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 3e30_1_A 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 SKHSRESDIP ASV 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 0.000 175.810 175.800 0.016 0.000 0.967 55 F CA 0.000 58.009 58.000 0.014 0.000 1.383 55 F CB 0.000 39.008 39.000 0.014 0.000 1.145 56 L N 1.971 123.337 121.223 0.238 0.000 2.297 56 L HA 0.468 4.808 4.340 0.001 0.000 0.277 56 L C 0.140 177.115 176.870 0.175 0.000 1.040 56 L CA -0.344 54.583 54.840 0.145 0.000 0.867 56 L CB 0.675 42.788 42.059 0.090 0.000 1.244 56 L HN 0.194 nan 8.230 nan 0.000 0.433 57 S N 3.757 119.531 115.700 0.123 0.000 2.563 57 S HA 0.002 4.472 4.470 0.001 0.000 0.284 57 S C 1.343 175.985 174.600 0.070 0.000 1.331 57 S CA -0.303 57.947 58.200 0.085 0.000 1.047 57 S CB 0.386 63.612 63.200 0.043 0.000 0.859 57 S HN 0.733 nan 8.310 nan 0.000 0.514 58 L N 2.457 123.649 121.223 -0.052 0.000 2.362 58 L HA 0.006 4.347 4.340 0.001 0.000 0.219 58 L C 0.547 177.194 176.870 -0.373 0.000 1.134 58 L CA 1.835 56.480 54.840 -0.325 0.000 0.807 58 L CB -0.784 41.138 42.059 -0.229 0.000 0.927 58 L HN 0.745 nan 8.230 nan 0.000 0.447 59 D N -1.108 119.200 120.400 -0.152 0.000 2.469 59 D HA 0.023 4.663 4.640 0.001 0.000 0.213 59 D C 0.823 177.103 176.300 -0.033 0.000 1.135 59 D CA 0.058 53.998 54.000 -0.101 0.000 0.834 59 D CB 0.698 41.462 40.800 -0.060 0.000 1.009 59 D HN 0.092 nan 8.370 nan 0.000 0.507 60 S N 2.437 118.141 115.700 0.008 0.000 2.558 60 S HA 0.019 4.490 4.470 0.001 0.000 0.291 60 S C -1.092 173.546 174.600 0.063 0.000 1.306 60 S CA -0.831 57.397 58.200 0.047 0.000 1.056 60 S CB 1.194 64.444 63.200 0.082 0.000 0.836 60 S HN -0.050 nan 8.310 nan 0.000 0.504 61 P HA -0.017 nan 4.420 nan 0.000 0.223 61 P C 0.854 178.188 177.300 0.058 0.000 1.151 61 P CA 1.034 64.160 63.100 0.043 0.000 0.787 61 P CB -0.431 31.283 31.700 0.024 0.000 0.788 62 T N -5.171 109.419 114.554 0.058 0.000 3.223 62 T HA 0.094 4.444 4.350 0.001 0.000 0.259 62 T C 0.259 174.991 174.700 0.053 0.000 1.015 62 T CA -0.771 61.353 62.100 0.041 0.000 0.908 62 T CB -1.202 67.672 68.868 0.011 0.000 1.054 62 T HN -0.053 nan 8.240 nan 0.000 0.567 63 Y N 1.706 121.988 120.300 -0.030 0.000 2.480 63 Y HA 0.456 5.007 4.550 0.001 0.000 0.338 63 Y C -0.554 175.311 175.900 -0.058 0.000 1.220 63 Y CA -0.425 57.646 58.100 -0.047 0.000 1.430 63 Y CB 0.608 39.048 38.460 -0.034 0.000 1.311 63 Y HN 0.064 nan 8.280 nan 0.000 0.575 64 V N 7.184 126.621 119.914 -0.795 0.000 2.709 64 V HA 0.267 4.388 4.120 0.001 0.000 0.308 64 V C -0.300 175.327 176.094 -0.779 0.000 1.062 64 V CA -1.320 60.648 62.300 -0.553 0.000 0.901 64 V CB 1.802 33.415 31.823 -0.350 0.000 1.003 64 V HN 0.725 nan 8.190 nan 0.000 0.425 65 L N 2.886 123.898 121.223 -0.353 0.000 2.499 65 L HA 0.084 4.425 4.340 0.001 0.000 0.281 65 L C 1.068 177.731 176.870 -0.344 0.000 1.234 65 L CA 0.219 54.934 54.840 -0.209 0.000 0.839 65 L CB 0.058 42.111 42.059 -0.011 0.000 1.104 65 L HN 0.686 nan 8.230 nan 0.000 0.500 66 Y N 1.031 121.077 120.300 -0.422 0.000 2.274 66 Y HA -0.199 4.351 4.550 0.001 0.000 0.290 66 Y C 2.443 177.988 175.900 -0.592 0.000 1.145 66 Y CA 1.468 59.118 58.100 -0.750 0.000 1.203 66 Y CB -0.299 37.347 38.460 -1.355 0.000 0.984 66 Y HN 0.536 nan 8.280 nan 0.000 0.533 67 R N -0.237 120.201 120.500 -0.105 0.000 2.328 67 R HA -0.075 4.266 4.340 0.001 0.000 0.207 67 R C 0.057 176.377 176.300 0.034 0.000 1.056 67 R CA 1.600 57.765 56.100 0.108 0.000 1.016 67 R CB -0.235 30.197 30.300 0.220 0.000 0.872 67 R HN 0.173 nan 8.270 nan 0.000 0.471 68 D N 0.626 120.992 120.400 -0.056 0.000 2.395 68 D HA 0.099 4.740 4.640 0.001 0.000 0.213 68 D C -0.284 175.972 176.300 -0.073 0.000 1.110 68 D CA 0.025 53.995 54.000 -0.051 0.000 0.835 68 D CB 0.436 41.197 40.800 -0.065 0.000 0.965 68 D HN 0.202 nan 8.370 nan 0.000 0.505 69 R N 0.502 120.949 120.500 -0.088 0.000 2.265 69 R HA 0.552 4.893 4.340 0.001 0.000 0.319 69 R C 0.971 177.306 176.300 0.058 0.000 1.006 69 R CA -0.335 55.738 56.100 -0.046 0.000 0.880 69 R CB 1.694 31.946 30.300 -0.080 0.000 1.077 69 R HN -0.133 nan 8.270 nan 0.000 0.454 70 A N 3.400 126.238 122.820 0.030 0.000 1.883 70 A HA -0.205 4.115 4.320 0.001 0.000 0.217 70 A C 1.719 179.324 177.584 0.035 0.000 1.186 70 A CA 1.615 53.671 52.037 0.032 0.000 0.624 70 A CB -0.300 18.704 19.000 0.006 0.000 0.822 70 A HN 0.854 nan 8.150 nan 0.000 0.444 71 E N -1.469 118.735 120.200 0.006 0.000 2.515 71 E HA -0.178 4.173 4.350 0.001 0.000 0.201 71 E C 0.540 177.012 176.600 -0.214 0.000 1.071 71 E CA 0.572 56.909 56.400 -0.105 0.000 0.880 71 E CB -0.406 29.196 29.700 -0.162 0.000 0.828 71 E HN 0.849 nan 8.360 nan 0.000 0.540 72 W N -0.309 120.979 121.300 -0.020 0.000 2.862 72 W HA 0.528 5.188 4.660 0.001 0.000 0.376 72 W C 1.910 178.479 176.519 0.082 0.000 1.028 72 W CA 0.092 57.453 57.345 0.028 0.000 1.757 72 W CB 0.612 30.049 29.460 -0.039 0.000 1.128 72 W HN 0.136 nan 8.180 nan 0.000 0.566 73 A N 0.838 123.778 122.820 0.200 0.000 2.019 73 A HA -0.234 4.086 4.320 0.001 0.000 0.219 73 A C 1.903 179.570 177.584 0.139 0.000 1.164 73 A CA 2.164 54.296 52.037 0.158 0.000 0.644 73 A CB -0.545 18.507 19.000 0.087 0.000 0.805 73 A HN 0.402 nan 8.150 nan 0.000 0.449 74 D N -0.594 119.870 120.400 0.108 0.000 2.277 74 D HA -0.043 4.598 4.640 0.001 0.000 0.208 74 D C 0.578 176.942 176.300 0.107 0.000 0.962 74 D CA 0.329 54.374 54.000 0.076 0.000 0.865 74 D CB -0.232 40.583 40.800 0.024 0.000 0.939 74 D HN 0.289 nan 8.370 nan 0.000 0.510 75 I N 2.300 122.989 120.570 0.199 0.000 2.395 75 I HA 0.116 4.287 4.170 0.001 0.000 0.289 75 I C 0.172 176.378 176.117 0.148 0.000 1.023 75 I CA -0.527 60.900 61.300 0.211 0.000 1.350 75 I CB 1.156 39.404 38.000 0.415 0.000 1.409 75 I HN -0.175 nan 8.210 nan 0.000 0.507 76 D N 8.346 128.766 120.400 0.033 0.000 2.312 76 D HA 0.276 4.917 4.640 0.001 0.000 0.252 76 D C -2.114 174.064 176.300 -0.202 0.000 1.150 76 D CA -0.938 53.029 54.000 -0.055 0.000 0.870 76 D CB 1.286 42.060 40.800 -0.042 0.000 1.153 76 D HN 0.212 nan 8.370 nan 0.000 0.457 77 P HA 0.082 nan 4.420 nan 0.000 0.272 77 P C -0.519 176.601 177.300 -0.300 0.000 1.230 77 P CA -0.437 62.299 63.100 -0.606 0.000 0.788 77 P CB 0.800 32.052 31.700 -0.747 0.000 0.949 78 V N 3.627 123.385 119.914 -0.260 0.000 2.325 78 V HA 0.281 4.402 4.120 0.001 0.000 0.280 78 V C -2.235 173.795 176.094 -0.108 0.000 1.016 78 V CA -1.905 60.304 62.300 -0.152 0.000 0.818 78 V CB 1.171 32.911 31.823 -0.138 0.000 1.019 78 V HN 0.515 nan 8.190 nan 0.000 0.434 79 P HA 0.090 nan 4.420 nan 0.000 0.269 79 P C -0.320 176.973 177.300 -0.012 0.000 1.209 79 P CA -0.102 62.979 63.100 -0.032 0.000 0.776 79 P CB 0.518 32.207 31.700 -0.018 0.000 0.876 80 Q N 2.241 122.049 119.800 0.013 0.000 2.337 80 Q HA 0.027 4.368 4.340 0.001 0.000 0.270 80 Q C -0.079 175.939 176.000 0.030 0.000 1.002 80 Q CA -0.076 55.744 55.803 0.028 0.000 0.888 80 Q CB 0.088 28.861 28.738 0.058 0.000 1.222 80 Q HN 0.213 nan 8.270 nan 0.000 0.400 81 N N 3.500 122.213 118.700 0.021 0.000 2.719 81 N HA 0.066 4.807 4.740 0.001 0.000 0.243 81 N C -1.017 174.508 175.510 0.025 0.000 1.104 81 N CA -0.127 52.934 53.050 0.017 0.000 0.981 81 N CB 0.668 39.159 38.487 0.007 0.000 1.290 81 N HN 0.529 nan 8.380 nan 0.000 0.513 82 D N 1.826 122.245 120.400 0.031 0.000 2.339 82 D HA 0.229 4.870 4.640 0.001 0.000 0.217 82 D C 0.888 177.198 176.300 0.017 0.000 1.050 82 D CA 0.730 54.747 54.000 0.029 0.000 0.856 82 D CB 0.038 40.860 40.800 0.037 0.000 0.922 82 D HN 0.715 nan 8.370 nan 0.000 0.518 83 G N 1.142 109.950 108.800 0.014 0.000 2.685 83 G HA2 -0.185 3.776 3.960 0.001 0.000 0.387 83 G HA3 -0.185 3.776 3.960 0.001 0.000 0.387 83 G C -1.642 173.262 174.900 0.006 0.000 1.324 83 G CA -0.240 44.865 45.100 0.008 0.000 0.878 83 G HN 0.013 nan 8.290 nan 0.000 0.527 84 P HA 0.139 nan 4.420 nan 0.000 0.220 84 P C 0.756 178.057 177.300 0.000 0.000 1.152 84 P CA 1.699 64.800 63.100 0.002 0.000 0.812 84 P CB 0.103 31.804 31.700 0.001 0.000 0.792 85 S N -0.331 115.368 115.700 -0.001 0.000 2.524 85 S HA 0.542 5.013 4.470 0.001 0.000 0.227 85 S C -2.791 171.805 174.600 -0.006 0.000 1.304 85 S CA -1.267 56.931 58.200 -0.004 0.000 1.185 85 S CB 0.642 63.839 63.200 -0.005 0.000 1.104 85 S HN -0.123 nan 8.310 nan 0.000 0.475 86 P HA 0.427 nan 4.420 nan 0.000 0.270 86 P C -0.242 177.048 177.300 -0.016 0.000 1.223 86 P CA -0.588 62.506 63.100 -0.010 0.000 0.785 86 P CB 0.596 32.287 31.700 -0.015 0.000 0.923 87 V N -1.607 118.297 119.914 -0.016 0.000 3.046 87 V HA 0.495 4.615 4.120 0.001 0.000 0.316 87 V C 0.551 176.627 176.094 -0.030 0.000 1.104 87 V CA -0.893 61.394 62.300 -0.021 0.000 1.006 87 V CB 1.378 33.192 31.823 -0.014 0.000 1.058 87 V HN 0.648 nan 8.190 nan 0.000 0.440 88 V N -1.478 118.414 119.914 -0.037 0.000 5.176 88 V HA -0.249 3.872 4.120 0.001 0.000 0.252 88 V C 0.305 176.354 176.094 -0.074 0.000 0.665 88 V CA 1.719 63.989 62.300 -0.050 0.000 0.654 88 V CB -2.420 29.383 31.823 -0.034 0.000 0.440 88 V HN 1.521 nan 8.190 nan 0.000 0.806 89 Q N 0.736 120.483 119.800 -0.089 0.000 2.288 89 Q HA 0.635 4.976 4.340 0.001 0.000 0.258 89 Q C -0.106 175.755 176.000 -0.233 0.000 0.957 89 Q CA -0.724 55.000 55.803 -0.131 0.000 0.919 89 Q CB 1.092 29.771 28.738 -0.097 0.000 1.185 89 Q HN 0.847 nan 8.270 nan 0.000 0.408 90 I N 4.714 125.036 120.570 -0.413 0.000 2.331 90 I HA 0.166 4.336 4.170 0.001 0.000 0.292 90 I C -0.047 175.573 176.117 -0.829 0.000 0.998 90 I CA -0.850 60.082 61.300 -0.612 0.000 1.267 90 I CB 1.262 38.824 38.000 -0.730 0.000 1.386 90 I HN 0.597 nan 8.210 nan 0.000 0.476 91 I N 7.616 127.891 120.570 -0.492 0.000 2.278 91 I HA 0.078 4.249 4.170 0.001 0.000 0.300 91 I C 0.078 175.998 176.117 -0.329 0.000 1.174 91 I CA -0.202 60.889 61.300 -0.349 0.000 1.347 91 I CB -1.622 36.272 38.000 -0.177 0.000 1.473 91 I HN 0.392 nan 8.210 nan 0.000 0.595 92 Y N 3.000 123.212 120.300 -0.148 0.000 2.578 92 Y HA 0.058 4.608 4.550 0.001 0.000 0.339 92 Y C 1.683 177.548 175.900 -0.060 0.000 1.231 92 Y CA -0.158 57.825 58.100 -0.195 0.000 1.461 92 Y CB 0.404 38.781 38.460 -0.139 0.000 1.323 92 Y HN 0.595 nan 8.280 nan 0.000 0.590 93 S N 0.942 116.725 115.700 0.139 0.000 2.608 93 S HA 0.054 4.524 4.470 0.001 0.000 0.261 93 S C 0.959 175.680 174.600 0.201 0.000 1.314 93 S CA -0.737 57.548 58.200 0.141 0.000 0.992 93 S CB 1.001 64.277 63.200 0.126 0.000 0.935 93 S HN 0.742 nan 8.310 nan 0.000 0.564 94 E N 1.235 121.529 120.200 0.157 0.000 2.038 94 E HA -0.151 4.199 4.350 0.001 0.000 0.195 94 E C 1.990 178.706 176.600 0.194 0.000 1.000 94 E CA 1.429 57.925 56.400 0.160 0.000 0.803 94 E CB -0.415 29.360 29.700 0.125 0.000 0.750 94 E HN 0.681 nan 8.360 nan 0.000 0.448 95 K N -0.118 120.398 120.400 0.193 0.000 2.044 95 K HA -0.179 4.142 4.320 0.001 0.000 0.210 95 K C 2.115 178.842 176.600 0.212 0.000 1.049 95 K CA 1.458 57.867 56.287 0.203 0.000 0.927 95 K CB -0.357 32.220 32.500 0.128 0.000 0.713 95 K HN 0.054 nan 8.250 nan 0.000 0.443 96 F N 1.474 121.481 119.950 0.094 0.000 2.051 96 F HA -0.210 4.318 4.527 0.001 0.000 0.296 96 F C 2.664 178.504 175.800 0.068 0.000 1.122 96 F CA 1.425 59.481 58.000 0.094 0.000 1.201 96 F CB -0.058 38.991 39.000 0.083 0.000 0.978 96 F HN -0.120 nan 8.300 nan 0.000 0.472 97 R N 0.275 121.002 120.500 0.379 0.000 2.105 97 R HA -0.240 4.101 4.340 