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 1jcs_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 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.007 58.000 0.011 0.000 1.383 55 F CB 0.000 39.006 39.000 0.010 0.000 1.145 56 L N 1.756 123.113 121.223 0.223 0.000 2.366 56 L HA 0.465 4.805 4.340 0.000 0.000 0.266 56 L C -0.040 176.945 176.870 0.192 0.000 1.010 56 L CA -0.362 54.555 54.840 0.128 0.000 0.879 56 L CB 0.908 42.996 42.059 0.048 0.000 1.228 56 L HN 0.181 nan 8.230 nan 0.000 0.439 57 S N 3.479 119.265 115.700 0.143 0.000 2.558 57 S HA -0.008 4.462 4.470 0.000 0.000 0.291 57 S C 1.452 176.118 174.600 0.110 0.000 1.306 57 S CA -0.231 58.034 58.200 0.110 0.000 1.056 57 S CB 0.327 63.563 63.200 0.060 0.000 0.836 57 S HN 0.742 nan 8.310 nan 0.000 0.504 58 L N 2.919 124.124 121.223 -0.031 0.000 2.349 58 L HA -0.061 4.279 4.340 0.000 0.000 0.220 58 L C 0.658 177.295 176.870 -0.388 0.000 1.130 58 L CA 1.935 56.564 54.840 -0.353 0.000 0.791 58 L CB -0.662 41.253 42.059 -0.240 0.000 0.918 58 L HN 0.734 nan 8.230 nan 0.000 0.444 59 D N -0.667 119.646 120.400 -0.145 0.000 2.433 59 D HA 0.062 4.702 4.640 0.000 0.000 0.211 59 D C 0.901 177.189 176.300 -0.019 0.000 1.114 59 D CA 0.134 54.080 54.000 -0.090 0.000 0.837 59 D CB 0.567 41.335 40.800 -0.054 0.000 0.984 59 D HN 0.302 nan 8.370 nan 0.000 0.505 60 S N 1.625 117.343 115.700 0.030 0.000 2.562 60 S HA 0.128 4.598 4.470 0.000 0.000 0.281 60 S C -1.157 173.485 174.600 0.069 0.000 1.333 60 S CA -0.837 57.395 58.200 0.054 0.000 1.052 60 S CB 1.716 64.958 63.200 0.071 0.000 0.884 60 S HN -0.067 nan 8.310 nan 0.000 0.506 61 P HA -0.078 nan 4.420 nan 0.000 0.222 61 P C 1.014 178.346 177.300 0.054 0.000 1.147 61 P CA 1.227 64.353 63.100 0.042 0.000 0.790 61 P CB -0.474 31.239 31.700 0.023 0.000 0.780 62 T N -5.624 108.961 114.554 0.052 0.000 3.122 62 T HA 0.049 4.399 4.350 0.000 0.000 0.250 62 T C 0.489 175.211 174.700 0.036 0.000 1.067 62 T CA -0.704 61.413 62.100 0.028 0.000 0.966 62 T CB -1.148 67.716 68.868 -0.007 0.000 1.002 62 T HN -0.027 nan 8.240 nan 0.000 0.542 63 Y N 2.051 122.329 120.300 -0.037 0.000 2.702 63 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 63 Y C -0.469 175.395 175.900 -0.059 0.000 1.235 63 Y CA -0.236 57.834 58.100 -0.050 0.000 1.492 63 Y CB 0.441 38.882 38.460 -0.031 0.000 1.308 63 Y HN 0.021 nan 8.280 nan 0.000 0.589 64 V N 7.405 126.870 119.914 -0.748 0.000 2.735 64 V HA 0.272 4.392 4.120 0.000 0.000 0.310 64 V C -0.243 175.417 176.094 -0.723 0.000 1.061 64 V CA -1.322 60.671 62.300 -0.511 0.000 0.913 64 V CB 1.825 33.437 31.823 -0.351 0.000 1.005 64 V HN 0.708 nan 8.190 nan 0.000 0.428 65 L N 2.827 123.869 121.223 -0.302 0.000 2.483 65 L HA 0.106 4.446 4.340 0.000 0.000 0.276 65 L C 1.054 177.737 176.870 -0.312 0.000 1.213 65 L CA 0.131 54.874 54.840 -0.162 0.000 0.843 65 L CB 0.082 42.149 42.059 0.013 0.000 1.107 65 L HN 0.686 nan 8.230 nan 0.000 0.487 66 Y N 1.303 121.342 120.300 -0.435 0.000 2.256 66 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 66 Y C 2.439 177.946 175.900 -0.655 0.000 1.155 66 Y CA 1.581 59.206 58.100 -0.792 0.000 1.203 66 Y CB -0.344 37.256 38.460 -1.433 0.000 0.980 66 Y HN 0.544 nan 8.280 nan 0.000 0.530 67 R N -0.270 120.147 120.500 -0.138 0.000 2.328 67 R HA -0.075 4.265 4.340 0.000 0.000 0.207 67 R C -0.017 176.302 176.300 0.032 0.000 1.056 67 R CA 1.621 57.783 56.100 0.104 0.000 1.016 67 R CB -0.221 30.215 30.300 0.228 0.000 0.872 67 R HN 0.156 nan 8.270 nan 0.000 0.471 68 D N 0.597 120.961 120.400 -0.060 0.000 2.440 68 D HA 0.114 4.754 4.640 0.000 0.000 0.216 68 D C -0.372 175.878 176.300 -0.083 0.000 1.150 68 D CA -0.021 53.948 54.000 -0.053 0.000 0.832 68 D CB 0.453 41.215 40.800 -0.063 0.000 0.992 68 D HN 0.183 nan 8.370 nan 0.000 0.502 69 R N 0.555 120.997 120.500 -0.097 0.000 2.255 69 R HA 0.560 4.900 4.340 0.000 0.000 0.326 69 R C 0.962 177.295 176.300 0.054 0.000 0.986 69 R CA -0.345 55.722 56.100 -0.055 0.000 0.847 69 R CB 1.756 32.000 30.300 -0.094 0.000 1.111 69 R HN -0.115 nan 8.270 nan 0.000 0.452 70 A N 3.631 126.467 122.820 0.027 0.000 1.873 70 A HA -0.227 4.093 4.320 0.000 0.000 0.218 70 A C 1.758 179.366 177.584 0.039 0.000 1.193 70 A CA 1.745 53.801 52.037 0.033 0.000 0.629 70 A CB -0.336 18.668 19.000 0.007 0.000 0.826 70 A HN 0.861 nan 8.150 nan 0.000 0.447 71 E N -1.476 118.731 120.200 0.011 0.000 2.501 71 E HA -0.205 4.145 4.350 0.000 0.000 0.203 71 E C 0.652 177.133 176.600 -0.198 0.000 1.072 71 E CA 0.832 57.177 56.400 -0.092 0.000 0.885 71 E CB -0.427 29.193 29.700 -0.133 0.000 0.813 71 E HN 0.861 nan 8.360 nan 0.000 0.556 72 W N -0.430 120.861 121.300 -0.014 0.000 2.684 72 W HA 0.532 5.192 4.660 0.000 0.000 0.381 72 W C 1.906 178.477 176.519 0.086 0.000 0.975 72 W CA 0.084 57.448 57.345 0.031 0.000 1.789 72 W CB 0.661 30.085 29.460 -0.060 0.000 1.161 72 W HN 0.132 nan 8.180 nan 0.000 0.564 73 A N 0.729 123.675 122.820 0.210 0.000 2.019 73 A HA -0.224 4.096 4.320 0.000 0.000 0.219 73 A C 1.882 179.555 177.584 0.149 0.000 1.164 73 A CA 2.110 54.248 52.037 0.167 0.000 0.644 73 A CB -0.525 18.531 19.000 0.094 0.000 0.805 73 A HN 0.396 nan 8.150 nan 0.000 0.449 74 D N -0.542 119.929 120.400 0.118 0.000 2.312 74 D HA -0.035 4.605 4.640 0.000 0.000 0.211 74 D C 0.589 176.960 176.300 0.118 0.000 0.964 74 D CA 0.363 54.414 54.000 0.085 0.000 0.877 74 D CB -0.192 40.628 40.800 0.032 0.000 0.924 74 D HN 0.320 nan 8.370 nan 0.000 0.515 75 I N 1.815 122.515 120.570 0.217 0.000 2.385 75 I HA 0.168 4.338 4.170 0.000 0.000 0.294 75 I C -0.178 176.038 176.117 0.165 0.000 0.988 75 I CA -0.537 60.899 61.300 0.227 0.000 1.265 75 I CB 1.474 39.735 38.000 0.435 0.000 1.388 75 I HN -0.246 nan 8.210 nan 0.000 0.480 76 D N 7.752 128.173 120.400 0.036 0.000 2.274 76 D HA 0.350 4.990 4.640 0.000 0.000 0.239 76 D C -2.193 173.982 176.300 -0.209 0.000 1.104 76 D CA -1.206 52.762 54.000 -0.054 0.000 0.840 76 D CB 1.357 42.134 40.800 -0.038 0.000 1.100 76 D HN 0.177 nan 8.370 nan 0.000 0.477 77 P HA 0.038 nan 4.420 nan 0.000 0.268 77 P C -0.566 176.548 177.300 -0.310 0.000 1.208 77 P CA -0.327 62.392 63.100 -0.635 0.000 0.777 77 P CB 0.731 31.988 31.700 -0.739 0.000 0.875 78 V N 4.583 124.337 119.914 -0.267 0.000 2.313 78 V HA 0.270 4.390 4.120 0.000 0.000 0.278 78 V C -2.123 173.901 176.094 -0.116 0.000 1.017 78 V CA -1.904 60.301 62.300 -0.158 0.000 0.823 78 V CB 1.104 32.840 31.823 -0.144 0.000 1.010 78 V HN 0.530 nan 8.190 nan 0.000 0.443 79 P HA 0.071 nan 4.420 nan 0.000 0.270 79 P C -0.378 176.914 177.300 -0.014 0.000 1.223 79 P CA -0.134 62.945 63.100 -0.035 0.000 0.785 79 P CB 0.517 32.205 31.700 -0.019 0.000 0.923 80 Q N 1.921 121.731 119.800 0.016 0.000 2.332 80 Q HA 0.062 4.402 4.340 0.000 0.000 0.263 80 Q C -0.072 175.948 176.000 0.032 0.000 0.979 80 Q CA -0.246 55.577 55.803 0.032 0.000 0.885 80 Q CB 0.119 28.899 28.738 0.069 0.000 1.218 80 Q HN 0.207 nan 8.270 nan 0.000 0.405 81 N N 3.477 122.191 118.700 0.023 0.000 2.807 81 N HA 0.045 4.785 4.740 0.000 0.000 0.259 81 N C -0.951 174.575 175.510 0.026 0.000 1.149 81 N CA -0.026 53.035 53.050 0.018 0.000 1.042 81 N CB 0.544 39.036 38.487 0.008 0.000 1.367 81 N HN 0.531 nan 8.380 nan 0.000 0.516 82 D N 1.585 122.004 120.400 0.032 0.000 2.350 82 D HA 0.221 4.861 4.640 0.000 0.000 0.213 82 D C 0.852 177.163 176.300 0.018 0.000 1.031 82 D CA 0.828 54.846 54.000 0.030 0.000 0.861 82 D CB 0.044 40.866 40.800 0.037 0.000 0.926 82 D HN 0.686 nan 8.370 nan 0.000 0.520 83 G N 0.603 109.412 108.800 0.014 0.000 2.661 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.685 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.685 83 G C -1.804 173.100 174.900 0.007 0.000 1.298 83 G CA -0.523 44.582 45.100 0.009 0.000 0.855 83 G HN -0.038 nan 8.290 nan 0.000 0.560 84 P HA 0.063 nan 4.420 nan 0.000 0.215 84 P C 1.020 178.321 177.300 0.001 0.000 1.157 84 P CA 1.970 65.071 63.100 0.003 0.000 0.868 84 P CB 0.013 31.715 31.700 0.002 0.000 0.788 85 S N -1.573 114.127 115.700 0.000 0.000 2.395 85 S HA 0.506 4.976 4.470 0.000 0.000 0.207 85 S C -2.676 171.921 174.600 -0.005 0.000 1.454 85 S CA -1.485 56.713 58.200 -0.003 0.000 1.211 85 S CB 0.188 63.385 63.200 -0.004 0.000 1.093 85 S HN -0.093 nan 8.310 nan 0.000 0.472 86 P HA 0.288 nan 4.420 nan 0.000 0.268 86 P C -0.352 176.939 177.300 -0.016 0.000 1.208 86 P CA -0.461 62.633 63.100 -0.009 0.000 0.777 86 P CB 0.473 32.166 31.700 -0.011 0.000 0.875 87 V N -0.804 119.100 119.914 -0.016 0.000 2.914 87 V HA 0.497 4.617 4.120 0.000 0.000 0.314 87 V C 0.532 176.609 176.094 -0.029 0.000 1.084 87 V CA -0.884 61.404 62.300 -0.021 0.000 0.963 87 V CB 1.489 33.304 31.823 -0.013 0.000 1.025 87 V HN 0.662 nan 8.190 nan 0.000 0.432 88 V N -1.130 118.761 119.914 -0.038 0.000 5.043 88 V HA -0.254 3.867 4.120 0.000 0.000 0.267 88 V C 0.299 176.346 176.094 -0.078 0.000 0.597 88 V CA 1.676 63.945 62.300 -0.052 0.000 0.703 88 V CB -2.509 29.293 31.823 -0.035 0.000 0.558 88 V HN 1.510 nan 8.190 nan 0.000 1.038 89 Q N 0.650 120.395 119.800 -0.091 0.000 2.293 89 Q HA 0.589 4.929 4.340 0.000 0.000 0.263 89 Q C 0.091 175.947 176.000 -0.240 0.000 1.002 89 Q CA -0.590 55.134 55.803 -0.133 0.000 0.910 89 Q CB 0.864 29.544 28.738 -0.097 0.000 1.185 89 Q HN 0.851 nan 8.270 nan 0.000 0.401 90 I N 4.931 125.249 120.570 -0.420 0.000 2.371 90 I HA 0.104 4.274 4.170 0.000 0.000 0.290 90 I C 0.067 175.671 176.117 -0.854 0.000 1.028 90 I CA -0.658 60.249 61.300 -0.655 0.000 1.345 90 I CB 0.924 38.412 38.000 -0.854 0.000 1.407 90 I HN 0.579 nan 8.210 nan 0.000 0.501 91 I N 7.886 128.157 120.570 -0.500 0.000 2.270 91 I HA 0.100 4.270 4.170 0.000 0.000 0.300 91 I C 0.145 176.080 176.117 -0.304 0.000 1.186 91 I CA -0.264 60.835 61.300 -0.334 0.000 1.431 91 I CB -1.565 36.333 38.000 -0.169 0.000 1.485 91 I HN 0.394 nan 8.210 nan 0.000 0.650 92 Y N 2.666 122.887 120.300 -0.131 0.000 2.550 92 Y HA 0.076 4.626 4.550 0.000 0.000 0.343 92 Y C 1.681 177.555 175.900 -0.044 0.000 1.245 92 Y CA -0.165 57.832 58.100 -0.172 0.000 1.462 92 Y CB 0.328 38.717 38.460 -0.117 0.000 1.340 92 Y HN 0.566 nan 8.280 nan 0.000 0.604 93 S N 0.461 116.260 115.700 0.166 0.000 2.624 93 S HA 0.073 4.543 4.470 0.000 0.000 0.263 93 S C 0.924 175.647 174.600 0.206 0.000 1.287 93 S CA -0.727 57.563 58.200 0.149 0.000 0.990 93 S CB 1.038 64.320 63.200 0.135 0.000 0.950 93 S HN 0.763 nan 8.310 nan 0.000 0.561 94 E N 1.165 121.460 120.200 0.159 0.000 2.038 94 E HA -0.164 4.186 4.350 0.000 0.000 0.195 94 E C 2.002 178.716 176.600 0.190 0.000 1.000 94 E CA 1.408 57.904 56.400 0.159 0.000 0.803 94 E CB -0.339 29.436 29.700 0.125 0.000 0.750 94 E HN 0.661 nan 8.360 nan 0.000 0.448 95 K N -0.048 120.466 120.400 0.190 0.000 2.044 95 K HA -0.186 4.134 4.320 0.000 0.000 0.210 95 K C 2.105 178.827 176.600 0.203 0.000 1.049 95 K CA 1.508 57.914 56.287 0.197 0.000 0.927 95 K CB -0.387 32.185 32.500 0.120 0.000 0.713 95 K HN 0.060 nan 8.250 nan 0.000 0.443 96 F N 1.620 121.623 119.950 0.089 0.000 2.046 96 F HA -0.237 4.290 4.527 0.000 0.000 0.297 96 F C 2.706 178.546 175.800 0.067 0.000 1.123 96 F CA 1.520 59.577 58.000 0.094 0.000 1.199 96 F CB -0.058 38.995 39.000 0.088 0.000 0.972 96 F HN -0.095 nan 8.300 nan 0.000 0.474 97 R N 0.271 120.983 120.500 0.353 0.000 2.105 97 R HA -0.231 4.109 4.340 0.000 0.000 0.239 