REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tno_1_C 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 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.002 58.000 0.004 0.000 1.383 55 F CB 0.000 39.002 39.000 0.003 0.000 1.145 56 L N 2.155 123.531 121.223 0.255 0.000 2.363 56 L HA 0.462 4.802 4.340 0.000 0.000 0.286 56 L C 0.479 177.465 176.870 0.194 0.000 1.106 56 L CA 0.107 55.038 54.840 0.151 0.000 0.859 56 L CB 0.068 42.153 42.059 0.043 0.000 1.223 56 L HN 0.322 nan 8.230 nan 0.000 0.446 57 S N 3.442 119.233 115.700 0.151 0.000 2.576 57 S HA 0.058 4.528 4.470 0.000 0.000 0.272 57 S C 1.415 176.064 174.600 0.082 0.000 1.352 57 S CA -0.213 58.048 58.200 0.100 0.000 1.021 57 S CB 0.458 63.690 63.200 0.053 0.000 0.887 57 S HN 0.731 nan 8.310 nan 0.000 0.542 58 L N 1.624 122.784 121.223 -0.105 0.000 2.362 58 L HA -0.014 4.326 4.340 0.000 0.000 0.219 58 L C 0.582 177.197 176.870 -0.425 0.000 1.134 58 L CA 1.125 55.677 54.840 -0.480 0.000 0.807 58 L CB -0.280 41.551 42.059 -0.379 0.000 0.927 58 L HN 0.740 nan 8.230 nan 0.000 0.447 59 D N -3.128 117.176 120.400 -0.162 0.000 2.535 59 D HA 0.044 4.684 4.640 0.000 0.000 0.229 59 D C 0.537 176.831 176.300 -0.011 0.000 1.238 59 D CA -0.114 53.833 54.000 -0.089 0.000 0.824 59 D CB 0.215 40.981 40.800 -0.057 0.000 1.045 59 D HN -0.116 nan 8.370 nan 0.000 0.500 60 S N 0.954 116.676 115.700 0.036 0.000 2.564 60 S HA 0.185 4.655 4.470 0.000 0.000 0.278 60 S C -1.328 173.319 174.600 0.079 0.000 1.333 60 S CA -1.117 57.124 58.200 0.067 0.000 1.048 60 S CB 1.140 64.399 63.200 0.098 0.000 0.900 60 S HN -0.174 nan 8.310 nan 0.000 0.505 61 P HA -0.071 nan 4.420 nan 0.000 0.217 61 P C 0.984 178.316 177.300 0.053 0.000 1.148 61 P CA 1.277 64.403 63.100 0.045 0.000 0.828 61 P CB -0.138 31.578 31.700 0.027 0.000 0.783 62 T N -5.469 109.114 114.554 0.049 0.000 3.278 62 T HA 0.047 4.397 4.350 0.000 0.000 0.251 62 T C 0.208 174.918 174.700 0.016 0.000 1.039 62 T CA -0.539 61.574 62.100 0.020 0.000 0.935 62 T CB -1.275 67.588 68.868 -0.008 0.000 1.034 62 T HN -0.010 nan 8.240 nan 0.000 0.575 63 Y N 1.907 122.181 120.300 -0.043 0.000 2.511 63 Y HA 0.435 4.985 4.550 0.000 0.000 0.332 63 Y C -0.535 175.318 175.900 -0.079 0.000 1.177 63 Y CA -0.538 57.525 58.100 -0.063 0.000 1.422 63 Y CB 0.538 38.972 38.460 -0.044 0.000 1.271 63 Y HN 0.041 nan 8.280 nan 0.000 0.550 64 V N 7.609 127.029 119.914 -0.824 0.000 2.604 64 V HA 0.264 4.384 4.120 0.000 0.000 0.305 64 V C -0.135 175.469 176.094 -0.816 0.000 1.043 64 V CA -1.297 60.654 62.300 -0.582 0.000 0.888 64 V CB 1.679 33.266 31.823 -0.394 0.000 0.995 64 V HN 0.707 nan 8.190 nan 0.000 0.429 65 L N 3.208 124.207 121.223 -0.374 0.000 2.483 65 L HA 0.118 4.458 4.340 0.000 0.000 0.276 65 L C 1.091 177.741 176.870 -0.367 0.000 1.213 65 L CA 0.169 54.878 54.840 -0.218 0.000 0.843 65 L CB 0.143 42.191 42.059 -0.019 0.000 1.107 65 L HN 0.707 nan 8.230 nan 0.000 0.487 66 Y N 1.220 121.233 120.300 -0.478 0.000 2.333 66 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 66 Y C 2.482 177.969 175.900 -0.688 0.000 1.144 66 Y CA 1.224 58.839 58.100 -0.807 0.000 1.228 66 Y CB -0.238 37.382 38.460 -1.401 0.000 0.985 66 Y HN 0.563 nan 8.280 nan 0.000 0.542 67 R N -0.130 120.235 120.500 -0.225 0.000 2.189 67 R HA -0.098 4.242 4.340 0.000 0.000 0.223 67 R C 0.156 176.464 176.300 0.014 0.000 1.092 67 R CA 1.807 57.932 56.100 0.042 0.000 0.989 67 R CB -0.238 30.147 30.300 0.142 0.000 0.876 67 R HN 0.181 nan 8.270 nan 0.000 0.457 68 D N 0.619 120.975 120.400 -0.073 0.000 2.424 68 D HA 0.117 4.757 4.640 0.000 0.000 0.220 68 D C -0.333 175.914 176.300 -0.088 0.000 1.150 68 D CA 0.001 53.965 54.000 -0.061 0.000 0.831 68 D CB 0.427 41.183 40.800 -0.074 0.000 0.981 68 D HN 0.210 nan 8.370 nan 0.000 0.500 69 R N 0.374 120.820 120.500 -0.090 0.000 2.346 69 R HA 0.550 4.890 4.340 0.000 0.000 0.311 69 R C 0.929 177.261 176.300 0.053 0.000 0.983 69 R CA -0.394 55.675 56.100 -0.051 0.000 0.880 69 R CB 1.754 32.011 30.300 -0.072 0.000 1.100 69 R HN -0.127 nan 8.270 nan 0.000 0.453 70 A N 3.183 126.010 122.820 0.012 0.000 1.933 70 A HA -0.204 4.116 4.320 0.000 0.000 0.218 70 A C 1.413 179.003 177.584 0.010 0.000 1.175 70 A CA 1.455 53.500 52.037 0.013 0.000 0.628 70 A CB -0.193 18.796 19.000 -0.019 0.000 0.814 70 A HN 0.794 nan 8.150 nan 0.000 0.444 71 E N -1.574 118.614 120.200 -0.020 0.000 2.333 71 E HA -0.177 4.173 4.350 0.000 0.000 0.198 71 E C 0.667 177.100 176.600 -0.278 0.000 1.007 71 E CA 0.994 57.296 56.400 -0.162 0.000 0.845 71 E CB -0.282 29.272 29.700 -0.243 0.000 0.766 71 E HN 0.905 nan 8.360 nan 0.000 0.507 72 W N -0.491 120.816 121.300 0.012 0.000 2.966 72 W HA 0.533 5.193 4.660 0.000 0.000 0.406 72 W C 1.493 178.093 176.519 0.135 0.000 1.027 72 W CA -0.186 57.213 57.345 0.090 0.000 1.930 72 W CB 0.265 29.758 29.460 0.055 0.000 1.144 72 W HN 0.040 nan 8.180 nan 0.000 0.626 73 A N 0.728 123.678 122.820 0.217 0.000 2.067 73 A HA -0.190 4.130 4.320 0.000 0.000 0.219 73 A C 1.867 179.538 177.584 0.144 0.000 1.158 73 A CA 1.927 54.066 52.037 0.170 0.000 0.661 73 A CB -0.467 18.588 19.000 0.091 0.000 0.801 73 A HN 0.406 nan 8.150 nan 0.000 0.452 74 D N -0.972 119.498 120.400 0.117 0.000 2.347 74 D HA 0.007 4.647 4.640 0.000 0.000 0.213 74 D C 0.380 176.742 176.300 0.104 0.000 0.985 74 D CA 0.168 54.215 54.000 0.079 0.000 0.879 74 D CB -0.028 40.789 40.800 0.029 0.000 0.919 74 D HN 0.251 nan 8.370 nan 0.000 0.526 75 I N 1.934 122.621 120.570 0.194 0.000 2.392 75 I HA 0.189 4.359 4.170 0.000 0.000 0.295 75 I C -0.060 176.113 176.117 0.093 0.000 0.985 75 I CA -0.624 60.784 61.300 0.181 0.000 1.221 75 I CB 1.589 39.805 38.000 0.359 0.000 1.366 75 I HN -0.190 nan 8.210 nan 0.000 0.467 76 D N 8.003 128.391 120.400 -0.019 0.000 2.317 76 D HA 0.269 4.909 4.640 0.000 0.000 0.234 76 D C -2.072 174.079 176.300 -0.248 0.000 1.112 76 D CA -0.966 52.977 54.000 -0.095 0.000 0.840 76 D CB 1.507 42.276 40.800 -0.052 0.000 1.078 76 D HN 0.256 nan 8.370 nan 0.000 0.486 77 P HA -0.007 nan 4.420 nan 0.000 0.266 77 P C -0.378 176.758 177.300 -0.272 0.000 1.195 77 P CA -0.233 62.512 63.100 -0.592 0.000 0.768 77 P CB 1.016 32.312 31.700 -0.673 0.000 0.838 78 V N 5.403 125.184 119.914 -0.222 0.000 2.357 78 V HA 0.316 4.436 4.120 0.000 0.000 0.284 78 V C -1.761 174.289 176.094 -0.073 0.000 1.018 78 V CA -1.843 60.385 62.300 -0.121 0.000 0.841 78 V CB 1.381 33.138 31.823 -0.110 0.000 0.991 78 V HN 0.604 nan 8.190 nan 0.000 0.437 79 P HA 0.262 nan 4.420 nan 0.000 0.284 79 P C -1.101 176.203 177.300 0.007 0.000 1.258 79 P CA -0.620 62.476 63.100 -0.006 0.000 0.824 79 P CB 1.389 33.089 31.700 0.001 0.000 1.038 80 Q N 2.420 122.235 119.800 0.026 0.000 2.259 80 Q HA 0.293 4.633 4.340 0.000 0.000 0.249 80 Q C -0.978 175.041 176.000 0.032 0.000 0.914 80 Q CA -0.416 55.406 55.803 0.031 0.000 0.904 80 Q CB 0.285 29.050 28.738 0.044 0.000 1.213 80 Q HN 0.450 nan 8.270 nan 0.000 0.428 81 N N 1.754 120.469 118.700 0.025 0.000 2.533 81 N HA 0.191 4.931 4.740 0.000 0.000 0.289 81 N C -1.407 174.114 175.510 0.020 0.000 1.103 81 N CA -0.678 52.385 53.050 0.022 0.000 0.877 81 N CB 1.545 40.041 38.487 0.015 0.000 1.419 81 N HN 0.449 nan 8.380 nan 0.000 0.517 82 D N 1.708 122.120 120.400 0.020 0.000 2.325 82 D HA 0.180 4.820 4.640 0.000 0.000 0.234 82 D C 0.909 177.216 176.300 0.011 0.000 1.122 82 D CA 0.636 54.645 54.000 0.016 0.000 0.850 82 D CB -0.127 40.681 40.800 0.014 0.000 0.921 82 D HN 0.876 nan 8.370 nan 0.000 0.513 83 G N 2.590 111.396 108.800 0.010 0.000 2.750 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 83 G C -1.227 173.676 174.900 0.006 0.000 1.367 83 G CA -0.243 44.862 45.100 0.007 0.000 0.871 83 G HN 0.053 nan 8.290 nan 0.000 0.560 84 P HA 0.032 nan 4.420 nan 0.000 0.215 84 P C 0.759 178.059 177.300 0.001 0.000 1.153 84 P CA 1.804 64.906 63.100 0.002 0.000 0.853 84 P CB 0.028 31.729 31.700 0.002 0.000 0.788 85 S N 1.504 117.204 115.700 -0.000 0.000 2.399 85 S HA 0.324 4.794 4.470 0.000 0.000 0.215 85 S C -2.360 172.238 174.600 -0.003 0.000 1.456 85 S CA -0.920 57.279 58.200 -0.003 0.000 1.199 85 S CB 0.905 64.103 63.200 -0.003 0.000 1.063 85 S HN 0.180 nan 8.310 nan 0.000 0.476 86 P HA 0.251 nan 4.420 nan 0.000 0.271 86 P C -0.712 176.581 177.300 -0.012 0.000 1.216 86 P CA -0.248 62.848 63.100 -0.006 0.000 0.771 86 P CB 0.767 32.463 31.700 -0.007 0.000 0.864 87 V N 3.102 123.010 119.914 -0.011 0.000 2.547 87 V HA 0.104 4.224 4.120 0.000 0.000 0.299 87 V C 0.714 176.796 176.094 -0.020 0.000 1.040 87 V CA -0.797 61.495 62.300 -0.014 0.000 0.913 87 V CB 1.556 33.374 31.823 -0.008 0.000 0.992 87 V HN 0.477 nan 8.190 nan 0.000 0.449 88 V N 2.484 122.381 119.914 -0.028 0.000 5.691 88 V HA -0.227 3.893 4.120 0.000 0.000 0.288 88 V C 0.558 176.620 176.094 -0.053 0.000 0.615 88 V CA 1.351 63.629 62.300 -0.038 0.000 0.619 88 V CB -1.735 30.072 31.823 -0.026 0.000 0.296 88 V HN 1.125 nan 8.190 nan 0.000 0.834 89 Q N 1.091 120.853 119.800 -0.063 0.000 2.295 89 Q HA 0.559 4.899 4.340 0.000 0.000 0.259 89 Q C -0.172 175.732 176.000 -0.160 0.000 0.976 89 Q CA -0.539 55.212 55.803 -0.086 0.000 0.923 89 Q CB 0.889 29.590 28.738 -0.063 0.000 1.185 89 Q HN 0.754 nan 8.270 nan 0.000 0.410 90 I N 5.475 125.894 120.570 -0.252 0.000 2.365 90 I HA 0.192 4.362 4.170 0.000 0.000 0.291 90 I C 0.032 175.743 176.117 -0.677 0.000 1.004 90 I CA -1.088 59.930 61.300 -0.470 0.000 1.311 90 I CB 0.836 38.470 38.000 -0.611 0.000 1.401 90 I HN 0.627 nan 8.210 nan 0.000 0.491 91 I N 4.489 124.734 120.570 -0.542 0.000 2.428 91 I HA 0.349 4.519 4.170 0.000 0.000 0.289 91 I C -0.988 174.774 176.117 -0.591 0.000 1.019 91 I CA -0.031 61.013 61.300 -0.426 0.000 1.351 91 I CB 0.030 37.901 38.000 -0.215 0.000 1.412 91 I HN 0.282 nan 8.210 nan 0.000 0.513 92 Y N 3.248 123.457 120.300 -0.151 0.000 2.468 92 Y HA 0.580 5.130 4.550 0.000 0.000 0.342 92 Y C 0.899 176.775 175.900 -0.039 0.000 1.021 92 Y CA -0.855 57.136 58.100 -0.183 0.000 1.079 92 Y CB 2.027 40.385 38.460 -0.171 0.000 1.226 92 Y HN 0.836 nan 8.280 nan 0.000 0.460 93 S N 0.219 116.039 115.700 0.200 0.000 2.608 93 S HA 0.050 4.520 4.470 0.000 0.000 0.261 93 S C 1.025 175.748 174.600 0.205 0.000 1.314 93 S CA -0.450 57.852 58.200 0.169 0.000 0.992 93 S CB 1.204 64.502 63.200 0.163 0.000 0.935 93 S HN 0.820 nan 8.310 nan 0.000 0.564 94 E N 1.007 121.298 120.200 0.152 0.000 2.058 94 E HA -0.142 4.208 4.350 0.000 0.000 0.194 94 E C 1.882 178.586 176.600 0.174 0.000 0.997 94 E CA 1.747 58.235 56.400 0.146 0.000 0.801 94 E CB -0.205 29.563 29.700 0.113 0.000 0.746 94 E HN 0.677 nan 8.360 nan 0.000 0.450 95 K N -0.535 119.968 120.400 0.172 0.000 2.009 95 K HA -0.182 4.138 4.320 0.000 0.000 0.210 95 K C 2.267 178.966 176.600 0.165 0.000 1.049 95 K CA 1.431 57.817 56.287 0.166 0.000 0.929 95 K CB -0.564 31.983 32.500 0.078 0.000 0.714 95 K HN 0.183 nan 8.250 nan 0.000 0.440 96 F N 2.038 122.030 119.950 0.069 0.000 2.046 96 F HA -0.252 4.275 4.527 0.000 0.000 0.297 96 F C 2.833 178.653 175.800 0.033 0.000 1.123 96 F CA 1.584 