 79 P HA 0.216 nan 4.420 nan 0.000 0.276 79 P C -1.082 176.217 177.300 -0.002 0.000 1.252 79 P CA -0.575 62.515 63.100 -0.016 0.000 0.802 79 P CB 1.206 32.902 31.700 -0.007 0.000 1.035 80 Q N 1.955 121.766 119.800 0.018 0.000 2.241 80 Q HA 0.315 4.655 4.340 0.001 0.000 0.254 80 Q C -1.071 174.945 176.000 0.026 0.000 0.917 80 Q CA -0.594 55.224 55.803 0.024 0.000 0.919 80 Q CB 0.371 29.132 28.738 0.037 0.000 1.237 80 Q HN 0.376 nan 8.270 nan 0.000 0.434 81 N N 2.367 121.079 118.700 0.019 0.000 2.461 81 N HA 0.223 4.963 4.740 0.001 0.000 0.284 81 N C -1.271 174.249 175.510 0.016 0.000 1.049 81 N CA -0.731 52.329 53.050 0.017 0.000 0.889 81 N CB 1.630 40.123 38.487 0.010 0.000 1.365 81 N HN 0.468 nan 8.380 nan 0.000 0.499 82 D N 1.331 121.741 120.400 0.017 0.000 2.325 82 D HA 0.200 4.840 4.640 0.001 0.000 0.225 82 D C 0.920 177.225 176.300 0.008 0.000 1.096 82 D CA 0.613 54.621 54.000 0.013 0.000 0.844 82 D CB -0.156 40.650 40.800 0.011 0.000 0.925 82 D HN 0.880 nan 8.370 nan 0.000 0.513 83 G N 2.425 111.230 108.800 0.008 0.000 2.796 83 G HA2 -0.243 3.717 3.960 0.001 0.000 0.226 83 G HA3 -0.243 3.717 3.960 0.001 0.000 0.226 83 G C -1.224 173.679 174.900 0.003 0.000 1.381 83 G CA -0.235 44.868 45.100 0.005 0.000 0.867 83 G HN 0.040 nan 8.290 nan 0.000 0.552 84 P HA -0.001 nan 4.420 nan 0.000 0.215 84 P C 0.778 178.077 177.300 -0.001 0.000 1.157 84 P CA 1.855 64.956 63.100 0.001 0.000 0.874 84 P CB -0.009 31.692 31.700 0.001 0.000 0.790 85 S N 1.590 117.289 115.700 -0.002 0.000 2.406 85 S HA 0.327 4.797 4.470 0.001 0.000 0.224 85 S C -2.300 172.297 174.600 -0.005 0.000 1.426 85 S CA -0.941 57.256 58.200 -0.004 0.000 1.179 85 S CB 0.865 64.063 63.200 -0.004 0.000 1.042 85 S HN 0.201 nan 8.310 nan 0.000 0.479 86 P HA 0.257 nan 4.420 nan 0.000 0.271 86 P C -0.707 176.585 177.300 -0.014 0.000 1.216 86 P CA -0.246 62.849 63.100 -0.008 0.000 0.776 86 P CB 0.795 32.489 31.700 -0.010 0.000 0.881 87 V N 3.525 123.431 119.914 -0.013 0.000 2.547 87 V HA 0.139 4.259 4.120 0.001 0.000 0.299 87 V C 0.952 177.032 176.094 -0.023 0.000 1.040 87 V CA -0.580 61.710 62.300 -0.016 0.000 0.913 87 V CB 1.439 33.256 31.823 -0.010 0.000 0.992 87 V HN 0.631 nan 8.190 nan 0.000 0.449 88 V N 1.309 121.205 119.914 -0.030 0.000 5.359 88 V HA -0.247 3.874 4.120 0.001 0.000 0.278 88 V C 0.234 176.293 176.094 -0.059 0.000 0.622 88 V CA 1.412 63.688 62.300 -0.041 0.000 0.649 88 V CB -2.090 29.715 31.823 -0.030 0.000 0.408 88 V HN 1.178 nan 8.190 nan 0.000 0.918 89 Q N 0.934 120.694 119.800 -0.067 0.000 2.293 89 Q HA 0.601 4.942 4.340 0.001 0.000 0.263 89 Q C 0.015 175.916 176.000 -0.166 0.000 1.002 89 Q CA -0.637 55.112 55.803 -0.090 0.000 0.910 89 Q CB 0.936 29.634 28.738 -0.067 0.000 1.185 89 Q HN 0.844 nan 8.270 nan 0.000 0.401 90 I N 5.495 125.910 120.570 -0.259 0.000 2.395 90 I HA 0.165 4.336 4.170 0.001 0.000 0.289 90 I C 0.096 175.805 176.117 -0.680 0.000 1.023 90 I CA -1.003 60.009 61.300 -0.479 0.000 1.350 90 I CB 0.796 38.420 38.000 -0.626 0.000 1.409 90 I HN 0.623 nan 8.210 nan 0.000 0.507 91 I N 4.545 124.790 120.570 -0.541 0.000 2.395 91 I HA 0.333 4.503 4.170 0.001 0.000 0.289 91 I C -1.012 174.753 176.117 -0.587 0.000 1.023 91 I CA 0.058 61.103 61.300 -0.425 0.000 1.350 91 I CB 0.008 37.878 38.000 -0.218 0.000 1.409 91 I HN 0.277 nan 8.210 nan 0.000 0.507 92 Y N 3.534 123.731 120.300 -0.172 0.000 2.409 92 Y HA 0.560 5.110 4.550 0.001 0.000 0.339 92 Y C 0.919 176.781 175.900 -0.063 0.000 1.033 92 Y CA -0.837 57.131 58.100 -0.220 0.000 1.094 92 Y CB 1.974 40.291 38.460 -0.238 0.000 1.210 92 Y HN 0.828 nan 8.280 nan 0.000 0.456 93 S N 0.999 116.803 115.700 0.173 0.000 2.600 93 S HA 0.060 4.530 4.470 0.001 0.000 0.265 93 S C 0.918 175.638 174.600 0.200 0.000 1.325 93 S CA -0.654 57.641 58.200 0.159 0.000 1.002 93 S CB 0.994 64.291 63.200 0.162 0.000 0.921 93 S HN 0.766 nan 8.310 nan 0.000 0.554 94 E N 1.101 121.390 120.200 0.148 0.000 2.085 94 E HA -0.184 4.166 4.350 0.001 0.000 0.194 94 E C 1.866 178.572 176.600 0.176 0.000 0.994 94 E CA 1.320 57.808 56.400 0.147 0.000 0.801 94 E CB -0.290 29.478 29.700 0.114 0.000 0.743 94 E HN 0.768 nan 8.360 nan 0.000 0.453 95 K N -0.174 120.328 120.400 0.169 0.000 2.057 95 K HA -0.142 4.179 4.320 0.001 0.000 0.207 95 K C 2.159 178.865 176.600 0.177 0.000 1.049 95 K CA 0.978 57.360 56.287 0.158 0.000 0.931 95 K CB -0.245 32.293 32.500 0.064 0.000 0.714 95 K HN 0.020 nan 8.250 nan 0.000 0.440 96 F N 1.409 121.402 119.950 0.071 0.000 2.075 96 F HA -0.213 4.314 4.527 0.001 0.000 0.297 96 F C 2.643 178.470 175.800 0.045 0.000 1.113 96 F CA 1.577 59.617 58.000 0.066 0.000 1.218 96 F CB -0.072 38.988 39.000 0.099 0.000 0.984 96 F HN -0.033 nan 8.300 nan 0.000 0.472 97 R N 0.290 121.010 120.500 0.366 0.000 2.120 97 R HA -0.225 4.116 4.340 0.001 0.000 0.234 97 R C 1.894 178.300 176.300 0.176 0.000 1.123 97 R CA 2.098 58.331 56.100 0.221 0.000 0.975 97 R CB -0.653 29.758 30.300 0.185 0.000 0.866 97 R HN 0.425 nan 8.270 nan 0.000 0.446 98 D N -0.595 119.911 120.400 0.177 0.000 2.097 98 D HA -0.129 4.511 4.640 0.001 0.000 0.197 98 D C 1.839 178.199 176.300 0.100 0.000 0.984 98 D CA 1.347 55.457 54.000 0.183 0.000 0.826 98 D CB 0.135 41.055 40.800 0.199 0.000 0.973 98 D HN 0.067 nan 8.370 nan 0.000 0.460 99 V N -0.206 119.690 119.914 -0.029 0.000 2.295 99 V HA -0.255 3.866 4.120 0.001 0.000 0.246 99 V C 1.978 177.849 176.094 -0.371 0.000 1.049 99 V CA 1.681 63.773 62.300 -0.346 0.000 1.024 99 V CB -0.777 30.806 31.823 -0.399 0.000 0.648 99 V HN 0.328 nan 8.190 nan 0.000 0.447 100 Y N 0.097 120.299 120.300 -0.165 0.000 2.439 100 Y HA -0.128 4.422 4.550 0.001 0.000 0.292 100 Y C 2.375 178.259 175.900 -0.027 0.000 1.130 100 Y CA 1.295 59.344 58.100 -0.085 0.000 1.254 100 Y CB -0.203 38.188 38.460 -0.114 0.000 1.000 100 Y HN 0.310 nan 8.280 nan 0.000 0.554 101 D N -1.387 119.050 120.400 0.062 0.000 2.178 101 D HA -0.165 4.475 4.640 0.001 0.000 0.202 101 D C 1.494 177.663 176.300 -0.219 0.000 0.974 101 D CA 1.346 55.320 54.000 -0.045 0.000 0.841 101 D CB -0.224 40.553 40.800 -0.038 0.000 0.953 101 D HN 0.357 nan 8.370 nan 0.000 0.478 102 Y N -0.783 119.389 120.300 -0.213 0.000 2.420 102 Y HA 0.002 4.552 4.550 0.001 0.000 0.292 102 Y C 1.945 177.673 175.900 -0.285 0.000 1.119 102 Y CA 0.104 58.023 58.100 -0.301 0.000 1.229 102 Y CB -0.286 37.802 38.460 -0.621 0.000 1.026 102 Y HN -0.095 nan 8.280 nan 0.000 0.554 103 F N 1.126 120.887 119.950 -0.316 0.000 2.102 103 F HA -0.184 4.344 4.527 0.001 0.000 0.298 103 F C 2.169 177.833 175.800 -0.227 0.000 1.105 103 F CA 1.552 59.358 58.000 -0.323 0.000 1.239 103 F CB -0.309 38.389 39.000 -0.503 0.000 0.991 103 F HN -0.181 nan 8.300 nan 0.000 0.474 104 R N 0.230 120.587 120.500 -0.239 0.000 2.105 104 R HA -0.140 4.201 4.340 0.001 0.000 0.239 104 R C 2.485 178.595 176.300 -0.316 0.000 1.135 104 R CA 1.262 57.194 56.100 -0.280 0.000 0.967 104 R CB -0.879 29.366 30.300 -0.091 0.000 0.861 104 R HN 0.417 nan 8.270 nan 0.000 0.442 105 A N 0.619 123.285 122.820 -0.256 0.000 1.858 105 A HA -0.123 4.198 4.320 0.001 0.000 0.216 105 A C 2.361 179.843 177.584 -0.171 0.000 1.190 105 A CA 1.464 53.386 52.037 -0.191 0.000 0.617 105 A CB -0.684 18.204 19.000 -0.186 0.000 0.827 105 A HN 0.121 nan 8.150 nan 0.000 0.443 106 V N 0.103 119.919 119.914 -0.163 0.000 2.343 106 V HA -0.235 3.885 4.120 0.001 0.000 0.247 106 V C 2.508 178.375 176.094 -0.380 0.000 1.051 106 V CA 1.780 64.012 62.300 -0.113 0.000 1.036 106 V CB -0.621 31.233 31.823 0.052 0.000 0.654 106 V HN 0.566 nan 8.190 nan 0.000 0.451 107 L N -0.338 120.425 121.223 -0.766 0.000 2.017 107 L HA -0.247 4.094 4.340 0.001 0.000 0.208 107 L C 2.621 179.209 176.870 -0.470 0.000 1.073 107 L CA 2.237 56.496 54.840 -0.967 0.000 0.745 107 L CB -0.539 40.849 42.059 -1.119 0.000 0.894 107 L HN 0.448 nan 8.230 nan 0.000 0.432 108 Q N -0.113 119.490 119.800 -0.329 0.000 2.234 108 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 108 Q C 1.794 177.725 176.000 -0.115 0.000 0.980 108 Q CA 1.483 57.178 55.803 -0.179 0.000 0.869 108 Q CB 0.138 28.790 28.738 -0.142 0.000 0.912 108 Q HN 0.426 nan 8.270 nan 0.000 0.436 109 R N -0.050 120.385 120.500 -0.109 0.000 2.362 109 R HA 0.020 4.360 4.340 0.001 0.000 0.227 109 R C -0.156 176.142 176.300 -0.004 0.000 0.905 109 R CA 0.398 56.473 56.100 -0.041 0.000 1.067 109 R CB 0.419 30.708 30.300 -0.018 0.000 1.078 109 R HN 0.166 nan 8.270 nan 0.000 0.516 110 D N 2.600 122.986 120.400 -0.024 0.000 2.701 110 D HA -0.215 4.426 4.640 0.001 0.000 0.235 110 D C -0.540 175.872 176.300 0.187 0.000 1.155 110 D CA 0.809 54.874 54.000 0.109 0.000 0.649 110 D CB -0.783 40.078 40.800 0.103 0.000 1.050 110 D HN 0.412 nan 8.370 nan 0.000 0.425 111 E N 0.607 120.920 120.200 0.188 0.000 2.220 111 E HA -0.003 4.347 4.350 0.001 0.000 0.272 111 E C 0.211 176.941 176.600 0.216 0.000 1.099 111 E CA -0.367 56.134 56.400 0.169 0.000 0.907 111 E CB 0.410 30.192 29.700 0.137 0.000 1.022 111 E HN 0.061 nan 8.360 nan 0.000 0.428 112 R N 3.269 123.830 120.500 0.102 0.000 4.680 112 R HA 0.099 4.440 4.340 0.001 0.000 0.222 112 R C -0.151 176.148 176.300 -0.001 0.000 1.803 112 R CA -0.099 56.011 56.100 0.017 0.000 1.560 112 R CB -0.684 29.605 30.300 -0.019 0.000 1.412 112 R HN 0.418 nan 8.270 nan 0.000 0.815 113 S N -1.313 114.411 115.700 0.040 0.000 2.722 113 S HA 0.310 4.781 4.470 0.001 0.000 0.292 113 S C 0.932 175.561 174.600 0.049 0.000 1.135 113 S CA -0.848 57.363 58.200 0.018 0.000 1.003 113 S CB 2.297 65.496 63.200 -0.002 0.000 1.067 113 S HN 0.134 nan 8.310 nan 0.000 0.546 114 E N 0.915 121.132 120.200 0.028 0.000 2.152 114 E HA -0.106 4.244 4.350 0.001 0.000 0.192 114 E C 2.214 178.916 176.600 0.170 0.000 0.983 114 E CA 0.837 57.285 56.400 0.079 0.000 0.818 114 E CB -0.159 29.560 29.700 0.032 0.000 0.758 114 E HN 0.815 nan 8.360 nan 0.000 0.467 115 R N 0.085 120.652 120.500 0.110 0.000 2.115 115 R HA 0.097 4.438 4.340 0.001 0.000 0.226 115 R C 2.202 178.781 176.300 0.464 0.000 1.100 115 R CA 1.210 57.436 56.100 0.210 0.000 0.980 115 R CB -0.422 29.761 30.300 -0.196 0.000 0.875 115 R HN -0.010 nan 8.270 nan 0.000 0.445 116 A N 1.255 124.300 122.820 0.375 0.000 1.898 116 A HA -0.120 4.201 