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 2oog_1_D DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKEG 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.124 176.000 0.207 0.000 1.003 44 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 44 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 45 W N 2.771 124.043 121.300 -0.046 0.000 2.315 45 W HA 0.394 5.055 4.660 0.001 0.000 0.316 45 W C 0.150 176.639 176.519 -0.050 0.000 1.211 45 W CA -0.319 57.020 57.345 -0.010 0.000 1.201 45 W CB 0.300 29.753 29.460 -0.012 0.000 1.184 45 W HN 0.159 nan 8.180 nan 0.000 0.544 46 H N 2.007 121.162 119.070 0.142 0.000 2.764 46 H HA 0.163 4.720 4.556 0.001 0.000 0.341 46 H C 0.694 176.061 175.328 0.066 0.000 1.072 46 H CA 0.683 56.771 56.048 0.066 0.000 1.444 46 H CB 0.832 30.596 29.762 0.003 0.000 1.458 46 H HN 0.248 nan 8.280 nan 0.000 0.572 47 T N 0.706 115.348 114.554 0.146 0.000 2.893 47 T HA 0.171 4.521 4.350 0.001 0.000 0.279 47 T C 0.723 175.492 174.700 0.114 0.000 0.991 47 T CA -1.217 60.946 62.100 0.105 0.000 0.950 47 T CB 0.950 69.854 68.868 0.061 0.000 1.223 47 T HN 0.464 nan 8.240 nan 0.000 0.585 48 N N 0.146 118.915 118.700 0.114 0.000 2.267 48 N HA 0.064 4.804 4.740 0.001 0.000 0.226 48 N C 0.951 176.537 175.510 0.126 0.000 1.314 48 N CA -0.050 53.092 53.050 0.153 0.000 0.887 48 N CB 0.318 38.920 38.487 0.191 0.000 1.120 48 N HN 0.512 nan 8.380 nan 0.000 0.440 49 L N 0.095 121.403 121.223 0.142 0.000 2.477 49 L HA -0.008 4.332 4.340 0.001 0.000 0.220 49 L C 2.035 178.954 176.870 0.082 0.000 1.106 49 L CA 0.541 55.449 54.840 0.112 0.000 0.851 49 L CB -0.274 41.857 42.059 0.121 0.000 0.994 49 L HN 0.627 nan 8.230 nan 0.000 0.462 50 T N -3.869 110.732 114.554 0.078 0.000 3.085 50 T HA -0.019 4.331 4.350 0.001 0.000 0.263 50 T C 1.026 175.724 174.700 -0.003 0.000 1.127 50 T CA 0.580 62.681 62.100 0.002 0.000 1.103 50 T CB -0.179 68.673 68.868 -0.027 0.000 0.921 50 T HN 0.302 nan 8.240 nan 0.000 0.510 51 N N 1.076 119.790 118.700 0.022 0.000 2.862 51 N HA -0.148 4.592 4.740 0.001 0.000 0.248 51 N C -1.153 174.361 175.510 0.007 0.000 1.116 51 N CA 0.553 53.610 53.050 0.012 0.000 0.727 51 N CB -1.545 36.945 38.487 0.005 0.000 1.083 51 N HN 0.774 nan 8.380 nan 0.000 0.555 52 E N -0.692 119.520 120.200 0.021 0.000 2.212 52 E HA 0.373 4.724 4.350 0.001 0.000 0.268 52 E C 0.866 177.460 176.600 -0.009 0.000 0.902 52 E CA -0.888 55.523 56.400 0.020 0.000 0.779 52 E CB 1.476 31.209 29.700 0.054 0.000 1.172 52 E HN 0.198 nan 8.360 nan 0.000 0.409 53 R N 1.957 122.407 120.500 -0.083 0.000 2.066 53 R HA 0.017 4.357 4.340 0.001 0.000 0.232 53 R C -0.309 175.740 176.300 -0.418 0.000 1.131 53 R CA 1.530 57.461 56.100 -0.282 0.000 0.955 53 R CB 0.142 30.203 30.300 -0.398 0.000 0.851 53 R HN 0.396 nan 8.270 nan 0.000 0.432 54 F N -0.096 119.906 119.950 0.086 0.000 2.449 54 F HA 0.374 4.901 4.527 0.001 0.000 0.342 54 F C -0.042 175.836 175.800 0.130 0.000 1.127 54 F CA -0.825 57.248 58.000 0.121 0.000 0.975 54 F CB 1.873 40.897 39.000 0.040 0.000 1.146 54 F HN -0.213 nan 8.300 nan 0.000 0.444 55 T N 1.924 116.677 114.554 0.332 0.000 2.837 55 T HA 0.432 4.782 4.350 0.001 0.000 0.285 55 T C -0.234 174.589 174.700 0.204 0.000 0.984 55 T CA -0.266 61.965 62.100 0.218 0.000 1.049 55 T CB 0.527 69.517 68.868 0.203 0.000 0.947 55 T HN 0.577 nan 8.240 nan 0.000 0.472 56 T N 6.207 120.874 114.554 0.189 0.000 2.781 56 T HA 0.430 4.781 4.350 0.001 0.000 0.305 56 T C 0.085 174.801 174.700 0.027 0.000 1.001 56 T CA -0.327 61.870 62.100 0.162 0.000 0.950 56 T CB -0.292 68.711 68.868 0.224 0.000 0.955 56 T HN 0.491 nan 8.240 nan 0.000 0.471 57 I N 2.894 123.351 120.570 -0.187 0.000 2.301 57 I HA 0.383 4.554 4.170 0.001 0.000 0.292 57 I C 0.828 176.863 176.117 -0.136 0.000 1.046 57 I CA -0.683 60.460 61.300 -0.262 0.000 1.282 57 I CB 0.832 38.281 38.000 -0.918 0.000 1.409 57 I HN 0.571 nan 8.210 nan 0.000 0.484 58 A N 6.353 129.166 122.820 -0.011 0.000 2.666 58 A HA 0.055 4.376 4.320 0.001 0.000 0.301 58 A C 0.395 178.015 177.584 0.061 0.000 1.470 58 A CA -0.224 51.820 52.037 0.012 0.000 1.159 58 A CB -0.677 18.336 19.000 0.021 0.000 1.116 58 A HN 0.783 nan 8.150 nan 0.000 0.548 59 H N 3.203 122.246 119.070 -0.045 0.000 3.226 59 H HA -0.004 4.552 4.556 0.001 