59.618 58.000 0.057 0.000 1.199 96 F CB -0.090 38.959 39.000 0.081 0.000 0.972 96 F HN -0.064 nan 8.300 nan 0.000 0.474 97 R N 0.187 120.895 120.500 0.346 0.000 2.127 97 R HA -0.223 4.117 4.340 0.000 0.000 0.238 97 R C 1.903 178.297 176.300 0.157 0.000 1.134 97 R CA 2.040 58.265 56.100 0.209 0.000 0.975 97 R CB -0.628 29.785 30.300 0.188 0.000 0.865 97 R HN 0.443 nan 8.270 nan 0.000 0.447 98 D N -0.694 119.797 120.400 0.153 0.000 2.084 98 D HA -0.133 4.507 4.640 0.000 0.000 0.196 98 D C 1.832 178.167 176.300 0.058 0.000 0.985 98 D CA 1.465 55.555 54.000 0.151 0.000 0.826 98 D CB 0.121 41.019 40.800 0.163 0.000 0.978 98 D HN 0.047 nan 8.370 nan 0.000 0.456 99 V N -0.190 119.676 119.914 -0.080 0.000 2.287 99 V HA -0.261 3.859 4.120 0.000 0.000 0.248 99 V C 2.018 177.855 176.094 -0.428 0.000 1.053 99 V CA 1.699 63.755 62.300 -0.405 0.000 1.027 99 V CB -0.807 30.740 31.823 -0.459 0.000 0.646 99 V HN 0.331 nan 8.190 nan 0.000 0.447 100 Y N 0.124 120.294 120.300 -0.217 0.000 2.439 100 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 100 Y C 2.410 178.290 175.900 -0.034 0.000 1.130 100 Y CA 1.242 59.268 58.100 -0.124 0.000 1.254 100 Y CB -0.210 38.149 38.460 -0.167 0.000 1.000 100 Y HN 0.314 nan 8.280 nan 0.000 0.554 101 D N -1.340 119.101 120.400 0.068 0.000 2.178 101 D HA -0.170 4.470 4.640 0.000 0.000 0.202 101 D C 1.482 177.691 176.300 -0.152 0.000 0.974 101 D CA 1.355 55.348 54.000 -0.012 0.000 0.841 101 D CB -0.187 40.611 40.800 -0.002 0.000 0.953 101 D HN 0.365 nan 8.370 nan 0.000 0.478 102 Y N -0.612 119.560 120.300 -0.214 0.000 2.365 102 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 102 Y C 1.975 177.711 175.900 -0.274 0.000 1.119 102 Y CA 0.105 58.031 58.100 -0.290 0.000 1.203 102 Y CB -0.322 37.785 38.460 -0.588 0.000 1.026 102 Y HN -0.104 nan 8.280 nan 0.000 0.549 103 F N 0.906 120.671 119.950 -0.308 0.000 2.102 103 F HA -0.190 4.337 4.527 0.000 0.000 0.298 103 F C 2.375 178.038 175.800 -0.229 0.000 1.105 103 F CA 1.577 59.382 58.000 -0.326 0.000 1.239 103 F CB -0.346 38.355 39.000 -0.499 0.000 0.991 103 F HN -0.192 nan 8.300 nan 0.000 0.474 104 R N 0.026 120.419 120.500 -0.179 0.000 2.091 104 R HA -0.181 4.159 4.340 0.000 0.000 0.238 104 R C 2.461 178.592 176.300 -0.281 0.000 1.136 104 R CA 1.402 57.370 56.100 -0.220 0.000 0.959 104 R CB -0.742 29.520 30.300 -0.063 0.000 0.856 104 R HN 0.437 nan 8.270 nan 0.000 0.437 105 A N -0.012 122.667 122.820 -0.234 0.000 1.858 105 A HA -0.125 4.195 4.320 0.000 0.000 0.216 105 A C 2.271 179.754 177.584 -0.167 0.000 1.190 105 A CA 1.547 53.474 52.037 -0.183 0.000 0.617 105 A CB -0.674 18.216 19.000 -0.183 0.000 0.827 105 A HN 0.160 nan 8.150 nan 0.000 0.443 106 V N 0.212 120.029 119.914 -0.163 0.000 2.343 106 V HA -0.226 3.894 4.120 0.000 0.000 0.247 106 V C 2.498 178.380 176.094 -0.354 0.000 1.051 106 V CA 1.749 63.978 62.300 -0.119 0.000 1.036 106 V CB -0.689 31.146 31.823 0.021 0.000 0.654 106 V HN 0.574 nan 8.190 nan 0.000 0.451 107 L N 0.063 120.852 121.223 -0.723 0.000 2.017 107 L HA -0.228 4.112 4.340 0.000 0.000 0.208 107 L C 2.546 179.153 176.870 -0.438 0.000 1.073 107 L CA 2.377 56.666 54.840 -0.918 0.000 0.745 107 L CB -0.848 40.526 42.059 -1.142 0.000 0.894 107 L HN 0.492 nan 8.230 nan 0.000 0.432 108 Q N -0.098 119.518 119.800 -0.306 0.000 2.226 108 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 108 Q C 1.581 177.520 176.000 -0.102 0.000 0.975 108 Q CA 1.348 57.052 55.803 -0.165 0.000 0.866 108 Q CB 0.124 28.783 28.738 -0.132 0.000 0.915 108 Q HN 0.485 nan 8.270 nan 0.000 0.440 109 R N 0.024 120.466 120.500 -0.096 0.000 2.393 109 R HA 0.051 4.391 4.340 0.000 0.000 0.244 109 R C -0.179 176.123 176.300 0.004 0.000 0.920 109 R CA 0.381 56.460 56.100 -0.034 0.000 1.076 109 R CB 0.329 30.618 30.300 -0.017 0.000 1.119 109 R HN 0.143 nan 8.270 nan 0.000 0.524 110 D N 2.965 123.362 120.400 -0.004 0.000 2.701 110 D HA -0.205 4.435 4.640 0.000 0.000 0.235 110 D C -0.459 175.947 176.300 0.177 0.000 1.155 110 D CA 0.839 54.911 54.000 0.120 0.000 0.649 110 D CB -0.780 40.085 40.800 0.108 0.000 1.050 110 D HN 0.445 nan 8.370 nan 0.000 0.425 111 E N 0.708 121.016 120.200 0.180 0.000 2.220 111 E HA 0.009 4.359 4.350 0.000 0.000 0.272 111 E C 0.205 176.930 176.600 0.209 0.000 1.099 111 E CA -0.386 56.111 56.400 0.161 0.000 0.907 111 E CB 0.415 30.191 29.700 0.128 0.000 1.022 111 E HN 0.065 nan 8.360 nan 0.000 0.428 112 R N 3.314 123.871 120.500 0.095 0.000 4.680 112 R HA 0.102 4.442 4.340 0.000 0.000 0.222 112 R C -0.102 176.198 176.300 -0.000 0.000 1.803 112 R CA -0.099 56.008 56.100 0.012 0.000 1.560 112 R CB -0.575 29.708 30.300 -0.028 0.000 1.412 112 R HN 0.429 nan 8.270 nan 0.000 0.815 113 S N -1.249 114.477 115.700 0.044 0.000 2.722 113 S HA 0.314 4.784 4.470 0.000 0.000 0.292 113 S C 0.924 175.558 174.600 0.057 0.000 1.135 113 S CA -0.837 57.377 58.200 0.022 0.000 1.003 113 S CB 2.215 65.414 63.200 -0.003 0.000 1.067 113 S HN 0.139 nan 8.310 nan 0.000 0.546 114 E N 0.838 121.060 120.200 0.037 0.000 2.208 114 E HA -0.095 4.255 4.350 0.000 0.000 0.193 114 E C 2.212 178.921 176.600 0.181 0.000 0.988 114 E CA 0.785 57.242 56.400 0.095 0.000 0.828 114 E CB -0.159 29.572 29.700 0.051 0.000 0.763 114 E HN 0.810 nan 8.360 nan 0.000 0.478 115 R N 0.150 120.711 120.500 0.102 0.000 2.115 115 R HA 0.118 4.458 4.340 0.000 0.000 0.226 115 R C 2.168 178.734 176.300 0.443 0.000 1.100 115 R CA 1.153 57.357 56.100 0.174 0.000 0.980 115 R CB -0.351 29.784 30.300 -0.275 0.000 0.875 115 R HN -0.016 nan 8.270 nan 0.000 0.445 116 A N 1.273 124.311 122.820 0.365 0.000 1.898 116 A HA -0.113 4.207 4.320 0.000 0.000 0.216 116 A C 1.967 179.776 177.584 0.375 0.000 1.181 116 A CA 0.945 53.265 52.037 0.472 0.000 0.620 116 A CB -0.679 18.579 19.000 0.431 0.000 0.819 116 A HN 0.439 nan 8.150 nan 0.000 0.442 117 F N 0.950 120.975 119.950 0.126 0.000 2.126 117 F HA -0.151 4.376 4.527 0.000 0.000 0.299 117 F C 2.066 177.889 175.800 0.038 0.000 1.096 117 F CA 2.064 60.084 58.000 0.032 0.000 1.255 117 F CB -0.141 38.843 39.000 -0.027 0.000 0.997 117 F HN 0.137 nan 8.300 nan 0.000 0.479 118 K N -0.333 120.114 120.400 0.080 0.000 2.155 118 K HA -0.128 4.192 4.320 0.000 0.000 0.203 118 K C 1.935 178.541 176.600 0.011 0.000 1.052 118 K CA 1.225 57.505 56.287 -0.011 0.000 0.948 118 K CB -0.481 32.139 32.500 0.199 0.000 0.728 118 K HN 0.271 nan 8.250 nan 0.000 0.448 119 L N 1.633 122.939 121.223 0.138 0.000 2.131 119 L HA -0.156 4.184 4.340 0.000 0.000 0.210 119 L C 2.290 179.066 176.870 -0.156 0.000 1.092 119 L CA 2.059 56.901 54.840 0.003 0.000 0.759 119 L CB -0.938 41.117 42.059 -0.006 0.000 0.903 119 L HN 0.275 nan 8.230 nan 0.000 0.435 120 T N -3.249 111.228 114.554 -0.129 0.000 2.867 120 T HA -0.232 4.118 4.350 0.000 0.000 0.268 120 T C 2.105 176.566 174.700 -0.398 0.000 1.057 120 T CA 1.214 63.161 62.100 -0.255 0.000 1.136 120 T CB -0.552 68.210 68.868 -0.176 0.000 0.874 120 T HN 0.409 nan 8.240 nan 0.000 0.466 121 R N 0.975 121.241 120.500 -0.391 0.000 2.096 121 R HA -0.114 4.226 4.340 0.000 0.000 0.235 121 R C 1.743 177.903 176.300 -0.233 0.000 1.127 121 R CA 1.811 57.704 56.100 -0.345 0.000 0.968 121 R CB -0.294 29.786 30.300 -0.366 0.000 0.861 121 R HN 0.402 nan 8.270 nan 0.000 0.440 122 D N -0.113 120.159 120.400 -0.214 0.000 2.162 122 D HA -0.049 4.591 4.640 0.000 0.000 0.203 122 D C 1.664 177.761 176.300 -0.338 0.000 0.967 122 D CA 1.228 55.112 54.000 -0.193 0.000 0.840 122 D CB -0.131 40.624 40.800 -0.076 0.000 0.972 122 D HN 0.301 nan 8.370 nan 0.000 0.482 123 A N 0.769 123.288 122.820 -0.502 0.000 1.933 123 A HA -0.122 4.198 4.320 0.000 0.000 0.218 123 A C 2.322 179.649 177.584 -0.429 0.000 1.175 123 A CA 0.834 52.442 52.037 -0.716 0.000 0.628 123 A CB -0.641 17.712 19.000 -1.078 0.000 0.814 123 A HN 0.189 nan 8.150 nan 0.000 0.444 124 I N -0.820 119.500 120.570 -0.417 0.000 2.353 124 I HA -0.205 3.965 4.170 0.000 0.000 0.248 124 I C 2.519 178.542 176.117 -0.157 0.000 1.119 124 I CA 1.544 62.639 61.300 -0.343 0.000 1.417 124 I CB -0.257 37.442 38.000 -0.501 0.000 1.078 124 I HN 0.520 nan 8.210 nan 0.000 0.421 125 E N 1.310 121.422 120.200 -0.147 0.000 2.153 125 E HA -0.195 4.155 4.350 0.000 0.000 0.194 125 E C 2.306 178.865 176.600 -0.068 0.000 0.988 125 E CA 0.948 57.299 56.400 -0.080 0.000 0.811 125 E CB 0.102 29.753 29.700 -0.082 0.000 0.746 125 E HN 0.484 nan 8.360 nan 0.000 0.466 126 L N -0.040 121.100 121.223 -0.137 0.000 2.179 126 L HA -0.012 4.328 4.340 0.000 0.000 0.208 126 L C 0.755 177.674 176.870 0.082 0.000 1.096 126 L CA 0.479 55.245 54.840 -0.124 0.000 0.779 126 L CB 0.080 41.791 42.059 -0.581 0.000 0.922 126 L HN 0.095 nan 8.230 nan 0.000 0.443 127 N N -0.842 117.885 118.700 0.046 0.000 2.932 127 N HA 0.190 4.930 4.740 0.000 0.000 0.242 127 N C -0.022 175.540 175.510 0.087 0.000 1.351 127 N CA 0.166 53.286 53.050 0.116 0.000 0.785 127 N CB 1.081 39.663 38.487 0.157 0.000 1.501 127 N HN 0.008 nan 8.380 nan 0.000 0.584 128 A N 1.919 124.820 122.820 0.134 0.000 2.239 128 A HA 0.313 4.633 4.320 0.000 0.000 0.209 128 A C 1.589 179.419 177.584 0.410 0.000 1.171 128 A CA 1.128 53.337 52.037 0.286 0.000 0.768 128 A CB -0.199 18.968 19.000 0.277 0.000 0.790 128 A HN 0.669 nan 8.150 nan 0.000 0.478 129 A N -0.368 122.606 122.820 0.258 0.000 2.275 129 A HA 0.130 4.450 4.320 0.000 0.000 0.212 129 A C 0.869 178.613 177.584 0.266 0.000 1.201 129 A CA -0.212 51.981 52.037 0.260 0.000 0.843 129 A CB -0.285 18.830 19.000 0.192 0.000 0.873 129 A HN 0.374 nan 8.150 nan 0.000 0.492 130 N N 0.964 119.785 118.700 0.202 0.000 2.415 130 N HA 0.094 4.834 4.740 0.000 0.000 0.250 130 N C 0.752 176.368 175.510 0.177 0.000 1.127 130 N CA -0.274 52.813 53.050 0.061 0.000 0.945 130 N CB 0.237 38.692 38.487 -0.053 0.000 1.196 130 N HN 0.507 nan 8.380 nan 0.000 0.499 131 Y N 2.075 122.546 120.300 0.285 0.000 2.274 131 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 131 Y C 1.791 177.907 175.900 0.361 0.000 1.145 131 Y CA 0.912 59.217 58.100 0.341 0.000 1.203 131 Y CB -0.875 37.712 38.460 0.212 0.000 0.984 131 Y HN 0.233 nan 8.280 nan 0.000 0.533 132 T N 0.556 115.053 114.554 -0.094 0.000 2.777 132 T HA -0.144 4.206 4.350 0.000 0.000 0.266 132 T C 2.067 176.973 174.700 0.344 0.000 1.040 132 T CA 1.655 63.865 62.100 0.182 0.000 1.141 132 T CB -0.660 68.234 68.868 0.042 0.000 0.868 132 T HN 0.285 nan 8.240 nan 0.000 0.444 133 V N -0.070 119.931 119.914 0.144 0.000 2.287 133 V HA -0.194 3.926 4.120 0.000 0.000 0.248 133 V C 2.084 178.231 176.094 0.088 0.000 1.053 133 V CA 1.539 63.839 62.300 0.001 0.000 1.027 133 V CB -0.722 30.810 31.823 -0.486 0.000 0.646 133 V HN 0.612 nan 8.190 nan 0.000 0.447 134 W N -0.631 120.766 121.300 0.162 0.000 2.363 134 W HA -0.171 4.489 4.660 -0.000 0.000 0.296 134 W C 2.636 179.334 176.519 0.298 0.000 1.212 134 W CA 1.617 59.048 57.345 0.144 0.000 1.260 134 W CB -0.480 29.046 29.460 0.111 0.000 1.131 134 W HN 0.396 nan 8.180 nan 0.000 0.530 135 H N -1.077 118.296 119.070 0.506 0.000 2.326 135 H HA -0.232 4.324 