0.001 0.000 0.239 97 R C 1.936 178.313 176.300 0.129 0.000 1.135 97 R CA 2.182 58.399 56.100 0.195 0.000 0.967 97 R CB -0.720 29.699 30.300 0.197 0.000 0.861 97 R HN 0.488 nan 8.270 nan 0.000 0.442 98 D N -0.762 119.727 120.400 0.147 0.000 2.117 98 D HA -0.125 4.516 4.640 0.001 0.000 0.198 98 D C 1.821 178.167 176.300 0.076 0.000 0.982 98 D CA 1.229 55.323 54.000 0.155 0.000 0.828 98 D CB 0.160 41.070 40.800 0.184 0.000 0.967 98 D HN 0.060 nan 8.370 nan 0.000 0.464 99 V N -0.231 119.652 119.914 -0.052 0.000 2.343 99 V HA -0.233 3.888 4.120 0.001 0.000 0.247 99 V C 1.860 177.711 176.094 -0.406 0.000 1.051 99 V CA 1.571 63.657 62.300 -0.357 0.000 1.036 99 V CB -0.708 30.882 31.823 -0.389 0.000 0.654 99 V HN 0.340 nan 8.190 nan 0.000 0.451 100 Y N 0.002 120.137 120.300 -0.276 0.000 2.395 100 Y HA -0.103 4.448 4.550 0.001 0.000 0.293 100 Y C 2.376 178.216 175.900 -0.101 0.000 1.123 100 Y CA 1.201 59.177 58.100 -0.207 0.000 1.227 100 Y CB -0.155 38.122 38.460 -0.306 0.000 1.012 100 Y HN 0.296 nan 8.280 nan 0.000 0.552 101 D N -1.122 119.278 120.400 0.001 0.000 2.144 101 D HA -0.185 4.456 4.640 0.001 0.000 0.200 101 D C 1.564 177.724 176.300 -0.234 0.000 0.978 101 D CA 1.486 55.426 54.000 -0.100 0.000 0.833 101 D CB -0.311 40.417 40.800 -0.119 0.000 0.961 101 D HN 0.364 nan 8.370 nan 0.000 0.470 102 Y N -0.799 119.354 120.300 -0.246 0.000 2.365 102 Y HA -0.016 4.534 4.550 0.001 0.000 0.293 102 Y C 1.987 177.704 175.900 -0.305 0.000 1.119 102 Y CA 0.195 58.091 58.100 -0.340 0.000 1.203 102 Y CB -0.238 37.818 38.460 -0.672 0.000 1.026 102 Y HN -0.088 nan 8.280 nan 0.000 0.549 103 F N 1.055 120.812 119.950 -0.322 0.000 2.134 103 F HA -0.170 4.358 4.527 0.001 0.000 0.299 103 F C 2.178 177.830 175.800 -0.247 0.000 1.097 103 F CA 1.516 59.319 58.000 -0.329 0.000 1.264 103 F CB -0.303 38.402 39.000 -0.491 0.000 1.001 103 F HN -0.191 nan 8.300 nan 0.000 0.479 104 R N 0.149 120.470 120.500 -0.300 0.000 2.120 104 R HA -0.122 4.219 4.340 0.001 0.000 0.234 104 R C 2.457 178.545 176.300 -0.354 0.000 1.123 104 R CA 1.122 57.013 56.100 -0.349 0.000 0.975 104 R CB -0.765 29.457 30.300 -0.130 0.000 0.866 104 R HN 0.423 nan 8.270 nan 0.000 0.446 105 A N 0.845 123.503 122.820 -0.271 0.000 1.873 105 A HA -0.132 4.189 4.320 0.001 0.000 0.215 105 A C 2.349 179.824 177.584 -0.181 0.000 1.186 105 A CA 1.753 53.676 52.037 -0.190 0.000 0.616 105 A CB -0.640 18.274 19.000 -0.143 0.000 0.823 105 A HN 0.238 nan 8.150 nan 0.000 0.442 106 V N -2.162 117.634 119.914 -0.197 0.000 2.453 106 V HA -0.130 3.991 4.120 0.001 0.000 0.247 106 V C 2.308 178.157 176.094 -0.408 0.000 1.048 106 V CA 1.723 63.936 62.300 -0.144 0.000 1.049 106 V CB -1.077 30.784 31.823 0.063 0.000 0.672 106 V HN 0.333 nan 8.190 nan 0.000 0.457 107 L N 0.721 121.443 121.223 -0.836 0.000 2.017 107 L HA -0.169 4.172 4.340 0.001 0.000 0.208 107 L C 2.730 179.317 176.870 -0.471 0.000 1.073 107 L CA 2.640 56.874 54.840 -1.009 0.000 0.745 107 L CB -0.911 40.437 42.059 -1.186 0.000 0.894 107 L HN 0.523 nan 8.230 nan 0.000 0.432 108 Q N -0.651 118.940 119.800 -0.348 0.000 2.135 108 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 108 Q C 1.986 177.915 176.000 -0.119 0.000 0.981 108 Q CA 1.754 57.441 55.803 -0.192 0.000 0.856 108 Q CB -0.006 28.637 28.738 -0.159 0.000 0.902 108 Q HN 0.460 nan 8.270 nan 0.000 0.425 109 R N 0.312 120.748 120.500 -0.107 0.000 2.317 109 R HA 0.011 4.352 4.340 0.001 0.000 0.208 109 R C -0.238 176.061 176.300 -0.001 0.000 0.914 109 R CA 0.485 56.561 56.100 -0.041 0.000 1.060 109 R CB 0.308 30.596 30.300 -0.021 0.000 1.015 109 R HN 0.225 nan 8.270 nan 0.000 0.498 110 D N 2.213 122.610 120.400 -0.005 0.000 2.704 110 D HA -0.225 4.415 4.640 0.001 0.000 0.232 110 D C -0.733 175.668 176.300 0.168 0.000 1.183 110 D CA 0.769 54.842 54.000 0.122 0.000 0.647 110 D CB -0.668 40.198 40.800 0.110 0.000 1.013 110 D HN 0.421 nan 8.370 nan 0.000 0.415 111 E N 0.802 121.111 120.200 0.182 0.000 2.180 111 E HA 0.137 4.487 4.350 0.001 0.000 0.283 111 E C -0.044 176.683 176.600 0.212 0.000 1.061 111 E CA -0.412 56.083 56.400 0.157 0.000 0.861 111 E CB 0.472 30.240 29.700 0.114 0.000 1.056 111 E HN 0.216 nan 8.360 nan 0.000 0.407 112 R N 3.449 124.001 120.500 0.087 0.000 2.937 112 R HA 0.179 4.520 4.340 0.001 0.000 0.264 112 R C -0.657 175.626 176.300 -0.029 0.000 1.334 112 R CA -0.303 55.797 56.100 -0.000 0.000 1.516 112 R CB 0.640 30.915 30.300 -0.042 0.000 1.187 112 R HN 0.450 nan 8.270 nan 0.000 0.609 113 S N -1.037 114.662 115.700 -0.001 0.000 2.634 113 S HA 0.216 4.687 4.470 0.001 0.000 0.296 113 S C 0.841 175.437 174.600 -0.008 0.000 1.104 113 S CA -0.946 57.236 58.200 -0.031 0.000 0.920 113 S CB 2.288 65.457 63.200 -0.051 0.000 1.111 113 S HN 0.290 nan 8.310 nan 0.000 0.493 114 E N 1.694 121.867 120.200 -0.044 0.000 2.097 114 E HA -0.234 4.117 4.350 0.001 0.000 0.196 114 E C 2.127 178.759 176.600 0.054 0.000 1.000 114 E CA 2.299 58.692 56.400 -0.011 0.000 0.804 114 E CB -0.326 29.328 29.700 -0.076 0.000 0.740 114 E HN 0.780 nan 8.360 nan 0.000 0.454 115 R N -0.113 120.370 120.500 -0.029 0.000 2.115 115 R HA 0.047 4.387 4.340 0.001 0.000 0.230 115 R C 2.287 178.751 176.300 0.274 0.000 1.111 115 R CA 1.407 57.513 56.100 0.010 0.000 0.976 115 R CB -0.590 29.492 30.300 -0.363 0.000 0.870 115 R HN 0.137 nan 8.270 nan 0.000 0.445 116 A N 1.069 124.038 122.820 0.248 0.000 1.930 116 A HA -0.104 4.216 4.320 0.001 0.000 0.217 116 A C 1.974 179.735 177.584 0.295 0.000 1.175 116 A CA 0.921 53.186 52.037 0.380 0.000 0.627 116 A CB -0.676 18.556 19.000 0.387 0.000 0.815 116 A HN 0.450 nan 8.150 nan 0.000 0.443 117 F N 1.034 121.014 119.950 0.049 0.000 2.095 117 F HA -0.192 4.336 4.527 0.001 0.000 0.298 117 F C 2.089 177.871 175.800 -0.030 0.000 1.104 117 F CA 2.207 60.189 58.000 -0.031 0.000 1.232 117 F CB -0.233 38.720 39.000 -0.078 0.000 0.987 117 F HN 0.143 nan 8.300 nan 0.000 0.475 118 K N -0.306 120.068 120.400 -0.042 0.000 2.148 118 K HA -0.153 4.168 4.320 0.001 0.000 0.204 118 K C 1.948 178.507 176.600 -0.069 0.000 1.050 118 K CA 1.318 57.527 56.287 -0.131 0.000 0.942 118 K CB -0.513 31.997 32.500 0.016 0.000 0.724 118 K HN 0.284 nan 8.250 nan 0.000 0.446 119 L N 1.509 122.771 121.223 0.064 0.000 2.083 119 L HA -0.162 4.178 4.340 0.001 0.000 0.209 119 L C 2.274 179.028 176.870 -0.195 0.000 1.083 119 L CA 2.064 56.886 54.840 -0.030 0.000 0.752 119 L CB -0.917 41.127 42.059 -0.026 0.000 0.899 119 L HN 0.278 nan 8.230 nan 0.000 0.433 120 T N -3.017 111.427 114.554 -0.183 0.000 2.867 120 T HA -0.238 4.112 4.350 0.001 0.000 0.268 120 T C 2.086 176.512 174.700 -0.456 0.000 1.057 120 T CA 1.201 63.115 62.100 -0.311 0.000 1.136 120 T CB -0.590 68.148 68.868 -0.216 0.000 0.874 120 T HN 0.447 nan 8.240 nan 0.000 0.466 121 R N 1.272 121.501 120.500 -0.452 0.000 2.091 121 R HA -0.149 4.191 4.340 0.001 0.000 0.238 121 R C 1.695 177.833 176.300 -0.271 0.000 1.136 121 R CA 2.059 57.916 56.100 -0.405 0.000 0.959 121 R CB -0.447 29.613 30.300 -0.399 0.000 0.856 121 R HN 0.382 nan 8.270 nan 0.000 0.437 122 D N 0.054 120.315 120.400 -0.231 0.000 2.149 122 D HA -0.063 4.577 4.640 0.001 0.000 0.201 122 D C 1.695 177.800 176.300 -0.324 0.000 0.972 122 D CA 1.297 55.184 54.000 -0.189 0.000 0.835 122 D CB -0.145 40.619 40.800 -0.059 0.000 0.966 122 D HN 0.372 nan 8.370 nan 0.000 0.476 123 A N 0.584 123.100 122.820 -0.507 0.000 1.930 123 A HA -0.095 4.226 4.320 0.001 0.000 0.217 123 A C 2.311 179.613 177.584 -0.470 0.000 1.175 123 A CA 0.709 52.293 52.037 -0.755 0.000 0.627 123 A CB -0.572 17.726 19.000 -1.169 0.000 0.815 123 A HN 0.151 nan 8.150 nan 0.000 0.443 124 I N -0.705 119.584 120.570 -0.467 0.000 2.202 124 I HA -0.229 3.941 4.170 0.001 0.000 0.242 124 I C 2.504 178.516 176.117 -0.174 0.000 1.091 124 I CA 1.715 62.769 61.300 -0.410 0.000 1.368 124 I CB -0.163 37.435 38.000 -0.670 0.000 1.058 124 I HN 0.513 nan 8.210 nan 0.000 0.410 125 E N 0.987 121.098 120.200 -0.150 0.000 2.153 125 E HA -0.215 4.136 4.350 0.001 0.000 0.194 125 E C 2.248 178.831 176.600 -0.027 0.000 0.988 125 E CA 1.013 57.375 56.400 -0.062 0.000 0.811 125 E CB 0.004 29.668 29.700 -0.060 0.000 0.746 125 E HN 0.466 nan 8.360 nan 0.000 0.466 126 L N 0.063 121.253 121.223 -0.055 0.000 2.156 126 L HA -0.036 4.305 4.340 0.001 0.000 0.208 126 L C 0.813 177.780 176.870 0.162 0.000 1.095 126 L CA 0.494 55.355 54.840 0.036 0.000 0.770 126 L CB 0.071 42.055 42.059 -0.125 0.000 0.914 126 L HN 0.114 nan 8.230 nan 0.000 0.439 127 N N -0.805 117.956 118.700 0.101 0.000 2.793 127 N HA 0.190 4.930 4.740 0.001 0.000 0.251 127 N C 0.084 175.664 175.510 0.116 0.000 1.308 127 N CA 0.180 53.319 53.050 0.147 0.000 0.781 127 N CB 1.116 39.716 38.487 0.189 0.000 1.439 127 N HN -0.000 nan 8.380 nan 0.000 0.562 128 A N 1.824 124.734 122.820 0.151 0.000 2.216 128 A HA 0.221 4.541 4.320 0.001 0.000 0.214 128 A C 1.676 179.508 177.584 0.412 0.000 1.160 128 A CA 1.313 53.513 52.037 0.271 0.000 0.725 128 A CB -0.224 18.930 19.000 0.257 0.000 0.784 128 A HN 0.656 nan 8.150 nan 0.000 0.472 129 A N -0.362 122.626 122.820 0.281 0.000 2.251 129 A HA 0.088 4.409 4.320 0.001 0.000 0.209 129 A C 1.025 178.799 177.584 0.317 0.000 1.187 129 A CA -0.114 52.099 52.037 0.294 0.000 0.823 129 A CB -0.341 18.793 19.000 0.222 0.000 0.846 129 A HN 0.388 nan 8.150 nan 0.000 0.486 130 N N 1.103 119.945 118.700 0.237 0.000 2.549 130 N HA 0.038 4.779 4.740 0.001 0.000 0.267 130 N C 0.713 176.328 175.510 0.175 0.000 1.182 130 N CA -0.110 52.991 53.050 0.084 0.000 1.019 130 N CB -0.031 38.438 38.487 -0.029 0.000 1.380 130 N HN 0.579 nan 8.380 nan 0.000 0.505 131 Y N 1.424 121.905 120.300 0.302 0.000 2.333 131 Y HA -0.060 4.491 4.550 0.001 0.000 0.290 131 Y C 1.839 177.941 175.900 0.337 0.000 1.144 131 Y CA 0.766 59.078 58.100 0.354 0.000 1.228 131 Y CB -0.822 37.757 38.460 0.198 0.000 0.985 131 Y HN 0.153 nan 8.280 nan 0.000 0.542 132 T N 0.608 114.982 114.554 -0.299 0.000 2.746 132 T HA -0.163 4.188 4.350 0.001 0.000 0.267 132 T C 2.036 176.878 174.700 0.236 0.000 1.039 132 T CA 1.831 63.937 62.100 0.010 0.000 1.142 132 T CB -0.678 68.132 68.868 -0.097 0.000 0.866 132 T HN 0.297 nan 8.240 nan 0.000 0.444 133 V N -0.237 119.684 119.914 0.012 0.000 2.343 133 V HA -0.163 3.957 4.120 0.001 0.000 0.247 133 V C 2.095 178.223 176.094 0.057 0.000 1.051 133 V CA 1.385 63.598 62.300 -0.146 0.000 1.036 133 V CB -0.792 30.629 31.823 -0.670 0.000 0.654 133 V HN 0.594 nan 8.190 nan 0.000 0.451 134 W N -0.463 120.898 121.300 0.102 0.000 2.321 134 W HA -0.221 4.439 4.660 0.001 0.000 0.306 134 W C 2.629 179.303 176.519 0.257 0.000 1.217 134 W CA 1.905 59.332 57.345 0.136 0.000 1.257 134 W CB -0.501 29.048 29.460 0.150 0.000 1.145 134 W HN 0.338 nan 8.180 nan 0.000 0.509 135 H N -1.051 118.303 119.070 0.475 0.000 2.321 135 H HA -0.231 4.325 4.556 0.001 0.000 0.300 135 H C 2.127 177.701 175.328 0.409 0.000 1.087 135 H CA 2.043 58.339 56.048 0.414 0.000 1.319 135 H CB -0.707 29.279 29.762 0.372 0.000 1.379 135 H HN 0.145 nan 8.280 nan 0.000 0.501 136 F N 1.987 122.105 119.950 0.280 0.000 2.134 136 F HA -0.145 4.383 4.527 0.001 0.000 0.299 136 F C 3.029 178.928 175.800 0.165 0.000 1.097 136 F CA 1.728 59.849 58.000 0.202 0.000 1.264 136 F CB -0.509 38.681 39.000 0.316 0.000 1.001 136 F HN 0.054 nan 8.300 nan 0.000 0.479 137 R N 0.173 120.791 