97 R C 1.978 178.347 176.300 0.115 0.000 1.135 97 R CA 2.186 58.389 56.100 0.172 0.000 0.967 97 R CB -0.736 29.677 30.300 0.189 0.000 0.861 97 R HN 0.467 nan 8.270 nan 0.000 0.442 98 D N -0.598 119.885 120.400 0.138 0.000 2.084 98 D HA -0.139 4.501 4.640 0.000 0.000 0.194 98 D C 1.869 178.209 176.300 0.067 0.000 0.990 98 D CA 1.491 55.580 54.000 0.148 0.000 0.826 98 D CB 0.079 40.988 40.800 0.183 0.000 0.971 98 D HN 0.071 nan 8.370 nan 0.000 0.453 99 V N -0.250 119.624 119.914 -0.067 0.000 2.295 99 V HA -0.257 3.863 4.120 0.000 0.000 0.246 99 V C 1.998 177.823 176.094 -0.449 0.000 1.049 99 V CA 1.721 63.789 62.300 -0.386 0.000 1.024 99 V CB -0.773 30.788 31.823 -0.436 0.000 0.648 99 V HN 0.342 nan 8.190 nan 0.000 0.447 100 Y N 0.181 120.312 120.300 -0.281 0.000 2.352 100 Y HA -0.169 4.381 4.550 0.000 0.000 0.292 100 Y C 2.409 178.238 175.900 -0.119 0.000 1.136 100 Y CA 1.511 59.484 58.100 -0.212 0.000 1.227 100 Y CB -0.245 38.032 38.460 -0.304 0.000 0.991 100 Y HN 0.320 nan 8.280 nan 0.000 0.545 101 D N -1.354 119.024 120.400 -0.037 0.000 2.144 101 D HA -0.171 4.469 4.640 0.000 0.000 0.200 101 D C 1.660 177.785 176.300 -0.290 0.000 0.978 101 D CA 1.379 55.297 54.000 -0.137 0.000 0.833 101 D CB -0.355 40.353 40.800 -0.153 0.000 0.961 101 D HN 0.357 nan 8.370 nan 0.000 0.470 102 Y N -0.670 119.461 120.300 -0.282 0.000 2.337 102 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 102 Y C 2.022 177.709 175.900 -0.356 0.000 1.123 102 Y CA 0.336 58.202 58.100 -0.389 0.000 1.201 102 Y CB -0.253 37.756 38.460 -0.751 0.000 1.011 102 Y HN -0.080 nan 8.280 nan 0.000 0.545 103 F N 0.941 120.673 119.950 -0.362 0.000 2.146 103 F HA -0.157 4.370 4.527 0.000 0.000 0.298 103 F C 2.242 177.879 175.800 -0.272 0.000 1.096 103 F CA 1.480 59.262 58.000 -0.362 0.000 1.275 103 F CB -0.357 38.327 39.000 -0.526 0.000 1.008 103 F HN -0.197 nan 8.300 nan 0.000 0.480 104 R N 0.178 120.481 120.500 -0.329 0.000 2.105 104 R HA -0.167 4.173 4.340 0.000 0.000 0.239 104 R C 2.450 178.529 176.300 -0.370 0.000 1.135 104 R CA 1.238 57.127 56.100 -0.351 0.000 0.967 104 R CB -0.832 29.381 30.300 -0.144 0.000 0.861 104 R HN 0.434 nan 8.270 nan 0.000 0.442 105 A N 0.787 123.429 122.820 -0.297 0.000 1.858 105 A HA -0.146 4.174 4.320 0.000 0.000 0.216 105 A C 2.355 179.821 177.584 -0.196 0.000 1.190 105 A CA 1.871 53.781 52.037 -0.210 0.000 0.617 105 A CB -0.741 18.157 19.000 -0.170 0.000 0.827 105 A HN 0.248 nan 8.150 nan 0.000 0.443 106 V N -2.076 117.711 119.914 -0.212 0.000 2.427 106 V HA -0.153 3.967 4.120 0.000 0.000 0.248 106 V C 2.329 178.157 176.094 -0.443 0.000 1.051 106 V CA 1.834 64.033 62.300 -0.169 0.000 1.048 106 V CB -1.088 30.750 31.823 0.025 0.000 0.666 106 V HN 0.350 nan 8.190 nan 0.000 0.456 107 L N 0.513 121.223 121.223 -0.855 0.000 2.027 107 L HA -0.130 4.210 4.340 0.000 0.000 0.206 107 L C 2.702 179.288 176.870 -0.474 0.000 1.074 107 L CA 2.509 56.733 54.840 -1.027 0.000 0.745 107 L CB -0.853 40.471 42.059 -1.225 0.000 0.898 107 L HN 0.484 nan 8.230 nan 0.000 0.433 108 Q N -0.770 118.821 119.800 -0.349 0.000 2.124 108 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 108 Q C 2.225 178.155 176.000 -0.117 0.000 0.977 108 Q CA 1.595 57.285 55.803 -0.189 0.000 0.850 108 Q CB -0.024 28.619 28.738 -0.158 0.000 0.901 108 Q HN 0.477 nan 8.270 nan 0.000 0.429 109 R N 0.102 120.537 120.500 -0.109 0.000 2.275 109 R HA -0.049 4.291 4.340 0.000 0.000 0.199 109 R C 0.033 176.331 176.300 -0.003 0.000 0.989 109 R CA 0.674 56.750 56.100 -0.041 0.000 1.016 109 R CB 0.198 30.487 30.300 -0.018 0.000 0.918 109 R HN 0.252 nan 8.270 nan 0.000 0.473 110 D N 1.802 122.194 120.400 -0.013 0.000 2.723 110 D HA -0.195 4.445 4.640 0.000 0.000 0.236 110 D C -0.633 175.777 176.300 0.184 0.000 1.138 110 D CA 0.696 54.769 54.000 0.123 0.000 0.676 110 D CB -0.936 39.934 40.800 0.118 0.000 1.069 110 D HN 0.388 nan 8.370 nan 0.000 0.430 111 E N 0.794 121.099 120.200 0.175 0.000 2.159 111 E HA 0.060 4.410 4.350 0.000 0.000 0.272 111 E C 0.009 176.755 176.600 0.242 0.000 1.138 111 E CA -0.238 56.258 56.400 0.160 0.000 0.915 111 E CB 0.383 30.154 29.700 0.118 0.000 1.028 111 E HN 0.215 nan 8.360 nan 0.000 0.423 112 R N 3.555 124.129 120.500 0.123 0.000 3.171 112 R HA 0.147 4.487 4.340 0.000 0.000 0.241 112 R C -0.406 175.893 176.300 -0.001 0.000 1.421 112 R CA -0.250 55.872 56.100 0.037 0.000 1.444 112 R CB 0.416 30.705 30.300 -0.019 0.000 1.247 112 R HN 0.427 nan 8.270 nan 0.000 0.636 113 S N -1.014 114.706 115.700 0.032 0.000 2.677 113 S HA 0.228 4.698 4.470 0.000 0.000 0.304 113 S C 0.846 175.455 174.600 0.015 0.000 1.108 113 S CA -0.929 57.266 58.200 -0.009 0.000 0.944 113 S CB 2.194 65.374 63.200 -0.034 0.000 1.127 113 S HN 0.296 nan 8.310 nan 0.000 0.511 114 E N 1.292 121.473 120.200 -0.031 0.000 2.077 114 E HA -0.163 4.187 4.350 0.000 0.000 0.193 114 E C 2.178 178.819 176.600 0.069 0.000 0.989 114 E CA 1.965 58.363 56.400 -0.002 0.000 0.800 114 E CB -0.287 29.363 29.700 -0.083 0.000 0.746 114 E HN 0.746 nan 8.360 nan 0.000 0.452 115 R N 0.029 120.522 120.500 -0.012 0.000 2.096 115 R HA 0.037 4.377 4.340 0.000 0.000 0.235 115 R C 2.275 178.763 176.300 0.313 0.000 1.127 115 R CA 1.375 57.502 56.100 0.045 0.000 0.968 115 R CB -0.621 29.483 30.300 -0.326 0.000 0.861 115 R HN 0.131 nan 8.270 nan 0.000 0.440 116 A N 1.130 124.114 122.820 0.273 0.000 1.930 116 A HA -0.128 4.192 4.320 0.000 0.000 0.217 116 A C 1.989 179.776 177.584 0.338 0.000 1.175 116 A CA 1.064 53.348 52.037 0.411 0.000 0.627 116 A CB -0.682 18.561 19.000 0.405 0.000 0.815 116 A HN 0.463 nan 8.150 nan 0.000 0.443 117 F N 0.901 120.899 119.950 0.080 0.000 2.075 117 F HA -0.152 4.375 4.527 0.000 0.000 0.297 117 F C 2.115 177.900 175.800 -0.025 0.000 1.113 117 F CA 2.164 60.157 58.000 -0.012 0.000 1.218 117 F CB -0.282 38.674 39.000 -0.073 0.000 0.984 117 F HN 0.125 nan 8.300 nan 0.000 0.472 118 K N -0.191 120.199 120.400 -0.017 0.000 2.147 118 K HA -0.180 4.140 4.320 0.000 0.000 0.205 118 K C 1.957 178.520 176.600 -0.061 0.000 1.049 118 K CA 1.439 57.653 56.287 -0.121 0.000 0.936 118 K CB -0.566 31.949 32.500 0.025 0.000 0.722 118 K HN 0.290 nan 8.250 nan 0.000 0.446 119 L N 1.488 122.762 121.223 0.085 0.000 2.083 119 L HA -0.173 4.167 4.340 0.000 0.000 0.209 119 L C 2.302 179.053 176.870 -0.199 0.000 1.083 119 L CA 2.204 57.034 54.840 -0.017 0.000 0.752 119 L CB -1.070 40.982 42.059 -0.012 0.000 0.899 119 L HN 0.297 nan 8.230 nan 0.000 0.433 120 T N -2.761 111.683 114.554 -0.183 0.000 2.833 120 T HA -0.265 4.085 4.350 0.000 0.000 0.269 120 T C 2.084 176.497 174.700 -0.478 0.000 1.054 120 T CA 1.344 63.248 62.100 -0.327 0.000 1.135 120 T CB -0.624 68.109 68.868 -0.225 0.000 0.869 120 T HN 0.479 nan 8.240 nan 0.000 0.466 121 R N 1.205 121.420 120.500 -0.475 0.000 2.081 121 R HA -0.142 4.198 4.340 0.000 0.000 0.235 121 R C 1.800 177.940 176.300 -0.268 0.000 1.131 121 R CA 1.980 57.827 56.100 -0.421 0.000 0.960 121 R CB -0.437 29.595 30.300 -0.447 0.000 0.856 121 R HN 0.363 nan 8.270 nan 0.000 0.436 122 D N 0.175 120.438 120.400 -0.229 0.000 2.149 122 D HA -0.074 4.566 4.640 0.000 0.000 0.201 122 D C 1.724 177.828 176.300 -0.328 0.000 0.972 122 D CA 1.381 55.271 54.000 -0.184 0.000 0.835 122 D CB -0.177 40.600 40.800 -0.039 0.000 0.966 122 D HN 0.379 nan 8.370 nan 0.000 0.476 123 A N 0.591 123.103 122.820 -0.514 0.000 1.933 123 A HA -0.122 4.198 4.320 0.000 0.000 0.218 123 A C 2.335 179.639 177.584 -0.467 0.000 1.175 123 A CA 0.823 52.401 52.037 -0.765 0.000 0.628 123 A CB -0.604 17.715 19.000 -1.134 0.000 0.814 123 A HN 0.180 nan 8.150 nan 0.000 0.444 124 I N -0.964 119.328 120.570 -0.464 0.000 2.286 124 I HA -0.207 3.963 4.170 0.000 0.000 0.245 124 I C 2.516 178.533 176.117 -0.167 0.000 1.104 124 I CA 1.563 62.623 61.300 -0.401 0.000 1.397 124 I CB -0.202 37.404 38.000 -0.656 0.000 1.072 124 I HN 0.454 nan 8.210 nan 0.000 0.417 125 E N 0.913 121.028 120.200 -0.142 0.000 2.153 125 E HA -0.206 4.144 4.350 0.000 0.000 0.194 125 E C 2.299 178.880 176.600 -0.032 0.000 0.988 125 E CA 0.957 57.320 56.400 -0.061 0.000 0.811 125 E CB 0.051 29.715 29.700 -0.059 0.000 0.746 125 E HN 0.446 nan 8.360 nan 0.000 0.466 126 L N 0.103 121.285 121.223 -0.069 0.000 2.156 126 L HA -0.080 4.260 4.340 0.000 0.000 0.208 126 L C 0.884 177.847 176.870 0.155 0.000 1.095 126 L CA 0.587 55.433 54.840 0.010 0.000 0.770 126 L CB 0.075 42.019 42.059 -0.192 0.000 0.914 126 L HN 0.080 nan 8.230 nan 0.000 0.439 127 N N -0.931 117.824 118.700 0.091 0.000 2.827 127 N HA 0.202 4.942 4.740 0.000 0.000 0.240 127 N C 0.157 175.737 175.510 0.116 0.000 1.352 127 N CA 0.215 53.357 53.050 0.153 0.000 0.760 127 N CB 1.091 39.692 38.487 0.191 0.000 1.426 127 N HN 0.010 nan 8.380 nan 0.000 0.561 128 A N 1.757 124.667 122.820 0.150 0.000 2.225 128 A HA 0.153 4.473 4.320 0.000 0.000 0.215 128 A C 1.718 179.554 177.584 0.420 0.000 1.164 128 A CA 1.463 53.669 52.037 0.281 0.000 0.710 128 A CB -0.246 18.904 19.000 0.250 0.000 0.780 128 A HN 0.647 nan 8.150 nan 0.000 0.473 129 A N -0.407 122.578 122.820 0.276 0.000 2.251 129 A HA 0.087 4.407 4.320 0.000 0.000 0.209 129 A C 1.018 178.780 177.584 0.296 0.000 1.187 129 A CA -0.112 52.094 52.037 0.283 0.000 0.823 129 A CB -0.350 18.779 19.000 0.215 0.000 0.846 129 A HN 0.399 nan 8.150 nan 0.000 0.486 130 N N 1.103 119.935 118.700 0.220 0.000 2.466 130 N HA 0.035 4.775 4.740 0.000 0.000 0.263 130 N C 0.762 176.368 175.510 0.160 0.000 1.178 130 N CA -0.096 52.988 53.050 0.056 0.000 0.983 130 N CB 0.039 38.495 38.487 -0.053 0.000 1.331 130 N HN 0.563 nan 8.380 nan 0.000 0.500 131 Y N 1.763 122.238 120.300 0.290 0.000 2.274 131 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 131 Y C 1.846 177.951 175.900 0.342 0.000 1.145 131 Y CA 0.899 59.206 58.100 0.345 0.000 1.203 131 Y CB -0.890 37.691 38.460 0.201 0.000 0.984 131 Y HN 0.187 nan 8.280 nan 0.000 0.533 132 T N 0.525 114.930 114.554 -0.248 0.000 2.788 132 T HA -0.150 4.200 4.350 0.000 0.000 0.268 132 T C 2.024 176.879 174.700 0.258 0.000 1.044 132 T CA 1.717 63.854 62.100 0.062 0.000 1.139 132 T CB -0.624 68.221 68.868 -0.038 0.000 0.867 132 T HN 0.301 nan 8.240 nan 0.000 0.454 133 V N -0.299 119.606 119.914 -0.014 0.000 2.358 133 V HA -0.144 3.976 4.120 0.000 0.000 0.246 133 V C 2.063 178.162 176.094 0.008 0.000 1.047 133 V CA 1.329 63.483 62.300 -0.243 0.000 1.035 133 V CB -0.697 30.675 31.823 -0.753 0.000 0.658 133 V HN 0.601 nan 8.190 nan 0.000 0.452 134 W N -0.572 120.782 121.300 0.090 0.000 2.338 134 W HA -0.183 4.477 4.660 0.000 0.000 0.304 134 W C 2.618 179.281 176.519 0.241 0.000 1.212 134 W CA 1.769 59.184 57.345 0.118 0.000 1.264 134 W CB -0.499 29.039 29.460 0.130 0.000 1.142 134 W HN 0.322 nan 8.180 nan 0.000 0.512 135 H N -0.963 118.398 119.070 0.486 0.000 2.321 135 H HA -0.235 4.322 4.556 0.000 0.000 0.300 135 H C 2.086 177.659 175.328 0.409 0.000 1.087 135 H CA 2.053 58.356 56.048 0.425 0.000 1.319 135 H CB -0.711 29.286 29.762 0.393 0.000 1.379 135 H HN 0.156 nan 8.280 nan 0.000 0.501 136 F N 1.950 122.089 119.950 0.315 0.000 2.171 136 F HA -0.113 4.414 4.527 0.000 0.000 0.300 136 F C 2.978 178.894 175.800 0.193 0.000 1.090 136 F CA 1.547 59.697 58.000 0.249 0.000 1.293 136 F CB -0.417 38.807 39.000 0.372 0.000 1.013 136 F HN 0.052 nan 8.300 nan 0.000 0.486 137 R N 0.184 