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 1tnb_1_E 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 0.000 175.806 175.800 0.010 0.000 0.967 55 F CA 0.000 58.003 58.000 0.004 0.000 1.383 55 F CB 0.000 39.001 39.000 0.002 0.000 1.145 56 L N 2.391 123.761 121.223 0.244 0.000 2.433 56 L HA 0.403 4.743 4.340 0.000 0.000 0.284 56 L C 0.539 177.520 176.870 0.186 0.000 1.120 56 L CA 0.131 55.054 54.840 0.139 0.000 0.879 56 L CB -0.144 41.932 42.059 0.028 0.000 1.232 56 L HN 0.277 nan 8.230 nan 0.000 0.454 57 S N 3.611 119.405 115.700 0.157 0.000 2.558 57 S HA 0.036 4.506 4.470 0.000 0.000 0.288 57 S C 1.511 176.191 174.600 0.133 0.000 1.318 57 S CA -0.268 58.004 58.200 0.120 0.000 1.056 57 S CB 0.366 63.607 63.200 0.068 0.000 0.853 57 S HN 0.720 nan 8.310 nan 0.000 0.505 58 L N 2.698 123.898 121.223 -0.038 0.000 2.353 58 L HA -0.086 4.254 4.340 0.000 0.000 0.220 58 L C 1.430 178.066 176.870 -0.390 0.000 1.133 58 L CA 1.505 56.100 54.840 -0.409 0.000 0.798 58 L CB -0.341 41.526 42.059 -0.320 0.000 0.922 58 L HN 0.806 nan 8.230 nan 0.000 0.445 59 D N -3.201 117.115 120.400 -0.140 0.000 2.398 59 D HA -0.006 4.634 4.640 0.000 0.000 0.210 59 D C 0.906 177.201 176.300 -0.009 0.000 1.094 59 D CA -0.164 53.786 54.000 -0.083 0.000 0.839 59 D CB 0.088 40.858 40.800 -0.049 0.000 0.963 59 D HN -0.056 nan 8.370 nan 0.000 0.506 60 S N 0.694 116.419 115.700 0.042 0.000 2.568 60 S HA 0.121 4.591 4.470 0.000 0.000 0.282 60 S C -1.332 173.318 174.600 0.084 0.000 1.338 60 S CA -0.934 57.310 58.200 0.074 0.000 1.045 60 S CB 1.060 64.325 63.200 0.108 0.000 0.873 60 S HN -0.130 nan 8.310 nan 0.000 0.516 61 P HA -0.043 nan 4.420 nan 0.000 0.217 61 P C 1.155 178.491 177.300 0.061 0.000 1.150 61 P CA 1.320 64.450 63.100 0.049 0.000 0.832 61 P CB -0.187 31.531 31.700 0.030 0.000 0.787 62 T N -5.461 109.126 114.554 0.054 0.000 3.219 62 T HA 0.004 4.354 4.350 0.000 0.000 0.249 62 T C 0.406 175.124 174.700 0.031 0.000 1.099 62 T CA -0.485 61.632 62.100 0.029 0.000 0.988 62 T CB -1.322 67.545 68.868 -0.002 0.000 0.999 62 T HN -0.023 nan 8.240 nan 0.000 0.550 63 Y N 2.089 122.370 120.300 -0.032 0.000 2.702 63 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 63 Y C -0.495 175.370 175.900 -0.058 0.000 1.235 63 Y CA -0.284 57.788 58.100 -0.047 0.000 1.492 63 Y CB 0.444 38.885 38.460 -0.032 0.000 1.308 63 Y HN 0.044 nan 8.280 nan 0.000 0.589 64 V N 7.647 127.090 119.914 -0.785 0.000 2.588 64 V HA 0.239 4.359 4.120 0.000 0.000 0.304 64 V C -0.180 175.481 176.094 -0.720 0.000 1.042 64 V CA -1.342 60.644 62.300 -0.524 0.000 0.877 64 V CB 1.566 33.176 31.823 -0.354 0.000 0.996 64 V HN 0.720 nan 8.190 nan 0.000 0.425 65 L N 3.233 124.290 121.223 -0.276 0.000 2.516 65 L HA 0.033 4.374 4.340 0.000 0.000 0.288 65 L C 1.224 177.920 176.870 -0.290 0.000 1.246 65 L CA 0.406 55.174 54.840 -0.120 0.000 0.844 65 L CB 0.107 42.187 42.059 0.035 0.000 1.106 65 L HN 0.710 nan 8.230 nan 0.000 0.509 66 Y N 1.155 121.196 120.300 -0.432 0.000 2.274 66 Y HA -0.203 4.348 4.550 0.000 0.000 0.290 66 Y C 2.471 177.971 175.900 -0.668 0.000 1.145 66 Y CA 1.278 58.911 58.100 -0.778 0.000 1.203 66 Y CB -0.171 37.468 38.460 -1.368 0.000 0.984 66 Y HN 0.552 nan 8.280 nan 0.000 0.533 67 R N -0.226 120.150 120.500 -0.206 0.000 2.285 67 R HA -0.088 4.253 4.340 0.000 0.000 0.213 67 R C -0.033 176.285 176.300 0.029 0.000 1.068 67 R CA 1.588 57.722 56.100 0.057 0.000 1.004 67 R CB -0.205 30.211 30.300 0.193 0.000 0.873 67 R HN 0.225 nan 8.270 nan 0.000 0.467 68 D N 0.722 121.089 120.400 -0.054 0.000 2.440 68 D HA 0.122 4.763 4.640 0.000 0.000 0.216 68 D C -0.283 175.973 176.300 -0.074 0.000 1.150 68 D CA -0.028 53.945 54.000 -0.044 0.000 0.832 68 D CB 0.485 41.254 40.800 -0.052 0.000 0.992 68 D HN 0.185 nan 8.370 nan 0.000 0.502 69 R N 0.458 120.908 120.500 -0.083 0.000 2.346 69 R HA 0.559 4.899 4.340 0.000 0.000 0.311 69 R C 0.977 177.302 176.300 0.041 0.000 0.983 69 R CA -0.355 55.714 56.100 -0.051 0.000 0.880 69 R CB 1.746 32.006 30.300 -0.066 0.000 1.100 69 R HN -0.126 nan 8.270 nan 0.000 0.453 70 A N 3.441 126.262 122.820 0.002 0.000 1.865 70 A HA -0.237 4.083 4.320 0.000 0.000 0.217 70 A C 1.525 179.100 177.584 -0.015 0.000 1.191 70 A CA 1.610 53.647 52.037 -0.001 0.000 0.623 70 A CB -0.317 18.666 19.000 -0.028 0.000 0.826 70 A HN 0.824 nan 8.150 nan 0.000 0.444 71 E N -1.275 118.884 120.200 -0.068 0.000 2.339 71 E HA -0.235 4.115 4.350 0.000 0.000 0.201 71 E C 0.839 177.193 176.600 -0.409 0.000 1.015 71 E CA 1.401 57.658 56.400 -0.237 0.000 0.841 71 E CB -0.402 29.116 29.700 -0.303 0.000 0.754 71 E HN 0.908 nan 8.360 nan 0.000 0.508 72 W N -0.570 120.730 121.300 0.001 0.000 2.991 72 W HA 0.563 5.223 4.660 0.000 0.000 0.391 72 W C 1.647 178.246 176.519 0.134 0.000 1.054 72 W CA -0.079 57.316 57.345 0.084 0.000 1.856 72 W CB 0.194 29.669 29.460 0.024 0.000 1.132 72 W HN 0.063 nan 8.180 nan 0.000 0.601 73 A N 0.927 123.859 122.820 0.188 0.000 2.019 73 A HA -0.221 4.099 4.320 0.000 0.000 0.219 73 A C 1.917 179.584 177.584 0.138 0.000 1.164 73 A CA 2.108 54.238 52.037 0.155 0.000 0.644 73 A CB -0.517 18.529 19.000 0.077 0.000 0.805 73 A HN 0.396 nan 8.150 nan 0.000 0.449 74 D N -0.505 119.956 120.400 0.103 0.000 2.234 74 D HA -0.040 4.600 4.640 0.000 0.000 0.205 74 D C 0.588 176.951 176.300 0.105 0.000 0.962 74 D CA 0.335 54.378 54.000 0.073 0.000 0.855 74 D CB -0.249 40.564 40.800 0.022 0.000 0.951 74 D HN 0.277 nan 8.370 nan 0.000 0.500 75 I N 2.258 122.945 120.570 0.195 0.000 2.395 75 I HA 0.124 4.294 4.170 0.000 0.000 0.289 75 I C -0.368 175.822 176.117 0.123 0.000 1.023 75 I CA -0.466 60.953 61.300 0.198 0.000 1.350 75 I CB 1.083 39.316 38.000 0.388 0.000 1.409 75 I HN -0.221 nan 8.210 nan 0.000 0.507 76 D N 8.227 128.627 120.400 -0.000 0.000 2.317 76 D HA 0.289 4.930 4.640 0.000 0.000 0.234 76 D C -2.050 174.110 176.300 -0.232 0.000 1.112 76 D CA -1.139 52.818 54.000 -0.072 0.000 0.840 76 D CB 0.821 41.597 40.800 -0.039 0.000 1.078 76 D HN 0.290 nan 8.370 nan 0.000 0.486 77 P HA -0.026 nan 4.420 nan 0.000 0.266 77 P C -0.558 176.576 177.300 -0.277 0.000 1.195 77 P CA -0.220 62.521 63.100 -0.598 0.000 0.768 77 P CB 0.816 32.138 31.700 -0.629 0.000 0.838 78 V N 5.399 125.170 119.914 -0.239 0.000 2.347 78 V HA 0.313 4.433 4.120 0.000 0.000 0.280 78 V C -1.679 174.363 176.094 -0.087 0.000 1.021 78 V CA -1.864 60.356 62.300 -0.135 0.000 0.847 78 V CB 1.277 33.025 31.823 -0.126 0.000 0.990 78 V HN 0.609 nan 8.190 nan 0.000 0.444 79 P HA 0.280 nan 4.420 nan 0.000 0.279 79 P C -1.178 176.119 177.300 -0.004 0.000 1.252 79 P CA -0.598 62.492 63.100 -0.016 0.000 0.811 79 P CB 1.358 33.056 31.700 -0.005 0.000 1.035 80 Q N 2.036 121.845 119.800 0.015 0.000 2.214 80 Q HA 0.416 4.756 4.340 0.000 0.000 0.251 80 Q C -1.129 174.884 176.000 0.023 0.000 0.936 80 Q CA -0.578 55.236 55.803 0.019 0.000 0.894 80 Q CB 0.679 29.434 28.738 0.028 0.000 1.252 80 Q HN 0.539 nan 8.270 nan 0.000 0.448 81 N N 0.344 119.055 118.700 0.019 0.000 2.503 81 N HA 0.229 4.969 4.740 0.000 0.000 0.287 81 N C -1.851 173.669 175.510 0.015 0.000 1.096 81 N CA -0.742 52.318 53.050 0.017 0.000 0.936 81 N CB 1.636 40.130 38.487 0.011 0.000 1.570 81 N HN 0.501 nan 8.380 nan 0.000 0.504 82 D N 1.633 122.043 120.400 0.016 0.000 2.460 82 D HA 0.294 4.934 4.640 0.000 0.000 0.229 82 D C 1.059 177.364 176.300 0.008 0.000 1.170 82 D CA 0.490 54.497 54.000 0.012 0.000 0.827 82 D CB 0.135 40.942 40.800 0.011 0.000 0.973 82 D HN 0.899 nan 8.370 nan 0.000 0.496 83 G N 2.005 110.809 108.800 0.008 0.000 2.749 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 83 G C -1.139 173.763 174.900 0.004 0.000 1.364 83 G CA -0.420 44.683 45.100 0.005 0.000 0.888 83 G HN 0.130 nan 8.290 nan 0.000 0.566 84 P HA -0.041 nan 4.420 nan 0.000 0.216 84 P C 0.783 178.083 177.300 -0.000 0.000 1.157 84 P CA 1.967 65.068 63.100 0.002 0.000 0.880 84 P CB -0.058 31.643 31.700 0.001 0.000 0.791 85 S N 0.568 116.268 115.700 -0.001 0.000 2.399 85 S HA 0.414 4.884 4.470 0.000 0.000 0.215 85 S C -2.496 172.101 174.600 -0.004 0.000 1.456 85 S CA -0.948 57.250 58.200 -0.003 0.000 1.199 85 S CB 0.765 63.963 63.200 -0.003 0.000 1.063 85 S HN 0.067 nan 8.310 nan 0.000 0.476 86 P HA 0.224 nan 4.420 nan 0.000 0.268 86 P C -0.836 176.457 177.300 -0.012 0.000 1.204 86 P CA -0.262 62.834 63.100 -0.007 0.000 0.768 86 P CB 0.559 32.254 31.700 -0.008 0.000 0.842 87 V N 3.545 123.453 119.914 -0.010 0.000 2.513 87 V HA 0.143 4.263 4.120 0.000 0.000 0.299 87 V C 0.264 176.347 176.094 -0.019 0.000 1.035 87 V CA -0.825 61.467 62.300 -0.014 0.000 0.889 87 V CB 1.765 33.583 31.823 -0.008 0.000 0.988 87 V HN 0.456 nan 8.190 nan 0.000 0.440 88 V N 2.667 122.565 119.914 -0.026 0.000 5.578 88 V HA -0.225 3.895 4.120 0.000 0.000 0.275 88 V C 0.475 176.540 176.094 -0.049 0.000 0.642 88 V CA 1.270 63.549 62.300 -0.035 0.000 0.613 88 V CB -1.673 30.135 31.823 -0.025 0.000 0.301 88 V HN 1.102 nan 8.190 nan 0.000 0.782 89 Q N 1.225 120.990 119.800 -0.059 0.000 2.279 89 Q HA 0.603 4.943 4.340 0.000 0.000 0.256 89 Q C -0.193 175.716 176.000 -0.151 0.000 0.937 89 Q CA -0.639 55.117 55.803 -0.079 0.000 0.933 89 Q CB 1.049 29.753 28.738 -0.058 0.000 1.189 89 Q HN 0.748 nan 8.270 nan 0.000 0.417 90 I N 5.302 125.730 120.570 -0.237 0.000 2.365 90 I HA 0.206 4.376 4.170 0.000 0.000 0.291 90 I C -0.044 175.678 176.117 -0.658 0.000 1.004 90 I CA -1.102 59.921 61.300 -0.461 0.000 1.311 90 I CB 0.920 38.550 38.000 -0.617 0.000 1.401 90 I HN 0.612 nan 8.210 nan 0.000 0.491 91 I N 4.471 124.716 120.570 -0.541 0.000 2.395 91 I HA 0.353 4.523 4.170 0.000 0.000 0.289 91 I C -0.989 174.776 176.117 -0.586 0.000 1.023 91 I CA -0.030 61.019 61.300 -0.419 0.000 1.350 91 I CB -0.018 37.853 38.000 -0.214 0.000 1.409 91 I HN 0.276 nan 8.210 nan 0.000 0.507 92 Y N 3.255 123.464 120.300 -0.152 0.000 2.468 92 Y HA 0.590 5.140 4.550 0.000 0.000 0.342 92 Y C 0.901 176.778 175.900 -0.039 0.000 1.021 92 Y CA -0.838 57.151 58.100 -0.185 0.000 1.079 92 Y CB 2.024 40.369 38.460 -0.191 0.000 1.226 92 Y HN 0.829 nan 8.280 nan 0.000 0.460 93 S N 0.612 116.429 115.700 0.195 0.000 2.617 93 S HA 0.077 4.547 4.470 0.000 0.000 0.259 93 S C 0.919 175.638 174.600 0.199 0.000 1.301 93 S CA -0.618 57.681 58.200 0.166 0.000 0.984 93 S CB 0.902 64.199 63.200 0.162 0.000 0.954 93 S HN 0.760 nan 8.310 nan 0.000 0.572 94 E N 0.862 121.151 120.200 0.148 0.000 2.051 94 E HA -0.163 4.187 4.350 0.000 0.000 0.192 94 E C 1.941 178.644 176.600 0.172 0.000 0.991 94 E CA 1.222 57.709 56.400 0.145 0.000 0.799 94 E CB -0.347 29.422 29.700 0.115 0.000 0.748 94 E HN 0.729 nan 8.360 nan 0.000 0.449 95 K N -0.117 120.381 120.400 0.162 0.000 2.009 95 K HA -0.169 4.151 4.320 0.000 0.000 0.210 95 K C 2.203 178.894 176.600 0.152 0.000 1.049 95 K CA 1.202 57.577 56.287 0.146 0.000 0.929 95 K CB -0.312 32.209 32.500 0.035 0.000 0.714 95 K HN 0.008 nan 8.250 nan 0.000 0.440 96 F N 1.311 121.299 119.950 0.062 0.000 2.046 96 F HA -0.260 4.267 4.527 0.000 0.000 0.297 96 F C 2.698 178.520 175.800 0.036 