4.556 0.000 0.000 0.301 135 H C 1.941 177.531 175.328 0.437 0.000 1.081 135 H CA 2.008 58.328 56.048 0.453 0.000 1.334 135 H CB -0.932 29.082 29.762 0.420 0.000 1.385 135 H HN 0.090 nan 8.280 nan 0.000 0.504 136 F N 1.412 121.437 119.950 0.124 0.000 2.171 136 F HA -0.100 4.427 4.527 0.000 0.000 0.300 136 F C 2.779 178.651 175.800 0.120 0.000 1.090 136 F CA 1.750 59.776 58.000 0.044 0.000 1.293 136 F CB -0.409 38.696 39.000 0.176 0.000 1.013 136 F HN 0.122 nan 8.300 nan 0.000 0.486 137 R N 0.177 120.792 120.500 0.193 0.000 2.096 137 R HA -0.139 4.201 4.340 0.000 0.000 0.235 137 R C 2.413 178.861 176.300 0.246 0.000 1.127 137 R CA 1.370 57.565 56.100 0.158 0.000 0.968 137 R CB -0.196 30.171 30.300 0.111 0.000 0.861 137 R HN 0.253 nan 8.270 nan 0.000 0.440 138 R N -0.316 120.371 120.500 0.311 0.000 2.092 138 R HA -0.052 4.288 4.340 0.000 0.000 0.231 138 R C 2.252 178.706 176.300 0.258 0.000 1.119 138 R CA 1.237 57.581 56.100 0.408 0.000 0.970 138 R CB -0.116 30.453 30.300 0.448 0.000 0.864 138 R HN 0.099 nan 8.270 nan 0.000 0.440 139 V N 1.618 121.542 119.914 0.017 0.000 2.295 139 V HA -0.245 3.875 4.120 0.000 0.000 0.246 139 V C 2.300 178.311 176.094 -0.140 0.000 1.049 139 V CA 1.677 63.923 62.300 -0.089 0.000 1.024 139 V CB -0.392 31.303 31.823 -0.213 0.000 0.648 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 L N -0.888 120.194 121.223 -0.235 0.000 2.056 140 L HA -0.167 4.173 4.340 0.000 0.000 0.207 140 L C 2.438 179.203 176.870 -0.176 0.000 1.078 140 L CA 1.350 56.058 54.840 -0.221 0.000 0.749 140 L CB -0.592 41.366 42.059 -0.168 0.000 0.901 140 L HN 0.294 nan 8.230 nan 0.000 0.433 141 L N -0.002 121.200 121.223 -0.035 0.000 2.043 141 L HA -0.311 4.029 4.340 0.000 0.000 0.212 141 L C 3.371 180.174 176.870 -0.113 0.000 1.075 141 L CA 1.900 56.714 54.840 -0.043 0.000 0.752 141 L CB -0.810 41.408 42.059 0.265 0.000 0.891 141 L HN 0.322 nan 8.230 nan 0.000 0.432 142 R N -0.481 119.953 120.500 -0.110 0.000 2.052 142 R HA -0.081 4.259 4.340 0.000 0.000 0.226 142 R C 2.251 178.449 176.300 -0.170 0.000 1.145 142 R CA 1.575 57.551 56.100 -0.206 0.000 0.952 142 R CB -1.580 28.585 30.300 -0.225 0.000 0.847 142 R HN 0.296 nan 8.270 nan 0.000 0.431 143 S N 1.160 116.774 115.700 -0.144 0.000 2.374 143 S HA -0.066 4.404 4.470 0.000 0.000 0.227 143 S C 1.827 176.342 174.600 -0.141 0.000 1.037 143 S CA 1.671 59.794 58.200 -0.128 0.000 1.024 143 S CB -0.235 62.894 63.200 -0.119 0.000 0.861 143 S HN 0.473 nan 8.310 nan 0.000 0.456 144 L N 0.941 122.052 121.223 -0.187 0.000 2.611 144 L HA 0.199 4.539 4.340 0.000 0.000 0.229 144 L C 0.091 176.843 176.870 -0.197 0.000 1.137 144 L CA -0.006 54.713 54.840 -0.202 0.000 0.901 144 L CB -0.556 41.331 42.059 -0.288 0.000 1.098 144 L HN 0.252 nan 8.230 nan 0.000 0.456 145 Q N 1.197 120.889 119.800 -0.181 0.000 2.431 145 Q HA -0.172 4.168 4.340 0.000 0.000 0.344 145 Q C -0.318 175.588 176.000 -0.157 0.000 1.384 145 Q CA 0.626 56.335 55.803 -0.157 0.000 0.984 145 Q CB -0.915 27.748 28.738 -0.124 0.000 1.204 145 Q HN 0.384 nan 8.270 nan 0.000 0.392 146 K N 0.997 121.280 120.400 -0.195 0.000 2.138 146 K HA 0.129 4.449 4.320 0.000 0.000 0.251 146 K C 0.165 176.715 176.600 -0.084 0.000 1.015 146 K CA -0.549 55.625 56.287 -0.190 0.000 0.917 146 K CB 0.453 32.758 32.500 -0.325 0.000 1.021 146 K HN 0.130 nan 8.250 nan 0.000 0.485 147 D N 2.070 122.437 120.400 -0.055 0.000 2.342 147 D HA 0.001 4.641 4.640 0.000 0.000 0.260 147 D C 0.997 177.316 176.300 0.032 0.000 1.278 147 D CA 0.119 54.112 54.000 -0.012 0.000 0.910 147 D CB 0.317 41.110 40.800 -0.011 0.000 1.079 147 D HN 0.348 nan 8.370 nan 0.000 0.496 148 L N 2.895 124.150 121.223 0.054 0.000 2.201 148 L HA -0.157 4.183 4.340 0.000 0.000 0.212 148 L C 2.091 179.005 176.870 0.072 0.000 1.105 148 L CA 0.650 55.551 54.840 0.102 0.000 0.775 148 L CB -0.201 41.945 42.059 0.145 0.000 0.913 148 L HN 0.424 nan 8.230 nan 0.000 0.440 149 Q N 0.100 119.926 119.800 0.043 0.000 2.224 149 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 149 Q C 2.213 178.229 176.000 0.028 0.000 0.970 149 Q CA 1.532 57.349 55.803 0.024 0.000 0.865 149 Q CB -0.012 28.733 28.738 0.011 0.000 0.922 149 Q HN 0.315 nan 8.270 nan 0.000 0.445 150 E N -0.438 119.787 120.200 0.041 0.000 2.076 150 E HA -0.150 4.200 4.350 0.000 0.000 0.190 150 E C 1.701 178.360 176.600 0.097 0.000 0.979 150 E CA 1.158 57.588 56.400 0.050 0.000 0.807 150 E CB -0.139 29.584 29.700 0.038 0.000 0.761 150 E HN 0.555 nan 8.360 nan 0.000 0.454 151 E N -0.206 120.073 120.200 0.131 0.000 2.153 151 E HA -0.127 4.223 4.350 0.000 0.000 0.194 151 E C 2.017 178.724 176.600 0.178 0.000 0.988 151 E CA 1.447 57.981 56.400 0.223 0.000 0.811 151 E CB -0.261 29.592 29.700 0.255 0.000 0.746 151 E HN 0.299 nan 8.360 nan 0.000 0.466 152 M N 0.590 120.228 119.600 0.063 0.000 2.159 152 M HA -0.126 4.354 4.480 0.000 0.000 0.263 152 M C 1.621 177.884 176.300 -0.061 0.000 1.063 152 M CA 1.197 56.474 55.300 -0.039 0.000 1.110 152 M CB -0.984 31.575 32.600 -0.068 0.000 1.374 152 M HN 0.177 nan 8.290 nan 0.000 0.411 153 N N -0.404 118.298 118.700 0.004 0.000 2.142 153 N HA -0.182 4.558 4.740 0.000 0.000 0.186 153 N C 1.701 177.238 175.510 0.044 0.000 1.023 153 N CA 1.108 54.159 53.050 0.001 0.000 0.852 153 N CB -0.607 37.897 38.487 0.028 0.000 0.998 153 N HN 0.367 nan 8.380 nan 0.000 0.424 154 Y N 1.654 121.941 120.300 -0.021 0.000 2.070 154 Y HA -0.149 4.401 4.550 0.000 0.000 0.280 154 Y C 2.324 178.221 175.900 -0.005 0.000 1.148 154 Y CA 1.131 59.233 58.100 0.003 0.000 1.125 154 Y CB -0.732 37.758 38.460 0.049 0.000 0.975 154 Y HN -0.083 nan 8.280 nan 0.000 0.492 155 I N 0.421 120.930 120.570 -0.101 0.000 2.361 155 I HA -0.273 3.897 4.170 0.000 0.000 0.251 155 I C 2.222 178.126 176.117 -0.355 0.000 1.133 155 I CA 1.224 62.366 61.300 -0.263 0.000 1.413 155 I CB -0.625 37.306 38.000 -0.115 0.000 1.073 155 I HN 0.377 nan 8.210 nan 0.000 0.424 156 I N 0.058 120.429 120.570 -0.332 0.000 2.286 156 I HA -0.287 3.883 4.170 0.000 0.000 0.248 156 I C 2.492 178.516 176.117 -0.155 0.000 1.115 156 I CA 1.277 62.346 61.300 -0.385 0.000 1.392 156 I CB -0.674 37.114 38.000 -0.353 0.000 1.065 156 I HN 0.276 nan 8.210 nan 0.000 0.418 157 A N 1.182 123.914 122.820 -0.145 0.000 1.872 157 A HA -0.119 4.202 4.320 0.000 0.000 0.214 157 A C 2.228 179.725 177.584 -0.145 0.000 1.187 157 A CA 0.965 52.943 52.037 -0.099 0.000 0.614 157 A CB -0.462 18.497 19.000 -0.068 0.000 0.826 157 A HN 0.239 nan 8.150 nan 0.000 0.442 158 I N 0.275 120.690 120.570 -0.258 0.000 2.163 158 I HA -0.263 3.907 4.170 0.000 0.000 0.243 158 I C 2.427 178.414 176.117 -0.216 0.000 1.085 158 I CA 1.549 62.698 61.300 -0.251 0.000 1.347 158 I CB -1.131 36.666 38.000 -0.339 0.000 1.044 158 I HN 0.311 nan 8.210 nan 0.000 0.408 159 I N 0.602 121.003 120.570 -0.282 0.000 2.286 159 I HA -0.272 3.898 4.170 0.000 0.000 0.248 159 I C 2.389 178.398 176.117 -0.180 0.000 1.115 159 I CA 1.244 62.341 61.300 -0.338 0.000 1.392 159 I CB -0.350 37.345 38.000 -0.507 0.000 1.065 159 I HN 0.274 nan 8.210 nan 0.000 0.418 160 E N 0.681 120.828 120.200 -0.088 0.000 2.153 160 E HA -0.231 4.119 4.350 0.000 0.000 0.194 160 E C 2.326 178.895 176.600 -0.052 0.000 0.988 160 E CA 1.481 57.850 56.400 -0.053 0.000 0.811 160 E CB -0.063 29.629 29.700 -0.012 0.000 0.746 160 E HN 0.633 nan 8.360 nan 0.000 0.466 161 E N 0.875 121.039 120.200 -0.061 0.000 2.230 161 E HA -0.052 4.298 4.350 0.000 0.000 0.192 161 E C 0.823 177.401 176.600 -0.035 0.000 0.987 161 E CA 0.629 57.005 56.400 -0.040 0.000 0.841 161 E CB -0.080 29.597 29.700 -0.039 0.000 0.783 161 E HN 0.240 nan 8.360 nan 0.000 0.481 162 Q N -0.330 119.433 119.800 -0.061 0.000 3.230 162 Q HA 0.167 4.507 4.340 0.000 0.000 0.303 162 Q C -2.255 173.703 176.000 -0.070 0.000 0.884 162 Q CA -1.397 54.377 55.803 -0.048 0.000 0.859 162 Q CB 2.052 30.766 28.738 -0.040 0.000 1.432 162 Q HN 0.278 nan 8.270 nan 0.000 0.403 163 P HA -0.098 nan 4.420 nan 0.000 0.239 163 P C 0.284 177.695 177.300 0.184 0.000 1.184 163 P CA 0.700 63.858 63.100 0.097 0.000 0.760 163 P CB 0.424 32.187 31.700 0.104 0.000 0.884 164 K N -0.252 120.158 120.400 0.017 0.000 2.478 164 K HA 0.150 4.470 4.320 0.000 0.000 0.205 164 K C 0.398 176.832 176.600 -0.276 0.000 1.033 164 K CA -0.320 55.906 56.287 -0.102 0.000 1.091 164 K CB 0.049 32.582 32.500 0.056 0.000 0.844 164 K HN 0.099 nan 8.250 nan 0.000 0.507 165 N N 0.579 119.152 118.700 -0.212 0.000 2.434 165 N HA 0.058 4.798 4.740 0.000 0.000 0.272 165 N C 0.507 175.937 175.510 -0.134 0.000 1.040 165 N CA 0.002 52.988 53.050 -0.108 0.000 0.956 165 N CB 0.615 39.075 38.487 -0.046 0.000 1.108 165 N HN -0.058 nan 8.380 nan 0.000 0.481 166 Y N 2.474 122.780 120.300 0.010 0.000 2.200 166 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 166 Y C 2.071 178.011 175.900 0.068 0.000 1.137 166 Y CA 1.282 59.440 58.100 0.097 0.000 1.163 166 Y CB 0.183 38.721 38.460 0.130 0.000 0.988 166 Y HN 0.574 nan 8.280 nan 0.000 0.518 167 Q N -0.271 119.618 119.800 0.148 0.000 2.124 167 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 167 Q C 2.532 178.284 176.000 -0.414 0.000 0.977 167 Q CA 1.941 57.713 55.803 -0.053 0.000 0.850 167 Q CB -0.897 27.820 28.738 -0.035 0.000 0.901 167 Q HN 0.546 nan 8.270 nan 0.000 0.429 168 V N -3.333 116.290 119.914 -0.485 0.000 2.427 168 V HA -0.157 3.963 4.120 0.000 0.000 0.248 168 V C 1.597 177.398 176.094 -0.489 0.000 1.051 168 V CA 1.360 63.234 62.300 -0.710 0.000 1.048 168 V CB -1.005 30.455 31.823 -0.605 0.000 0.666 168 V HN 0.347 nan 8.190 nan 0.000 0.456 169 W N 0.259 121.404 121.300 -0.257 0.000 2.436 169 W HA 0.016 4.676 4.660 -0.000 0.000 0.284 169 W C 2.674 179.120 176.519 -0.122 0.000 1.225 169 W CA 1.464 58.696 57.345 -0.187 0.000 1.271 169 W CB -0.468 28.927 29.460 -0.109 0.000 1.114 169 W HN 0.447 nan 8.180 nan 0.000 0.559 170 H N -1.527 117.574 119.070 0.051 0.000 2.357 170 H HA -0.206 4.350 4.556 0.000 0.000 0.301 170 H C 2.081 177.344 175.328 -0.108 0.000 1.082 170 H CA 2.435 58.473 56.048 -0.016 0.000 1.342 170 H CB -0.536 29.232 29.762 0.010 0.000 1.389 170 H HN 0.152 nan 8.280 nan 0.000 0.511 171 H N 0.351 119.178 119.070 -0.404 0.000 2.319 171 H HA -0.063 4.493 4.556 0.000 0.000 0.299 171 H C 2.600 177.676 175.328 -0.420 0.000 1.092 171 H CA 2.058 57.824 56.048 -0.469 0.000 1.302 171 H CB -0.098 29.312 29.762 -0.587 0.000 1.373 171 H HN 0.230 nan 8.280 nan 0.000 0.497 172 R N 0.283 120.580 120.500 -0.339 0.000 2.096 172 R HA -0.135 4.205 4.340 0.000 0.000 0.235 172 R C 2.514 178.677 176.300 -0.230 0.000 1.127 172 R CA 1.536 57.439 56.100 -0.329 0.000 0.968 172 R CB -0.160 29.915 30.300 -0.375 0.000 0.861 172 R HN 0.319 nan 8.270 nan 0.000 0.440 173 R N 0.011 120.388 120.500 -0.205 0.000 2.092 173 R HA -0.082 4.258 4.340 0.000 0.000 0.231 173 R C 2.072 178.110 176.300 -0.438 0.000 1.119 173 R CA 1.413 57.322 56.100 -0.317 0.000 0.970 173 R CB -0.091 29.908 30.300 -0.502 0.000 0.864 173 R HN 0.096 nan 8.270 nan 0.000 0.440 174 V N 1.334 120.895 119.914 -0.587 0.000 