120.794 120.500 0.183 0.000 2.096 137 R HA -0.130 4.211 4.340 0.000 0.000 0.235 137 R C 2.400 178.820 176.300 0.200 0.000 1.127 137 R CA 1.419 57.592 56.100 0.121 0.000 0.968 137 R CB -0.194 30.137 30.300 0.050 0.000 0.861 137 R HN 0.228 nan 8.270 nan 0.000 0.440 138 R N -0.258 120.393 120.500 0.252 0.000 2.115 138 R HA -0.050 4.290 4.340 0.000 0.000 0.230 138 R C 2.220 178.618 176.300 0.163 0.000 1.111 138 R CA 1.219 57.515 56.100 0.327 0.000 0.976 138 R CB -0.111 30.388 30.300 0.331 0.000 0.870 138 R HN 0.118 nan 8.270 nan 0.000 0.445 139 V N 1.592 121.475 119.914 -0.052 0.000 2.343 139 V HA -0.230 3.890 4.120 0.000 0.000 0.247 139 V C 2.285 178.277 176.094 -0.171 0.000 1.051 139 V CA 1.633 63.854 62.300 -0.131 0.000 1.036 139 V CB -0.375 31.332 31.823 -0.193 0.000 0.654 139 V HN 0.285 nan 8.190 nan 0.000 0.451 140 L N -0.867 120.207 121.223 -0.249 0.000 2.093 140 L HA -0.148 4.192 4.340 0.000 0.000 0.208 140 L C 2.385 179.151 176.870 -0.174 0.000 1.085 140 L CA 1.251 55.959 54.840 -0.220 0.000 0.755 140 L CB -0.510 41.456 42.059 -0.156 0.000 0.904 140 L HN 0.302 nan 8.230 nan 0.000 0.435 141 L N -0.750 120.452 121.223 -0.036 0.000 2.083 141 L HA -0.189 4.151 4.340 0.000 0.000 0.209 141 L C 2.934 179.725 176.870 -0.132 0.000 1.083 141 L CA 0.996 55.812 54.840 -0.041 0.000 0.752 141 L CB -0.445 41.771 42.059 0.262 0.000 0.899 141 L HN 0.268 nan 8.230 nan 0.000 0.433 142 R N -0.445 119.965 120.500 -0.150 0.000 2.055 142 R HA 0.003 4.343 4.340 0.000 0.000 0.226 142 R C 2.438 178.623 176.300 -0.192 0.000 1.135 142 R CA 1.329 57.281 56.100 -0.247 0.000 0.959 142 R CB -1.041 29.091 30.300 -0.280 0.000 0.854 142 R HN 0.242 nan 8.270 nan 0.000 0.431 143 S N 1.796 117.400 115.700 -0.160 0.000 2.370 143 S HA -0.060 4.410 4.470 0.000 0.000 0.226 143 S C 1.957 176.467 174.600 -0.151 0.000 1.033 143 S CA 1.095 59.212 58.200 -0.138 0.000 1.011 143 S CB -0.224 62.904 63.200 -0.120 0.000 0.852 143 S HN 0.215 nan 8.310 nan 0.000 0.457 144 L N 1.252 122.360 121.223 -0.192 0.000 2.599 144 L HA 0.121 4.461 4.340 0.000 0.000 0.230 144 L C 0.152 176.898 176.870 -0.207 0.000 1.141 144 L CA 0.080 54.793 54.840 -0.211 0.000 0.877 144 L CB -0.429 41.451 42.059 -0.300 0.000 1.009 144 L HN 0.216 nan 8.230 nan 0.000 0.447 145 Q N 0.671 120.356 119.800 -0.192 0.000 2.451 145 Q HA -0.167 4.173 4.340 0.000 0.000 0.305 145 Q C -0.376 175.521 176.000 -0.171 0.000 1.345 145 Q CA 0.869 56.572 55.803 -0.167 0.000 0.854 145 Q CB -1.190 27.468 28.738 -0.133 0.000 1.162 145 Q HN 0.381 nan 8.270 nan 0.000 0.440 146 K N 1.345 121.616 120.400 -0.215 0.000 2.270 146 K HA 0.112 4.432 4.320 0.000 0.000 0.276 146 K C 0.348 176.888 176.600 -0.100 0.000 1.023 146 K CA -0.395 55.760 56.287 -0.220 0.000 0.955 146 K CB 0.576 32.842 32.500 -0.390 0.000 0.975 146 K HN 0.142 nan 8.250 nan 0.000 0.471 147 D N 3.312 123.673 120.400 -0.065 0.000 2.412 147 D HA -0.060 4.580 4.640 0.000 0.000 0.257 147 D C 0.943 177.263 176.300 0.034 0.000 1.217 147 D CA 0.137 54.129 54.000 -0.013 0.000 0.897 147 D CB 0.611 41.408 40.800 -0.005 0.000 1.132 147 D HN 0.363 nan 8.370 nan 0.000 0.493 148 L N 3.097 124.353 121.223 0.056 0.000 2.275 148 L HA -0.146 4.194 4.340 0.000 0.000 0.215 148 L C 2.364 179.284 176.870 0.084 0.000 1.119 148 L CA 0.466 55.370 54.840 0.107 0.000 0.790 148 L CB -0.235 41.916 42.059 0.152 0.000 0.919 148 L HN 0.394 nan 8.230 nan 0.000 0.443 149 Q N 0.012 119.845 119.800 0.055 0.000 2.187 149 Q HA -0.184 4.156 4.340 0.000 0.000 0.199 149 Q C 1.981 178.011 176.000 0.050 0.000 0.957 149 Q CA 1.100 56.926 55.803 0.038 0.000 0.857 149 Q CB 0.093 28.845 28.738 0.023 0.000 0.929 149 Q HN 0.557 nan 8.270 nan 0.000 0.453 150 E N 0.625 120.864 120.200 0.065 0.000 2.106 150 E HA -0.210 4.141 4.350 0.000 0.000 0.192 150 E C 1.647 178.330 176.600 0.138 0.000 0.984 150 E CA 0.997 57.448 56.400 0.085 0.000 0.806 150 E CB 0.215 29.961 29.700 0.076 0.000 0.750 150 E HN 0.138 nan 8.360 nan 0.000 0.458 151 E N 0.021 120.319 120.200 0.163 0.000 2.150 151 E HA -0.155 4.195 4.350 0.000 0.000 0.193 151 E C 1.904 178.630 176.600 0.210 0.000 0.985 151 E CA 1.074 57.627 56.400 0.254 0.000 0.814 151 E CB -0.025 29.844 29.700 0.282 0.000 0.752 151 E HN 0.226 nan 8.360 nan 0.000 0.466 152 M N 0.571 120.225 119.600 0.090 0.000 2.117 152 M HA -0.120 4.360 4.480 0.000 0.000 0.262 152 M C 1.600 177.875 176.300 -0.043 0.000 1.065 152 M CA 1.187 56.478 55.300 -0.015 0.000 1.114 152 M CB -1.009 31.563 32.600 -0.048 0.000 1.361 152 M HN 0.146 nan 8.290 nan 0.000 0.408 153 N N -0.083 118.628 118.700 0.018 0.000 2.104 153 N HA -0.208 4.532 4.740 0.000 0.000 0.190 153 N C 1.610 177.142 175.510 0.038 0.000 1.024 153 N CA 1.259 54.316 53.050 0.012 0.000 0.853 153 N CB -0.817 37.700 38.487 0.051 0.000 1.008 153 N HN 0.420 nan 8.380 nan 0.000 0.424 154 Y N 1.088 121.384 120.300 -0.007 0.000 2.114 154 Y HA -0.115 4.435 4.550 0.000 0.000 0.284 154 Y C 2.251 178.138 175.900 -0.021 0.000 1.143 154 Y CA 1.079 59.180 58.100 0.002 0.000 1.135 154 Y CB -0.601 37.883 38.460 0.039 0.000 0.980 154 Y HN -0.049 nan 8.280 nan 0.000 0.499 155 I N 0.712 121.176 120.570 -0.178 0.000 2.361 155 I HA -0.225 3.945 4.170 0.000 0.000 0.251 155 I C 2.344 178.204 176.117 -0.428 0.000 1.133 155 I CA 1.462 62.564 61.300 -0.330 0.000 1.413 155 I CB -0.797 37.136 38.000 -0.112 0.000 1.073 155 I HN 0.517 nan 8.210 nan 0.000 0.424 156 I N -0.196 120.123 120.570 -0.418 0.000 2.394 156 I HA -0.132 4.038 4.170 0.000 0.000 0.251 156 I C 2.291 178.305 176.117 -0.171 0.000 1.136 156 I CA 1.794 62.804 61.300 -0.483 0.000 1.425 156 I CB -0.648 37.029 38.000 -0.539 0.000 1.079 156 I HN 0.076 nan 8.210 nan 0.000 0.425 157 A N 1.489 124.203 122.820 -0.176 0.000 1.873 157 A HA -0.049 4.271 4.320 0.000 0.000 0.215 157 A C 2.239 179.726 177.584 -0.162 0.000 1.186 157 A CA 1.719 53.687 52.037 -0.116 0.000 0.616 157 A CB -0.796 18.152 19.000 -0.086 0.000 0.823 157 A HN 0.487 nan 8.150 nan 0.000 0.442 158 I N 0.161 120.545 120.570 -0.309 0.000 2.179 158 I HA -0.225 3.945 4.170 0.000 0.000 0.242 158 I C 2.417 178.411 176.117 -0.206 0.000 1.088 158 I CA 1.349 62.479 61.300 -0.284 0.000 1.357 158 I CB -1.188 36.556 38.000 -0.425 0.000 1.051 158 I HN 0.300 nan 8.210 nan 0.000 0.409 159 I N 0.435 120.847 120.570 -0.263 0.000 2.286 159 I HA -0.240 3.930 4.170 0.000 0.000 0.248 159 I C 2.512 178.562 176.117 -0.113 0.000 1.115 159 I CA 1.005 62.133 61.300 -0.287 0.000 1.392 159 I CB -0.330 37.388 38.000 -0.470 0.000 1.065 159 I HN 0.211 nan 8.210 nan 0.000 0.418 160 E N 1.071 121.251 120.200 -0.034 0.000 2.085 160 E HA -0.267 4.084 4.350 0.000 0.000 0.194 160 E C 1.957 178.544 176.600 -0.022 0.000 0.994 160 E CA 1.803 58.199 56.400 -0.008 0.000 0.801 160 E CB -0.211 29.501 29.700 0.020 0.000 0.743 160 E HN 0.720 nan 8.360 nan 0.000 0.453 161 E N 0.127 120.304 120.200 -0.037 0.000 2.230 161 E HA -0.087 4.263 4.350 0.000 0.000 0.192 161 E C 0.520 177.113 176.600 -0.013 0.000 0.987 161 E CA 0.445 56.831 56.400 -0.022 0.000 0.841 161 E CB 0.072 29.757 29.700 -0.024 0.000 0.783 161 E HN 0.090 nan 8.360 nan 0.000 0.481 162 Q N 1.022 120.805 119.800 -0.028 0.000 3.230 162 Q HA 0.185 4.525 4.340 0.000 0.000 0.303 162 Q C -2.170 173.823 176.000 -0.013 0.000 0.884 162 Q CA -1.462 54.337 55.803 -0.006 0.000 0.859 162 Q CB 1.733 30.473 28.738 0.003 0.000 1.432 162 Q HN 0.199 nan 8.270 nan 0.000 0.403 163 P HA -0.102 nan 4.420 nan 0.000 0.237 163 P C 0.082 177.556 177.300 0.289 0.000 1.178 163 P CA 0.716 63.913 63.100 0.162 0.000 0.766 163 P CB 0.306 32.107 31.700 0.169 0.000 0.876 164 K N 0.319 120.800 120.400 0.135 0.000 2.814 164 K HA 0.160 4.480 4.320 0.000 0.000 0.213 164 K C 0.427 176.983 176.600 -0.074 0.000 1.113 164 K CA -0.301 56.049 56.287 0.106 0.000 1.145 164 K CB 0.044 32.614 32.500 0.117 0.000 0.948 164 K HN 0.042 nan 8.250 nan 0.000 0.464 165 N N 0.147 118.748 118.700 -0.165 0.000 2.321 165 N HA 0.110 4.850 4.740 0.000 0.000 0.299 165 N C 0.192 175.510 175.510 -0.320 0.000 1.048 165 N CA -0.308 52.647 53.050 -0.159 0.000 0.836 165 N CB 0.919 39.390 38.487 -0.027 0.000 1.269 165 N HN -0.008 nan 8.380 nan 0.000 0.486 166 Y N 1.938 122.124 120.300 -0.190 0.000 2.220 166 Y HA -0.137 4.414 4.550 0.000 0.000 0.291 166 Y C 2.096 177.949 175.900 -0.079 0.000 1.129 166 Y CA 1.310 59.352 58.100 -0.096 0.000 1.161 166 Y CB 0.249 38.730 38.460 0.035 0.000 0.997 166 Y HN 0.578 nan 8.280 nan 0.000 0.522 167 Q N -0.153 119.653 119.800 0.009 0.000 2.124 167 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 167 Q C 2.499 178.092 176.000 -0.678 0.000 0.977 167 Q CA 2.015 57.617 55.803 -0.335 0.000 0.850 167 Q CB -0.862 27.566 28.738 -0.517 0.000 0.901 167 Q HN 0.556 nan 8.270 nan 0.000 0.429 168 V N -3.170 116.402 119.914 -0.569 0.000 2.358 168 V HA -0.189 3.931 4.120 0.000 0.000 0.246 168 V C 1.609 177.396 176.094 -0.512 0.000 1.047 168 V CA 1.551 63.459 62.300 -0.654 0.000 1.035 168 V CB -1.069 30.456 31.823 -0.497 0.000 0.658 168 V HN 0.357 nan 8.190 nan 0.000 0.452 169 W N 0.139 121.256 121.300 -0.306 0.000 2.418 169 W HA 0.035 4.695 4.660 0.000 0.000 0.292 169 W C 2.686 179.048 176.519 -0.262 0.000 1.213 169 W CA 1.361 58.535 57.345 -0.284 0.000 1.283 169 W CB -0.563 28.787 29.460 -0.185 0.000 1.119 169 W HN 0.413 nan 8.180 nan 0.000 0.542 170 H N -1.385 117.656 119.070 -0.049 0.000 2.387 170 H HA -0.214 4.342 4.556 0.000 0.000 0.299 170 H C 2.050 177.253 175.328 -0.208 0.000 1.090 170 H CA 2.426 58.403 56.048 -0.118 0.000 1.332 170 H CB -0.486 29.224 29.762 -0.086 0.000 1.386 170 H HN 0.182 nan 8.280 nan 0.000 0.516 171 H N 0.154 118.923 119.070 -0.500 0.000 2.353 171 H HA -0.048 4.508 4.556 0.000 0.000 0.300 171 H C 2.615 177.672 175.328 -0.452 0.000 1.090 171 H CA 1.935 57.668 56.048 -0.524 0.000 1.327 171 H CB -0.071 29.347 29.762 -0.574 0.000 1.383 171 H HN 0.263 nan 8.280 nan 0.000 0.508 172 R N 0.247 120.534 120.500 -0.356 0.000 2.096 172 R HA -0.134 4.206 4.340 0.000 0.000 0.235 172 R C 2.535 178.670 176.300 -0.275 0.000 1.127 172 R CA 1.441 57.334 56.100 -0.346 0.000 0.968 172 R CB -0.145 29.902 30.300 -0.422 0.000 0.861 172 R HN 0.272 nan 8.270 nan 0.000 0.440 173 R N 0.222 120.544 120.500 -0.297 0.000 2.073 173 R HA -0.106 4.234 4.340 0.000 0.000 0.234 173 R C 2.059 178.109 176.300 -0.417 0.000 1.134 173 R CA 1.764 57.673 56.100 -0.318 0.000 0.952 173 R CB -0.276 29.698 30.300 -0.544 0.000 0.850 173 R HN 0.165 nan 8.270 nan 0.000 0.433 174 V N 1.711 121.230 119.914 -0.657 0.000 2.332 174 V HA -0.265 3.855 4.120 0.000 0.000 0.248 174 V C 2.469 178.033 176.094 -0.883 0.000 1.055 174 V CA 1.635 63.429 62.300 -0.843 0.000 1.038 174 V CB -0.407 30.755 31.823 -1.102 0.000 0.651 174 V HN 0.336 nan 8.190 nan 0.000 0.450 175 L N -0.594 120.220 121.223 -0.682 0.000 2.017 175 L HA -0.157 4.183 4.340 0.000 0.000 0.208 175 L C 2.492 179.319 176.870 -0.071 0.000 1.073 175 L CA 1.250 55.873 54.840 -0.362 0.000 0.745 175 L CB -0.657 41.236 42.059 -0.275 0.000 0.894 175 L HN 0.206 nan 8.230 nan 0.000 0.432 176 V N -0.120 119.789 119.914 -0.008 0.000 2.343 176 V HA -0.281 3.839 4.120 0.000 0.000 0.247 176 V C 2.368 178.637 176.094 0.292 0.000 1.051 176 V CA 1.826 64.226 62.300 0.167 0.000 1.036 176 V CB -0.509 31.515 31.823 0.334 0.000 0.654 176 V HN 0.458 nan 8.190 nan 0.000 0.451 177 E N -0.989 119.392 120.200 