0.000 1.123 96 F CA 1.932 59.967 58.000 0.058 0.000 1.199 96 F CB -0.160 38.899 39.000 0.099 0.000 0.972 96 F HN -0.004 nan 8.300 nan 0.000 0.474 97 R N 0.275 120.988 120.500 0.354 0.000 2.127 97 R HA -0.232 4.108 4.340 0.000 0.000 0.238 97 R C 1.887 178.280 176.300 0.155 0.000 1.134 97 R CA 2.120 58.345 56.100 0.208 0.000 0.975 97 R CB -0.613 29.798 30.300 0.185 0.000 0.865 97 R HN 0.444 nan 8.270 nan 0.000 0.447 98 D N -0.923 119.568 120.400 0.152 0.000 2.078 98 D HA -0.139 4.501 4.640 0.000 0.000 0.193 98 D C 1.794 178.111 176.300 0.028 0.000 0.990 98 D CA 1.644 55.733 54.000 0.148 0.000 0.827 98 D CB 0.086 40.991 40.800 0.175 0.000 0.975 98 D HN 0.060 nan 8.370 nan 0.000 0.451 99 V N -0.154 119.688 119.914 -0.120 0.000 2.282 99 V HA -0.277 3.843 4.120 0.000 0.000 0.249 99 V C 1.998 177.797 176.094 -0.492 0.000 1.057 99 V CA 1.723 63.733 62.300 -0.484 0.000 1.032 99 V CB -0.760 30.762 31.823 -0.502 0.000 0.645 99 V HN 0.352 nan 8.190 nan 0.000 0.447 100 Y N -0.034 120.132 120.300 -0.224 0.000 2.395 100 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 100 Y C 2.414 178.283 175.900 -0.052 0.000 1.123 100 Y CA 1.212 59.238 58.100 -0.124 0.000 1.227 100 Y CB -0.202 38.170 38.460 -0.146 0.000 1.012 100 Y HN 0.300 nan 8.280 nan 0.000 0.552 101 D N -1.197 119.231 120.400 0.046 0.000 2.178 101 D HA -0.182 4.458 4.640 0.000 0.000 0.202 101 D C 1.510 177.681 176.300 -0.216 0.000 0.974 101 D CA 1.404 55.377 54.000 -0.045 0.000 0.841 101 D CB -0.213 40.571 40.800 -0.027 0.000 0.953 101 D HN 0.365 nan 8.370 nan 0.000 0.478 102 Y N -0.641 119.521 120.300 -0.231 0.000 2.365 102 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 102 Y C 1.982 177.708 175.900 -0.291 0.000 1.119 102 Y CA 0.154 58.067 58.100 -0.311 0.000 1.203 102 Y CB -0.325 37.756 38.460 -0.632 0.000 1.026 102 Y HN -0.098 nan 8.280 nan 0.000 0.549 103 F N 1.165 120.909 119.950 -0.345 0.000 2.102 103 F HA -0.196 4.331 4.527 0.000 0.000 0.298 103 F C 2.207 177.859 175.800 -0.248 0.000 1.105 103 F CA 1.573 59.364 58.000 -0.347 0.000 1.239 103 F CB -0.383 38.315 39.000 -0.504 0.000 0.991 103 F HN -0.175 nan 8.300 nan 0.000 0.474 104 R N 0.390 120.743 120.500 -0.246 0.000 2.103 104 R HA -0.192 4.148 4.340 0.000 0.000 0.242 104 R C 2.463 178.564 176.300 -0.332 0.000 1.142 104 R CA 1.412 57.336 56.100 -0.293 0.000 0.960 104 R CB -1.081 29.155 30.300 -0.106 0.000 0.858 104 R HN 0.434 nan 8.270 nan 0.000 0.439 105 A N 0.838 123.495 122.820 -0.271 0.000 1.845 105 A HA -0.140 4.180 4.320 0.000 0.000 0.215 105 A C 2.430 179.903 177.584 -0.185 0.000 1.195 105 A CA 1.728 53.639 52.037 -0.210 0.000 0.616 105 A CB -0.732 18.138 19.000 -0.218 0.000 0.832 105 A HN 0.123 nan 8.150 nan 0.000 0.443 106 V N 0.233 120.042 119.914 -0.175 0.000 2.287 106 V HA -0.239 3.881 4.120 0.000 0.000 0.248 106 V C 2.499 178.369 176.094 -0.373 0.000 1.053 106 V CA 1.778 64.006 62.300 -0.120 0.000 1.027 106 V CB -0.850 30.993 31.823 0.033 0.000 0.646 106 V HN 0.579 nan 8.190 nan 0.000 0.447 107 L N 0.127 120.884 121.223 -0.776 0.000 1.989 107 L HA -0.250 4.091 4.340 0.000 0.000 0.211 107 L C 2.599 179.179 176.870 -0.483 0.000 1.071 107 L CA 2.431 56.672 54.840 -0.999 0.000 0.749 107 L CB -0.878 40.425 42.059 -1.259 0.000 0.890 107 L HN 0.491 nan 8.230 nan 0.000 0.431 108 Q N -0.061 119.531 119.800 -0.346 0.000 2.234 108 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 108 Q C 1.599 177.528 176.000 -0.119 0.000 0.980 108 Q CA 1.566 57.255 55.803 -0.189 0.000 0.869 108 Q CB 0.104 28.750 28.738 -0.153 0.000 0.912 108 Q HN 0.458 nan 8.270 nan 0.000 0.436 109 R N 0.138 120.571 120.500 -0.112 0.000 2.393 109 R HA 0.041 4.381 4.340 0.000 0.000 0.244 109 R C -0.185 176.116 176.300 0.001 0.000 0.920 109 R CA 0.366 56.442 56.100 -0.040 0.000 1.076 109 R CB 0.399 30.687 30.300 -0.019 0.000 1.119 109 R HN 0.146 nan 8.270 nan 0.000 0.524 110 D N 2.550 122.942 120.400 -0.013 0.000 2.702 110 D HA -0.230 4.410 4.640 0.000 0.000 0.233 110 D C -0.594 175.824 176.300 0.196 0.000 1.164 110 D CA 0.789 54.863 54.000 0.123 0.000 0.638 110 D CB -0.675 40.193 40.800 0.114 0.000 1.041 110 D HN 0.467 nan 8.370 nan 0.000 0.422 111 E N 0.664 120.982 120.200 0.198 0.000 2.159 111 E HA -0.015 4.335 4.350 0.000 0.000 0.272 111 E C 0.223 176.971 176.600 0.245 0.000 1.138 111 E CA -0.431 56.082 56.400 0.187 0.000 0.915 111 E CB 0.382 30.174 29.700 0.153 0.000 1.028 111 E HN 0.051 nan 8.360 nan 0.000 0.423 112 R N 3.134 123.708 120.500 0.124 0.000 4.779 112 R HA 0.080 4.421 4.340 0.000 0.000 0.217 112 R C 0.029 176.343 176.300 0.023 0.000 1.934 112 R CA -0.081 56.040 56.100 0.035 0.000 1.623 112 R CB -0.993 29.300 30.300 -0.011 0.000 1.364 112 R HN 0.419 nan 8.270 nan 0.000 0.799 113 S N -1.234 114.511 115.700 0.075 0.000 2.693 113 S HA 0.269 4.739 4.470 0.000 0.000 0.276 113 S C 0.947 175.594 174.600 0.078 0.000 1.192 113 S CA -0.798 57.433 58.200 0.052 0.000 0.994 113 S CB 2.135 65.359 63.200 0.039 0.000 1.012 113 S HN 0.159 nan 8.310 nan 0.000 0.550 114 E N 0.791 121.023 120.200 0.053 0.000 2.158 114 E HA -0.079 4.271 4.350 0.000 0.000 0.191 114 E C 2.237 178.948 176.600 0.186 0.000 0.982 114 E CA 0.690 57.145 56.400 0.092 0.000 0.823 114 E CB -0.136 29.586 29.700 0.036 0.000 0.766 114 E HN 0.822 nan 8.360 nan 0.000 0.468 115 R N 0.097 120.679 120.500 0.137 0.000 2.115 115 R HA 0.101 4.441 4.340 0.000 0.000 0.226 115 R C 2.172 178.760 176.300 0.481 0.000 1.100 115 R CA 1.181 57.421 56.100 0.234 0.000 0.980 115 R CB -0.388 29.844 30.300 -0.113 0.000 0.875 115 R HN -0.017 nan 8.270 nan 0.000 0.445 116 A N 1.379 124.446 122.820 0.411 0.000 1.873 116 A HA -0.128 4.192 4.320 0.000 0.000 0.215 116 A C 1.993 179.793 177.584 0.360 0.000 1.186 116 A CA 1.039 53.368 52.037 0.486 0.000 0.616 116 A CB -0.734 18.546 19.000 0.467 0.000 0.823 116 A HN 0.438 nan 8.150 nan 0.000 0.442 117 F N 0.900 120.921 119.950 0.118 0.000 2.120 117 F HA -0.205 4.322 4.527 0.000 0.000 0.300 117 F C 2.128 177.933 175.800 0.008 0.000 1.095 117 F CA 2.250 60.259 58.000 0.015 0.000 1.249 117 F CB -0.190 38.786 39.000 -0.040 0.000 0.995 117 F HN 0.139 nan 8.300 nan 0.000 0.480 118 K N -0.369 120.067 120.400 0.060 0.000 2.097 118 K HA -0.158 4.162 4.320 0.000 0.000 0.205 118 K C 1.952 178.529 176.600 -0.039 0.000 1.050 118 K CA 1.287 57.545 56.287 -0.047 0.000 0.938 118 K CB -0.518 32.064 32.500 0.137 0.000 0.718 118 K HN 0.267 nan 8.250 nan 0.000 0.442 119 L N 1.519 122.800 121.223 0.097 0.000 2.083 119 L HA -0.179 4.161 4.340 0.000 0.000 0.209 119 L C 2.311 179.065 176.870 -0.193 0.000 1.083 119 L CA 2.210 57.039 54.840 -0.019 0.000 0.752 119 L CB -1.100 40.946 42.059 -0.022 0.000 0.899 119 L HN 0.303 nan 8.230 nan 0.000 0.433 120 T N -2.848 111.601 114.554 -0.175 0.000 2.803 120 T HA -0.280 4.070 4.350 0.000 0.000 0.269 120 T C 2.108 176.535 174.700 -0.454 0.000 1.052 120 T CA 1.394 63.304 62.100 -0.317 0.000 1.136 120 T CB -0.624 68.091 68.868 -0.256 0.000 0.864 120 T HN 0.447 nan 8.240 nan 0.000 0.467 121 R N 1.138 121.373 120.500 -0.442 0.000 2.091 121 R HA -0.142 4.199 4.340 0.000 0.000 0.238 121 R C 1.723 177.860 176.300 -0.271 0.000 1.136 121 R CA 2.036 57.906 56.100 -0.384 0.000 0.959 121 R CB -0.421 29.643 30.300 -0.394 0.000 0.856 121 R HN 0.405 nan 8.270 nan 0.000 0.437 122 D N 0.026 120.273 120.400 -0.255 0.000 2.149 122 D HA -0.060 4.580 4.640 0.000 0.000 0.201 122 D C 1.701 177.772 176.300 -0.381 0.000 0.972 122 D CA 1.361 55.221 54.000 -0.233 0.000 0.835 122 D CB -0.225 40.493 40.800 -0.136 0.000 0.966 122 D HN 0.335 nan 8.370 nan 0.000 0.476 123 A N 0.634 123.123 122.820 -0.552 0.000 1.933 123 A HA -0.115 4.205 4.320 0.000 0.000 0.218 123 A C 2.310 179.625 177.584 -0.447 0.000 1.175 123 A CA 0.825 52.401 52.037 -0.768 0.000 0.628 123 A CB -0.662 17.644 19.000 -1.156 0.000 0.814 123 A HN 0.191 nan 8.150 nan 0.000 0.444 124 I N -0.903 119.392 120.570 -0.458 0.000 2.315 124 I HA -0.202 3.968 4.170 0.000 0.000 0.248 124 I C 2.548 178.556 176.117 -0.183 0.000 1.117 124 I CA 1.407 62.472 61.300 -0.391 0.000 1.404 124 I CB -0.276 37.365 38.000 -0.598 0.000 1.071 124 I HN 0.477 nan 8.210 nan 0.000 0.419 125 E N 1.081 121.178 120.200 -0.172 0.000 2.106 125 E HA -0.192 4.158 4.350 0.000 0.000 0.192 125 E C 2.360 178.909 176.600 -0.084 0.000 0.984 125 E CA 1.006 57.348 56.400 -0.097 0.000 0.806 125 E CB 0.090 29.733 29.700 -0.096 0.000 0.750 125 E HN 0.469 nan 8.360 nan 0.000 0.458 126 L N 0.021 121.143 121.223 -0.168 0.000 2.156 126 L HA -0.080 4.260 4.340 0.000 0.000 0.208 126 L C 0.840 177.748 176.870 0.064 0.000 1.095 126 L CA 0.606 55.335 54.840 -0.186 0.000 0.770 126 L CB 0.015 41.630 42.059 -0.740 0.000 0.914 126 L HN 0.076 nan 8.230 nan 0.000 0.439 127 N N -0.921 117.806 118.700 0.046 0.000 2.969 127 N HA 0.186 4.926 4.740 0.000 0.000 0.230 127 N C 0.003 175.572 175.510 0.098 0.000 1.397 127 N CA 0.192 53.318 53.050 0.128 0.000 0.762 127 N CB 0.993 39.586 38.487 0.177 0.000 1.495 127 N HN 0.011 nan 8.380 nan 0.000 0.583 128 A N 1.784 124.689 122.820 0.141 0.000 2.239 128 A HA 0.296 4.616 4.320 0.000 0.000 0.209 128 A C 1.646 179.485 177.584 0.426 0.000 1.171 128 A CA 1.153 53.375 52.037 0.308 0.000 0.768 128 A CB -0.259 18.925 19.000 0.306 0.000 0.790 128 A HN 0.669 nan 8.150 nan 0.000 0.478 129 A N -0.324 122.653 122.820 0.263 0.000 2.275 129 A HA 0.100 4.420 4.320 0.000 0.000 0.212 129 A C 0.999 178.744 177.584 0.270 0.000 1.201 129 A CA -0.135 52.057 52.037 0.258 0.000 0.843 129 A CB -0.281 18.833 19.000 0.191 0.000 0.873 129 A HN 0.409 nan 8.150 nan 0.000 0.492 130 N N 1.044 119.868 118.700 0.206 0.000 2.421 130 N HA 0.051 4.791 4.740 0.000 0.000 0.260 130 N C 0.780 176.406 175.510 0.192 0.000 1.173 130 N CA -0.183 52.910 53.050 0.072 0.000 0.960 130 N CB 0.142 38.604 38.487 -0.043 0.000 1.273 130 N HN 0.525 nan 8.380 nan 0.000 0.497 131 Y N 2.177 122.647 120.300 0.282 0.000 2.256 131 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 131 Y C 1.793 177.913 175.900 0.367 0.000 1.155 131 Y CA 1.036 59.338 58.100 0.336 0.000 1.203 131 Y CB -0.919 37.661 38.460 0.199 0.000 0.980 131 Y HN 0.224 nan 8.280 nan 0.000 0.530 132 T N 0.537 115.050 114.554 -0.068 0.000 2.777 132 T HA -0.143 4.207 4.350 0.000 0.000 0.266 132 T C 2.068 176.990 174.700 0.370 0.000 1.040 132 T CA 1.675 63.891 62.100 0.194 0.000 1.141 132 T CB -0.666 68.231 68.868 0.049 0.000 0.868 132 T HN 0.289 nan 8.240 nan 0.000 0.444 133 V N -0.078 119.932 119.914 0.160 0.000 2.287 133 V HA -0.193 3.927 4.120 0.000 0.000 0.248 133 V C 2.083 178.234 176.094 0.094 0.000 1.053 133 V CA 1.528 63.818 62.300 -0.017 0.000 1.027 133 V CB -0.713 30.784 31.823 -0.542 0.000 0.646 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.614 120.778 121.300 0.152 0.000 2.363 134 W HA -0.172 4.488 4.660 0.000 0.000 0.296 134 W C 2.642 179.340 176.519 0.298 0.000 1.212 134 W CA 1.654 59.084 57.345 0.142 0.000 1.260 134 W CB -0.543 28.987 29.460 0.116 0.000 1.131 134 W HN 0.388 nan 8.180 nan 0.000 0.530 135 H N -0.873 118.510 119.070 0.521 