2.343 174 V HA -0.247 3.873 4.120 0.000 0.000 0.247 174 V C 2.345 177.939 176.094 -0.834 0.000 1.051 174 V CA 1.618 63.480 62.300 -0.730 0.000 1.036 174 V CB -0.376 30.896 31.823 -0.918 0.000 0.654 174 V HN 0.340 nan 8.190 nan 0.000 0.451 175 L N -0.455 120.347 121.223 -0.700 0.000 2.017 175 L HA -0.159 4.181 4.340 0.000 0.000 0.208 175 L C 2.485 179.304 176.870 -0.085 0.000 1.073 175 L CA 1.286 55.873 54.840 -0.422 0.000 0.745 175 L CB -0.676 41.187 42.059 -0.326 0.000 0.894 175 L HN 0.196 nan 8.230 nan 0.000 0.432 176 V N -0.228 119.678 119.914 -0.013 0.000 2.490 176 V HA -0.272 3.848 4.120 0.000 0.000 0.250 176 V C 2.328 178.625 176.094 0.339 0.000 1.061 176 V CA 1.718 64.121 62.300 0.171 0.000 1.064 176 V CB -0.504 31.505 31.823 0.310 0.000 0.670 176 V HN 0.454 nan 8.190 nan 0.000 0.461 177 E N -1.052 119.348 120.200 0.333 0.000 2.072 177 E HA -0.211 4.139 4.350 0.000 0.000 0.191 177 E C 2.120 178.963 176.600 0.405 0.000 0.985 177 E CA 1.488 58.135 56.400 0.411 0.000 0.801 177 E CB -0.161 29.710 29.700 0.285 0.000 0.750 177 E HN 0.646 nan 8.360 nan 0.000 0.452 178 W N 0.765 122.138 121.300 0.122 0.000 2.355 178 W HA -0.095 4.565 4.660 0.000 0.000 0.309 178 W C 1.969 178.534 176.519 0.076 0.000 1.206 178 W CA 0.751 58.142 57.345 0.076 0.000 1.284 178 W CB -0.891 28.587 29.460 0.032 0.000 1.145 178 W HN 0.104 nan 8.180 nan 0.000 0.502 179 L N 0.334 121.747 121.223 0.317 0.000 2.395 179 L HA -0.054 4.286 4.340 0.000 0.000 0.218 179 L C 1.205 178.178 176.870 0.172 0.000 1.130 179 L CA 0.724 55.677 54.840 0.189 0.000 0.826 179 L CB -0.638 41.493 42.059 0.121 0.000 0.941 179 L HN -0.128 nan 8.230 nan 0.000 0.451 180 K N 0.655 121.207 120.400 0.253 0.000 3.069 180 K HA -0.226 4.094 4.320 0.000 0.000 0.267 180 K C -0.250 176.455 176.600 0.176 0.000 1.082 180 K CA 0.856 57.347 56.287 0.339 0.000 0.782 180 K CB -1.714 30.939 32.500 0.255 0.000 1.230 180 K HN 0.372 nan 8.250 nan 0.000 0.488 181 D N 0.295 120.691 120.400 -0.006 0.000 2.462 181 D HA 0.250 4.891 4.640 0.000 0.000 0.245 181 D C -1.678 174.419 176.300 -0.340 0.000 1.122 181 D CA -1.943 51.971 54.000 -0.144 0.000 0.864 181 D CB 1.259 42.027 40.800 -0.054 0.000 1.098 181 D HN -0.072 nan 8.370 nan 0.000 0.541 182 P HA 0.054 nan 4.420 nan 0.000 0.275 182 P C 0.911 178.030 177.300 -0.301 0.000 1.310 182 P CA -0.007 62.729 63.100 -0.606 0.000 0.904 182 P CB 0.321 31.336 31.700 -1.142 0.000 1.381 183 S N 0.257 115.831 115.700 -0.210 0.000 2.420 183 S HA -0.237 4.233 4.470 0.000 0.000 0.237 183 S C 1.925 176.471 174.600 -0.089 0.000 1.023 183 S CA 1.210 59.334 58.200 -0.126 0.000 0.991 183 S CB -0.964 62.182 63.200 -0.089 0.000 0.792 183 S HN 0.255 nan 8.310 nan 0.000 0.488 184 Q N -0.049 119.701 119.800 -0.083 0.000 2.339 184 Q HA 0.068 4.408 4.340 0.000 0.000 0.205 184 Q C 1.986 177.993 176.000 0.012 0.000 0.925 184 Q CA 0.454 56.232 55.803 -0.041 0.000 0.898 184 Q CB 0.026 28.726 28.738 -0.063 0.000 1.013 184 Q HN 0.467 nan 8.270 nan 0.000 0.504 185 E N 1.387 121.592 120.200 0.008 0.000 2.035 185 E HA -0.232 4.118 4.350 0.000 0.000 0.204 185 E C 2.033 178.700 176.600 0.111 0.000 1.025 185 E CA 1.212 57.683 56.400 0.119 0.000 0.835 185 E CB -0.556 29.196 29.700 0.087 0.000 0.764 185 E HN 0.354 nan 8.360 nan 0.000 0.457 186 L N 0.584 121.796 121.223 -0.018 0.000 2.081 186 L HA -0.210 4.130 4.340 0.000 0.000 0.212 186 L C 2.658 179.457 176.870 -0.119 0.000 1.080 186 L CA 1.589 56.366 54.840 -0.105 0.000 0.754 186 L CB -0.431 41.529 42.059 -0.166 0.000 0.893 186 L HN 0.235 nan 8.230 nan 0.000 0.433 187 E N -0.080 120.092 120.200 -0.046 0.000 2.112 187 E HA -0.226 4.124 4.350 0.000 0.000 0.190 187 E C 2.154 178.764 176.600 0.016 0.000 0.979 187 E CA 0.721 57.102 56.400 -0.033 0.000 0.814 187 E CB -0.026 29.671 29.700 -0.005 0.000 0.762 187 E HN 0.372 nan 8.360 nan 0.000 0.460 188 F N 1.510 121.421 119.950 -0.065 0.000 2.102 188 F HA -0.137 4.390 4.527 0.000 0.000 0.298 188 F C 1.869 177.645 175.800 -0.041 0.000 1.105 188 F CA 1.424 59.391 58.000 -0.055 0.000 1.239 188 F CB -0.262 38.704 39.000 -0.057 0.000 0.991 188 F HN -0.019 nan 8.300 nan 0.000 0.474 189 I N 0.467 120.931 120.570 -0.178 0.000 2.226 189 I HA -0.290 3.880 4.170 0.000 0.000 0.245 189 I C 2.691 178.623 176.117 -0.309 0.000 1.100 189 I CA 1.192 62.324 61.300 -0.281 0.000 1.374 189 I CB -0.961 36.982 38.000 -0.095 0.000 1.057 189 I HN 0.264 nan 8.210 nan 0.000 0.413 190 A N 0.443 123.123 122.820 -0.234 0.000 1.978 190 A HA -0.235 4.085 4.320 0.000 0.000 0.220 190 A C 1.923 179.436 177.584 -0.117 0.000 1.170 190 A CA 2.007 53.962 52.037 -0.138 0.000 0.636 190 A CB -0.506 18.433 19.000 -0.102 0.000 0.810 190 A HN 0.361 nan 8.150 nan 0.000 0.448 191 D N 0.040 120.337 120.400 -0.172 0.000 2.123 191 D HA -0.095 4.545 4.640 0.000 0.000 0.200 191 D C 1.929 178.111 176.300 -0.196 0.000 0.976 191 D CA 0.899 54.807 54.000 -0.153 0.000 0.831 191 D CB -0.266 40.448 40.800 -0.143 0.000 0.974 191 D HN 0.331 nan 8.370 nan 0.000 0.469 192 I N 1.031 121.399 120.570 -0.337 0.000 2.226 192 I HA -0.183 3.987 4.170 0.000 0.000 0.245 192 I C 2.388 178.410 176.117 -0.160 0.000 1.100 192 I CA 0.721 61.859 61.300 -0.271 0.000 1.374 192 I CB -0.907 36.891 38.000 -0.337 0.000 1.057 192 I HN 0.053 nan 8.210 nan 0.000 0.413 193 L N 0.438 121.546 121.223 -0.192 0.000 2.549 193 L HA -0.157 4.183 4.340 0.000 0.000 0.230 193 L C 2.068 178.906 176.870 -0.054 0.000 1.162 193 L CA 0.577 55.327 54.840 -0.150 0.000 0.834 193 L CB -0.614 41.305 42.059 -0.233 0.000 0.947 193 L HN 0.368 nan 8.230 nan 0.000 0.452 194 N N -0.252 118.415 118.700 -0.055 0.000 2.416 194 N HA -0.100 4.640 4.740 0.000 0.000 0.177 194 N C 1.552 177.055 175.510 -0.012 0.000 1.036 194 N CA 0.691 53.728 53.050 -0.021 0.000 0.901 194 N CB 0.320 38.793 38.487 -0.024 0.000 0.976 194 N HN 0.520 nan 8.380 nan 0.000 0.444 195 Q N -0.575 119.212 119.800 -0.022 0.000 2.354 195 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 195 Q C -0.524 175.484 176.000 0.015 0.000 0.933 195 Q CA 0.568 56.368 55.803 -0.005 0.000 0.901 195 Q CB 0.625 29.355 28.738 -0.013 0.000 1.007 195 Q HN 0.071 nan 8.270 nan 0.000 0.495 196 D N -1.219 119.192 120.400 0.018 0.000 2.333 196 D HA 0.192 4.832 4.640 0.000 0.000 0.225 196 D C -0.540 175.799 176.300 0.066 0.000 1.345 196 D CA -0.157 53.872 54.000 0.049 0.000 0.971 196 D CB 0.858 41.693 40.800 0.059 0.000 1.451 196 D HN 0.010 nan 8.370 nan 0.000 0.561 197 A N 3.480 126.360 122.820 0.099 0.000 2.248 197 A HA -0.042 4.278 4.320 0.000 0.000 0.210 197 A C 1.351 179.153 177.584 0.363 0.000 1.174 197 A CA 0.869 53.013 52.037 0.178 0.000 0.750 197 A CB 0.028 19.124 19.000 0.161 0.000 0.780 197 A HN 0.450 nan 8.150 nan 0.000 0.478 198 K N -0.239 120.326 120.400 0.274 0.000 2.413 198 K HA 0.078 4.398 4.320 0.000 0.000 0.204 198 K C 0.107 176.887 176.600 0.300 0.000 1.041 198 K CA -0.416 56.063 56.287 0.320 0.000 1.082 198 K CB 0.262 32.870 32.500 0.179 0.000 0.871 198 K HN 0.299 nan 8.250 nan 0.000 0.535 199 N N 1.551 120.375 118.700 0.207 0.000 2.394 199 N HA -0.145 4.595 4.740 0.000 0.000 0.277 199 N C 0.506 176.097 175.510 0.135 0.000 1.346 199 N CA 0.517 53.646 53.050 0.132 0.000 0.910 199 N CB 0.181 38.696 38.487 0.046 0.000 1.201 199 N HN 0.186 nan 8.380 nan 0.000 0.488 200 Y N 4.726 125.010 120.300 -0.026 0.000 2.165 200 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 200 Y C 2.090 177.823 175.900 -0.278 0.000 1.155 200 Y CA 1.750 59.784 58.100 -0.110 0.000 1.164 200 Y CB 0.017 38.340 38.460 -0.228 0.000 0.978 200 Y HN 0.714 nan 8.280 nan 0.000 0.513 201 H N -1.257 117.664 119.070 -0.249 0.000 2.352 201 H HA -0.155 4.401 4.556 0.000 0.000 0.299 201 H C 2.332 177.000 175.328 -1.099 0.000 1.097 201 H CA 1.281 56.871 56.048 -0.764 0.000 1.311 201 H CB -0.658 28.355 29.762 -1.248 0.000 1.377 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 A N 0.832 123.178 122.820 -0.789 0.000 1.877 202 A HA -0.166 4.154 4.320 0.000 0.000 0.216 202 A C 2.281 179.587 177.584 -0.465 0.000 1.186 202 A CA 1.249 52.855 52.037 -0.718 0.000 0.620 202 A CB -1.164 17.560 19.000 -0.460 0.000 0.822 202 A HN 0.433 nan 8.150 nan 0.000 0.443 203 W N -0.339 120.787 121.300 -0.290 0.000 2.388 203 W HA -0.110 4.550 4.660 -0.000 0.000 0.294 203 W C 2.648 178.989 176.519 -0.297 0.000 1.212 203 W CA 1.335 58.519 57.345 -0.268 0.000 1.271 203 W CB -0.137 29.120 29.460 -0.338 0.000 1.126 203 W HN 0.436 nan 8.180 nan 0.000 0.535 204 Q N -0.594 119.120 119.800 -0.143 0.000 2.050 204 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 204 Q C 2.055 178.067 176.000 0.019 0.000 0.980 204 Q CA 1.959 57.698 55.803 -0.107 0.000 0.840 204 Q CB -0.328 28.354 28.738 -0.093 0.000 0.898 204 Q HN 0.388 nan 8.270 nan 0.000 0.424 205 H N -0.024 118.988 119.070 -0.096 0.000 2.353 205 H HA -0.058 4.498 4.556 0.000 0.000 0.300 205 H C 2.066 177.509 175.328 0.191 0.000 1.090 205 H CA 1.838 57.949 56.048 0.105 0.000 1.327 205 H CB 0.147 29.986 29.762 0.128 0.000 1.383 205 H HN 0.047 nan 8.280 nan 0.000 0.508 206 R N 0.036 120.596 120.500 0.099 0.000 2.096 206 R HA -0.135 4.205 4.340 0.000 0.000 0.235 206 R C 2.204 178.510 176.300 0.010 0.000 1.127 206 R CA 1.812 57.933 56.100 0.034 0.000 0.968 206 R CB 0.031 30.307 30.300 -0.041 0.000 0.861 206 R HN 0.540 nan 8.270 nan 0.000 0.440 207 Q N -1.110 118.673 119.800 -0.029 0.000 2.123 207 Q HA -0.210 4.130 4.340 0.000 0.000 0.199 207 Q C 1.710 177.748 176.000 0.065 0.000 0.966 207 Q CA 1.490 57.215 55.803 -0.130 0.000 0.845 207 Q CB -0.224 28.202 28.738 -0.521 0.000 0.907 207 Q HN 0.452 nan 8.270 nan 0.000 0.439 208 W N 1.167 122.422 121.300 -0.075 0.000 2.355 208 W HA -0.222 4.438 4.660 0.000 0.000 0.309 208 W C 1.850 178.353 176.519 -0.026 0.000 1.206 208 W CA 1.443 58.765 57.345 -0.038 0.000 1.284 208 W CB -0.460 28.952 29.460 -0.080 0.000 1.145 208 W HN -0.183 nan 8.180 nan 0.000 0.502 209 V N 1.570 121.355 119.914 -0.215 0.000 2.255 209 V HA -0.360 3.760 4.120 0.000 0.000 0.247 209 V C 2.333 178.249 176.094 -0.297 0.000 1.051 209 V CA 2.395 64.464 62.300 -0.385 0.000 1.018 209 V CB -1.079 30.644 31.823 -0.166 0.000 0.641 209 V HN 0.250 nan 8.190 nan 0.000 0.445 210 I N -0.428 119.979 120.570 -0.271 0.000 2.208 210 I HA -0.339 3.831 4.170 0.000 0.000 0.245 210 I C 2.640 178.354 176.117 -0.672 0.000 1.097 210 I CA 1.992 63.007 61.300 -0.476 0.000 1.363 210 I CB -0.308 37.407 38.000 -0.474 0.000 1.051 210 I HN 0.381 nan 8.210 nan 0.000 0.413 211 Q N 0.753 120.319 119.800 -0.390 0.000 2.049 211 Q HA -0.247 4.093 4.340 0.000 0.000 0.198 211 Q C 2.074 177.936 176.000 -0.229 0.000 0.971 211 Q CA 1.503 57.204 55.803 -0.170 0.000 0.833 211 Q CB 0.039 28.848 28.738 0.118 0.000 0.896 211 Q HN 0.245 nan 8.270 nan 0.000 0.434 212 E N -0.567 119.356 120.200 -0.462 0.000 2.110 212 E HA -0.128 4.222 4.350 0.000 0.000 0.193 212 E C 0.314 176.437 176.600 -0.796 0.000 0.988 212 E CA 1.184 57.166 56.400 -0.696 0.000 0.804 212 E CB 0.021 28.986 29.700 -1.224 0.000 0.745 212 E HN 0.438 nan 8.360 nan 0.000 0.458 213 F N -0.210 