120.500 0.196 0.000 2.091 137 R HA -0.178 4.163 4.340 0.001 0.000 0.238 137 R C 2.443 178.865 176.300 0.204 0.000 1.136 137 R CA 1.728 57.907 56.100 0.131 0.000 0.959 137 R CB -0.238 30.104 30.300 0.069 0.000 0.856 137 R HN 0.247 nan 8.270 nan 0.000 0.437 138 R N -0.310 120.349 120.500 0.265 0.000 2.115 138 R HA -0.063 4.278 4.340 0.001 0.000 0.230 138 R C 2.261 178.663 176.300 0.170 0.000 1.111 138 R CA 1.239 57.537 56.100 0.330 0.000 0.976 138 R CB -0.165 30.351 30.300 0.359 0.000 0.870 138 R HN 0.120 nan 8.270 nan 0.000 0.445 139 V N 1.684 121.580 119.914 -0.030 0.000 2.287 139 V HA -0.261 3.860 4.120 0.001 0.000 0.248 139 V C 2.265 178.268 176.094 -0.152 0.000 1.053 139 V CA 1.767 63.998 62.300 -0.114 0.000 1.027 139 V CB -0.379 31.339 31.823 -0.175 0.000 0.646 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 L N -1.042 120.048 121.223 -0.221 0.000 2.141 140 L HA -0.131 4.210 4.340 0.001 0.000 0.209 140 L C 2.379 179.131 176.870 -0.197 0.000 1.094 140 L CA 1.093 55.799 54.840 -0.223 0.000 0.763 140 L CB -0.566 41.376 42.059 -0.194 0.000 0.908 140 L HN 0.296 nan 8.230 nan 0.000 0.437 141 L N -0.569 120.617 121.223 -0.061 0.000 2.012 141 L HA -0.214 4.126 4.340 0.001 0.000 0.210 141 L C 3.027 179.804 176.870 -0.154 0.000 1.073 141 L CA 1.224 56.025 54.840 -0.066 0.000 0.748 141 L CB -0.518 41.677 42.059 0.228 0.000 0.891 141 L HN 0.273 nan 8.230 nan 0.000 0.431 142 R N -0.457 119.942 120.500 -0.168 0.000 2.057 142 R HA -0.095 4.245 4.340 0.001 0.000 0.229 142 R C 2.532 178.710 176.300 -0.203 0.000 1.136 142 R CA 1.669 57.607 56.100 -0.271 0.000 0.952 142 R CB -1.248 28.872 30.300 -0.300 0.000 0.848 142 R HN 0.351 nan 8.270 nan 0.000 0.430 143 S N 0.801 116.402 115.700 -0.167 0.000 2.399 143 S HA -0.045 4.426 4.470 0.001 0.000 0.231 143 S C 1.894 176.402 174.600 -0.152 0.000 1.022 143 S CA 0.845 58.959 58.200 -0.142 0.000 0.983 143 S CB -0.072 63.056 63.200 -0.121 0.000 0.803 143 S HN 0.276 nan 8.310 nan 0.000 0.480 144 L N 0.554 121.661 121.223 -0.193 0.000 2.567 144 L HA 0.261 4.601 4.340 0.001 0.000 0.225 144 L C 0.446 177.196 176.870 -0.200 0.000 1.119 144 L CA -0.008 54.708 54.840 -0.206 0.000 0.871 144 L CB -0.213 41.675 42.059 -0.284 0.000 1.036 144 L HN 0.252 nan 8.230 nan 0.000 0.459 145 Q N 0.751 120.435 119.800 -0.194 0.000 2.464 145 Q HA -0.138 4.202 4.340 0.001 0.000 0.304 145 Q C -0.538 175.361 176.000 -0.169 0.000 1.401 145 Q CA 0.747 56.449 55.803 -0.169 0.000 0.806 145 Q CB -1.191 27.467 28.738 -0.133 0.000 1.134 145 Q HN 0.317 nan 8.270 nan 0.000 0.411 146 K N 1.265 121.542 120.400 -0.205 0.000 2.218 146 K HA 0.150 4.471 4.320 0.001 0.000 0.276 146 K C 0.323 176.868 176.600 -0.091 0.000 1.022 146 K CA -0.455 55.711 56.287 -0.201 0.000 0.946 146 K CB 0.641 32.934 32.500 -0.346 0.000 1.000 146 K HN 0.160 nan 8.250 nan 0.000 0.468 147 D N 3.380 123.747 120.400 -0.055 0.000 2.412 147 D HA -0.062 4.579 4.640 0.001 0.000 0.257 147 D C 0.815 177.139 176.300 0.039 0.000 1.217 147 D CA 0.153 54.149 54.000 -0.006 0.000 0.897 147 D CB 0.653 41.455 40.800 0.003 0.000 1.132 147 D HN 0.370 nan 8.370 nan 0.000 0.493 148 L N 3.058 124.315 121.223 0.055 0.000 2.313 148 L HA -0.113 4.228 4.340 0.001 0.000 0.214 148 L C 2.400 179.323 176.870 0.087 0.000 1.119 148 L CA 0.277 55.180 54.840 0.105 0.000 0.809 148 L CB -0.205 41.941 42.059 0.145 0.000 0.933 148 L HN 0.401 nan 8.230 nan 0.000 0.449 149 Q N 0.230 120.065 119.800 0.059 0.000 2.123 149 Q HA -0.219 4.122 4.340 0.001 0.000 0.199 149 Q C 1.985 178.019 176.000 0.058 0.000 0.966 149 Q CA 1.311 57.141 55.803 0.044 0.000 0.845 149 Q CB -0.005 28.750 28.738 0.028 0.000 0.907 149 Q HN 0.535 nan 8.270 nan 0.000 0.439 150 E N 0.572 120.815 120.200 0.071 0.000 2.085 150 E HA -0.239 4.112 4.350 0.001 0.000 0.194 150 E C 1.678 178.367 176.600 0.148 0.000 0.994 150 E CA 1.314 57.771 56.400 0.095 0.000 0.801 150 E CB 0.139 29.894 29.700 0.091 0.000 0.743 150 E HN 0.170 nan 8.360 nan 0.000 0.453 151 E N -0.134 120.169 120.200 0.171 0.000 2.150 151 E HA -0.149 4.202 4.350 0.001 0.000 0.193 151 E C 1.932 178.666 176.600 0.223 0.000 0.985 151 E CA 1.046 57.602 56.400 0.260 0.000 0.814 151 E CB -0.010 29.863 29.700 0.288 0.000 0.752 151 E HN 0.249 nan 8.360 nan 0.000 0.466 152 M N 0.532 120.192 119.600 0.100 0.000 2.117 152 M HA -0.126 4.355 4.480 0.001 0.000 0.262 152 M C 1.630 177.913 176.300 -0.029 0.000 1.065 152 M CA 1.162 56.460 55.300 -0.004 0.000 1.114 152 M CB -0.991 31.581 32.600 -0.045 0.000 1.361 152 M HN 0.145 nan 8.290 nan 0.000 0.408 153 N N 0.134 118.850 118.700 0.027 0.000 2.094 153 N HA -0.217 4.523 4.740 0.001 0.000 0.191 153 N C 1.598 177.134 175.510 0.043 0.000 1.023 153 N CA 1.349 54.413 53.050 0.022 0.000 0.857 153 N CB -0.864 37.658 38.487 0.057 0.000 1.013 153 N HN 0.435 nan 8.380 nan 0.000 0.426 154 Y N 1.030 121.333 120.300 0.006 0.000 2.114 154 Y HA -0.132 4.418 4.550 0.001 0.000 0.284 154 Y C 2.270 178.165 175.900 -0.008 0.000 1.143 154 Y CA 1.198 59.307 58.100 0.015 0.000 1.135 154 Y CB -0.613 37.879 38.460 0.053 0.000 0.980 154 Y HN -0.020 nan 8.280 nan 0.000 0.499 155 I N 0.507 120.945 120.570 -0.221 0.000 2.394 155 I HA -0.183 3.988 4.170 0.001 0.000 0.251 155 I C 2.279 178.149 176.117 -0.412 0.000 1.136 155 I CA 1.314 62.401 61.300 -0.356 0.000 1.425 155 I CB -0.747 37.193 38.000 -0.099 0.000 1.079 155 I HN 0.506 nan 8.210 nan 0.000 0.425 156 I N 0.149 120.489 120.570 -0.384 0.000 2.361 156 I HA -0.135 4.036 4.170 0.001 0.000 0.251 156 I C 2.269 178.288 176.117 -0.163 0.000 1.133 156 I CA 1.861 62.907 61.300 -0.423 0.000 1.413 156 I CB -0.732 36.995 38.000 -0.455 0.000 1.073 156 I HN 0.085 nan 8.210 nan 0.000 0.424 157 A N 1.416 124.129 122.820 -0.180 0.000 1.872 157 A HA -0.037 4.284 4.320 0.001 0.000 0.214 157 A C 2.206 179.691 177.584 -0.166 0.000 1.187 157 A CA 1.720 53.682 52.037 -0.125 0.000 0.614 157 A CB -0.831 18.113 19.000 -0.094 0.000 0.826 157 A HN 0.475 nan 8.150 nan 0.000 0.442 158 I N 0.320 120.708 120.570 -0.304 0.000 2.208 158 I HA -0.258 3.913 4.170 0.001 0.000 0.245 158 I C 2.390 178.395 176.117 -0.187 0.000 1.097 158 I CA 1.420 62.566 61.300 -0.257 0.000 1.363 158 I CB -1.310 36.475 38.000 -0.358 0.000 1.051 158 I HN 0.308 nan 8.210 nan 0.000 0.413 159 I N 0.366 120.789 120.570 -0.244 0.000 2.252 159 I HA -0.226 3.944 4.170 0.001 0.000 0.245 159 I C 2.523 178.580 176.117 -0.100 0.000 1.102 159 I CA 0.969 62.110 61.300 -0.264 0.000 1.385 159 I CB -0.390 37.339 38.000 -0.452 0.000 1.064 159 I HN 0.192 nan 8.210 nan 0.000 0.414 160 E N 1.215 121.396 120.200 -0.032 0.000 2.097 160 E HA -0.271 4.080 4.350 0.001 0.000 0.196 160 E C 1.941 178.533 176.600 -0.013 0.000 1.000 160 E CA 1.921 58.317 56.400 -0.007 0.000 0.804 160 E CB -0.219 29.490 29.700 0.015 0.000 0.740 160 E HN 0.732 nan 8.360 nan 0.000 0.454 161 E N -0.085 120.100 120.200 -0.026 0.000 2.318 161 E HA -0.035 4.316 4.350 0.001 0.000 0.193 161 E C 0.614 177.216 176.600 0.003 0.000 0.998 161 E CA 0.283 56.677 56.400 -0.010 0.000 0.859 161 E CB 0.117 29.808 29.700 -0.015 0.000 0.812 161 E HN 0.067 nan 8.360 nan 0.000 0.492 162 Q N 0.963 120.760 119.800 -0.006 0.000 3.075 162 Q HA 0.177 4.518 4.340 0.001 0.000 0.318 162 Q C -2.148 173.872 176.000 0.034 0.000 0.907 162 Q CA -1.453 54.363 55.803 0.022 0.000 0.882 162 Q CB 1.636 30.390 28.738 0.026 0.000 1.386 162 Q HN 0.191 nan 8.270 nan 0.000 0.408 163 P HA -0.047 nan 4.420 nan 0.000 0.241 163 P C 0.198 177.709 177.300 0.352 0.000 1.191 163 P CA 0.608 63.826 63.100 0.198 0.000 0.771 163 P CB 0.311 32.127 31.700 0.195 0.000 0.929 164 K N 0.008 120.539 120.400 0.218 0.000 2.576 164 K HA 0.131 4.452 4.320 0.001 0.000 0.209 164 K C 0.509 177.184 176.600 0.124 0.000 1.049 164 K CA -0.280 56.151 56.287 0.240 0.000 1.140 164 K CB 0.095 32.700 32.500 0.176 0.000 0.871 164 K HN 0.039 nan 8.250 nan 0.000 0.479 165 N N 0.166 118.890 118.700 0.040 0.000 2.399 165 N HA 0.071 4.812 4.740 0.001 0.000 0.295 165 N C 0.284 175.674 175.510 -0.200 0.000 1.048 165 N CA -0.156 52.887 53.050 -0.011 0.000 0.886 165 N CB 0.798 39.319 38.487 0.057 0.000 1.185 165 N HN -0.011 nan 8.380 nan 0.000 0.487 166 Y N 2.230 122.410 120.300 -0.200 0.000 2.163 166 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 166 Y C 2.179 177.997 175.900 -0.137 0.000 1.136 166 Y CA 1.483 59.447 58.100 -0.227 0.000 1.147 166 Y CB 0.139 38.569 38.460 -0.050 0.000 0.987 166 Y HN 0.586 nan 8.280 nan 0.000 0.509 167 Q N -0.235 119.571 119.800 0.010 0.000 2.135 167 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 167 Q C 2.449 178.102 176.000 -0.578 0.000 0.981 167 Q CA 2.052 57.684 55.803 -0.285 0.000 0.856 167 Q CB -0.829 27.675 28.738 -0.390 0.000 0.902 167 Q HN 0.568 nan 8.270 nan 0.000 0.425 168 V N -3.723 115.922 119.914 -0.449 0.000 2.548 168 V HA -0.142 3.978 4.120 0.001 0.000 0.249 168 V C 1.602 177.414 176.094 -0.470 0.000 1.055 168 V CA 1.288 63.260 62.300 -0.548 0.000 1.065 168 V CB -1.033 30.550 31.823 -0.399 0.000 0.681 168 V HN 0.321 nan 8.190 nan 0.000 0.462 169 W N 0.365 121.489 121.300 -0.294 0.000 2.409 169 W HA 0.011 4.671 4.660 0.001 0.000 0.299 169 W C 2.708 179.066 176.519 -0.268 0.000 1.203 169 W CA 1.516 58.690 57.345 -0.284 0.000 1.298 169 W CB -0.583 28.741 29.460 -0.226 0.000 1.127 169 W HN 0.399 nan 8.180 nan 0.000 0.528 170 H N -1.388 117.638 119.070 -0.073 0.000 2.353 170 H HA -0.233 4.323 4.556 0.001 0.000 0.300 170 H C 2.076 177.269 175.328 -0.224 0.000 1.090 170 H CA 2.481 58.443 56.048 -0.145 0.000 1.327 170 H CB -0.513 29.179 29.762 -0.116 0.000 1.383 170 H HN 0.170 nan 8.280 nan 0.000 0.508 171 H N 0.196 118.973 119.070 -0.489 0.000 2.319 171 H HA -0.099 4.458 4.556 0.001 0.000 0.299 171 H C 2.642 177.710 175.328 -0.432 0.000 1.092 171 H CA 2.113 57.855 56.048 -0.510 0.000 1.302 171 H CB -0.118 29.301 29.762 -0.571 0.000 1.373 171 H HN 0.274 nan 8.280 nan 0.000 0.497 172 R N 0.242 120.534 120.500 -0.347 0.000 2.091 172 R HA -0.163 4.178 4.340 0.001 0.000 0.238 172 R C 2.582 178.714 176.300 -0.280 0.000 1.136 172 R CA 1.666 57.562 56.100 -0.340 0.000 0.959 172 R CB -0.188 29.868 30.300 -0.407 0.000 0.856 172 R HN 0.288 nan 8.270 nan 0.000 0.437 173 R N 0.217 120.537 120.500 -0.299 0.000 2.083 173 R HA -0.129 4.212 4.340 0.001 0.000 0.237 173 R C 2.065 178.119 176.300 -0.409 0.000 1.137 173 R CA 1.940 57.842 56.100 -0.331 0.000 0.951 173 R CB -0.364 29.593 30.300 -0.572 0.000 0.851 173 R HN 0.180 nan 8.270 nan 0.000 0.434 174 V N 1.706 121.236 119.914 -0.640 0.000 2.392 174 V HA -0.272 3.849 4.120 0.001 0.000 0.249 174 V C 2.464 178.065 176.094 -0.821 0.000 1.059 174 V CA 1.720 63.541 62.300 -0.799 0.000 1.051 174 V CB -0.408 30.789 31.823 -1.043 0.000 0.658 174 V HN 0.342 nan 8.190 nan 0.000 0.455 175 L N -0.687 120.157 121.223 -0.632 0.000 2.017 175 L HA -0.149 4.192 4.340 0.001 0.000 0.208 175 L C 2.481 179.313 176.870 -0.062 0.000 1.073 175 L CA 1.190 55.830 54.840 -0.333 0.000 0.745 175 L CB -0.645 41.260 42.059 -0.255 0.000 0.894 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 V N -0.172 119.738 119.914 -0.007 0.000 2.343 176 V HA -0.285 3.836 4.120 0.001 0.000 0.247 176 V C 2.375 178.635 176.094 0.277 0.000 1.051 176 V CA 1.794 64.193 62.300 0.165 0.000 1.036 176 V CB -0.479 31.530 31.823 0.311 0.000 0.654 176 V HN 0.441 nan 8.190 nan 0.000 0.451 177 E N -0.924 