0.301 0.000 2.051 177 E HA -0.242 4.108 4.350 0.000 0.000 0.192 177 E C 2.130 178.943 176.600 0.355 0.000 0.991 177 E CA 1.698 58.312 56.400 0.355 0.000 0.799 177 E CB -0.211 29.630 29.700 0.234 0.000 0.748 177 E HN 0.643 nan 8.360 nan 0.000 0.449 178 W N 0.792 122.151 121.300 0.098 0.000 2.335 178 W HA -0.105 4.555 4.660 0.000 0.000 0.311 178 W C 2.049 178.602 176.519 0.057 0.000 1.213 178 W CA 0.770 58.148 57.345 0.055 0.000 1.274 178 W CB -0.898 28.568 29.460 0.009 0.000 1.148 178 W HN 0.102 nan 8.180 nan 0.000 0.498 179 L N 0.038 121.441 121.223 0.300 0.000 2.395 179 L HA -0.032 4.308 4.340 0.000 0.000 0.218 179 L C 1.106 178.067 176.870 0.153 0.000 1.130 179 L CA 0.673 55.618 54.840 0.176 0.000 0.826 179 L CB -0.642 41.488 42.059 0.118 0.000 0.941 179 L HN -0.065 nan 8.230 nan 0.000 0.451 180 K N 0.742 121.271 120.400 0.215 0.000 3.077 180 K HA -0.231 4.089 4.320 0.000 0.000 0.264 180 K C -0.372 176.310 176.600 0.135 0.000 1.008 180 K CA 0.728 57.170 56.287 0.258 0.000 0.740 180 K CB -1.348 31.279 32.500 0.211 0.000 1.273 180 K HN 0.244 nan 8.250 nan 0.000 0.477 181 D N -0.206 120.196 120.400 0.003 0.000 2.476 181 D HA 0.202 4.842 4.640 0.000 0.000 0.251 181 D C -2.065 174.045 176.300 -0.316 0.000 1.291 181 D CA -2.029 51.889 54.000 -0.137 0.000 0.939 181 D CB 1.402 42.171 40.800 -0.051 0.000 1.221 181 D HN -0.105 nan 8.370 nan 0.000 0.567 182 P HA 0.069 nan 4.420 nan 0.000 0.274 182 P C 0.901 178.008 177.300 -0.321 0.000 1.352 182 P CA -0.022 62.695 63.100 -0.639 0.000 0.947 182 P CB 0.343 31.279 31.700 -1.274 0.000 1.437 183 S N 0.446 116.013 115.700 -0.221 0.000 2.420 183 S HA -0.216 4.254 4.470 0.000 0.000 0.237 183 S C 1.789 176.337 174.600 -0.086 0.000 1.023 183 S CA 1.152 59.273 58.200 -0.131 0.000 0.991 183 S CB -0.961 62.185 63.200 -0.090 0.000 0.792 183 S HN 0.274 nan 8.310 nan 0.000 0.488 184 Q N -0.212 119.545 119.800 -0.072 0.000 2.384 184 Q HA 0.147 4.487 4.340 0.000 0.000 0.207 184 Q C 1.654 177.676 176.000 0.037 0.000 0.904 184 Q CA 0.095 55.886 55.803 -0.021 0.000 0.933 184 Q CB 0.142 28.861 28.738 -0.031 0.000 1.077 184 Q HN 0.519 nan 8.270 nan 0.000 0.522 185 E N 1.494 121.703 120.200 0.016 0.000 2.012 185 E HA -0.170 4.180 4.350 0.000 0.000 0.197 185 E C 2.077 178.735 176.600 0.097 0.000 1.007 185 E CA 1.057 57.524 56.400 0.110 0.000 0.816 185 E CB -0.395 29.337 29.700 0.052 0.000 0.762 185 E HN 0.339 nan 8.360 nan 0.000 0.451 186 L N 0.800 122.002 121.223 -0.035 0.000 2.079 186 L HA -0.199 4.141 4.340 0.000 0.000 0.210 186 L C 2.658 179.447 176.870 -0.134 0.000 1.081 186 L CA 1.491 56.255 54.840 -0.125 0.000 0.752 186 L CB -0.458 41.494 42.059 -0.179 0.000 0.896 186 L HN 0.217 nan 8.230 nan 0.000 0.433 187 E N 0.013 120.181 120.200 -0.053 0.000 2.107 187 E HA -0.223 4.127 4.350 0.000 0.000 0.191 187 E C 2.148 178.755 176.600 0.012 0.000 0.982 187 E CA 0.789 57.167 56.400 -0.036 0.000 0.809 187 E CB -0.030 29.668 29.700 -0.004 0.000 0.756 187 E HN 0.361 nan 8.360 nan 0.000 0.459 188 F N 1.623 121.548 119.950 -0.042 0.000 2.051 188 F HA -0.157 4.370 4.527 0.000 0.000 0.296 188 F C 1.925 177.728 175.800 0.005 0.000 1.122 188 F CA 1.560 59.549 58.000 -0.019 0.000 1.201 188 F CB -0.419 38.577 39.000 -0.008 0.000 0.978 188 F HN -0.026 nan 8.300 nan 0.000 0.472 189 I N 0.739 121.223 120.570 -0.143 0.000 2.151 189 I HA -0.361 3.809 4.170 0.000 0.000 0.243 189 I C 2.733 178.668 176.117 -0.304 0.000 1.080 189 I CA 1.410 62.580 61.300 -0.217 0.000 1.339 189 I CB -1.130 36.848 38.000 -0.037 0.000 1.039 189 I HN 0.294 nan 8.210 nan 0.000 0.409 190 A N 0.346 123.013 122.820 -0.255 0.000 1.948 190 A HA -0.336 3.984 4.320 0.000 0.000 0.220 190 A C 1.986 179.496 177.584 -0.124 0.000 1.177 190 A CA 2.515 54.451 52.037 -0.167 0.000 0.636 190 A CB -0.806 18.098 19.000 -0.160 0.000 0.815 190 A HN 0.507 nan 8.150 nan 0.000 0.449 191 D N -0.620 119.668 120.400 -0.187 0.000 2.117 191 D HA -0.120 4.520 4.640 0.000 0.000 0.198 191 D C 1.754 177.932 176.300 -0.204 0.000 0.982 191 D CA 1.156 55.056 54.000 -0.167 0.000 0.828 191 D CB -0.076 40.629 40.800 -0.160 0.000 0.967 191 D HN 0.298 nan 8.370 nan 0.000 0.464 192 I N 0.566 120.935 120.570 -0.336 0.000 2.252 192 I HA -0.186 3.984 4.170 0.000 0.000 0.245 192 I C 2.321 178.350 176.117 -0.147 0.000 1.102 192 I CA 0.862 62.019 61.300 -0.240 0.000 1.385 192 I CB -1.014 36.848 38.000 -0.229 0.000 1.064 192 I HN 0.233 nan 8.210 nan 0.000 0.414 193 L N 0.518 121.626 121.223 -0.193 0.000 2.265 193 L HA -0.187 4.153 4.340 0.000 0.000 0.215 193 L C 2.241 179.074 176.870 -0.063 0.000 1.117 193 L CA 0.902 55.638 54.840 -0.174 0.000 0.782 193 L CB -0.672 41.214 42.059 -0.288 0.000 0.914 193 L HN 0.425 nan 8.230 nan 0.000 0.441 194 N N 0.020 118.689 118.700 -0.052 0.000 2.409 194 N HA -0.158 4.583 4.740 0.000 0.000 0.179 194 N C 1.634 177.135 175.510 -0.014 0.000 1.032 194 N CA 0.793 53.831 53.050 -0.019 0.000 0.898 194 N CB 0.293 38.770 38.487 -0.017 0.000 0.971 194 N HN 0.529 nan 8.380 nan 0.000 0.441 195 Q N -0.732 119.054 119.800 -0.025 0.000 2.349 195 Q HA 0.048 4.388 4.340 0.000 0.000 0.209 195 Q C -0.471 175.535 176.000 0.010 0.000 0.920 195 Q CA 0.531 56.329 55.803 -0.008 0.000 0.901 195 Q CB 0.638 29.367 28.738 -0.014 0.000 1.021 195 Q HN 0.109 nan 8.270 nan 0.000 0.519 196 D N -0.872 119.534 120.400 0.010 0.000 2.323 196 D HA 0.270 4.910 4.640 0.000 0.000 0.242 196 D C -0.408 175.919 176.300 0.046 0.000 1.347 196 D CA -0.265 53.758 54.000 0.039 0.000 0.988 196 D CB 1.160 41.990 40.800 0.051 0.000 1.314 196 D HN 0.066 nan 8.370 nan 0.000 0.564 197 A N 3.569 126.438 122.820 0.081 0.000 2.248 197 A HA -0.047 4.273 4.320 0.000 0.000 0.210 197 A C 1.332 179.123 177.584 0.345 0.000 1.174 197 A CA 0.857 52.986 52.037 0.153 0.000 0.750 197 A CB 0.014 19.097 19.000 0.139 0.000 0.780 197 A HN 0.461 nan 8.150 nan 0.000 0.478 198 K N -0.013 120.545 120.400 0.263 0.000 2.478 198 K HA 0.089 4.409 4.320 0.000 0.000 0.205 198 K C 0.038 176.816 176.600 0.296 0.000 1.033 198 K CA -0.399 56.085 56.287 0.328 0.000 1.091 198 K CB 0.259 32.873 32.500 0.189 0.000 0.844 198 K HN 0.292 nan 8.250 nan 0.000 0.507 199 N N 1.465 120.278 118.700 0.187 0.000 2.423 199 N HA -0.106 4.634 4.740 0.000 0.000 0.275 199 N C 0.515 176.100 175.510 0.126 0.000 1.283 199 N CA 0.439 53.557 53.050 0.113 0.000 0.932 199 N CB 0.252 38.756 38.487 0.029 0.000 1.185 199 N HN 0.205 nan 8.380 nan 0.000 0.483 200 Y N 4.653 124.939 120.300 -0.025 0.000 2.128 200 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 200 Y C 2.112 177.829 175.900 -0.305 0.000 1.154 200 Y CA 1.787 59.811 58.100 -0.128 0.000 1.149 200 Y CB 0.035 38.332 38.460 -0.271 0.000 0.976 200 Y HN 0.711 nan 8.280 nan 0.000 0.505 201 H N -1.215 117.732 119.070 -0.204 0.000 2.387 201 H HA -0.108 4.448 4.556 0.000 0.000 0.299 201 H C 2.323 176.993 175.328 -1.096 0.000 1.090 201 H CA 1.126 56.783 56.048 -0.652 0.000 1.332 201 H CB -0.583 28.565 29.762 -1.023 0.000 1.386 201 H HN 0.500 nan 8.280 nan 0.000 0.516 202 A N 0.914 123.155 122.820 -0.965 0.000 1.877 202 A HA -0.174 4.146 4.320 0.000 0.000 0.216 202 A C 2.281 179.550 177.584 -0.526 0.000 1.186 202 A CA 1.271 52.716 52.037 -0.988 0.000 0.620 202 A CB -1.190 17.473 19.000 -0.562 0.000 0.822 202 A HN 0.439 nan 8.150 nan 0.000 0.443 203 W N -0.351 120.748 121.300 -0.334 0.000 2.363 203 W HA -0.145 4.515 4.660 0.000 0.000 0.296 203 W C 2.667 179.000 176.519 -0.310 0.000 1.212 203 W CA 1.380 58.557 57.345 -0.280 0.000 1.260 203 W CB -0.106 29.159 29.460 -0.324 0.000 1.131 203 W HN 0.499 nan 8.180 nan 0.000 0.530 204 Q N -0.511 119.214 119.800 -0.125 0.000 2.079 204 Q HA -0.285 4.055 4.340 0.000 0.000 0.200 204 Q C 2.095 178.109 176.000 0.024 0.000 0.974 204 Q CA 1.928 57.663 55.803 -0.112 0.000 0.840 204 Q CB -0.335 28.338 28.738 -0.108 0.000 0.898 204 Q HN 0.370 nan 8.270 nan 0.000 0.430 205 H N 0.174 119.179 119.070 -0.108 0.000 2.357 205 H HA -0.037 4.519 4.556 0.000 0.000 0.301 205 H C 2.062 177.503 175.328 0.188 0.000 1.082 205 H CA 1.930 58.029 56.048 0.086 0.000 1.342 205 H CB 0.092 29.899 29.762 0.076 0.000 1.389 205 H HN 0.121 nan 8.280 nan 0.000 0.511 206 R N 0.063 120.583 120.500 0.035 0.000 2.081 206 R HA -0.147 4.193 4.340 0.000 0.000 0.235 206 R C 2.297 178.583 176.300 -0.024 0.000 1.131 206 R CA 1.932 58.020 56.100 -0.019 0.000 0.960 206 R CB 0.010 30.292 30.300 -0.030 0.000 0.856 206 R HN 0.528 nan 8.270 nan 0.000 0.436 207 Q N -1.122 118.642 119.800 -0.059 0.000 2.079 207 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 207 Q C 1.750 177.774 176.000 0.040 0.000 0.974 207 Q CA 1.656 57.347 55.803 -0.187 0.000 0.840 207 Q CB -0.268 28.070 28.738 -0.667 0.000 0.898 207 Q HN 0.475 nan 8.270 nan 0.000 0.430 208 W N 1.091 122.340 121.300 -0.085 0.000 2.354 208 W HA -0.218 4.442 4.660 0.000 0.000 0.315 208 W C 1.883 178.387 176.519 -0.026 0.000 1.206 208 W CA 1.462 58.791 57.345 -0.026 0.000 1.290 208 W CB -0.415 29.037 29.460 -0.013 0.000 1.152 208 W HN -0.177 nan 8.180 nan 0.000 0.489 209 V N 1.534 121.368 119.914 -0.133 0.000 2.233 209 V HA -0.367 3.753 4.120 0.000 0.000 0.247 209 V C 2.322 178.270 176.094 -0.244 0.000 1.050 209 V CA 2.363 64.498 62.300 -0.275 0.000 1.010 209 V CB -1.132 30.592 31.823 -0.164 0.000 0.637 209 V HN 0.253 nan 8.190 nan 0.000 0.444 210 I N -0.478 119.928 120.570 -0.274 0.000 2.151 210 I HA -0.366 3.804 4.170 0.000 0.000 0.243 210 I C 2.686 178.359 176.117 -0.739 0.000 1.080 210 I CA 2.179 63.174 61.300 -0.509 0.000 1.339 210 I CB -0.355 37.338 38.000 -0.510 0.000 1.039 210 I HN 0.411 nan 8.210 nan 0.000 0.409 211 Q N 0.570 120.098 119.800 -0.453 0.000 2.016 211 Q HA -0.213 4.128 4.340 0.000 0.000 0.200 211 Q C 2.169 178.030 176.000 -0.232 0.000 0.978 211 Q CA 1.389 57.082 55.803 -0.183 0.000 0.833 211 Q CB 0.113 28.947 28.738 0.160 0.000 0.895 211 Q HN 0.329 nan 8.270 nan 0.000 0.427 212 E N -0.345 119.566 120.200 -0.482 0.000 2.153 212 E HA -0.156 4.194 4.350 0.000 0.000 0.194 212 E C 1.161 177.261 176.600 -0.834 0.000 0.988 212 E CA 1.013 56.972 56.400 -0.734 0.000 0.811 212 E CB 0.040 28.968 29.700 -1.287 0.000 0.746 212 E HN 0.413 nan 8.360 nan 0.000 0.466 213 F N -0.124 119.605 119.950 -0.368 0.000 2.661 213 F HA 0.291 4.818 4.527 0.000 0.000 0.306 213 F C 0.244 175.925 175.800 -0.198 0.000 1.094 213 F CA -0.416 57.431 58.000 -0.255 0.000 1.254 213 F CB 0.284 39.121 39.000 -0.271 0.000 1.040 213 F HN -0.289 nan 8.300 nan 0.000 0.562 214 R N 1.106 121.538 120.500 -0.113 0.000 3.205 214 R HA -0.191 4.149 4.340 0.000 0.000 0.249 214 R C -0.662 175.562 176.300 -0.128 0.000 0.937 214 R CA 0.249 56.325 56.100 -0.039 0.000 0.641 214 R CB -2.352 28.039 30.300 0.152 0.000 1.114 214 R HN 0.363 nan 8.270 nan 0.000 0.451 215 L N -0.312 120.670 121.223 -0.401 0.000 3.048 215 L HA 0.177 4.517 4.340 0.000 0.000 0.234 215 L C 1.010 177.720 176.870 -0.266 0.000 1.318 215 L CA -0.325 54.370 54.840 -0.243 0.000 1.109 215 L CB -0.125 41.812 42.059 -0.205 0.000 1.480 215 L HN 0.330 nan 8.230 nan 0.000 0.495 216 W N -0.658 120.636 121.300 -0.009 0.000 2.576 216 W HA -0.029 4.632 4.660 0.000 0.000 0.270 216 W C 1.801 178.310 176.519 -0.017 0.000 1.255 216 W CA -0.132 57.201 57.345 -0.019 0.000 1.314 216 W CB -0.046 29.380 29.460 -0.058 0.000 1.101 216 W HN 0.318 nan 8.180 nan 0.000 0.595 217 D N 0.542 121.052 