4.320 0.001 0.000 0.216 116 A C 1.977 179.760 177.584 0.332 0.000 1.181 116 A CA 0.988 53.299 52.037 0.456 0.000 0.620 116 A CB -0.680 18.572 19.000 0.419 0.000 0.819 116 A HN 0.441 nan 8.150 nan 0.000 0.442 117 F N 1.024 121.026 119.950 0.087 0.000 2.095 117 F HA -0.168 4.359 4.527 0.001 0.000 0.298 117 F C 2.122 177.917 175.800 -0.008 0.000 1.104 117 F CA 2.154 60.146 58.000 -0.014 0.000 1.232 117 F CB -0.199 38.761 39.000 -0.067 0.000 0.987 117 F HN 0.130 nan 8.300 nan 0.000 0.475 118 K N -0.242 120.172 120.400 0.023 0.000 2.147 118 K HA -0.163 4.158 4.320 0.001 0.000 0.205 118 K C 1.961 178.536 176.600 -0.040 0.000 1.049 118 K CA 1.353 57.594 56.287 -0.077 0.000 0.936 118 K CB -0.581 31.993 32.500 0.123 0.000 0.722 118 K HN 0.286 nan 8.250 nan 0.000 0.446 119 L N 1.694 122.975 121.223 0.098 0.000 2.083 119 L HA -0.164 4.176 4.340 0.001 0.000 0.209 119 L C 2.344 179.109 176.870 -0.174 0.000 1.083 119 L CA 2.130 56.961 54.840 -0.015 0.000 0.752 119 L CB -1.018 41.035 42.059 -0.009 0.000 0.899 119 L HN 0.288 nan 8.230 nan 0.000 0.433 120 T N -3.081 111.379 114.554 -0.157 0.000 2.833 120 T HA -0.251 4.099 4.350 0.001 0.000 0.269 120 T C 2.102 176.541 174.700 -0.434 0.000 1.054 120 T CA 1.294 63.221 62.100 -0.288 0.000 1.135 120 T CB -0.576 68.156 68.868 -0.226 0.000 0.869 120 T HN 0.428 nan 8.240 nan 0.000 0.466 121 R N 1.054 121.295 120.500 -0.432 0.000 2.096 121 R HA -0.127 4.213 4.340 0.001 0.000 0.235 121 R C 1.768 177.914 176.300 -0.257 0.000 1.127 121 R CA 1.918 57.793 56.100 -0.375 0.000 0.968 121 R CB -0.334 29.732 30.300 -0.390 0.000 0.861 121 R HN 0.399 nan 8.270 nan 0.000 0.440 122 D N 0.019 120.275 120.400 -0.241 0.000 2.123 122 D HA -0.064 4.576 4.640 0.001 0.000 0.200 122 D C 1.716 177.800 176.300 -0.360 0.000 0.976 122 D CA 1.384 55.251 54.000 -0.220 0.000 0.831 122 D CB -0.267 40.459 40.800 -0.123 0.000 0.974 122 D HN 0.319 nan 8.370 nan 0.000 0.469 123 A N 0.711 123.217 122.820 -0.524 0.000 1.933 123 A HA -0.138 4.183 4.320 0.001 0.000 0.218 123 A C 2.334 179.651 177.584 -0.444 0.000 1.175 123 A CA 0.897 52.490 52.037 -0.740 0.000 0.628 123 A CB -0.681 17.631 19.000 -1.146 0.000 0.814 123 A HN 0.202 nan 8.150 nan 0.000 0.444 124 I N -0.915 119.391 120.570 -0.439 0.000 2.353 124 I HA -0.203 3.968 4.170 0.001 0.000 0.248 124 I C 2.531 178.542 176.117 -0.177 0.000 1.119 124 I CA 1.543 62.621 61.300 -0.370 0.000 1.417 124 I CB -0.247 37.421 38.000 -0.552 0.000 1.078 124 I HN 0.526 nan 8.210 nan 0.000 0.421 125 E N 1.309 121.408 120.200 -0.168 0.000 2.153 125 E HA -0.204 4.146 4.350 0.001 0.000 0.194 125 E C 2.313 178.856 176.600 -0.095 0.000 0.988 125 E CA 1.014 57.354 56.400 -0.101 0.000 0.811 125 E CB 0.085 29.726 29.700 -0.098 0.000 0.746 125 E HN 0.475 nan 8.360 nan 0.000 0.466 126 L N -0.029 121.085 121.223 -0.181 0.000 2.131 126 L HA -0.026 4.314 4.340 0.001 0.000 0.206 126 L C 0.880 177.757 176.870 0.011 0.000 1.087 126 L CA 0.532 55.237 54.840 -0.224 0.000 0.767 126 L CB 0.064 41.660 42.059 -0.772 0.000 0.917 126 L HN 0.087 nan 8.230 nan 0.000 0.441 127 N N -0.801 117.907 118.700 0.014 0.000 2.793 127 N HA 0.224 4.965 4.740 0.001 0.000 0.251 127 N C 0.038 175.599 175.510 0.085 0.000 1.308 127 N CA 0.129 53.243 53.050 0.107 0.000 0.781 127 N CB 1.268 39.842 38.487 0.146 0.000 1.439 127 N HN 0.018 nan 8.380 nan 0.000 0.562 128 A N 1.925 124.824 122.820 0.132 0.000 2.209 128 A HA 0.258 4.579 4.320 0.001 0.000 0.212 128 A C 1.607 179.437 177.584 0.409 0.000 1.158 128 A CA 1.214 53.422 52.037 0.285 0.000 0.742 128 A CB -0.183 18.972 19.000 0.258 0.000 0.790 128 A HN 0.642 nan 8.150 nan 0.000 0.472 129 A N -0.380 122.593 122.820 0.256 0.000 2.275 129 A HA 0.118 4.439 4.320 0.001 0.000 0.212 129 A C 0.914 178.656 177.584 0.263 0.000 1.201 129 A CA -0.179 52.011 52.037 0.256 0.000 0.843 129 A CB -0.310 18.804 19.000 0.191 0.000 0.873 129 A HN 0.370 nan 8.150 nan 0.000 0.492 130 N N 1.060 119.881 118.700 0.201 0.000 2.508 130 N HA 0.073 4.814 4.740 0.001 0.000 0.253 130 N C 0.787 176.395 175.510 0.163 0.000 1.145 130 N CA -0.242 52.838 53.050 0.050 0.000 0.973 130 N CB 0.095 38.548 38.487 -0.057 0.000 1.305 130 N HN 0.528 nan 8.380 nan 0.000 0.506 131 Y N 1.863 122.339 120.300 0.294 0.000 2.256 131 Y HA -0.121 4.430 4.550 0.001 0.000 0.288 131 Y C 1.806 177.930 175.900 0.372 0.000 1.155 131 Y CA 1.044 59.354 58.100 0.350 0.000 1.203 131 Y CB -0.969 37.617 38.460 0.210 0.000 0.980 131 Y HN 0.210 nan 8.280 nan 0.000 0.530 132 T N 0.573 115.054 114.554 -0.122 0.000 2.746 132 T HA -0.146 4.204 4.350 0.001 0.000 0.267 132 T C 2.053 176.958 174.700 0.342 0.000 1.039 132 T CA 1.693 63.899 62.100 0.176 0.000 1.142 132 T CB -0.651 68.239 68.868 0.036 0.000 0.866 132 T HN 0.297 nan 8.240 nan 0.000 0.444 133 V N -0.152 119.839 119.914 0.127 0.000 2.295 133 V HA -0.183 3.937 4.120 0.001 0.000 0.246 133 V C 2.076 178.217 176.094 0.077 0.000 1.049 133 V CA 1.479 63.761 62.300 -0.029 0.000 1.024 133 V CB -0.737 30.763 31.823 -0.539 0.000 0.648 133 V HN 0.607 nan 8.190 nan 0.000 0.447 134 W N -0.550 120.843 121.300 0.156 0.000 2.363 134 W HA -0.168 4.492 4.660 0.001 0.000 0.296 134 W C 2.655 179.361 176.519 0.312 0.000 1.212 134 W CA 1.645 59.082 57.345 0.154 0.000 1.260 134 W CB -0.511 29.029 29.460 0.132 0.000 1.131 134 W HN 0.383 nan 8.180 nan 0.000 0.530 135 H N -1.002 118.381 119.070 0.522 0.000 2.321 135 H HA -0.241 4.315 4.556 0.001 0.000 0.300 135 H C 1.965 177.561 175.328 0.447 0.000 1.087 135 H CA 2.062 58.387 56.048 0.463 0.000 1.319 135 H CB -0.960 29.057 29.762 0.426 0.000 1.379 135 H HN 0.081 nan 8.280 nan 0.000 0.501 136 F N 1.509 121.529 119.950 0.116 0.000 2.126 136 F HA -0.132 4.396 4.527 0.001 0.000 0.299 136 F C 2.813 178.681 175.800 0.113 0.000 1.096 136 F CA 1.918 59.942 58.000 0.041 0.000 1.255 136 F CB -0.509 38.601 39.000 0.184 0.000 0.997 136 F HN 0.142 nan 8.300 nan 0.000 0.479 137 R N 0.186 120.787 120.500 0.169 0.000 2.105 137 R HA -0.161 4.180 4.340 0.001 0.000 0.239 137 R C 2.416 178.858 176.300 0.237 0.000 1.135 137 R CA 1.537 57.712 56.100 0.125 0.000 0.967 137 R CB -0.200 30.143 30.300 0.072 0.000 0.861 137 R HN 0.265 nan 8.270 nan 0.000 0.442 138 R N -0.349 120.338 120.500 0.312 0.000 2.090 138 R HA -0.053 4.287 4.340 0.001 0.000 0.228 138 R C 2.289 178.751 176.300 0.269 0.000 1.110 138 R CA 1.308 57.657 56.100 0.415 0.000 0.973 138 R CB -0.209 30.356 30.300 0.442 0.000 0.869 138 R HN 0.097 nan 8.270 nan 0.000 0.440 139 V N 1.805 121.738 119.914 0.031 0.000 2.287 139 V HA -0.264 3.857 4.120 0.001 0.000 0.248 139 V C 2.336 178.358 176.094 -0.119 0.000 1.053 139 V CA 1.771 64.031 62.300 -0.066 0.000 1.027 139 V CB -0.421 31.299 31.823 -0.171 0.000 0.646 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.935 120.155 121.223 -0.222 0.000 2.083 140 L HA -0.180 4.161 4.340 0.001 0.000 0.209 140 L C 2.422 179.193 176.870 -0.165 0.000 1.083 140 L CA 1.355 56.067 54.840 -0.214 0.000 0.752 140 L CB -0.578 41.367 42.059 -0.189 0.000 0.899 140 L HN 0.303 nan 8.230 nan 0.000 0.433 141 L N -0.711 120.497 121.223 -0.026 0.000 2.079 141 L HA -0.228 4.113 4.340 0.001 0.000 0.210 141 L C 2.929 179.720 176.870 -0.131 0.000 1.081 141 L CA 0.942 55.755 54.840 -0.045 0.000 0.752 141 L CB -0.453 41.764 42.059 0.262 0.000 0.896 141 L HN 0.264 nan 8.230 nan 0.000 0.433 142 R N -0.027 120.394 120.500 -0.132 0.000 2.052 142 R HA -0.041 4.300 4.340 0.001 0.000 0.226 142 R C 2.472 178.663 176.300 -0.181 0.000 1.145 142 R CA 1.601 57.562 56.100 -0.232 0.000 0.952 142 R CB -0.874 29.281 30.300 -0.241 0.000 0.847 142 R HN 0.172 nan 8.270 nan 0.000 0.431 143 S N 1.279 116.891 115.700 -0.146 0.000 2.372 143 S HA -0.142 4.329 4.470 0.001 0.000 0.227 143 S C 1.789 176.302 174.600 -0.144 0.000 1.044 143 S CA 1.577 59.701 58.200 -0.127 0.000 1.050 143 S CB -0.276 62.856 63.200 -0.113 0.000 0.901 143 S HN 0.310 nan 8.310 nan 0.000 0.447 144 L N 0.740 121.850 121.223 -0.189 0.000 2.591 144 L HA 0.162 4.503 4.340 0.001 0.000 0.228 144 L C 0.309 177.055 176.870 -0.206 0.000 1.133 144 L CA 0.086 54.801 54.840 -0.208 0.000 0.880 144 L CB -0.608 41.273 42.059 -0.297 0.000 1.033 144 L HN 0.288 nan 8.230 nan 0.000 0.450 145 Q N 1.084 120.768 119.800 -0.194 0.000 2.443 145 Q HA -0.167 4.174 4.340 0.001 0.000 0.337 145 Q C -0.344 175.551 176.000 -0.175 0.000 1.401 145 Q CA 0.513 56.212 55.803 -0.173 0.000 0.943 145 Q CB -0.749 27.907 28.738 -0.137 0.000 1.177 145 Q HN 0.315 nan 8.270 nan 0.000 0.394 146 K N 0.862 121.132 120.400 -0.217 0.000 2.219 146 K HA 0.091 4.411 4.320 0.001 0.000 0.258 146 K C 0.123 176.658 176.600 -0.107 0.000 1.008 146 K CA -0.440 55.715 56.287 -0.221 0.000 0.928 146 K CB 0.414 32.697 32.500 -0.362 0.000 0.983 146 K HN 0.146 nan 8.250 nan 0.000 0.484 147 D N 2.190 122.544 120.400 -0.076 0.000 2.349 147 D HA -0.011 4.629 4.640 0.001 0.000 0.266 147 D C 0.965 177.277 176.300 0.020 0.000 1.293 147 D CA 0.142 54.127 54.000 -0.026 0.000 0.926 147 D CB 0.283 41.070 40.800 -0.021 0.000 1.090 147 D HN 0.350 nan 8.370 nan 0.000 0.502 148 L N 2.877 124.126 121.223 0.044 0.000 2.275 148 L HA -0.152 4.188 4.340 0.001 0.000 0.215 148 L C 2.059 178.974 176.870 0.075 0.000 1.119 148 L CA 0.622 55.522 54.840 0.099 0.000 0.790 148 L CB -0.181 41.964 42.059 0.144 0.000 0.919 148 L HN 0.419 nan 8.230 nan 0.000 0.443 149 Q N 0.182 120.008 119.800 0.044 0.000 2.224 149 Q HA -0.215 4.126 4.340 0.001 0.000 0.203 149 Q C 1.975 177.995 176.000 0.033 0.000 0.970 149 Q CA 1.265 57.084 55.803 0.027 0.000 0.865 149 Q CB 0.068 28.814 28.738 0.014 0.000 0.922 149 Q HN 0.311 nan 8.270 nan 0.000 0.445 150 E N -0.031 120.195 120.200 0.044 0.000 2.107 150 E HA -0.168 4.183 4.350 0.001 0.000 0.191 150 E C 1.586 178.249 176.600 0.104 0.000 0.982 150 E CA 1.207 57.640 56.400 0.055 0.000 0.809 150 E CB -0.097 29.627 29.700 0.040 0.000 0.756 150 E HN 0.290 nan 8.360 nan 0.000 0.459 151 E N -0.554 119.727 120.200 0.135 0.000 2.153 151 E HA -0.130 4.220 4.350 0.001 0.000 0.194 151 E C 1.772 178.488 176.600 0.192 0.000 0.988 151 E CA 1.167 57.705 56.400 0.230 0.000 0.811 151 E CB -0.132 29.727 29.700 0.265 0.000 0.746 151 E HN 0.232 nan 8.360 nan 0.000 0.466 152 M N 0.626 120.272 119.600 0.076 