119.434 120.200 0.262 0.000 2.070 177 E HA -0.259 4.092 4.350 0.001 0.000 0.197 177 E C 2.119 178.907 176.600 0.314 0.000 1.004 177 E CA 1.872 58.447 56.400 0.292 0.000 0.805 177 E CB -0.195 29.601 29.700 0.159 0.000 0.744 177 E HN 0.649 nan 8.360 nan 0.000 0.451 178 W N 0.503 121.854 121.300 0.086 0.000 2.358 178 W HA -0.090 4.570 4.660 0.001 0.000 0.303 178 W C 2.027 178.579 176.519 0.055 0.000 1.208 178 W CA 0.748 58.123 57.345 0.050 0.000 1.274 178 W CB -0.838 28.627 29.460 0.008 0.000 1.138 178 W HN 0.128 nan 8.180 nan 0.000 0.515 179 L N -0.203 121.197 121.223 0.296 0.000 2.341 179 L HA -0.013 4.327 4.340 0.001 0.000 0.214 179 L C 1.090 178.054 176.870 0.157 0.000 1.115 179 L CA 0.627 55.575 54.840 0.180 0.000 0.820 179 L CB -0.540 41.594 42.059 0.126 0.000 0.944 179 L HN -0.118 nan 8.230 nan 0.000 0.452 180 K N 0.792 121.321 120.400 0.215 0.000 3.096 180 K HA -0.218 4.103 4.320 0.001 0.000 0.266 180 K C -0.463 176.225 176.600 0.148 0.000 1.043 180 K CA 0.645 57.085 56.287 0.256 0.000 0.758 180 K CB -1.208 31.416 32.500 0.208 0.000 1.260 180 K HN 0.203 nan 8.250 nan 0.000 0.481 181 D N -0.238 120.178 120.400 0.025 0.000 2.476 181 D HA 0.208 4.849 4.640 0.001 0.000 0.251 181 D C -2.211 173.919 176.300 -0.283 0.000 1.291 181 D CA -1.964 51.965 54.000 -0.118 0.000 0.939 181 D CB 1.422 42.197 40.800 -0.041 0.000 1.221 181 D HN -0.110 nan 8.370 nan 0.000 0.567 182 P HA 0.100 nan 4.420 nan 0.000 0.272 182 P C 0.810 177.918 177.300 -0.320 0.000 1.408 182 P CA -0.045 62.684 63.100 -0.618 0.000 0.996 182 P CB 0.310 31.236 31.700 -1.290 0.000 1.481 183 S N -0.261 115.310 115.700 -0.216 0.000 2.447 183 S HA -0.129 4.342 4.470 0.001 0.000 0.233 183 S C 1.772 176.321 174.600 -0.085 0.000 1.006 183 S CA 0.795 58.916 58.200 -0.133 0.000 0.957 183 S CB -0.775 62.369 63.200 -0.093 0.000 0.773 183 S HN 0.205 nan 8.310 nan 0.000 0.507 184 Q N -0.087 119.672 119.800 -0.069 0.000 2.392 184 Q HA 0.148 4.489 4.340 0.001 0.000 0.203 184 Q C 1.589 177.609 176.000 0.033 0.000 0.917 184 Q CA 0.231 56.021 55.803 -0.021 0.000 0.939 184 Q CB 0.157 28.877 28.738 -0.031 0.000 1.063 184 Q HN 0.527 nan 8.270 nan 0.000 0.516 185 E N 1.032 121.239 120.200 0.012 0.000 2.028 185 E HA -0.107 4.243 4.350 0.001 0.000 0.190 185 E C 2.039 178.701 176.600 0.103 0.000 0.984 185 E CA 0.842 57.309 56.400 0.112 0.000 0.800 185 E CB -0.128 29.609 29.700 0.062 0.000 0.758 185 E HN 0.350 nan 8.360 nan 0.000 0.448 186 L N 0.929 122.135 121.223 -0.028 0.000 2.083 186 L HA -0.160 4.181 4.340 0.001 0.000 0.209 186 L C 2.659 179.459 176.870 -0.117 0.000 1.083 186 L CA 1.315 56.088 54.840 -0.112 0.000 0.752 186 L CB -0.390 41.566 42.059 -0.172 0.000 0.899 186 L HN 0.182 nan 8.230 nan 0.000 0.433 187 E N 0.288 120.460 120.200 -0.047 0.000 2.072 187 E HA -0.249 4.102 4.350 0.001 0.000 0.190 187 E C 2.199 178.809 176.600 0.016 0.000 0.982 187 E CA 0.996 57.377 56.400 -0.032 0.000 0.803 187 E CB -0.103 29.595 29.700 -0.003 0.000 0.755 187 E HN 0.352 nan 8.360 nan 0.000 0.453 188 F N 1.700 121.626 119.950 -0.040 0.000 2.095 188 F HA -0.188 4.340 4.527 0.001 0.000 0.298 188 F C 1.934 177.737 175.800 0.006 0.000 1.104 188 F CA 1.661 59.650 58.000 -0.018 0.000 1.232 188 F CB -0.269 38.727 39.000 -0.008 0.000 0.987 188 F HN 0.003 nan 8.300 nan 0.000 0.475 189 I N 0.441 120.934 120.570 -0.129 0.000 2.226 189 I HA -0.291 3.880 4.170 0.001 0.000 0.245 189 I C 2.723 178.665 176.117 -0.292 0.000 1.100 189 I CA 1.156 62.325 61.300 -0.218 0.000 1.374 189 I CB -1.088 36.888 38.000 -0.040 0.000 1.057 189 I HN 0.264 nan 8.210 nan 0.000 0.413 190 A N 0.500 123.176 122.820 -0.240 0.000 1.940 190 A HA -0.324 3.997 4.320 0.001 0.000 0.219 190 A C 1.980 179.489 177.584 -0.125 0.000 1.176 190 A CA 2.471 54.415 52.037 -0.155 0.000 0.631 190 A CB -0.763 18.151 19.000 -0.143 0.000 0.814 190 A HN 0.473 nan 8.150 nan 0.000 0.446 191 D N -0.528 119.762 120.400 -0.184 0.000 2.117 191 D HA -0.122 4.519 4.640 0.001 0.000 0.198 191 D C 1.756 177.938 176.300 -0.198 0.000 0.982 191 D CA 1.157 55.058 54.000 -0.164 0.000 0.828 191 D CB -0.078 40.627 40.800 -0.158 0.000 0.967 191 D HN 0.305 nan 8.370 nan 0.000 0.464 192 I N 0.498 120.875 120.570 -0.322 0.000 2.226 192 I HA -0.188 3.982 4.170 0.001 0.000 0.245 192 I C 2.288 178.322 176.117 -0.138 0.000 1.100 192 I CA 0.880 62.044 61.300 -0.228 0.000 1.374 192 I CB -0.942 36.926 38.000 -0.219 0.000 1.057 192 I HN 0.230 nan 8.210 nan 0.000 0.413 193 L N 0.283 121.400 121.223 -0.177 0.000 2.291 193 L HA -0.143 4.197 4.340 0.001 0.000 0.214 193 L C 2.195 179.035 176.870 -0.051 0.000 1.120 193 L CA 0.771 55.522 54.840 -0.149 0.000 0.799 193 L CB -0.645 41.263 42.059 -0.252 0.000 0.925 193 L HN 0.389 nan 8.230 nan 0.000 0.446 194 N N -0.020 118.652 118.700 -0.047 0.000 2.459 194 N HA -0.160 4.581 4.740 0.001 0.000 0.181 194 N C 1.537 177.040 175.510 -0.011 0.000 1.046 194 N CA 0.753 53.793 53.050 -0.016 0.000 0.904 194 N CB 0.301 38.779 38.487 -0.015 0.000 0.964 194 N HN 0.546 nan 8.380 nan 0.000 0.444 195 Q N -0.881 118.907 119.800 -0.019 0.000 2.394 195 Q HA 0.067 4.408 4.340 0.001 0.000 0.218 195 Q C -0.538 175.470 176.000 0.013 0.000 0.907 195 Q CA 0.373 56.174 55.803 -0.003 0.000 0.919 195 Q CB 0.785 29.518 28.738 -0.009 0.000 1.051 195 Q HN 0.080 nan 8.270 nan 0.000 0.538 196 D N -0.547 119.861 120.400 0.013 0.000 2.386 196 D HA 0.290 4.931 4.640 0.001 0.000 0.247 196 D C -0.500 175.830 176.300 0.050 0.000 1.336 196 D CA -0.338 53.686 54.000 0.040 0.000 0.976 196 D CB 1.275 42.106 40.800 0.051 0.000 1.257 196 D HN 0.074 nan 8.370 nan 0.000 0.570 197 A N 3.618 126.488 122.820 0.084 0.000 2.239 197 A HA 0.017 4.338 4.320 0.001 0.000 0.209 197 A C 1.300 179.087 177.584 0.338 0.000 1.171 197 A CA 0.672 52.799 52.037 0.150 0.000 0.768 197 A CB 0.019 19.101 19.000 0.137 0.000 0.790 197 A HN 0.474 nan 8.150 nan 0.000 0.478 198 K N -0.218 120.340 120.400 0.263 0.000 2.447 198 K HA 0.092 4.412 4.320 0.001 0.000 0.205 198 K C 0.116 176.887 176.600 0.285 0.000 1.059 198 K CA -0.408 56.073 56.287 0.323 0.000 1.065 198 K CB 0.317 32.924 32.500 0.178 0.000 0.885 198 K HN 0.314 nan 8.250 nan 0.000 0.545 199 N N 1.452 120.253 118.700 0.169 0.000 2.386 199 N HA -0.137 4.603 4.740 0.001 0.000 0.273 199 N C 0.501 176.049 175.510 0.063 0.000 1.331 199 N CA 0.535 53.632 53.050 0.079 0.000 0.891 199 N CB 0.273 38.764 38.487 0.008 0.000 1.139 199 N HN 0.185 nan 8.380 nan 0.000 0.487 200 Y N 4.882 125.116 120.300 -0.111 0.000 2.128 200 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 200 Y C 2.136 177.820 175.900 -0.359 0.000 1.154 200 Y CA 1.754 59.733 58.100 -0.202 0.000 1.149 200 Y CB -0.010 38.247 38.460 -0.338 0.000 0.976 200 Y HN 0.707 nan 8.280 nan 0.000 0.505 201 H N -1.037 117.875 119.070 -0.264 0.000 2.387 201 H HA -0.114 4.443 4.556 0.001 0.000 0.299 201 H C 2.325 176.992 175.328 -1.101 0.000 1.090 201 H CA 1.175 56.794 56.048 -0.715 0.000 1.332 201 H CB -0.774 28.320 29.762 -1.114 0.000 1.386 201 H HN 0.495 nan 8.280 nan 0.000 0.516 202 A N 0.940 123.203 122.820 -0.928 0.000 1.858 202 A HA -0.182 4.139 4.320 0.001 0.000 0.216 202 A C 2.317 179.593 177.584 -0.514 0.000 1.190 202 A CA 1.432 52.944 52.037 -0.875 0.000 0.617 202 A CB -1.247 17.428 19.000 -0.541 0.000 0.827 202 A HN 0.443 nan 8.150 nan 0.000 0.443 203 W N -0.341 120.759 121.300 -0.333 0.000 2.363 203 W HA -0.146 4.515 4.660 0.001 0.000 0.296 203 W C 2.648 178.982 176.519 -0.309 0.000 1.212 203 W CA 1.427 58.600 57.345 -0.287 0.000 1.260 203 W CB -0.176 29.090 29.460 -0.324 0.000 1.131 203 W HN 0.522 nan 8.180 nan 0.000 0.530 204 Q N -0.447 119.261 119.800 -0.153 0.000 2.046 204 Q HA -0.291 4.050 4.340 0.001 0.000 0.200 204 Q C 2.124 178.136 176.000 0.020 0.000 0.975 204 Q CA 2.003 57.740 55.803 -0.111 0.000 0.836 204 Q CB -0.384 28.292 28.738 -0.104 0.000 0.896 204 Q HN 0.358 nan 8.270 nan 0.000 0.428 205 H N 0.187 119.182 119.070 -0.124 0.000 2.353 205 H HA -0.069 4.488 4.556 0.001 0.000 0.300 205 H C 2.072 177.495 175.328 0.158 0.000 1.090 205 H CA 2.066 58.153 56.048 0.066 0.000 1.327 205 H CB 0.064 29.871 29.762 0.075 0.000 1.383 205 H HN 0.134 nan 8.280 nan 0.000 0.508 206 R N 0.041 120.544 120.500 0.006 0.000 2.091 206 R HA -0.164 4.177 4.340 0.001 0.000 0.238 206 R C 2.379 178.655 176.300 -0.041 0.000 1.136 206 R CA 1.990 58.063 56.100 -0.045 0.000 0.959 206 R CB -0.029 30.233 30.300 -0.063 0.000 0.856 206 R HN 0.524 nan 8.270 nan 0.000 0.437 207 Q N -1.100 118.663 119.800 -0.062 0.000 2.084 207 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 207 Q C 1.764 177.787 176.000 0.039 0.000 0.978 207 Q CA 1.796 57.501 55.803 -0.162 0.000 0.844 207 Q CB -0.292 28.140 28.738 -0.509 0.000 0.898 207 Q HN 0.477 nan 8.270 nan 0.000 0.426 208 W N 0.925 122.177 121.300 -0.081 0.000 2.333 208 W HA -0.236 4.425 4.660 0.001 0.000 0.316 208 W C 1.892 178.391 176.519 -0.034 0.000 1.215 208 W CA 1.577 58.905 57.345 -0.028 0.000 1.278 208 W CB -0.415 29.040 29.460 -0.009 0.000 1.154 208 W HN -0.159 nan 8.180 nan 0.000 0.486 209 V N 1.390 121.231 119.914 -0.120 0.000 2.255 209 V HA -0.360 3.761 4.120 0.001 0.000 0.247 209 V C 2.290 178.240 176.094 -0.239 0.000 1.051 209 V CA 2.299 64.445 62.300 -0.257 0.000 1.018 209 V CB -1.086 30.640 31.823 -0.162 0.000 0.641 209 V HN 0.253 nan 8.190 nan 0.000 0.445 210 I N -0.525 119.880 120.570 -0.276 0.000 2.163 210 I HA -0.341 3.829 4.170 0.001 0.000 0.243 210 I C 2.685 178.399 176.117 -0.671 0.000 1.085 210 I CA 2.024 63.028 61.300 -0.494 0.000 1.347 210 I CB -0.306 37.375 38.000 -0.532 0.000 1.044 210 I HN 0.392 nan 8.210 nan 0.000 0.408 211 Q N 0.542 120.091 119.800 -0.419 0.000 2.016 211 Q HA -0.217 4.123 4.340 0.001 0.000 0.200 211 Q C 2.179 178.035 176.000 -0.240 0.000 0.978 211 Q CA 1.440 57.135 55.803 -0.179 0.000 0.833 211 Q CB 0.123 28.923 28.738 0.103 0.000 0.895 211 Q HN 0.310 nan 8.270 nan 0.000 0.427 212 E N -0.322 119.587 120.200 -0.486 0.000 2.110 212 E HA -0.158 4.192 4.350 0.001 0.000 0.193 212 E C 1.263 177.422 176.600 -0.734 0.000 0.988 212 E CA 1.086 57.064 56.400 -0.703 0.000 0.804 212 E CB -0.006 28.949 29.700 -1.243 0.000 0.745 212 E HN 0.410 nan 8.360 nan 0.000 0.458 213 F N -0.197 119.539 119.950 -0.357 0.000 2.653 213 F HA 0.292 4.820 4.527 0.001 0.000 0.304 213 F C 0.228 175.910 175.800 -0.195 0.000 1.092 213 F CA -0.402 57.451 58.000 -0.245 0.000 1.279 213 F CB 0.271 39.119 39.000 -0.253 0.000 1.044 213 F HN -0.288 nan 8.300 nan 0.000 0.564 214 R N 1.152 121.589 120.500 -0.106 0.000 3.205 214 R HA -0.188 4.153 4.340 0.001 0.000 0.249 214 R C -0.809 175.410 176.300 -0.135 0.000 0.937 214 R CA 0.237 56.293 56.100 -0.073 0.000 0.641 214 R CB -2.363 28.016 30.300 0.131 0.000 1.114 214 R HN 0.343 nan 8.270 nan 0.000 0.451 215 L N -0.357 120.649 121.223 -0.362 0.000 2.828 215 L HA 0.190 4.531 4.340 0.001 0.000 0.233 215 L C 0.971 177.702 176.870 -0.233 0.000 1.250 215 L CA -0.331 54.378 54.840 -0.219 0.000 1.125 215 L CB -0.107 41.840 42.059 -0.186 0.000 1.432 215 L HN 0.319 nan 8.230 nan 0.000 0.444 216 W N -0.658 120.642 121.300 0.000 0.000 2.658 216 W HA 0.005 4.666 4.660 0.001 0.000 0.263 216 W C 1.687 178.201 176.519 -0.007 0.000 1.274 216 W CA -0.149 57.192 57.345 -0.006 0.000 1.343 216 W CB 0.175 29.610 29.460 -0.041 0.000 1.106 216 W HN 0.338 nan 8.180 nan 0.000 0.615 217 D N 