120.400 0.182 0.000 2.157 217 D HA -0.225 4.415 4.640 0.000 0.000 0.191 217 D C 1.406 177.750 176.300 0.074 0.000 1.004 217 D CA 1.506 55.567 54.000 0.102 0.000 0.854 217 D CB -0.489 40.348 40.800 0.061 0.000 0.936 217 D HN 0.205 nan 8.370 nan 0.000 0.446 218 N N -0.272 118.465 118.700 0.062 0.000 2.184 218 N HA -0.014 4.726 4.740 0.000 0.000 0.206 218 N C 1.160 176.728 175.510 0.096 0.000 1.151 218 N CA 0.018 53.103 53.050 0.059 0.000 0.878 218 N CB 0.871 39.377 38.487 0.032 0.000 1.014 218 N HN 0.112 nan 8.380 nan 0.000 0.512 219 E N 1.196 121.470 120.200 0.122 0.000 2.106 219 E HA -0.051 4.299 4.350 0.000 0.000 0.192 219 E C 1.706 178.421 176.600 0.193 0.000 0.984 219 E CA 0.632 57.145 56.400 0.187 0.000 0.806 219 E CB -0.092 29.739 29.700 0.218 0.000 0.750 219 E HN 0.113 nan 8.360 nan 0.000 0.458 220 L N 0.827 122.120 121.223 0.118 0.000 2.141 220 L HA -0.130 4.210 4.340 0.000 0.000 0.209 220 L C 2.362 179.241 176.870 0.014 0.000 1.094 220 L CA 1.883 56.747 54.840 0.039 0.000 0.763 220 L CB -0.577 41.475 42.059 -0.013 0.000 0.908 220 L HN 0.268 nan 8.230 nan 0.000 0.437 221 Q N -1.952 117.877 119.800 0.047 0.000 2.084 221 Q HA -0.291 4.049 4.340 0.000 0.000 0.202 221 Q C 2.264 178.308 176.000 0.072 0.000 0.978 221 Q CA 1.944 57.769 55.803 0.036 0.000 0.844 221 Q CB -0.405 28.363 28.738 0.050 0.000 0.898 221 Q HN 0.596 nan 8.270 nan 0.000 0.426 222 Y N 0.397 120.701 120.300 0.006 0.000 2.181 222 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 222 Y C 2.010 177.925 175.900 0.026 0.000 1.146 222 Y CA 1.455 59.568 58.100 0.023 0.000 1.164 222 Y CB -0.336 38.153 38.460 0.048 0.000 0.982 222 Y HN -0.039 nan 8.280 nan 0.000 0.515 223 V N 0.478 120.397 119.914 0.009 0.000 2.343 223 V HA -0.305 3.815 4.120 0.000 0.000 0.247 223 V C 2.053 178.014 176.094 -0.221 0.000 1.051 223 V CA 2.260 64.487 62.300 -0.123 0.000 1.036 223 V CB -0.632 31.137 31.823 -0.090 0.000 0.654 223 V HN 0.384 nan 8.190 nan 0.000 0.451 224 D N -0.724 119.572 120.400 -0.175 0.000 2.144 224 D HA -0.198 4.442 4.640 0.000 0.000 0.199 224 D C 2.167 178.384 176.300 -0.139 0.000 0.984 224 D CA 1.365 55.263 54.000 -0.171 0.000 0.834 224 D CB -0.214 40.504 40.800 -0.136 0.000 0.955 224 D HN 0.525 nan 8.370 nan 0.000 0.465 225 Q N 0.250 119.964 119.800 -0.143 0.000 2.050 225 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 225 Q C 2.358 178.253 176.000 -0.174 0.000 0.980 225 Q CA 0.864 56.586 55.803 -0.135 0.000 0.840 225 Q CB -0.088 28.575 28.738 -0.125 0.000 0.898 225 Q HN 0.290 nan 8.270 nan 0.000 0.424 226 L N 0.473 121.532 121.223 -0.273 0.000 2.141 226 L HA -0.157 4.183 4.340 0.000 0.000 0.209 226 L C 2.467 179.240 176.870 -0.161 0.000 1.094 226 L CA 0.629 55.335 54.840 -0.223 0.000 0.763 226 L CB -0.360 41.546 42.059 -0.255 0.000 0.908 226 L HN 0.326 nan 8.230 nan 0.000 0.437 227 L N -0.293 120.806 121.223 -0.208 0.000 2.201 227 L HA -0.204 4.136 4.340 0.000 0.000 0.212 227 L C 2.641 179.454 176.870 -0.095 0.000 1.105 227 L CA 1.099 55.812 54.840 -0.211 0.000 0.775 227 L CB -0.352 41.503 42.059 -0.339 0.000 0.913 227 L HN 0.256 nan 8.230 nan 0.000 0.440 228 K N 0.169 120.523 120.400 -0.076 0.000 2.057 228 K HA -0.165 4.155 4.320 0.000 0.000 0.206 228 K C 1.938 178.523 176.600 -0.026 0.000 1.050 228 K CA 1.282 57.548 56.287 -0.035 0.000 0.935 228 K CB 0.114 32.595 32.500 -0.031 0.000 0.715 228 K HN 0.355 nan 8.250 nan 0.000 0.439 229 E N 0.004 120.180 120.200 -0.039 0.000 2.051 229 E HA -0.149 4.201 4.350 0.000 0.000 0.192 229 E C 0.213 176.812 176.600 -0.002 0.000 0.991 229 E CA 0.880 57.268 56.400 -0.020 0.000 0.799 229 E CB 0.144 29.826 29.700 -0.030 0.000 0.748 229 E HN 0.109 nan 8.360 nan 0.000 0.449 230 D N -0.301 120.096 120.400 -0.004 0.000 2.323 230 D HA 0.022 4.662 4.640 0.000 0.000 0.242 230 D C -0.040 176.284 176.300 0.041 0.000 1.347 230 D CA -0.206 53.810 54.000 0.027 0.000 0.988 230 D CB 1.508 42.331 40.800 0.038 0.000 1.314 230 D HN -0.110 nan 8.370 nan 0.000 0.564 231 V N 4.531 124.485 119.914 0.067 0.000 3.026 231 V HA -0.057 4.063 4.120 0.000 0.000 0.265 231 V C 1.639 177.918 176.094 0.308 0.000 1.121 231 V CA 1.505 63.891 62.300 0.144 0.000 1.142 231 V CB -0.316 31.587 31.823 0.133 0.000 0.730 231 V HN 0.406 nan 8.190 nan 0.000 0.503 232 R N 0.393 121.009 120.500 0.194 0.000 2.317 232 R HA 0.126 4.466 4.340 0.000 0.000 0.208 232 R C 0.668 177.078 176.300 0.184 0.000 0.914 232 R CA -0.152 56.057 56.100 0.181 0.000 1.060 232 R CB -0.197 30.168 30.300 0.108 0.000 1.015 232 R HN 0.346 nan 8.270 nan 0.000 0.498 233 N N 1.645 120.453 118.700 0.181 0.000 2.402 233 N HA -0.052 4.688 4.740 0.000 0.000 0.259 233 N C 0.367 175.985 175.510 0.181 0.000 1.167 233 N CA 0.191 53.316 53.050 0.125 0.000 0.949 233 N CB 0.621 39.143 38.487 0.059 0.000 1.212 233 N HN 0.017 nan 8.380 nan 0.000 0.493 234 N N 1.703 120.488 118.700 0.142 0.000 2.289 234 N HA -0.078 4.662 4.740 0.000 0.000 0.184 234 N C 1.090 176.588 175.510 -0.021 0.000 1.016 234 N CA 1.119 54.243 53.050 0.124 0.000 0.872 234 N CB 0.254 38.766 38.487 0.041 0.000 0.973 234 N HN 0.373 nan 8.380 nan 0.000 0.433 235 S N -1.034 114.568 115.700 -0.163 0.000 2.399 235 S HA -0.056 4.414 4.470 0.000 0.000 0.231 235 S C 1.906 176.038 174.600 -0.781 0.000 1.022 235 S CA 0.846 58.724 58.200 -0.537 0.000 0.983 235 S CB -0.121 62.700 63.200 -0.631 0.000 0.803 235 S HN 0.180 nan 8.310 nan 0.000 0.480 236 V N -0.280 119.345 119.914 -0.483 0.000 2.453 236 V HA -0.102 4.018 4.120 0.000 0.000 0.247 236 V C 1.803 177.661 176.094 -0.394 0.000 1.048 236 V CA 1.165 63.178 62.300 -0.480 0.000 1.049 236 V CB -0.750 30.880 31.823 -0.322 0.000 0.672 236 V HN 0.571 nan 8.190 nan 0.000 0.457 237 W N 0.630 121.773 121.300 -0.262 0.000 2.388 237 W HA -0.132 4.528 4.660 0.000 0.000 0.294 237 W C 2.509 178.924 176.519 -0.174 0.000 1.212 237 W CA 1.594 58.775 57.345 -0.272 0.000 1.271 237 W CB -0.503 28.816 29.460 -0.234 0.000 1.126 237 W HN 0.308 nan 8.180 nan 0.000 0.535 238 N N 0.257 118.975 118.700 0.031 0.000 2.142 238 N HA -0.244 4.496 4.740 0.000 0.000 0.186 238 N C 1.737 177.269 175.510 0.037 0.000 1.023 238 N CA 1.715 54.775 53.050 0.018 0.000 0.852 238 N CB -0.331 38.078 38.487 -0.129 0.000 0.998 238 N HN 0.014 nan 8.380 nan 0.000 0.424 239 Q N 0.744 120.444 119.800 -0.167 0.000 2.119 239 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 239 Q C 2.086 178.186 176.000 0.166 0.000 0.972 239 Q CA 1.339 57.120 55.803 -0.037 0.000 0.847 239 Q CB -0.248 28.336 28.738 -0.257 0.000 0.903 239 Q HN 0.360 nan 8.270 nan 0.000 0.433 240 R N -1.033 119.491 120.500 0.040 0.000 2.091 240 R HA -0.211 4.129 4.340 0.000 0.000 0.238 240 R C 2.326 178.786 176.300 0.266 0.000 1.136 240 R CA 1.663 57.791 56.100 0.047 0.000 0.959 240 R CB -0.450 29.735 30.300 -0.191 0.000 0.856 240 R HN 0.495 nan 8.270 nan 0.000 0.437 241 H N -0.443 118.822 119.070 0.326 0.000 2.389 241 H HA -0.162 4.394 4.556 0.000 0.000 0.299 241 H C 1.799 177.359 175.328 0.387 0.000 1.081 241 H CA 1.793 58.143 56.048 0.502 0.000 1.345 241 H CB -0.205 29.851 29.762 0.490 0.000 1.393 241 H HN 0.247 nan 8.280 nan 0.000 0.520 242 F N 1.119 121.272 119.950 0.338 0.000 2.102 242 F HA -0.198 4.329 4.527 0.000 0.000 0.298 242 F C 2.401 178.337 175.800 0.227 0.000 1.105 242 F CA 1.449 59.616 58.000 0.279 0.000 1.239 242 F CB -0.781 38.364 39.000 0.243 0.000 0.991 242 F HN -0.063 nan 8.300 nan 0.000 0.474 243 V N 1.116 121.160 119.914 0.216 0.000 2.255 243 V HA -0.334 3.786 4.120 0.000 0.000 0.247 243 V C 2.484 178.462 176.094 -0.193 0.000 1.051 243 V CA 2.352 64.703 62.300 0.085 0.000 1.018 243 V CB -0.677 31.266 31.823 0.199 0.000 0.641 243 V HN 0.394 nan 8.190 nan 0.000 0.445 244 I N 1.036 121.499 120.570 -0.178 0.000 2.179 244 I HA -0.231 3.940 4.170 0.000 0.000 0.242 244 I C 2.638 178.431 176.117 -0.539 0.000 1.088 244 I CA 1.890 62.945 61.300 -0.409 0.000 1.357 244 I CB -0.592 37.084 38.000 -0.539 0.000 1.051 244 I HN 0.475 nan 8.210 nan 0.000 0.409 245 S N 0.394 115.847 115.700 -0.411 0.000 2.442 245 S HA -0.104 4.366 4.470 0.000 0.000 0.236 245 S C 1.522 175.912 174.600 -0.349 0.000 1.007 245 S CA 0.984 59.006 58.200 -0.297 0.000 0.965 245 S CB -0.463 62.689 63.200 -0.080 0.000 0.773 245 S HN 0.473 nan 8.310 nan 0.000 0.504 246 N N 1.116 119.494 118.700 -0.537 0.000 2.280 246 N HA 0.084 4.824 4.740 0.000 0.000 0.192 246 N C 1.205 176.176 175.510 -0.898 0.000 1.109 246 N CA 1.141 53.733 53.050 -0.763 0.000 0.855 246 N CB 0.542 38.326 38.487 -1.171 0.000 0.974 246 N HN 0.789 nan 8.380 nan 0.000 0.482 247 T N -2.021 112.115 114.554 -0.697 0.000 3.556 247 T HA -0.020 4.330 4.350 0.000 0.000 0.204 247 T C 2.026 176.500 174.700 -0.377 0.000 0.896 247 T CA 0.907 62.667 62.100 -0.567 0.000 1.380 247 T CB -0.733 67.861 68.868 -0.456 0.000 1.584 247 T HN 0.032 nan 8.240 nan 0.000 0.411 248 T N -0.667 113.687 114.554 -0.333 0.000 3.043 248 T HA 0.454 4.804 4.350 0.000 0.000 0.263 248 T C 1.401 175.940 174.700 -0.268 0.000 1.094 248 T CA 0.654 62.596 62.100 -0.264 0.000 1.127 248 T CB -1.091 67.635 68.868 -0.237 0.000 0.905 248 T HN 1.524 nan 8.240 nan 0.000 0.490 249 G N 0.367 108.953 108.800 -0.356 0.000 2.795 249 G HA2 -0.185 3.775 3.960 0.000 0.000 0.664 249 G HA3 -0.185 3.775 3.960 0.000 0.000 0.664 249 G C -0.207 174.471 174.900 -0.369 0.000 1.381 249 G CA -0.169 44.752 45.100 -0.298 0.000 0.853 249 G HN 0.351 nan 8.290 nan 0.000 0.545 250 Y N 0.258 120.497 120.300 -0.102 0.000 2.458 250 Y HA 0.261 4.811 4.550 0.000 0.000 0.256 250 Y C 2.835 178.713 175.900 -0.036 0.000 1.159 250 Y CA 0.992 59.046 58.100 -0.076 0.000 1.261 250 Y CB 0.812 39.220 38.460 -0.086 0.000 1.119 250 Y HN 0.456 nan 8.280 nan 0.000 0.524 251 S N -0.517 115.231 115.700 0.080 0.000 2.406 251 S HA -0.155 4.315 4.470 0.000 0.000 0.228 251 S C 0.481 175.103 174.600 0.037 0.000 1.020 251 S CA 0.630 58.867 58.200 0.062 0.000 0.965 251 S CB -0.374 62.845 63.200 0.033 0.000 0.798 251 S HN 0.421 nan 8.310 nan 0.000 0.488 252 D N 1.458 121.857 120.400 -0.002 0.000 2.402 252 D HA 0.014 4.654 4.640 0.000 0.000 0.268 252 D C 1.145 177.452 176.300 0.012 0.000 1.294 252 D CA 0.149 54.140 54.000 -0.014 0.000 0.945 252 D CB 0.390 41.158 40.800 -0.053 0.000 1.112 252 D HN 0.088 nan 8.370 nan 0.000 0.517 253 R N 3.241 123.758 120.500 0.028 0.000 2.117 253 R HA -0.230 4.110 4.340 0.000 0.000 0.243 253 R C 1.972 178.292 176.300 0.033 0.000 1.143 253 R CA 1.431 57.559 56.100 0.046 0.000 0.968 253 R CB -0.279 30.050 30.300 0.047 0.000 0.863 253 R HN 0.567 nan 8.270 nan 0.000 0.444 254 A N 0.539 123.366 122.820 0.012 0.000 1.898 254 A HA -0.096 4.224 4.320 0.000 0.000 0.216 254 A C 2.368 179.953 177.584 0.001 0.000 1.181 254 A CA 1.264 53.304 52.037 0.005 0.000 0.620 254 A CB -0.403 18.593 19.000 -0.008 0.000 0.819 254 A HN 0.112 nan 8.150 nan 0.000 0.442 255 V N -0.291 119.614 119.914 -0.015 0.000 2.270 255 V HA -0.222 3.898 4.120 0.000 0.000 0.245 255 V C 2.475 178.588 176.094 0.031 0.000 1.043 255 V CA 1.934 64.215 62.300 -0.032 0.000 1.014 255 V CB -0.821 30.936 31.823 -0.110 0.000 0.645 255 V HN 0.581 nan 8.190 nan 0.000 0.447 256 L N 0.670 121.935 121.223 0.070 0.000 2.013 256 L HA -0.239 4.101 4.340 0.000 0.000 0.212 256 L C 2.500 179.406 176.870 0.061 0.000 1.073 256 L CA 2.713 57.623 54.840 0.117 0.000 0.753 256 L CB -0.779 41.342 42.059 