0.000 0.260 59 H C 0.273 175.540 175.328 -0.102 0.000 0.967 59 H CA 0.728 56.775 56.048 -0.003 0.000 1.435 59 H CB -0.076 29.673 29.762 -0.021 0.000 1.533 59 H HN 0.860 nan 8.280 nan 0.000 0.525 60 R N 2.385 122.731 120.500 -0.257 0.000 3.651 60 R HA -0.230 4.110 4.340 0.001 0.000 0.292 60 R C 0.924 177.053 176.300 -0.284 0.000 1.161 60 R CA 0.418 56.233 56.100 -0.475 0.000 0.787 60 R CB -2.147 27.570 30.300 -0.973 0.000 1.249 60 R HN 1.074 nan 8.270 nan 0.000 0.476 61 G N -0.208 108.605 108.800 0.023 0.000 2.562 61 G HA2 -0.184 3.777 3.960 0.001 0.000 0.250 61 G HA3 -0.184 3.777 3.960 0.001 0.000 0.250 61 G C 0.108 174.920 174.900 -0.148 0.000 1.269 61 G CA 0.218 45.318 45.100 0.001 0.000 0.919 61 G HN 0.978 nan 8.290 nan 0.000 0.574 62 A N 0.209 122.919 122.820 -0.183 0.000 3.077 62 A HA 0.607 4.928 4.320 0.001 0.000 0.255 62 A C 1.763 179.104 177.584 -0.405 0.000 1.728 62 A CA 1.316 53.214 52.037 -0.232 0.000 1.383 62 A CB -0.803 18.145 19.000 -0.087 0.000 1.097 62 A HN 2.152 nan 8.150 nan 0.000 0.634 63 S N -0.160 115.270 115.700 -0.450 0.000 2.489 63 S HA -0.020 4.451 4.470 0.001 0.000 0.228 63 S C 1.801 176.093 174.600 -0.514 0.000 0.995 63 S CA 0.901 58.836 58.200 -0.441 0.000 0.934 63 S CB -0.291 62.708 63.200 -0.334 0.000 0.771 63 S HN 0.700 nan 8.310 nan 0.000 0.522 64 G N 0.322 108.577 108.800 -0.910 0.000 2.422 64 G HA2 -0.101 3.859 3.960 0.001 0.000 0.218 64 G HA3 -0.101 3.859 3.960 0.001 0.000 0.218 64 G C 0.965 175.401 174.900 -0.772 0.000 1.146 64 G CA 0.727 45.071 45.100 -1.259 0.000 0.769 64 G HN 0.630 nan 8.290 nan 0.000 0.547 65 Y N -0.131 119.872 120.300 -0.496 0.000 2.430 65 Y HA 0.653 5.203 4.550 0.001 0.000 0.248 65 Y C 1.001 176.680 175.900 -0.368 0.000 1.108 65 Y CA -0.709 57.136 58.100 -0.425 0.000 1.264 65 Y CB 0.368 38.634 38.460 -0.323 0.000 1.172 65 Y HN 0.314 nan 8.280 nan 0.000 0.520 66 A N 0.260 122.595 122.820 -0.809 0.000 2.594 66 A HA 0.641 4.961 4.320 0.001 0.000 0.295 66 A C -2.988 173.577 177.584 -1.699 0.000 1.071 66 A CA -1.727 49.445 52.037 -1.442 0.000 0.685 66 A CB 1.104 19.647 19.000 -0.762 0.000 1.285 66 A HN -0.206 nan 8.150 nan 0.000 0.405 67 P HA 0.160 nan 4.420 nan 0.000 0.267 67 P C -0.215 176.874 177.300 -0.352 0.000 1.209 67 P CA 0.305 62.921 63.100 -0.806 0.000 0.763 67 P CB 0.225 31.651 31.700 -0.456 0.000 0.816 68 E N 3.510 123.680 120.200 -0.050 0.000 2.467 68 E HA -0.133 4.217 4.350 0.001 0.000 0.264 68 E C -0.220 176.244 176.600 -0.226 0.000 1.020 68 E CA -0.229 56.031 56.400 -0.233 0.000 0.945 68 E CB -0.408 29.186 29.700 -0.177 0.000 0.942 68 E HN 0.446 nan 8.360 nan 0.000 0.449 69 H N -0.230 118.629 119.070 -0.352 0.000 2.677 69 H HA -0.153 4.404 4.556 0.001 0.000 0.321 69 H C -0.502 174.597 175.328 -0.382 0.000 1.171 69 H CA 1.345 57.166 56.048 -0.379 0.000 1.139 69 H CB -2.166 27.557 29.762 -0.064 0.000 1.515 69 H HN 0.786 nan 8.280 nan 0.000 0.423 70 T N -4.201 110.060 114.554 -0.487 0.000 2.906 70 T HA 0.488 4.839 4.350 0.001 0.000 0.295 70 T C 1.159 175.776 174.700 -0.137 0.000 1.075 70 T CA -0.967 60.980 62.100 -0.256 0.000 1.005 70 T CB 1.302 70.056 68.868 -0.190 0.000 1.136 70 T HN -0.137 nan 8.240 nan 0.000 0.498 71 F N 1.022 120.995 119.950 0.039 0.000 2.115 71 F HA -0.103 4.425 4.527 0.001 0.000 0.300 71 F C 2.639 178.504 175.800 0.109 0.000 1.092 71 F CA 1.394 59.516 58.000 0.204 0.000 1.245 71 F CB -1.445 37.659 39.000 0.172 0.000 0.995 71 F HN 0.614 nan 8.300 nan 0.000 0.481 72 Q N -0.049 119.859 119.800 0.180 0.000 2.030 72 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 72 Q C 2.526 178.489 176.000 -0.063 0.000 0.986 72 Q CA 2.207 58.045 55.803 0.057 0.000 0.843 72 Q CB -0.811 27.905 28.738 -0.037 0.000 0.904 72 Q HN 0.372 nan 8.270 nan 0.000 0.420 73 A N -0.407 122.266 122.820 -0.246 0.000 1.877 73 A HA -0.196 4.124 4.320 0.001 0.000 0.216 73 A C 1.768 179.262 177.584 -0.150 0.000 1.186 73 A CA 1.498 53.348 52.037 -0.313 0.000 0.620 73 A CB -0.874 17.828 19.000 -0.497 0.000 0.822 73 A HN 0.418 nan 8.150 nan 0.000 0.443 74 Y N 0.683 120.987 120.300 0.007 0.000 2.200 74 Y HA -0.152 4.399 4.550 0.001 0.000 0.290 74 Y C 2.255 178.101 175.900 -0.090 0.000 1.137 74 Y CA 0.819 58.861 58.100 -0.095 0.000 1.163 74 Y CB -0.934 37.441 38.460 -0.141 0.000 0.988 74 Y HN 