0.036 120.543 120.400 0.179 0.000 2.219 217 D HA -0.131 4.510 4.640 0.001 0.000 0.205 217 D C 1.325 177.670 176.300 0.076 0.000 0.970 217 D CA 1.135 55.201 54.000 0.110 0.000 0.851 217 D CB -0.296 40.546 40.800 0.070 0.000 0.943 217 D HN 0.199 nan 8.370 nan 0.000 0.488 218 N N -0.020 118.720 118.700 0.067 0.000 2.184 218 N HA -0.026 4.715 4.740 0.001 0.000 0.206 218 N C 1.307 176.874 175.510 0.096 0.000 1.151 218 N CA 0.047 53.132 53.050 0.058 0.000 0.878 218 N CB 0.849 39.351 38.487 0.025 0.000 1.014 218 N HN 0.076 nan 8.380 nan 0.000 0.512 219 E N 0.966 121.243 120.200 0.128 0.000 2.107 219 E HA -0.017 4.334 4.350 0.001 0.000 0.191 219 E C 1.686 178.406 176.600 0.201 0.000 0.982 219 E CA 0.524 57.040 56.400 0.193 0.000 0.809 219 E CB -0.114 29.725 29.700 0.232 0.000 0.756 219 E HN 0.092 nan 8.360 nan 0.000 0.459 220 L N 1.045 122.343 121.223 0.126 0.000 2.046 220 L HA -0.170 4.171 4.340 0.001 0.000 0.208 220 L C 2.369 179.249 176.870 0.018 0.000 1.077 220 L CA 2.053 56.922 54.840 0.048 0.000 0.747 220 L CB -0.768 41.290 42.059 -0.001 0.000 0.896 220 L HN 0.285 nan 8.230 nan 0.000 0.432 221 Q N -2.014 117.813 119.800 0.045 0.000 2.084 221 Q HA -0.300 4.041 4.340 0.001 0.000 0.202 221 Q C 2.284 178.328 176.000 0.073 0.000 0.978 221 Q CA 2.081 57.905 55.803 0.035 0.000 0.844 221 Q CB -0.415 28.351 28.738 0.047 0.000 0.898 221 Q HN 0.616 nan 8.270 nan 0.000 0.426 222 Y N 0.209 120.511 120.300 0.003 0.000 2.181 222 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 222 Y C 1.972 177.885 175.900 0.021 0.000 1.146 222 Y CA 1.366 59.477 58.100 0.019 0.000 1.164 222 Y CB -0.290 38.196 38.460 0.043 0.000 0.982 222 Y HN -0.042 nan 8.280 nan 0.000 0.515 223 V N 0.433 120.342 119.914 -0.008 0.000 2.343 223 V HA -0.295 3.825 4.120 0.001 0.000 0.247 223 V C 2.015 177.970 176.094 -0.231 0.000 1.051 223 V CA 2.248 64.465 62.300 -0.139 0.000 1.036 223 V CB -0.623 31.147 31.823 -0.089 0.000 0.654 223 V HN 0.364 nan 8.190 nan 0.000 0.451 224 D N -0.694 119.595 120.400 -0.185 0.000 2.144 224 D HA -0.196 4.445 4.640 0.001 0.000 0.199 224 D C 2.156 178.362 176.300 -0.156 0.000 0.984 224 D CA 1.328 55.214 54.000 -0.191 0.000 0.834 224 D CB -0.211 40.494 40.800 -0.159 0.000 0.955 224 D HN 0.540 nan 8.370 nan 0.000 0.465 225 Q N 0.235 119.944 119.800 -0.152 0.000 2.050 225 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 225 Q C 2.288 178.182 176.000 -0.176 0.000 0.980 225 Q CA 0.975 56.694 55.803 -0.139 0.000 0.840 225 Q CB -0.096 28.570 28.738 -0.119 0.000 0.898 225 Q HN 0.289 nan 8.270 nan 0.000 0.424 226 L N 0.441 121.500 121.223 -0.275 0.000 2.156 226 L HA -0.144 4.196 4.340 0.001 0.000 0.208 226 L C 2.423 179.195 176.870 -0.164 0.000 1.095 226 L CA 0.491 55.200 54.840 -0.218 0.000 0.770 226 L CB -0.325 41.588 42.059 -0.244 0.000 0.914 226 L HN 0.322 nan 8.230 nan 0.000 0.439 227 L N -0.503 120.592 121.223 -0.213 0.000 2.141 227 L HA -0.178 4.163 4.340 0.001 0.000 0.209 227 L C 2.758 179.569 176.870 -0.100 0.000 1.094 227 L CA 0.930 55.642 54.840 -0.213 0.000 0.763 227 L CB -0.452 41.402 42.059 -0.343 0.000 0.908 227 L HN 0.219 nan 8.230 nan 0.000 0.437 228 K N 0.508 120.859 120.400 -0.081 0.000 2.009 228 K HA -0.205 4.116 4.320 0.001 0.000 0.210 228 K C 1.940 178.522 176.600 -0.029 0.000 1.049 228 K CA 1.654 57.917 56.287 -0.040 0.000 0.929 228 K CB -0.163 32.313 32.500 -0.039 0.000 0.714 228 K HN 0.432 nan 8.250 nan 0.000 0.440 229 E N 0.063 120.239 120.200 -0.040 0.000 2.077 229 E HA -0.148 4.203 4.350 0.001 0.000 0.193 229 E C 0.248 176.846 176.600 -0.004 0.000 0.989 229 E CA 0.862 57.250 56.400 -0.021 0.000 0.800 229 E CB 0.119 29.803 29.700 -0.026 0.000 0.746 229 E HN 0.134 nan 8.360 nan 0.000 0.452 230 D N -0.549 119.847 120.400 -0.006 0.000 2.318 230 D HA -0.001 4.640 4.640 0.001 0.000 0.233 230 D C -0.219 176.105 176.300 0.040 0.000 1.348 230 D CA -0.194 53.821 54.000 0.024 0.000 0.983 230 D CB 1.386 42.207 40.800 0.035 0.000 1.416 230 D HN -0.094 nan 8.370 nan 0.000 0.558 231 V N 4.598 124.551 119.914 0.066 0.000 3.305 231 V HA 0.032 4.153 4.120 0.001 0.000 0.269 231 V C 1.561 177.836 176.094 0.301 0.000 1.157 231 V CA 1.267 63.651 62.300 0.140 0.000 1.157 231 V CB -0.380 31.520 31.823 0.128 0.000 0.772 231 V HN 0.400 nan 8.190 nan 0.000 0.498 232 R N 0.616 121.227 120.500 0.185 0.000 2.334 232 R HA 0.129 4.470 4.340 0.001 0.000 0.220 232 R C 0.628 177.033 176.300 0.175 0.000 0.917 232 R CA -0.138 56.064 56.100 0.169 0.000 1.073 232 R CB -0.183 30.177 30.300 0.099 0.000 1.056 232 R HN 0.355 nan 8.270 nan 0.000 0.506 233 N N 1.515 120.328 118.700 0.187 0.000 2.448 233 N HA -0.043 4.697 4.740 0.001 0.000 0.250 233 N C 0.364 175.977 175.510 0.171 0.000 1.136 233 N CA 0.156 53.280 53.050 0.124 0.000 0.953 233 N CB 0.608 39.129 38.487 0.058 0.000 1.251 233 N HN 0.021 nan 8.380 nan 0.000 0.502 234 N N 1.667 120.443 118.700 0.126 0.000 2.223 234 N HA -0.103 4.638 4.740 0.001 0.000 0.185 234 N C 1.116 176.610 175.510 -0.026 0.000 1.016 234 N CA 1.247 54.358 53.050 0.103 0.000 0.863 234 N CB 0.263 38.767 38.487 0.029 0.000 0.983 234 N HN 0.368 nan 8.380 nan 0.000 0.429 235 S N -0.992 114.605 115.700 -0.173 0.000 2.382 235 S HA -0.080 4.390 4.470 0.001 0.000 0.228 235 S C 1.927 176.069 174.600 -0.764 0.000 1.027 235 S CA 1.012 58.883 58.200 -0.548 0.000 0.991 235 S CB -0.192 62.560 63.200 -0.748 0.000 0.823 235 S HN 0.187 nan 8.310 nan 0.000 0.469 236 V N -0.226 119.389 119.914 -0.498 0.000 2.379 236 V HA -0.107 4.013 4.120 0.001 0.000 0.245 236 V C 1.841 177.728 176.094 -0.345 0.000 1.044 236 V CA 1.182 63.197 62.300 -0.475 0.000 1.036 236 V CB -0.822 30.815 31.823 -0.310 0.000 0.664 236 V HN 0.568 nan 8.190 nan 0.000 0.453 237 W N 0.723 121.877 121.300 -0.242 0.000 2.363 237 W HA -0.181 4.480 4.660 0.001 0.000 0.296 237 W C 2.479 178.925 176.519 -0.122 0.000 1.212 237 W CA 1.716 58.923 57.345 -0.229 0.000 1.260 237 W CB -0.580 28.761 29.460 -0.200 0.000 1.131 237 W HN 0.319 nan 8.180 nan 0.000 0.530 238 N N 0.164 118.897 118.700 0.056 0.000 2.188 238 N HA -0.234 4.507 4.740 0.001 0.000 0.184 238 N C 1.742 177.293 175.510 0.068 0.000 1.018 238 N CA 1.608 54.684 53.050 0.043 0.000 0.858 238 N CB -0.306 38.123 38.487 -0.098 0.000 0.989 238 N HN 0.035 nan 8.380 nan 0.000 0.426 239 Q N 0.705 120.437 119.800 -0.114 0.000 2.119 239 Q HA -0.036 4.304 4.340 0.001 0.000 0.201 239 Q C 2.076 178.208 176.000 0.220 0.000 0.972 239 Q CA 1.270 57.096 55.803 0.038 0.000 0.847 239 Q CB -0.201 28.464 28.738 -0.122 0.000 0.903 239 Q HN 0.333 nan 8.270 nan 0.000 0.433 240 R N -0.986 119.569 120.500 0.092 0.000 2.083 240 R HA -0.213 4.128 4.340 0.001 0.000 0.237 240 R C 2.325 178.802 176.300 0.296 0.000 1.137 240 R CA 1.695 57.853 56.100 0.097 0.000 0.951 240 R CB -0.474 29.756 30.300 -0.117 0.000 0.851 240 R HN 0.486 nan 8.270 nan 0.000 0.434 241 H N -0.387 118.900 119.070 0.361 0.000 2.423 241 H HA -0.166 4.390 4.556 0.001 0.000 0.297 241 H C 1.763 177.320 175.328 0.381 0.000 1.075 241 H CA 1.762 58.105 56.048 0.493 0.000 1.342 241 H CB -0.191 29.848 29.762 0.461 0.000 1.395 241 H HN 0.273 nan 8.280 nan 0.000 0.530 242 F N 0.789 120.960 119.950 0.368 0.000 2.146 242 F HA -0.147 4.381 4.527 0.001 0.000 0.298 242 F C 2.280 178.233 175.800 0.255 0.000 1.096 242 F CA 1.182 59.368 58.000 0.309 0.000 1.275 242 F CB -0.605 38.551 39.000 0.261 0.000 1.008 242 F HN -0.058 nan 8.300 nan 0.000 0.480 243 V N 0.937 120.974 119.914 0.205 0.000 2.307 243 V HA -0.292 3.828 4.120 0.001 0.000 0.245 243 V C 2.435 178.420 176.094 -0.182 0.000 1.045 243 V CA 2.201 64.543 62.300 0.069 0.000 1.024 243 V CB -0.575 31.373 31.823 0.209 0.000 0.651 243 V HN 0.365 nan 8.190 nan 0.000 0.449 244 I N -0.288 120.190 120.570 -0.155 0.000 2.252 244 I HA -0.210 3.961 4.170 0.001 0.000 0.245 244 I C 2.620 178.475 176.117 -0.436 0.000 1.102 244 I CA 1.416 62.504 61.300 -0.354 0.000 1.385 244 I CB -0.460 37.243 38.000 -0.495 0.000 1.064 244 I HN 0.218 nan 8.210 nan 0.000 0.414 245 S N 0.619 116.144 115.700 -0.291 0.000 2.387 245 S HA -0.171 4.299 4.470 0.001 0.000 0.230 245 S C 1.595 176.020 174.600 -0.292 0.000 1.035 245 S CA 1.401 59.489 58.200 -0.186 0.000 1.014 245 S CB -0.283 62.914 63.200 -0.005 0.000 0.836 245 S HN 0.464 nan 8.310 nan 0.000 0.466 246 N N -0.088 118.315 118.700 -0.494 0.000 2.236 246 N HA 0.078 4.818 4.740 0.001 0.000 0.196 246 N C 1.106 176.121 175.510 -0.825 0.000 1.114 246 N CA 0.757 53.383 53.050 -0.707 0.000 0.859 246 N CB 0.676 38.487 38.487 -1.127 0.000 0.982 246 N HN 0.579 nan 8.380 nan 0.000 0.493 247 T N -2.108 112.068 114.554 -0.630 0.000 3.422 247 T HA -0.010 4.340 4.350 0.001 0.000 0.192 247 T C 2.052 176.551 174.700 -0.335 0.000 0.857 247 T CA 0.878 62.675 62.100 -0.504 0.000 1.400 247 T CB -0.765 67.853 68.868 -0.416 0.000 1.864 247 T HN 0.023 nan 8.240 nan 0.000 0.415 248 T N -0.473 113.903 114.554 -0.296 0.000 2.857 248 T HA 0.424 4.774 4.350 0.001 0.000 0.266 248 T C 1.476 176.033 174.700 -0.239 0.000 1.048 248 T CA 0.838 62.795 62.100 -0.239 0.000 1.139 248 T CB -1.265 67.470 68.868 -0.221 0.000 0.874 248 T HN 1.619 nan 8.240 nan 0.000 0.455 249 G N 0.260 108.869 108.800 -0.318 0.000 2.757 249 G HA2 -0.144 3.817 3.960 0.001 0.000 0.638 249 G HA3 -0.144 3.817 3.960 0.001 0.000 0.638 249 G C -0.283 174.420 174.900 -0.328 0.000 1.344 249 G CA -0.210 44.737 45.100 -0.255 0.000 0.855 249 G HN 0.367 nan 8.290 nan 0.000 0.537 250 Y N 0.122 120.365 120.300 -0.095 0.000 2.507 250 Y HA 0.369 4.920 4.550 0.001 0.000 0.254 250 Y C 2.633 178.513 175.900 -0.032 0.000 1.171 250 Y CA 0.866 58.923 58.100 -0.072 0.000 1.238 250 Y CB 1.041 39.450 38.460 -0.085 0.000 1.148 250 Y HN 0.429 nan 8.280 nan 0.000 0.525 251 S N -0.673 115.070 115.700 0.072 0.000 2.425 251 S HA -0.118 4.353 4.470 0.001 0.000 0.225 251 S C 0.372 174.990 174.600 0.029 0.000 1.024 251 S CA 0.193 58.426 58.200 0.055 0.000 0.951 251 S CB -0.268 62.952 63.200 0.032 0.000 0.796 251 S HN 0.449 nan 8.310 nan 0.000 0.498 252 D N 1.636 122.031 120.400 -0.009 0.000 2.455 252 D HA -0.025 4.616 4.640 0.001 0.000 0.265 252 D C 1.284 177.587 176.300 0.005 0.000 1.284 252 D CA 0.180 54.168 54.000 -0.019 0.000 0.944 252 D CB 0.444 41.209 40.800 -0.058 0.000 1.121 252 D HN 0.119 nan 8.370 nan 0.000 0.525 253 R N 3.341 123.854 120.500 0.021 0.000 2.103 253 R HA -0.230 4.110 4.340 0.001 0.000 0.242 253 R C 2.078 178.395 176.300 0.028 0.000 1.142 253 R CA 1.398 57.522 56.100 0.040 0.000 0.960 253 R CB -0.427 29.897 30.300 0.040 0.000 0.858 253 R HN 0.569 nan 8.270 nan 0.000 0.439 254 A N 0.811 123.636 122.820 0.008 0.000 1.883 254 A HA -0.134 4.187 4.320 0.001 0.000 0.217 254 A C 2.445 180.026 177.584 -0.005 0.000 1.186 254 A CA 1.601 53.639 52.037 0.001 0.000 0.624 254 A CB -0.606 18.387 19.000 -0.011 0.000 0.822 254 A HN 0.124 nan 8.150 nan 0.000 0.444 255 V N -0.307 119.592 119.914 -0.025 0.000 2.261 255 V HA -0.229 3.892 4.120 0.001 0.000 0.246 255 V C 2.491 178.585 176.094 0.001 0.000 1.047 255 V CA 1.962 64.233 62.300 -0.048 0.000 1.015 255 V CB -0.830 30.919 31.823 -0.124 0.000 0.642 255 V HN 0.595 nan 8.190 nan 0.000 0.446 256 L N 0.646 121.893 121.223 0.039 0.000 2.043 256 L HA -0.208 4.133 4.340 0.001 0.000 0.212 256 L C 2.418 179.327 176.870 0.064 0.000 1.075 256 L CA 2.585 57.485 54.840 0.100 0.000 0.752 256 L CB -0.790 41.334 42.059 