119.518 119.950 -0.371 0.000 2.668 213 F HA 0.380 4.907 4.527 0.000 0.000 0.301 213 F C 0.358 176.034 175.800 -0.207 0.000 1.106 213 F CA -0.267 57.584 58.000 -0.250 0.000 1.289 213 F CB 0.112 38.959 39.000 -0.254 0.000 1.006 213 F HN -0.176 nan 8.300 nan 0.000 0.535 214 R N 1.949 122.374 120.500 -0.125 0.000 3.127 214 R HA -0.200 4.140 4.340 0.000 0.000 0.247 214 R C -1.224 174.970 176.300 -0.177 0.000 0.896 214 R CA 0.193 56.236 56.100 -0.095 0.000 0.624 214 R CB -1.502 28.869 30.300 0.119 0.000 1.154 214 R HN 0.467 nan 8.270 nan 0.000 0.474 215 L N 1.556 122.517 121.223 -0.437 0.000 3.048 215 L HA 0.198 4.538 4.340 0.000 0.000 0.234 215 L C 0.783 177.470 176.870 -0.306 0.000 1.318 215 L CA -0.572 54.104 54.840 -0.273 0.000 1.109 215 L CB -0.035 41.892 42.059 -0.219 0.000 1.480 215 L HN 0.376 nan 8.230 nan 0.000 0.495 216 W N -0.340 120.944 121.300 -0.026 0.000 2.518 216 W HA -0.045 4.615 4.660 0.000 0.000 0.273 216 W C 1.897 178.398 176.519 -0.030 0.000 1.247 216 W CA -0.058 57.262 57.345 -0.040 0.000 1.288 216 W CB -0.107 29.302 29.460 -0.085 0.000 1.107 216 W HN 0.336 nan 8.180 nan 0.000 0.586 217 D N 0.585 121.085 120.400 0.168 0.000 2.248 217 D HA -0.276 4.364 4.640 0.000 0.000 0.191 217 D C 0.872 177.212 176.300 0.067 0.000 1.013 217 D CA 1.908 55.964 54.000 0.092 0.000 0.883 217 D CB -0.802 40.029 40.800 0.053 0.000 0.915 217 D HN 0.459 nan 8.370 nan 0.000 0.448 218 N N -0.787 117.947 118.700 0.057 0.000 2.171 218 N HA -0.006 4.734 4.740 0.000 0.000 0.212 218 N C 1.203 176.769 175.510 0.094 0.000 1.184 218 N CA -0.161 52.922 53.050 0.056 0.000 0.888 218 N CB 0.745 39.250 38.487 0.030 0.000 1.038 218 N HN -0.060 nan 8.380 nan 0.000 0.517 219 E N 1.314 121.584 120.200 0.117 0.000 2.077 219 E HA -0.096 4.254 4.350 0.000 0.000 0.193 219 E C 1.650 178.365 176.600 0.192 0.000 0.989 219 E CA 0.762 57.274 56.400 0.186 0.000 0.800 219 E CB -0.055 29.775 29.700 0.217 0.000 0.746 219 E HN 0.203 nan 8.360 nan 0.000 0.452 220 L N 0.813 122.106 121.223 0.116 0.000 2.191 220 L HA -0.150 4.190 4.340 0.000 0.000 0.212 220 L C 2.236 179.110 176.870 0.007 0.000 1.103 220 L CA 1.845 56.706 54.840 0.036 0.000 0.769 220 L CB -0.436 41.611 42.059 -0.020 0.000 0.908 220 L HN 0.256 nan 8.230 nan 0.000 0.438 221 Q N -2.199 117.630 119.800 0.049 0.000 2.137 221 Q HA -0.235 4.105 4.340 0.000 0.000 0.198 221 Q C 2.186 178.231 176.000 0.075 0.000 0.960 221 Q CA 1.260 57.086 55.803 0.038 0.000 0.847 221 Q CB -0.269 28.498 28.738 0.049 0.000 0.915 221 Q HN 0.612 nan 8.270 nan 0.000 0.448 222 Y N 0.515 120.821 120.300 0.009 0.000 2.181 222 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 222 Y C 1.925 177.841 175.900 0.027 0.000 1.146 222 Y CA 1.339 59.454 58.100 0.024 0.000 1.164 222 Y CB -0.334 38.154 38.460 0.046 0.000 0.982 222 Y HN -0.075 nan 8.280 nan 0.000 0.515 223 V N 0.530 120.442 119.914 -0.003 0.000 2.295 223 V HA -0.302 3.818 4.120 0.000 0.000 0.246 223 V C 2.159 178.130 176.094 -0.205 0.000 1.049 223 V CA 2.295 64.518 62.300 -0.128 0.000 1.024 223 V CB -0.639 31.140 31.823 -0.074 0.000 0.648 223 V HN 0.391 nan 8.190 nan 0.000 0.447 224 D N -0.690 119.620 120.400 -0.149 0.000 2.149 224 D HA -0.216 4.424 4.640 0.000 0.000 0.198 224 D C 2.187 178.427 176.300 -0.101 0.000 0.990 224 D CA 1.465 55.397 54.000 -0.115 0.000 0.839 224 D CB -0.128 40.624 40.800 -0.079 0.000 0.948 224 D HN 0.531 nan 8.370 nan 0.000 0.460 225 Q N 0.392 120.120 119.800 -0.120 0.000 2.079 225 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 225 Q C 2.452 178.357 176.000 -0.159 0.000 0.974 225 Q CA 0.672 56.406 55.803 -0.115 0.000 0.840 225 Q CB -0.081 28.599 28.738 -0.098 0.000 0.898 225 Q HN 0.308 nan 8.270 nan 0.000 0.430 226 L N 0.507 121.572 121.223 -0.263 0.000 2.093 226 L HA -0.136 4.204 4.340 0.000 0.000 0.208 226 L C 2.458 179.234 176.870 -0.157 0.000 1.085 226 L CA 0.535 55.238 54.840 -0.228 0.000 0.755 226 L CB -0.250 41.631 42.059 -0.298 0.000 0.904 226 L HN 0.285 nan 8.230 nan 0.000 0.435 227 L N -0.373 120.732 121.223 -0.196 0.000 2.275 227 L HA -0.197 4.143 4.340 0.000 0.000 0.215 227 L C 2.397 179.208 176.870 -0.097 0.000 1.119 227 L CA 1.114 55.836 54.840 -0.196 0.000 0.790 227 L CB -0.252 41.618 42.059 -0.316 0.000 0.919 227 L HN 0.251 nan 8.230 nan 0.000 0.443 228 K N -0.334 120.020 120.400 -0.077 0.000 2.243 228 K HA -0.078 4.242 4.320 0.000 0.000 0.201 228 K C 1.795 178.379 176.600 -0.027 0.000 1.051 228 K CA 0.719 56.981 56.287 -0.041 0.000 0.970 228 K CB 0.149 32.630 32.500 -0.032 0.000 0.755 228 K HN 0.378 nan 8.250 nan 0.000 0.465 229 E N 0.525 120.703 120.200 -0.036 0.000 2.152 229 E HA -0.113 4.237 4.350 0.000 0.000 0.192 229 E C 0.001 176.602 176.600 0.001 0.000 0.983 229 E CA 0.739 57.129 56.400 -0.017 0.000 0.818 229 E CB 0.196 29.881 29.700 -0.024 0.000 0.758 229 E HN 0.087 nan 8.360 nan 0.000 0.467 230 D N -0.276 120.124 120.400 0.001 0.000 2.362 230 D HA -0.022 4.618 4.640 0.000 0.000 0.232 230 D C -0.103 176.225 176.300 0.047 0.000 1.329 230 D CA -0.194 53.825 54.000 0.031 0.000 0.944 230 D CB 1.118 41.943 40.800 0.041 0.000 1.471 230 D HN -0.130 nan 8.370 nan 0.000 0.533 231 V N 4.378 124.335 119.914 0.072 0.000 3.186 231 V HA -0.010 4.110 4.120 0.000 0.000 0.270 231 V C 1.630 177.895 176.094 0.284 0.000 1.149 231 V CA 1.511 63.904 62.300 0.155 0.000 1.160 231 V CB -0.357 31.553 31.823 0.145 0.000 0.758 231 V HN 0.437 nan 8.190 nan 0.000 0.516 232 R N 0.194 120.801 120.500 0.177 0.000 2.334 232 R HA 0.137 4.477 4.340 0.000 0.000 0.216 232 R C 0.733 177.125 176.300 0.152 0.000 0.905 232 R CA -0.186 56.008 56.100 0.157 0.000 1.064 232 R CB -0.071 30.293 30.300 0.106 0.000 1.046 232 R HN 0.378 nan 8.270 nan 0.000 0.508 233 N N 1.691 120.481 118.700 0.150 0.000 2.400 233 N HA -0.071 4.669 4.740 0.000 0.000 0.267 233 N C 0.440 176.030 175.510 0.135 0.000 1.208 233 N CA 0.273 53.385 53.050 0.103 0.000 0.951 233 N CB 0.633 39.157 38.487 0.060 0.000 1.227 233 N HN 0.042 nan 8.380 nan 0.000 0.488 234 N N 1.997 120.754 118.700 0.095 0.000 2.205 234 N HA -0.118 4.622 4.740 0.000 0.000 0.186 234 N C 1.109 176.595 175.510 -0.041 0.000 1.015 234 N CA 1.359 54.455 53.050 0.076 0.000 0.862 234 N CB 0.231 38.726 38.487 0.014 0.000 0.986 234 N HN 0.385 nan 8.380 nan 0.000 0.429 235 S N -1.012 114.565 115.700 -0.206 0.000 2.382 235 S HA -0.067 4.403 4.470 0.000 0.000 0.228 235 S C 1.956 176.074 174.600 -0.803 0.000 1.027 235 S CA 0.977 58.812 58.200 -0.610 0.000 0.991 235 S CB -0.205 62.463 63.200 -0.886 0.000 0.823 235 S HN 0.189 nan 8.310 nan 0.000 0.469 236 V N -0.190 119.412 119.914 -0.519 0.000 2.453 236 V HA -0.117 4.003 4.120 0.000 0.000 0.247 236 V C 1.831 177.714 176.094 -0.350 0.000 1.048 236 V CA 1.216 63.239 62.300 -0.461 0.000 1.049 236 V CB -0.768 30.875 31.823 -0.300 0.000 0.672 236 V HN 0.568 nan 8.190 nan 0.000 0.457 237 W N 0.575 121.739 121.300 -0.227 0.000 2.402 237 W HA -0.142 4.518 4.660 -0.000 0.000 0.286 237 W C 2.496 178.951 176.519 -0.106 0.000 1.221 237 W CA 1.652 58.876 57.345 -0.203 0.000 1.257 237 W CB -0.485 28.876 29.460 -0.165 0.000 1.120 237 W HN 0.305 nan 8.180 nan 0.000 0.551 238 N N 0.170 118.911 118.700 0.069 0.000 2.142 238 N HA -0.236 4.504 4.740 0.000 0.000 0.186 238 N C 1.732 177.305 175.510 0.105 0.000 1.023 238 N CA 1.677 54.769 53.050 0.070 0.000 0.852 238 N CB -0.346 38.089 38.487 -0.087 0.000 0.998 238 N HN 0.017 nan 8.380 nan 0.000 0.424 239 Q N 0.760 120.513 119.800 -0.077 0.000 2.124 239 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 239 Q C 2.099 178.247 176.000 0.246 0.000 0.977 239 Q CA 1.423 57.274 55.803 0.079 0.000 0.850 239 Q CB -0.236 28.476 28.738 -0.043 0.000 0.901 239 Q HN 0.322 nan 8.270 nan 0.000 0.429 240 R N -0.991 119.567 120.500 0.096 0.000 2.083 240 R HA -0.208 4.132 4.340 0.000 0.000 0.237 240 R C 2.343 178.816 176.300 0.289 0.000 1.137 240 R CA 1.677 57.824 56.100 0.078 0.000 0.951 240 R CB -0.480 29.710 30.300 -0.183 0.000 0.851 240 R HN 0.517 nan 8.270 nan 0.000 0.434 241 H N -0.369 118.930 119.070 0.382 0.000 2.423 241 H HA -0.168 4.388 4.556 0.000 0.000 0.297 241 H C 1.806 177.370 175.328 0.395 0.000 1.075 241 H CA 1.729 58.091 56.048 0.524 0.000 1.342 241 H CB -0.188 29.879 29.762 0.508 0.000 1.395 241 H HN 0.226 nan 8.280 nan 0.000 0.530 242 F N 1.157 121.301 119.950 0.322 0.000 2.075 242 F HA -0.195 4.332 4.527 0.000 0.000 0.297 242 F C 2.365 178.298 175.800 0.221 0.000 1.113 242 F CA 1.522 59.687 58.000 0.275 0.000 1.218 242 F CB -0.852 38.308 39.000 0.267 0.000 0.984 242 F HN -0.051 nan 8.300 nan 0.000 0.472 243 V N 1.177 121.178 119.914 0.145 0.000 2.237 243 V HA -0.330 3.790 4.120 0.000 0.000 0.245 243 V C 2.538 178.494 176.094 -0.230 0.000 1.046 243 V CA 2.339 64.647 62.300 0.014 0.000 1.007 243 V CB -0.731 31.192 31.823 0.167 0.000 0.638 243 V HN 0.395 nan 8.190 nan 0.000 0.445 244 I N 1.174 121.634 120.570 -0.184 0.000 2.127 244 I HA -0.252 3.918 4.170 0.000 0.000 0.241 244 I C 2.633 178.463 176.117 -0.479 0.000 1.075 244 I CA 2.045 63.123 61.300 -0.371 0.000 1.334 244 I CB -0.594 37.129 38.000 -0.462 0.000 1.040 244 I HN 0.499 nan 8.210 nan 0.000 0.405 245 S N 0.260 115.734 115.700 -0.378 0.000 2.474 245 S HA -0.087 4.383 4.470 0.000 0.000 0.235 245 S C 1.484 175.888 174.600 -0.327 0.000 0.997 245 S CA 0.876 58.908 58.200 -0.279 0.000 0.949 245 S CB -0.387 62.723 63.200 -0.150 0.000 0.766 245 S HN 0.440 nan 8.310 nan 0.000 0.517 246 N N 1.073 119.459 118.700 -0.523 0.000 2.236 246 N HA 0.120 4.860 4.740 0.000 0.000 0.196 246 N C 1.146 176.094 175.510 -0.935 0.000 1.114 246 N CA 1.094 53.678 53.050 -0.776 0.000 0.859 246 N CB 0.811 38.550 38.487 -1.247 0.000 0.982 246 N HN 0.820 nan 8.380 nan 0.000 0.493 247 T N -3.020 111.119 114.554 -0.691 0.000 3.257 247 T HA -0.008 4.342 4.350 0.000 0.000 0.176 247 T C 1.917 176.396 174.700 -0.370 0.000 0.892 247 T CA 0.869 62.631 62.100 -0.564 0.000 1.147 247 T CB -0.641 67.941 68.868 -0.476 0.000 1.840 247 T HN 0.004 nan 8.240 nan 0.000 0.375 248 T N -0.362 113.997 114.554 -0.326 0.000 2.904 248 T HA 0.432 4.782 4.350 0.000 0.000 0.267 248 T C 1.494 176.035 174.700 -0.264 0.000 1.059 248 T CA 1.002 62.946 62.100 -0.261 0.000 1.137 248 T CB -1.256 67.467 68.868 -0.242 0.000 0.879 248 T HN 1.715 nan 8.240 nan 0.000 0.467 249 G N 0.273 108.862 108.800 -0.352 0.000 2.757 249 G HA2 -0.149 3.811 3.960 0.000 0.000 0.638 249 G HA3 -0.149 3.811 3.960 0.000 0.000 0.638 249 G C -0.221 174.452 174.900 -0.378 0.000 1.344 249 G CA -0.144 44.782 45.100 -0.290 0.000 0.855 249 G HN 0.352 nan 8.290 nan 0.000 0.537 250 Y N 0.463 120.707 120.300 -0.093 0.000 2.467 250 Y HA 0.247 4.797 4.550 0.000 0.000 0.250 250 Y C 2.779 178.658 175.900 -0.035 0.000 1.155 250 Y CA 0.973 59.033 58.100 -0.067 0.000 1.249 250 Y CB 0.654 39.073 38.460 -0.068 0.000 1.146 250 Y HN 0.714 nan 8.280 nan 0.000 0.524 251 S N -1.148 114.600 115.700 0.080 0.000 2.474 251 S HA -0.128 4.342 4.470 0.000 0.000 0.235 251 S C 0.664 175.283 174.600 0.031 0.000 0.997 251 S CA 0.584 58.818 58.200 0.056 0.000 