0.301 nan 8.280 nan 0.000 0.518 75 D N 0.204 120.773 120.400 0.282 0.000 2.116 75 D HA -0.205 4.436 4.640 0.001 0.000 0.193 75 D C 2.140 178.537 176.300 0.163 0.000 0.998 75 D CA 1.650 55.817 54.000 0.278 0.000 0.836 75 D CB -0.284 40.663 40.800 0.244 0.000 0.951 75 D HN 0.288 nan 8.370 nan 0.000 0.449 76 K N 0.437 120.900 120.400 0.105 0.000 2.057 76 K HA -0.122 4.198 4.320 0.001 0.000 0.207 76 K C 2.149 178.786 176.600 0.062 0.000 1.049 76 K CA 1.640 57.970 56.287 0.072 0.000 0.931 76 K CB 0.011 32.543 32.500 0.053 0.000 0.714 76 K HN 0.165 nan 8.250 nan 0.000 0.440 77 S N -0.769 114.963 115.700 0.054 0.000 2.406 77 S HA -0.166 4.304 4.470 0.001 0.000 0.228 77 S C 1.972 176.599 174.600 0.045 0.000 1.020 77 S CA 1.194 59.420 58.200 0.043 0.000 0.965 77 S CB -0.413 62.804 63.200 0.029 0.000 0.798 77 S HN 0.508 nan 8.310 nan 0.000 0.488 78 H N 1.755 120.790 119.070 -0.058 0.000 2.344 78 H HA 0.278 4.834 4.556 0.001 0.000 0.307 78 H C 1.895 177.209 175.328 -0.025 0.000 1.057 78 H CA 1.877 57.872 56.048 -0.089 0.000 1.373 78 H CB -0.482 29.166 29.762 -0.191 0.000 1.421 78 H HN 0.519 nan 8.280 nan 0.000 0.532 79 N N -0.501 118.212 118.700 0.021 0.000 2.220 79 N HA -0.065 4.676 4.740 0.001 0.000 0.182 79 N C 1.752 177.243 175.510 -0.032 0.000 1.023 79 N CA 0.852 53.891 53.050 -0.019 0.000 0.856 79 N CB 0.229 38.767 38.487 0.085 0.000 0.997 79 N HN 0.366 nan 8.380 nan 0.000 0.429 80 E N 0.711 120.914 120.200 0.006 0.000 2.057 80 E HA 0.067 4.418 4.350 0.001 0.000 0.190 80 E C 1.655 178.252 176.600 -0.004 0.000 0.969 80 E CA 0.501 56.903 56.400 0.004 0.000 0.812 80 E CB 0.239 29.951 29.700 0.021 0.000 0.777 80 E HN 0.247 nan 8.360 nan 0.000 0.455 81 L N 0.485 121.713 121.223 0.009 0.000 2.509 81 L HA 0.054 4.395 4.340 0.001 0.000 0.222 81 L C 0.225 177.091 176.870 -0.007 0.000 1.123 81 L CA 0.235 55.087 54.840 0.021 0.000 0.856 81 L CB 0.006 42.105 42.059 0.066 0.000 0.985 81 L HN 0.040 nan 8.230 nan 0.000 0.456 82 K N -0.107 120.262 120.400 -0.052 0.000 3.150 82 K HA -0.171 4.150 4.320 0.001 0.000 0.267 82 K C 0.304 176.868 176.600 -0.061 0.000 1.028 82 K CA 0.657 56.886 56.287 -0.096 0.000 0.753 82 K CB -1.972 30.481 32.500 -0.079 0.000 1.288 82 K HN 0.329 nan 8.250 nan 0.000 0.473 83 A N 0.543 123.342 122.820 -0.035 0.000 2.425 83 A HA 0.332 4.653 4.320 0.001 0.000 0.242 83 A C 1.538 179.098 177.584 -0.040 0.000 1.077 83 A CA 0.345 52.379 52.037 -0.005 0.000 0.781 83 A CB 0.413 19.427 19.000 0.023 0.000 1.020 83 A HN 0.351 nan 8.150 nan 0.000 0.494 84 S N -0.344 115.340 115.700 -0.026 0.000 2.387 84 S HA 0.020 4.491 4.470 0.001 0.000 0.226 84 S C -0.080 174.347 174.600 -0.289 0.000 1.026 84 S CA 1.194 59.314 58.200 -0.134 0.000 0.972 84 S CB -0.270 62.902 63.200 -0.048 0.000 0.814 84 S HN 0.631 nan 8.310 nan 0.000 0.477 85 Y N -0.006 120.259 120.300 -0.058 0.000 2.409 85 Y HA 0.534 5.084 4.550 0.001 0.000 0.343 85 Y C -0.339 175.515 175.900 -0.077 0.000 0.973 85 Y CA -1.047 57.017 58.100 -0.060 0.000 1.064 85 Y CB 1.051 39.523 38.460 0.020 0.000 1.207 85 Y HN -0.020 nan 8.280 nan 0.000 0.452 86 I N 3.481 124.054 120.570 0.004 0.000 2.301 86 I HA 0.160 4.330 4.170 0.001 0.000 0.292 86 I C -0.023 176.160 176.117 0.110 0.000 1.046 86 I CA -0.296 60.961 61.300 -0.073 0.000 1.282 86 I CB 0.604 38.348 38.000 -0.427 0.000 1.409 86 I HN 0.508 nan 8.210 nan 0.000 0.484 87 E N 7.915 128.227 120.200 0.187 0.000 2.174 87 E HA 0.488 4.838 4.350 0.001 0.000 0.282 87 E C -1.135 175.677 176.600 0.353 0.000 0.992 87 E CA -0.582 55.980 56.400 0.271 0.000 0.803 87 E CB 1.446 31.288 29.700 0.236 0.000 1.090 87 E HN 0.473 nan 8.360 nan 0.000 0.396 88 I N 3.874 124.636 120.570 0.319 0.000 2.499 88 I HA 0.195 4.365 4.170 0.001 0.000 0.288 88 I C -0.577 175.630 176.117 0.149 0.000 1.048 88 I CA -0.740 60.713 61.300 0.256 0.000 1.062 88 I CB 1.852 39.921 38.000 0.115 0.000 1.238 88 I HN 0.231 nan 8.210 nan 0.000 0.426 89 D N 7.386 127.769 120.400 -0.029 0.000 2.193 89 D HA 0.495 5.136 4.640 0.001 0.000 0.244 89 D C -0.460 175.745 176.300 -0.158 0.000 1.064 89 D CA -0.227 53.743 54.000 -0.050 0.000 0.845 89 D CB 2.344 43.164 40.800 0.034 0.000 1.148 89 D HN 0.263 nan 8.370 nan 0.000 0.464 90 L N 2.399 123.576 121.223 -0.078 0.000 2.295 90 L HA 0.284 4.625 4.340 0.001 0.000 