0.000 2.293 135 H HA -0.263 4.293 4.556 0.000 0.000 0.300 135 H C 1.965 177.558 175.328 0.442 0.000 1.082 135 H CA 2.142 58.467 56.048 0.462 0.000 1.308 135 H CB -1.031 28.986 29.762 0.426 0.000 1.375 135 H HN 0.093 nan 8.280 nan 0.000 0.495 136 F N 1.443 121.465 119.950 0.120 0.000 2.161 136 F HA -0.136 4.391 4.527 0.000 0.000 0.300 136 F C 2.818 178.690 175.800 0.120 0.000 1.089 136 F CA 1.894 59.919 58.000 0.043 0.000 1.282 136 F CB -0.446 38.668 39.000 0.190 0.000 1.010 136 F HN 0.140 nan 8.300 nan 0.000 0.485 137 R N 0.154 120.761 120.500 0.178 0.000 2.096 137 R HA -0.147 4.193 4.340 0.000 0.000 0.235 137 R C 2.451 178.892 176.300 0.235 0.000 1.127 137 R CA 1.410 57.585 56.100 0.125 0.000 0.968 137 R CB -0.231 30.108 30.300 0.065 0.000 0.861 137 R HN 0.250 nan 8.270 nan 0.000 0.440 138 R N -0.262 120.428 120.500 0.316 0.000 2.092 138 R HA -0.064 4.276 4.340 0.000 0.000 0.231 138 R C 2.271 178.738 176.300 0.278 0.000 1.119 138 R CA 1.344 57.700 56.100 0.426 0.000 0.970 138 R CB -0.159 30.416 30.300 0.458 0.000 0.864 138 R HN 0.099 nan 8.270 nan 0.000 0.440 139 V N 1.651 121.583 119.914 0.031 0.000 2.287 139 V HA -0.269 3.851 4.120 0.000 0.000 0.248 139 V C 2.321 178.343 176.094 -0.120 0.000 1.053 139 V CA 1.761 64.014 62.300 -0.078 0.000 1.027 139 V CB -0.428 31.268 31.823 -0.211 0.000 0.646 139 V HN 0.303 nan 8.190 nan 0.000 0.447 140 L N -0.907 120.183 121.223 -0.222 0.000 2.046 140 L HA -0.186 4.154 4.340 0.000 0.000 0.208 140 L C 2.463 179.264 176.870 -0.115 0.000 1.077 140 L CA 1.387 56.114 54.840 -0.188 0.000 0.747 140 L CB -0.637 41.340 42.059 -0.137 0.000 0.896 140 L HN 0.296 nan 8.230 nan 0.000 0.432 141 L N -0.364 120.878 121.223 0.033 0.000 2.051 141 L HA -0.278 4.062 4.340 0.000 0.000 0.214 141 L C 2.922 179.747 176.870 -0.075 0.000 1.076 141 L CA 1.567 56.425 54.840 0.029 0.000 0.758 141 L CB -0.419 41.842 42.059 0.337 0.000 0.890 141 L HN 0.285 nan 8.230 nan 0.000 0.433 142 R N -1.044 119.405 120.500 -0.085 0.000 2.052 142 R HA -0.065 4.276 4.340 0.000 0.000 0.226 142 R C 2.475 178.681 176.300 -0.157 0.000 1.145 142 R CA 1.383 57.367 56.100 -0.192 0.000 0.952 142 R CB -0.547 29.621 30.300 -0.220 0.000 0.847 142 R HN 0.182 nan 8.270 nan 0.000 0.431 143 S N 1.653 117.276 115.700 -0.129 0.000 2.369 143 S HA -0.140 4.330 4.470 0.000 0.000 0.225 143 S C 1.807 176.329 174.600 -0.129 0.000 1.043 143 S CA 1.408 59.539 58.200 -0.114 0.000 1.074 143 S CB -0.320 62.817 63.200 -0.104 0.000 0.962 143 S HN 0.241 nan 8.310 nan 0.000 0.433 144 L N 1.235 122.356 121.223 -0.169 0.000 2.650 144 L HA 0.111 4.451 4.340 0.000 0.000 0.235 144 L C 0.260 177.014 176.870 -0.193 0.000 1.149 144 L CA 0.154 54.879 54.840 -0.193 0.000 0.887 144 L CB -0.819 41.071 42.059 -0.282 0.000 1.021 144 L HN 0.351 nan 8.230 nan 0.000 0.441 145 Q N 1.012 120.709 119.800 -0.173 0.000 2.431 145 Q HA -0.175 4.165 4.340 0.000 0.000 0.344 145 Q C -0.256 175.651 176.000 -0.155 0.000 1.384 145 Q CA 0.632 56.344 55.803 -0.152 0.000 0.984 145 Q CB -0.876 27.789 28.738 -0.121 0.000 1.204 145 Q HN 0.411 nan 8.270 nan 0.000 0.392 146 K N 1.062 121.344 120.400 -0.196 0.000 2.219 146 K HA 0.084 4.404 4.320 0.000 0.000 0.258 146 K C 0.173 176.720 176.600 -0.087 0.000 1.008 146 K CA -0.425 55.741 56.287 -0.202 0.000 0.928 146 K CB 0.407 32.700 32.500 -0.345 0.000 0.983 146 K HN 0.140 nan 8.250 nan 0.000 0.484 147 D N 2.236 122.600 120.400 -0.061 0.000 2.342 147 D HA -0.005 4.635 4.640 0.000 0.000 0.260 147 D C 1.014 177.335 176.300 0.035 0.000 1.278 147 D CA 0.116 54.109 54.000 -0.012 0.000 0.910 147 D CB 0.286 41.079 40.800 -0.011 0.000 1.079 147 D HN 0.358 nan 8.370 nan 0.000 0.496 148 L N 2.791 124.052 121.223 0.062 0.000 2.131 148 L HA -0.167 4.173 4.340 0.000 0.000 0.210 148 L C 2.117 179.036 176.870 0.082 0.000 1.092 148 L CA 0.726 55.635 54.840 0.115 0.000 0.759 148 L CB -0.278 41.880 42.059 0.164 0.000 0.903 148 L HN 0.449 nan 8.230 nan 0.000 0.435 149 Q N 0.515 120.345 119.800 0.051 0.000 2.226 149 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 149 Q C 1.903 177.923 176.000 0.034 0.000 0.975 149 Q CA 1.535 57.356 55.803 0.030 0.000 0.866 149 Q CB 0.051 28.799 28.738 0.017 0.000 0.915 149 Q HN 0.364 nan 8.270 nan 0.000 0.440 150 E N -0.188 120.040 120.200 0.046 0.000 2.046 150 E HA -0.164 4.187 4.350 0.000 0.000 0.190 150 E C 1.651 178.312 176.600 0.102 0.000 0.982 150 E CA 1.272 57.706 56.400 0.055 0.000 0.800 150 E CB -0.158 29.567 29.700 0.042 0.000 0.756 150 E HN 0.340 nan 8.360 nan 0.000 0.449 151 E N -0.450 119.834 120.200 0.139 0.000 2.160 151 E HA -0.174 4.176 4.350 0.000 0.000 0.195 151 E C 1.771 178.484 176.600 0.189 0.000 0.991 151 E CA 1.245 57.785 56.400 0.234 0.000 0.810 151 E CB -0.113 29.749 29.700 0.271 0.000 0.742 151 E HN 0.239 nan 8.360 nan 0.000 0.466 152 M N 0.626 120.270 119.600 0.073 0.000 2.149 152 M HA -0.144 4.336 4.480 0.000 0.000 0.261 152 M C 1.591 177.856 176.300 -0.058 0.000 1.064 152 M CA 1.267 56.548 55.300 -0.031 0.000 1.102 152 M CB -1.043 31.522 32.600 -0.059 0.000 1.369 152 M HN 0.184 nan 8.290 nan 0.000 0.408 153 N N -0.392 118.312 118.700 0.007 0.000 2.142 153 N HA -0.187 4.553 4.740 0.000 0.000 0.186 153 N C 1.723 177.261 175.510 0.046 0.000 1.023 153 N CA 1.144 54.195 53.050 0.002 0.000 0.852 153 N CB -0.786 37.720 38.487 0.032 0.000 0.998 153 N HN 0.366 nan 8.380 nan 0.000 0.424 154 Y N 1.772 122.061 120.300 -0.018 0.000 2.053 154 Y HA -0.183 4.367 4.550 0.000 0.000 0.277 154 Y C 2.355 178.251 175.900 -0.006 0.000 1.159 154 Y CA 1.207 59.309 58.100 0.003 0.000 1.125 154 Y CB -0.757 37.732 38.460 0.048 0.000 0.969 154 Y HN -0.068 nan 8.280 nan 0.000 0.492 155 I N 0.393 120.899 120.570 -0.106 0.000 2.361 155 I HA -0.280 3.890 4.170 0.000 0.000 0.251 155 I C 2.282 178.184 176.117 -0.358 0.000 1.133 155 I CA 1.230 62.366 61.300 -0.274 0.000 1.413 155 I CB -0.661 37.267 38.000 -0.119 0.000 1.073 155 I HN 0.387 nan 8.210 nan 0.000 0.424 156 I N 0.140 120.506 120.570 -0.339 0.000 2.208 156 I HA -0.331 3.839 4.170 0.000 0.000 0.245 156 I C 2.537 178.560 176.117 -0.156 0.000 1.097 156 I CA 1.386 62.450 61.300 -0.392 0.000 1.363 156 I CB -0.711 37.078 38.000 -0.352 0.000 1.051 156 I HN 0.286 nan 8.210 nan 0.000 0.413 157 A N 1.254 123.989 122.820 -0.141 0.000 1.855 157 A HA -0.153 4.167 4.320 0.000 0.000 0.215 157 A C 2.235 179.735 177.584 -0.140 0.000 1.191 157 A CA 1.169 53.149 52.037 -0.095 0.000 0.613 157 A CB -0.567 18.395 19.000 -0.063 0.000 0.829 157 A HN 0.263 nan 8.150 nan 0.000 0.442 158 I N 0.221 120.641 120.570 -0.250 0.000 2.151 158 I HA -0.277 3.893 4.170 0.000 0.000 0.243 158 I C 2.472 178.459 176.117 -0.217 0.000 1.080 158 I CA 1.596 62.748 61.300 -0.247 0.000 1.339 158 I CB -1.213 36.586 38.000 -0.336 0.000 1.039 158 I HN 0.318 nan 8.210 nan 0.000 0.409 159 I N 0.594 120.991 120.570 -0.288 0.000 2.286 159 I HA -0.285 3.885 4.170 0.000 0.000 0.248 159 I C 2.446 178.446 176.117 -0.195 0.000 1.115 159 I CA 1.309 62.397 61.300 -0.354 0.000 1.392 159 I CB -0.356 37.331 38.000 -0.522 0.000 1.065 159 I HN 0.286 nan 8.210 nan 0.000 0.418 160 E N 0.604 120.748 120.200 -0.093 0.000 2.118 160 E HA -0.247 4.103 4.350 0.000 0.000 0.195 160 E C 2.018 178.585 176.600 -0.055 0.000 0.992 160 E CA 1.262 57.628 56.400 -0.056 0.000 0.804 160 E CB -0.012 29.681 29.700 -0.013 0.000 0.741 160 E HN 0.534 nan 8.360 nan 0.000 0.458 161 E N 0.175 120.337 120.200 -0.063 0.000 2.158 161 E HA -0.080 4.270 4.350 0.000 0.000 0.191 161 E C 0.393 176.971 176.600 -0.038 0.000 0.982 161 E CA 0.630 57.005 56.400 -0.042 0.000 0.823 161 E CB 0.267 29.942 29.700 -0.041 0.000 0.766 161 E HN 0.200 nan 8.360 nan 0.000 0.468 162 Q N 0.343 120.103 119.800 -0.066 0.000 3.075 162 Q HA 0.133 4.473 4.340 0.000 0.000 0.318 162 Q C -2.184 173.769 176.000 -0.078 0.000 0.907 162 Q CA -1.192 54.580 55.803 -0.053 0.000 0.882 162 Q CB 1.284 29.995 28.738 -0.045 0.000 1.386 162 Q HN 0.104 nan 8.270 nan 0.000 0.408 163 P HA -0.120 nan 4.420 nan 0.000 0.234 163 P C 0.302 177.717 177.300 0.191 0.000 1.167 163 P CA 0.820 63.976 63.100 0.094 0.000 0.763 163 P CB 0.410 32.171 31.700 0.102 0.000 0.835 164 K N -0.326 120.087 120.400 0.021 0.000 2.455 164 K HA 0.148 4.468 4.320 0.000 0.000 0.206 164 K C 0.420 176.849 176.600 -0.286 0.000 1.027 164 K CA -0.329 55.905 56.287 -0.088 0.000 1.113 164 K CB -0.000 32.542 32.500 0.071 0.000 0.850 164 K HN 0.104 nan 8.250 nan 0.000 0.503 165 N N 0.665 119.228 118.700 -0.227 0.000 2.419 165 N HA 0.054 4.794 4.740 0.000 0.000 0.264 165 N C 0.533 175.953 175.510 -0.150 0.000 1.031 165 N CA 0.011 52.988 53.050 -0.121 0.000 0.951 165 N CB 0.578 39.031 38.487 -0.057 0.000 1.101 165 N HN -0.055 nan 8.380 nan 0.000 0.488 166 Y N 2.627 122.915 120.300 -0.020 0.000 2.181 166 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 166 Y C 2.102 178.031 175.900 0.049 0.000 1.146 166 Y CA 1.441 59.589 58.100 0.079 0.000 1.164 166 Y CB 0.122 38.655 38.460 0.122 0.000 0.982 166 Y HN 0.573 nan 8.280 nan 0.000 0.515 167 Q N -0.256 119.622 119.800 0.130 0.000 2.096 167 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 167 Q C 2.528 178.273 176.000 -0.426 0.000 0.982 167 Q CA 2.009 57.762 55.803 -0.083 0.000 0.850 167 Q CB -0.958 27.722 28.738 -0.096 0.000 0.901 167 Q HN 0.558 nan 8.270 nan 0.000 0.422 168 V N -3.362 116.252 119.914 -0.501 0.000 2.427 168 V HA -0.164 3.956 4.120 0.000 0.000 0.248 168 V C 1.602 177.398 176.094 -0.497 0.000 1.051 168 V CA 1.400 63.270 62.300 -0.717 0.000 1.048 168 V CB -1.005 30.453 31.823 -0.609 0.000 0.666 168 V HN 0.346 nan 8.190 nan 0.000 0.456 169 W N 0.228 121.368 121.300 -0.266 0.000 2.418 169 W HA 0.029 4.689 4.660 0.000 0.000 0.292 169 W C 2.679 179.112 176.519 -0.143 0.000 1.213 169 W CA 1.435 58.658 57.345 -0.204 0.000 1.283 169 W CB -0.493 28.896 29.460 -0.118 0.000 1.119 169 W HN 0.437 nan 8.180 nan 0.000 0.542 170 H N -1.359 117.737 119.070 0.042 0.000 2.321 170 H HA -0.226 4.330 4.556 0.000 0.000 0.300 170 H C 2.097 177.348 175.328 -0.129 0.000 1.087 170 H CA 2.505 58.534 56.048 -0.032 0.000 1.319 170 H CB -0.606 29.152 29.762 -0.007 0.000 1.379 170 H HN 0.156 nan 8.280 nan 0.000 0.501 171 H N 0.346 119.175 119.070 -0.402 0.000 2.319 171 H HA -0.090 4.466 4.556 0.000 0.000 0.299 171 H C 2.620 177.690 175.328 -0.430 0.000 1.092 171 H CA 2.144 57.907 56.048 -0.474 0.000 1.302 171 H CB -0.132 29.278 29.762 -0.587 0.000 1.373 171 H HN 0.258 nan 8.280 nan 0.000 0.497 172 R N 0.261 120.551 120.500 -0.349 0.000 2.096 172 R HA -0.141 4.199 4.340 0.000 0.000 0.235 172 R C 2.526 178.680 176.300 -0.244 0.000 1.127 172 R CA 1.575 57.472 56.100 -0.339 0.000 0.968 172 R CB -0.168 29.898 30.300 -0.390 0.000 0.861 172 R HN 0.321 nan 8.270 nan 0.000 0.440 173 R N 0.016 120.381 120.500 -0.225 0.000 2.092 173 R HA -0.080 4.260 4.340 0.000 0.000 0.231 173 R C 2.068 178.094 176.300 -0.456 0.000 1.119 173 R CA 1.411 57.307 56.100 -0.341 0.000 0.970 173 R CB -0.062 29.905 30.300 -0.556 0.000 0.864 173 R HN 0.108 nan 8.270 nan 0.000 0.440 174 V N 1.408 