0.000 2.117 152 M HA -0.128 4.352 4.480 0.001 0.000 0.262 152 M C 1.609 177.879 176.300 -0.050 0.000 1.065 152 M CA 1.216 56.501 55.300 -0.025 0.000 1.114 152 M CB -1.030 31.537 32.600 -0.054 0.000 1.361 152 M HN 0.170 nan 8.290 nan 0.000 0.408 153 N N -0.343 118.364 118.700 0.011 0.000 2.120 153 N HA -0.190 4.550 4.740 0.001 0.000 0.188 153 N C 1.696 177.231 175.510 0.042 0.000 1.024 153 N CA 1.159 54.212 53.050 0.005 0.000 0.852 153 N CB -0.727 37.781 38.487 0.035 0.000 1.003 153 N HN 0.376 nan 8.380 nan 0.000 0.424 154 Y N 1.567 121.855 120.300 -0.020 0.000 2.070 154 Y HA -0.161 4.390 4.550 0.001 0.000 0.280 154 Y C 2.321 178.213 175.900 -0.012 0.000 1.148 154 Y CA 1.204 59.304 58.100 -0.000 0.000 1.125 154 Y CB -0.710 37.777 38.460 0.045 0.000 0.975 154 Y HN -0.064 nan 8.280 nan 0.000 0.492 155 I N 0.370 120.890 120.570 -0.083 0.000 2.454 155 I HA -0.271 3.900 4.170 0.001 0.000 0.254 155 I C 2.191 178.085 176.117 -0.372 0.000 1.156 155 I CA 1.165 62.312 61.300 -0.254 0.000 1.433 155 I CB -0.598 37.344 38.000 -0.096 0.000 1.082 155 I HN 0.380 nan 8.210 nan 0.000 0.432 156 I N 0.113 120.472 120.570 -0.351 0.000 2.226 156 I HA -0.282 3.888 4.170 0.001 0.000 0.245 156 I C 2.490 178.503 176.117 -0.173 0.000 1.100 156 I CA 1.369 62.418 61.300 -0.419 0.000 1.374 156 I CB -0.756 37.031 38.000 -0.356 0.000 1.057 156 I HN 0.277 nan 8.210 nan 0.000 0.413 157 A N 1.044 123.770 122.820 -0.156 0.000 1.897 157 A HA -0.107 4.213 4.320 0.001 0.000 0.215 157 A C 2.212 179.701 177.584 -0.158 0.000 1.181 157 A CA 0.905 52.877 52.037 -0.108 0.000 0.620 157 A CB -0.413 18.540 19.000 -0.078 0.000 0.821 157 A HN 0.239 nan 8.150 nan 0.000 0.443 158 I N 0.312 120.717 120.570 -0.276 0.000 2.163 158 I HA -0.248 3.922 4.170 0.001 0.000 0.243 158 I C 2.416 178.398 176.117 -0.226 0.000 1.085 158 I CA 1.458 62.596 61.300 -0.270 0.000 1.347 158 I CB -1.146 36.640 38.000 -0.357 0.000 1.044 158 I HN 0.309 nan 8.210 nan 0.000 0.408 159 I N 0.580 120.974 120.570 -0.292 0.000 2.286 159 I HA -0.273 3.897 4.170 0.001 0.000 0.248 159 I C 2.376 178.390 176.117 -0.171 0.000 1.115 159 I CA 1.236 62.331 61.300 -0.341 0.000 1.392 159 I CB -0.373 37.313 38.000 -0.523 0.000 1.065 159 I HN 0.268 nan 8.210 nan 0.000 0.418 160 E N 0.607 120.761 120.200 -0.077 0.000 2.153 160 E HA -0.236 4.115 4.350 0.001 0.000 0.194 160 E C 1.942 178.514 176.600 -0.046 0.000 0.988 160 E CA 1.118 57.493 56.400 -0.041 0.000 0.811 160 E CB 0.026 29.725 29.700 -0.003 0.000 0.746 160 E HN 0.522 nan 8.360 nan 0.000 0.466 161 E N -0.043 120.121 120.200 -0.059 0.000 2.230 161 E HA -0.043 4.308 4.350 0.001 0.000 0.192 161 E C 0.270 176.848 176.600 -0.035 0.000 0.987 161 E CA 0.494 56.869 56.400 -0.041 0.000 0.841 161 E CB 0.378 30.052 29.700 -0.043 0.000 0.783 161 E HN 0.142 nan 8.360 nan 0.000 0.481 162 Q N 0.186 119.949 119.800 -0.061 0.000 3.230 162 Q HA 0.118 4.459 4.340 0.001 0.000 0.303 162 Q C -2.181 173.779 176.000 -0.067 0.000 0.884 162 Q CA -1.138 54.637 55.803 -0.047 0.000 0.859 162 Q CB 1.367 30.080 28.738 -0.041 0.000 1.432 162 Q HN 0.067 nan 8.270 nan 0.000 0.403 163 P HA -0.130 nan 4.420 nan 0.000 0.234 163 P C 0.290 177.704 177.300 0.191 0.000 1.167 163 P CA 0.850 64.016 63.100 0.109 0.000 0.763 163 P CB 0.435 32.203 31.700 0.113 0.000 0.835 164 K N -0.317 120.101 120.400 0.030 0.000 2.455 164 K HA 0.144 4.465 4.320 0.001 0.000 0.206 164 K C 0.488 176.936 176.600 -0.254 0.000 1.027 164 K CA -0.318 55.931 56.287 -0.063 0.000 1.113 164 K CB -0.033 32.512 32.500 0.075 0.000 0.850 164 K HN 0.125 nan 8.250 nan 0.000 0.503 165 N N 0.514 119.085 118.700 -0.215 0.000 2.434 165 N HA 0.051 4.791 4.740 0.001 0.000 0.272 165 N C 0.500 175.905 175.510 -0.174 0.000 1.040 165 N CA 0.008 52.986 53.050 -0.120 0.000 0.956 165 N CB 0.639 39.096 38.487 -0.050 0.000 1.108 165 N HN -0.071 nan 8.380 nan 0.000 0.481 166 Y N 2.432 122.722 120.300 -0.017 0.000 2.200 166 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 166 Y C 2.107 178.032 175.900 0.040 0.000 1.137 166 Y CA 1.270 59.413 58.100 0.073 0.000 1.163 166 Y CB 0.150 38.683 38.460 0.122 0.000 0.988 166 Y HN 0.572 nan 8.280 nan 0.000 0.518 167 Q N -0.222 119.654 119.800 0.125 0.000 2.096 167 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 167 Q C 2.524 178.251 176.000 -0.454 0.000 0.982 167 Q CA 2.045 57.795 55.803 -0.089 0.000 0.850 167 Q CB -0.924 27.763 28.738 -0.084 0.000 0.901 167 Q HN 0.548 nan 8.270 nan 0.000 0.422 168 V N -3.441 116.154 119.914 -0.532 0.000 2.515 168 V HA -0.148 3.972 4.120 0.001 0.000 0.250 168 V C 1.577 177.357 176.094 -0.524 0.000 1.058 168 V CA 1.318 63.166 62.300 -0.754 0.000 1.064 168 V CB -0.968 30.473 31.823 -0.636 0.000 0.675 168 V HN 0.344 nan 8.190 nan 0.000 0.461 169 W N 0.264 121.391 121.300 -0.288 0.000 2.418 169 W HA 0.036 4.697 4.660 0.001 0.000 0.292 169 W C 2.671 179.090 176.519 -0.166 0.000 1.213 169 W CA 1.417 58.624 57.345 -0.230 0.000 1.283 169 W CB -0.480 28.892 29.460 -0.147 0.000 1.119 169 W HN 0.436 nan 8.180 nan 0.000 0.542 170 H N -1.447 117.638 119.070 0.026 0.000 2.357 170 H HA -0.220 4.336 4.556 0.001 0.000 0.301 170 H C 2.081 177.331 175.328 -0.129 0.000 1.082 170 H CA 2.472 58.498 56.048 -0.038 0.000 1.342 170 H CB -0.530 29.228 29.762 -0.006 0.000 1.389 170 H HN 0.173 nan 8.280 nan 0.000 0.511 171 H N 0.251 119.081 119.070 -0.399 0.000 2.321 171 H HA -0.064 4.492 4.556 0.001 0.000 0.300 171 H C 2.614 177.690 175.328 -0.421 0.000 1.087 171 H CA 2.043 57.816 56.048 -0.458 0.000 1.319 171 H CB -0.098 29.328 29.762 -0.559 0.000 1.379 171 H HN 0.248 nan 8.280 nan 0.000 0.501 172 R N 0.248 120.547 120.500 -0.336 0.000 2.096 172 R HA -0.141 4.199 4.340 0.001 0.000 0.235 172 R C 2.539 178.694 176.300 -0.242 0.000 1.127 172 R CA 1.559 57.460 56.100 -0.331 0.000 0.968 172 R CB -0.155 29.903 30.300 -0.403 0.000 0.861 172 R HN 0.328 nan 8.270 nan 0.000 0.440 173 R N 0.045 120.405 120.500 -0.234 0.000 2.075 173 R HA -0.089 4.252 4.340 0.001 0.000 0.232 173 R C 2.048 178.080 176.300 -0.445 0.000 1.126 173 R CA 1.546 57.447 56.100 -0.331 0.000 0.963 173 R CB -0.184 29.802 30.300 -0.523 0.000 0.858 173 R HN 0.101 nan 8.270 nan 0.000 0.435 174 V N 1.599 121.149 119.914 -0.606 0.000 2.332 174 V HA -0.273 3.848 4.120 0.001 0.000 0.248 174 V C 2.417 178.016 176.094 -0.825 0.000 1.055 174 V CA 1.802 63.651 62.300 -0.752 0.000 1.038 174 V CB -0.436 30.808 31.823 -0.965 0.000 0.651 174 V HN 0.350 nan 8.190 nan 0.000 0.450 175 L N -0.473 120.330 121.223 -0.700 0.000 2.012 175 L HA -0.174 4.166 4.340 0.001 0.000 0.210 175 L C 2.497 179.329 176.870 -0.064 0.000 1.073 175 L CA 1.344 55.947 54.840 -0.396 0.000 0.748 175 L CB -0.749 41.129 42.059 -0.301 0.000 0.891 175 L HN 0.204 nan 8.230 nan 0.000 0.431 176 V N -0.209 119.705 119.914 0.000 0.000 2.407 176 V HA -0.280 3.840 4.120 0.001 0.000 0.248 176 V C 2.365 178.665 176.094 0.345 0.000 1.055 176 V CA 1.761 64.170 62.300 0.182 0.000 1.049 176 V CB -0.481 31.539 31.823 0.330 0.000 0.662 176 V HN 0.446 nan 8.190 nan 0.000 0.455 177 E N -1.028 119.375 120.200 0.338 0.000 2.077 177 E HA -0.223 4.128 4.350 0.001 0.000 0.193 177 E C 2.121 178.959 176.600 0.396 0.000 0.989 177 E CA 1.593 58.236 56.400 0.406 0.000 0.800 177 E CB -0.162 29.696 29.700 0.264 0.000 0.746 177 E HN 0.647 nan 8.360 nan 0.000 0.452 178 W N 0.654 122.026 121.300 0.121 0.000 2.355 178 W HA -0.104 4.556 4.660 0.001 0.000 0.309 178 W C 1.943 178.507 176.519 0.076 0.000 1.206 178 W CA 0.772 58.161 57.345 0.074 0.000 1.284 178 W CB -0.863 28.615 29.460 0.028 0.000 1.145 178 W HN 0.123 nan 8.180 nan 0.000 0.502 179 L N 0.391 121.809 121.223 0.324 0.000 2.395 179 L HA -0.047 4.294 4.340 0.001 0.000 0.218 179 L C 1.201 178.177 176.870 0.178 0.000 1.130 179 L CA 0.631 55.587 54.840 0.194 0.000 0.826 179 L CB -0.628 41.507 42.059 0.127 0.000 0.941 179 L HN -0.153 nan 8.230 nan 0.000 0.451 180 K N 0.781 121.340 120.400 0.265 0.000 3.016 180 K HA -0.233 4.088 4.320 0.001 0.000 0.262 180 K C -0.207 176.511 176.600 0.196 0.000 1.043 180 K CA 0.887 57.387 56.287 0.354 0.000 0.761 180 K CB -1.703 30.954 32.500 0.262 0.000 1.230 180 K HN 0.386 nan 8.250 nan 0.000 0.485 181 D N 0.186 120.589 120.400 0.004 0.000 2.462 181 D HA 0.245 4.885 4.640 0.001 0.000 0.245 181 D C -1.800 174.288 176.300 -0.354 0.000 1.122 181 D CA -1.967 51.946 54.000 -0.146 0.000 0.864 181 D CB 1.260 42.029 40.800 -0.053 0.000 1.098 181 D HN -0.079 nan 8.370 nan 0.000 0.541 182 P HA 0.063 nan 4.420 nan 0.000 0.266 182 P C 0.828 177.938 177.300 -0.317 0.000 1.381 182 P CA -0.032 62.679 63.100 -0.649 0.000 0.940 182 P CB 0.296 31.254 31.700 -1.236 0.000 1.435 183 S N 0.498 116.068 115.700 -0.217 0.000 2.420 183 S HA -0.223 4.247 4.470 0.001 0.000 0.237 183 S C 1.802 176.350 174.600 -0.087 0.000 1.023 183 S CA 1.159 59.282 58.200 -0.128 0.000 0.991 183 S CB -0.947 62.200 63.200 -0.088 0.000 0.792 183 S HN 0.293 nan 8.310 nan 0.000 0.488 184 Q N -0.014 119.741 119.800 -0.076 0.000 2.396 184 Q HA 0.145 4.486 4.340 0.001 0.000 0.209 184 Q C 1.768 177.784 176.000 0.027 0.000 0.906 184 Q CA 0.244 56.030 55.803 -0.028 0.000 0.927 184 Q CB 0.015 28.728 28.738 -0.042 0.000 1.069 184 Q HN 0.428 nan 8.270 nan 0.000 0.523 185 E N 1.689 121.897 120.200 0.014 0.000 2.033 185 E HA -0.196 4.154 4.350 0.001 0.000 0.199 185 E C 2.058 178.722 176.600 0.107 0.000 1.011 185 E CA 1.160 57.633 56.400 0.123 0.000 0.815 185 E CB -0.433 29.309 29.700 0.070 0.000 0.755 185 E HN 0.358 nan 8.360 nan 0.000 0.451 186 L N 0.675 121.882 121.223 -0.027 0.000 2.079 186 L HA -0.199 4.141 4.340 0.001 0.000 0.210 186 L C 2.653 179.450 176.870 -0.121 0.000 1.081 186 L CA 1.461 56.231 54.840 -0.116 0.000 0.752 186 L CB -0.429 41.525 42.059 -0.175 0.000 0.896 186 L HN 0.218 nan 8.230 nan 0.000 0.433 187 E N 0.063 120.236 120.200 -0.045 0.000 2.072 187 E HA -0.236 4.115 4.350 0.001 0.000 0.190 187 E C 2.168 178.777 176.600 0.015 0.000 0.982 187 E CA 0.934 57.317 56.400 -0.029 0.000 0.803 187 E CB -0.066 29.635 29.700 0.002 0.000 0.755 187 E HN 0.357 nan 8.360 nan 0.000 0.453 188 F N 1.633 121.551 119.950 -0.053 0.000 2.095 188 F HA -0.188 4.340 4.527 0.001 0.000 0.298 188 F C 1.923 177.709 175.800 -0.023 0.000 1.104 