0.285 90 L C 0.509 177.290 176.870 -0.148 0.000 1.035 90 L CA -0.656 54.114 54.840 -0.117 0.000 0.806 90 L CB 1.231 43.237 42.059 -0.087 0.000 1.214 90 L HN 0.111 nan 8.230 nan 0.000 0.426 91 Q N 2.691 122.352 119.800 -0.231 0.000 2.962 91 Q HA 0.612 4.952 4.340 0.001 0.000 0.282 91 Q C -0.988 174.645 176.000 -0.611 0.000 1.058 91 Q CA -0.878 54.687 55.803 -0.397 0.000 0.854 91 Q CB 2.541 31.194 28.738 -0.141 0.000 1.441 91 Q HN 0.456 nan 8.270 nan 0.000 0.497 92 R N 0.011 120.023 120.500 -0.813 0.000 2.673 92 R HA 0.412 4.752 4.340 0.001 0.000 0.281 92 R C -0.456 175.764 176.300 -0.133 0.000 0.991 92 R CA -0.158 55.658 56.100 -0.473 0.000 0.896 92 R CB 1.545 31.481 30.300 -0.606 0.000 1.201 92 R HN 0.847 nan 8.270 nan 0.000 0.457 93 T N -0.260 114.282 114.554 -0.019 0.000 2.726 93 T HA 0.092 4.442 4.350 0.001 0.000 0.294 93 T C 1.185 175.942 174.700 0.095 0.000 1.013 93 T CA -0.405 61.740 62.100 0.076 0.000 0.996 93 T CB 0.929 69.869 68.868 0.120 0.000 1.016 93 T HN 0.720 nan 8.240 nan 0.000 0.529 94 K N 0.361 120.829 120.400 0.114 0.000 2.063 94 K HA -0.158 4.162 4.320 0.001 0.000 0.208 94 K C 1.255 177.896 176.600 0.068 0.000 1.048 94 K CA 1.913 58.253 56.287 0.089 0.000 0.928 94 K CB -0.318 32.226 32.500 0.074 0.000 0.713 94 K HN 0.836 nan 8.250 nan 0.000 0.442 95 D N -1.744 118.707 120.400 0.086 0.000 2.336 95 D HA 0.097 4.737 4.640 0.001 0.000 0.228 95 D C 0.841 177.128 176.300 -0.021 0.000 1.120 95 D CA 0.597 54.633 54.000 0.059 0.000 0.839 95 D CB 0.469 41.333 40.800 0.106 0.000 0.932 95 D HN 0.414 nan 8.370 nan 0.000 0.509 96 G N 0.134 108.922 108.800 -0.020 0.000 2.176 96 G HA2 -0.231 3.730 3.960 0.001 0.000 0.232 96 G HA3 -0.231 3.730 3.960 0.001 0.000 0.232 96 G C -0.016 174.784 174.900 -0.167 0.000 0.986 96 G CA -0.381 44.655 45.100 -0.106 0.000 0.643 96 G HN 0.541 nan 8.290 nan 0.000 0.522 97 H N 0.545 119.592 119.070 -0.038 0.000 2.767 97 H HA 0.353 4.910 4.556 0.001 0.000 0.316 97 H C 1.030 176.302 175.328 -0.094 0.000 1.059 97 H CA -0.031 55.987 56.048 -0.050 0.000 1.461 97 H CB 0.831 30.573 29.762 -0.033 0.000 1.475 97 H HN 0.188 nan 8.280 nan 0.000 0.531 98 L N 4.324 125.548 121.223 0.001 0.000 2.410 98 L HA 0.105 4.446 4.340 0.001 0.000 0.273 98 L C 0.628 177.468 176.870 -0.051 0.000 1.144 98 L CA -0.150 54.645 54.840 -0.075 0.000 0.863 98 L CB 0.382 42.395 42.059 -0.076 0.000 1.140 98 L HN 0.354 nan 8.230 nan 0.000 0.463 99 V N 0.570 120.424 119.914 -0.100 0.000 3.040 99 V HA 0.843 4.964 4.120 0.001 0.000 0.312 99 V C -0.112 175.912 176.094 -0.116 0.000 1.115 99 V CA -1.027 61.221 62.300 -0.086 0.000 0.998 99 V CB 1.837 33.605 31.823 -0.090 0.000 1.042 99 V HN 0.750 nan 8.190 nan 0.000 0.433 100 A N 4.293 127.056 122.820 -0.095 0.000 2.310 100 A HA 0.835 5.156 4.320 0.001 0.000 0.300 100 A C -0.359 177.068 177.584 -0.262 0.000 1.269 100 A CA -0.242 51.681 52.037 -0.189 0.000 0.909 100 A CB -0.139 18.860 19.000 -0.001 0.000 1.144 100 A HN 1.373 nan 8.150 nan 0.000 0.540 101 M N 1.951 121.338 119.600 -0.354 0.000 2.373 101 M HA 0.243 4.724 4.480 0.001 0.000 0.290 101 M C 0.061 176.294 176.300 -0.112 0.000 1.143 101 M CA -0.525 54.663 55.300 -0.187 0.000 0.949 101 M CB 1.597 34.129 32.600 -0.113 0.000 1.756 101 M HN 0.962 nan 8.290 nan 0.000 0.494 102 H N 1.676 120.751 119.070 0.008 0.000 2.307 102 H HA 0.170 4.726 4.556 0.001 0.000 0.303 102 H C -0.373 174.952 175.328 -0.005 0.000 1.073 102 H CA 1.878 57.953 56.048 0.045 0.000 1.338 102 H CB 0.482 30.302 29.762 0.096 0.000 1.389 102 H HN 0.576 nan 8.280 nan 0.000 0.503 103 D N 0.331 120.662 120.400 -0.115 0.000 2.283 103 D HA 0.014 4.654 4.640 0.001 0.000 0.248 103 D C 0.972 177.210 176.300 -0.105 0.000 1.072 103 D CA -0.084 53.819 54.000 -0.162 0.000 0.929 103 D CB 0.995 41.743 40.800 -0.087 0.000 1.182 103 D HN 0.510 nan 8.370 nan 0.000 0.433 104 E N -0.262 119.887 120.200 -0.084 0.000 2.268 104 E HA -0.059 4.292 4.350 0.001 0.000 0.195 104 E C 0.719 177.307 176.600 -0.020 0.000 0.995 104 E CA 0.666 57.056 56.400 -0.016 0.000 0.836 104 E CB 0.038 29.718 29.700 -0.032 0.000 0.763 104 E HN 0.498 nan 8.360 nan 0.000 0.491 105 T N -1.805 112.710 114.554 -0.065 0.000 2.925 105 T HA 0.294 4.645 4.350 0.001 0.000 0.285 105 T C 1.123 175.753 174.700 -0.117 0.000 1.021 105 T CA -0.669 