120.952 119.914 -0.615 0.000 2.343 174 V HA -0.252 3.868 4.120 0.000 0.000 0.247 174 V C 2.361 177.939 176.094 -0.861 0.000 1.051 174 V CA 1.633 63.480 62.300 -0.756 0.000 1.036 174 V CB -0.402 30.845 31.823 -0.960 0.000 0.654 174 V HN 0.338 nan 8.190 nan 0.000 0.451 175 L N -0.385 120.393 121.223 -0.743 0.000 2.017 175 L HA -0.162 4.178 4.340 0.000 0.000 0.208 175 L C 2.492 179.309 176.870 -0.088 0.000 1.073 175 L CA 1.259 55.832 54.840 -0.446 0.000 0.745 175 L CB -0.728 41.125 42.059 -0.342 0.000 0.894 175 L HN 0.204 nan 8.230 nan 0.000 0.432 176 V N -0.194 119.711 119.914 -0.014 0.000 2.407 176 V HA -0.264 3.856 4.120 0.000 0.000 0.248 176 V C 2.343 178.648 176.094 0.352 0.000 1.055 176 V CA 1.708 64.117 62.300 0.181 0.000 1.049 176 V CB -0.485 31.535 31.823 0.329 0.000 0.662 176 V HN 0.452 nan 8.190 nan 0.000 0.455 177 E N -1.019 119.391 120.200 0.350 0.000 2.072 177 E HA -0.216 4.134 4.350 0.000 0.000 0.191 177 E C 2.120 178.969 176.600 0.415 0.000 0.985 177 E CA 1.548 58.203 56.400 0.425 0.000 0.801 177 E CB -0.174 29.706 29.700 0.300 0.000 0.750 177 E HN 0.638 nan 8.360 nan 0.000 0.452 178 W N 0.881 122.258 121.300 0.128 0.000 2.333 178 W HA -0.121 4.539 4.660 0.000 0.000 0.316 178 W C 2.028 178.597 176.519 0.084 0.000 1.215 178 W CA 0.786 58.179 57.345 0.081 0.000 1.278 178 W CB -1.016 28.466 29.460 0.036 0.000 1.154 178 W HN 0.102 nan 8.180 nan 0.000 0.486 179 L N 0.333 121.755 121.223 0.332 0.000 2.376 179 L HA -0.085 4.255 4.340 0.000 0.000 0.219 179 L C 1.237 178.220 176.870 0.188 0.000 1.133 179 L CA 0.831 55.791 54.840 0.201 0.000 0.816 179 L CB -0.730 41.409 42.059 0.132 0.000 0.933 179 L HN -0.096 nan 8.230 nan 0.000 0.449 180 K N 0.739 121.305 120.400 0.276 0.000 3.016 180 K HA -0.224 4.096 4.320 0.000 0.000 0.262 180 K C -0.249 176.491 176.600 0.233 0.000 1.043 180 K CA 0.815 57.324 56.287 0.370 0.000 0.761 180 K CB -1.638 31.019 32.500 0.262 0.000 1.230 180 K HN 0.358 nan 8.250 nan 0.000 0.485 181 D N 0.290 120.715 120.400 0.041 0.000 2.454 181 D HA 0.238 4.878 4.640 0.000 0.000 0.247 181 D C -1.695 174.410 176.300 -0.326 0.000 1.129 181 D CA -1.928 52.005 54.000 -0.112 0.000 0.877 181 D CB 1.199 41.978 40.800 -0.035 0.000 1.082 181 D HN -0.061 nan 8.370 nan 0.000 0.537 182 P HA 0.041 nan 4.420 nan 0.000 0.268 182 P C 0.998 178.105 177.300 -0.322 0.000 1.329 182 P CA 0.017 62.722 63.100 -0.658 0.000 0.899 182 P CB 0.328 31.270 31.700 -1.262 0.000 1.378 183 S N 1.681 117.249 115.700 -0.220 0.000 2.392 183 S HA -0.262 4.208 4.470 0.000 0.000 0.232 183 S C 1.785 176.329 174.600 -0.094 0.000 1.041 183 S CA 1.628 59.750 58.200 -0.130 0.000 1.026 183 S CB -1.274 61.873 63.200 -0.088 0.000 0.845 183 S HN 0.459 nan 8.310 nan 0.000 0.465 184 Q N -0.487 119.264 119.800 -0.083 0.000 2.247 184 Q HA 0.330 4.670 4.340 0.000 0.000 0.211 184 Q C 1.185 177.191 176.000 0.010 0.000 0.861 184 Q CA -0.248 55.531 55.803 -0.040 0.000 0.949 184 Q CB 0.126 28.838 28.738 -0.044 0.000 1.115 184 Q HN 0.296 nan 8.270 nan 0.000 0.507 185 E N 1.995 122.192 120.200 -0.004 0.000 2.015 185 E HA -0.100 4.250 4.350 0.000 0.000 0.191 185 E C 2.028 178.689 176.600 0.102 0.000 0.991 185 E CA 0.989 57.454 56.400 0.108 0.000 0.802 185 E CB -0.308 29.438 29.700 0.076 0.000 0.759 185 E HN 0.389 nan 8.360 nan 0.000 0.447 186 L N 0.849 122.055 121.223 -0.029 0.000 2.081 186 L HA -0.212 4.128 4.340 0.000 0.000 0.212 186 L C 2.611 179.402 176.870 -0.131 0.000 1.080 186 L CA 1.449 56.218 54.840 -0.118 0.000 0.754 186 L CB -0.389 41.562 42.059 -0.180 0.000 0.893 186 L HN 0.217 nan 8.230 nan 0.000 0.433 187 E N -0.046 120.122 120.200 -0.054 0.000 2.072 187 E HA -0.230 4.120 4.350 0.000 0.000 0.190 187 E C 2.148 178.754 176.600 0.009 0.000 0.982 187 E CA 0.837 57.213 56.400 -0.039 0.000 0.803 187 E CB -0.056 29.639 29.700 -0.007 0.000 0.755 187 E HN 0.352 nan 8.360 nan 0.000 0.453 188 F N 1.686 121.597 119.950 -0.065 0.000 2.069 188 F HA -0.188 4.339 4.527 0.000 0.000 0.298 188 F C 1.912 177.690 175.800 -0.036 0.000 1.113 188 F CA 1.571 59.539 58.000 -0.053 0.000 1.214 188 F CB -0.342 38.626 39.000 -0.054 0.000 0.978 188 F HN -0.007 nan 8.300 nan 0.000 0.474 189 I N 0.499 120.967 120.570 -0.170 0.000 2.208 189 I HA -0.327 3.843 4.170 0.000 0.000 0.245 189 I C 2.709 178.642 176.117 -0.308 0.000 1.097 189 I CA 1.262 62.404 61.300 -0.265 0.000 1.363 189 I CB -1.071 36.873 38.000 -0.093 0.000 1.051 189 I HN 0.281 nan 8.210 nan 0.000 0.413 190 A N 0.523 123.199 122.820 -0.240 0.000 1.940 190 A HA -0.244 4.076 4.320 0.000 0.000 0.219 190 A C 1.936 179.448 177.584 -0.119 0.000 1.176 190 A CA 2.100 54.050 52.037 -0.146 0.000 0.631 190 A CB -0.537 18.389 19.000 -0.123 0.000 0.814 190 A HN 0.367 nan 8.150 nan 0.000 0.446 191 D N 0.041 120.338 120.400 -0.172 0.000 2.097 191 D HA -0.103 4.537 4.640 0.000 0.000 0.197 191 D C 1.936 178.119 176.300 -0.195 0.000 0.984 191 D CA 0.959 54.868 54.000 -0.152 0.000 0.826 191 D CB -0.286 40.430 40.800 -0.141 0.000 0.973 191 D HN 0.333 nan 8.370 nan 0.000 0.460 192 I N 0.992 121.360 120.570 -0.337 0.000 2.226 192 I HA -0.184 3.986 4.170 0.000 0.000 0.245 192 I C 2.379 178.403 176.117 -0.154 0.000 1.100 192 I CA 0.709 61.852 61.300 -0.263 0.000 1.374 192 I CB -0.924 36.889 38.000 -0.310 0.000 1.057 192 I HN 0.062 nan 8.210 nan 0.000 0.413 193 L N 0.571 121.679 121.223 -0.191 0.000 2.549 193 L HA -0.166 4.174 4.340 0.000 0.000 0.230 193 L C 2.031 178.869 176.870 -0.052 0.000 1.162 193 L CA 0.526 55.274 54.840 -0.154 0.000 0.834 193 L CB -0.577 41.337 42.059 -0.241 0.000 0.947 193 L HN 0.342 nan 8.230 nan 0.000 0.452 194 N N 0.311 118.979 118.700 -0.053 0.000 2.376 194 N HA -0.119 4.621 4.740 0.000 0.000 0.177 194 N C 1.673 177.179 175.510 -0.008 0.000 1.024 194 N CA 0.785 53.825 53.050 -0.018 0.000 0.893 194 N CB 0.231 38.706 38.487 -0.020 0.000 0.980 194 N HN 0.593 nan 8.380 nan 0.000 0.439 195 Q N -0.690 119.100 119.800 -0.017 0.000 2.360 195 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 195 Q C -0.708 175.303 176.000 0.018 0.000 0.915 195 Q CA 0.467 56.270 55.803 -0.000 0.000 0.943 195 Q CB 0.560 29.293 28.738 -0.007 0.000 1.064 195 Q HN -0.098 nan 8.270 nan 0.000 0.511 196 D N -0.337 120.076 120.400 0.022 0.000 2.349 196 D HA 0.177 4.817 4.640 0.000 0.000 0.224 196 D C -0.367 175.976 176.300 0.071 0.000 1.323 196 D CA 0.009 54.040 54.000 0.052 0.000 0.917 196 D CB 0.774 41.611 40.800 0.062 0.000 1.524 196 D HN 0.073 nan 8.370 nan 0.000 0.505 197 A N 3.045 125.928 122.820 0.105 0.000 2.259 197 A HA -0.061 4.259 4.320 0.000 0.000 0.212 197 A C 1.404 179.221 177.584 0.388 0.000 1.178 197 A CA 0.907 53.058 52.037 0.190 0.000 0.734 197 A CB 0.048 19.149 19.000 0.169 0.000 0.774 197 A HN 0.401 nan 8.150 nan 0.000 0.481 198 K N -0.264 120.309 120.400 0.288 0.000 2.447 198 K HA 0.076 4.396 4.320 0.000 0.000 0.205 198 K C 0.100 176.884 176.600 0.306 0.000 1.059 198 K CA -0.407 56.076 56.287 0.327 0.000 1.065 198 K CB 0.267 32.875 32.500 0.179 0.000 0.885 198 K HN 0.308 nan 8.250 nan 0.000 0.545 199 N N 1.532 120.361 118.700 0.214 0.000 2.394 199 N HA -0.144 4.596 4.740 0.000 0.000 0.277 199 N C 0.516 176.106 175.510 0.133 0.000 1.346 199 N CA 0.520 53.649 53.050 0.131 0.000 0.910 199 N CB 0.185 38.698 38.487 0.044 0.000 1.201 199 N HN 0.188 nan 8.380 nan 0.000 0.488 200 Y N 4.722 125.005 120.300 -0.027 0.000 2.165 200 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 200 Y C 2.091 177.822 175.900 -0.280 0.000 1.155 200 Y CA 1.759 59.793 58.100 -0.109 0.000 1.164 200 Y CB 0.008 38.331 38.460 -0.229 0.000 0.978 200 Y HN 0.710 nan 8.280 nan 0.000 0.513 201 H N -1.217 117.704 119.070 -0.248 0.000 2.352 201 H HA -0.161 4.395 4.556 0.000 0.000 0.299 201 H C 2.333 176.976 175.328 -1.143 0.000 1.097 201 H CA 1.294 56.882 56.048 -0.768 0.000 1.311 201 H CB -0.691 28.359 29.762 -1.186 0.000 1.377 201 H HN 0.489 nan 8.280 nan 0.000 0.504 202 A N 0.862 123.184 122.820 -0.830 0.000 1.877 202 A HA -0.173 4.147 4.320 0.000 0.000 0.216 202 A C 2.313 179.589 177.584 -0.514 0.000 1.186 202 A CA 1.341 52.913 52.037 -0.776 0.000 0.620 202 A CB -1.212 17.491 19.000 -0.495 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.330 120.782 121.300 -0.313 0.000 2.363 203 W HA -0.123 4.537 4.660 0.000 0.000 0.296 203 W C 2.667 178.995 176.519 -0.319 0.000 1.212 203 W CA 1.371 58.543 57.345 -0.287 0.000 1.260 203 W CB -0.165 29.083 29.460 -0.354 0.000 1.131 203 W HN 0.440 nan 8.180 nan 0.000 0.530 204 Q N -0.601 119.096 119.800 -0.171 0.000 2.050 204 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 204 Q C 2.061 178.057 176.000 -0.007 0.000 0.980 204 Q CA 1.988 57.713 55.803 -0.130 0.000 0.840 204 Q CB -0.360 28.310 28.738 -0.114 0.000 0.898 204 Q HN 0.384 nan 8.270 nan 0.000 0.424 205 H N -0.013 118.977 119.070 -0.133 0.000 2.387 205 H HA -0.060 4.496 4.556 0.000 0.000 0.299 205 H C 2.077 177.507 175.328 0.170 0.000 1.090 205 H CA 1.820 57.913 56.048 0.074 0.000 1.332 205 H CB 0.155 29.971 29.762 0.090 0.000 1.386 205 H HN 0.050 nan 8.280 nan 0.000 0.516 206 R N 0.064 120.604 120.500 0.067 0.000 2.073 206 R HA -0.144 4.196 4.340 0.000 0.000 0.234 206 R C 2.292 178.583 176.300 -0.014 0.000 1.134 206 R CA 1.873 57.977 56.100 0.007 0.000 0.952 206 R CB -0.036 30.224 30.300 -0.067 0.000 0.850 206 R HN 0.515 nan 8.270 nan 0.000 0.433 207 Q N -1.017 118.745 119.800 -0.063 0.000 2.124 207 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 207 Q C 1.699 177.718 176.000 0.033 0.000 0.977 207 Q CA 1.674 57.362 55.803 -0.191 0.000 0.850 207 Q CB -0.219 28.160 28.738 -0.600 0.000 0.901 207 Q HN 0.462 nan 8.270 nan 0.000 0.429 208 W N 0.751 121.993 121.300 -0.098 0.000 2.354 208 W HA -0.222 4.438 4.660 0.000 0.000 0.315 208 W C 1.835 178.336 176.519 -0.030 0.000 1.206 208 W CA 1.467 58.782 57.345 -0.050 0.000 1.290 208 W CB -0.508 28.896 29.460 -0.092 0.000 1.152 208 W HN -0.176 nan 8.180 nan 0.000 0.489 209 V N 1.636 121.421 119.914 -0.215 0.000 2.233 209 V HA -0.370 3.750 4.120 0.000 0.000 0.247 209 V C 2.350 178.264 176.094 -0.300 0.000 1.050 209 V CA 2.435 64.498 62.300 -0.395 0.000 1.010 209 V CB -1.174 30.534 31.823 -0.193 0.000 0.637 209 V HN 0.258 nan 8.190 nan 0.000 0.444 210 I N -0.289 120.114 120.570 -0.277 0.000 2.194 210 I HA -0.357 3.813 4.170 0.000 0.000 0.246 210 I C 2.669 178.391 176.117 -0.658 0.000 1.093 210 I CA 2.148 63.158 61.300 -0.483 0.000 1.355 210 I CB -0.374 37.340 38.000 -0.476 0.000 1.046 210 I HN 0.388 nan 8.210 nan 0.000 0.413 211 Q N 1.112 120.692 119.800 -0.365 0.000 2.016 211 Q HA -0.259 4.081 4.340 0.000 0.000 0.200 211 Q C 2.021 177.919 176.000 -0.170 0.000 0.978 211 Q CA 1.840 57.578 55.803 -0.108 0.000 0.833 211 Q CB -0.165 28.670 28.738 0.162 0.000 0.895 211 Q HN 0.293 nan 8.270 nan 0.000 0.427 212 E N -0.642 119.317 120.200 -0.401 0.000 2.118 212 E HA -0.142 4.208 4.350 0.000 0.000 0.195 212 E C 0.400 176.579 176.600 -0.702 0.000 0.992 212 E CA 1.321 57.345 56.400 -0.628 0.000 0.804 212 E CB -0.122 28.886 29.700 -1.153 0.000 0.741 212 E HN 0.466 nan 