0.103 0.000 0.890 256 L HN 0.556 nan 8.230 nan 0.000 0.432 257 E N -0.371 119.855 120.200 0.044 0.000 2.038 257 E HA -0.305 4.045 4.350 0.000 0.000 0.195 257 E C 2.470 179.096 176.600 0.044 0.000 1.000 257 E CA 1.821 58.240 56.400 0.032 0.000 0.803 257 E CB -0.439 29.280 29.700 0.033 0.000 0.750 257 E HN 0.448 nan 8.360 nan 0.000 0.448 258 R N 0.040 120.569 120.500 0.048 0.000 2.091 258 R HA -0.190 4.150 4.340 0.000 0.000 0.238 258 R C 2.057 178.427 176.300 0.117 0.000 1.136 258 R CA 1.773 57.908 56.100 0.060 0.000 0.959 258 R CB -0.175 30.140 30.300 0.025 0.000 0.856 258 R HN 0.229 nan 8.270 nan 0.000 0.437 259 E N 0.102 120.387 120.200 0.141 0.000 2.051 259 E HA -0.132 4.218 4.350 0.000 0.000 0.192 259 E C 2.090 178.845 176.600 0.258 0.000 0.991 259 E CA 1.222 57.778 56.400 0.259 0.000 0.799 259 E CB -0.248 29.648 29.700 0.327 0.000 0.748 259 E HN 0.211 nan 8.360 nan 0.000 0.449 260 V N 1.837 121.817 119.914 0.109 0.000 2.358 260 V HA -0.226 3.894 4.120 0.000 0.000 0.246 260 V C 2.465 178.575 176.094 0.027 0.000 1.047 260 V CA 1.395 63.709 62.300 0.023 0.000 1.035 260 V CB -0.428 31.352 31.823 -0.072 0.000 0.658 260 V HN 0.189 nan 8.190 nan 0.000 0.452 261 Q N -0.741 119.092 119.800 0.054 0.000 2.061 261 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 261 Q C 2.150 178.192 176.000 0.071 0.000 0.984 261 Q CA 2.243 58.069 55.803 0.038 0.000 0.846 261 Q CB -0.625 28.144 28.738 0.053 0.000 0.902 261 Q HN 0.777 nan 8.270 nan 0.000 0.421 262 Y N 1.724 122.041 120.300 0.028 0.000 2.128 262 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 262 Y C 2.324 178.272 175.900 0.081 0.000 1.154 262 Y CA 2.196 60.328 58.100 0.053 0.000 1.149 262 Y CB -0.439 38.072 38.460 0.084 0.000 0.976 262 Y HN 0.096 nan 8.280 nan 0.000 0.505 263 T N 1.307 115.958 114.554 0.161 0.000 2.708 263 T HA -0.192 4.158 4.350 0.000 0.000 0.266 263 T C 2.057 176.619 174.700 -0.230 0.000 1.037 263 T CA 1.794 63.916 62.100 0.037 0.000 1.146 263 T CB -0.613 68.351 68.868 0.159 0.000 0.865 263 T HN 0.319 nan 8.240 nan 0.000 0.435 264 L N 0.694 121.780 121.223 -0.228 0.000 2.083 264 L HA -0.099 4.241 4.340 0.000 0.000 0.209 264 L C 2.839 179.537 176.870 -0.288 0.000 1.083 264 L CA 1.170 55.818 54.840 -0.319 0.000 0.752 264 L CB -0.457 41.452 42.059 -0.249 0.000 0.899 264 L HN 0.203 nan 8.230 nan 0.000 0.433 265 E N 0.103 120.169 120.200 -0.225 0.000 2.106 265 E HA -0.206 4.144 4.350 0.000 0.000 0.192 265 E C 2.184 178.641 176.600 -0.237 0.000 0.984 265 E CA 1.389 57.665 56.400 -0.206 0.000 0.806 265 E CB 0.002 29.606 29.700 -0.160 0.000 0.750 265 E HN 0.203 nan 8.360 nan 0.000 0.458 266 M N -0.216 119.203 119.600 -0.301 0.000 2.200 266 M HA -0.022 4.458 4.480 0.000 0.000 0.265 266 M C 2.360 178.536 176.300 -0.206 0.000 1.066 266 M CA 1.020 56.178 55.300 -0.236 0.000 1.127 266 M CB -0.717 31.768 32.600 -0.192 0.000 1.379 266 M HN 0.183 nan 8.290 nan 0.000 0.420 267 I N 0.081 120.455 120.570 -0.327 0.000 2.286 267 I HA -0.321 3.849 4.170 0.000 0.000 0.248 267 I C 2.269 178.255 176.117 -0.219 0.000 1.115 267 I CA 1.259 62.327 61.300 -0.388 0.000 1.392 267 I CB -0.293 37.245 38.000 -0.769 0.000 1.065 267 I HN 0.330 nan 8.210 nan 0.000 0.418 268 K N 0.171 120.413 120.400 -0.263 0.000 2.097 268 K HA -0.147 4.173 4.320 0.000 0.000 0.205 268 K C 1.936 178.512 176.600 -0.039 0.000 1.050 268 K CA 1.119 57.237 56.287 -0.281 0.000 0.938 268 K CB -0.088 32.215 32.500 -0.329 0.000 0.718 268 K HN 0.106 nan 8.250 nan 0.000 0.442 269 L N 0.034 121.234 121.223 -0.039 0.000 2.156 269 L HA -0.070 4.270 4.340 0.000 0.000 0.208 269 L C 0.647 177.558 176.870 0.068 0.000 1.095 269 L CA 1.308 56.160 54.840 0.021 0.000 0.770 269 L CB 0.204 42.256 42.059 -0.012 0.000 0.914 269 L HN -0.125 nan 8.230 nan 0.000 0.439 270 V N 0.400 120.352 119.914 0.064 0.000 2.554 270 V HA 0.200 4.320 4.120 0.000 0.000 0.258 270 V C -1.597 174.590 176.094 0.155 0.000 0.919 270 V CA -0.738 61.633 62.300 0.119 0.000 0.910 270 V CB 1.122 33.003 31.823 0.097 0.000 1.100 270 V HN 0.034 nan 8.190 nan 0.000 0.491 271 P HA -0.172 nan 4.420 nan 0.000 0.220 271 P C 0.741 178.194 177.300 0.254 0.000 1.144 271 P CA 1.511 64.759 63.100 0.248 0.000 0.800 271 P CB 0.274 32.107 31.700 0.222 0.000 0.772 272 H N -2.056 117.211 119.070 0.328 0.000 2.586 272 H HA 0.134 4.690 4.556 0.000 0.000 0.273 272 H C 0.688 176.165 175.328 0.248 0.000 0.997 272 H CA -0.298 55.977 56.048 0.378 0.000 1.177 272 H CB -0.447 29.482 29.762 0.278 0.000 1.471 272 H HN 0.038 nan 8.280 nan 0.000 0.538 273 N N 1.634 120.471 118.700 0.229 0.000 2.402 273 N HA -0.083 4.657 4.740 0.000 0.000 0.259 273 N C 1.094 176.561 175.510 -0.072 0.000 1.167 273 N CA 0.198 53.289 53.050 0.068 0.000 0.949 273 N CB 0.530 39.046 38.487 0.047 0.000 1.212 273 N HN 0.385 nan 8.380 nan 0.000 0.493 274 E N 2.124 122.145 120.200 -0.298 0.000 2.209 274 E HA -0.173 4.177 4.350 0.000 0.000 0.196 274 E C 0.846 177.279 176.600 -0.278 0.000 0.993 274 E CA 0.848 56.938 56.400 -0.517 0.000 0.819 274 E CB 0.248 29.598 29.700 -0.584 0.000 0.745 274 E HN 0.638 nan 8.360 nan 0.000 0.477 275 S N 0.118 115.643 115.700 -0.292 0.000 2.356 275 S HA -0.161 4.309 4.470 0.000 0.000 0.223 275 S C 1.997 176.102 174.600 -0.826 0.000 1.032 275 S CA 0.998 58.911 58.200 -0.478 0.000 1.005 275 S CB -0.211 62.699 63.200 -0.484 0.000 0.867 275 S HN 0.494 nan 8.310 nan 0.000 0.449 276 A N 0.413 122.686 122.820 -0.911 0.000 1.908 276 A HA -0.138 4.182 4.320 0.000 0.000 0.218 276 A C 1.840 179.079 177.584 -0.574 0.000 1.181 276 A CA 1.391 52.808 52.037 -1.034 0.000 0.627 276 A CB -1.047 17.521 19.000 -0.720 0.000 0.818 276 A HN 0.678 nan 8.150 nan 0.000 0.445 277 W N 0.379 121.483 121.300 -0.328 0.000 2.358 277 W HA -0.135 4.525 4.660 0.000 0.000 0.303 277 W C 2.133 178.630 176.519 -0.036 0.000 1.208 277 W CA 1.189 58.462 57.345 -0.120 0.000 1.274 277 W CB -0.304 29.094 29.460 -0.104 0.000 1.138 277 W HN 0.323 nan 8.180 nan 0.000 0.515 278 N N -0.946 117.792 118.700 0.062 0.000 2.244 278 N HA -0.211 4.529 4.740 0.000 0.000 0.183 278 N C 1.353 176.870 175.510 0.012 0.000 1.016 278 N CA 1.302 54.364 53.050 0.019 0.000 0.866 278 N CB -1.069 37.389 38.487 -0.047 0.000 0.980 278 N HN 0.200 nan 8.380 nan 0.000 0.430 279 Y N 1.365 121.539 120.300 -0.210 0.000 2.163 279 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 279 Y C 2.230 178.098 175.900 -0.054 0.000 1.136 279 Y CA 0.921 58.942 58.100 -0.131 0.000 1.147 279 Y CB -0.659 37.674 38.460 -0.212 0.000 0.987 279 Y HN -0.024 nan 8.280 nan 0.000 0.509 280 L N 1.112 122.296 121.223 -0.066 0.000 2.013 280 L HA -0.232 4.108 4.340 0.000 0.000 0.212 280 L C 2.491 179.389 176.870 0.046 0.000 1.073 280 L CA 2.499 57.300 54.840 -0.066 0.000 0.753 280 L CB -0.876 41.154 42.059 -0.048 0.000 0.890 280 L HN 0.279 nan 8.230 nan 0.000 0.432 281 K N -1.108 119.394 120.400 0.170 0.000 2.097 281 K HA -0.095 4.226 4.320 0.000 0.000 0.205 281 K C 2.003 178.535 176.600 -0.113 0.000 1.050 281 K CA 1.246 57.515 56.287 -0.029 0.000 0.938 281 K CB -0.587 31.796 32.500 -0.195 0.000 0.718 281 K HN 0.468 nan 8.250 nan 0.000 0.442 282 G N 2.051 110.773 108.800 -0.131 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 1.487 176.247 174.900 -0.233 0.000 1.168 282 G CA 1.204 46.201 45.100 -0.171 0.000 0.771 282 G HN 0.543 nan 8.290 nan 0.000 0.551 283 I N -2.216 118.121 120.570 -0.389 0.000 3.111 283 I HA 0.252 4.422 4.170 0.000 0.000 0.272 283 I C 1.971 177.895 176.117 -0.322 0.000 1.268 283 I CA 0.722 61.711 61.300 -0.519 0.000 1.467 283 I CB -0.047 37.441 38.000 -0.854 0.000 1.087 283 I HN 0.101 nan 8.210 nan 0.000 0.467 284 L N 0.807 121.901 121.223 -0.213 0.000 2.537 284 L HA 0.079 4.419 4.340 0.000 0.000 0.224 284 L C 2.719 179.591 176.870 0.002 0.000 1.065 284 L CA 0.382 55.139 54.840 -0.138 0.000 0.860 284 L CB -0.390 41.559 42.059 -0.184 0.000 1.086 284 L HN 0.289 nan 8.230 nan 0.000 0.482 285 Q N 0.149 119.925 119.800 -0.040 0.000 2.234 285 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 285 Q C 1.047 177.056 176.000 0.015 0.000 0.980 285 Q CA 1.875 57.667 55.803 -0.017 0.000 0.869 285 Q CB -0.261 28.439 28.738 -0.063 0.000 0.912 285 Q HN 0.318 nan 8.270 nan 0.000 0.436 286 D N 0.524 120.931 120.400 0.012 0.000 2.144 286 D HA -0.073 4.567 4.640 0.000 0.000 0.200 286 D C 1.909 178.241 176.300 0.052 0.000 0.978 286 D CA 0.770 54.787 54.000 0.028 0.000 0.833 286 D CB 0.068 40.883 40.800 0.024 0.000 0.961 286 D HN 0.180 nan 8.370 nan 0.000 0.470 287 R N -0.205 120.350 120.500 0.092 0.000 2.153 287 R HA 0.233 4.573 4.340 0.000 0.000 0.218 287 R C 0.818 177.167 176.300 0.081 0.000 1.072 287 R CA 0.711 56.873 56.100 0.102 0.000 0.990 287 R CB -0.226 30.182 30.300 0.179 0.000 0.889 287 R HN 0.176 nan 8.270 nan 0.000 0.452 288 G N 0.111 108.984 108.800 0.122 0.000 3.326 288 G HA2 -0.117 3.843 3.960 0.000 0.000 0.681 288 G HA3 -0.117 3.843 3.960 0.000 0.000 0.681 288 G C 0.329 175.334 174.900 0.174 0.000 1.255 288 G CA -0.720 44.434 45.100 0.091 0.000 0.976 288 G HN 0.094 nan 8.290 nan 0.000 0.563 289 L N 1.635 122.948 121.223 0.149 0.000 2.131 289 L HA -0.098 4.242 4.340 0.000 0.000 0.210 289 L C 3.104 180.102 176.870 0.213 0.000 1.092 289 L CA 2.108 57.077 54.840 0.215 0.000 0.759 289 L CB -0.386 41.741 42.059 0.114 0.000 0.903 289 L HN 0.854 nan 8.230 nan 0.000 0.435 290 S N -0.335 115.430 115.700 0.108 0.000 2.474 290 S HA -0.225 4.245 4.470 0.000 0.000 0.235 290 S C 2.009 176.606 174.600 -0.004 0.000 0.997 290 S CA 0.699 58.937 58.200 0.063 0.000 0.949 290 S CB -0.471 62.750 63.200 0.035 0.000 0.766 290 S HN 0.414 nan 8.310 nan 0.000 0.517 291 R N 0.353 120.797 120.500 -0.094 0.000 2.241 291 R HA -0.036 4.304 4.340 0.000 0.000 0.224 291 R C -0.459 175.516 176.300 -0.541 0.000 1.101 291 R CA 0.801 56.683 56.100 -0.363 0.000 0.995 291 R CB -0.083 29.887 30.300 -0.550 0.000 0.870 291 R HN 0.568 nan 8.270 nan 0.000 0.463 292 Y N 0.756 121.074 120.300 0.031 0.000 2.919 292 Y HA 0.312 4.862 4.550 0.000 0.000 0.341 292 Y C -1.572 174.349 175.900 0.034 0.000 1.045 292 Y CA -2.664 55.454 58.100 0.031 0.000 1.218 292 Y CB 1.384 39.865 38.460 0.036 0.000 1.137 292 Y HN 0.059 nan 8.280 nan 0.000 0.577 293 P HA -0.192 nan 4.420 nan 0.000 0.218 293 P C 0.617 177.967 177.300 0.083 0.000 1.148 293 P CA 1.490 64.637 63.100 0.078 0.000 0.822 293 P CB 0.605 32.330 31.700 0.041 0.000 0.784 294 N N -0.443 118.310 118.700 0.089 0.000 2.396 294 N HA -0.066 4.674 4.740 0.000 0.000 0.180 294 N C 1.766 177.308 175.510 0.053 0.000 1.028 294 N CA 0.277 53.365 53.050 0.064 0.000 0.893 294 N CB -1.038 37.483 38.487 0.056 0.000 0.967 294 N HN 0.087 nan 8.380 nan 0.000 0.440 295 L N 0.953 122.223 121.223 0.079 0.000 1.971 295 L HA -0.141 4.199 4.340 0.000 0.000 0.215 295 L C 2.066 178.951 176.870 0.025 0.000 1.072 295 L CA 1.370 56.237 54.840 0.045 0.000 0.758 295 L CB -1.107 41.014 42.059 0.104 0.000 0.889 295 L HN 0.117 nan 8.230 nan 0.000 0.433 296 L N 0.404 121.661 121.223 0.056 0.000 1.978 296 L HA -0.297 4.043 4.340 0.000 0.000 0.218 296 L C 2.322 179.209 176.870 0.029 0.000 1.075 296 L CA 2.211 57.074 54.840 0.038 0.000 0.767 296 L CB -1.408 40.688 42.059 0.061 0.000 0.890 296 L HN 0.472 nan 8.230 nan 0.000 0.434 297 N N -0.176 118.547 118.700 0.039 0.000 2.061 297 N HA -0.249 4.491 4.740 0.000 0.000 0.193 297 N C 1.779 