61.381 62.100 -0.084 0.000 1.042 105 T CB 2.035 70.825 68.868 -0.130 0.000 1.037 105 T HN -0.054 nan 8.240 nan 0.000 0.481 106 V N -0.332 119.504 119.914 -0.131 0.000 3.461 106 V HA 0.072 4.192 4.120 0.001 0.000 0.267 106 V C 1.755 177.745 176.094 -0.173 0.000 1.186 106 V CA 0.528 62.719 62.300 -0.182 0.000 1.154 106 V CB -1.415 30.243 31.823 -0.275 0.000 0.802 106 V HN 0.711 nan 8.190 nan 0.000 0.474 107 N N 1.981 120.583 118.700 -0.164 0.000 2.104 107 N HA -0.186 4.555 4.740 0.001 0.000 0.190 107 N C 1.914 177.345 175.510 -0.131 0.000 1.024 107 N CA 2.239 55.207 53.050 -0.136 0.000 0.853 107 N CB -0.524 37.859 38.487 -0.173 0.000 1.008 107 N HN 0.635 nan 8.380 nan 0.000 0.424 108 R N 0.097 120.481 120.500 -0.193 0.000 2.090 108 R HA -0.005 4.335 4.340 0.001 0.000 0.228 108 R C 0.854 176.852 176.300 -0.503 0.000 1.110 108 R CA 1.660 57.608 56.100 -0.253 0.000 0.973 108 R CB -0.030 30.124 30.300 -0.243 0.000 0.869 108 R HN 0.404 nan 8.270 nan 0.000 0.440 109 T N -2.396 111.768 114.554 -0.651 0.000 3.132 109 T HA 0.176 4.527 4.350 0.001 0.000 0.274 109 T C 0.222 174.575 174.700 -0.578 0.000 1.011 109 T CA -0.020 61.329 62.100 -1.251 0.000 0.899 109 T CB 0.486 68.722 68.868 -1.053 0.000 1.089 109 T HN 0.292 nan 8.240 nan 0.000 0.543 110 T N -0.661 113.750 114.554 -0.238 0.000 2.804 110 T HA 0.430 4.781 4.350 0.001 0.000 0.290 110 T C 0.112 174.835 174.700 0.038 0.000 1.099 110 T CA -0.589 61.486 62.100 -0.043 0.000 1.011 110 T CB 1.335 70.144 68.868 -0.098 0.000 1.291 110 T HN 0.001 nan 8.240 nan 0.000 0.523 111 N N -0.447 118.294 118.700 0.068 0.000 2.370 111 N HA 0.240 4.980 4.740 0.001 0.000 0.198 111 N C 0.597 176.161 175.510 0.090 0.000 1.156 111 N CA -0.224 52.877 53.050 0.085 0.000 0.839 111 N CB -0.176 38.367 38.487 0.093 0.000 0.989 111 N HN 0.875 nan 8.380 nan 0.000 0.468 112 G N -0.999 107.845 108.800 0.073 0.000 2.552 112 G HA2 0.329 4.290 3.960 0.001 0.000 0.318 112 G HA3 0.329 4.290 3.960 0.001 0.000 0.318 112 G C -1.416 173.597 174.900 0.187 0.000 1.240 112 G CA -0.433 44.759 45.100 0.153 0.000 1.002 112 G HN 0.378 nan 8.290 nan 0.000 0.493 113 H N -1.139 118.033 119.070 0.171 0.000 2.768 113 H HA 0.573 5.130 4.556 0.001 0.000 0.371 113 H C 0.248 175.698 175.328 0.204 0.000 1.151 113 H CA 0.542 56.667 56.048 0.127 0.000 1.165 113 H CB 1.755 31.563 29.762 0.076 0.000 1.722 113 H HN 1.411 nan 8.280 nan 0.000 0.543 114 G N 2.946 111.672 108.800 -0.122 0.000 2.462 114 G HA2 -0.119 3.842 3.960 0.001 0.000 0.685 114 G HA3 -0.119 3.842 3.960 0.001 0.000 0.685 114 G C -1.276 173.678 174.900 0.091 0.000 1.295 114 G CA -0.875 44.263 45.100 0.064 0.000 0.941 114 G HN 0.595 nan 8.290 nan 0.000 0.554 115 K N -0.319 120.142 120.400 0.102 0.000 2.295 115 K HA 0.422 4.743 4.320 0.001 0.000 0.270 115 K C 1.612 178.335 176.600 0.206 0.000 1.011 115 K CA -0.199 56.148 56.287 0.100 0.000 0.953 115 K CB 1.624 34.164 32.500 0.067 0.000 0.956 115 K HN 0.321 nan 8.250 nan 0.000 0.477 116 V N 2.220 122.219 119.914 0.143 0.000 2.343 116 V HA -0.260 3.861 4.120 0.001 0.000 0.247 116 V C 2.085 178.301 176.094 0.203 0.000 1.051 116 V CA 2.174 64.554 62.300 0.133 0.000 1.036 116 V CB -0.785 31.061 31.823 0.039 0.000 0.654 116 V HN 0.897 nan 8.190 nan 0.000 0.451 117 E N -0.164 120.159 120.200 0.205 0.000 2.515 117 E HA -0.207 4.144 4.350 0.001 0.000 0.201 117 E C 0.997 177.678 176.600 0.135 0.000 1.071 117 E CA 1.155 57.667 56.400 0.188 0.000 0.880 117 E CB -0.236 29.604 29.700 0.233 0.000 0.828 117 E HN 0.535 nan 8.360 nan 0.000 0.540 118 D N -0.169 120.316 120.400 0.142 0.000 2.348 118 D HA 0.017 4.658 4.640 0.001 0.000 0.211 118 D C -0.547 175.741 176.300 -0.019 0.000 0.998 118 D CA 0.429 54.455 54.000 0.043 0.000 0.873 118 D CB 0.092 40.888 40.800 -0.006 0.000 0.925 118 D HN 0.255 nan 8.370 nan 0.000 0.524 119 Y N 0.829 121.146 120.300 0.028 0.000 2.342 119 Y HA 0.197 4.748 4.550 0.001 0.000 0.334 119 Y C 1.288 177.204 175.900 0.028 0.000 1.067 119 Y CA -0.954 57.159 58.100 0.022 0.000 1.128 119 Y CB 1.141 39.608 38.460 0.011 0.000 1.200 119 Y HN -0.251 nan 8.280 nan 0.000 0.464 120 T N 0.127 114.772 114.554 0.152 0.000 2.813 120 T HA 0.039 4.390 4.350 0.001 0.000 0.297 120 T C 1.027 175.801 174.700 0.123 0.000 1.036 120 T CA -0.675 61.500 62.100 0.125 