8.360 nan 0.000 0.458 213 F N 0.255 119.989 119.950 -0.360 0.000 2.708 213 F HA 0.288 4.815 4.527 0.000 0.000 0.300 213 F C -0.088 175.599 175.800 -0.188 0.000 1.118 213 F CA -0.083 57.774 58.000 -0.238 0.000 1.307 213 F CB -0.235 38.616 39.000 -0.248 0.000 0.986 213 F HN -0.114 nan 8.300 nan 0.000 0.522 214 R N 0.520 120.977 120.500 -0.073 0.000 2.965 214 R HA -0.227 4.113 4.340 0.000 0.000 0.245 214 R C -1.596 174.625 176.300 -0.132 0.000 0.861 214 R CA 0.596 56.680 56.100 -0.027 0.000 0.614 214 R CB -2.555 27.860 30.300 0.192 0.000 1.229 214 R HN 0.528 nan 8.270 nan 0.000 0.503 215 L N 1.451 122.418 121.223 -0.427 0.000 2.956 215 L HA 0.303 4.643 4.340 0.000 0.000 0.232 215 L C 0.476 177.146 176.870 -0.332 0.000 1.291 215 L CA -0.696 53.978 54.840 -0.277 0.000 1.122 215 L CB -0.163 41.757 42.059 -0.232 0.000 1.461 215 L HN 0.439 nan 8.230 nan 0.000 0.470 216 W N -0.586 120.698 121.300 -0.027 0.000 2.576 216 W HA -0.010 4.651 4.660 0.000 0.000 0.270 216 W C 1.857 178.355 176.519 -0.035 0.000 1.255 216 W CA -0.160 57.159 57.345 -0.043 0.000 1.314 216 W CB -0.116 29.288 29.460 -0.092 0.000 1.101 216 W HN 0.313 nan 8.180 nan 0.000 0.595 217 D N 0.948 121.447 120.400 0.164 0.000 2.248 217 D HA -0.247 4.393 4.640 0.000 0.000 0.191 217 D C 1.002 177.338 176.300 0.061 0.000 1.013 217 D CA 1.803 55.856 54.000 0.088 0.000 0.883 217 D CB -0.539 40.291 40.800 0.050 0.000 0.915 217 D HN 0.301 nan 8.370 nan 0.000 0.448 218 N N -0.773 117.957 118.700 0.049 0.000 2.184 218 N HA 0.002 4.742 4.740 0.000 0.000 0.206 218 N C 1.188 176.749 175.510 0.085 0.000 1.151 218 N CA -0.030 53.049 53.050 0.047 0.000 0.878 218 N CB 0.621 39.119 38.487 0.019 0.000 1.014 218 N HN 0.011 nan 8.380 nan 0.000 0.512 219 E N 0.859 121.124 120.200 0.107 0.000 2.051 219 E HA -0.066 4.284 4.350 0.000 0.000 0.192 219 E C 1.576 178.288 176.600 0.186 0.000 0.991 219 E CA 0.708 57.216 56.400 0.179 0.000 0.799 219 E CB -0.203 29.622 29.700 0.209 0.000 0.748 219 E HN 0.175 nan 8.360 nan 0.000 0.449 220 L N 0.965 122.254 121.223 0.111 0.000 2.127 220 L HA -0.189 4.152 4.340 0.000 0.000 0.211 220 L C 2.265 179.134 176.870 -0.001 0.000 1.089 220 L CA 1.939 56.796 54.840 0.028 0.000 0.757 220 L CB -0.572 41.470 42.059 -0.028 0.000 0.899 220 L HN 0.283 nan 8.230 nan 0.000 0.434 221 Q N -2.152 117.673 119.800 0.041 0.000 2.083 221 Q HA -0.252 4.088 4.340 0.000 0.000 0.198 221 Q C 2.248 178.291 176.000 0.072 0.000 0.969 221 Q CA 1.510 57.332 55.803 0.032 0.000 0.838 221 Q CB -0.338 28.427 28.738 0.045 0.000 0.900 221 Q HN 0.607 nan 8.270 nan 0.000 0.436 222 Y N 0.682 120.984 120.300 0.004 0.000 2.165 222 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 222 Y C 1.979 177.895 175.900 0.027 0.000 1.155 222 Y CA 1.469 59.582 58.100 0.022 0.000 1.164 222 Y CB -0.463 38.023 38.460 0.044 0.000 0.978 222 Y HN -0.065 nan 8.280 nan 0.000 0.513 223 V N 0.613 120.520 119.914 -0.011 0.000 2.255 223 V HA -0.329 3.791 4.120 0.000 0.000 0.247 223 V C 2.191 178.160 176.094 -0.209 0.000 1.051 223 V CA 2.321 64.538 62.300 -0.137 0.000 1.018 223 V CB -0.714 31.059 31.823 -0.084 0.000 0.641 223 V HN 0.383 nan 8.190 nan 0.000 0.445 224 D N -0.667 119.640 120.400 -0.156 0.000 2.158 224 D HA -0.235 4.405 4.640 0.000 0.000 0.197 224 D C 2.183 178.423 176.300 -0.100 0.000 0.995 224 D CA 1.720 55.647 54.000 -0.121 0.000 0.846 224 D CB -0.205 40.539 40.800 -0.094 0.000 0.941 224 D HN 0.594 nan 8.370 nan 0.000 0.456 225 Q N 0.273 120.004 119.800 -0.115 0.000 2.046 225 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 225 Q C 2.440 178.348 176.000 -0.153 0.000 0.975 225 Q CA 0.685 56.423 55.803 -0.107 0.000 0.836 225 Q CB -0.135 28.555 28.738 -0.081 0.000 0.896 225 Q HN 0.293 nan 8.270 nan 0.000 0.428 226 L N 0.597 121.662 121.223 -0.264 0.000 2.141 226 L HA -0.147 4.194 4.340 0.000 0.000 0.209 226 L C 2.473 179.248 176.870 -0.158 0.000 1.094 226 L CA 0.594 55.296 54.840 -0.231 0.000 0.763 226 L CB -0.242 41.632 42.059 -0.308 0.000 0.908 226 L HN 0.324 nan 8.230 nan 0.000 0.437 227 L N -0.610 120.494 121.223 -0.198 0.000 2.275 227 L HA -0.212 4.128 4.340 0.000 0.000 0.215 227 L C 2.731 179.539 176.870 -0.103 0.000 1.119 227 L CA 0.877 55.594 54.840 -0.204 0.000 0.790 227 L CB -0.325 41.536 42.059 -0.330 0.000 0.919 227 L HN 0.096 nan 8.230 nan 0.000 0.443 228 K N -0.606 119.746 120.400 -0.079 0.000 2.167 228 K HA -0.079 4.241 4.320 0.000 0.000 0.203 228 K C 1.788 178.372 176.600 -0.026 0.000 1.052 228 K CA 0.805 57.068 56.287 -0.041 0.000 0.956 228 K CB -0.195 32.287 32.500 -0.031 0.000 0.735 228 K HN 0.508 nan 8.250 nan 0.000 0.451 229 E N 0.110 120.288 120.200 -0.035 0.000 2.208 229 E HA -0.096 4.254 4.350 0.000 0.000 0.193 229 E C 0.119 176.721 176.600 0.003 0.000 0.988 229 E CA 1.044 57.435 56.400 -0.015 0.000 0.828 229 E CB 0.202 29.889 29.700 -0.022 0.000 0.763 229 E HN 0.256 nan 8.360 nan 0.000 0.478 230 D N -0.608 119.793 120.400 0.002 0.000 2.362 230 D HA -0.043 4.597 4.640 0.000 0.000 0.228 230 D C -0.059 176.270 176.300 0.049 0.000 1.326 230 D CA -0.173 53.846 54.000 0.032 0.000 0.927 230 D CB 0.791 41.617 40.800 0.043 0.000 1.501 230 D HN -0.123 nan 8.370 nan 0.000 0.519 231 V N 4.354 124.311 119.914 0.072 0.000 3.186 231 V HA -0.012 4.108 4.120 0.000 0.000 0.270 231 V C 1.680 177.947 176.094 0.288 0.000 1.149 231 V CA 1.509 63.901 62.300 0.154 0.000 1.160 231 V CB -0.357 31.549 31.823 0.138 0.000 0.758 231 V HN 0.439 nan 8.190 nan 0.000 0.516 232 R N 0.225 120.832 120.500 0.177 0.000 2.334 232 R HA 0.128 4.468 4.340 0.000 0.000 0.216 232 R C 0.738 177.128 176.300 0.151 0.000 0.905 232 R CA -0.175 56.016 56.100 0.152 0.000 1.064 232 R CB -0.090 30.271 30.300 0.102 0.000 1.046 232 R HN 0.381 nan 8.270 nan 0.000 0.508 233 N N 1.663 120.457 118.700 0.156 0.000 2.400 233 N HA -0.071 4.670 4.740 0.000 0.000 0.267 233 N C 0.437 176.031 175.510 0.141 0.000 1.208 233 N CA 0.269 53.383 53.050 0.107 0.000 0.951 233 N CB 0.561 39.084 38.487 0.061 0.000 1.227 233 N HN 0.060 nan 8.380 nan 0.000 0.488 234 N N 1.947 120.703 118.700 0.093 0.000 2.205 234 N HA -0.134 4.606 4.740 0.000 0.000 0.186 234 N C 1.112 176.595 175.510 -0.045 0.000 1.015 234 N CA 1.447 54.538 53.050 0.068 0.000 0.862 234 N CB 0.251 38.741 38.487 0.006 0.000 0.986 234 N HN 0.380 nan 8.380 nan 0.000 0.429 235 S N -0.995 114.582 115.700 -0.205 0.000 2.382 235 S HA -0.072 4.398 4.470 0.000 0.000 0.228 235 S C 1.955 176.066 174.600 -0.816 0.000 1.027 235 S CA 1.011 58.843 58.200 -0.615 0.000 0.991 235 S CB -0.221 62.438 63.200 -0.901 0.000 0.823 235 S HN 0.190 nan 8.310 nan 0.000 0.469 236 V N -0.132 119.464 119.914 -0.531 0.000 2.453 236 V HA -0.126 3.994 4.120 0.000 0.000 0.247 236 V C 1.847 177.732 176.094 -0.349 0.000 1.048 236 V CA 1.245 63.260 62.300 -0.474 0.000 1.049 236 V CB -0.784 30.859 31.823 -0.299 0.000 0.672 236 V HN 0.564 nan 8.190 nan 0.000 0.457 237 W N 0.555 121.710 121.300 -0.241 0.000 2.363 237 W HA -0.148 4.512 4.660 0.000 0.000 0.296 237 W C 2.517 178.960 176.519 -0.126 0.000 1.212 237 W CA 1.687 58.902 57.345 -0.217 0.000 1.260 237 W CB -0.501 28.853 29.460 -0.176 0.000 1.131 237 W HN 0.302 nan 8.180 nan 0.000 0.530 238 N N 0.199 118.941 118.700 0.070 0.000 2.142 238 N HA -0.237 4.503 4.740 0.000 0.000 0.186 238 N C 1.729 177.302 175.510 0.105 0.000 1.023 238 N CA 1.726 54.820 53.050 0.073 0.000 0.852 238 N CB -0.409 38.032 38.487 -0.077 0.000 0.998 238 N HN 0.009 nan 8.380 nan 0.000 0.424 239 Q N 0.823 120.569 119.800 -0.090 0.000 2.135 239 Q HA -0.088 4.253 4.340 0.000 0.000 0.204 239 Q C 2.095 178.240 176.000 0.242 0.000 0.981 239 Q CA 1.448 57.293 55.803 0.071 0.000 0.856 239 Q CB -0.265 28.430 28.738 -0.072 0.000 0.902 239 Q HN 0.347 nan 8.270 nan 0.000 0.425 240 R N -1.002 119.548 120.500 0.084 0.000 2.073 240 R HA -0.208 4.132 4.340 0.000 0.000 0.234 240 R C 2.362 178.823 176.300 0.268 0.000 1.134 240 R CA 1.684 57.820 56.100 0.060 0.000 0.952 240 R CB -0.556 29.617 30.300 -0.211 0.000 0.850 240 R HN 0.524 nan 8.270 nan 0.000 0.433 241 H N -0.215 119.072 119.070 0.361 0.000 2.387 241 H HA -0.181 4.375 4.556 0.000 0.000 0.299 241 H C 1.845 177.418 175.328 0.407 0.000 1.090 241 H CA 1.842 58.215 56.048 0.542 0.000 1.332 241 H CB -0.258 29.831 29.762 0.544 0.000 1.386 241 H HN 0.249 nan 8.280 nan 0.000 0.516 242 F N 1.246 121.399 119.950 0.338 0.000 2.069 242 F HA -0.209 4.318 4.527 0.000 0.000 0.298 242 F C 2.374 178.320 175.800 0.243 0.000 1.113 242 F CA 1.635 59.809 58.000 0.290 0.000 1.214 242 F CB -0.911 38.255 39.000 0.275 0.000 0.978 242 F HN -0.042 nan 8.300 nan 0.000 0.474 243 V N 1.320 121.311 119.914 0.127 0.000 2.233 243 V HA -0.343 3.777 4.120 0.000 0.000 0.247 243 V C 2.552 178.520 176.094 -0.211 0.000 1.050 243 V CA 2.404 64.711 62.300 0.013 0.000 1.010 243 V CB -0.770 31.148 31.823 0.159 0.000 0.637 243 V HN 0.420 nan 8.190 nan 0.000 0.444 244 I N 1.175 121.641 120.570 -0.173 0.000 2.127 244 I HA -0.272 3.898 4.170 0.000 0.000 0.241 244 I C 2.645 178.490 176.117 -0.453 0.000 1.075 244 I CA 2.107 63.190 61.300 -0.362 0.000 1.334 244 I CB -0.638 37.071 38.000 -0.484 0.000 1.040 244 I HN 0.508 nan 8.210 nan 0.000 0.405 245 S N 0.279 115.773 115.700 -0.344 0.000 2.469 245 S HA -0.104 4.366 4.470 0.000 0.000 0.238 245 S C 1.498 175.910 174.600 -0.314 0.000 0.998 245 S CA 0.940 58.993 58.200 -0.245 0.000 0.957 245 S CB -0.419 62.698 63.200 -0.137 0.000 0.764 245 S HN 0.449 nan 8.310 nan 0.000 0.514 246 N N 1.172 119.564 118.700 -0.514 0.000 2.280 246 N HA 0.115 4.855 4.740 0.000 0.000 0.192 246 N C 1.109 176.047 175.510 -0.955 0.000 1.109 246 N CA 1.085 53.657 53.050 -0.797 0.000 0.855 246 N CB 0.746 38.422 38.487 -1.352 0.000 0.974 246 N HN 0.824 nan 8.380 nan 0.000 0.482 247 T N -3.174 110.974 114.554 -0.678 0.000 3.257 247 T HA -0.009 4.341 4.350 0.000 0.000 0.176 247 T C 1.907 176.389 174.700 -0.363 0.000 0.892 247 T CA 0.820 62.588 62.100 -0.554 0.000 1.147 247 T CB -0.611 67.984 68.868 -0.454 0.000 1.840 247 T HN -0.002 nan 8.240 nan 0.000 0.375 248 T N -0.244 114.121 114.554 -0.316 0.000 2.904 248 T HA 0.412 4.762 4.350 0.000 0.000 0.267 248 T C 1.509 176.058 174.700 -0.252 0.000 1.059 248 T CA 1.100 63.048 62.100 -0.252 0.000 1.137 248 T CB -1.349 67.376 68.868 -0.238 0.000 0.879 248 T HN 1.784 nan 8.240 nan 0.000 0.467 249 G N 0.278 108.879 108.800 -0.331 0.000 2.757 249 G HA2 -0.154 3.806 3.960 0.000 0.000 0.638 249 G HA3 -0.154 3.806 3.960 0.000 0.000 0.638 249 G C -0.251 174.453 174.900 -0.326 0.000 1.344 249 G CA -0.160 44.787 45.100 -0.255 0.000 0.855 249 G HN 0.366 nan 8.290 nan 0.000 0.537 250 Y N 0.177 120.423 120.300 -0.090 0.000 2.467 250 Y HA 0.335 4.885 4.550 0.000 0.000 0.250 250 Y C 2.697 178.577 175.900 -0.033 0.000 1.155 250 Y CA 0.890 58.952 58.100 -0.063 0.000 1.249 250 Y CB 0.894 39.317 38.460 -0.063 0.000 1.146 250 Y HN 0.427 nan 8.280 nan 0.000 0.524 251 S N -0.568 115.179 115.700 0.077 0.000 2.428 251 S HA -0.130 4.341 4.470 0.000 0.000 0.230 251 S C 0.584 175.203 174.600 0.032 0.000 1.014 251 S CA 