188 F CA 1.526 59.502 58.000 -0.041 0.000 1.232 188 F CB -0.319 38.657 39.000 -0.040 0.000 0.987 188 F HN -0.010 nan 8.300 nan 0.000 0.475 189 I N 0.479 120.935 120.570 -0.189 0.000 2.226 189 I HA -0.309 3.862 4.170 0.001 0.000 0.245 189 I C 2.712 178.640 176.117 -0.316 0.000 1.100 189 I CA 1.239 62.368 61.300 -0.285 0.000 1.374 189 I CB -0.993 36.947 38.000 -0.100 0.000 1.057 189 I HN 0.278 nan 8.210 nan 0.000 0.413 190 A N 0.437 123.114 122.820 -0.239 0.000 1.940 190 A HA -0.241 4.079 4.320 0.001 0.000 0.219 190 A C 1.938 179.454 177.584 -0.113 0.000 1.176 190 A CA 2.057 54.013 52.037 -0.135 0.000 0.631 190 A CB -0.532 18.413 19.000 -0.093 0.000 0.814 190 A HN 0.364 nan 8.150 nan 0.000 0.446 191 D N 0.030 120.330 120.400 -0.168 0.000 2.117 191 D HA -0.103 4.538 4.640 0.001 0.000 0.198 191 D C 1.931 178.116 176.300 -0.191 0.000 0.982 191 D CA 0.926 54.838 54.000 -0.147 0.000 0.828 191 D CB -0.267 40.454 40.800 -0.132 0.000 0.967 191 D HN 0.329 nan 8.370 nan 0.000 0.464 192 I N 1.019 121.390 120.570 -0.333 0.000 2.226 192 I HA -0.190 3.981 4.170 0.001 0.000 0.245 192 I C 2.449 178.472 176.117 -0.157 0.000 1.100 192 I CA 0.749 61.892 61.300 -0.262 0.000 1.374 192 I CB -0.958 36.855 38.000 -0.313 0.000 1.057 192 I HN 0.055 nan 8.210 nan 0.000 0.413 193 L N 0.470 121.576 121.223 -0.195 0.000 2.450 193 L HA -0.176 4.164 4.340 0.001 0.000 0.224 193 L C 2.106 178.945 176.870 -0.051 0.000 1.149 193 L CA 0.603 55.349 54.840 -0.155 0.000 0.816 193 L CB -0.601 41.310 42.059 -0.247 0.000 0.932 193 L HN 0.329 nan 8.230 nan 0.000 0.449 194 N N 0.193 118.862 118.700 -0.052 0.000 2.354 194 N HA -0.135 4.606 4.740 0.001 0.000 0.179 194 N C 1.763 177.267 175.510 -0.010 0.000 1.021 194 N CA 0.935 53.974 53.050 -0.018 0.000 0.887 194 N CB 0.178 38.653 38.487 -0.020 0.000 0.974 194 N HN 0.585 nan 8.380 nan 0.000 0.437 195 Q N -1.015 118.773 119.800 -0.021 0.000 2.354 195 Q HA 0.070 4.411 4.340 0.001 0.000 0.203 195 Q C -0.427 175.582 176.000 0.015 0.000 0.933 195 Q CA 0.623 56.424 55.803 -0.004 0.000 0.901 195 Q CB 0.512 29.243 28.738 -0.011 0.000 1.007 195 Q HN -0.013 nan 8.270 nan 0.000 0.495 196 D N -0.401 120.009 120.400 0.016 0.000 2.318 196 D HA 0.282 4.922 4.640 0.001 0.000 0.233 196 D C -0.368 175.972 176.300 0.065 0.000 1.348 196 D CA -0.235 53.793 54.000 0.047 0.000 0.983 196 D CB 1.143 41.977 40.800 0.057 0.000 1.416 196 D HN 0.070 nan 8.370 nan 0.000 0.558 197 A N 3.342 126.223 122.820 0.101 0.000 2.259 197 A HA -0.066 4.255 4.320 0.001 0.000 0.212 197 A C 1.345 179.156 177.584 0.379 0.000 1.178 197 A CA 0.928 53.077 52.037 0.187 0.000 0.734 197 A CB 0.012 19.110 19.000 0.163 0.000 0.774 197 A HN 0.448 nan 8.150 nan 0.000 0.481 198 K N -0.266 120.306 120.400 0.287 0.000 2.469 198 K HA 0.080 4.401 4.320 0.001 0.000 0.204 198 K C 0.070 176.856 176.600 0.310 0.000 1.047 198 K CA -0.418 56.071 56.287 0.336 0.000 1.072 198 K CB 0.275 32.887 32.500 0.187 0.000 0.863 198 K HN 0.298 nan 8.250 nan 0.000 0.530 199 N N 1.512 120.336 118.700 0.205 0.000 2.418 199 N HA -0.133 4.607 4.740 0.001 0.000 0.277 199 N C 0.513 176.097 175.510 0.123 0.000 1.317 199 N CA 0.498 53.621 53.050 0.121 0.000 0.922 199 N CB 0.217 38.725 38.487 0.034 0.000 1.194 199 N HN 0.187 nan 8.380 nan 0.000 0.485 200 Y N 4.738 125.016 120.300 -0.037 0.000 2.207 200 Y HA -0.252 4.299 4.550 0.001 0.000 0.287 200 Y C 2.077 177.797 175.900 -0.301 0.000 1.156 200 Y CA 1.753 59.781 58.100 -0.119 0.000 1.182 200 Y CB 0.029 38.346 38.460 -0.237 0.000 0.979 200 Y HN 0.713 nan 8.280 nan 0.000 0.521 201 H N -1.302 117.606 119.070 -0.270 0.000 2.353 201 H HA -0.136 4.420 4.556 0.001 0.000 0.300 201 H C 2.346 177.004 175.328 -1.116 0.000 1.090 201 H CA 1.255 56.832 56.048 -0.786 0.000 1.327 201 H CB -0.671 28.298 29.762 -1.321 0.000 1.383 201 H HN 0.480 nan 8.280 nan 0.000 0.508 202 A N 0.868 123.179 122.820 -0.847 0.000 1.877 202 A HA -0.172 4.148 4.320 0.001 0.000 0.216 202 A C 2.268 179.550 177.584 -0.504 0.000 1.186 202 A CA 1.309 52.881 52.037 -0.775 0.000 0.620 202 A CB -1.160 17.538 19.000 -0.503 0.000 0.822 202 A HN 0.438 nan 8.150 nan 0.000 0.443 203 W N -0.372 120.746 121.300 -0.304 0.000 2.388 203 W HA -0.104 4.556 4.660 0.001 0.000 0.294 203 W C 2.629 178.962 176.519 -0.310 0.000 1.212 203 W CA 1.321 58.500 57.345 -0.277 0.000 1.271 203 W CB -0.135 29.122 29.460 -0.338 0.000 1.126 203 W HN 0.539 nan 8.180 nan 0.000 0.535 204 Q N -0.384 119.319 119.800 -0.163 0.000 2.079 204 Q HA -0.288 4.053 4.340 0.001 0.000 0.200 204 Q C 2.084 178.093 176.000 0.016 0.000 0.974 204 Q CA 2.052 57.783 55.803 -0.121 0.000 0.840 204 Q CB -0.427 28.246 28.738 -0.109 0.000 0.898 204 Q HN 0.380 nan 8.270 nan 0.000 0.430 205 H N 0.030 119.033 119.070 -0.111 0.000 2.387 205 H HA -0.020 4.536 4.556 0.001 0.000 0.299 205 H C 2.069 177.507 175.328 0.184 0.000 1.090 205 H CA 1.874 57.980 56.048 0.096 0.000 1.332 205 H CB 0.134 29.963 29.762 0.113 0.000 1.386 205 H HN 0.139 nan 8.280 nan 0.000 0.516 206 R N 0.009 120.547 120.500 0.062 0.000 2.081 206 R HA -0.128 4.212 4.340 0.001 0.000 0.235 206 R C 2.229 178.520 176.300 -0.016 0.000 1.131 206 R CA 1.781 57.879 56.100 -0.002 0.000 0.960 206 R CB 0.033 30.297 30.300 -0.060 0.000 0.856 206 R HN 0.532 nan 8.270 nan 0.000 0.436 207 Q N -1.114 118.653 119.800 -0.056 0.000 2.119 207 Q HA -0.217 4.123 4.340 0.001 0.000 0.201 207 Q C 1.711 177.740 176.000 0.049 0.000 0.972 207 Q CA 1.543 57.247 55.803 -0.165 0.000 0.847 207 Q CB -0.210 28.172 28.738 -0.594 0.000 0.903 207 Q HN 0.456 nan 8.270 nan 0.000 0.433 208 W N 1.012 122.263 121.300 -0.081 0.000 2.355 208 W HA -0.202 4.458 4.660 0.001 0.000 0.309 208 W C 1.853 178.354 176.519 -0.030 0.000 1.206 208 W CA 1.328 58.651 57.345 -0.036 0.000 1.284 208 W CB -0.435 28.990 29.460 -0.059 0.000 1.145 208 W HN -0.191 nan 8.180 nan 0.000 0.502 209 V N 1.599 121.380 119.914 -0.223 0.000 2.255 209 V HA -0.357 3.763 4.120 0.001 0.000 0.247 209 V C 2.320 178.227 176.094 -0.312 0.000 1.051 209 V CA 2.341 64.403 62.300 -0.396 0.000 1.018 209 V CB -1.030 30.675 31.823 -0.197 0.000 0.641 209 V HN 0.252 nan 8.190 nan 0.000 0.445 210 I N -0.371 120.021 120.570 -0.296 0.000 2.208 210 I HA -0.324 3.846 4.170 0.001 0.000 0.245 210 I C 2.650 178.349 176.117 -0.696 0.000 1.097 210 I CA 2.012 63.007 61.300 -0.509 0.000 1.363 210 I CB -0.329 37.354 38.000 -0.527 0.000 1.051 210 I HN 0.366 nan 8.210 nan 0.000 0.413 211 Q N 0.977 120.525 119.800 -0.419 0.000 2.046 211 Q HA -0.256 4.085 4.340 0.001 0.000 0.200 211 Q C 2.039 177.902 176.000 -0.228 0.000 0.975 211 Q CA 1.660 57.361 55.803 -0.170 0.000 0.836 211 Q CB -0.038 28.774 28.738 0.123 0.000 0.896 211 Q HN 0.264 nan 8.270 nan 0.000 0.428 212 E N -0.651 119.267 120.200 -0.469 0.000 2.110 212 E HA -0.122 4.229 4.350 0.001 0.000 0.193 212 E C 0.406 176.527 176.600 -0.799 0.000 0.988 212 E CA 1.201 57.181 56.400 -0.701 0.000 0.804 212 E CB -0.044 28.917 29.700 -1.232 0.000 0.745 212 E HN 0.469 nan 8.360 nan 0.000 0.458 213 F N -0.111 119.612 119.950 -0.377 0.000 2.654 213 F HA 0.377 4.905 4.527 0.001 0.000 0.303 213 F C 0.434 176.112 175.800 -0.203 0.000 1.099 213 F CA -0.231 57.618 58.000 -0.252 0.000 1.270 213 F CB 0.176 39.021 39.000 -0.259 0.000 1.024 213 F HN -0.169 nan 8.300 nan 0.000 0.548 214 R N 1.951 122.379 120.500 -0.121 0.000 3.127 214 R HA -0.199 4.141 4.340 0.001 0.000 0.247 214 R C -1.247 174.958 176.300 -0.158 0.000 0.896 214 R CA 0.231 56.286 56.100 -0.075 0.000 0.624 214 R CB -1.555 28.822 30.300 0.128 0.000 1.154 214 R HN 0.459 nan 8.270 nan 0.000 0.474 215 L N 1.547 122.518 121.223 -0.419 0.000 2.956 215 L HA 0.197 4.537 4.340 0.001 0.000 0.232 215 L C 0.841 177.530 176.870 -0.303 0.000 1.291 215 L CA -0.516 54.167 54.840 -0.263 0.000 1.122 215 L CB -0.021 41.907 42.059 -0.218 0.000 1.461 215 L HN 0.361 nan 8.230 nan 0.000 0.470 216 W N -0.690 120.593 121.300 -0.029 0.000 2.576 216 W HA -0.021 4.640 4.660 0.001 0.000 0.270 216 W C 1.816 178.314 176.519 -0.035 0.000 1.255 216 W CA -0.140 57.178 57.345 -0.044 0.000 1.314 216 W CB -0.064 29.343 29.460 -0.088 0.000 1.101 216 W HN 0.317 nan 8.180 nan 0.000 0.595 217 D N 0.543 121.044 120.400 0.168 0.000 2.200 217 D HA -0.247 4.393 4.640 0.001 0.000 0.192 217 D C 0.957 177.297 176.300 0.066 0.000 1.008 217 D CA 1.729 55.784 54.000 0.092 0.000 0.872 217 D CB -0.564 40.268 40.800 0.053 0.000 0.923 217 D HN 0.377 nan 8.370 nan 0.000 0.447 218 N N -1.065 117.668 118.700 0.054 0.000 2.184 218 N HA 0.030 4.771 4.740 0.001 0.000 0.206 218 N C 1.034 176.599 175.510 0.092 0.000 1.151 218 N CA -0.145 52.937 53.050 0.054 0.000 0.878 218 N CB 0.724 39.228 38.487 0.028 0.000 1.014 218 N HN -0.047 nan 8.380 nan 0.000 0.512 219 E N 1.327 121.596 120.200 0.114 0.000 2.077 219 E HA -0.100 4.251 4.350 0.001 0.000 0.193 219 E C 1.649 178.363 176.600 0.190 0.000 0.989 219 E CA 0.758 57.268 56.400 0.183 0.000 0.800 219 E CB -0.073 29.754 29.700 0.211 0.000 0.746 219 E HN 0.213 nan 8.360 nan 0.000 0.452 220 L N 0.926 122.217 121.223 0.112 0.000 2.127 220 L HA -0.160 4.180 4.340 0.001 0.000 0.211 220 L C 2.289 179.160 176.870 0.003 0.000 1.089 220 L CA 1.969 56.827 54.840 0.030 0.000 0.757 220 L CB -0.564 41.478 42.059 -0.028 0.000 0.899 220 L HN 0.286 nan 8.230 nan 0.000 0.434 221 Q N -2.128 117.698 119.800 0.043 0.000 2.123 221 Q HA -0.252 4.088 4.340 0.001 0.000 0.199 221 Q C 2.212 178.256 176.000 0.074 0.000 0.966 221 Q CA 1.445 57.269 55.803 0.034 0.000 0.845 221 Q CB -0.319 28.447 28.738 0.046 0.000 0.907 221 Q HN 0.623 nan 8.270 nan 0.000 0.439 222 Y N 0.459 120.763 120.300 0.007 0.000 2.200 222 Y HA -0.187 4.363 4.550 0.001 0.000 0.290 222 Y C 1.970 177.886 175.900 0.028 0.000 1.137 222 Y CA 1.344 59.459 58.100 0.025 0.000 1.163 222 Y CB -0.317 38.173 38.460 0.050 0.000 0.988 222 Y HN -0.067 nan 8.280 nan 0.000 0.518 223 V N 0.506 120.425 119.914 0.008 0.000 2.343 223 V HA -0.295 3.826 4.120 0.001 0.000 0.247 223 V C 2.020 177.988 176.094 -0.211 0.000 1.051 223 V CA 2.280 64.505 62.300 -0.125 0.000 1.036 223 V CB -0.639 31.137 31.823 -0.078 0.000 0.654 223 V HN 0.359 nan 8.190 nan 0.000 0.451 224 D N -0.700 119.605 120.400 -0.157 0.000 2.144 224 D HA -0.195 4.445 4.640 0.001 