0.000 1.044 120 T CB 0.768 69.686 68.868 0.082 0.000 0.993 120 T HN 0.662 nan 8.240 nan 0.000 0.535 121 L N 0.745 122.011 121.223 0.072 0.000 2.017 121 L HA 0.034 4.374 4.340 0.001 0.000 0.208 121 L C 2.175 179.027 176.870 -0.031 0.000 1.073 121 L CA 2.089 56.907 54.840 -0.037 0.000 0.745 121 L CB -1.311 40.587 42.059 -0.269 0.000 0.894 121 L HN 0.930 nan 8.230 nan 0.000 0.432 122 D N -0.657 119.736 120.400 -0.010 0.000 2.116 122 D HA -0.248 4.393 4.640 0.001 0.000 0.193 122 D C 2.077 178.404 176.300 0.045 0.000 0.998 122 D CA 1.819 55.824 54.000 0.008 0.000 0.836 122 D CB 0.050 40.861 40.800 0.017 0.000 0.951 122 D HN 0.524 nan 8.370 nan 0.000 0.449 123 E N -0.658 119.598 120.200 0.094 0.000 2.106 123 E HA -0.143 4.207 4.350 0.001 0.000 0.192 123 E C 1.969 178.706 176.600 0.227 0.000 0.984 123 E CA 0.357 56.861 56.400 0.174 0.000 0.806 123 E CB -0.014 29.808 29.700 0.203 0.000 0.750 123 E HN 0.221 nan 8.360 nan 0.000 0.458 124 L N 1.024 122.339 121.223 0.153 0.000 2.141 124 L HA -0.115 4.225 4.340 0.001 0.000 0.209 124 L C 1.691 178.517 176.870 -0.073 0.000 1.094 124 L CA 1.465 56.273 54.840 -0.053 0.000 0.763 124 L CB 0.105 42.107 42.059 -0.095 0.000 0.908 124 L HN -0.133 nan 8.230 nan 0.000 0.437 125 K N -0.481 119.898 120.400 -0.035 0.000 2.486 125 K HA -0.035 4.286 4.320 0.001 0.000 0.194 125 K C 1.801 178.392 176.600 -0.015 0.000 1.033 125 K CA 0.569 56.829 56.287 -0.045 0.000 1.004 125 K CB 0.087 32.558 32.500 -0.049 0.000 0.798 125 K HN 0.558 nan 8.250 nan 0.000 0.495 126 Q N 0.081 119.890 119.800 0.014 0.000 2.331 126 Q HA 0.111 4.451 4.340 0.001 0.000 0.203 126 Q C 0.423 176.441 176.000 0.031 0.000 0.944 126 Q CA 0.126 55.949 55.803 0.033 0.000 0.892 126 Q CB 0.223 28.998 28.738 0.063 0.000 0.983 126 Q HN 0.217 nan 8.270 nan 0.000 0.482 127 L N 1.402 122.629 121.223 0.007 0.000 2.467 127 L HA 0.060 4.401 4.340 0.001 0.000 0.270 127 L C 0.279 177.157 176.870 0.013 0.000 1.205 127 L CA -0.325 54.514 54.840 -0.002 0.000 0.828 127 L CB 0.233 42.243 42.059 -0.082 0.000 1.101 127 L HN 0.014 nan 8.230 nan 0.000 0.479 128 D N 1.470 121.897 120.400 0.045 0.000 2.347 128 D HA 0.292 4.932 4.640 0.001 0.000 0.235 128 D C 0.179 176.548 176.300 0.114 0.000 1.149 128 D CA -0.193 53.855 54.000 0.079 0.000 0.850 128 D CB 1.759 42.620 40.800 0.101 0.000 1.061 128 D HN 0.566 nan 8.370 nan 0.000 0.487 129 A N 2.696 125.585 122.820 0.114 0.000 2.423 129 A HA 0.445 4.765 4.320 0.001 0.000 0.246 129 A C 1.283 179.091 177.584 0.373 0.000 1.278 129 A CA 0.357 52.498 52.037 0.173 0.000 0.903 129 A CB 0.421 19.450 19.000 0.050 0.000 0.997 129 A HN 0.582 nan 8.150 nan 0.000 0.510 130 G N -1.744 107.237 108.800 0.301 0.000 2.659 130 G HA2 0.121 4.081 3.960 0.001 0.000 0.197 130 G HA3 0.121 4.081 3.960 0.001 0.000 0.197 130 G C 1.365 176.317 174.900 0.087 0.000 1.099 130 G CA 0.967 46.157 45.100 0.150 0.000 0.759 130 G HN 0.318 nan 8.290 nan 0.000 0.715 131 S N 1.114 116.922 115.700 0.180 0.000 2.399 131 S HA -0.104 4.367 4.470 0.001 0.000 0.231 131 S C 1.981 176.661 174.600 0.132 0.000 1.022 131 S CA 1.399 59.687 58.200 0.147 0.000 0.983 131 S CB -0.453 62.834 63.200 0.145 0.000 0.803 131 S HN 0.717 nan 8.310 nan 0.000 0.480 132 W N 1.263 122.639 121.300 0.126 0.000 2.308 132 W HA -0.264 4.396 4.660 0.001 0.000 0.301 132 W C 1.724 178.332 176.519 0.149 0.000 1.220 132 W CA 1.006 58.416 57.345 0.109 0.000 1.240 132 W CB -1.204 28.311 29.460 0.092 0.000 1.142 132 W HN 0.371 nan 8.180 nan 0.000 0.521 133 F N 3.083 122.334 119.950 -1.164 0.000 2.234 133 F HA -0.075 4.452 4.527 0.001 0.000 0.296 133 F C 2.133 177.753 175.800 -0.300 0.000 1.089 133 F CA 2.033 59.348 58.000 -1.141 0.000 1.343 133 F CB -0.730 37.542 39.000 -1.213 0.000 1.040 133 F HN -0.280 nan 8.300 nan 0.000 0.498 134 N N 0.996 119.695 118.700 -0.001 0.000 2.120 134 N HA -0.203 4.538 4.740 0.001 0.000 0.188 134 N C 1.853 177.328 175.510 -0.058 0.000 1.024 134 N CA 1.297 54.383 53.050 0.060 0.000 0.852 134 N CB -0.454 38.108 38.487 0.125 0.000 1.003 134 N HN 0.355 nan 8.380 nan 0.000 0.424 135 K N 0.966 121.326 120.400 -0.067 0.000 2.026 135 K HA -0.094 4.227 4.320 0.001 0.000 0.208 135 K C 1.887 178.384 176.600 -0.171 0.000 1.048 135 K CA 1.255 57.500 56.287 -0.070 0.000 0.929 135 K CB 0.035 32.535 