0.725 58.958 58.200 0.055 0.000 0.957 251 S CB -0.233 62.983 63.200 0.027 0.000 0.784 251 S HN 0.362 nan 8.310 nan 0.000 0.499 252 D N 1.759 122.158 120.400 -0.001 0.000 2.348 252 D HA 0.069 4.709 4.640 0.000 0.000 0.259 252 D C 1.055 177.362 176.300 0.013 0.000 1.296 252 D CA -0.023 53.971 54.000 -0.010 0.000 0.931 252 D CB 0.266 41.039 40.800 -0.045 0.000 1.067 252 D HN 0.074 nan 8.370 nan 0.000 0.503 253 R N 3.001 123.520 120.500 0.031 0.000 2.185 253 R HA -0.228 4.112 4.340 0.000 0.000 0.247 253 R C 1.735 178.055 176.300 0.034 0.000 1.159 253 R CA 1.405 57.535 56.100 0.049 0.000 0.988 253 R CB -0.194 30.137 30.300 0.053 0.000 0.871 253 R HN 0.511 nan 8.270 nan 0.000 0.458 254 A N 0.531 123.358 122.820 0.013 0.000 1.898 254 A HA -0.090 4.230 4.320 0.000 0.000 0.216 254 A C 2.375 179.957 177.584 -0.003 0.000 1.181 254 A CA 1.280 53.319 52.037 0.003 0.000 0.620 254 A CB -0.342 18.652 19.000 -0.011 0.000 0.819 254 A HN 0.110 nan 8.150 nan 0.000 0.442 255 V N -0.242 119.659 119.914 -0.021 0.000 2.307 255 V HA -0.200 3.920 4.120 0.000 0.000 0.245 255 V C 2.462 178.566 176.094 0.017 0.000 1.045 255 V CA 1.769 64.042 62.300 -0.045 0.000 1.024 255 V CB -0.908 30.839 31.823 -0.127 0.000 0.651 255 V HN 0.547 nan 8.190 nan 0.000 0.449 256 L N 0.204 121.465 121.223 0.063 0.000 2.013 256 L HA -0.185 4.155 4.340 0.000 0.000 0.212 256 L C 2.491 179.403 176.870 0.070 0.000 1.073 256 L CA 2.055 56.968 54.840 0.122 0.000 0.753 256 L CB -0.821 41.299 42.059 0.101 0.000 0.890 256 L HN 0.298 nan 8.230 nan 0.000 0.432 257 E N -0.331 119.896 120.200 0.045 0.000 2.051 257 E HA -0.268 4.082 4.350 0.000 0.000 0.192 257 E C 2.395 179.023 176.600 0.047 0.000 0.991 257 E CA 1.108 57.528 56.400 0.033 0.000 0.799 257 E CB -0.252 29.467 29.700 0.032 0.000 0.748 257 E HN 0.431 nan 8.360 nan 0.000 0.449 258 R N 0.644 121.172 120.500 0.046 0.000 2.091 258 R HA -0.165 4.175 4.340 0.000 0.000 0.238 258 R C 1.871 178.240 176.300 0.115 0.000 1.136 258 R CA 1.384 57.517 56.100 0.054 0.000 0.959 258 R CB -0.031 30.276 30.300 0.011 0.000 0.856 258 R HN 0.091 nan 8.270 nan 0.000 0.437 259 E N 0.144 120.431 120.200 0.145 0.000 2.047 259 E HA -0.106 4.244 4.350 0.000 0.000 0.191 259 E C 2.154 178.927 176.600 0.288 0.000 0.987 259 E CA 1.051 57.620 56.400 0.281 0.000 0.799 259 E CB -0.369 29.556 29.700 0.375 0.000 0.752 259 E HN 0.171 nan 8.360 nan 0.000 0.449 260 V N 1.417 121.413 119.914 0.137 0.000 2.392 260 V HA -0.268 3.852 4.120 0.000 0.000 0.249 260 V C 2.519 178.638 176.094 0.041 0.000 1.059 260 V CA 1.827 64.153 62.300 0.043 0.000 1.051 260 V CB -0.449 31.339 31.823 -0.058 0.000 0.658 260 V HN 0.184 nan 8.190 nan 0.000 0.455 261 Q N -0.835 119.005 119.800 0.067 0.000 2.046 261 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 261 Q C 2.068 178.120 176.000 0.086 0.000 0.975 261 Q CA 2.000 57.831 55.803 0.047 0.000 0.836 261 Q CB -0.595 28.175 28.738 0.053 0.000 0.896 261 Q HN 0.738 nan 8.270 nan 0.000 0.428 262 Y N 0.227 120.549 120.300 0.036 0.000 2.165 262 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 262 Y C 2.042 177.991 175.900 0.081 0.000 1.155 262 Y CA 2.223 60.351 58.100 0.047 0.000 1.164 262 Y CB -0.498 37.999 38.460 0.063 0.000 0.978 262 Y HN 0.128 nan 8.280 nan 0.000 0.513 263 T N 1.129 115.787 114.554 0.173 0.000 2.737 263 T HA -0.163 4.187 4.350 0.000 0.000 0.265 263 T C 2.054 176.653 174.700 -0.167 0.000 1.038 263 T CA 1.670 63.825 62.100 0.092 0.000 1.144 263 T CB -0.625 68.381 68.868 0.229 0.000 0.866 263 T HN 0.314 nan 8.240 nan 0.000 0.434 264 L N 0.897 122.007 121.223 -0.187 0.000 2.127 264 L HA -0.128 4.212 4.340 0.000 0.000 0.211 264 L C 2.877 179.609 176.870 -0.229 0.000 1.089 264 L CA 1.065 55.741 54.840 -0.273 0.000 0.757 264 L CB -0.485 41.444 42.059 -0.217 0.000 0.899 264 L HN 0.163 nan 8.230 nan 0.000 0.434 265 E N -0.402 119.689 120.200 -0.181 0.000 2.072 265 E HA -0.171 4.179 4.350 0.000 0.000 0.191 265 E C 2.260 178.754 176.600 -0.177 0.000 0.985 265 E CA 1.123 57.424 56.400 -0.165 0.000 0.801 265 E CB -0.131 29.481 29.700 -0.146 0.000 0.750 265 E HN 0.362 nan 8.360 nan 0.000 0.452 266 M N 0.068 119.530 119.600 -0.230 0.000 2.175 266 M HA -0.050 4.430 4.480 0.000 0.000 0.264 266 M C 2.448 178.684 176.300 -0.106 0.000 1.063 266 M CA 0.956 56.165 55.300 -0.151 0.000 1.119 266 M CB -0.865 31.697 32.600 -0.063 0.000 1.377 266 M HN 0.080 nan 8.290 nan 0.000 0.415 267 I N 0.009 120.453 120.570 -0.210 0.000 2.286 267 I HA -0.319 3.851 4.170 0.000 0.000 0.248 267 I C 2.249 178.338 176.117 -0.047 0.000 1.115 267 I CA 1.283 62.444 61.300 -0.232 0.000 1.392 267 I CB -0.394 37.269 38.000 -0.562 0.000 1.065 267 I HN 0.333 nan 8.210 nan 0.000 0.418 268 K N 0.269 120.611 120.400 -0.096 0.000 2.148 268 K HA -0.147 4.173 4.320 0.000 0.000 0.204 268 K C 1.942 178.640 176.600 0.162 0.000 1.050 268 K CA 1.093 57.371 56.287 -0.015 0.000 0.942 268 K CB -0.048 32.363 32.500 -0.149 0.000 0.724 268 K HN 0.123 nan 8.250 nan 0.000 0.446 269 L N -0.150 121.112 121.223 0.064 0.000 2.109 269 L HA -0.064 4.276 4.340 0.000 0.000 0.207 269 L C 0.527 177.454 176.870 0.094 0.000 1.086 269 L CA 1.211 56.092 54.840 0.069 0.000 0.760 269 L CB 0.309 42.382 42.059 0.022 0.000 0.910 269 L HN -0.156 nan 8.230 nan 0.000 0.437 270 V N 0.754 120.732 119.914 0.106 0.000 2.558 270 V HA 0.199 4.319 4.120 0.000 0.000 0.261 270 V C -1.593 174.615 176.094 0.189 0.000 0.958 270 V CA -0.761 61.621 62.300 0.137 0.000 0.852 270 V CB 1.381 33.273 31.823 0.116 0.000 1.067 270 V HN 0.027 nan 8.190 nan 0.000 0.468 271 P HA -0.176 nan 4.420 nan 0.000 0.218 271 P C 0.511 178.116 177.300 0.509 0.000 1.146 271 P CA 1.227 64.562 63.100 0.391 0.000 0.813 271 P CB 0.290 32.223 31.700 0.388 0.000 0.778 272 H N 0.274 119.536 119.070 0.320 0.000 2.726 272 H HA 0.410 4.966 4.556 0.000 0.000 0.244 272 H C -0.635 174.905 175.328 0.353 0.000 1.669 272 H CA -0.507 55.781 56.048 0.400 0.000 1.293 272 H CB -0.996 28.912 29.762 0.243 0.000 1.640 272 H HN -0.127 nan 8.280 nan 0.000 0.553 273 N N 2.632 121.410 118.700 0.130 0.000 2.621 273 N HA 0.012 4.752 4.740 0.000 0.000 0.271 273 N C 0.592 175.845 175.510 -0.429 0.000 1.181 273 N CA -0.373 52.611 53.050 -0.110 0.000 0.805 273 N CB 0.868 39.332 38.487 -0.039 0.000 1.351 273 N HN 0.657 nan 8.380 nan 0.000 0.539 274 E N 1.228 120.906 120.200 -0.870 0.000 2.097 274 E HA -0.181 4.169 4.350 0.000 0.000 0.196 274 E C 0.737 177.050 176.600 -0.478 0.000 1.000 274 E CA 1.452 57.260 56.400 -0.987 0.000 0.804 274 E CB 0.327 29.615 29.700 -0.687 0.000 0.740 274 E HN 0.599 nan 8.360 nan 0.000 0.454 275 S N 0.299 115.740 115.700 -0.432 0.000 2.353 275 S HA -0.229 4.241 4.470 0.000 0.000 0.222 275 S C 2.049 176.093 174.600 -0.927 0.000 1.035 275 S CA 1.240 59.122 58.200 -0.531 0.000 1.025 275 S CB -0.360 62.558 63.200 -0.470 0.000 0.902 275 S HN 0.494 nan 8.310 nan 0.000 0.440 276 A N 0.447 122.585 122.820 -1.137 0.000 1.883 276 A HA -0.137 4.183 4.320 0.000 0.000 0.217 276 A C 1.879 179.024 177.584 -0.731 0.000 1.186 276 A CA 1.481 52.687 52.037 -1.386 0.000 0.624 276 A CB -1.102 17.356 19.000 -0.903 0.000 0.822 276 A HN 0.679 nan 8.150 nan 0.000 0.444 277 W N 0.305 121.345 121.300 -0.433 0.000 2.388 277 W HA -0.101 4.559 4.660 0.000 0.000 0.294 277 W C 2.118 178.578 176.519 -0.098 0.000 1.212 277 W CA 1.067 58.300 57.345 -0.186 0.000 1.271 277 W CB -0.261 29.116 29.460 -0.137 0.000 1.126 277 W HN 0.321 nan 8.180 nan 0.000 0.535 278 N N -0.787 117.913 118.700 0.000 0.000 2.188 278 N HA -0.224 4.516 4.740 0.000 0.000 0.184 278 N C 1.389 176.902 175.510 0.005 0.000 1.018 278 N CA 1.376 54.422 53.050 -0.007 0.000 0.858 278 N CB -1.081 37.363 38.487 -0.072 0.000 0.989 278 N HN 0.207 nan 8.380 nan 0.000 0.426 279 Y N 1.396 121.588 120.300 -0.179 0.000 2.114 279 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 279 Y C 2.261 178.152 175.900 -0.015 0.000 1.143 279 Y CA 1.049 59.111 58.100 -0.063 0.000 1.135 279 Y CB -0.684 37.772 38.460 -0.008 0.000 0.980 279 Y HN -0.009 nan 8.280 nan 0.000 0.499 280 L N 1.257 122.479 121.223 -0.001 0.000 1.990 280 L HA -0.249 4.091 4.340 0.000 0.000 0.213 280 L C 2.461 179.383 176.870 0.086 0.000 1.072 280 L CA 2.669 57.501 54.840 -0.014 0.000 0.755 280 L CB -1.023 41.007 42.059 -0.048 0.000 0.889 280 L HN 0.311 nan 8.230 nan 0.000 0.432 281 K N -1.057 119.491 120.400 0.247 0.000 2.148 281 K HA -0.091 4.229 4.320 0.000 0.000 0.204 281 K C 1.982 178.531 176.600 -0.085 0.000 1.050 281 K CA 1.260 57.586 56.287 0.065 0.000 0.942 281 K CB -0.611 31.828 32.500 -0.101 0.000 0.724 281 K HN 0.493 nan 8.250 nan 0.000 0.446 282 G N 2.120 110.848 108.800 -0.119 0.000 2.459 282 G HA2 -0.246 3.715 3.960 0.000 0.000 0.217 282 G HA3 -0.246 3.715 3.960 0.000 0.000 0.217 282 G C 1.457 176.208 174.900 -0.249 0.000 1.183 282 G CA 1.172 46.161 45.100 -0.184 0.000 0.776 282 G HN 0.538 nan 8.290 nan 0.000 0.552 283 I N -2.058 118.279 120.570 -0.389 0.000 3.334 283 I HA 0.260 4.430 4.170 0.000 0.000 0.282 283 I C 1.788 177.733 176.117 -0.288 0.000 1.313 283 I CA 0.757 61.756 61.300 -0.502 0.000 1.396 283 I CB -0.044 37.468 38.000 -0.813 0.000 1.054 283 I HN 0.125 nan 8.210 nan 0.000 0.495 284 L N 0.423 121.540 121.223 -0.178 0.000 2.685 284 L HA 0.083 4.423 4.340 0.000 0.000 0.235 284 L C 2.609 179.478 176.870 -0.001 0.000 1.070 284 L CA 0.305 55.092 54.840 -0.089 0.000 0.888 284 L CB -0.227 41.765 42.059 -0.110 0.000 1.203 284 L HN 0.230 nan 8.230 nan 0.000 0.499 285 Q N 0.205 119.975 119.800 -0.051 0.000 2.152 285 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 285 Q C 0.833 176.829 176.000 -0.007 0.000 0.985 285 Q CA 2.084 57.861 55.803 -0.044 0.000 0.863 285 Q CB -0.300 28.389 28.738 -0.082 0.000 0.904 285 Q HN 0.354 nan 8.270 nan 0.000 0.422 286 D N 0.483 120.880 120.400 -0.006 0.000 2.323 286 D HA -0.002 4.638 4.640 0.000 0.000 0.209 286 D C 1.701 178.024 176.300 0.039 0.000 0.973 286 D CA 0.566 54.572 54.000 0.011 0.000 0.874 286 D CB 0.082 40.884 40.800 0.003 0.000 0.930 286 D HN 0.406 nan 8.370 nan 0.000 0.521 287 R N 0.057 120.602 120.500 0.076 0.000 2.200 287 R HA 0.273 4.613 4.340 0.000 0.000 0.208 287 R C 0.775 177.138 176.300 0.105 0.000 1.033 287 R CA 0.648 56.817 56.100 0.115 0.000 1.000 287 R CB 0.479 30.910 30.300 0.219 0.000 0.906 287 R HN 0.015 nan 8.270 nan 0.000 0.462 288 G N 1.274 110.148 108.800 0.122 0.000 2.992 288 G HA2 -0.123 3.837 3.960 0.000 0.000 0.677 288 G HA3 -0.123 3.837 3.960 0.000 0.000 0.677 288 G C 0.223 175.220 174.900 0.162 0.000 1.191 288 G CA -0.797 44.352 45.100 0.082 0.000 1.178 288 G HN 0.084 nan 8.290 nan 0.000 0.506 289 L N 1.206 122.518 121.223 0.147 0.000 2.129 289 L HA -0.200 4.140 4.340 0.000 0.000 0.212 289 L C 3.042 180.037 176.870 0.209 0.000 1.087 289 L CA 2.331 57.297 54.840 0.210 0.000 0.757 289 L CB -0.414 41.681 42.059 0.060 0.000 0.896 289 L HN 0.847 nan 8.230 nan 0.000 0.434 290 S N -0.789 114.966 115.700 0.091 0.000 2.515 290 S HA -0.101 4.369 4.470 0.000 0.000 0.231 290 S C 1.737 176.326 174.600 -0.018 0.000 0.987 