0.949 251 S CB -0.255 62.963 63.200 0.030 0.000 0.766 251 S HN 0.302 nan 8.310 nan 0.000 0.517 252 D N 1.811 122.211 120.400 0.000 0.000 2.359 252 D HA 0.190 4.830 4.640 0.000 0.000 0.250 252 D C 1.019 177.327 176.300 0.012 0.000 1.264 252 D CA -0.257 53.736 54.000 -0.011 0.000 0.911 252 D CB 0.439 41.209 40.800 -0.049 0.000 1.056 252 D HN 0.166 nan 8.370 nan 0.000 0.499 253 R N 2.773 123.291 120.500 0.030 0.000 2.185 253 R HA -0.217 4.123 4.340 0.000 0.000 0.247 253 R C 1.843 178.162 176.300 0.032 0.000 1.159 253 R CA 1.601 57.729 56.100 0.046 0.000 0.988 253 R CB -0.072 30.259 30.300 0.052 0.000 0.871 253 R HN 0.503 nan 8.270 nan 0.000 0.458 254 A N 0.259 123.087 122.820 0.012 0.000 1.929 254 A HA -0.069 4.251 4.320 0.000 0.000 0.216 254 A C 2.283 179.867 177.584 -0.001 0.000 1.176 254 A CA 1.113 53.152 52.037 0.004 0.000 0.628 254 A CB -0.190 18.805 19.000 -0.009 0.000 0.816 254 A HN 0.116 nan 8.150 nan 0.000 0.444 255 V N -0.306 119.598 119.914 -0.018 0.000 2.323 255 V HA -0.179 3.941 4.120 0.000 0.000 0.244 255 V C 2.446 178.555 176.094 0.025 0.000 1.041 255 V CA 1.705 63.982 62.300 -0.038 0.000 1.025 255 V CB -0.795 30.957 31.823 -0.119 0.000 0.656 255 V HN 0.552 nan 8.190 nan 0.000 0.451 256 L N 0.614 121.877 121.223 0.066 0.000 2.012 256 L HA -0.215 4.125 4.340 0.000 0.000 0.210 256 L C 2.483 179.392 176.870 0.066 0.000 1.073 256 L CA 2.427 57.338 54.840 0.118 0.000 0.748 256 L CB -0.738 41.377 42.059 0.093 0.000 0.891 256 L HN 0.495 nan 8.230 nan 0.000 0.431 257 E N -0.933 119.292 120.200 0.042 0.000 2.077 257 E HA -0.272 4.078 4.350 0.000 0.000 0.193 257 E C 2.385 179.014 176.600 0.048 0.000 0.989 257 E CA 0.773 57.191 56.400 0.031 0.000 0.800 257 E CB -0.220 29.498 29.700 0.029 0.000 0.746 257 E HN 0.346 nan 8.360 nan 0.000 0.452 258 R N 0.563 121.093 120.500 0.050 0.000 2.083 258 R HA -0.158 4.182 4.340 0.000 0.000 0.237 258 R C 1.950 178.322 176.300 0.119 0.000 1.137 258 R CA 1.556 57.691 56.100 0.059 0.000 0.951 258 R CB -0.200 30.111 30.300 0.018 0.000 0.851 258 R HN 0.242 nan 8.270 nan 0.000 0.434 259 E N 0.005 120.294 120.200 0.147 0.000 2.072 259 E HA -0.090 4.260 4.350 0.000 0.000 0.190 259 E C 2.125 178.898 176.600 0.289 0.000 0.982 259 E CA 0.906 57.472 56.400 0.277 0.000 0.803 259 E CB -0.295 29.628 29.700 0.371 0.000 0.755 259 E HN 0.133 nan 8.360 nan 0.000 0.453 260 V N 1.360 121.359 119.914 0.141 0.000 2.407 260 V HA -0.251 3.869 4.120 0.000 0.000 0.248 260 V C 2.499 178.620 176.094 0.045 0.000 1.055 260 V CA 1.751 64.081 62.300 0.050 0.000 1.049 260 V CB -0.404 31.387 31.823 -0.053 0.000 0.662 260 V HN 0.182 nan 8.190 nan 0.000 0.455 261 Q N -0.711 119.131 119.800 0.070 0.000 2.083 261 Q HA -0.201 4.139 4.340 0.000 0.000 0.198 261 Q C 2.044 178.094 176.000 0.084 0.000 0.969 261 Q CA 1.878 57.709 55.803 0.048 0.000 0.838 261 Q CB -0.568 28.201 28.738 0.052 0.000 0.900 261 Q HN 0.734 nan 8.270 nan 0.000 0.436 262 Y N 0.081 120.404 120.300 0.038 0.000 2.181 262 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 262 Y C 1.987 177.937 175.900 0.082 0.000 1.146 262 Y CA 2.183 60.313 58.100 0.050 0.000 1.164 262 Y CB -0.389 38.111 38.460 0.067 0.000 0.982 262 Y HN 0.123 nan 8.280 nan 0.000 0.515 263 T N 1.108 115.775 114.554 0.188 0.000 2.777 263 T HA -0.144 4.206 4.350 0.000 0.000 0.266 263 T C 2.018 176.624 174.700 -0.156 0.000 1.040 263 T CA 1.596 63.757 62.100 0.102 0.000 1.141 263 T CB -0.532 68.468 68.868 0.221 0.000 0.868 263 T HN 0.309 nan 8.240 nan 0.000 0.444 264 L N 0.952 122.073 121.223 -0.170 0.000 2.127 264 L HA -0.110 4.230 4.340 0.000 0.000 0.211 264 L C 2.799 179.541 176.870 -0.213 0.000 1.089 264 L CA 1.009 55.700 54.840 -0.249 0.000 0.757 264 L CB -0.482 41.459 42.059 -0.198 0.000 0.899 264 L HN 0.185 nan 8.230 nan 0.000 0.434 265 E N -0.416 119.677 120.200 -0.177 0.000 2.072 265 E HA -0.162 4.188 4.350 0.000 0.000 0.191 265 E C 2.257 178.753 176.600 -0.174 0.000 0.985 265 E CA 1.053 57.353 56.400 -0.166 0.000 0.801 265 E CB -0.171 29.429 29.700 -0.166 0.000 0.750 265 E HN 0.395 nan 8.360 nan 0.000 0.452 266 M N 0.190 119.658 119.600 -0.221 0.000 2.175 266 M HA -0.022 4.458 4.480 0.000 0.000 0.264 266 M C 2.459 178.701 176.300 -0.096 0.000 1.063 266 M CA 0.934 56.151 55.300 -0.138 0.000 1.119 266 M CB -0.794 31.782 32.600 -0.040 0.000 1.377 266 M HN 0.067 nan 8.290 nan 0.000 0.415 267 I N -0.320 120.134 120.570 -0.193 0.000 2.286 267 I HA -0.301 3.869 4.170 0.000 0.000 0.248 267 I C 2.694 178.796 176.117 -0.026 0.000 1.115 267 I CA 1.242 62.419 61.300 -0.204 0.000 1.392 267 I CB -0.480 37.216 38.000 -0.508 0.000 1.065 267 I HN 0.257 nan 8.210 nan 0.000 0.418 268 K N 0.929 121.287 120.400 -0.070 0.000 2.147 268 K HA -0.127 4.193 4.320 0.000 0.000 0.205 268 K C 1.886 178.573 176.600 0.146 0.000 1.049 268 K CA 0.991 57.282 56.287 0.008 0.000 0.936 268 K CB -0.466 31.961 32.500 -0.121 0.000 0.722 268 K HN 0.234 nan 8.250 nan 0.000 0.446 269 L N -0.091 121.168 121.223 0.060 0.000 2.131 269 L HA 0.209 4.549 4.340 0.000 0.000 0.206 269 L C 0.696 177.619 176.870 0.089 0.000 1.087 269 L CA 1.125 56.003 54.840 0.064 0.000 0.767 269 L CB 0.294 42.365 42.059 0.020 0.000 0.917 269 L HN 0.060 nan 8.230 nan 0.000 0.441 270 V N 0.757 120.732 119.914 0.102 0.000 2.558 270 V HA 0.202 4.322 4.120 0.000 0.000 0.261 270 V C -1.590 174.616 176.094 0.187 0.000 0.958 270 V CA -0.778 61.601 62.300 0.132 0.000 0.852 270 V CB 1.372 33.263 31.823 0.115 0.000 1.067 270 V HN 0.021 nan 8.190 nan 0.000 0.468 271 P HA -0.178 nan 4.420 nan 0.000 0.217 271 P C 0.533 178.131 177.300 0.496 0.000 1.148 271 P CA 1.229 64.556 63.100 0.380 0.000 0.828 271 P CB 0.299 32.212 31.700 0.354 0.000 0.783 272 H N 0.286 119.540 119.070 0.306 0.000 2.882 272 H HA 0.403 4.959 4.556 0.000 0.000 0.258 272 H C -0.627 174.906 175.328 0.342 0.000 1.579 272 H CA -0.441 55.832 56.048 0.376 0.000 1.340 272 H CB -1.094 28.804 29.762 0.225 0.000 1.645 272 H HN -0.108 nan 8.280 nan 0.000 0.541 273 N N 2.535 121.330 118.700 0.158 0.000 2.594 273 N HA 0.020 4.760 4.740 0.000 0.000 0.280 273 N C 0.515 175.816 175.510 -0.349 0.000 1.156 273 N CA -0.410 52.600 53.050 -0.067 0.000 0.831 273 N CB 0.916 39.398 38.487 -0.010 0.000 1.379 273 N HN 0.609 nan 8.380 nan 0.000 0.536 274 E N 1.202 120.958 120.200 -0.741 0.000 2.085 274 E HA -0.159 4.191 4.350 0.000 0.000 0.194 274 E C 0.765 177.100 176.600 -0.442 0.000 0.994 274 E CA 1.358 57.223 56.400 -0.891 0.000 0.801 274 E CB 0.308 29.608 29.700 -0.668 0.000 0.743 274 E HN 0.621 nan 8.360 nan 0.000 0.453 275 S N 0.377 115.839 115.700 -0.397 0.000 2.365 275 S HA -0.237 4.233 4.470 0.000 0.000 0.225 275 S C 2.044 176.107 174.600 -0.895 0.000 1.039 275 S CA 1.244 59.143 58.200 -0.501 0.000 1.033 275 S CB -0.332 62.610 63.200 -0.430 0.000 0.887 275 S HN 0.472 nan 8.310 nan 0.000 0.447 276 A N 0.473 122.649 122.820 -1.072 0.000 1.877 276 A HA -0.123 4.197 4.320 0.000 0.000 0.216 276 A C 1.876 179.042 177.584 -0.697 0.000 1.186 276 A CA 1.429 52.684 52.037 -1.304 0.000 0.620 276 A CB -1.106 17.367 19.000 -0.877 0.000 0.822 276 A HN 0.672 nan 8.150 nan 0.000 0.443 277 W N 0.377 121.436 121.300 -0.400 0.000 2.363 277 W HA -0.112 4.548 4.660 0.000 0.000 0.296 277 W C 2.088 178.551 176.519 -0.093 0.000 1.212 277 W CA 1.127 58.371 57.345 -0.167 0.000 1.260 277 W CB -0.277 29.109 29.460 -0.124 0.000 1.131 277 W HN 0.323 nan 8.180 nan 0.000 0.530 278 N N -0.906 117.797 118.700 0.005 0.000 2.188 278 N HA -0.215 4.525 4.740 0.000 0.000 0.184 278 N C 1.372 176.879 175.510 -0.005 0.000 1.018 278 N CA 1.317 54.362 53.050 -0.009 0.000 0.858 278 N CB -1.045 37.399 38.487 -0.071 0.000 0.989 278 N HN 0.222 nan 8.380 nan 0.000 0.426 279 Y N 1.266 121.456 120.300 -0.185 0.000 2.163 279 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 279 Y C 2.221 178.100 175.900 -0.035 0.000 1.136 279 Y CA 0.974 59.025 58.100 -0.082 0.000 1.147 279 Y CB -0.586 37.843 38.460 -0.051 0.000 0.987 279 Y HN -0.021 nan 8.280 nan 0.000 0.509 280 L N 1.214 122.438 121.223 0.001 0.000 1.990 280 L HA -0.232 4.108 4.340 0.000 0.000 0.213 280 L C 2.446 179.356 176.870 0.067 0.000 1.072 280 L CA 2.389 57.225 54.840 -0.007 0.000 0.755 280 L CB -0.973 41.071 42.059 -0.025 0.000 0.889 280 L HN 0.269 nan 8.230 nan 0.000 0.432 281 K N -1.107 119.400 120.400 0.179 0.000 2.097 281 K HA -0.102 4.218 4.320 0.000 0.000 0.205 281 K C 1.987 178.520 176.600 -0.112 0.000 1.050 281 K CA 1.143 57.430 56.287 -0.001 0.000 0.938 281 K CB -0.541 31.877 32.500 -0.138 0.000 0.718 281 K HN 0.520 nan 8.250 nan 0.000 0.442 282 G N 2.117 110.833 108.800 -0.140 0.000 2.446 282 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 282 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 282 G C 1.445 176.189 174.900 -0.260 0.000 1.168 282 G CA 1.173 46.154 45.100 -0.198 0.000 0.771 282 G HN 0.531 nan 8.290 nan 0.000 0.551 283 I N -2.229 118.105 120.570 -0.393 0.000 3.291 283 I HA 0.286 4.457 4.170 0.000 0.000 0.279 283 I C 1.792 177.740 176.117 -0.281 0.000 1.294 283 I CA 0.692 61.694 61.300 -0.497 0.000 1.428 283 I CB -0.023 37.491 38.000 -0.810 0.000 1.070 283 I HN 0.113 nan 8.210 nan 0.000 0.478 284 L N 0.547 121.666 121.223 -0.174 0.000 2.685 284 L HA 0.090 4.430 4.340 0.000 0.000 0.235 284 L C 2.611 179.484 176.870 0.006 0.000 1.070 284 L CA 0.305 55.099 54.840 -0.076 0.000 0.888 284 L CB -0.275 41.728 42.059 -0.092 0.000 1.203 284 L HN 0.247 nan 8.230 nan 0.000 0.499 285 Q N 0.407 120.176 119.800 -0.052 0.000 2.197 285 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 285 Q C 0.774 176.770 176.000 -0.008 0.000 0.984 285 Q CA 2.059 57.835 55.803 -0.045 0.000 0.869 285 Q CB -0.202 28.485 28.738 -0.085 0.000 0.906 285 Q HN 0.404 nan 8.270 nan 0.000 0.426 286 D N 0.514 120.912 120.400 -0.004 0.000 2.333 286 D HA -0.031 4.609 4.640 0.000 0.000 0.208 286 D C 1.763 178.085 176.300 0.037 0.000 0.984 286 D CA 0.513 54.520 54.000 0.011 0.000 0.873 286 D CB 0.112 40.915 40.800 0.005 0.000 0.935 286 D HN 0.428 nan 8.370 nan 0.000 0.521 287 R N 0.526 121.070 120.500 0.073 0.000 2.240 287 R HA 0.222 4.562 4.340 0.000 0.000 0.203 287 R C 0.865 177.215 176.300 0.084 0.000 1.011 287 R CA 0.564 56.726 56.100 0.103 0.000 1.007 287 R CB 0.009 30.430 30.300 0.201 0.000 0.911 287 R HN 0.005 nan 8.270 nan 0.000 0.468 288 G N 1.691 110.552 108.800 0.102 0.000 3.373 288 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 288 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 288 G C 0.241 175.220 174.900 0.131 0.000 1.166 288 G CA -0.544 44.594 45.100 0.062 0.000 1.063 288 G HN 0.107 nan 8.290 nan 0.000 0.481 289 L N 1.510 122.809 121.223 0.127 0.000 2.127 289 L HA -0.148 4.192 4.340 0.000 0.000 0.211 289 L C 3.045 180.026 176.870 0.185 0.000 1.089 289 L CA 2.230 57.188 54.840 0.197 0.000 0.757 289 L CB -0.406 41.690 42.059 0.061 0.000 0.899 289 L HN 0.869 nan 8.230 nan 0.000 0.434 290 S N -0.615 115.128 115.700 0.071 0.000 2.555 290 S HA -0.094 4.376 4.470 0.000 0.000 0.230 290 S C 1.773 176.353 174.600 -0.033 0.000 0.978 290 S CA 0.277 