32.500 0.001 0.000 0.713 135 K HN 0.024 nan 8.250 nan 0.000 0.439 136 K N -0.783 119.432 120.400 -0.308 0.000 2.186 136 K HA -0.068 4.253 4.320 0.001 0.000 0.202 136 K C -0.168 175.942 176.600 -0.817 0.000 1.052 136 K CA 0.832 56.788 56.287 -0.552 0.000 0.965 136 K CB 0.288 32.410 32.500 -0.630 0.000 0.746 136 K HN 0.080 nan 8.250 nan 0.000 0.457 137 Y N -0.190 119.855 120.300 -0.424 0.000 2.562 137 Y HA 0.291 4.842 4.550 0.001 0.000 0.363 137 Y C -2.238 173.513 175.900 -0.248 0.000 0.991 137 Y CA -2.479 55.396 58.100 -0.375 0.000 1.121 137 Y CB 1.285 39.405 38.460 -0.566 0.000 1.159 137 Y HN 0.100 nan 8.280 nan 0.000 0.651 138 P HA -0.202 nan 4.420 nan 0.000 0.220 138 P C 1.354 178.634 177.300 -0.032 0.000 1.148 138 P CA 1.507 64.582 63.100 -0.041 0.000 0.803 138 P CB 0.297 31.965 31.700 -0.054 0.000 0.782 139 K N -1.522 118.815 120.400 -0.106 0.000 2.209 139 K HA -0.147 4.174 4.320 0.001 0.000 0.204 139 K C 0.901 177.416 176.600 -0.142 0.000 1.048 139 K CA 1.488 57.657 56.287 -0.196 0.000 0.940 139 K CB -0.708 31.576 32.500 -0.360 0.000 0.729 139 K HN 0.143 nan 8.250 nan 0.000 0.451 140 Y N 0.995 121.393 120.300 0.164 0.000 2.467 140 Y HA 0.407 4.957 4.550 0.001 0.000 0.250 140 Y C 0.823 176.938 175.900 0.359 0.000 1.155 140 Y CA -1.069 57.206 58.100 0.292 0.000 1.249 140 Y CB -0.029 38.711 38.460 0.467 0.000 1.146 140 Y HN 0.092 nan 8.280 nan 0.000 0.524 141 A N 1.408 124.431 122.820 0.337 0.000 2.609 141 A HA 0.250 4.570 4.320 0.001 0.000 0.232 141 A C 0.224 177.829 177.584 0.035 0.000 1.041 141 A CA 0.361 52.542 52.037 0.239 0.000 0.753 141 A CB -0.062 19.002 19.000 0.106 0.000 0.966 141 A HN 0.432 nan 8.150 nan 0.000 0.510 142 R N 0.829 121.231 120.500 -0.165 0.000 2.651 142 R HA 0.546 4.887 4.340 0.001 0.000 0.278 142 R C 0.965 177.126 176.300 -0.232 0.000 1.010 142 R CA 0.165 56.014 56.100 -0.419 0.000 0.896 142 R CB 1.613 31.248 30.300 -1.109 0.000 1.211 142 R HN 0.825 nan 8.270 nan 0.000 0.456 143 A N 0.941 123.681 122.820 -0.134 0.000 1.933 143 A HA -0.172 4.149 4.320 0.001 0.000 0.218 143 A C 1.601 179.170 177.584 -0.025 0.000 1.175 143 A CA 2.121 54.130 52.037 -0.047 0.000 0.628 143 A CB -0.607 18.373 19.000 -0.032 0.000 0.814 143 A HN 0.768 nan 8.150 nan 0.000 0.444 144 S N -1.625 114.029 115.700 -0.078 0.000 2.507 144 S HA -0.110 4.360 4.470 0.001 0.000 0.235 144 S C 1.557 176.247 174.600 0.151 0.000 0.988 144 S CA 0.958 59.161 58.200 0.006 0.000 0.944 144 S CB -0.606 62.582 63.200 -0.019 0.000 0.762 144 S HN 0.532 nan 8.310 nan 0.000 0.526 145 Y N 1.955 122.267 120.300 0.021 0.000 2.475 145 Y HA 0.334 4.885 4.550 0.001 0.000 0.289 145 Y C 1.090 177.004 175.900 0.023 0.000 1.121 145 Y CA -0.732 57.370 58.100 0.003 0.000 1.257 145 Y CB -0.499 37.956 38.460 -0.008 0.000 1.026 145 Y HN 0.294 nan 8.280 nan 0.000 0.555 146 K N 1.691 122.202 120.400 0.184 0.000 2.401 146 K HA -0.029 4.292 4.320 0.001 0.000 0.278 146 K C 0.451 177.114 176.600 0.105 0.000 1.018 146 K CA -0.049 56.315 56.287 0.128 0.000 0.981 146 K CB 0.169 32.724 32.500 0.092 0.000 0.933 146 K HN 0.231 nan 8.250 nan 0.000 0.477 147 N N 0.018 118.775 118.700 0.095 0.000 2.710 147 N HA -0.216 4.524 4.740 0.001 0.000 0.249 147 N C -0.514 175.034 175.510 0.064 0.000 1.059 147 N CA 0.746 53.840 53.050 0.073 0.000 0.720 147 N CB -0.830 37.693 38.487 0.059 0.000 0.983 147 N HN 0.745 nan 8.380 nan 0.000 0.544 148 A N 0.290 123.155 122.820 0.074 0.000 2.520 148 A HA 0.252 4.572 4.320 0.001 0.000 0.235 148 A C 0.750 178.334 177.584 -0.000 0.000 1.065 148 A CA 0.499 52.558 52.037 0.036 0.000 0.764 148 A CB 0.612 19.623 19.000 0.019 0.000 1.002 148 A HN 0.133 nan 8.150 nan 0.000 0.502 149 K N 1.005 121.365 120.400 -0.068 0.000 2.208 149 K HA 0.467 4.787 4.320 0.001 0.000 0.247 149 K C -0.707 175.798 176.600 -0.159 0.000 0.953 149 K CA -0.846 55.377 56.287 -0.107 0.000 0.837 149 K CB 1.741 34.162 32.500 -0.132 0.000 1.131 149 K HN 0.391 nan 8.250 nan 0.000 0.431 150 V N 4.537 124.369 119.914 -0.137 0.000 2.485 150 V HA 0.080 4.201 4.120 0.001 0.000 0.287 150 V C -1.902 174.078 176.094 -0.191 0.000 1.022 150 V CA -1.015 61.201 62.300 -0.141 0.000 1.067 150 V CB 0.168 31.911 31.823 -0.134 0.000 0.967 150 V HN 0.588 nan 8.190 nan 0.000 0.479 151 P HA 0.276 nan 4.420 nan 0.000 0.288 151 P