0.000 0.199 224 D C 2.187 178.422 176.300 -0.108 0.000 0.984 224 D CA 1.324 55.247 54.000 -0.127 0.000 0.834 224 D CB -0.220 40.525 40.800 -0.092 0.000 0.955 224 D HN 0.516 nan 8.370 nan 0.000 0.465 225 Q N 0.215 119.939 119.800 -0.126 0.000 2.079 225 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 225 Q C 2.294 178.195 176.000 -0.164 0.000 0.974 225 Q CA 0.739 56.470 55.803 -0.120 0.000 0.840 225 Q CB -0.120 28.556 28.738 -0.104 0.000 0.898 225 Q HN 0.305 nan 8.270 nan 0.000 0.430 226 L N 0.531 121.593 121.223 -0.268 0.000 2.141 226 L HA -0.140 4.200 4.340 0.001 0.000 0.209 226 L C 2.467 179.240 176.870 -0.162 0.000 1.094 226 L CA 0.544 55.248 54.840 -0.228 0.000 0.763 226 L CB -0.257 41.634 42.059 -0.281 0.000 0.908 226 L HN 0.290 nan 8.230 nan 0.000 0.437 227 L N -0.430 120.671 121.223 -0.204 0.000 2.201 227 L HA -0.196 4.144 4.340 0.001 0.000 0.212 227 L C 2.494 179.301 176.870 -0.105 0.000 1.105 227 L CA 1.118 55.833 54.840 -0.209 0.000 0.775 227 L CB -0.288 41.567 42.059 -0.340 0.000 0.913 227 L HN 0.226 nan 8.230 nan 0.000 0.440 228 K N -0.095 120.256 120.400 -0.082 0.000 2.155 228 K HA -0.133 4.188 4.320 0.001 0.000 0.203 228 K C 1.878 178.459 176.600 -0.031 0.000 1.052 228 K CA 1.016 57.277 56.287 -0.045 0.000 0.948 228 K CB 0.081 32.560 32.500 -0.034 0.000 0.728 228 K HN 0.349 nan 8.250 nan 0.000 0.448 229 E N 0.271 120.447 120.200 -0.040 0.000 2.152 229 E HA -0.121 4.229 4.350 0.001 0.000 0.192 229 E C -0.103 176.495 176.600 -0.002 0.000 0.983 229 E CA 0.727 57.114 56.400 -0.021 0.000 0.818 229 E CB 0.238 29.921 29.700 -0.027 0.000 0.758 229 E HN 0.098 nan 8.360 nan 0.000 0.467 230 D N -0.606 119.792 120.400 -0.003 0.000 2.362 230 D HA -0.033 4.608 4.640 0.001 0.000 0.228 230 D C -0.052 176.274 176.300 0.043 0.000 1.326 230 D CA -0.175 53.841 54.000 0.027 0.000 0.927 230 D CB 0.868 41.691 40.800 0.039 0.000 1.501 230 D HN -0.121 nan 8.370 nan 0.000 0.519 231 V N 4.250 124.205 119.914 0.068 0.000 3.186 231 V HA -0.033 4.087 4.120 0.001 0.000 0.270 231 V C 1.685 177.956 176.094 0.295 0.000 1.149 231 V CA 1.565 63.955 62.300 0.151 0.000 1.160 231 V CB -0.338 31.568 31.823 0.138 0.000 0.758 231 V HN 0.434 nan 8.190 nan 0.000 0.516 232 R N 0.185 120.792 120.500 0.180 0.000 2.317 232 R HA 0.122 4.463 4.340 0.001 0.000 0.208 232 R C 0.772 177.167 176.300 0.158 0.000 0.914 232 R CA -0.170 56.025 56.100 0.159 0.000 1.060 232 R CB -0.115 30.247 30.300 0.103 0.000 1.015 232 R HN 0.373 nan 8.270 nan 0.000 0.498 233 N N 1.768 120.561 118.700 0.155 0.000 2.406 233 N HA -0.079 4.661 4.740 0.001 0.000 0.274 233 N C 0.438 176.034 175.510 0.143 0.000 1.249 233 N CA 0.284 53.397 53.050 0.105 0.000 0.951 233 N CB 0.540 39.058 38.487 0.053 0.000 1.241 233 N HN 0.051 nan 8.380 nan 0.000 0.485 234 N N 1.941 120.701 118.700 0.101 0.000 2.272 234 N HA -0.112 4.628 4.740 0.001 0.000 0.185 234 N C 1.102 176.593 175.510 -0.032 0.000 1.014 234 N CA 1.305 54.404 53.050 0.082 0.000 0.870 234 N CB 0.240 38.737 38.487 0.018 0.000 0.975 234 N HN 0.377 nan 8.380 nan 0.000 0.433 235 S N -1.040 114.544 115.700 -0.193 0.000 2.383 235 S HA -0.061 4.410 4.470 0.001 0.000 0.227 235 S C 1.940 176.057 174.600 -0.804 0.000 1.026 235 S CA 0.964 58.812 58.200 -0.586 0.000 0.981 235 S CB -0.179 62.514 63.200 -0.846 0.000 0.818 235 S HN 0.190 nan 8.310 nan 0.000 0.472 236 V N -0.176 119.414 119.914 -0.541 0.000 2.453 236 V HA -0.118 4.003 4.120 0.001 0.000 0.247 236 V C 1.836 177.707 176.094 -0.371 0.000 1.048 236 V CA 1.220 63.218 62.300 -0.503 0.000 1.049 236 V CB -0.792 30.830 31.823 -0.334 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.634 121.789 121.300 -0.242 0.000 2.363 237 W HA -0.155 4.506 4.660 0.001 0.000 0.296 237 W C 2.498 178.939 176.519 -0.130 0.000 1.212 237 W CA 1.695 58.909 57.345 -0.217 0.000 1.260 237 W CB -0.510 28.847 29.460 -0.172 0.000 1.131 237 W HN 0.308 nan 8.180 nan 0.000 0.530 238 N N 0.123 118.857 118.700 0.056 0.000 2.188 238 N HA -0.235 4.506 4.740 0.001 0.000 0.184 238 N C 1.731 177.300 175.510 0.098 0.000 1.018 238 N CA 1.634 54.723 53.050 0.065 0.000 0.858 238 N CB -0.313 38.124 38.487 -0.082 0.000 0.989 238 N HN 0.015 nan 8.380 nan 0.000 0.426 239 Q N 0.774 120.521 119.800 -0.088 0.000 2.084 239 Q HA -0.058 4.283 4.340 0.001 0.000 0.202 239 Q C 2.090 178.230 176.000 0.233 0.000 0.978 239 Q CA 1.397 57.242 55.803 0.070 0.000 0.844 239 Q CB -0.238 28.456 28.738 -0.073 0.000 0.898 239 Q HN 0.330 nan 8.270 nan 0.000 0.426 240 R N -0.966 119.578 120.500 0.073 0.000 2.083 240 R HA -0.210 4.130 4.340 0.001 0.000 0.237 240 R C 2.364 178.817 176.300 0.255 0.000 1.137 240 R CA 1.700 57.829 56.100 0.048 0.000 0.951 240 R CB -0.502 29.666 30.300 -0.220 0.000 0.851 240 R HN 0.517 nan 8.270 nan 0.000 0.434 241 H N -0.369 118.912 119.070 0.351 0.000 2.423 241 H HA -0.169 4.388 4.556 0.001 0.000 0.297 241 H C 1.797 177.363 175.328 0.396 0.000 1.075 241 H CA 1.726 58.091 56.048 0.528 0.000 1.342 241 H CB -0.179 29.905 29.762 0.537 0.000 1.395 241 H HN 0.255 nan 8.280 nan 0.000 0.530 242 F N 1.153 121.277 119.950 0.290 0.000 2.102 242 F HA -0.179 4.349 4.527 0.001 0.000 0.298 242 F C 2.320 178.243 175.800 0.205 0.000 1.105 242 F CA 1.444 59.594 58.000 0.250 0.000 1.239 242 F CB -0.821 38.333 39.000 0.256 0.000 0.991 242 F HN -0.047 nan 8.300 nan 0.000 0.474 243 V N 1.189 121.176 119.914 0.121 0.000 2.237 243 V HA -0.325 3.795 4.120 0.001 0.000 0.245 243 V C 2.528 178.479 176.094 -0.238 0.000 1.046 243 V CA 2.339 64.643 62.300 0.007 0.000 1.007 243 V CB -0.704 31.212 31.823 0.156 0.000 0.638 243 V HN 0.392 nan 8.190 nan 0.000 0.445 244 I N 1.141 121.594 120.570 -0.196 0.000 2.163 244 I HA -0.242 3.928 4.170 0.001 0.000 0.243 244 I C 2.624 178.449 176.117 -0.487 0.000 1.085 244 I CA 2.010 63.083 61.300 -0.378 0.000 1.347 244 I CB -0.582 37.137 38.000 -0.468 0.000 1.044 244 I HN 0.495 nan 8.210 nan 0.000 0.408 245 S N 0.274 115.739 115.700 -0.391 0.000 2.474 245 S HA -0.077 4.394 4.470 0.001 0.000 0.235 245 S C 1.494 175.892 174.600 -0.338 0.000 0.997 245 S CA 0.847 58.874 58.200 -0.288 0.000 0.949 245 S CB -0.376 62.709 63.200 -0.192 0.000 0.766 245 S HN 0.441 nan 8.310 nan 0.000 0.517 246 N N 1.084 119.463 118.700 -0.535 0.000 2.236 246 N HA 0.110 4.850 4.740 0.001 0.000 0.196 246 N C 1.192 176.136 175.510 -0.942 0.000 1.114 246 N CA 1.121 53.704 53.050 -0.779 0.000 0.859 246 N CB 0.744 38.497 38.487 -1.222 0.000 0.982 246 N HN 0.805 nan 8.380 nan 0.000 0.493 247 T N -2.461 111.663 114.554 -0.716 0.000 3.066 247 T HA -0.005 4.345 4.350 0.001 0.000 0.176 247 T C 1.979 176.450 174.700 -0.382 0.000 0.826 247 T CA 0.962 62.711 62.100 -0.584 0.000 1.280 247 T CB -0.772 67.814 68.868 -0.471 0.000 2.214 247 T HN 0.019 nan 8.240 nan 0.000 0.399 248 T N -0.399 113.958 114.554 -0.328 0.000 2.821 248 T HA 0.402 4.753 4.350 0.001 0.000 0.267 248 T C 1.508 176.051 174.700 -0.262 0.000 1.046 248 T CA 1.023 62.967 62.100 -0.261 0.000 1.139 248 T CB -1.357 67.367 68.868 -0.241 0.000 0.871 248 T HN 1.716 nan 8.240 nan 0.000 0.454 249 G N 0.272 108.863 108.800 -0.348 0.000 2.728 249 G HA2 -0.135 3.825 3.960 0.001 0.000 0.294 249 G HA3 -0.135 3.825 3.960 0.001 0.000 0.294 249 G C -0.252 174.438 174.900 -0.349 0.000 1.342 249 G CA -0.166 44.770 45.100 -0.273 0.000 0.866 249 G HN 0.368 nan 8.290 nan 0.000 0.534 250 Y N 0.438 120.689 120.300 -0.082 0.000 2.481 250 Y HA 0.288 4.839 4.550 0.001 0.000 0.247 250 Y C 2.686 178.570 175.900 -0.028 0.000 1.151 250 Y CA 0.903 58.971 58.100 -0.054 0.000 1.238 250 Y CB 0.706 39.136 38.460 -0.049 0.000 1.179 250 Y HN 0.748 nan 8.280 nan 0.000 0.524 251 S N -1.304 114.447 115.700 0.084 0.000 2.481 251 S HA -0.110 4.360 4.470 0.001 0.000 0.231 251 S C 0.606 175.229 174.600 0.038 0.000 0.996 251 S CA 0.492 58.728 58.200 0.061 0.000 0.942 251 S CB -0.222 62.998 63.200 0.033 0.000 0.768 251 S HN 0.285 nan 8.310 nan 0.000 0.520 252 D N 1.843 122.248 120.400 0.008 0.000 2.344 252 D HA 0.212 4.852 4.640 0.001 0.000 0.253 252 D C 1.097 177.410 176.300 0.021 0.000 1.255 252 D CA -0.282 53.717 54.000 -0.002 0.000 0.894 252 D CB 0.492 41.269 40.800 -0.038 0.000 1.067 252 D HN 0.154 nan 8.370 nan 0.000 0.492 253 R N 2.888 123.411 120.500 0.038 0.000 2.185 253 R HA -0.228 4.113 4.340 0.001 0.000 0.247 253 R C 1.735 178.061 176.300 0.043 0.000 1.159 253 R CA 1.525 57.659 56.100 0.057 0.000 0.988 253 R CB -0.152 30.184 30.300 0.059 0.000 0.871 253 R HN 0.497 nan 8.270 nan 0.000 0.458 254 A N 0.351 123.184 122.820 0.021 0.000 1.968 254 A HA -0.053 4.267 4.320 0.001 0.000 0.217 254 A C 2.310 179.897 177.584 0.006 0.000 1.169 254 A CA 0.973 53.017 52.037 0.012 0.000 0.638 254 A CB -0.139 18.860 19.000 -0.002 0.000 0.812 254 A HN 0.104 nan 8.150 nan 0.000 0.446 255 V N -0.323 119.586 119.914 -0.009 0.000 2.323 255 V HA -0.187 3.934 4.120 0.001 0.000 0.244 255 V C 2.441 178.556 176.094 0.034 0.000 1.041 255 V CA 1.749 64.030 62.300 -0.032 0.000 1.025 255 V CB -0.782 30.974 31.823 -0.111 0.000 0.656 255 V HN 0.561 nan 8.190 nan 0.000 0.451 256 L N 0.533 121.803 121.223 0.079 0.000 2.043 256 L HA -0.228 4.112 4.340 0.001 0.000 0.212 256 L C 2.469 179.386 176.870 0.078 0.000 1.075 256 L CA 2.448 57.366 54.840 0.129 0.000 0.752 256 L CB -0.700 41.420 42.059 0.103 0.000 0.891 256 L HN 0.493 nan 8.230 nan 0.000 0.432 257 E N -0.720 119.514 120.200 0.057 0.000 2.072 257 E HA -0.287 4.063 4.350 0.001 0.000 0.191 257 E C 2.436 179.072 176.600 0.060 0.000 0.985 257 E CA 1.053 57.481 56.400 0.047 0.000 0.801 257 E CB -0.202 29.524 29.700 0.044 0.000 0.750 257 E HN 0.493 nan 8.360 nan 0.000 0.452 258 R N 0.319 120.855 120.500 0.059 0.000 2.083 258 R HA -0.165 4.176 4.340 0.001 0.000 0.237 258 R C 2.074 178.452 176.300 0.129 0.000 1.137 258 R CA 1.661 57.802 56.100 0.068 0.000 0.951 258 R CB -0.033 30.282 30.300 0.025 0.000 0.851 258 R HN 0.147 nan 8.270 nan 0.000 0.434 259 E N 0.169 120.463 120.200 0.156 0.000 2.047 259 E HA -0.127 4.224 4.350 0.001 0.000 0.191 259 E C 2.133 178.915 176.600 0.302 0.000 0.987 259 E CA 1.152 57.726 56.400 0.289 0.000 0.799 259 E CB -0.316 29.614 29.700 0.384 0.000 0.752 259 E HN 0.195 nan 8.360 nan 0.000 0.449 260 V N 1.497 121.502 119.914 0.152 0.000 2.332 