0.108 0.000 0.891 256 L HN 0.516 nan 8.230 nan 0.000 0.432 257 E N -0.202 120.026 120.200 0.046 0.000 2.031 257 E HA -0.280 4.071 4.350 0.001 0.000 0.193 257 E C 2.471 179.098 176.600 0.045 0.000 0.994 257 E CA 1.689 58.112 56.400 0.038 0.000 0.800 257 E CB -0.417 29.304 29.700 0.034 0.000 0.752 257 E HN 0.440 nan 8.360 nan 0.000 0.447 258 R N 0.068 120.593 120.500 0.042 0.000 2.096 258 R HA -0.197 4.144 4.340 0.001 0.000 0.240 258 R C 2.056 178.419 176.300 0.106 0.000 1.139 258 R CA 1.846 57.976 56.100 0.050 0.000 0.952 258 R CB -0.211 30.096 30.300 0.012 0.000 0.854 258 R HN 0.219 nan 8.270 nan 0.000 0.436 259 E N -0.002 120.275 120.200 0.129 0.000 2.077 259 E HA -0.130 4.221 4.350 0.001 0.000 0.193 259 E C 2.071 178.829 176.600 0.265 0.000 0.989 259 E CA 1.143 57.692 56.400 0.249 0.000 0.800 259 E CB -0.164 29.725 29.700 0.315 0.000 0.746 259 E HN 0.222 nan 8.360 nan 0.000 0.452 260 V N 1.668 121.659 119.914 0.128 0.000 2.358 260 V HA -0.215 3.906 4.120 0.001 0.000 0.246 260 V C 2.456 178.574 176.094 0.041 0.000 1.047 260 V CA 1.334 63.663 62.300 0.049 0.000 1.035 260 V CB -0.393 31.408 31.823 -0.037 0.000 0.658 260 V HN 0.178 nan 8.190 nan 0.000 0.452 261 Q N -0.686 119.150 119.800 0.060 0.000 2.061 261 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 261 Q C 2.156 178.193 176.000 0.062 0.000 0.984 261 Q CA 2.241 58.067 55.803 0.038 0.000 0.846 261 Q CB -0.642 28.125 28.738 0.048 0.000 0.902 261 Q HN 0.778 nan 8.270 nan 0.000 0.421 262 Y N 1.718 122.029 120.300 0.019 0.000 2.128 262 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 262 Y C 2.285 178.220 175.900 0.057 0.000 1.154 262 Y CA 2.160 60.280 58.100 0.033 0.000 1.149 262 Y CB -0.441 38.050 38.460 0.052 0.000 0.976 262 Y HN 0.094 nan 8.280 nan 0.000 0.505 263 T N 1.373 115.990 114.554 0.105 0.000 2.674 263 T HA -0.213 4.137 4.350 0.001 0.000 0.265 263 T C 2.055 176.607 174.700 -0.247 0.000 1.039 263 T CA 1.932 64.027 62.100 -0.008 0.000 1.150 263 T CB -0.728 68.216 68.868 0.128 0.000 0.864 263 T HN 0.329 nan 8.240 nan 0.000 0.427 264 L N 0.780 121.862 121.223 -0.234 0.000 2.081 264 L HA -0.153 4.188 4.340 0.001 0.000 0.212 264 L C 2.838 179.535 176.870 -0.289 0.000 1.080 264 L CA 1.266 55.919 54.840 -0.311 0.000 0.754 264 L CB -0.517 41.403 42.059 -0.231 0.000 0.893 264 L HN 0.216 nan 8.230 nan 0.000 0.433 265 E N 0.066 120.127 120.200 -0.231 0.000 2.077 265 E HA -0.216 4.135 4.350 0.001 0.000 0.193 265 E C 2.178 178.624 176.600 -0.256 0.000 0.989 265 E CA 1.475 57.745 56.400 -0.217 0.000 0.800 265 E CB -0.018 29.582 29.700 -0.166 0.000 0.746 265 E HN 0.238 nan 8.360 nan 0.000 0.452 266 M N -0.267 119.134 119.600 -0.331 0.000 2.200 266 M HA -0.013 4.468 4.480 0.001 0.000 0.265 266 M C 2.371 178.530 176.300 -0.235 0.000 1.066 266 M CA 0.959 56.099 55.300 -0.268 0.000 1.127 266 M CB -0.696 31.759 32.600 -0.242 0.000 1.379 266 M HN 0.177 nan 8.290 nan 0.000 0.420 267 I N 0.148 120.505 120.570 -0.356 0.000 2.264 267 I HA -0.324 3.846 4.170 0.001 0.000 0.248 267 I C 2.274 178.237 176.117 -0.257 0.000 1.111 267 I CA 1.330 62.375 61.300 -0.424 0.000 1.382 267 I CB -0.372 37.159 38.000 -0.782 0.000 1.060 267 I HN 0.320 nan 8.210 nan 0.000 0.418 268 K N 0.304 120.538 120.400 -0.277 0.000 2.057 268 K HA -0.151 4.170 4.320 0.001 0.000 0.206 268 K C 1.938 178.499 176.600 -0.066 0.000 1.050 268 K CA 1.164 57.292 56.287 -0.265 0.000 0.935 268 K CB -0.110 32.209 32.500 -0.300 0.000 0.715 268 K HN 0.066 nan 8.250 nan 0.000 0.439 269 L N -0.019 121.163 121.223 -0.069 0.000 2.083 269 L HA -0.096 4.244 4.340 0.001 0.000 0.209 269 L C 0.623 177.513 176.870 0.034 0.000 1.083 269 L CA 1.407 56.242 54.840 -0.008 0.000 0.752 269 L CB 0.004 42.044 42.059 -0.033 0.000 0.899 269 L HN -0.094 nan 8.230 nan 0.000 0.433 270 V N -0.189 119.737 119.914 0.021 0.000 2.554 270 V HA 0.205 4.326 4.120 0.001 0.000 0.258 270 V C -1.635 174.518 176.094 0.099 0.000 0.919 270 V CA -0.758 61.587 62.300 0.074 0.000 0.910 270 V CB 0.975 32.837 31.823 0.064 0.000 1.100 270 V HN 0.029 nan 8.190 nan 0.000 0.491 271 P HA -0.164 nan 4.420 nan 0.000 0.218 271 P C 0.791 178.209 177.300 0.197 0.000 1.146 271 P CA 1.564 64.753 63.100 0.148 0.000 0.813 271 P CB 0.202 31.955 31.700 0.089 0.000 0.778 272 H N -2.183 117.067 119.070 0.299 0.000 2.517 272 H HA 0.143 4.699 4.556 0.001 0.000 0.282 272 H C 0.557 176.035 175.328 0.249 0.000 1.023 272 H CA -0.358 55.904 56.048 0.357 0.000 1.169 272 H CB -0.495 29.420 29.762 0.255 0.000 1.454 272 H HN 0.031 nan 8.280 nan 0.000 0.556 273 N N 1.396 120.227 118.700 0.219 0.000 2.415 273 N HA -0.059 4.681 4.740 0.001 0.000 0.246 273 N C 1.058 176.518 175.510 -0.083 0.000 1.078 273 N CA 0.035 53.117 53.050 0.054 0.000 0.942 273 N CB 0.811 39.314 38.487 0.027 0.000 1.140 273 N HN 0.383 nan 8.380 nan 0.000 0.501 274 E N 2.329 122.369 120.200 -0.267 0.000 2.204 274 E HA -0.139 4.211 4.350 0.001 0.000 0.194 274 E C 0.886 177.318 176.600 -0.280 0.000 0.989 274 E CA 0.797 56.910 56.400 -0.477 0.000 0.824 274 E CB 0.189 29.559 29.700 -0.550 0.000 0.756 274 E HN 0.636 nan 8.360 nan 0.000 0.477 275 S N 0.440 115.957 115.700 -0.305 0.000 2.353 275 S HA -0.224 4.247 4.470 0.001 0.000 0.222 275 S C 2.029 176.141 174.600 -0.814 0.000 1.035 275 S CA 1.168 59.073 58.200 -0.491 0.000 1.025 275 S CB -0.382 62.501 63.200 -0.528 0.000 0.902 275 S HN 0.525 nan 8.310 nan 0.000 0.440 276 A N 0.618 122.878 122.820 -0.935 0.000 1.865 276 A HA -0.176 4.145 4.320 0.001 0.000 0.217 276 A C 1.861 179.096 177.584 -0.583 0.000 1.191 276 A CA 1.685 53.103 52.037 -1.033 0.000 0.623 276 A CB -1.266 17.291 19.000 -0.739 0.000 0.826 276 A HN 0.688 nan 8.150 nan 0.000 0.444 277 W N 0.402 121.477 121.300 -0.374 0.000 2.321 277 W HA -0.197 4.464 4.660 0.001 0.000 0.306 277 W C 2.184 178.646 176.519 -0.095 0.000 1.217 277 W CA 1.296 58.510 57.345 -0.219 0.000 1.257 277 W CB -0.353 28.986 29.460 -0.202 0.000 1.145 277 W HN 0.354 nan 8.180 nan 0.000 0.509 278 N N -1.092 117.643 118.700 0.059 0.000 2.244 278 N HA -0.205 4.536 4.740 0.001 0.000 0.183 278 N C 1.351 176.886 175.510 0.041 0.000 1.016 278 N CA 1.327 54.406 53.050 0.049 0.000 0.866 278 N CB -1.109 37.365 38.487 -0.022 0.000 0.980 278 N HN 0.223 nan 8.380 nan 0.000 0.430 279 Y N 1.365 121.556 120.300 -0.182 0.000 2.163 279 Y HA -0.089 4.462 4.550 0.001 0.000 0.288 279 Y C 2.231 178.115 175.900 -0.026 0.000 1.136 279 Y CA 0.929 58.971 58.100 -0.097 0.000 1.147 279 Y CB -0.544 37.816 38.460 -0.167 0.000 0.987 279 Y HN -0.031 nan 8.280 nan 0.000 0.509 280 L N 1.016 122.212 121.223 -0.044 0.000 2.012 280 L HA -0.210 4.131 4.340 0.001 0.000 0.210 280 L C 2.477 179.383 176.870 0.060 0.000 1.073 280 L CA 2.370 57.170 54.840 -0.065 0.000 0.748 280 L CB -0.841 41.140 42.059 -0.130 0.000 0.891 280 L HN 0.252 nan 8.230 nan 0.000 0.431 281 K N -1.034 119.510 120.400 0.240 0.000 2.057 281 K HA -0.103 4.217 4.320 0.001 0.000 0.206 281 K C 2.011 178.600 176.600 -0.018 0.000 1.050 281 K CA 1.339 57.736 56.287 0.182 0.000 0.935 281 K CB -0.638 31.970 32.500 0.180 0.000 0.715 281 K HN 0.451 nan 8.250 nan 0.000 0.439 282 G N 1.884 110.644 108.800 -0.066 0.000 2.440 282 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 282 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 282 G C 1.462 176.239 174.900 -0.204 0.000 1.154 282 G CA 1.181 46.204 45.100 -0.128 0.000 0.767 282 G HN 0.555 nan 8.290 nan 0.000 0.552 283 I N -2.373 117.995 120.570 -0.337 0.000 3.578 283 I HA 0.333 4.504 4.170 0.001 0.000 0.295 283 I C 1.740 177.688 176.117 -0.280 0.000 1.280 283 I CA 0.497 61.521 61.300 -0.460 0.000 1.347 283 I CB 0.033 37.607 38.000 -0.710 0.000 1.051 283 I HN 0.075 nan 8.210 nan 0.000 0.460 284 L N 0.835 121.949 121.223 -0.181 0.000 2.672 284 L HA 0.123 4.463 4.340 0.001 0.000 0.236 284 L C 2.520 179.394 176.870 0.007 0.000 1.092 284 L CA 0.246 55.007 54.840 -0.132 0.000 0.887 284 L CB -0.113 41.834 42.059 -0.186 0.000 1.168 284 L HN 0.326 nan 8.230 nan 0.000 0.502 285 Q N -0.489 119.295 119.800 -0.027 0.000 2.378 285 Q HA -0.122 4.219 4.340 0.001 0.000 0.205 285 Q C 0.829 176.839 176.000 0.015 0.000 0.954 285 Q CA 1.029 56.827 55.803 -0.009 0.000 0.901 285 Q CB 0.051 28.762 28.738 -0.045 0.000 0.981 285 Q HN 0.271 nan 8.270 nan 0.000 0.483 286 D N 0.958 121.367 120.400 0.015 0.000 2.120 286 D HA -0.048 4.592 4.640 0.001 0.000 0.202 286 D C 1.857 178.186 176.300 0.049 0.000 0.972 286 D CA 0.708 54.723 54.000 0.026 0.000 0.837 286 D CB 0.141 40.952 40.800 0.019 0.000 0.989 286 D HN 0.107 nan 8.370 nan 0.000 0.469 287 R N 0.054 120.606 120.500 0.087 0.000 2.148 287 R HA 0.180 4.521 4.340 0.001 0.000 0.227 287 R C 0.815 177.159 176.300 0.072 0.000 1.103 287 R CA 0.770 56.924 56.100 0.091 0.000 0.983 287 R CB -0.646 29.745 30.300 0.150 0.000 0.874 287 R HN 0.216 nan 8.270 nan 0.000 0.451 288 G N -0.198 108.671 108.800 0.114 0.000 3.226 288 G HA2 -0.134 3.827 3.960 0.001 0.000 0.685 288 G HA3 -0.134 3.827 3.960 0.001 0.000 0.685 288 G C 0.435 175.427 174.900 0.155 0.000 1.207 288 G CA -0.545 44.604 45.100 0.082 0.000 0.877 288 G HN 0.117 nan 8.290 nan 0.000 0.585 289 L N 1.567 122.861 121.223 0.119 0.000 2.042 289 L HA -0.146 4.194 4.340 0.001 0.000 0.210 289 L C 3.117 180.094 176.870 0.179 0.000 1.076 289 L CA 2.327 57.265 54.840 0.164 0.000 0.749 289 L CB -0.429 41.640 42.059 0.016 0.000 0.893 289 L HN 0.923 nan 8.230 nan 0.000 0.432 290 S N -0.618 115.128 115.700 0.078 0.000 2.547 290 S HA -0.190 4.281 4.470 0.001 0.000 0.235 290 S C 1.921 176.515 174.600 -0.010 0.000 0.980 290 S CA 0.548 58.774 58.200 0.044 0.000 0.941 290 S CB -0.440 62.771 63.200 0.019 0.000 0.763 290 S HN 0.408 nan 8.310 nan 0.000 0.532 291 R N 0.100 120.550 120.500 -0.084 0.000 2.276 291 R HA 0.061 4.402 4.340 0.001 0.000 0.203 291 R C -0.580 175.424 176.300 -0.494 0.000 1.017 291 R CA 0.513 56.415 56.100 -0.330 0.000 1.010 291 R CB 0.036 30.039 30.300 -0.496 0.000 0.900 291 R HN 0.545 nan 8.270 nan 0.000 0.469 292 Y N 0.530 120.845 120.300 0.025 0.000 2.842 292 Y HA 0.333 4.884 4.550 0.001 0.000 0.334 292 Y C -1.693 174.229 175.900 0.035 0.000 1.019 292 Y CA -2.630 55.489 58.100 0.031 0.000 1.258 292 Y CB 1.534 40.018 38.460 0.041 0.000 1.106 292 Y HN 0.070 nan 8.280 nan 0.000 0.545 293 P HA -0.057 nan 4.420 nan 0.000 0.229 293 P C 0.604 177.956 177.300 0.086 0.000 1.160 293 P CA 1.051 64.200 63.100 0.082 0.000 0.777 293 P CB 0.599 32.324 31.700 0.043 0.000 0.814 294 N N -0.359 118.398 118.700 0.096 0.000 2.457 294 N HA -0.047 4.693 4.740 0.001 0.000 0.180 294 N C 1.607 177.160 175.510 0.072 0.000 1.050 294 N CA 0.251 53.346 53.050 0.074 0.000 0.906 294 N CB -0.860 37.667 38.487 0.065 0.000 0.968 294 N HN 0.062 nan 8.380 nan 0.000 0.445 295 L N 1.013 122.296 121.223 0.100 0.000 1.989 295 L HA -0.122 4.219 4.340 0.001 0.000 0.211 295 L C 2.067 178.983 176.870 0.076 0.000 1.071 295 L CA 1.250 56.143 54.840 0.089 0.000 0.749 295 L CB -1.111 41.038 42.059 0.150 0.000 0.890 295 L HN 0.107 nan 8.230 nan 0.000 0.431 296 L N 0.193 121.466 121.223 0.083 0.000 1.978 296 L HA -0.295 4.046 4.340 0.001 0.000 0.218 296 L C 2.298 179.200 176.870 0.052 0.000 1.075 296 L CA 2.075 56.949 54.840 0.058 0.000 0.767 296 L CB -1.291 40.803 42.059 0.058 0.000 0.890 296 L HN 0.459 nan 8.230 nan 0.000 0.434 297 N N -0.659 118.074 118.700 0.054 0.000 2.223 297 N HA -0.187 4.554 4.740 0.001 0.000 0.185 297 N C 1.721 177.252 175.510 0.034 0.000 1.016 297 N CA 1.420 54.498 53.050 0.047 0.000 0.863 297 N CB -0.217 38.296 38.487 0.044 0.000 0.983 297 N HN 0.641 nan 8.380 nan 0.000 0.429 298 Q N 0.404 120.219 119.800 0.026 0.000 2.230 298 Q HA 0.059 4.399 4.340 0.001 0.000 0.202 298 Q C 2.097 178.096 176.000 -0.001 0.000 0.963 298 Q CA 0.572 56.378 55.803 0.005 0.000 0.866 298 Q CB 0.110 28.842 28.738 -0.011 0.000 0.931 298 Q HN 0.401 nan 8.270 nan 0.000 0.452 299 L N 0.001 121.233 121.223 0.015 0.000 2.127 299 L HA -0.105 4.236 4.340 0.001 0.000 0.203 299 L C 2.200 179.099 176.870 0.050 0.000 1.080 299 L CA 0.581 55.440 54.840 0.031 0.000 0.768 299 L CB -0.285 41.804 42.059 0.050 0.000 0.924 299 L HN 0.217 nan 8.230 nan 0.000 0.444 300 L N -0.139 121.111 121.223 0.046 0.000 2.127 300 L HA -0.238 4.103 4.340 0.001 0.000 0.211 300 L C 1.495 178.395 176.870 0.050 0.000 1.089 300 L CA 0.962 55.832 54.840 0.050 0.000 0.757 300 L CB -0.555 41.537 42.059 0.055 0.000 0.899 300 L HN 0.278 nan 8.230 nan 0.000 0.434 301 D N -0.303 120.124 120.400 0.044 0.000 2.371 301 D HA -0.001 4.639 4.640 0.001 0.000 0.234 301 D C 1.790 178.132 176.300 0.071 0.000 1.049 301 D CA 0.751 54.779 54.000 0.047 0.000 0.907 301 D CB 0.247 41.066 40.800 0.032 0.000 0.891 301 D HN 0.359 nan 8.370 nan 0.000 0.531 302 L N -0.331 120.943 121.223 0.085 0.000 2.701 302 L HA 0.075 4.416 4.340 0.001 0.000 0.238 302 L C 2.119 179.081 176.870 0.154 0.000 1.106 302 L CA -0.123 54.812 54.840 0.157 0.000 0.898 302 L CB 0.236 42.358 42.059 0.105 0.000 1.188 302 L HN -0.162 nan 8.230 nan 0.000 0.508 303 Q N 0.956 120.810 119.800 0.090 0.000 2.047 303 Q HA -0.226 4.115 4.340 0.001 0.000 0.211 303 Q C -0.323 175.703 176.000 0.043 0.000 1.005 303 Q CA 2.137 57.974 55.803 0.056 0.000 0.866 303 Q CB -1.505 27.255 28.738 0.037 0.000 0.938 303 Q HN 0.371 nan 8.270 nan 0.000 0.414 304 P HA -0.156 nan 4.420 nan 0.000 0.212 304 P C 1.152 178.440 177.300 -0.021 0.000 1.174 304 P CA 2.472 65.579 63.100 0.013 0.000 0.934 304 P CB -0.155 31.557 31.700 0.021 0.000 0.791 305 S N -3.906 111.759 115.700 -0.058 0.000 2.754 305 S HA 0.208 4.679 4.470 0.001 0.000 0.247 305 S C 0.173 174.473 174.600 -0.500 0.000 1.031 305 S CA -0.326 57.732 58.200 -0.236 0.000 1.014 305 S CB -0.917 62.108 63.200 -0.293 0.000 0.918 305 S HN 0.225 nan 8.310 nan 0.000 0.519 306 H N 0.011 119.092 119.070 0.018 0.000 3.043 306 H HA 0.427 4.983 4.556 0.001 0.000 0.244 306 H C 0.083 175.412 175.328 0.001 0.000 1.199 306 H CA -0.243 55.815 56.048 0.017 0.000 0.956 306 H CB 0.490 30.269 29.762 0.028 0.000 2.305 306 H HN 0.326 nan 8.280 nan 0.000 0.665 307 S N 1.270 117.002 115.700 0.053 0.000 2.600 307 S HA 0.582 5.053 4.470 0.001 0.000 0.265 307 S C 0.299 174.846 174.600 -0.088 0.000 1.325 307 S CA 0.328 58.528 58.200 0.000 0.000 1.002 307 S CB 0.567 63.763 63.200 -0.007 0.000 0.921 307 S HN 0.538 nan 8.310 nan 0.000 0.554 308 S N 1.437 117.056 115.700 -0.136 0.000 2.627 308 S HA 0.439 4.909 4.470 0.001 0.000 0.268 308 S C -2.809 171.624 174.600 -0.277 0.000 1.130 308 S CA -0.910 57.172 58.200 -0.197 0.000 0.819 308 S CB 1.040 64.061 63.200 -0.300 0.000 1.100 308 S HN 0.440 nan 8.310 nan 0.000 0.465 309 P HA 0.006 nan 4.420 nan 0.000 0.226 309 P C 0.872 177.908 177.300 -0.441 0.000 1.153 309 P CA 1.086 63.951 63.100 -0.391 0.000 0.777 309 P CB -0.352 31.110 31.700 -0.397 0.000 0.794 310 Y N -0.390 119.685 120.300 -0.376 0.000 2.220 310 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 310 Y C 2.666 177.993 175.900 -0.956 0.000 1.129 310 Y CA 0.256 57.949 58.100 -0.679 0.000 1.161 310 Y CB -0.960 36.835 38.460 -1.110 0.000 0.997 310 Y HN -0.147 nan 8.280 nan 0.000 0.522 311 L N -0.148 120.557 121.223 -0.863 0.000 2.093 311 L HA -0.192 4.149 4.340 0.001 0.000 0.208 311 L C 2.008 178.731 176.870 -0.244 0.000 1.085 311 L CA 1.073 55.522 54.840 -0.652 0.000 0.755 311 L CB -0.291 41.600 42.059 -0.280 0.000 0.904 311 L HN 0.189 nan 8.230 nan 0.000 0.435 312 I N 0.475 120.910 120.570 -0.226 0.000 2.226 312 I HA -0.252 3.919 4.170 0.001 0.000 0.245 312 I C 2.809 178.832 176.117 -0.157 0.000 1.100 312 I CA 1.494 62.689 61.300 -0.175 0.000 1.374 312 I CB -1.792 36.070 38.000 -0.231 0.000 1.057 312 I HN 0.348 nan 8.210 nan 0.000 0.413 313 A N 0.359 123.101 122.820 -0.129 0.000 1.930 313 A HA -0.218 4.102 4.320 0.001 0.000 0.217 313 A C 2.302 179.966 177.584 0.133 0.000 1.175 313 A CA 1.097 53.154 52.037 0.034 0.000 0.627 313 A CB -0.988 18.186 19.000 0.290 0.000 0.815 313 A HN 0.341 nan 8.150 nan 0.000 0.443 314 F N 0.493 120.414 119.950 -0.048 0.000 2.134 314 F HA -0.129 4.399 4.527 0.001 0.000 0.299 314 F C 2.016 177.780 175.800 -0.059 0.000 1.097 314 F CA 1.550 59.550 58.000 0.001 0.000 1.264 314 F CB -0.135 38.889 39.000 0.040 0.000 1.001 314 F HN 0.128 nan 8.300 nan 0.000 0.479 315 L N -0.732 120.550 121.223 0.097 0.000 2.013 315 L HA -0.283 4.057 4.340 0.001 0.000 0.212 315 L C 2.304 178.996 176.870 -0.297 0.000 1.073 315 L CA 1.235 55.977 54.840 -0.163 0.000 0.753 315 L CB -1.033 40.940 42.059 -0.142 0.000 0.890 315 L HN 0.000 nan 8.230 nan 0.000 0.432 316 V N -0.368 119.507 119.914 -0.065 0.000 2.392 316 V HA -0.286 3.835 4.120 0.001 0.000 0.249 316 V C 2.065 178.196 176.094 0.061 0.000 1.059 316 V CA 1.836 64.180 62.300 0.073 0.000 1.051 316 V CB -0.583 31.301 31.823 0.101 0.000 0.658 316 V HN 0.453 nan 8.190 nan 0.000 0.455 317 D N -0.034 120.354 120.400 -0.020 0.000 2.149 317 D HA -0.050 4.591 4.640 0.001 0.000 0.201 317 D C 2.139 178.374 176.300 -0.109 0.000 0.972 317 D CA 1.115 55.072 54.000 -0.071 0.000 0.835 317 D CB -0.063 40.608 40.800 -0.214 0.000 0.966 317 D HN 0.391 nan 8.370 nan 0.000 0.476 318 I N 0.252 120.715 120.570 -0.179 0.000 2.179 318 I HA -0.304 3.867 4.170 0.001 0.000 0.242 318 I C 2.285 178.378 176.117 -0.040 0.000 1.088 318 I CA 1.177 62.397 61.300 -0.133 0.000 1.357 318 I CB -0.443 37.456 38.000 -0.168 0.000 1.051 318 I HN 0.051 nan 8.210 nan 0.000 0.409 319 Y N 0.733 121.048 120.300 0.024 0.000 2.165 319 Y HA -0.304 4.247 4.550 0.001 0.000 0.286 319 Y C 2.732 178.636 175.900 0.006 0.000 1.155 319 Y CA 1.262 59.370 58.100 0.014 0.000 1.164 319 Y CB -0.294 38.175 38.460 0.016 0.000 0.978 319 Y HN 0.230 nan 8.280 nan 0.000 0.513 320 E N 0.623 120.927 120.200 0.172 0.000 2.058 320 E HA -0.287 4.064 4.350 0.001 0.000 0.194 320 E C 1.744 178.388 176.600 0.074 0.000 0.997 320 E CA 1.731 58.206 56.400 0.126 0.000 0.801 320 E CB -0.149 29.617 29.700 0.110 0.000 0.746 320 E HN 0.330 nan 8.360 nan 0.000 0.450 321 D N -0.353 120.074 120.400 0.046 0.000 2.117 321 D HA -0.151 4.490 4.640 0.001 0.000 0.197 321 D C 2.045 178.351 176.300 0.009 0.000 0.987 321 D CA 1.235 55.250 54.000 0.024 0.000 0.829 321 D CB -0.043 40.766 40.800 0.014 0.000 0.961 321 D HN 0.234 nan 8.370 nan 0.000 0.460 322 M N -0.429 119.188 119.600 0.030 0.000 2.106 322 M HA -0.164 4.317 4.480 0.001 0.000 0.259 322 M C 2.118 178.389 176.300 -0.049 0.000 1.068 322 M CA 1.143 56.455 55.300 0.019 0.000 1.100 322 M CB -0.275 32.375 32.600 0.083 0.000 1.351 322 M HN 0.079 nan 8.290 nan 0.000 0.404 323 L N -0.783 120.379 121.223 -0.101 0.000 2.465 323 L HA -0.131 4.210 4.340 0.001 0.000 0.224 323 L C 2.005 178.629 176.870 -0.410 0.000 1.145 323 L CA 0.574 55.224 54.840 -0.316 0.000 0.834 323 L CB -0.407 41.367 42.059 -0.475 0.000 0.944 323 L HN 0.270 nan 8.230 nan 0.000 0.451 324 E N -0.029 120.062 120.200 -0.181 0.000 2.251 324 E HA 0.010 4.361 4.350 0.001 0.000 0.194 324 E C 1.063 177.632 176.600 -0.052 0.000 0.964 324 E CA 0.283 56.634 56.400 -0.082 0.000 0.868 324 E CB 0.425 30.130 29.700 0.007 0.000 0.828 324 E HN 0.305 nan 8.360 nan 0.000 0.481 325 N N 1.657 120.327 118.700 -0.049 0.000 2.378 325 N HA 0.029 4.770 4.740 0.001 0.000 0.243 325 N C -0.902 174.583 175.510 -0.042 0.000 1.137 325 N CA 0.081 53.110 53.050 -0.035 0.000 0.862 325 N CB 0.619 39.091 38.487 -0.025 0.000 1.116 325 N HN 0.161 nan 8.380 nan 0.000 0.499 326 Q N 0.279 120.041 119.800 -0.063 0.000 2.397 326 Q HA -0.188 4.152 4.340 0.001 0.000 0.362 326 Q C 0.169 176.144 176.000 -0.042 0.000 1.324 326 Q CA 0.284 56.052 55.803 -0.059 0.000 1.063 326 Q CB -1.629 27.085 28.738 -0.040 0.000 1.185 326 Q HN 0.611 nan 8.270 nan 0.000 0.305 327 C N -0.563 118.710 119.300 -0.045 0.000 2.345 327 C HA 0.597 5.058 4.460 0.001 0.000 0.369 327 C C 0.590 175.567 174.990 -0.023 0.000 1.273 327 C CA -1.122 57.881 59.018 -0.024 0.000 2.310 327 C CB 1.021 28.755 27.740 -0.010 0.000 2.219 327 C HN 0.565 nan 8.230 nan 0.000 0.587 328 D N 1.281 121.673 120.400 -0.012 0.000 2.362 328 D HA 0.155 4.795 4.640 0.001 0.000 0.242 328 D C 0.268 176.558 176.300 -0.016 0.000 1.132 328 D CA 0.638 54.630 54.000 -0.012 0.000 0.907 328 D CB 0.070 40.867 40.800 -0.005 0.000 1.195 328 D HN 0.699 nan 8.370 nan 0.000 0.429 329 N N 0.497 119.186 118.700 -0.019 0.000 2.754 329 N HA -0.198 4.543 4.740 0.001 0.000 0.248 329 N C 0.941 176.428 175.510 -0.038 0.000 1.093 329 N CA 0.569 53.603 53.050 -0.026 0.000 0.699 329 N CB -0.918 37.554 38.487 -0.024 0.000 1.016 329 N HN 0.428 nan 8.380 nan 0.000 0.552 330 K N 1.194 121.571 120.400 -0.038 0.000 2.090 330 K HA -0.231 4.090 4.320 0.001 0.000 0.218 330 K C 1.806 178.375 176.600 -0.052 0.000 1.055 330 K CA 2.388 58.647 56.287 -0.048 0.000 0.941 330 K CB -0.176 32.300 32.500 -0.038 0.000 0.722 330 K HN 0.550 nan 8.250 nan 0.000 0.458 331 E N -0.618 119.556 120.200 -0.043 0.000 2.107 331 E HA -0.173 4.177 4.350 0.001 0.000 0.191 331 E C 1.601 178.161 176.600 -0.067 0.000 0.982 331 E CA 1.133 57.506 56.400 -0.045 0.000 0.809 331 E CB -0.103 29.577 29.700 -0.033 0.000 0.756 331 E HN 0.314 nan 8.360 nan 0.000 0.459 332 D N 0.278 120.636 120.400 -0.070 0.000 2.149 332 D HA -0.164 4.476 4.640 0.001 0.000 0.198 332 D C 1.777 177.984 176.300 -0.156 0.000 0.990 332 D CA 0.848 54.795 54.000 -0.090 0.000 0.839 332 D CB 0.027 40.787 40.800 -0.067 0.000 0.948 332 D HN 0.178 nan 8.370 nan 0.000 0.460 333 I N 0.627 121.096 120.570 -0.167 0.000 2.286 333 I HA -0.165 4.006 4.170 0.001 0.000 0.245 333 I C 2.602 178.533 176.117 -0.310 0.000 1.104 333 I CA 0.488 61.614 61.300 -0.290 0.000 1.397 333 I CB -1.059 36.846 38.000 -0.159 0.000 1.072 333 I HN 0.204 nan 8.210 nan 0.000 0.417 334 L N 1.033 122.162 121.223 -0.156 0.000 1.971 334 L HA -0.295 4.046 4.340 0.001 0.000 0.215 334 L C 2.356 179.153 176.870 -0.122 0.000 1.072 334 L CA 1.885 56.668 54.840 -0.095 0.000 0.758 334 L CB -0.409 41.630 42.059 -0.033 0.000 0.889 334 L HN 0.324 nan 8.230 nan 0.000 0.433 335 N N 0.067 118.696 118.700 -0.119 0.000 2.223 335 N HA -0.201 4.540 4.740 0.001 0.000 0.185 335 N C 1.702 177.133 175.510 -0.132 0.000 1.016 335 N CA 1.120 54.109 53.050 -0.101 0.000 0.863 335 N CB -0.182 38.258 38.487 -0.078 0.000 0.983 335 N HN 0.356 nan 8.380 nan 0.000 0.429 336 K N 0.851 121.119 120.400 -0.219 0.000 2.063 336 K HA -0.061 4.260 4.320 0.001 0.000 0.208 336 K C 2.042 178.525 176.600 -0.196 0.000 1.048 336 K CA 1.489 57.618 56.287 -0.263 0.000 0.928 336 K CB -0.091 32.098 32.500 -0.519 0.000 0.713 336 K HN 0.147 nan 8.250 nan 0.000 0.442 337 A N 0.798 123.482 122.820 -0.226 0.000 1.897 337 A HA -0.076 4.245 4.320 0.001 0.000 0.215 337 A C 2.044 179.622 177.584 -0.010 0.000 1.181 337 A CA 1.043 53.074 52.037 -0.010 