177.298 175.510 0.016 0.000 1.030 297 N CA 2.023 55.093 53.050 0.032 0.000 0.856 297 N CB -0.565 37.942 38.487 0.032 0.000 1.023 297 N HN 0.626 nan 8.380 nan 0.000 0.424 298 Q N 0.276 120.076 119.800 0.001 0.000 2.170 298 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 298 Q C 2.250 178.230 176.000 -0.033 0.000 0.976 298 Q CA 0.683 56.473 55.803 -0.022 0.000 0.858 298 Q CB -0.095 28.618 28.738 -0.041 0.000 0.907 298 Q HN 0.402 nan 8.270 nan 0.000 0.433 299 L N 0.260 121.463 121.223 -0.035 0.000 2.072 299 L HA -0.163 4.177 4.340 0.000 0.000 0.205 299 L C 2.293 179.173 176.870 0.017 0.000 1.079 299 L CA 0.790 55.617 54.840 -0.022 0.000 0.752 299 L CB -0.396 41.643 42.059 -0.033 0.000 0.906 299 L HN 0.256 nan 8.230 nan 0.000 0.436 300 L N -0.244 120.989 121.223 0.017 0.000 2.079 300 L HA -0.254 4.086 4.340 0.000 0.000 0.210 300 L C 1.950 178.841 176.870 0.035 0.000 1.081 300 L CA 1.049 55.907 54.840 0.030 0.000 0.752 300 L CB -0.648 41.433 42.059 0.038 0.000 0.896 300 L HN 0.299 nan 8.230 nan 0.000 0.433 301 D N -0.120 120.297 120.400 0.029 0.000 2.350 301 D HA -0.093 4.547 4.640 0.000 0.000 0.216 301 D C 2.112 178.450 176.300 0.064 0.000 0.968 301 D CA 0.961 54.982 54.000 0.036 0.000 0.894 301 D CB 0.109 40.921 40.800 0.020 0.000 0.909 301 D HN 0.371 nan 8.370 nan 0.000 0.520 302 L N 0.125 121.392 121.223 0.072 0.000 2.513 302 L HA 0.033 4.373 4.340 0.000 0.000 0.222 302 L C 2.242 179.204 176.870 0.153 0.000 1.096 302 L CA 0.017 54.945 54.840 0.147 0.000 0.857 302 L CB 0.015 42.131 42.059 0.094 0.000 1.026 302 L HN -0.132 nan 8.230 nan 0.000 0.469 303 Q N 0.619 120.469 119.800 0.084 0.000 2.156 303 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 303 Q C -0.328 175.696 176.000 0.039 0.000 0.995 303 Q CA 2.055 57.888 55.803 0.049 0.000 0.877 303 Q CB -1.324 27.431 28.738 0.028 0.000 0.920 303 Q HN 0.455 nan 8.270 nan 0.000 0.416 304 P HA -0.098 nan 4.420 nan 0.000 0.202 304 P C 1.179 178.467 177.300 -0.020 0.000 1.189 304 P CA 1.833 64.940 63.100 0.012 0.000 0.921 304 P CB -0.205 31.504 31.700 0.016 0.000 0.756 305 S N -2.634 113.026 115.700 -0.067 0.000 2.710 305 S HA 0.062 4.532 4.470 0.000 0.000 0.224 305 S C 0.245 174.555 174.600 -0.484 0.000 0.948 305 S CA 0.181 58.234 58.200 -0.245 0.000 0.949 305 S CB -1.173 61.839 63.200 -0.312 0.000 0.778 305 S HN 0.287 nan 8.310 nan 0.000 0.498 306 H N -0.140 118.952 119.070 0.037 0.000 3.109 306 H HA 0.401 4.957 4.556 0.000 0.000 0.248 306 H C 0.139 175.481 175.328 0.024 0.000 1.177 306 H CA -0.284 55.792 56.048 0.046 0.000 0.977 306 H CB 0.339 30.136 29.762 0.057 0.000 2.165 306 H HN 0.290 nan 8.280 nan 0.000 0.693 307 S N 1.496 117.237 115.700 0.068 0.000 2.589 307 S HA 0.476 4.946 4.470 0.000 0.000 0.265 307 S C 0.299 174.835 174.600 -0.107 0.000 1.342 307 S CA 0.384 58.579 58.200 -0.008 0.000 1.005 307 S CB 0.420 63.611 63.200 -0.015 0.000 0.909 307 S HN 0.552 nan 8.310 nan 0.000 0.555 308 S N 1.805 117.387 115.700 -0.198 0.000 2.622 308 S HA 0.402 4.872 4.470 0.000 0.000 0.275 308 S C -2.830 171.543 174.600 -0.378 0.000 1.112 308 S CA -0.920 57.088 58.200 -0.320 0.000 0.837 308 S CB 1.211 64.089 63.200 -0.536 0.000 1.082 308 S HN 0.461 nan 8.310 nan 0.000 0.456 309 P HA -0.006 nan 4.420 nan 0.000 0.230 309 P C 0.788 177.802 177.300 -0.477 0.000 1.158 309 P CA 0.958 63.795 63.100 -0.437 0.000 0.769 309 P CB -0.326 31.127 31.700 -0.411 0.000 0.807 310 Y N -0.315 119.731 120.300 -0.423 0.000 2.220 310 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 310 Y C 2.724 178.035 175.900 -0.982 0.000 1.129 310 Y CA 0.234 57.908 58.100 -0.710 0.000 1.161 310 Y CB -0.908 36.864 38.460 -1.147 0.000 0.997 310 Y HN -0.157 nan 8.280 nan 0.000 0.522 311 L N -0.120 120.518 121.223 -0.975 0.000 2.046 311 L HA -0.217 4.123 4.340 0.000 0.000 0.208 311 L C 2.032 178.740 176.870 -0.271 0.000 1.077 311 L CA 1.109 55.513 54.840 -0.728 0.000 0.747 311 L CB -0.324 41.531 42.059 -0.340 0.000 0.896 311 L HN 0.199 nan 8.230 nan 0.000 0.432 312 I N 0.450 120.867 120.570 -0.255 0.000 2.226 312 I HA -0.261 3.909 4.170 0.000 0.000 0.245 312 I C 2.837 178.851 176.117 -0.172 0.000 1.100 312 I CA 1.548 62.729 61.300 -0.198 0.000 1.374 312 I CB -1.942 35.907 38.000 -0.251 0.000 1.057 312 I HN 0.334 nan 8.210 nan 0.000 0.413 313 A N 0.316 123.058 122.820 -0.131 0.000 1.933 313 A HA -0.222 4.098 4.320 0.000 0.000 0.218 313 A C 2.342 180.011 177.584 0.142 0.000 1.175 313 A CA 1.169 53.245 52.037 0.064 0.000 0.628 313 A CB -1.040 18.150 19.000 0.317 0.000 0.814 313 A HN 0.348 nan 8.150 nan 0.000 0.444 314 F N 0.435 120.364 119.950 -0.035 0.000 2.134 314 F HA -0.147 4.380 4.527 0.000 0.000 0.299 314 F C 2.053 177.818 175.800 -0.058 0.000 1.097 314 F CA 1.551 59.565 58.000 0.023 0.000 1.264 314 F CB -0.104 38.959 39.000 0.105 0.000 1.001 314 F HN 0.129 nan 8.300 nan 0.000 0.479 315 L N -0.737 120.547 121.223 0.101 0.000 2.042 315 L HA -0.272 4.068 4.340 0.000 0.000 0.210 315 L C 2.265 178.906 176.870 -0.381 0.000 1.076 315 L CA 1.087 55.794 54.840 -0.222 0.000 0.749 315 L CB -0.999 40.911 42.059 -0.247 0.000 0.893 315 L HN 0.018 nan 8.230 nan 0.000 0.432 316 V N -0.457 119.394 119.914 -0.105 0.000 2.407 316 V HA -0.269 3.851 4.120 0.000 0.000 0.248 316 V C 2.093 178.233 176.094 0.077 0.000 1.055 316 V CA 1.774 64.106 62.300 0.054 0.000 1.049 316 V CB -0.552 31.335 31.823 0.107 0.000 0.662 316 V HN 0.442 nan 8.190 nan 0.000 0.455 317 D N 0.056 120.475 120.400 0.031 0.000 2.144 317 D HA -0.079 4.561 4.640 0.000 0.000 0.200 317 D C 2.120 178.411 176.300 -0.015 0.000 0.978 317 D CA 1.241 55.237 54.000 -0.007 0.000 0.833 317 D CB -0.027 40.683 40.800 -0.150 0.000 0.961 317 D HN 0.403 nan 8.370 nan 0.000 0.470 318 I N 0.100 120.644 120.570 -0.044 0.000 2.252 318 I HA -0.277 3.893 4.170 0.000 0.000 0.245 318 I C 2.290 178.438 176.117 0.052 0.000 1.102 318 I CA 0.999 62.295 61.300 -0.006 0.000 1.385 318 I CB -0.361 37.619 38.000 -0.033 0.000 1.064 318 I HN 0.047 nan 8.210 nan 0.000 0.414 319 Y N 0.779 121.116 120.300 0.062 0.000 2.145 319 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 319 Y C 2.755 178.666 175.900 0.018 0.000 1.145 319 Y CA 1.164 59.283 58.100 0.032 0.000 1.148 319 Y CB -0.254 38.223 38.460 0.029 0.000 0.981 319 Y HN 0.201 nan 8.280 nan 0.000 0.507 320 E N 0.600 120.922 120.200 0.203 0.000 2.070 320 E HA -0.303 4.047 4.350 0.000 0.000 0.197 320 E C 1.621 178.279 176.600 0.097 0.000 1.004 320 E CA 1.861 58.349 56.400 0.147 0.000 0.805 320 E CB -0.137 29.640 29.700 0.128 0.000 0.744 320 E HN 0.366 nan 8.360 nan 0.000 0.451 321 D N -0.648 119.798 120.400 0.077 0.000 2.123 321 D HA -0.105 4.535 4.640 0.000 0.000 0.200 321 D C 2.054 178.371 176.300 0.029 0.000 0.976 321 D CA 1.082 55.112 54.000 0.052 0.000 0.831 321 D CB 0.024 40.854 40.800 0.049 0.000 0.974 321 D HN 0.200 nan 8.370 nan 0.000 0.469 322 M N -0.340 119.290 119.600 0.049 0.000 2.080 322 M HA -0.161 4.319 4.480 0.000 0.000 0.260 322 M C 2.210 178.478 176.300 -0.053 0.000 1.068 322 M CA 1.188 56.505 55.300 0.028 0.000 1.109 322 M CB -0.292 32.362 32.600 0.091 0.000 1.342 322 M HN 0.113 nan 8.290 nan 0.000 0.405 323 L N -0.655 120.499 121.223 -0.115 0.000 2.191 323 L HA -0.189 4.151 4.340 0.000 0.000 0.212 323 L C 2.247 178.847 176.870 -0.450 0.000 1.103 323 L CA 0.918 55.527 54.840 -0.386 0.000 0.769 323 L CB -0.532 41.179 42.059 -0.579 0.000 0.908 323 L HN 0.258 nan 8.230 nan 0.000 0.438 324 E N 0.263 120.362 120.200 -0.169 0.000 2.208 324 E HA -0.071 4.279 4.350 0.000 0.000 0.193 324 E C 0.729 177.316 176.600 -0.022 0.000 0.988 324 E CA 0.630 57.019 56.400 -0.019 0.000 0.828 324 E CB 0.208 29.942 29.700 0.056 0.000 0.763 324 E HN 0.333 nan 8.360 nan 0.000 0.478 325 N N 1.526 120.203 118.700 -0.039 0.000 2.839 325 N HA 0.035 4.775 4.740 0.000 0.000 0.314 325 N C -0.856 174.631 175.510 -0.037 0.000 1.449 325 N CA -0.080 52.955 53.050 -0.025 0.000 1.050 325 N CB 0.945 39.422 38.487 -0.015 0.000 1.364 325 N HN -0.018 nan 8.380 nan 0.000 0.512 326 Q N 0.349 120.117 119.800 -0.054 0.000 2.394 326 Q HA -0.196 4.144 4.340 0.000 0.000 0.369 326 Q C 0.220 176.194 176.000 -0.044 0.000 1.312 326 Q CA 0.369 56.140 55.803 -0.052 0.000 1.155 326 Q CB -1.580 27.141 28.738 -0.028 0.000 1.311 326 Q HN 0.648 nan 8.270 nan 0.000 0.315 327 C N -1.317 117.951 119.300 -0.053 0.000 2.480 327 C HA 0.554 5.014 4.460 0.000 0.000 0.358 327 C C 0.652 175.623 174.990 -0.032 0.000 1.309 327 C CA -1.241 57.758 59.018 -0.032 0.000 2.465 327 C CB 0.894 28.622 27.740 -0.020 0.000 2.379 327 C HN 0.564 nan 8.230 nan 0.000 0.642 328 D N 1.322 121.711 120.400 -0.020 0.000 2.357 328 D HA 0.137 4.777 4.640 0.000 0.000 0.242 328 D C 0.292 176.576 176.300 -0.027 0.000 1.153 328 D CA 0.587 54.576 54.000 -0.019 0.000 0.918 328 D CB 0.174 40.967 40.800 -0.011 0.000 1.181 328 D HN 0.702 nan 8.370 nan 0.000 0.435 329 N N 0.786 119.469 118.700 -0.029 0.000 2.740 329 N HA -0.217 4.523 4.740 0.000 0.000 0.248 329 N C 1.018 176.496 175.510 -0.053 0.000 1.062 329 N CA 0.580 53.608 53.050 -0.037 0.000 0.704 329 N CB -0.766 37.699 38.487 -0.037 0.000 0.968 329 N HN 0.455 nan 8.380 nan 0.000 0.547 330 K N 1.298 121.667 120.400 -0.052 0.000 2.090 330 K HA -0.247 4.073 4.320 0.000 0.000 0.218 330 K C 1.787 178.346 176.600 -0.070 0.000 1.055 330 K CA 2.434 58.681 56.287 -0.066 0.000 0.941 330 K CB -0.214 32.256 32.500 -0.050 0.000 0.722 330 K HN 0.560 nan 8.250 nan 0.000 0.458 331 E N -0.441 119.727 120.200 -0.054 0.000 2.047 331 E HA -0.214 4.136 4.350 0.000 0.000 0.191 331 E C 1.767 178.319 176.600 -0.079 0.000 0.987 331 E CA 1.600 57.968 56.400 -0.054 0.000 0.799 331 E CB -0.294 29.383 29.700 -0.038 0.000 0.752 331 E HN 0.474 nan 8.360 nan 0.000 0.449 332 D N 0.064 120.415 120.400 -0.082 0.000 2.133 332 D HA -0.199 4.441 4.640 0.000 0.000 0.195 332 D C 1.816 178.008 176.300 -0.179 0.000 0.997 332 D CA 1.332 55.270 54.000 -0.103 0.000 0.840 332 D CB -0.060 40.693 40.800 -0.080 0.000 0.947 332 D HN 0.178 nan 8.370 nan 0.000 0.452 333 I N 0.634 121.083 120.570 -0.203 0.000 2.163 333 I HA -0.183 3.988 4.170 0.000 0.000 0.240 333 I C 2.636 178.533 176.117 -0.367 0.000 1.081 333 I CA 0.716 61.803 61.300 -0.356 0.000 1.353 333 I CB -1.247 36.622 38.000 -0.219 0.000 1.054 333 I HN 0.278 nan 8.210 nan 0.000 0.407 334 L N 0.933 122.046 121.223 -0.184 0.000 1.990 334 L HA -0.298 4.042 4.340 0.000 0.000 0.213 334 L C 2.394 179.193 176.870 -0.118 0.000 1.072 334 L CA 1.846 56.625 54.840 -0.102 0.000 0.755 334 L CB -0.402 41.636 42.059 -0.034 0.000 0.889 334 L HN 0.336 nan 8.230 nan 0.000 0.432 335 N N 0.212 118.839 118.700 -0.123 0.000 2.120 335 N HA -0.205 4.535 4.740 0.000 0.000 0.188 335 N C 1.699 177.131 175.510 -0.130 0.000 1.024 335 N CA 1.290 54.279 53.050 -0.102 0.000 0.852 335 N CB -0.218 38.218 38.487 -0.084 0.000 1.003 335 N HN 0.382 nan 8.380 nan 0.000 0.424 336 K N 0.855 121.118 120.400 -0.227 0.000 2.063 336 K HA -0.046 4.274 4.320 0.000 0.000 0.208 336 K C 2.111 178.624 176.600 -0.145 0.000 1.048 336 K CA 1.358 57.497 56.287 -0.248 0.000 0.928 336 K CB -0.147 32.036 32.500 -0.528 0.000 0.713 336 K HN 0.139 nan 8.250 nan 0.000 0.442 337 A N 1.422 124.126 122.820 -0.193 0.000 1.858 337 A HA -0.140 4.180 4.320 0.000 0.000 0.216 337 A C 2.137 179.738 177.584 0.029 0.000 1.190 337 A CA 1.312 53.394 52.037 0.076 0.000 