290 S CA 0.279 58.508 58.200 0.049 0.000 0.936 290 S CB -0.267 62.947 63.200 0.023 0.000 0.766 290 S HN 0.402 nan 8.310 nan 0.000 0.528 291 R N 0.108 120.530 120.500 -0.130 0.000 2.335 291 R HA 0.193 4.533 4.340 0.000 0.000 0.223 291 R C -0.808 175.117 176.300 -0.625 0.000 0.940 291 R CA 0.183 56.056 56.100 -0.379 0.000 1.086 291 R CB -0.037 29.960 30.300 -0.504 0.000 1.073 291 R HN 0.498 nan 8.270 nan 0.000 0.504 292 Y N -0.070 120.249 120.300 0.032 0.000 2.748 292 Y HA 0.233 4.783 4.550 0.000 0.000 0.359 292 Y C -1.589 174.328 175.900 0.028 0.000 1.030 292 Y CA -2.698 55.421 58.100 0.032 0.000 1.169 292 Y CB 0.988 39.474 38.460 0.043 0.000 1.127 292 Y HN -0.026 nan 8.280 nan 0.000 0.644 293 P HA -0.223 nan 4.420 nan 0.000 0.216 293 P C 0.713 178.057 177.300 0.074 0.000 1.154 293 P CA 1.660 64.802 63.100 0.071 0.000 0.865 293 P CB 0.591 32.315 31.700 0.039 0.000 0.789 294 N N -0.274 118.475 118.700 0.081 0.000 2.244 294 N HA -0.100 4.640 4.740 0.000 0.000 0.183 294 N C 1.858 177.393 175.510 0.042 0.000 1.016 294 N CA 0.542 53.625 53.050 0.055 0.000 0.866 294 N CB -0.979 37.538 38.487 0.050 0.000 0.980 294 N HN 0.133 nan 8.380 nan 0.000 0.430 295 L N 1.056 122.318 121.223 0.066 0.000 2.017 295 L HA -0.050 4.290 4.340 0.000 0.000 0.208 295 L C 2.048 178.922 176.870 0.008 0.000 1.073 295 L CA 1.155 56.007 54.840 0.020 0.000 0.745 295 L CB -0.929 41.160 42.059 0.049 0.000 0.894 295 L HN 0.062 nan 8.230 nan 0.000 0.432 296 L N -0.102 121.148 121.223 0.045 0.000 2.013 296 L HA -0.264 4.076 4.340 0.000 0.000 0.212 296 L C 2.073 178.948 176.870 0.008 0.000 1.073 296 L CA 2.217 57.068 54.840 0.019 0.000 0.753 296 L CB -1.157 40.920 42.059 0.029 0.000 0.890 296 L HN 0.478 nan 8.230 nan 0.000 0.432 297 N N -1.460 117.252 118.700 0.020 0.000 2.171 297 N HA -0.162 4.578 4.740 0.000 0.000 0.184 297 N C 1.737 177.249 175.510 0.004 0.000 1.021 297 N CA 1.065 54.127 53.050 0.018 0.000 0.854 297 N CB -0.140 38.361 38.487 0.023 0.000 0.994 297 N HN 0.507 nan 8.380 nan 0.000 0.426 298 Q N 0.598 120.392 119.800 -0.009 0.000 2.135 298 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 298 Q C 1.983 177.962 176.000 -0.035 0.000 0.981 298 Q CA 0.930 56.716 55.803 -0.028 0.000 0.856 298 Q CB -0.039 28.671 28.738 -0.048 0.000 0.902 298 Q HN 0.447 nan 8.270 nan 0.000 0.425 299 L N 0.025 121.227 121.223 -0.036 0.000 2.072 299 L HA -0.157 4.183 4.340 0.000 0.000 0.205 299 L C 2.229 179.106 176.870 0.012 0.000 1.079 299 L CA 0.729 55.560 54.840 -0.015 0.000 0.752 299 L CB -0.334 41.702 42.059 -0.038 0.000 0.906 299 L HN 0.251 nan 8.230 nan 0.000 0.436 300 L N -0.256 120.972 121.223 0.008 0.000 2.187 300 L HA -0.250 4.091 4.340 0.000 0.000 0.213 300 L C 2.002 178.889 176.870 0.028 0.000 1.100 300 L CA 0.985 55.838 54.840 0.022 0.000 0.765 300 L CB -0.557 41.521 42.059 0.032 0.000 0.904 300 L HN 0.329 nan 8.230 nan 0.000 0.437 301 D N -0.275 120.138 120.400 0.021 0.000 2.234 301 D HA -0.068 4.572 4.640 0.000 0.000 0.205 301 D C 2.379 178.704 176.300 0.042 0.000 0.962 301 D CA 0.847 54.862 54.000 0.025 0.000 0.855 301 D CB 0.096 40.903 40.800 0.012 0.000 0.951 301 D HN 0.307 nan 8.370 nan 0.000 0.500 302 L N 0.542 121.789 121.223 0.040 0.000 2.109 302 L HA -0.137 4.203 4.340 0.000 0.000 0.207 302 L C 2.559 179.510 176.870 0.136 0.000 1.086 302 L CA 0.725 55.613 54.840 0.080 0.000 0.760 302 L CB -0.278 41.808 42.059 0.046 0.000 0.910 302 L HN -0.002 nan 8.230 nan 0.000 0.437 303 Q N 0.017 119.868 119.800 0.086 0.000 2.103 303 Q HA -0.275 4.065 4.340 0.000 0.000 0.213 303 Q C -0.352 175.685 176.000 0.062 0.000 1.008 303 Q CA 2.643 58.483 55.803 0.063 0.000 0.879 303 Q CB -0.951 27.806 28.738 0.031 0.000 0.946 303 Q HN 0.376 nan 8.270 nan 0.000 0.413 304 P HA -0.187 nan 4.420 nan 0.000 0.214 304 P C 1.361 178.688 177.300 0.045 0.000 1.163 304 P CA 2.422 65.549 63.100 0.044 0.000 0.889 304 P CB -0.082 31.644 31.700 0.044 0.000 0.790 305 S N -2.821 112.931 115.700 0.086 0.000 2.460 305 S HA -0.019 4.451 4.470 0.000 0.000 0.226 305 S C 1.107 175.676 174.600 -0.051 0.000 1.057 305 S CA 0.380 58.594 58.200 0.024 0.000 0.948 305 S CB -1.170 62.056 63.200 0.044 0.000 0.822 305 S HN 0.187 nan 8.310 nan 0.000 0.512 306 H N 1.723 120.826 119.070 0.055 0.000 2.577 306 H HA 0.580 5.136 4.556 0.000 0.000 0.306 306 H C 0.104 175.497 175.328 0.107 0.000 1.109 306 H CA -0.394 55.709 56.048 0.092 0.000 1.063 306 H CB -0.152 29.678 29.762 0.114 0.000 1.535 306 H HN 0.299 nan 8.280 nan 0.000 0.532 307 S N 1.442 117.220 115.700 0.130 0.000 2.579 307 S HA 0.456 4.926 4.470 0.000 0.000 0.275 307 S C 0.286 174.918 174.600 0.053 0.000 1.345 307 S CA 0.025 58.264 58.200 0.065 0.000 1.031 307 S CB 0.270 63.476 63.200 0.010 0.000 0.892 307 S HN 0.620 nan 8.310 nan 0.000 0.529 308 S N 2.965 118.648 115.700 -0.029 0.000 2.595 308 S HA 0.463 4.933 4.470 0.000 0.000 0.270 308 S C -2.835 171.600 174.600 -0.275 0.000 1.145 308 S CA -1.039 57.122 58.200 -0.066 0.000 0.825 308 S CB 0.969 64.219 63.200 0.084 0.000 1.107 308 S HN 0.385 nan 8.310 nan 0.000 0.461 309 P HA -0.062 nan 4.420 nan 0.000 0.216 309 P C 0.980 177.994 177.300 -0.476 0.000 1.150 309 P CA 1.376 64.208 63.100 -0.446 0.000 0.837 309 P CB -0.269 31.142 31.700 -0.481 0.000 0.786 310 Y N -0.970 119.080 120.300 -0.415 0.000 2.165 310 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 310 Y C 2.513 177.764 175.900 -1.082 0.000 1.155 310 Y CA 0.361 58.029 58.100 -0.719 0.000 1.164 310 Y CB -0.987 36.848 38.460 -1.042 0.000 0.978 310 Y HN -0.092 nan 8.280 nan 0.000 0.513 311 L N -0.186 120.401 121.223 -1.061 0.000 2.005 311 L HA -0.212 4.128 4.340 0.000 0.000 0.207 311 L C 2.163 178.800 176.870 -0.387 0.000 1.072 311 L CA 1.053 55.319 54.840 -0.956 0.000 0.744 311 L CB -0.361 41.418 42.059 -0.465 0.000 0.895 311 L HN 0.187 nan 8.230 nan 0.000 0.433 312 I N 0.637 121.019 120.570 -0.314 0.000 2.151 312 I HA -0.316 3.855 4.170 0.000 0.000 0.243 312 I C 2.886 178.863 176.117 -0.233 0.000 1.080 312 I CA 1.664 62.819 61.300 -0.241 0.000 1.339 312 I CB -1.995 35.831 38.000 -0.291 0.000 1.039 312 I HN 0.349 nan 8.210 nan 0.000 0.409 313 A N 0.743 123.405 122.820 -0.263 0.000 1.883 313 A HA -0.263 4.057 4.320 0.000 0.000 0.217 313 A C 2.380 179.948 177.584 -0.026 0.000 1.186 313 A CA 1.568 53.513 52.037 -0.154 0.000 0.624 313 A CB -1.268 17.750 19.000 0.030 0.000 0.822 313 A HN 0.368 nan 8.150 nan 0.000 0.444 314 F N 0.445 120.304 119.950 -0.152 0.000 2.091 314 F HA -0.246 4.281 4.527 0.000 0.000 0.299 314 F C 2.066 177.805 175.800 -0.103 0.000 1.103 314 F CA 1.945 59.908 58.000 -0.062 0.000 1.228 314 F CB -0.170 38.830 39.000 -0.000 0.000 0.984 314 F HN 0.165 nan 8.300 nan 0.000 0.477 315 L N -0.800 120.487 121.223 0.107 0.000 2.012 315 L HA -0.269 4.071 4.340 0.000 0.000 0.210 315 L C 2.306 179.030 176.870 -0.244 0.000 1.073 315 L CA 1.141 55.895 54.840 -0.143 0.000 0.748 315 L CB -0.925 41.037 42.059 -0.161 0.000 0.891 315 L HN 0.018 nan 8.230 nan 0.000 0.431 316 V N -0.261 119.619 119.914 -0.057 0.000 2.332 316 V HA -0.313 3.807 4.120 0.000 0.000 0.248 316 V C 2.136 178.255 176.094 0.041 0.000 1.055 316 V CA 1.986 64.325 62.300 0.065 0.000 1.038 316 V CB -0.596 31.243 31.823 0.026 0.000 0.651 316 V HN 0.451 nan 8.190 nan 0.000 0.450 317 D N -0.037 120.345 120.400 -0.030 0.000 2.144 317 D HA -0.120 4.520 4.640 0.000 0.000 0.199 317 D C 2.093 178.344 176.300 -0.083 0.000 0.984 317 D CA 1.323 55.279 54.000 -0.074 0.000 0.834 317 D CB -0.175 40.503 40.800 -0.203 0.000 0.955 317 D HN 0.410 nan 8.370 nan 0.000 0.465 318 I N 0.012 120.515 120.570 -0.113 0.000 2.142 318 I HA -0.300 3.870 4.170 0.000 0.000 0.240 318 I C 2.270 178.370 176.117 -0.029 0.000 1.078 318 I CA 1.092 62.347 61.300 -0.075 0.000 1.343 318 I CB -0.403 37.536 38.000 -0.100 0.000 1.046 318 I HN 0.052 nan 8.210 nan 0.000 0.405 319 Y N 0.649 120.955 120.300 0.010 0.000 2.165 319 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 319 Y C 2.741 178.603 175.900 -0.063 0.000 1.155 319 Y CA 1.320 59.405 58.100 -0.025 0.000 1.164 319 Y CB -0.218 38.223 38.460 -0.030 0.000 0.978 319 Y HN 0.241 nan 8.280 nan 0.000 0.513 320 E N 0.337 120.601 120.200 0.107 0.000 2.106 320 E HA -0.251 4.099 4.350 0.000 0.000 0.192 320 E C 1.674 178.272 176.600 -0.003 0.000 0.984 320 E CA 1.227 57.640 56.400 0.021 0.000 0.806 320 E CB -0.095 29.633 29.700 0.046 0.000 0.750 320 E HN 0.337 nan 8.360 nan 0.000 0.458 321 D N -0.016 120.391 120.400 0.012 0.000 2.178 321 D HA -0.152 4.488 4.640 0.000 0.000 0.201 321 D C 1.945 178.247 176.300 0.004 0.000 0.980 321 D CA 1.001 55.007 54.000 0.010 0.000 0.842 321 D CB 0.017 40.823 40.800 0.011 0.000 0.948 321 D HN 0.230 nan 8.370 nan 0.000 0.472 322 M N -0.523 119.085 119.600 0.012 0.000 2.059 322 M HA -0.119 4.362 4.480 0.000 0.000 0.259 322 M C 2.361 178.633 176.300 -0.047 0.000 1.072 322 M CA 1.075 56.379 55.300 0.005 0.000 1.117 322 M CB -0.282 32.347 32.600 0.049 0.000 1.320 322 M HN 0.041 nan 8.290 nan 0.000 0.408 323 L N -0.390 120.754 121.223 -0.132 0.000 2.081 323 L HA -0.251 4.090 4.340 0.000 0.000 0.212 323 L C 2.292 179.071 176.870 -0.151 0.000 1.080 323 L CA 1.244 55.901 54.840 -0.305 0.000 0.754 323 L CB -0.784 40.776 42.059 -0.833 0.000 0.893 323 L HN 0.322 nan 8.230 nan 0.000 0.433 324 E N 0.435 120.608 120.200 -0.046 0.000 2.110 324 E HA -0.126 4.224 4.350 0.000 0.000 0.193 324 E C 1.003 177.626 176.600 0.039 0.000 0.988 324 E CA 0.830 57.268 56.400 0.064 0.000 0.804 324 E CB 0.111 29.843 29.700 0.054 0.000 0.745 324 E HN 0.369 nan 8.360 nan 0.000 0.458 325 N N 1.440 120.146 118.700 0.011 0.000 2.575 325 N HA 0.007 4.747 4.740 0.000 0.000 0.275 325 N C -0.716 174.796 175.510 0.003 0.000 1.202 325 N CA -0.003 53.052 53.050 0.007 0.000 0.945 325 N CB 0.789 39.276 38.487 -0.001 0.000 1.247 325 N HN 0.028 nan 8.380 nan 0.000 0.510 326 Q N 0.376 120.181 119.800 0.010 0.000 2.402 326 Q HA -0.201 4.139 4.340 0.000 0.000 0.370 326 Q C 0.211 176.209 176.000 -0.003 0.000 1.334 326 Q CA 0.227 56.034 55.803 0.007 0.000 1.151 326 Q CB -1.614 27.133 28.738 0.014 0.000 1.324 326 Q HN 0.658 nan 8.270 nan 0.000 0.332 327 C N -1.331 117.962 119.300 -0.013 0.000 2.560 327 C HA 0.577 5.037 4.460 0.000 0.000 0.334 327 C C 0.557 175.541 174.990 -0.011 0.000 1.404 327 C CA -1.060 57.952 59.018 -0.010 0.000 2.410 327 C CB 0.853 28.588 27.740 -0.007 0.000 2.268 327 C HN 0.551 nan 8.230 nan 0.000 0.673 328 D N 1.768 122.164 120.400 -0.007 0.000 2.308 328 D HA 0.273 4.913 4.640 0.000 0.000 0.251 328 D C 0.045 176.336 176.300 -0.014 0.000 1.127 328 D CA 0.750 54.745 54.000 -0.008 0.000 0.876 328 D CB 0.237 41.035 40.800 -0.004 0.000 1.176 328 D HN 0.666 nan 8.370 nan 0.000 0.446 329 N N 1.747 120.436 118.700 -0.018 0.000 2.861 329 N HA -0.186 4.554 4.740 0.000 0.000 0.247 329 N C 1.029 176.515 175.510 -0.040 0.000 1.117 329 N CA 0.491 53.525 53.050 -0.027 0.000 0.703 329 N CB -1.067 37.402 38.487 -0.030 0.000 1.052 329 N HN 0.518 nan 8.380 nan 0.000 0.555 330 K N 1.208 121.587 120.400 -0.034 0.000 2.030 