260 V HA -0.275 3.845 4.120 0.001 0.000 0.248 260 V C 2.575 178.706 176.094 0.060 0.000 1.055 260 V CA 1.990 64.326 62.300 0.060 0.000 1.038 260 V CB -0.490 31.310 31.823 -0.038 0.000 0.651 260 V HN 0.206 nan 8.190 nan 0.000 0.450 261 Q N -0.572 119.275 119.800 0.079 0.000 2.084 261 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 261 Q C 2.043 178.101 176.000 0.096 0.000 0.978 261 Q CA 2.120 57.958 55.803 0.058 0.000 0.844 261 Q CB -0.672 28.104 28.738 0.062 0.000 0.898 261 Q HN 0.740 nan 8.270 nan 0.000 0.426 262 Y N 0.165 120.493 120.300 0.048 0.000 2.181 262 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 262 Y C 2.018 177.976 175.900 0.096 0.000 1.146 262 Y CA 2.265 60.401 58.100 0.060 0.000 1.164 262 Y CB -0.480 38.025 38.460 0.074 0.000 0.982 262 Y HN 0.151 nan 8.280 nan 0.000 0.515 263 T N 1.288 115.968 114.554 0.209 0.000 2.737 263 T HA -0.171 4.180 4.350 0.001 0.000 0.265 263 T C 2.023 176.632 174.700 -0.152 0.000 1.038 263 T CA 1.729 63.900 62.100 0.119 0.000 1.144 263 T CB -0.575 68.432 68.868 0.232 0.000 0.866 263 T HN 0.317 nan 8.240 nan 0.000 0.434 264 L N 0.869 121.993 121.223 -0.166 0.000 2.079 264 L HA -0.110 4.230 4.340 0.001 0.000 0.210 264 L C 2.874 179.629 176.870 -0.192 0.000 1.081 264 L CA 1.057 55.753 54.840 -0.240 0.000 0.752 264 L CB -0.530 41.416 42.059 -0.188 0.000 0.896 264 L HN 0.159 nan 8.230 nan 0.000 0.433 265 E N -0.320 119.786 120.200 -0.157 0.000 2.077 265 E HA -0.188 4.162 4.350 0.001 0.000 0.193 265 E C 2.260 178.766 176.600 -0.157 0.000 0.989 265 E CA 1.156 57.469 56.400 -0.143 0.000 0.800 265 E CB -0.198 29.416 29.700 -0.144 0.000 0.746 265 E HN 0.381 nan 8.360 nan 0.000 0.452 266 M N 0.111 119.579 119.600 -0.219 0.000 2.175 266 M HA -0.046 4.435 4.480 0.001 0.000 0.264 266 M C 2.465 178.708 176.300 -0.096 0.000 1.063 266 M CA 0.964 56.178 55.300 -0.144 0.000 1.119 266 M CB -0.826 31.744 32.600 -0.050 0.000 1.377 266 M HN 0.076 nan 8.290 nan 0.000 0.415 267 I N 0.605 121.060 120.570 -0.192 0.000 2.286 267 I HA -0.287 3.883 4.170 0.001 0.000 0.248 267 I C 2.888 179.010 176.117 0.008 0.000 1.115 267 I CA 1.750 62.923 61.300 -0.211 0.000 1.392 267 I CB -0.721 36.955 38.000 -0.540 0.000 1.065 267 I HN 0.339 nan 8.210 nan 0.000 0.418 268 K N 0.709 121.113 120.400 0.006 0.000 2.097 268 K HA -0.151 4.170 4.320 0.001 0.000 0.206 268 K C 1.835 178.542 176.600 0.178 0.000 1.049 268 K CA 1.360 57.745 56.287 0.163 0.000 0.933 268 K CB -1.011 31.498 32.500 0.015 0.000 0.717 268 K HN 0.149 nan 8.250 nan 0.000 0.442 269 L N -0.405 120.857 121.223 0.065 0.000 2.072 269 L HA 0.064 4.405 4.340 0.001 0.000 0.205 269 L C 0.626 177.529 176.870 0.056 0.000 1.079 269 L CA 1.106 55.975 54.840 0.048 0.000 0.752 269 L CB 0.395 42.462 42.059 0.012 0.000 0.906 269 L HN 0.168 nan 8.230 nan 0.000 0.436 270 V N 0.754 120.709 119.914 0.069 0.000 2.558 270 V HA 0.204 4.325 4.120 0.001 0.000 0.261 270 V C -1.567 174.613 176.094 0.144 0.000 0.958 270 V CA -0.791 61.566 62.300 0.094 0.000 0.852 270 V CB 1.285 33.162 31.823 0.091 0.000 1.067 270 V HN 0.049 nan 8.190 nan 0.000 0.468 271 P HA -0.180 nan 4.420 nan 0.000 0.217 271 P C 0.552 178.129 177.300 0.461 0.000 1.148 271 P CA 1.225 64.523 63.100 0.329 0.000 0.828 271 P CB 0.284 32.149 31.700 0.275 0.000 0.783 272 H N 0.354 119.589 119.070 0.275 0.000 2.820 272 H HA 0.374 4.930 4.556 0.001 0.000 0.248 272 H C -0.558 174.961 175.328 0.319 0.000 1.714 272 H CA -0.465 55.794 56.048 0.351 0.000 1.334 272 H CB -1.123 28.764 29.762 0.209 0.000 1.693 272 H HN -0.110 nan 8.280 nan 0.000 0.548 273 N N 2.544 121.328 118.700 0.140 0.000 2.581 273 N HA 0.012 4.753 4.740 0.001 0.000 0.279 273 N C 0.575 175.877 175.510 -0.347 0.000 1.124 273 N CA -0.393 52.614 53.050 -0.072 0.000 0.833 273 N CB 0.933 39.403 38.487 -0.029 0.000 1.338 273 N HN 0.648 nan 8.380 nan 0.000 0.533 274 E N 1.396 121.164 120.200 -0.721 0.000 2.085 274 E HA -0.157 4.194 4.350 0.001 0.000 0.194 274 E C 0.725 177.047 176.600 -0.464 0.000 0.994 274 E CA 1.343 57.187 56.400 -0.928 0.000 0.801 274 E CB 0.332 29.609 29.700 -0.705 0.000 0.743 274 E HN 0.607 nan 8.360 nan 0.000 0.453 275 S N 0.384 115.836 115.700 -0.413 0.000 2.359 275 S HA -0.222 4.248 4.470 0.001 0.000 0.224 275 S C 2.045 176.089 174.600 -0.926 0.000 1.035 275 S CA 1.178 59.068 58.200 -0.516 0.000 1.018 275 S CB -0.343 62.598 63.200 -0.431 0.000 0.876 275 S HN 0.487 nan 8.310 nan 0.000 0.448 276 A N 0.589 122.732 122.820 -1.129 0.000 1.883 276 A HA -0.142 4.178 4.320 0.001 0.000 0.217 276 A C 1.882 179.039 177.584 -0.712 0.000 1.186 276 A CA 1.512 52.730 52.037 -1.366 0.000 0.624 276 A CB -1.154 17.308 19.000 -0.898 0.000 0.822 276 A HN 0.678 nan 8.150 nan 0.000 0.444 277 W N 0.261 121.309 121.300 -0.421 0.000 2.363 277 W HA -0.116 4.545 4.660 0.001 0.000 0.296 277 W C 2.110 178.570 176.519 -0.099 0.000 1.212 277 W CA 1.085 58.319 57.345 -0.186 0.000 1.260 277 W CB -0.278 29.098 29.460 -0.139 0.000 1.131 277 W HN 0.322 nan 8.180 nan 0.000 0.530 278 N N -0.881 117.822 118.700 0.005 0.000 2.188 278 N HA -0.216 4.524 4.740 0.001 0.000 0.184 278 N C 1.361 176.874 175.510 0.004 0.000 1.018 278 N CA 1.309 54.358 53.050 -0.002 0.000 0.858 278 N CB -1.001 37.446 38.487 -0.068 0.000 0.989 278 N HN 0.220 nan 8.380 nan 0.000 0.426 279 Y N 1.238 121.431 120.300 -0.179 0.000 2.163 279 Y HA -0.100 4.451 4.550 0.001 0.000 0.288 279 Y C 2.210 178.096 175.900 -0.025 0.000 1.136 279 Y CA 0.966 59.019 58.100 -0.079 0.000 1.147 279 Y CB -0.622 37.810 38.460 -0.046 0.000 0.987 279 Y HN -0.018 nan 8.280 nan 0.000 0.509 280 L N 1.242 122.455 121.223 -0.017 0.000 2.013 280 L HA -0.228 4.113 4.340 0.001 0.000 0.212 280 L C 2.419 179.344 176.870 0.091 0.000 1.073 280 L CA 2.397 57.225 54.840 -0.020 0.000 0.753 280 L CB -0.945 41.086 42.059 -0.048 0.000 0.890 280 L HN 0.288 nan 8.230 nan 0.000 0.432 281 K N -1.174 119.368 120.400 0.235 0.000 2.155 281 K HA -0.072 4.248 4.320 0.001 0.000 0.203 281 K C 1.979 178.519 176.600 -0.099 0.000 1.052 281 K CA 1.063 57.390 56.287 0.066 0.000 0.948 281 K CB -0.475 31.980 32.500 -0.076 0.000 0.728 281 K HN 0.495 nan 8.250 nan 0.000 0.448 282 G N 2.027 110.744 108.800 -0.139 0.000 2.418 282 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 282 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 282 G C 1.436 176.166 174.900 -0.283 0.000 1.158 282 G CA 1.052 46.027 45.100 -0.209 0.000 0.771 282 G HN 0.518 nan 8.290 nan 0.000 0.545 283 I N -2.268 118.052 120.570 -0.416 0.000 3.564 283 I HA 0.317 4.487 4.170 0.001 0.000 0.294 283 I C 1.709 177.640 176.117 -0.311 0.000 1.289 283 I CA 0.592 61.578 61.300 -0.522 0.000 1.325 283 I CB 0.005 37.517 38.000 -0.814 0.000 1.039 283 I HN 0.098 nan 8.210 nan 0.000 0.474 284 L N 0.519 121.621 121.223 -0.202 0.000 2.685 284 L HA 0.091 4.431 4.340 0.001 0.000 0.235 284 L C 2.608 179.454 176.870 -0.040 0.000 1.070 284 L CA 0.304 55.066 54.840 -0.129 0.000 0.888 284 L CB -0.316 41.656 42.059 -0.145 0.000 1.203 284 L HN 0.251 nan 8.230 nan 0.000 0.499 285 Q N 0.554 120.307 119.800 -0.079 0.000 2.152 285 Q HA -0.266 4.075 4.340 0.001 0.000 0.206 285 Q C 0.763 176.751 176.000 -0.021 0.000 0.985 285 Q CA 2.224 57.988 55.803 -0.065 0.000 0.863 285 Q CB -0.239 28.440 28.738 -0.099 0.000 0.904 285 Q HN 0.369 nan 8.270 nan 0.000 0.422 286 D N 0.163 120.552 120.400 -0.019 0.000 2.323 286 D HA -0.015 4.625 4.640 0.001 0.000 0.209 286 D C 1.780 178.102 176.300 0.036 0.000 0.973 286 D CA 0.429 54.431 54.000 0.005 0.000 0.874 286 D CB 0.104 40.903 40.800 -0.002 0.000 0.930 286 D HN 0.351 nan 8.370 nan 0.000 0.521 287 R N 0.288 120.830 120.500 0.070 0.000 2.161 287 R HA 0.221 4.561 4.340 0.001 0.000 0.213 287 R C 0.914 177.293 176.300 0.132 0.000 1.055 287 R CA 0.706 56.883 56.100 0.129 0.000 0.996 287 R CB 0.049 30.498 30.300 0.249 0.000 0.901 287 R HN 0.060 nan 8.270 nan 0.000 0.456 288 G N 1.384 110.264 108.800 0.134 0.000 3.199 288 G HA2 -0.120 3.841 3.960 0.001 0.000 0.680 288 G HA3 -0.120 3.841 3.960 0.001 0.000 0.680 288 G C 0.285 175.297 174.900 0.186 0.000 1.197 288 G CA -0.669 44.490 45.100 0.099 0.000 1.143 288 G HN 0.101 nan 8.290 nan 0.000 0.492 289 L N 1.465 122.771 121.223 0.138 0.000 2.127 289 L HA -0.131 4.210 4.340 0.001 0.000 0.211 289 L C 2.998 179.993 176.870 0.208 0.000 1.089 289 L CA 2.147 57.104 54.840 0.195 0.000 0.757 289 L CB -0.362 41.719 42.059 0.037 0.000 0.899 289 L HN 0.853 nan 8.230 nan 0.000 0.434 290 S N -0.774 114.983 115.700 0.096 0.000 2.561 290 S HA -0.078 4.393 4.470 0.001 0.000 0.225 290 S C 1.780 176.378 174.600 -0.004 0.000 0.977 290 S CA 0.211 58.444 58.200 0.056 0.000 0.926 290 S CB -0.245 62.974 63.200 0.031 0.000 0.769 290 S HN 0.392 nan 8.310 nan 0.000 0.533 291 R N -0.192 120.253 120.500 -0.092 0.000 2.313 291 R HA 0.176 4.517 4.340 0.001 0.000 0.199 291 R C -0.622 175.321 176.300 -0.596 0.000 0.958 291 R CA 0.322 56.208 56.100 -0.356 0.000 1.047 291 R CB 0.005 30.009 30.300 -0.493 0.000 0.955 291 R HN 0.516 nan 8.270 nan 0.000 0.481 292 Y N 0.464 120.784 120.300 0.034 0.000 2.915 292 Y HA 0.230 4.781 4.550 0.001 0.000 0.350 292 Y C -1.526 174.393 175.900 0.032 0.000 1.061 292 Y CA -2.694 55.427 58.100 0.035 0.000 1.179 292 Y CB 0.870 39.358 38.460 0.046 0.000 1.180 292 Y HN -0.031 nan 8.280 nan 0.000 0.605 293 P HA -0.226 nan 4.420 nan 0.000 0.217 293 P C 0.680 178.024 177.300 0.073 0.000 1.151 293 P CA 1.641 64.781 63.100 0.065 0.000 0.849 293 P CB 0.617 32.336 31.700 0.031 0.000 0.787 294 N N -0.457 118.293 118.700 0.082 0.000 2.331 294 N HA -0.077 4.664 4.740 0.001 0.000 0.180 294 N C 1.801 177.342 175.510 0.052 0.000 1.019 294 N CA 0.434 53.520 53.050 0.060 0.000 0.881 294 N CB -1.052 37.469 38.487 0.057 0.000 0.972 294 N HN 0.125 nan 8.380 nan 0.000 0.435 295 L N 0.712 121.985 121.223 0.083 0.000 2.027 295 L HA -0.018 4.322 4.340 0.001 0.000 0.206 295 L C 1.979 178.863 176.870 0.023 0.000 1.074 295 L CA 1.133 55.997 54.840 0.040 0.000 0.745 295 L CB -0.883 41.222 42.059 0.076 0.000 0.898 295 L HN 0.075 nan 8.230 nan 0.000 0.433 296 L N 0.079 121.337 121.223 0.058 0.000 1.990 296 L HA -0.270 4.071 4.340 0.001 0.000 0.213 296 L C 2.059 178.940 176.870 0.018 0.000 1.072 296 L CA 2.325 57.183 