0.617 337 A CB -0.721 18.342 19.000 0.105 0.000 0.827 337 A HN 0.168 nan 8.150 nan 0.000 0.443 338 L N -0.683 120.530 121.223 -0.016 0.000 2.131 338 L HA -0.199 4.141 4.340 0.000 0.000 0.210 338 L C 2.636 179.487 176.870 -0.032 0.000 1.092 338 L CA 1.699 56.528 54.840 -0.019 0.000 0.759 338 L CB -0.551 41.492 42.059 -0.026 0.000 0.903 338 L HN 0.599 nan 8.230 nan 0.000 0.435 339 E N 0.832 121.009 120.200 -0.039 0.000 2.077 339 E HA -0.216 4.134 4.350 0.000 0.000 0.193 339 E C 2.340 178.905 176.600 -0.058 0.000 0.989 339 E CA 1.133 57.508 56.400 -0.043 0.000 0.800 339 E CB 0.015 29.692 29.700 -0.039 0.000 0.746 339 E HN 0.492 nan 8.360 nan 0.000 0.452 340 L N 0.222 121.414 121.223 -0.052 0.000 2.056 340 L HA -0.185 4.155 4.340 0.000 0.000 0.207 340 L C 2.801 179.530 176.870 -0.234 0.000 1.078 340 L CA 0.728 55.498 54.840 -0.117 0.000 0.749 340 L CB -0.407 41.612 42.059 -0.067 0.000 0.901 340 L HN 0.357 nan 8.230 nan 0.000 0.433 341 C N -0.136 119.059 119.300 -0.175 0.000 2.411 341 C HA -0.161 4.299 4.460 0.000 0.000 0.279 341 C C 2.760 177.666 174.990 -0.140 0.000 1.288 341 C CA 0.909 59.815 59.018 -0.187 0.000 1.764 341 C CB -0.552 27.191 27.740 0.005 0.000 1.974 341 C HN 0.497 nan 8.230 nan 0.000 0.498 342 E N 0.939 121.084 120.200 -0.091 0.000 2.076 342 E HA -0.023 4.327 4.350 0.000 0.000 0.190 342 E C 1.911 178.459 176.600 -0.088 0.000 0.979 342 E CA 0.968 57.333 56.400 -0.058 0.000 0.807 342 E CB -0.344 29.334 29.700 -0.037 0.000 0.761 342 E HN 0.569 nan 8.360 nan 0.000 0.454 343 I N 0.243 120.740 120.570 -0.122 0.000 2.264 343 I HA -0.294 3.876 4.170 0.000 0.000 0.248 343 I C 2.093 178.107 176.117 -0.172 0.000 1.111 343 I CA 0.895 62.119 61.300 -0.126 0.000 1.382 343 I CB -0.221 37.702 38.000 -0.128 0.000 1.060 343 I HN 0.162 nan 8.210 nan 0.000 0.418 344 L N 0.354 121.395 121.223 -0.303 0.000 2.005 344 L HA -0.148 4.192 4.340 0.000 0.000 0.207 344 L C 2.829 179.599 176.870 -0.167 0.000 1.072 344 L CA 1.405 55.992 54.840 -0.422 0.000 0.744 344 L CB -0.738 40.639 42.059 -1.137 0.000 0.895 344 L HN 0.184 nan 8.230 nan 0.000 0.433 345 A N -0.420 122.362 122.820 -0.062 0.000 1.972 345 A HA -0.173 4.147 4.320 0.000 0.000 0.219 345 A C 2.254 179.878 177.584 0.067 0.000 1.169 345 A CA 1.599 53.714 52.037 0.130 0.000 0.635 345 A CB -0.214 18.887 19.000 0.168 0.000 0.810 345 A HN 0.348 nan 8.150 nan 0.000 0.446 346 K N -2.128 118.277 120.400 0.010 0.000 2.367 346 K HA 0.148 4.468 4.320 0.000 0.000 0.195 346 K C 1.478 178.073 176.600 -0.008 0.000 1.060 346 K CA 0.532 56.822 56.287 0.006 0.000 1.022 346 K CB 0.526 33.025 32.500 -0.003 0.000 0.894 346 K HN 0.513 nan 8.250 nan 0.000 0.540 347 E N 0.493 120.675 120.200 -0.030 0.000 3.441 347 E HA 0.079 4.429 4.350 0.000 0.000 0.195 347 E C 0.986 177.560 176.600 -0.044 0.000 1.172 347 E CA 0.159 56.539 56.400 -0.034 0.000 1.457 347 E CB 0.670 30.345 29.700 -0.043 0.000 1.388 347 E HN -0.066 nan 8.360 nan 0.000 0.551 348 K N 0.441 120.795 120.400 -0.077 0.000 2.418 348 K HA -0.014 4.306 4.320 0.000 0.000 0.195 348 K C -0.091 176.462 176.600 -0.079 0.000 1.035 348 K CA 0.780 57.011 56.287 -0.093 0.000 1.003 348 K CB 0.316 32.734 32.500 -0.136 0.000 0.793 348 K HN -0.067 nan 8.250 nan 0.000 0.494 349 D N -0.200 120.182 120.400 -0.031 0.000 3.407 349 D HA -0.009 4.631 4.640 0.000 0.000 0.291 349 D C 0.685 177.085 176.300 0.166 0.000 1.309 349 D CA -0.005 54.039 54.000 0.073 0.000 0.747 349 D CB 0.267 41.161 40.800 0.158 0.000 1.343 349 D HN 0.046 nan 8.370 nan 0.000 0.631 350 T N -1.655 112.956 114.554 0.095 0.000 2.881 350 T HA -0.184 4.166 4.350 0.000 0.000 0.270 350 T C 2.002 176.767 174.700 0.108 0.000 1.068 350 T CA 0.556 62.717 62.100 0.101 0.000 1.131 350 T CB -0.138 68.762 68.868 0.054 0.000 0.871 350 T HN 0.256 nan 8.240 nan 0.000 0.479 351 I N 1.252 121.877 120.570 0.091 0.000 2.335 351 I HA -0.021 4.149 4.170 0.000 0.000 0.251 351 I C 2.159 178.322 176.117 0.077 0.000 1.129 351 I CA 1.216 62.556 61.300 0.067 0.000 1.402 351 I CB -0.223 37.807 38.000 0.049 0.000 1.069 351 I HN 0.101 nan 8.210 nan 0.000 0.424 352 R N 0.095 120.676 120.500 0.136 0.000 2.515 352 R HA 0.072 4.412 4.340 0.000 0.000 0.294 352 R C 1.850 178.273 176.300 0.206 0.000 1.021 352 R CA 0.003 56.168 56.100 0.108 0.000 1.081 352 R CB 0.029 30.348 30.300 0.030 0.000 1.263 352 R HN 0.431 nan 8.270 nan 0.000 0.557 353 K N 0.389 120.918 120.400 0.215 0.000 2.089 353 K HA -0.198 4.122 4.320 0.000 0.000 0.210 353 K C 0.934 177.639 176.600 0.176 0.000 1.048 353 K CA 1.341 57.760 56.287 0.220 0.000 0.926 353 K CB 0.033 32.614 32.500 0.136 0.000 0.714 353 K HN 0.028 nan 8.250 nan 0.000 0.448 354 E N 0.249 120.517 120.200 0.113 0.000 2.150 354 E HA -0.171 4.179 4.350 0.000 0.000 0.193 354 E C 1.870 178.531 176.600 0.102 0.000 0.985 354 E CA 1.023 57.475 56.400 0.087 0.000 0.814 354 E CB -0.308 29.419 29.700 0.044 0.000 0.752 354 E HN 0.532 nan 8.360 nan 0.000 0.466 355 Y N -0.459 119.790 120.300 -0.084 0.000 2.176 355 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 355 Y C 2.025 177.880 175.900 -0.075 0.000 1.122 355 Y CA 1.396 59.386 58.100 -0.183 0.000 1.128 355 Y CB -0.673 37.509 38.460 -0.462 0.000 1.005 355 Y HN -0.021 nan 8.280 nan 0.000 0.509 356 W N 0.772 122.098 121.300 0.044 0.000 2.363 356 W HA -0.145 4.515 4.660 0.000 0.000 0.296 356 W C 2.514 178.990 176.519 -0.071 0.000 1.212 356 W CA 1.024 58.329 57.345 -0.066 0.000 1.260 356 W CB -0.171 29.311 29.460 0.037 0.000 1.131 356 W HN -0.084 nan 8.180 nan 0.000 0.530 357 R N -0.730 119.895 120.500 0.208 0.000 2.075 357 R HA -0.200 4.140 4.340 0.000 0.000 0.232 357 R C 2.098 178.445 176.300 0.077 0.000 1.126 357 R CA 1.767 57.941 56.100 0.123 0.000 0.963 357 R CB -1.044 29.320 30.300 0.108 0.000 0.858 357 R HN 0.304 nan 8.270 nan 0.000 0.435 358 Y N 1.511 121.769 120.300 -0.070 0.000 2.181 358 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 358 Y C 2.010 177.821 175.900 -0.148 0.000 1.146 358 Y CA 1.295 59.329 58.100 -0.110 0.000 1.164 358 Y CB -0.090 38.292 38.460 -0.130 0.000 0.982 358 Y HN -0.108 nan 8.280 nan 0.000 0.515 359 I N 0.648 121.039 120.570 -0.298 0.000 2.179 359 I HA -0.233 3.937 4.170 0.000 0.000 0.242 359 I C 2.721 178.722 176.117 -0.193 0.000 1.088 359 I CA 1.662 62.761 61.300 -0.335 0.000 1.357 359 I CB -2.005 35.885 38.000 -0.185 0.000 1.051 359 I HN 0.442 nan 8.210 nan 0.000 0.409 360 G N 0.295 109.058 108.800 -0.062 0.000 2.469 360 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 360 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 360 G C 1.980 176.824 174.900 -0.093 0.000 1.150 360 G CA 0.762 45.840 45.100 -0.037 0.000 0.763 360 G HN 0.286 nan 8.290 nan 0.000 0.561 361 R N -0.032 120.387 120.500 -0.135 0.000 2.115 361 R HA 0.042 4.382 4.340 0.000 0.000 0.226 361 R C 2.967 179.133 176.300 -0.223 0.000 1.100 361 R CA 1.255 57.267 56.100 -0.146 0.000 0.980 361 R CB -0.096 30.137 30.300 -0.111 0.000 0.875 361 R HN 0.345 nan 8.270 nan 0.000 0.445 362 S N 0.560 116.036 115.700 -0.372 0.000 2.355 362 S HA -0.057 4.413 4.470 0.000 0.000 0.222 362 S C 1.796 176.233 174.600 -0.272 0.000 1.031 362 S CA 0.899 58.867 58.200 -0.386 0.000 0.993 362 S CB -0.129 62.730 63.200 -0.568 0.000 0.859 362 S HN 0.231 nan 8.310 nan 0.000 0.453 363 L N 1.234 122.339 121.223 -0.196 0.000 2.042 363 L HA -0.192 4.148 4.340 0.000 0.000 0.210 363 L C 2.812 179.612 176.870 -0.115 0.000 1.076 363 L CA 1.444 56.222 54.840 -0.103 0.000 0.749 363 L CB -0.610 41.459 42.059 0.017 0.000 0.893 363 L HN 0.314 nan 8.230 nan 0.000 0.432 364 Q N 0.002 119.743 119.800 -0.099 0.000 2.020 364 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 364 Q C 2.386 178.326 176.000 -0.101 0.000 0.982 364 Q CA 2.400 58.159 55.803 -0.074 0.000 0.838 364 Q CB -0.520 28.180 28.738 -0.064 0.000 0.899 364 Q HN 0.290 nan 8.270 nan 0.000 0.423 365 S N -0.296 115.323 115.700 -0.135 0.000 2.387 365 S HA -0.191 4.280 4.470 0.000 0.000 0.230 365 S C 1.355 175.860 174.600 -0.158 0.000 1.035 365 S CA 1.806 59.928 58.200 -0.131 0.000 1.014 365 S CB -0.191 62.926 63.200 -0.138 0.000 0.836 365 S HN 0.631 nan 8.310 nan 0.000 0.466 366 K N -1.949 118.286 120.400 -0.276 0.000 2.402 366 K HA 0.234 4.554 4.320 0.000 0.000 0.204 366 K C 0.451 176.841 176.600 -0.349 0.000 1.056 366 K CA -0.089 55.991 56.287 -0.346 0.000 1.069 366 K CB 0.140 32.384 32.500 -0.426 0.000 0.888 366 K HN 0.317 nan 8.250 nan 0.000 0.546 367 H N 0.895 119.945 119.070 -0.033 0.000 3.233 367 H HA 0.154 4.710 4.556 0.000 0.000 0.263 367 H C 0.103 175.413 175.328 -0.031 0.000 1.168 367 H CA -0.284 55.747 56.048 -0.029 0.000 1.159 367 H CB 0.718 30.464 29.762 -0.027 0.000 1.593 367 H HN 0.226 nan 8.280 nan 0.000 0.580 368 S N 1.451 117.180 115.700 0.049 0.000 2.579 368 S HA 0.041 4.511 4.470 0.000 0.000 0.275 368 S C 1.662 176.273 174.600 0.018 0.000 1.345 368 S CA -0.538 57.674 58.200 0.020 0.000 1.031 368 S CB 1.687 64.883 63.200 -0.006 0.000 0.892 368 S HN 0.567 nan 8.310 nan 0.000 0.529 369 R N 0.872 121.376 120.500 0.007 0.000 2.159 369 R HA -0.089 4.251 4.340 0.000 0.000 0.237 369 R C 1.064 177.365 176.300 0.002 0.000 1.131 369 R CA 1.476 57.579 56.100 0.004 0.000 0.982 369 R CB -0.400 29.898 30.300 -0.004 0.000 0.868 369 R HN 0.627 nan 8.270 nan 0.000 0.453 370 E N 0.888 121.087 120.200 -0.002 0.000 2.371 370 E HA 0.013 4.363 4.350 0.000 0.000 0.194 370 E C 1.819 178.415 176.600 -0.007 0.000 1.012 370 E CA 0.647 57.044 56.400 -0.006 0.000 0.860 370 E CB 0.129 29.823 29.700 -0.010 0.000 0.811 370 E HN 0.365 nan 8.360 nan 0.000 0.502 371 S N 1.783 117.480 115.700 -0.006 0.000 2.402 371 S HA -0.165 4.305 4.470 0.000 0.000 0.233 371 S C 1.401 175.997 174.600 -0.006 0.000 1.030 371 S CA 1.671 59.864 58.200 -0.011 0.000 1.003 371 S CB -0.149 63.042 63.200 -0.015 0.000 0.813 371 S HN 0.457 nan 8.310 nan 0.000 0.477 372 D N -0.266 120.136 120.400 0.003 0.000 2.369 372 D HA 0.035 4.675 4.640 0.000 0.000 0.211 372 D C 0.020 176.320 176.300 0.000 0.000 1.077 372 D CA -0.096 53.906 54.000 0.003 0.000 0.842 372 D CB 0.029 40.835 40.800 0.010 0.000 0.947 372 D HN 0.213 nan 8.370 nan 0.000 0.509 373 I N 2.640 123.209 120.570 -0.002 0.000 2.352 373 I HA 0.264 4.434 4.170 0.000 0.000 0.290 373 I C -1.980 174.134 176.117 -0.004 0.000 1.036 373 I CA -2.144 59.154 61.300 -0.003 0.000 1.336 373 I CB 0.487 38.484 38.000 -0.004 0.000 1.407 373 I HN -0.252 nan 8.210 nan 0.000 0.497 374 P HA 0.097 nan 4.420 nan 0.000 0.267 374 P C 0.710 178.007 177.300 -0.005 0.000 1.200 374 P CA -0.141 62.957 63.100 -0.004 0.000 0.772 374 P CB 0.756 32.454 31.700 -0.003 0.000 0.855 375 A N 2.269 125.086 122.820 -0.005 0.000 1.986 375 A HA -0.219 4.101 4.320 0.000 0.000 0.220 375 A C 2.085 179.666 177.584 -0.005 0.000 1.171 375 A CA 2.291 54.325 52.037 -0.005 0.000 0.640 375 A CB -1.516 17.480 19.000 -0.005 0.000 0.811 375 A HN 0.633 nan 8.150 nan 0.000 0.451 376 S N -0.737 114.961 115.700 -0.004 0.000 2.406 376 S HA 0.040 4.510 4.470 0.000 0.000 0.228 376 S C 1.032 175.630 174.600 -0.004 0.000 1.020 376 S CA 0.615 58.813 58.200 -0.003 0.000 0.965 376 S CB -1.017 62.181 63.200 -0.003 0.000 0.798 376 S HN 0.225 nan 8.310 nan 0.000 0.488 377 V N 0.000 119.912 119.914 -0.004 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 377 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556