58.498 58.200 0.035 0.000 0.934 290 S CB -0.275 62.936 63.200 0.018 0.000 0.766 290 S HN 0.405 nan 8.310 nan 0.000 0.533 291 R N -0.159 120.249 120.500 -0.154 0.000 2.313 291 R HA 0.161 4.501 4.340 0.000 0.000 0.199 291 R C -0.578 175.372 176.300 -0.582 0.000 0.958 291 R CA 0.323 56.194 56.100 -0.381 0.000 1.047 291 R CB -0.068 29.925 30.300 -0.512 0.000 0.955 291 R HN 0.506 nan 8.270 nan 0.000 0.481 292 Y N 0.502 120.821 120.300 0.031 0.000 2.726 292 Y HA 0.227 4.777 4.550 0.000 0.000 0.367 292 Y C -1.512 174.405 175.900 0.028 0.000 1.038 292 Y CA -2.867 55.252 58.100 0.031 0.000 1.174 292 Y CB 0.677 39.162 38.460 0.041 0.000 1.265 292 Y HN -0.029 nan 8.280 nan 0.000 0.622 293 P HA -0.257 nan 4.420 nan 0.000 0.218 293 P C 0.759 178.105 177.300 0.077 0.000 1.154 293 P CA 1.704 64.846 63.100 0.071 0.000 0.872 293 P CB 0.598 32.321 31.700 0.039 0.000 0.790 294 N N -0.463 118.288 118.700 0.085 0.000 2.309 294 N HA -0.095 4.645 4.740 0.000 0.000 0.182 294 N C 1.825 177.364 175.510 0.048 0.000 1.018 294 N CA 0.509 53.595 53.050 0.060 0.000 0.876 294 N CB -1.035 37.485 38.487 0.056 0.000 0.972 294 N HN 0.140 nan 8.380 nan 0.000 0.434 295 L N 0.714 121.982 121.223 0.076 0.000 2.027 295 L HA -0.023 4.317 4.340 0.000 0.000 0.206 295 L C 2.004 178.882 176.870 0.012 0.000 1.074 295 L CA 1.106 55.963 54.840 0.029 0.000 0.745 295 L CB -0.878 41.217 42.059 0.061 0.000 0.898 295 L HN 0.068 nan 8.230 nan 0.000 0.433 296 L N 0.142 121.394 121.223 0.049 0.000 2.013 296 L HA -0.253 4.087 4.340 0.000 0.000 0.212 296 L C 2.266 179.145 176.870 0.015 0.000 1.073 296 L CA 1.902 56.757 54.840 0.024 0.000 0.753 296 L CB -1.249 40.834 42.059 0.039 0.000 0.890 296 L HN 0.412 nan 8.230 nan 0.000 0.432 297 N N -0.397 118.318 118.700 0.025 0.000 2.084 297 N HA -0.253 4.487 4.740 0.000 0.000 0.190 297 N C 1.845 177.358 175.510 0.005 0.000 1.030 297 N CA 1.633 54.695 53.050 0.021 0.000 0.849 297 N CB -0.320 38.181 38.487 0.024 0.000 1.012 297 N HN 0.598 nan 8.380 nan 0.000 0.423 298 Q N 0.575 120.369 119.800 -0.009 0.000 2.226 298 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 298 Q C 1.971 177.948 176.000 -0.039 0.000 0.975 298 Q CA 0.790 56.575 55.803 -0.030 0.000 0.866 298 Q CB 0.093 28.802 28.738 -0.047 0.000 0.915 298 Q HN 0.357 nan 8.270 nan 0.000 0.440 299 L N -0.404 120.796 121.223 -0.038 0.000 2.127 299 L HA -0.088 4.252 4.340 0.000 0.000 0.203 299 L C 2.183 179.056 176.870 0.006 0.000 1.080 299 L CA 0.441 55.266 54.840 -0.024 0.000 0.768 299 L CB -0.256 41.770 42.059 -0.057 0.000 0.924 299 L HN 0.275 nan 8.230 nan 0.000 0.444 300 L N -0.062 121.166 121.223 0.008 0.000 2.187 300 L HA -0.244 4.096 4.340 0.000 0.000 0.213 300 L C 1.670 178.556 176.870 0.026 0.000 1.100 300 L CA 1.060 55.915 54.840 0.025 0.000 0.765 300 L CB -0.502 41.580 42.059 0.038 0.000 0.904 300 L HN 0.295 nan 8.230 nan 0.000 0.437 301 D N -0.598 119.813 120.400 0.018 0.000 2.289 301 D HA -0.040 4.600 4.640 0.000 0.000 0.207 301 D C 2.258 178.577 176.300 0.032 0.000 0.966 301 D CA 0.666 54.678 54.000 0.020 0.000 0.868 301 D CB 0.151 40.955 40.800 0.007 0.000 0.943 301 D HN 0.231 nan 8.370 nan 0.000 0.514 302 L N 0.139 121.381 121.223 0.032 0.000 2.270 302 L HA -0.032 4.308 4.340 0.000 0.000 0.210 302 L C 2.330 179.270 176.870 0.116 0.000 1.104 302 L CA 0.475 55.355 54.840 0.067 0.000 0.804 302 L CB -0.186 41.897 42.059 0.040 0.000 0.937 302 L HN 0.022 nan 8.230 nan 0.000 0.450 303 Q N 0.396 120.239 119.800 0.072 0.000 2.118 303 Q HA -0.263 4.077 4.340 0.000 0.000 0.211 303 Q C -0.383 175.648 176.000 0.052 0.000 0.998 303 Q CA 2.478 58.312 55.803 0.052 0.000 0.872 303 Q CB -0.857 27.897 28.738 0.026 0.000 0.925 303 Q HN 0.355 nan 8.270 nan 0.000 0.414 304 P HA -0.197 nan 4.420 nan 0.000 0.214 304 P C 1.296 178.621 177.300 0.042 0.000 1.163 304 P CA 2.370 65.494 63.100 0.041 0.000 0.889 304 P CB -0.057 31.668 31.700 0.042 0.000 0.790 305 S N -2.186 113.564 115.700 0.083 0.000 2.431 305 S HA -0.030 4.440 4.470 0.000 0.000 0.210 305 S C 1.246 175.843 174.600 -0.004 0.000 1.013 305 S CA 0.228 58.447 58.200 0.031 0.000 0.920 305 S CB -1.553 61.674 63.200 0.045 0.000 0.882 305 S HN 0.137 nan 8.310 nan 0.000 0.567 306 H N 2.073 121.173 119.070 0.049 0.000 3.109 306 H HA 0.561 5.117 4.556 0.000 0.000 0.298 306 H C 0.267 175.654 175.328 0.098 0.000 1.248 306 H CA -0.009 56.089 56.048 0.084 0.000 1.204 306 H CB -0.791 29.032 29.762 0.102 0.000 1.367 306 H HN 0.287 nan 8.280 nan 0.000 0.592 307 S N 1.005 116.778 115.700 0.122 0.000 2.603 307 S HA 0.525 4.995 4.470 0.000 0.000 0.268 307 S C 0.218 174.842 174.600 0.041 0.000 1.317 307 S CA -0.068 58.167 58.200 0.059 0.000 1.012 307 S CB 0.395 63.599 63.200 0.006 0.000 0.926 307 S HN 0.634 nan 8.310 nan 0.000 0.539 308 S N 2.328 118.000 115.700 -0.046 0.000 2.611 308 S HA 0.457 4.927 4.470 0.000 0.000 0.270 308 S C -2.693 171.734 174.600 -0.287 0.000 1.131 308 S CA -0.904 57.240 58.200 -0.092 0.000 0.826 308 S CB 1.201 64.417 63.200 0.028 0.000 1.095 308 S HN 0.447 nan 8.310 nan 0.000 0.461 309 P HA -0.078 nan 4.420 nan 0.000 0.220 309 P C 1.067 178.069 177.300 -0.497 0.000 1.148 309 P CA 1.227 64.061 63.100 -0.444 0.000 0.803 309 P CB -0.304 31.145 31.700 -0.418 0.000 0.782 310 Y N -0.157 119.888 120.300 -0.426 0.000 2.224 310 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 310 Y C 2.817 178.091 175.900 -1.044 0.000 1.146 310 Y CA 0.272 57.947 58.100 -0.709 0.000 1.182 310 Y CB -0.951 36.881 38.460 -1.046 0.000 0.983 310 Y HN -0.121 nan 8.280 nan 0.000 0.524 311 L N -0.177 120.429 121.223 -1.028 0.000 2.027 311 L HA -0.203 4.137 4.340 0.000 0.000 0.206 311 L C 2.103 178.759 176.870 -0.356 0.000 1.074 311 L CA 1.082 55.384 54.840 -0.897 0.000 0.745 311 L CB -0.317 41.467 42.059 -0.459 0.000 0.898 311 L HN 0.182 nan 8.230 nan 0.000 0.433 312 I N 0.653 121.044 120.570 -0.299 0.000 2.208 312 I HA -0.276 3.894 4.170 0.000 0.000 0.245 312 I C 2.875 178.867 176.117 -0.209 0.000 1.097 312 I CA 1.565 62.730 61.300 -0.225 0.000 1.363 312 I CB -1.934 35.899 38.000 -0.278 0.000 1.051 312 I HN 0.339 nan 8.210 nan 0.000 0.413 313 A N 0.530 123.208 122.820 -0.236 0.000 1.902 313 A HA -0.240 4.080 4.320 0.000 0.000 0.217 313 A C 2.360 179.944 177.584 0.001 0.000 1.181 313 A CA 1.286 53.244 52.037 -0.131 0.000 0.623 313 A CB -1.103 17.913 19.000 0.026 0.000 0.818 313 A HN 0.376 nan 8.150 nan 0.000 0.443 314 F N 0.399 120.269 119.950 -0.133 0.000 2.134 314 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 314 F C 2.020 177.761 175.800 -0.098 0.000 1.097 314 F CA 1.651 59.623 58.000 -0.048 0.000 1.264 314 F CB -0.104 38.910 39.000 0.024 0.000 1.001 314 F HN 0.147 nan 8.300 nan 0.000 0.479 315 L N -0.728 120.572 121.223 0.128 0.000 2.012 315 L HA -0.258 4.082 4.340 0.000 0.000 0.210 315 L C 2.334 179.061 176.870 -0.239 0.000 1.073 315 L CA 1.071 55.835 54.840 -0.126 0.000 0.748 315 L CB -0.943 41.035 42.059 -0.134 0.000 0.891 315 L HN 0.000 nan 8.230 nan 0.000 0.431 316 V N -0.162 119.719 119.914 -0.054 0.000 2.324 316 V HA -0.330 3.790 4.120 0.000 0.000 0.250 316 V C 2.130 178.241 176.094 0.029 0.000 1.060 316 V CA 2.031 64.362 62.300 0.052 0.000 1.042 316 V CB -0.577 31.262 31.823 0.026 0.000 0.650 316 V HN 0.463 nan 8.190 nan 0.000 0.450 317 D N -0.242 120.139 120.400 -0.031 0.000 2.144 317 D HA -0.089 4.552 4.640 0.000 0.000 0.200 317 D C 2.091 178.342 176.300 -0.082 0.000 0.978 317 D CA 1.192 55.153 54.000 -0.065 0.000 0.833 317 D CB -0.114 40.586 40.800 -0.166 0.000 0.961 317 D HN 0.414 nan 8.370 nan 0.000 0.470 318 I N 0.034 120.532 120.570 -0.120 0.000 2.179 318 I HA -0.291 3.879 4.170 0.000 0.000 0.242 318 I C 2.205 178.288 176.117 -0.058 0.000 1.088 318 I CA 1.050 62.291 61.300 -0.098 0.000 1.357 318 I CB -0.335 37.584 38.000 -0.136 0.000 1.051 318 I HN 0.052 nan 8.210 nan 0.000 0.409 319 Y N 0.599 120.907 120.300 0.013 0.000 2.181 319 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 319 Y C 2.713 178.575 175.900 -0.064 0.000 1.146 319 Y CA 1.143 59.228 58.100 -0.025 0.000 1.164 319 Y CB -0.204 38.238 38.460 -0.030 0.000 0.982 319 Y HN 0.217 nan 8.280 nan 0.000 0.515 320 E N 0.509 120.769 120.200 0.099 0.000 2.110 320 E HA -0.265 4.085 4.350 0.000 0.000 0.193 320 E C 1.555 178.150 176.600 -0.008 0.000 0.988 320 E CA 1.425 57.834 56.400 0.016 0.000 0.804 320 E CB -0.093 29.631 29.700 0.040 0.000 0.745 320 E HN 0.370 nan 8.360 nan 0.000 0.458 321 D N -0.303 120.102 120.400 0.009 0.000 2.144 321 D HA -0.141 4.499 4.640 0.000 0.000 0.200 321 D C 1.977 178.279 176.300 0.003 0.000 0.978 321 D CA 1.103 55.106 54.000 0.006 0.000 0.833 321 D CB 0.061 40.866 40.800 0.007 0.000 0.961 321 D HN 0.208 nan 8.370 nan 0.000 0.470 322 M N -0.492 119.118 119.600 0.016 0.000 2.067 322 M HA -0.126 4.354 4.480 0.000 0.000 0.260 322 M C 2.301 178.578 176.300 -0.038 0.000 1.069 322 M CA 1.113 56.420 55.300 0.011 0.000 1.117 322 M CB -0.348 32.288 32.600 0.061 0.000 1.334 322 M HN 0.075 nan 8.290 nan 0.000 0.407 323 L N -0.353 120.801 121.223 -0.116 0.000 2.129 323 L HA -0.225 4.115 4.340 0.000 0.000 0.212 323 L C 2.316 179.115 176.870 -0.117 0.000 1.087 323 L CA 1.039 55.724 54.840 -0.259 0.000 0.757 323 L CB -0.743 40.868 42.059 -0.748 0.000 0.896 323 L HN 0.276 nan 8.230 nan 0.000 0.434 324 E N 0.444 120.620 120.200 -0.040 0.000 2.110 324 E HA -0.112 4.238 4.350 0.000 0.000 0.193 324 E C 0.838 177.460 176.600 0.035 0.000 0.988 324 E CA 0.836 57.266 56.400 0.051 0.000 0.804 324 E CB 0.041 29.766 29.700 0.042 0.000 0.745 324 E HN 0.386 nan 8.360 nan 0.000 0.458 325 N N 0.756 119.463 118.700 0.011 0.000 2.671 325 N HA 0.053 4.793 4.740 0.000 0.000 0.303 325 N C -0.682 174.831 175.510 0.005 0.000 1.351 325 N CA 0.655 53.709 53.050 0.008 0.000 0.991 325 N CB 0.471 38.958 38.487 -0.001 0.000 1.307 325 N HN 0.181 nan 8.380 nan 0.000 0.512 326 Q N -0.304 119.503 119.800 0.012 0.000 2.377 326 Q HA -0.203 4.137 4.340 0.000 0.000 0.368 326 Q C 0.868 176.868 176.000 0.000 0.000 1.284 326 Q CA 1.043 56.852 55.803 0.010 0.000 1.172 326 Q CB -2.823 25.924 28.738 0.015 0.000 1.331 326 Q HN 0.721 nan 8.270 nan 0.000 0.311 327 C N -1.326 117.969 119.300 -0.008 0.000 2.574 327 C HA 0.892 5.352 4.460 0.000 0.000 0.335 327 C C 0.835 175.820 174.990 -0.008 0.000 1.493 327 C CA -0.153 58.861 59.018 -0.007 0.000 2.217 327 C CB 0.856 28.593 27.740 -0.004 0.000 2.056 327 C HN 1.355 nan 8.230 nan 0.000 0.607 328 D N 0.689 121.085 120.400 -0.006 0.000 2.264 328 D HA 0.434 5.074 4.640 0.000 0.000 0.250 328 D C 0.208 176.499 176.300 -0.014 0.000 1.113 328 D CA -0.250 53.745 54.000 -0.008 0.000 0.871 328 D CB -0.028 40.770 40.800 -0.005 0.000 1.167 328 D HN 0.819 nan 8.370 nan 0.000 0.447 329 N N 0.824 119.514 118.700 -0.018 0.000 2.861 329 N HA -0.162 4.578 4.740 0.000 0.000 0.247 329 N C 1.170 176.657 175.510 -0.039 0.000 1.117 329 N CA 0.842 53.875 53.050 -0.027 0.000 0.703 329 N CB -1.115 37.353 38.487 -0.031 0.000 1.052 329 N HN 0.788 nan 8.380 nan 0.000 0.555 330 K N 1.081 121.463 120.400 -0.031 0.000 2.052 330 K HA -0.266 4.054 4.320 0.000 0.000 0.215 330 K C 1.685 178.256 176.600 -0.049 0.000 1.053 330 K CA 2.308 58.571 56.287 -0.040 0.000 0.934 330 K CB -0.033 32.458 32.500 -0.014 0.000 0.717 330 K HN 0.251 nan 8.250 nan 0.000 0.450 331 E N 0.870 121.050 120.200 -0.033 0.000 2.153 331 E HA -0.209 4.141 4.350 0.000 0.000 0.194 331 E C 1.471 178.035 176.600 -0.059 0.000 0.988 331 E CA 1.970 58.349 56.400 -0.035 0.000 0.811 331 E CB -0.233 29.452 29.700 -0.024 0.000 0.746 331 E HN 0.391 nan 8.360 nan 0.000 0.466 332 D N -0.970 119.390 120.400 -0.068 0.000 2.149 332 D HA -0.094 4.546 4.640 0.000 0.000 0.201 332 D C 1.737 177.949 176.300 -0.148 0.000 0.972 332 D CA 0.969 54.916 54.000 -0.090 0.000 0.835 332 D CB 0.015 40.771 40.800 -0.073 0.000 0.966 332 D HN 0.168 nan 8.370 nan 0.000 0.476 333 I N 0.653 121.128 120.570 -0.159 0.000 2.179 333 I HA -0.162 4.008 4.170 0.000 0.000 0.242 333 I C 2.377 178.329 176.117 -0.274 0.000 1.088 333 I CA 0.632 61.778 61.300 -0.257 0.000 1.357 333 I CB -1.166 36.736 38.000 -0.162 0.000 1.051 333 I HN 0.228 nan 8.210 nan 0.000 0.409 334 L N 1.615 122.738 121.223 -0.166 0.000 2.081 334 L HA -0.223 4.117 4.340 0.000 0.000 0.212 334 L C 2.079 178.878 176.870 -0.118 0.000 1.080 334 L CA 1.937 56.706 54.840 -0.119 0.000 0.754 334 L CB -0.940 41.086 42.059 -0.054 0.000 0.893 334 L HN 0.256 nan 8.230 nan 0.000 0.433 335 N N -0.254 118.371 118.700 -0.126 0.000 2.270 335 N HA -0.147 4.593 4.740 0.000 0.000 0.181 335 N C 1.703 177.123 175.510 -0.149 0.000 1.016 335 N CA 1.175 54.159 53.050 -0.110 0.000 0.870 335 N CB -0.065 38.368 38.487 -0.089 0.000 0.979 335 N HN 0.518 nan 8.380 nan 0.000 0.431 336 K N 0.952 121.196 120.400 -0.260 0.000 2.097 336 K HA 0.016 4.336 4.320 0.000 0.000 0.205 336 K C 2.115 178.564 176.600 -0.251 0.000 1.050 336 K CA 1.098 57.175 56.287 -0.349 0.000 0.938 336 K CB -0.014 32.031 32.500 -0.757 0.000 0.718 336 K HN 0.081 nan 8.250 nan 0.000 0.442 337 A N 1.505 124.188 122.820 -0.229 0.000 1.855 337 A HA -0.101 4.219 4.320 0.000 0.000 0.215 337 A C 2.135 179.712 177.584 -0.011 0.000 1.191 337 A CA 1.124 53.160 52.037 -0.001 0.000 0.613 337 A CB -0.688 18.329 19.000 0.029 0.000 0.829 337 A HN 0.133 nan 8.150 nan 0.000 0.442 338 L N -0.566 120.634 121.223 -0.039 0.000 2.079 338 L HA -0.205 4.135 4.340 0.000 0.000 0.210 338 L C 3.136 179.986 176.870 -0.034 0.000 1.081 338 L CA 1.702 56.526 54.840 -0.027 0.000 0.752 338 L CB -0.961 41.080 42.059 -0.030 0.000 0.896 338 L HN 0.629 nan 8.230 nan 0.000 0.433 339 E N 0.660 120.832 120.200 -0.048 0.000 2.110 339 E HA -0.177 4.173 4.350 0.000 0.000 0.193 339 E C 2.055 178.625 176.600 -0.050 0.000 0.988 339 E CA 1.441 57.814 56.400 -0.046 0.000 0.804 339 E CB -0.745 28.924 29.700 -0.051 0.000 0.745 339 E HN 0.531 nan 8.360 nan 0.000 0.458 340 L N -0.446 120.749 121.223 -0.046 0.000 2.109 340 L HA -0.110 4.230 4.340 0.000 0.000 0.207 340 L C 2.848 179.623 176.870 -0.158 0.000 1.086 340 L CA 0.955 55.746 54.840 -0.082 0.000 0.760 340 L CB -0.342 41.698 42.059 -0.032 0.000 0.910 340 L HN 0.439 nan 8.230 nan 0.000 0.437 341 C N 0.017 119.251 119.300 -0.111 0.000 2.413 341 C HA -0.191 4.269 4.460 0.000 0.000 0.276 341 C C 2.795 177.739 174.990 -0.077 0.000 1.236 341 C CA 1.173 60.129 59.018 -0.102 0.000 1.735 341 C CB -0.560 27.195 27.740 0.025 0.000 2.031 341 C HN 0.514 nan 8.230 nan 0.000 0.474 342 E N 0.914 121.088 120.200 -0.044 0.000 2.106 342 E HA -0.097 4.253 4.350 0.000 0.000 0.192 342 E C 1.791 178.359 176.600 -0.053 0.000 0.984 342 E CA 1.183 57.569 56.400 -0.023 0.000 0.806 342 E CB -0.393 29.297 29.700 -0.017 0.000 0.750 342 E HN 0.630 nan 8.360 nan 0.000 0.458 343 I N -0.043 120.472 120.570 -0.092 0.000 2.394 343 I HA -0.240 3.930 4.170 0.000 0.000 0.251 343 I C 2.165 178.193 176.117 -0.148 0.000 1.136 343 I CA 0.677 61.915 61.300 -0.104 0.000 1.425 343 I CB -0.188 37.747 38.000 -0.109 0.000 1.079 343 I HN 0.148 nan 8.210 nan 0.000 0.425 344 L N 0.399 121.467 121.223 -0.258 0.000 2.044 344 L HA -0.152 4.188 4.340 0.000 0.000 0.205 344 L C 2.868 179.658 176.870 -0.134 0.000 1.075 344 L CA 1.316 55.919 54.840 -0.395 0.000 0.747 344 L CB -0.600 40.821 42.059 -1.065 0.000 0.903 344 L HN 0.216 nan 8.230 nan 0.000 0.435 345 A N -0.093 122.723 122.820 -0.007 0.000 1.858 345 A HA -0.209 4.111 4.320 0.000 0.000 0.216 345 A C 2.486 180.113 177.584 0.071 0.000 1.190 345 A CA 2.032 54.153 52.037 0.140 0.000 0.617 345 A CB -0.511 18.581 19.000 0.153 0.000 0.827 345 A HN 0.213 nan 8.150 nan 0.000 0.443 346 K N -0.786 119.628 120.400 0.023 0.000 2.155 346 K HA -0.050 4.270 4.320 0.000 0.000 0.203 346 K C 1.742 178.341 176.600 -0.002 0.000 1.052 346 K CA 1.701 57.995 56.287 0.011 0.000 0.948 346 K CB -0.272 32.226 32.500 -0.003 0.000 0.728 346 K HN 0.973 nan 8.250 nan 0.000 0.448 347 E N -2.648 117.539 120.200 -0.022 0.000 2.640 347 E HA 0.141 4.491 4.350 0.000 0.000 0.197 347 E C 1.453 178.027 176.600 -0.044 0.000 0.925 347 E CA -0.325 56.058 56.400 -0.029 0.000 1.604 347 E CB 0.164 29.843 29.700 -0.034 0.000 1.769 347 E HN -0.061 nan 8.360 nan 0.000 0.965 348 K N 0.749 121.104 120.400 -0.075 0.000 2.211 348 K HA 0.079 4.399 4.320 0.000 0.000 0.201 348 K C 0.105 176.658 176.600 -0.078 0.000 1.052 348 K CA 0.978 57.204 56.287 -0.101 0.000 0.973 348 K CB 0.309 32.712 32.500 -0.162 0.000 0.766 348 K HN 0.104 nan 8.250 nan 0.000 0.466 349 D N 0.132 120.516 120.400 -0.026 0.000 3.060 349 D HA 0.021 4.661 4.640 0.000 0.000 0.326 349 D C 0.700 177.105 176.300 0.176 0.000 1.253 349 D CA 0.078 54.130 54.000 0.087 0.000 0.737 349 D CB 0.251 41.161 40.800 0.183 0.000 1.260 349 D HN 0.048 nan 8.370 nan 0.000 0.542 350 T N -1.568 113.046 114.554 0.100 0.000 2.803 350 T HA -0.207 4.143 4.350 0.000 0.000 0.269 350 T C 2.073 176.841 174.700 0.114 0.000 1.052 350 T CA 0.697 62.860 62.100 0.105 0.000 1.136 350 T CB -0.289 68.612 68.868 0.055 0.000 0.864 350 T HN 0.420 nan 8.240 nan 0.000 0.467 351 I N 0.370 120.999 120.570 0.099 0.000 2.530 351 I HA -0.057 4.113 4.170 0.000 0.000 0.257 351 I C 2.212 178.379 176.117 0.083 0.000 1.179 351 I CA 1.118 62.462 61.300 0.074 0.000 1.440 351 I CB -0.016 38.018 38.000 0.057 0.000 1.087 351 I HN 0.138 nan 8.210 nan 0.000 0.440 352 R N 0.376 120.963 120.500 0.146 0.000 2.552 352 R HA 0.065 4.405 4.340 0.000 0.000 0.314 352 R C 1.772 178.198 176.300 0.209 0.000 1.041 352 R CA -0.120 56.050 56.100 0.117 0.000 1.076 352 R CB 0.211 30.534 30.300 0.038 0.000 1.290 352 R HN 0.398 nan 8.270 nan 0.000 0.563 353 K N 0.726 121.257 120.400 0.218 0.000 2.059 353 K HA -0.235 4.085 4.320 0.000 0.000 0.212 353 K C 0.971 177.678 176.600 0.178 0.000 1.050 353 K CA 1.706 58.126 56.287 0.221 0.000 0.927 353 K CB -0.122 32.461 32.500 0.137 0.000 0.714 353 K HN 0.214 nan 8.250 nan 0.000 0.447 354 E N -0.192 120.079 120.200 0.119 0.000 2.150 354 E HA -0.196 4.154 4.350 0.000 0.000 0.193 354 E C 1.964 178.631 176.600 0.112 0.000 0.985 354 E CA 1.100 57.557 56.400 0.094 0.000 0.814 354 E CB -0.233 29.499 29.700 0.053 0.000 0.752 354 E HN 0.425 nan 8.360 nan 0.000 0.466 355 Y N -0.071 120.198 120.300 -0.050 0.000 2.184 355 Y HA -0.198 4.353 4.550 0.000 0.000 0.290 355 Y C 1.629 177.496 175.900 -0.055 0.000 1.129 355 Y CA 1.427 59.451 58.100 -0.126 0.000 1.144 355 Y CB -0.539 37.696 38.460 -0.376 0.000 0.995 355 Y HN 0.032 nan 8.280 nan 0.000 0.513 356 W N 0.799 122.095 121.300 -0.007 0.000 2.363 356 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 356 W C 2.432 178.886 176.519 -0.109 0.000 1.212 356 W CA 0.978 58.252 57.345 -0.118 0.000 1.260 356 W CB -0.126 29.338 29.460 0.007 0.000 1.131 356 W HN -0.131 nan 8.180 nan 0.000 0.530 357 R N -0.546 120.056 120.500 0.169 0.000 2.115 357 R HA -0.180 4.160 4.340 0.000 0.000 0.230 357 R C 1.969 178.304 176.300 0.058 0.000 1.111 357 R CA 1.475 57.636 56.100 0.102 0.000 0.976 357 R CB -1.249 29.111 30.300 0.099 0.000 0.870 357 R HN 0.392 nan 8.270 nan 0.000 0.445 358 Y N 1.393 121.637 120.300 -0.092 0.000 2.242 358 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 358 Y C 2.035 177.840 175.900 -0.158 0.000 1.137 358 Y CA 1.023 59.050 58.100 -0.122 0.000 1.181 358 Y CB -0.166 38.209 38.460 -0.142 0.000 0.989 358 Y HN -0.174 nan 8.280 nan 0.000 0.527 359 I N 0.811 121.113 120.570 -0.447 0.000 2.226 359 I HA -0.200 3.970 4.170 0.000 0.000 0.245 359 I C 2.669 178.646 176.117 -0.233 0.000 1.100 359 I CA 1.555 62.576 61.300 -0.464 0.000 1.374 359 I CB -1.927 35.905 38.000 -0.280 0.000 1.057 359 I HN 0.447 nan 8.210 nan 0.000 0.413 360 G N 0.919 109.662 108.800 -0.096 0.000 2.459 360 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 360 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 360 G C 1.849 176.705 174.900 -0.074 0.000 1.183 360 G CA 0.474 45.547 45.100 -0.043 0.000 0.776 360 G HN 0.314 nan 8.290 nan 0.000 0.552 361 R N 0.377 120.821 120.500 -0.093 0.000 2.105 361 R HA -0.070 4.270 4.340 0.000 0.000 0.239 361 R C 2.978 179.203 176.300 -0.125 0.000 1.135 361 R CA 1.472 57.523 56.100 -0.083 0.000 0.967 361 R CB -0.420 29.848 30.300 -0.054 0.000 0.861 361 R HN 0.341 nan 8.270 nan 0.000 0.442 362 S N 1.230 116.790 115.700 -0.233 0.000 2.368 362 S HA -0.074 4.396 4.470 0.000 0.000 0.225 362 S C 2.009 176.532 174.600 -0.128 0.000 1.030 362 S CA 0.981 59.039 58.200 -0.237 0.000 0.999 362 S CB -0.148 62.807 63.200 -0.408 0.000 0.844 362 S HN 0.218 nan 8.310 nan 0.000 0.459 363 L N 1.312 122.495 121.223 -0.067 0.000 2.056 363 L HA -0.132 4.208 4.340 0.000 0.000 0.207 363 L C 2.908 179.820 176.870 0.071 0.000 1.078 363 L CA 1.034 55.916 54.840 0.070 0.000 0.749 363 L CB -0.571 41.534 42.059 0.076 0.000 0.901 363 L HN 0.302 nan 8.230 nan 0.000 0.433 364 Q N 0.188 119.991 119.800 0.005 0.000 1.985 364 Q HA -0.218 4.122 4.340 0.000 0.000 0.207 364 Q C 2.347 178.331 176.000 -0.027 0.000 0.996 364 Q CA 2.234 58.035 55.803 -0.002 0.000 0.851 364 Q CB -0.505 28.222 28.738 -0.018 0.000 0.921 364 Q HN 0.606 nan 8.270 nan 0.000 0.418 365 S N -0.134 115.532 115.700 -0.056 0.000 2.595 365 S HA -0.053 4.417 4.470 0.000 0.000 0.235 365 S C 1.523 176.050 174.600 -0.122 0.000 0.974 365 S CA 0.993 59.150 58.200 -0.071 0.000 0.942 365 S CB 0.068 63.230 63.200 -0.064 0.000 0.766 365 S HN 0.239 nan 8.310 nan 0.000 0.536 366 K N 0.332 120.614 120.400 -0.197 0.000 2.399 366 K HA 0.167 4.487 4.320 0.000 0.000 0.196 366 K C -0.459 175.794 176.600 -0.578 0.000 1.103 366 K CA 0.084 56.130 56.287 -0.402 0.000 0.986 366 K CB 0.391 32.569 32.500 -0.537 0.000 0.952 366 K HN 0.532 nan 8.250 nan 0.000 0.541 367 H N -0.328 118.727 119.070 -0.026 0.000 2.379 367 H HA 0.376 4.932 4.556 0.000 0.000 0.229 367 H C -1.251 174.063 175.328 -0.023 0.000 1.423 367 H CA -0.497 55.538 56.048 -0.022 0.000 1.375 367 H CB 1.273 31.023 29.762 -0.021 0.000 1.592 367 H HN -0.082 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.724 115.700 0.040 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.213 58.200 0.022 0.000 1.107 368 S CB 0.000 63.204 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517