330 K HA -0.271 4.050 4.320 0.000 0.000 0.222 330 K C 1.661 178.229 176.600 -0.054 0.000 1.056 330 K CA 2.387 58.647 56.287 -0.045 0.000 0.957 330 K CB -0.145 32.345 32.500 -0.017 0.000 0.727 330 K HN 0.224 nan 8.250 nan 0.000 0.452 331 E N 0.568 120.747 120.200 -0.035 0.000 2.209 331 E HA -0.202 4.148 4.350 0.000 0.000 0.196 331 E C 1.622 178.185 176.600 -0.061 0.000 0.993 331 E CA 1.561 57.939 56.400 -0.037 0.000 0.819 331 E CB -0.225 29.461 29.700 -0.023 0.000 0.745 331 E HN 0.385 nan 8.360 nan 0.000 0.477 332 D N -0.521 119.839 120.400 -0.068 0.000 2.103 332 D HA -0.118 4.522 4.640 0.000 0.000 0.199 332 D C 1.846 178.059 176.300 -0.145 0.000 0.978 332 D CA 0.703 54.651 54.000 -0.087 0.000 0.829 332 D CB 0.094 40.853 40.800 -0.068 0.000 0.981 332 D HN 0.165 nan 8.370 nan 0.000 0.464 333 I N 1.245 121.722 120.570 -0.156 0.000 2.142 333 I HA -0.233 3.937 4.170 0.000 0.000 0.240 333 I C 2.666 178.606 176.117 -0.295 0.000 1.078 333 I CA 0.561 61.708 61.300 -0.255 0.000 1.343 333 I CB -1.236 36.672 38.000 -0.153 0.000 1.046 333 I HN 0.137 nan 8.210 nan 0.000 0.405 334 L N 1.701 122.815 121.223 -0.182 0.000 2.064 334 L HA -0.269 4.071 4.340 0.000 0.000 0.216 334 L C 2.136 178.922 176.870 -0.140 0.000 1.077 334 L CA 1.987 56.746 54.840 -0.135 0.000 0.766 334 L CB -0.933 41.087 42.059 -0.065 0.000 0.890 334 L HN 0.284 nan 8.230 nan 0.000 0.435 335 N N -0.189 118.424 118.700 -0.146 0.000 2.188 335 N HA -0.167 4.573 4.740 0.000 0.000 0.184 335 N C 1.755 177.157 175.510 -0.180 0.000 1.018 335 N CA 1.488 54.460 53.050 -0.129 0.000 0.858 335 N CB -0.163 38.261 38.487 -0.103 0.000 0.989 335 N HN 0.512 nan 8.380 nan 0.000 0.426 336 K N 0.957 121.173 120.400 -0.307 0.000 2.097 336 K HA -0.001 4.319 4.320 0.000 0.000 0.206 336 K C 2.107 178.500 176.600 -0.345 0.000 1.049 336 K CA 1.095 57.136 56.287 -0.410 0.000 0.933 336 K CB -0.026 32.003 32.500 -0.785 0.000 0.717 336 K HN 0.108 nan 8.250 nan 0.000 0.442 337 A N 1.550 124.169 122.820 -0.334 0.000 1.841 337 A HA -0.110 4.210 4.320 0.000 0.000 0.214 337 A C 2.131 179.697 177.584 -0.031 0.000 1.195 337 A CA 1.121 53.131 52.037 -0.045 0.000 0.611 337 A CB -0.756 18.244 19.000 -0.001 0.000 0.835 337 A HN 0.138 nan 8.150 nan 0.000 0.443 338 L N -0.581 120.608 121.223 -0.056 0.000 2.081 338 L HA -0.251 4.089 4.340 0.000 0.000 0.212 338 L C 2.671 179.515 176.870 -0.044 0.000 1.080 338 L CA 1.905 56.722 54.840 -0.038 0.000 0.754 338 L CB -0.588 41.448 42.059 -0.039 0.000 0.893 338 L HN 0.568 nan 8.230 nan 0.000 0.433 339 E N 0.417 120.581 120.200 -0.060 0.000 2.110 339 E HA -0.202 4.148 4.350 0.000 0.000 0.193 339 E C 2.364 178.930 176.600 -0.057 0.000 0.988 339 E CA 0.927 57.294 56.400 -0.055 0.000 0.804 339 E CB 0.055 29.719 29.700 -0.060 0.000 0.745 339 E HN 0.497 nan 8.360 nan 0.000 0.458 340 L N -0.050 121.141 121.223 -0.052 0.000 2.072 340 L HA -0.186 4.154 4.340 0.000 0.000 0.205 340 L C 2.721 179.490 176.870 -0.169 0.000 1.079 340 L CA 0.564 55.353 54.840 -0.085 0.000 0.752 340 L CB -0.292 41.751 42.059 -0.027 0.000 0.906 340 L HN 0.332 nan 8.230 nan 0.000 0.436 341 C N -0.021 119.204 119.300 -0.124 0.000 2.398 341 C HA -0.199 4.261 4.460 0.000 0.000 0.276 341 C C 2.780 177.713 174.990 -0.095 0.000 1.222 341 C CA 1.148 60.094 59.018 -0.120 0.000 1.746 341 C CB -0.571 27.180 27.740 0.017 0.000 2.039 341 C HN 0.504 nan 8.230 nan 0.000 0.470 342 E N 0.864 121.032 120.200 -0.054 0.000 2.110 342 E HA -0.105 4.245 4.350 0.000 0.000 0.193 342 E C 1.789 178.352 176.600 -0.062 0.000 0.988 342 E CA 1.199 57.580 56.400 -0.032 0.000 0.804 342 E CB -0.404 29.282 29.700 -0.023 0.000 0.745 342 E HN 0.632 nan 8.360 nan 0.000 0.458 343 I N -0.044 120.467 120.570 -0.099 0.000 2.286 343 I HA -0.260 3.910 4.170 0.000 0.000 0.248 343 I C 2.211 178.236 176.117 -0.153 0.000 1.115 343 I CA 0.725 61.960 61.300 -0.109 0.000 1.392 343 I CB -0.216 37.714 38.000 -0.115 0.000 1.065 343 I HN 0.137 nan 8.210 nan 0.000 0.418 344 L N 0.384 121.449 121.223 -0.263 0.000 2.027 344 L HA -0.164 4.176 4.340 0.000 0.000 0.206 344 L C 2.880 179.663 176.870 -0.145 0.000 1.074 344 L CA 1.366 55.968 54.840 -0.397 0.000 0.745 344 L CB -0.633 40.796 42.059 -1.049 0.000 0.898 344 L HN 0.225 nan 8.230 nan 0.000 0.433 345 A N -0.099 122.708 122.820 -0.023 0.000 1.858 345 A HA -0.207 4.113 4.320 0.000 0.000 0.216 345 A C 2.493 180.115 177.584 0.063 0.000 1.190 345 A CA 2.048 54.160 52.037 0.126 0.000 0.617 345 A CB -0.495 18.591 19.000 0.143 0.000 0.827 345 A HN 0.217 nan 8.150 nan 0.000 0.443 346 K N -1.145 119.265 120.400 0.017 0.000 2.103 346 K HA -0.022 4.298 4.320 0.000 0.000 0.204 346 K C 2.053 178.650 176.600 -0.005 0.000 1.052 346 K CA 1.690 57.981 56.287 0.007 0.000 0.945 346 K CB -0.148 32.349 32.500 -0.005 0.000 0.722 346 K HN 0.969 nan 8.250 nan 0.000 0.443 347 E N -1.987 118.197 120.200 -0.026 0.000 2.550 347 E HA 0.205 4.555 4.350 0.000 0.000 0.206 347 E C 1.648 178.220 176.600 -0.047 0.000 0.845 347 E CA -0.318 56.062 56.400 -0.032 0.000 1.461 347 E CB -0.402 29.276 29.700 -0.037 0.000 1.452 347 E HN 0.172 nan 8.360 nan 0.000 0.780 348 K N 0.619 120.972 120.400 -0.078 0.000 2.137 348 K HA 0.172 4.492 4.320 0.000 0.000 0.202 348 K C 0.443 176.995 176.600 -0.079 0.000 1.052 348 K CA 1.532 57.758 56.287 -0.103 0.000 0.961 348 K CB -0.011 32.391 32.500 -0.164 0.000 0.741 348 K HN 0.336 nan 8.250 nan 0.000 0.452 349 D N 0.375 120.752 120.400 -0.039 0.000 2.945 349 D HA 0.041 4.681 4.640 0.000 0.000 0.369 349 D C 0.686 177.084 176.300 0.164 0.000 1.294 349 D CA 0.044 54.090 54.000 0.077 0.000 0.778 349 D CB 0.260 41.170 40.800 0.183 0.000 1.188 349 D HN 0.081 nan 8.370 nan 0.000 0.479 350 T N -1.492 113.116 114.554 0.091 0.000 2.737 350 T HA -0.243 4.107 4.350 0.000 0.000 0.269 350 T C 2.080 176.847 174.700 0.113 0.000 1.040 350 T CA 0.741 62.899 62.100 0.098 0.000 1.142 350 T CB -0.337 68.561 68.868 0.051 0.000 0.861 350 T HN 0.415 nan 8.240 nan 0.000 0.456 351 I N 0.354 120.983 120.570 0.099 0.000 2.530 351 I HA -0.066 4.104 4.170 0.000 0.000 0.257 351 I C 2.316 178.489 176.117 0.093 0.000 1.179 351 I CA 1.134 62.481 61.300 0.079 0.000 1.440 351 I CB -0.033 38.003 38.000 0.060 0.000 1.087 351 I HN 0.136 nan 8.210 nan 0.000 0.440 352 R N 0.226 120.824 120.500 0.164 0.000 2.552 352 R HA 0.034 4.374 4.340 0.000 0.000 0.314 352 R C 1.810 178.259 176.300 0.248 0.000 1.041 352 R CA -0.168 56.020 56.100 0.147 0.000 1.076 352 R CB 0.146 30.497 30.300 0.084 0.000 1.290 352 R HN 0.247 nan 8.270 nan 0.000 0.563 353 K N 1.369 121.909 120.400 0.235 0.000 2.015 353 K HA -0.261 4.059 4.320 0.000 0.000 0.220 353 K C 0.904 177.617 176.600 0.188 0.000 1.055 353 K CA 1.855 58.273 56.287 0.219 0.000 0.951 353 K CB 0.155 32.733 32.500 0.130 0.000 0.725 353 K HN 0.060 nan 8.250 nan 0.000 0.449 354 E N -0.233 120.043 120.200 0.128 0.000 2.153 354 E HA -0.199 4.152 4.350 0.000 0.000 0.194 354 E C 1.836 178.513 176.600 0.127 0.000 0.988 354 E CA 1.045 57.507 56.400 0.104 0.000 0.811 354 E CB -0.458 29.279 29.700 0.060 0.000 0.746 354 E HN 0.524 nan 8.360 nan 0.000 0.466 355 Y N -0.310 119.975 120.300 -0.025 0.000 2.133 355 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 355 Y C 2.027 177.900 175.900 -0.045 0.000 1.134 355 Y CA 1.495 59.539 58.100 -0.093 0.000 1.133 355 Y CB -0.719 37.534 38.460 -0.344 0.000 0.987 355 Y HN -0.009 nan 8.280 nan 0.000 0.502 356 W N 0.745 122.027 121.300 -0.031 0.000 2.363 356 W HA -0.157 4.503 4.660 0.000 0.000 0.296 356 W C 2.464 178.906 176.519 -0.129 0.000 1.212 356 W CA 0.927 58.181 57.345 -0.152 0.000 1.260 356 W CB -0.156 29.296 29.460 -0.014 0.000 1.131 356 W HN -0.135 nan 8.180 nan 0.000 0.530 357 R N -0.403 120.197 120.500 0.167 0.000 2.096 357 R HA -0.204 4.136 4.340 0.000 0.000 0.235 357 R C 1.982 178.319 176.300 0.062 0.000 1.127 357 R CA 1.654 57.815 56.100 0.103 0.000 0.968 357 R CB -1.444 28.917 30.300 0.101 0.000 0.861 357 R HN 0.392 nan 8.270 nan 0.000 0.440 358 Y N 1.449 121.694 120.300 -0.092 0.000 2.200 358 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 358 Y C 2.057 177.860 175.900 -0.161 0.000 1.137 358 Y CA 1.035 59.062 58.100 -0.121 0.000 1.163 358 Y CB -0.274 38.105 38.460 -0.135 0.000 0.988 358 Y HN -0.163 nan 8.280 nan 0.000 0.518 359 I N 0.852 121.107 120.570 -0.525 0.000 2.179 359 I HA -0.219 3.951 4.170 0.000 0.000 0.242 359 I C 2.696 178.657 176.117 -0.259 0.000 1.088 359 I CA 1.585 62.560 61.300 -0.542 0.000 1.357 359 I CB -1.969 35.807 38.000 -0.373 0.000 1.051 359 I HN 0.441 nan 8.210 nan 0.000 0.409 360 G N 0.782 109.517 108.800 -0.108 0.000 2.459 360 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 360 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 360 G C 1.853 176.711 174.900 -0.070 0.000 1.183 360 G CA 0.454 45.526 45.100 -0.047 0.000 0.776 360 G HN 0.310 nan 8.290 nan 0.000 0.552 361 R N 0.338 120.791 120.500 -0.078 0.000 2.117 361 R HA -0.072 4.268 4.340 0.000 0.000 0.243 361 R C 2.960 179.200 176.300 -0.099 0.000 1.143 361 R CA 1.463 57.527 56.100 -0.060 0.000 0.968 361 R CB -0.372 29.917 30.300 -0.018 0.000 0.863 361 R HN 0.339 nan 8.270 nan 0.000 0.444 362 S N 1.101 116.679 115.700 -0.203 0.000 2.368 362 S HA -0.047 4.423 4.470 0.000 0.000 0.224 362 S C 1.993 176.520 174.600 -0.122 0.000 1.029 362 S CA 0.901 58.971 58.200 -0.217 0.000 0.988 362 S CB -0.104 62.852 63.200 -0.407 0.000 0.838 362 S HN 0.214 nan 8.310 nan 0.000 0.462 363 L N 1.224 122.405 121.223 -0.071 0.000 2.056 363 L HA -0.123 4.217 4.340 0.000 0.000 0.207 363 L C 2.912 179.823 176.870 0.068 0.000 1.078 363 L CA 0.974 55.848 54.840 0.057 0.000 0.749 363 L CB -0.513 41.585 42.059 0.064 0.000 0.901 363 L HN 0.273 nan 8.230 nan 0.000 0.433 364 Q N 0.335 120.138 119.800 0.006 0.000 1.956 364 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 364 Q C 2.414 178.403 176.000 -0.018 0.000 0.998 364 Q CA 2.305 58.110 55.803 0.002 0.000 0.855 364 Q CB -0.532 28.198 28.738 -0.014 0.000 0.928 364 Q HN 0.586 nan 8.270 nan 0.000 0.418 365 S N -0.420 115.253 115.700 -0.045 0.000 2.584 365 S HA -0.051 4.419 4.470 0.000 0.000 0.240 365 S C 1.685 176.219 174.600 -0.110 0.000 0.975 365 S CA 1.373 59.537 58.200 -0.060 0.000 0.949 365 S CB -0.185 62.985 63.200 -0.051 0.000 0.761 365 S HN 0.407 nan 8.310 nan 0.000 0.536 366 K N 0.335 120.627 120.400 -0.180 0.000 2.370 366 K HA 0.280 4.600 4.320 0.000 0.000 0.194 366 K C 0.295 176.535 176.600 -0.601 0.000 1.070 366 K CA 0.454 56.503 56.287 -0.396 0.000 0.998 366 K CB -0.396 31.799 32.500 -0.509 0.000 0.911 366 K HN 0.807 nan 8.250 nan 0.000 0.533 367 H N -0.308 118.746 119.070 -0.025 0.000 2.488 367 H HA 0.586 5.142 4.556 0.000 0.000 0.237 367 H C -1.049 174.265 175.328 -0.023 0.000 1.395 367 H CA -0.364 55.670 56.048 -0.022 0.000 1.491 367 H CB 1.252 31.001 29.762 -0.022 0.000 1.567 367 H HN 0.211 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.728 115.700 0.046 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.206 63.200 0.010 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517