54.840 0.030 0.000 0.755 296 L CB -1.201 40.882 42.059 0.040 0.000 0.889 296 L HN 0.447 nan 8.230 nan 0.000 0.432 297 N N -1.294 117.422 118.700 0.028 0.000 2.244 297 N HA -0.191 4.550 4.740 0.001 0.000 0.183 297 N C 1.805 177.318 175.510 0.006 0.000 1.016 297 N CA 1.036 54.100 53.050 0.022 0.000 0.866 297 N CB -0.154 38.349 38.487 0.025 0.000 0.980 297 N HN 0.525 nan 8.380 nan 0.000 0.430 298 Q N 0.548 120.345 119.800 -0.006 0.000 2.119 298 Q HA -0.001 4.339 4.340 0.001 0.000 0.201 298 Q C 1.772 177.753 176.000 -0.033 0.000 0.972 298 Q CA 0.904 56.691 55.803 -0.027 0.000 0.847 298 Q CB 0.130 28.843 28.738 -0.041 0.000 0.903 298 Q HN 0.396 nan 8.270 nan 0.000 0.433 299 L N -0.061 121.144 121.223 -0.029 0.000 2.072 299 L HA -0.154 4.186 4.340 0.001 0.000 0.205 299 L C 2.229 179.105 176.870 0.009 0.000 1.079 299 L CA 0.681 55.516 54.840 -0.008 0.000 0.752 299 L CB -0.331 41.712 42.059 -0.027 0.000 0.906 299 L HN 0.300 nan 8.230 nan 0.000 0.436 300 L N -0.308 120.919 121.223 0.007 0.000 2.131 300 L HA -0.228 4.112 4.340 0.001 0.000 0.210 300 L C 1.972 178.852 176.870 0.018 0.000 1.092 300 L CA 0.954 55.806 54.840 0.020 0.000 0.759 300 L CB -0.491 41.588 42.059 0.034 0.000 0.903 300 L HN 0.293 nan 8.230 nan 0.000 0.435 301 D N -0.318 120.086 120.400 0.007 0.000 2.234 301 D HA -0.063 4.578 4.640 0.001 0.000 0.205 301 D C 2.337 178.637 176.300 0.000 0.000 0.962 301 D CA 0.832 54.833 54.000 0.002 0.000 0.855 301 D CB 0.127 40.920 40.800 -0.011 0.000 0.951 301 D HN 0.282 nan 8.370 nan 0.000 0.500 302 L N 0.360 121.582 121.223 -0.002 0.000 2.179 302 L HA -0.095 4.246 4.340 0.001 0.000 0.208 302 L C 2.486 179.405 176.870 0.083 0.000 1.096 302 L CA 0.551 55.396 54.840 0.008 0.000 0.779 302 L CB -0.218 41.851 42.059 0.016 0.000 0.922 302 L HN -0.001 nan 8.230 nan 0.000 0.443 303 Q N 0.452 120.288 119.800 0.059 0.000 2.156 303 Q HA -0.246 4.095 4.340 0.001 0.000 0.211 303 Q C -0.479 175.552 176.000 0.053 0.000 0.995 303 Q CA 2.300 58.132 55.803 0.048 0.000 0.877 303 Q CB -0.711 28.040 28.738 0.022 0.000 0.920 303 Q HN 0.314 nan 8.270 nan 0.000 0.416 304 P HA -0.188 nan 4.420 nan 0.000 0.214 304 P C 1.287 178.627 177.300 0.066 0.000 1.163 304 P CA 2.357 65.486 63.100 0.048 0.000 0.889 304 P CB -0.067 31.659 31.700 0.043 0.000 0.790 305 S N -2.494 113.278 115.700 0.121 0.000 2.433 305 S HA -0.023 4.448 4.470 0.001 0.000 0.216 305 S C 1.406 176.090 174.600 0.141 0.000 1.031 305 S CA 0.211 58.494 58.200 0.138 0.000 0.931 305 S CB -1.495 61.831 63.200 0.210 0.000 0.875 305 S HN 0.105 nan 8.310 nan 0.000 0.553 306 H N 2.311 121.412 119.070 0.051 0.000 2.787 306 H HA 0.524 5.080 4.556 0.001 0.000 0.302 306 H C 0.539 175.929 175.328 0.102 0.000 1.098 306 H CA -0.026 56.074 56.048 0.087 0.000 1.192 306 H CB -0.865 28.959 29.762 0.104 0.000 1.316 306 H HN 0.354 nan 8.280 nan 0.000 0.590 307 S N 0.869 116.651 115.700 0.136 0.000 2.593 307 S HA 0.447 4.918 4.470 0.001 0.000 0.269 307 S C 0.308 174.934 174.600 0.045 0.000 1.334 307 S CA 0.087 58.326 58.200 0.064 0.000 1.015 307 S CB 0.363 63.570 63.200 0.011 0.000 0.912 307 S HN 0.606 nan 8.310 nan 0.000 0.541 308 S N 1.995 117.668 115.700 -0.046 0.000 2.611 308 S HA 0.431 4.902 4.470 0.001 0.000 0.270 308 S C -2.725 171.703 174.600 -0.286 0.000 1.131 308 S CA -0.861 57.286 58.200 -0.089 0.000 0.826 308 S CB 1.154 64.374 63.200 0.034 0.000 1.095 308 S HN 0.460 nan 8.310 nan 0.000 0.461 309 P HA -0.064 nan 4.420 nan 0.000 0.220 309 P C 1.011 178.009 177.300 -0.504 0.000 1.148 309 P CA 1.206 64.037 63.100 -0.448 0.000 0.803 309 P CB -0.301 31.151 31.700 -0.413 0.000 0.782 310 Y N -0.150 119.898 120.300 -0.420 0.000 2.200 310 Y HA -0.104 4.446 4.550 0.001 0.000 0.290 310 Y C 2.825 178.123 175.900 -1.003 0.000 1.137 310 Y CA 0.267 57.958 58.100 -0.683 0.000 1.163 310 Y CB -1.059 36.790 38.460 -1.019 0.000 0.988 310 Y HN -0.148 nan 8.280 nan 0.000 0.518 311 L N -0.113 120.480 121.223 -1.050 0.000 2.017 311 L HA -0.222 4.118 4.340 0.001 0.000 0.208 311 L C 2.073 178.718 176.870 -0.376 0.000 1.073 311 L CA 1.169 55.462 54.840 -0.912 0.000 0.745 311 L CB -0.312 41.481 42.059 -0.445 0.000 0.894 311 L HN 0.215 nan 8.230 nan 0.000 0.432 312 I N 0.448 120.828 120.570 -0.316 0.000 2.226 312 I HA -0.245 3.926 4.170 0.001 0.000 0.245 312 I C 2.863 178.841 176.117 -0.231 0.000 1.100 312 I CA 1.509 62.663 61.300 -0.243 0.000 1.374 312 I CB -1.870 35.953 38.000 -0.295 0.000 1.057 312 I HN 0.322 nan 8.210 nan 0.000 0.413 313 A N 0.379 123.050 122.820 -0.249 0.000 1.933 313 A HA -0.237 4.084 4.320 0.001 0.000 0.218 313 A C 2.338 179.921 177.584 -0.001 0.000 1.175 313 A CA 1.215 53.177 52.037 -0.124 0.000 0.628 313 A CB -1.057 18.000 19.000 0.096 0.000 0.814 313 A HN 0.375 nan 8.150 nan 0.000 0.444 314 F N 0.302 120.166 119.950 -0.144 0.000 2.134 314 F HA -0.131 4.396 4.527 0.001 0.000 0.299 314 F C 1.976 177.710 175.800 -0.111 0.000 1.097 314 F CA 1.512 59.473 58.000 -0.066 0.000 1.264 314 F CB -0.073 38.919 39.000 -0.013 0.000 1.001 314 F HN 0.142 nan 8.300 nan 0.000 0.479 315 L N -0.854 120.420 121.223 0.086 0.000 2.046 315 L HA -0.240 4.101 4.340 0.001 0.000 0.208 315 L C 2.334 179.050 176.870 -0.257 0.000 1.077 315 L CA 0.921 55.663 54.840 -0.163 0.000 0.747 315 L CB -0.901 41.052 42.059 -0.176 0.000 0.896 315 L HN -0.023 nan 8.230 nan 0.000 0.432 316 V N -0.084 119.788 119.914 -0.069 0.000 2.287 316 V HA -0.330 3.790 4.120 0.001 0.000 0.248 316 V C 2.144 178.251 176.094 0.022 0.000 1.053 316 V CA 2.042 64.368 62.300 0.042 0.000 1.027 316 V CB -0.558 31.283 31.823 0.029 0.000 0.646 316 V HN 0.459 nan 8.190 nan 0.000 0.447 317 D N -0.236 120.138 120.400 -0.043 0.000 2.144 317 D HA -0.100 4.541 4.640 0.001 0.000 0.199 317 D C 2.096 178.336 176.300 -0.101 0.000 0.984 317 D CA 1.232 55.181 54.000 -0.086 0.000 0.834 317 D CB -0.156 40.520 40.800 -0.206 0.000 0.955 317 D HN 0.402 nan 8.370 nan 0.000 0.465 318 I N 0.101 120.590 120.570 -0.136 0.000 2.142 318 I HA -0.310 3.861 4.170 0.001 0.000 0.240 318 I C 2.271 178.361 176.117 -0.044 0.000 1.078 318 I CA 1.151 62.393 61.300 -0.097 0.000 1.343 318 I CB -0.409 37.514 38.000 -0.127 0.000 1.046 318 I HN 0.059 nan 8.210 nan 0.000 0.405 319 Y N 0.626 120.930 120.300 0.006 0.000 2.165 319 Y HA -0.323 4.227 4.550 0.001 0.000 0.286 319 Y C 2.718 178.578 175.900 -0.066 0.000 1.155 319 Y CA 1.355 59.438 58.100 -0.028 0.000 1.164 319 Y CB -0.267 38.173 38.460 -0.033 0.000 0.978 319 Y HN 0.262 nan 8.280 nan 0.000 0.513 320 E N 0.516 120.775 120.200 0.098 0.000 2.110 320 E HA -0.262 4.089 4.350 0.001 0.000 0.193 320 E C 1.620 178.215 176.600 -0.009 0.000 0.988 320 E CA 1.447 57.857 56.400 0.016 0.000 0.804 320 E CB -0.106 29.616 29.700 0.037 0.000 0.745 320 E HN 0.374 nan 8.360 nan 0.000 0.458 321 D N -0.225 120.179 120.400 0.006 0.000 2.144 321 D HA -0.155 4.485 4.640 0.001 0.000 0.199 321 D C 2.014 178.316 176.300 0.003 0.000 0.984 321 D CA 1.250 55.253 54.000 0.005 0.000 0.834 321 D CB 0.025 40.829 40.800 0.007 0.000 0.955 321 D HN 0.216 nan 8.370 nan 0.000 0.465 322 M N -0.420 119.191 119.600 0.018 0.000 2.065 322 M HA -0.156 4.325 4.480 0.001 0.000 0.259 322 M C 2.330 178.606 176.300 -0.039 0.000 1.069 322 M CA 1.153 56.461 55.300 0.014 0.000 1.110 322 M CB -0.368 32.272 32.600 0.067 0.000 1.328 322 M HN 0.102 nan 8.290 nan 0.000 0.405 323 L N -0.405 120.750 121.223 -0.114 0.000 2.079 323 L HA -0.222 4.118 4.340 0.001 0.000 0.210 323 L C 2.287 179.062 176.870 -0.158 0.000 1.081 323 L CA 1.218 55.892 54.840 -0.276 0.000 0.752 323 L CB -0.623 41.004 42.059 -0.719 0.000 0.896 323 L HN 0.311 nan 8.230 nan 0.000 0.433 324 E N 0.153 120.318 120.200 -0.059 0.000 2.204 324 E HA -0.100 4.250 4.350 0.001 0.000 0.194 324 E C 0.765 177.384 176.600 0.032 0.000 0.989 324 E CA 0.608 57.037 56.400 0.048 0.000 0.824 324 E CB 0.211 29.939 29.700 0.048 0.000 0.756 324 E HN 0.361 nan 8.360 nan 0.000 0.477 325 N N 0.764 119.468 118.700 0.007 0.000 2.671 325 N HA 0.025 4.766 4.740 0.001 0.000 0.303 325 N C -0.695 174.816 175.510 0.002 0.000 1.351 325 N CA 0.663 53.717 53.050 0.006 0.000 0.991 325 N CB 0.775 39.262 38.487 0.000 0.000 1.307 325 N HN 0.172 nan 8.380 nan 0.000 0.512 326 Q N -0.354 119.451 119.800 0.009 0.000 2.398 326 Q HA -0.215 4.126 4.340 0.001 0.000 0.367 326 Q C 0.888 176.886 176.000 -0.004 0.000 1.337 326 Q CA 1.106 56.913 55.803 0.007 0.000 1.130 326 Q CB -2.943 25.802 28.738 0.012 0.000 1.320 326 Q HN 0.717 nan 8.270 nan 0.000 0.352 327 C N -0.526 118.767 119.300 -0.013 0.000 2.640 327 C HA 0.748 5.209 4.460 0.001 0.000 0.330 327 C C 0.264 175.247 174.990 -0.012 0.000 1.416 327 C CA -0.734 58.278 59.018 -0.011 0.000 2.396 327 C CB 0.946 28.681 27.740 -0.010 0.000 2.330 327 C HN 0.732 nan 8.230 nan 0.000 0.704 328 D N 1.403 121.797 120.400 -0.009 0.000 2.255 328 D HA 0.280 4.920 4.640 0.001 0.000 0.249 328 D C 0.057 176.346 176.300 -0.019 0.000 1.078 328 D CA 0.533 54.527 54.000 -0.011 0.000 0.896 328 D CB 0.325 41.121 40.800 -0.007 0.000 1.194 328 D HN 0.679 nan 8.370 nan 0.000 0.429 329 N N 1.553 120.240 118.700 -0.022 0.000 2.783 329 N HA -0.210 4.531 4.740 0.001 0.000 0.247 329 N C 0.983 176.466 175.510 -0.045 0.000 1.089 329 N CA 0.492 53.523 53.050 -0.031 0.000 0.690 329 N CB -0.906 37.560 38.487 -0.034 0.000 0.991 329 N HN 0.551 nan 8.380 nan 0.000 0.552 330 K N 1.093 121.470 120.400 -0.038 0.000 2.015 330 K HA -0.242 4.078 4.320 0.001 0.000 0.216 330 K C 1.664 178.229 176.600 -0.057 0.000 1.052 330 K CA 2.165 58.423 56.287 -0.048 0.000 0.937 330 K CB -0.080 32.406 32.500 -0.023 0.000 0.719 330 K HN 0.201 nan 8.250 nan 0.000 0.446 331 E N 0.591 120.768 120.200 -0.039 0.000 2.204 331 E HA -0.193 4.158 4.350 0.001 0.000 0.195 331 E C 1.439 177.999 176.600 -0.066 0.000 0.990 331 E CA 1.709 58.085 56.400 -0.040 0.000 0.821 331 E CB -0.214 29.471 29.700 -0.026 0.000 0.750 331 E HN 0.464 nan 8.360 nan 0.000 0.477 332 D N -0.808 119.546 120.400 -0.076 0.000 2.123 332 D HA -0.112 4.529 4.640 0.001 0.000 0.200 332 D C 1.716 177.917 176.300 -0.166 0.000 0.976 332 D CA 0.878 54.818 54.000 -0.099 0.000 0.831 332 D CB 0.002 40.754 40.800 -0.080 0.000 0.974 332 D HN 0.134 nan 8.370 nan 0.000 0.469 333 I N 0.595 121.058 120.570 -0.178 0.000 2.252 333 I HA -0.147 4.023 4.170 0.001 0.000 0.245 333 I C 2.383 178.323 176.117 -0.295 0.000 1.102 333 I CA 0.584 61.712 61.300 -0.286 0.000 1.385 333 I CB -1.132 36.764 38.000 -0.174 0.000 1.064 333 I HN 0.224 nan 8.210 nan 0.000 0.414 334 L N 1.717 122.834 121.223 -0.176 0.000 2.042 334 L HA -0.215 4.125 4.340 0.001 0.000 0.210 334 L C 2.122 178.918 176.870 -0.123 0.000 1.076 334 L CA 1.942 56.708 54.840 -0.123 0.000 0.749 334 L CB -0.956 41.068 42.059 -0.059 0.000 0.893 334 L HN 0.218 nan 8.230 nan 0.000 0.432 335 N N 0.015 118.638 118.700 -0.128 0.000 2.166 335 N HA -0.174 4.566 4.740 0.001 0.000 0.186 335 N C 1.744 177.163 175.510 -0.150 0.000 1.019 335 N CA 1.416 54.399 53.050 -0.112 0.000 0.856 335 N CB -0.195 38.236 38.487 -0.093 0.000 0.993 335 N HN 0.503 nan 8.380 nan 0.000 0.426 336 K N 0.806 121.048 120.400 -0.263 0.000 2.097 336 K HA 0.016 4.336 4.320 0.001 0.000 0.206 336 K C 2.089 178.551 176.600 -0.229 0.000 1.049 336 K CA 1.125 57.208 56.287 -0.340 0.000 0.933 336 K CB -0.059 31.991 32.500 -0.750 0.000 0.717 336 K HN 0.110 nan 8.250 nan 0.000 0.442 337 A N 1.674 124.366 122.820 -0.212 0.000 1.841 337 A HA -0.119 4.202 4.320 0.001 0.000 0.214 337 A C 2.146 179.724 177.584 -0.010 0.000 1.195 337 A CA 1.170 53.211 52.037 0.008 0.000 0.611 337 A CB -0.765 18.253 19.000 0.031 0.000 0.835 337 A HN 0.144 nan 8.150 nan 0.000 0.443 338 L N -0.628 120.574 121.223 -0.036 0.000 2.081 338 L HA -0.247 4.094 4.340 0.001 0.000 0.212 338 L C 2.645 179.496 176.870 -0.033 0.000 1.080 338 L CA 1.873 56.698 54.840 -0.026 0.000 0.754 338 L CB -0.585 41.457 42.059 -0.029 0.000 0.893 338 L HN 0.599 nan 8.230 nan 0.000 0.433 339 E N 0.620 120.792 120.200 -0.047 0.000 2.077 339 E HA -0.215 4.135 4.350 0.001 0.000 0.193 339 E C 2.365 178.934 176.600 -0.052 0.000 0.989 339 E CA 1.064 57.436 56.400 -0.046 0.000 0.800 339 E CB 0.009 29.679 29.700 -0.051 0.000 0.746 339 E HN 0.477 nan 8.360 nan 0.000 0.452 340 L N 0.125 121.319 121.223 -0.048 0.000 2.093 340 L HA -0.196 4.144 4.340 0.001 0.000 0.208 340 L C 2.748 179.515 176.870 -0.171 0.000 1.085 340 L CA 0.629 55.414 54.840 -0.092 0.000 0.755 340 L CB -0.359 41.671 42.059 -0.048 0.000 0.904 340 L HN 0.368 nan 8.230 nan 0.000 0.435 341 C N 0.018 119.250 119.300 -0.113 0.000 2.413 341 C HA -0.202 4.258 4.460 0.001 0.000 0.276 341 C C 2.790 177.741 174.990 -0.064 0.000 1.248 341 C CA 1.274 60.238 59.018 -0.090 0.000 1.742 341 C CB -0.653 27.107 27.740 0.034 0.000 2.017 341 C HN 0.567 nan 8.230 nan 0.000 0.481 342 E N 0.592 120.768 120.200 -0.041 0.000 2.150 342 E HA -0.136 4.214 4.350 0.001 0.000 0.193 342 E C 1.907 178.476 176.600 -0.051 0.000 0.985 342 E CA 1.063 57.449 56.400 -0.022 0.000 0.814 342 E CB -0.146 29.544 29.700 -0.016 0.000 0.752 342 E HN 0.624 nan 8.360 nan 0.000 0.466 343 I N 0.492 121.008 120.570 -0.091 0.000 2.252 343 I HA -0.258 3.913 4.170 0.001 0.000 0.245 343 I C 2.264 178.292 176.117 -0.148 0.000 1.102 343 I CA 0.753 61.991 61.300 -0.104 0.000 1.385 343 I CB -0.183 37.750 38.000 -0.112 0.000 1.064 343 I HN 0.219 nan 8.210 nan 0.000 0.414 344 L N 0.590 121.654 121.223 -0.265 0.000 1.994 344 L HA -0.197 4.143 4.340 0.001 0.000 0.208 344 L C 2.880 179.673 176.870 -0.128 0.000 1.071 344 L CA 1.540 56.146 54.840 -0.390 0.000 0.745 344 L CB -0.700 40.710 42.059 -1.081 0.000 0.892 344 L HN 0.216 nan 8.230 nan 0.000 0.431 345 A N -0.401 122.414 122.820 -0.007 0.000 1.908 345 A HA -0.264 4.056 4.320 0.001 0.000 0.218 345 A C 2.392 180.021 177.584 0.075 0.000 1.181 345 A CA 2.079 54.202 52.037 0.143 0.000 0.627 345 A CB -0.413 18.684 19.000 0.161 0.000 0.818 345 A HN 0.333 nan 8.150 nan 0.000 0.445 346 K N -2.047 118.366 120.400 0.022 0.000 2.262 346 K HA 0.003 4.323 4.320 0.001 0.000 0.200 346 K C 1.232 177.831 176.600 -0.003 0.000 1.049 346 K CA 1.063 57.357 56.287 0.011 0.000 0.979 346 K CB 0.158 32.658 32.500 -0.001 0.000 0.773 346 K HN 0.431 nan 8.250 nan 0.000 0.474 347 E N -1.083 119.104 120.200 -0.023 0.000 2.684 347 E HA 0.047 4.397 4.350 0.001 0.000 0.204 347 E C 1.317 177.891 176.600 -0.044 0.000 0.900 347 E CA 0.116 56.497 56.400 -0.031 0.000 1.481 347 E CB 0.542 30.218 29.700 -0.040 0.000 1.468 347 E HN -0.002 nan 8.360 nan 0.000 0.778 348 K N 0.837 121.192 120.400 -0.076 0.000 2.314 348 K HA 0.050 4.370 4.320 0.001 0.000 0.198 348 K C 0.259 176.811 176.600 -0.079 0.000 1.045 348 K CA 0.694 56.922 56.287 -0.099 0.000 0.988 348 K CB 0.452 32.857 32.500 -0.158 0.000 0.783 348 K HN -0.045 nan 8.250 nan 0.000 0.484 349 D N 0.341 120.725 120.400 -0.026 0.000 3.100 349 D HA 0.015 4.655 4.640 0.001 0.000 0.350 349 D C 0.758 177.159 176.300 0.169 0.000 1.310 349 D CA 0.075 54.126 54.000 0.086 0.000 0.741 349 D CB 0.259 41.172 40.800 0.188 0.000 1.248 349 D HN 0.053 nan 8.370 nan 0.000 0.527 350 T N -1.640 112.970 114.554 0.094 0.000 2.803 350 T HA -0.201 4.149 4.350 0.001 0.000 0.269 350 T C 2.076 176.841 174.700 0.108 0.000 1.052 350 T CA 0.679 62.838 62.100 0.098 0.000 1.136 350 T CB -0.248 68.651 68.868 0.051 0.000 0.864 350 T HN 0.411 nan 8.240 nan 0.000 0.467 351 I N 0.368 120.994 120.570 0.094 0.000 2.454 351 I HA -0.052 4.119 4.170 0.001 0.000 0.254 351 I C 2.244 178.411 176.117 0.083 0.000 1.156 351 I CA 1.097 62.440 61.300 0.072 0.000 1.433 351 I CB -0.023 38.010 38.000 0.054 0.000 1.082 351 I HN 0.135 nan 8.210 nan 0.000 0.432 352 R N 0.217 120.807 120.500 0.149 0.000 2.515 352 R HA 0.031 4.372 4.340 0.001 0.000 0.294 352 R C 1.757 178.200 176.300 0.237 0.000 1.021 352 R CA -0.148 56.031 56.100 0.131 0.000 1.081 352 R CB 0.161 30.495 30.300 0.058 0.000 1.263 352 R HN 0.260 nan 8.270 nan 0.000 0.557 353 K N 1.414 121.950 120.400 0.227 0.000 2.052 353 K HA -0.247 4.073 4.320 0.001 0.000 0.215 353 K C 1.118 177.830 176.600 0.186 0.000 1.053 353 K CA 1.818 58.235 56.287 0.217 0.000 0.934 353 K CB 0.173 32.751 32.500 0.129 0.000 0.717 353 K HN 0.071 nan 8.250 nan 0.000 0.450 354 E N -0.378 119.898 120.200 0.126 0.000 2.150 354 E HA -0.196 4.154 4.350 0.001 0.000 0.193 354 E C 1.893 178.567 176.600 0.123 0.000 0.985 354 E CA 1.018 57.478 56.400 0.101 0.000 0.814 354 E CB -0.339 29.393 29.700 0.054 0.000 0.752 354 E HN 0.516 nan 8.360 nan 0.000 0.466 355 Y N -0.096 120.184 120.300 -0.034 0.000 2.163 355 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 355 Y C 1.981 177.862 175.900 -0.031 0.000 1.136 355 Y CA 1.557 59.596 58.100 -0.100 0.000 1.147 355 Y CB -0.658 37.594 38.460 -0.346 0.000 0.987 355 Y HN -0.015 nan 8.280 nan 0.000 0.509 356 W N 0.247 121.556 121.300 0.016 0.000 2.374 356 W HA -0.125 4.535 4.660 0.001 0.000 0.288 356 W C 2.589 179.048 176.519 -0.100 0.000 1.218 356 W CA 1.036 58.318 57.345 -0.105 0.000 1.245 356 W CB -0.227 29.243 29.460 0.017 0.000 1.126 356 W HN -0.098 nan 8.180 nan 0.000 0.545 357 R N -0.416 120.195 120.500 0.185 0.000 2.081 357 R HA -0.216 4.124 4.340 0.001 0.000 0.235 357 R C 2.158 178.500 176.300 0.070 0.000 1.131 357 R CA 1.895 58.063 56.100 0.113 0.000 0.960 357 R CB -1.072 29.292 30.300 0.107 0.000 0.856 357 R HN 0.357 nan 8.270 nan 0.000 0.436 358 Y N 0.233 120.480 120.300 -0.088 0.000 2.224 358 Y HA -0.152 4.398 4.550 0.001 0.000 0.289 358 Y C 1.610 177.411 175.900 -0.165 0.000 1.146 358 Y CA 1.246 59.271 58.100 -0.124 0.000 1.182 358 Y CB -0.057 38.317 38.460 -0.143 0.000 0.983 358 Y HN -0.044 nan 8.280 nan 0.000 0.524 359 I N 0.702 120.989 120.570 -0.471 0.000 2.252 359 I HA -0.180 3.991 4.170 0.001 0.000 0.245 359 I C 2.671 178.652 176.117 -0.226 0.000 1.102 359 I CA 1.456 62.464 61.300 -0.487 0.000 1.385 359 I CB -1.957 35.854 38.000 -0.316 0.000 1.064 359 I HN 0.442 nan 8.210 nan 0.000 0.414 360 G N 1.067 109.814 108.800 -0.088 0.000 2.459 360 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 360 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 360 G C 1.862 176.722 174.900 -0.065 0.000 1.183 360 G CA 0.513 45.592 45.100 -0.036 0.000 0.776 360 G HN 0.316 nan 8.290 nan 0.000 0.552 361 R N 0.348 120.800 120.500 -0.079 0.000 2.105 361 R HA -0.045 4.296 4.340 0.001 0.000 0.239 361 R C 2.989 179.221 176.300 -0.113 0.000 1.135 361 R CA 1.395 57.454 56.100 -0.069 0.000 0.967 361 R CB -0.338 29.942 30.300 -0.034 0.000 0.861 361 R HN 0.329 nan 8.270 nan 0.000 0.442 362 S N 1.156 116.724 115.700 -0.220 0.000 2.368 362 S HA -0.063 4.407 4.470 0.001 0.000 0.225 362 S C 1.971 176.494 174.600 -0.127 0.000 1.030 362 S CA 0.960 59.020 58.200 -0.233 0.000 0.999 362 S CB -0.126 62.825 63.200 -0.415 0.000 0.844 362 S HN 0.214 nan 8.310 nan 0.000 0.459 363 L N 1.282 122.463 121.223 -0.070 0.000 2.056 363 L HA -0.156 4.185 4.340 0.001 0.000 0.207 363 L C 2.770 179.679 176.870 0.066 0.000 1.078 363 L CA 1.169 56.045 54.840 0.059 0.000 0.749 363 L CB -0.620 41.482 42.059 0.071 0.000 0.901 363 L HN 0.356 nan 8.230 nan 0.000 0.433 364 Q N -0.028 119.775 119.800 0.005 0.000 2.002 364 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 364 Q C 2.336 178.320 176.000 -0.028 0.000 0.988 364 Q CA 2.111 57.914 55.803 0.000 0.000 0.843 364 Q CB -0.317 28.412 28.738 -0.014 0.000 0.908 364 Q HN 0.582 nan 8.270 nan 0.000 0.420 365 S N 0.117 115.783 115.700 -0.056 0.000 2.547 365 S HA -0.091 4.379 4.470 0.001 0.000 0.235 365 S C 1.643 176.169 174.600 -0.123 0.000 0.980 365 S CA 1.161 59.318 58.200 -0.071 0.000 0.941 365 S CB 0.067 63.229 63.200 -0.063 0.000 0.763 365 S HN 0.092 nan 8.310 nan 0.000 0.532 366 K N 1.138 121.421 120.400 -0.195 0.000 2.335 366 K HA 0.181 4.501 4.320 0.001 0.000 0.195 366 K C -0.506 175.711 176.600 -0.639 0.000 1.058 366 K CA 0.493 56.523 56.287 -0.428 0.000 0.988 366 K CB 0.122 32.293 32.500 -0.547 0.000 0.880 366 K HN 0.614 nan 8.250 nan 0.000 0.513 367 H N -0.673 118.380 119.070 -0.027 0.000 2.607 367 H HA 0.534 5.090 4.556 0.001 0.000 0.248 367 H C -1.206 174.107 175.328 -0.024 0.000 1.355 367 H CA -0.515 55.519 56.048 -0.023 0.000 1.524 367 H CB 1.256 31.004 29.762 -0.022 0.000 1.563 367 H HN -0.051 nan 8.280 nan 0.000 0.509 368 S N 0.000 115.728 115.700 0.046 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.215 58.200 0.024 0.000 1.107 368 S CB 0.000 63.205 63.200 0.008 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517