0.000 0.620 337 A CB -0.515 18.517 19.000 0.054 0.000 0.821 337 A HN 0.170 nan 8.150 nan 0.000 0.443 338 L N -0.449 120.750 121.223 -0.039 0.000 2.131 338 L HA -0.198 4.143 4.340 0.001 0.000 0.210 338 L C 2.609 179.454 176.870 -0.040 0.000 1.092 338 L CA 1.703 56.524 54.840 -0.031 0.000 0.759 338 L CB -0.448 41.590 42.059 -0.035 0.000 0.903 338 L HN 0.651 nan 8.230 nan 0.000 0.435 339 E N 0.917 121.087 120.200 -0.050 0.000 2.047 339 E HA -0.214 4.137 4.350 0.001 0.000 0.191 339 E C 2.346 178.907 176.600 -0.065 0.000 0.987 339 E CA 1.105 57.474 56.400 -0.051 0.000 0.799 339 E CB -0.042 29.629 29.700 -0.049 0.000 0.752 339 E HN 0.468 nan 8.360 nan 0.000 0.449 340 L N 0.510 121.695 121.223 -0.064 0.000 2.046 340 L HA -0.210 4.131 4.340 0.001 0.000 0.208 340 L C 2.867 179.605 176.870 -0.219 0.000 1.077 340 L CA 0.972 55.741 54.840 -0.119 0.000 0.747 340 L CB -0.496 41.519 42.059 -0.072 0.000 0.896 340 L HN 0.393 nan 8.230 nan 0.000 0.432 341 C N -0.136 119.066 119.300 -0.163 0.000 2.413 341 C HA -0.182 4.279 4.460 0.001 0.000 0.277 341 C C 2.787 177.710 174.990 -0.112 0.000 1.265 341 C CA 1.126 60.050 59.018 -0.156 0.000 1.752 341 C CB -0.618 27.130 27.740 0.014 0.000 1.998 341 C HN 0.526 nan 8.230 nan 0.000 0.489 342 E N 1.076 121.229 120.200 -0.078 0.000 2.046 342 E HA -0.072 4.278 4.350 0.001 0.000 0.190 342 E C 1.887 178.443 176.600 -0.072 0.000 0.982 342 E CA 1.167 57.538 56.400 -0.047 0.000 0.800 342 E CB -0.413 29.266 29.700 -0.035 0.000 0.756 342 E HN 0.577 nan 8.360 nan 0.000 0.449 343 I N 0.390 120.898 120.570 -0.104 0.000 2.248 343 I HA -0.309 3.862 4.170 0.001 0.000 0.248 343 I C 2.212 178.243 176.117 -0.144 0.000 1.107 343 I CA 1.018 62.252 61.300 -0.109 0.000 1.373 343 I CB -0.271 37.661 38.000 -0.113 0.000 1.055 343 I HN 0.185 nan 8.210 nan 0.000 0.418 344 L N 0.283 121.353 121.223 -0.254 0.000 2.056 344 L HA -0.157 4.184 4.340 0.001 0.000 0.207 344 L C 2.773 179.583 176.870 -0.099 0.000 1.078 344 L CA 1.359 55.998 54.840 -0.336 0.000 0.749 344 L CB -0.645 40.843 42.059 -0.952 0.000 0.901 344 L HN 0.205 nan 8.230 nan 0.000 0.433 345 A N -0.754 122.057 122.820 -0.016 0.000 1.968 345 A HA -0.105 4.216 4.320 0.001 0.000 0.217 345 A C 2.265 179.886 177.584 0.061 0.000 1.169 345 A CA 1.202 53.310 52.037 0.118 0.000 0.638 345 A CB -0.104 18.982 19.000 0.143 0.000 0.812 345 A HN 0.179 nan 8.150 nan 0.000 0.446 346 K N -1.201 119.207 120.400 0.013 0.000 2.308 346 K HA 0.090 4.411 4.320 0.001 0.000 0.197 346 K C 1.569 178.168 176.600 -0.003 0.000 1.049 346 K CA 1.277 57.568 56.287 0.007 0.000 0.991 346 K CB 0.443 32.940 32.500 -0.006 0.000 0.836 346 K HN 0.757 nan 8.250 nan 0.000 0.500 347 E N -0.192 119.996 120.200 -0.019 0.000 3.454 347 E HA 0.029 4.380 4.350 0.001 0.000 0.208 347 E C 1.206 177.785 176.600 -0.035 0.000 1.153 347 E CA 0.046 56.430 56.400 -0.026 0.000 1.553 347 E CB 0.426 30.105 29.700 -0.035 0.000 1.423 347 E HN -0.179 nan 8.360 nan 0.000 0.662 348 K N 0.520 120.882 120.400 -0.063 0.000 2.305 348 K HA 0.046 4.367 4.320 0.001 0.000 0.199 348 K C -0.334 176.228 176.600 -0.065 0.000 1.047 348 K CA 1.111 57.350 56.287 -0.081 0.000 0.976 348 K CB 0.485 32.907 32.500 -0.129 0.000 0.765 348 K HN 0.011 nan 8.250 nan 0.000 0.474 349 D N -1.332 119.057 120.400 -0.019 0.000 3.407 349 D HA -0.002 4.639 4.640 0.001 0.000 0.291 349 D C 0.347 176.733 176.300 0.143 0.000 1.309 349 D CA 0.096 54.134 54.000 0.063 0.000 0.747 349 D CB -0.020 40.858 40.800 0.131 0.000 1.343 349 D HN 0.059 nan 8.370 nan 0.000 0.631 350 T N -1.704 112.901 114.554 0.085 0.000 3.007 350 T HA -0.123 4.228 4.350 0.001 0.000 0.270 350 T C 1.950 176.709 174.700 0.098 0.000 1.107 350 T CA 0.456 62.613 62.100 0.095 0.000 1.118 350 T CB -0.198 68.702 68.868 0.052 0.000 0.889 350 T HN 0.230 nan 8.240 nan 0.000 0.506 351 I N 1.221 121.840 120.570 0.082 0.000 2.423 351 I HA 0.037 4.208 4.170 0.001 0.000 0.254 351 I C 2.188 178.347 176.117 0.070 0.000 1.151 351 I CA 1.150 62.486 61.300 0.060 0.000 1.421 351 I CB -0.218 37.806 38.000 0.042 0.000 1.079 351 I HN 0.145 nan 8.210 nan 0.000 0.431 352 R N 0.082 120.659 120.500 0.129 0.000 2.515 352 R HA 0.065 4.405 4.340 0.001 0.000 0.294 352 R C 1.912 178.329 176.300 0.195 0.000 1.021 352 R CA -0.022 56.142 56.100 0.108 0.000 1.081 352 R CB 0.025 30.351 30.300 0.042 0.000 1.263 352 R HN 0.407 nan 8.270 nan 0.000 0.557 353 K N 0.649 121.167 120.400 0.195 0.000 2.089 353 K HA -0.206 4.115 4.320 0.001 0.000 0.210 353 K C 0.883 177.579 176.600 0.159 0.000 1.048 353 K CA 1.394 57.801 56.287 0.199 0.000 0.926 353 K CB 0.028 32.603 32.500 0.125 0.000 0.714 353 K HN 0.046 nan 8.250 nan 0.000 0.448 354 E N 0.147 120.409 120.200 0.104 0.000 2.204 354 E HA -0.178 4.173 4.350 0.001 0.000 0.195 354 E C 1.862 178.516 176.600 0.091 0.000 0.990 354 E CA 1.012 57.460 56.400 0.081 0.000 0.821 354 E CB -0.291 29.435 29.700 0.043 0.000 0.750 354 E HN 0.529 nan 8.360 nan 0.000 0.477 355 Y N -0.545 119.703 120.300 -0.087 0.000 2.206 355 Y HA -0.154 4.397 4.550 0.001 0.000 0.292 355 Y C 1.956 177.801 175.900 -0.092 0.000 1.123 355 Y CA 1.389 59.372 58.100 -0.196 0.000 1.142 355 Y CB -0.606 37.579 38.460 -0.458 0.000 1.006 355 Y HN -0.025 nan 8.280 nan 0.000 0.518 356 W N 0.589 121.900 121.300 0.018 0.000 2.402 356 W HA -0.069 4.592 4.660 0.001 0.000 0.286 356 W C 2.470 178.941 176.519 -0.080 0.000 1.221 356 W CA 0.817 58.112 57.345 -0.083 0.000 1.257 356 W CB -0.150 29.328 29.460 0.029 0.000 1.120 356 W HN -0.133 nan 8.180 nan 0.000 0.551 357 R N -0.706 119.905 120.500 0.185 0.000 2.115 357 R HA -0.184 4.156 4.340 0.001 0.000 0.230 357 R C 2.028 178.361 176.300 0.056 0.000 1.111 357 R CA 1.542 57.704 56.100 0.104 0.000 0.976 357 R CB -0.739 29.617 30.300 0.092 0.000 0.870 357 R HN 0.330 nan 8.270 nan 0.000 0.445 358 Y N 1.200 121.445 120.300 -0.092 0.000 2.200 358 Y HA -0.163 4.388 4.550 0.001 0.000 0.290 358 Y C 1.965 177.770 175.900 -0.158 0.000 1.137 358 Y CA 1.199 59.222 58.100 -0.129 0.000 1.163 358 Y CB -0.018 38.349 38.460 -0.156 0.000 0.988 358 Y HN -0.134 nan 8.280 nan 0.000 0.518 359 I N 0.677 121.093 120.570 -0.256 0.000 2.179 359 I HA -0.233 3.938 4.170 0.001 0.000 0.242 359 I C 2.696 178.706 176.117 -0.179 0.000 1.088 359 I CA 1.650 62.786 61.300 -0.273 0.000 1.357 359 I CB -2.001 35.933 38.000 -0.109 0.000 1.051 359 I HN 0.443 nan 8.210 nan 0.000 0.409 360 G N 0.500 109.258 108.800 -0.070 0.000 2.469 360 G HA2 -0.287 3.673 3.960 0.001 0.000 0.219 360 G HA3 -0.287 3.673 3.960 0.001 0.000 0.219 360 G C 1.977 176.815 174.900 -0.103 0.000 1.150 360 G CA 0.734 45.804 45.100 -0.049 0.000 0.763 360 G HN 0.287 nan 8.290 nan 0.000 0.561 361 R N 0.019 120.431 120.500 -0.145 0.000 2.066 361 R HA 0.019 4.360 4.340 0.001 0.000 0.232 361 R C 3.100 179.264 176.300 -0.227 0.000 1.131 361 R CA 1.335 57.340 56.100 -0.160 0.000 0.955 361 R CB -0.351 29.865 30.300 -0.139 0.000 0.851 361 R HN 0.319 nan 8.270 nan 0.000 0.432 362 S N 0.714 116.194 115.700 -0.367 0.000 2.359 362 S HA -0.142 4.329 4.470 0.001 0.000 0.223 362 S C 1.828 176.254 174.600 -0.290 0.000 1.039 362 S CA 1.293 59.264 58.200 -0.382 0.000 1.042 362 S CB -0.237 62.648 63.200 -0.525 0.000 0.915 362 S HN 0.215 nan 8.310 nan 0.000 0.439 363 L N 1.168 122.261 121.223 -0.217 0.000 2.046 363 L HA -0.158 4.183 4.340 0.001 0.000 0.208 363 L C 2.893 179.669 176.870 -0.156 0.000 1.077 363 L CA 1.173 55.920 54.840 -0.153 0.000 0.747 363 L CB -0.611 41.444 42.059 -0.006 0.000 0.896 363 L HN 0.327 nan 8.230 nan 0.000 0.432 364 Q N -0.461 119.268 119.800 -0.118 0.000 2.020 364 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 364 Q C 2.484 178.414 176.000 -0.116 0.000 0.982 364 Q CA 1.974 57.724 55.803 -0.088 0.000 0.838 364 Q CB -0.360 28.334 28.738 -0.072 0.000 0.899 364 Q HN 0.402 nan 8.270 nan 0.000 0.423 365 S N 0.703 116.313 115.700 -0.150 0.000 2.440 365 S HA -0.146 4.324 4.470 0.001 0.000 0.238 365 S C 1.532 176.035 174.600 -0.162 0.000 1.010 365 S CA 1.658 59.774 58.200 -0.140 0.000 0.972 365 S CB 0.042 63.155 63.200 -0.146 0.000 0.774 365 S HN 0.451 nan 8.310 nan 0.000 0.501 366 K N -2.078 118.157 120.400 -0.275 0.000 2.477 366 K HA 0.213 4.534 4.320 0.001 0.000 0.208 366 K C 0.325 176.787 176.600 -0.230 0.000 1.117 366 K CA -0.185 55.914 56.287 -0.313 0.000 1.039 366 K CB 0.101 32.363 32.500 -0.397 0.000 0.937 366 K HN 0.311 nan 8.250 nan 0.000 0.570 367 H N 1.128 120.179 119.070 -0.033 0.000 3.233 367 H HA 0.161 4.718 4.556 0.001 0.000 0.263 367 H C 0.247 175.557 175.328 -0.030 0.000 1.168 367 H CA -0.207 55.824 56.048 -0.028 0.000 1.159 367 H CB 0.746 30.492 29.762 -0.027 0.000 1.593 367 H HN 0.235 nan 8.280 nan 0.000 0.580 368 S N 1.596 117.328 115.700 0.054 0.000 2.579 368 S HA 0.037 4.507 4.470 0.001 0.000 0.275 368 S C 1.655 176.266 174.600 0.018 0.000 1.345 368 S CA -0.520 57.693 58.200 0.021 0.000 1.031 368 S CB 1.651 64.847 63.200 -0.007 0.000 0.892 368 S HN 0.569 nan 8.310 nan 0.000 0.529 369 R N 0.950 121.454 120.500 0.007 0.000 2.200 369 R HA -0.071 4.270 4.340 0.001 0.000 0.234 369 R C 0.870 177.171 176.300 0.001 0.000 1.127 369 R CA 1.466 57.568 56.100 0.003 0.000 0.989 369 R CB -0.404 29.894 30.300 -0.004 0.000 0.869 369 R HN 0.638 nan 8.270 nan 0.000 0.459 370 E N 0.786 120.984 120.200 -0.003 0.000 2.478 370 E HA 0.059 4.410 4.350 0.001 0.000 0.194 370 E C 1.474 178.070 176.600 -0.006 0.000 1.045 370 E CA 0.335 56.732 56.400 -0.006 0.000 0.868 370 E CB 0.383 30.077 29.700 -0.010 0.000 0.885 370 E HN 0.343 nan 8.360 nan 0.000 0.505 371 S N 1.813 117.511 115.700 -0.003 0.000 2.419 371 S HA -0.135 4.336 4.470 0.001 0.000 0.233 371 S C 1.444 176.042 174.600 -0.003 0.000 1.016 371 S CA 1.510 59.706 58.200 -0.008 0.000 0.974 371 S CB -0.031 63.167 63.200 -0.004 0.000 0.786 371 S HN 0.430 nan 8.310 nan 0.000 0.492 372 D N 0.011 120.413 120.400 0.004 0.000 2.398 372 D HA 0.020 4.661 4.640 0.001 0.000 0.210 372 D C 0.134 176.435 176.300 0.000 0.000 1.094 372 D CA -0.093 53.910 54.000 0.004 0.000 0.839 372 D CB -0.046 40.760 40.800 0.010 0.000 0.963 372 D HN 0.193 nan 8.370 nan 0.000 0.506 373 I N 2.970 123.539 120.570 -0.002 0.000 2.379 373 I HA 0.227 4.397 4.170 0.001 0.000 0.290 373 I C -1.915 174.199 176.117 -0.004 0.000 1.063 373 I CA -1.812 59.486 61.300 -0.003 0.000 1.351 373 I CB 0.132 38.130 38.000 -0.004 0.000 1.410 373 I HN -0.207 nan 8.210 nan 0.000 0.505 374 P HA 0.080 nan 4.420 nan 0.000 0.268 374 P C 0.714 178.011 177.300 -0.005 0.000 1.208 374 P CA -0.186 62.911 63.100 -0.004 0.000 0.777 374 P CB 0.720 32.418 31.700 -0.003 0.000 0.875 375 A N 1.985 124.802 122.820 -0.005 0.000 2.076 375 A HA -0.181 4.140 4.320 0.001 0.000 0.220 375 A C 2.006 179.587 177.584 -0.005 0.000 1.160 375 A CA 2.047 54.081 52.037 -0.006 0.000 0.653 375 A CB -1.383 17.613 19.000 -0.006 0.000 0.801 375 A HN 0.622 nan 8.150 nan 0.000 0.455 376 S N -0.886 114.812 115.700 -0.004 0.000 2.461 376 S HA 0.098 4.568 4.470 0.001 0.000 0.228 376 S C 0.955 175.552 174.600 -0.004 0.000 1.005 376 S CA 0.444 58.642 58.200 -0.004 0.000 0.942 376 S CB -0.838 62.360 63.200 -0.003 0.000 0.776 376 S HN 0.187 nan 8.310 nan 0.000 0.514 377 V N 0.000 119.912 119.914 -0.004 0.000 2.409 377 V HA 0.000 4.121 4.120 0.001 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 377 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556