C -0.131 177.132 177.300 -0.062 0.000 1.267 151 P CA -0.288 62.686 63.100 -0.210 0.000 0.815 151 P CB 1.073 32.683 31.700 -0.150 0.000 0.989 152 T N 0.329 114.858 114.554 -0.042 0.000 2.899 152 T HA 0.084 4.434 4.350 0.001 0.000 0.295 152 T C 1.312 176.032 174.700 0.034 0.000 1.033 152 T CA -0.614 61.484 62.100 -0.004 0.000 1.084 152 T CB 0.321 69.190 68.868 0.001 0.000 0.979 152 T HN 0.189 nan 8.240 nan 0.000 0.532 153 L N 1.566 122.792 121.223 0.004 0.000 2.051 153 L HA -0.103 4.237 4.340 0.001 0.000 0.214 153 L C 2.154 178.983 176.870 -0.069 0.000 1.076 153 L CA 2.488 57.309 54.840 -0.032 0.000 0.758 153 L CB -1.143 40.884 42.059 -0.054 0.000 0.890 153 L HN 1.005 nan 8.230 nan 0.000 0.433 154 D N -1.108 119.283 120.400 -0.016 0.000 2.097 154 D HA -0.221 4.419 4.640 0.001 0.000 0.195 154 D C 2.030 178.304 176.300 -0.044 0.000 0.989 154 D CA 1.541 55.537 54.000 -0.007 0.000 0.827 154 D CB -0.026 40.849 40.800 0.125 0.000 0.966 154 D HN 0.542 nan 8.370 nan 0.000 0.456 155 E N -0.346 119.892 120.200 0.063 0.000 2.077 155 E HA -0.154 4.197 4.350 0.001 0.000 0.193 155 E C 2.296 179.002 176.600 0.176 0.000 0.989 155 E CA 0.755 57.256 56.400 0.169 0.000 0.800 155 E CB -0.032 29.851 29.700 0.306 0.000 0.746 155 E HN 0.453 nan 8.360 nan 0.000 0.452 156 I N 0.902 121.595 120.570 0.205 0.000 2.127 156 I HA -0.313 3.858 4.170 0.001 0.000 0.241 156 I C 2.321 178.454 176.117 0.026 0.000 1.075 156 I CA 1.183 62.617 61.300 0.224 0.000 1.334 156 I CB -0.281 37.817 38.000 0.163 0.000 1.040 156 I HN 0.122 nan 8.210 nan 0.000 0.405 157 L N 0.196 121.262 121.223 -0.262 0.000 2.141 157 L HA -0.192 4.149 4.340 0.001 0.000 0.209 157 L C 2.542 179.199 176.870 -0.357 0.000 1.094 157 L CA 1.174 55.719 54.840 -0.492 0.000 0.763 157 L CB -0.545 40.970 42.059 -0.906 0.000 0.908 157 L HN 0.289 nan 8.230 nan 0.000 0.437 158 E N 0.685 120.684 120.200 -0.335 0.000 2.072 158 E HA -0.247 4.104 4.350 0.001 0.000 0.191 158 E C 2.347 178.856 176.600 -0.151 0.000 0.985 158 E CA 1.113 57.455 56.400 -0.098 0.000 0.801 158 E CB 0.036 29.739 29.700 0.005 0.000 0.750 158 E HN 0.212 nan 8.360 nan 0.000 0.452 159 R N -1.415 118.893 120.500 -0.321 0.000 2.073 159 R HA -0.120 4.221 4.340 0.001 0.000 0.229 159 R C 1.465 177.355 176.300 -0.684 0.000 1.120 159 R CA 1.633 57.336 56.100 -0.661 0.000 0.967 159 R CB -0.079 29.482 30.300 -1.233 0.000 0.862 159 R HN 0.298 nan 8.270 nan 0.000 0.436 160 Y N -1.245 119.004 120.300 -0.086 0.000 2.522 160 Y HA 0.362 4.912 4.550 0.001 0.000 0.277 160 Y C 1.188 177.091 175.900 0.006 0.000 1.104 160 Y CA 0.504 58.538 58.100 -0.109 0.000 1.260 160 Y CB 0.447 38.731 38.460 -0.292 0.000 1.151 160 Y HN 0.327 nan 8.280 nan 0.000 0.539 161 G N 0.735 109.660 108.800 0.210 0.000 2.660 161 G HA2 -0.180 3.781 3.960 0.001 0.000 0.247 161 G HA3 -0.180 3.781 3.960 0.001 0.000 0.247 161 G C -2.219 172.839 174.900 0.263 0.000 1.328 161 G CA -0.381 44.825 45.100 0.177 0.000 0.884 161 G HN 0.017 nan 8.290 nan 0.000 0.531 162 P HA 0.085 nan 4.420 nan 0.000 0.240 162 P C 0.993 178.382 177.300 0.148 0.000 1.190 162 P CA 0.738 63.947 63.100 0.182 0.000 0.781 162 P CB 0.089 31.864 31.700 0.126 0.000 0.931 163 N N 0.027 118.837 118.700 0.184 0.000 2.422 163 N HA 0.081 4.821 4.740 0.001 0.000 0.181 163 N C 1.021 176.706 175.510 0.291 0.000 1.080 163 N CA 0.136 53.341 53.050 0.258 0.000 0.893 163 N CB -0.163 38.425 38.487 0.170 0.000 0.973 163 N HN 0.120 nan 8.380 nan 0.000 0.456 164 A N 0.951 123.876 122.820 0.175 0.000 2.327 164 A HA 0.376 4.697 4.320 0.001 0.000 0.255 164 A C 0.172 177.614 177.584 -0.237 0.000 1.099 164 A CA -0.224 51.746 52.037 -0.112 0.000 0.801 164 A CB 0.301 19.017 19.000 -0.475 0.000 1.062 164 A HN 0.122 nan 8.150 nan 0.000 0.496 165 N N -0.618 117.753 118.700 -0.547 0.000 2.321 165 N HA 0.558 5.299 4.740 0.001 0.000 0.299 165 N C -1.825 173.404 175.510 -0.470 0.000 1.048 165 N CA 0.001 52.746 53.050 -0.509 0.000 0.836 165 N CB 1.358 39.291 38.487 -0.924 0.000 1.269 165 N HN 0.535 nan 8.380 nan 0.000 0.486 166 Y N 0.288 120.701 120.300 0.188 0.000 2.391 166 Y HA 0.332 4.882 4.550 0.001 0.000 0.341 166 Y C -0.855 175.236 175.900 0.319 0.000 0.965 166 Y CA -0.818 57.413 58.100 0.217 0.000 1.067 166 Y CB 1.837 40.347 38.460 0.083 0.000 1.199 166 Y HN 0.461 nan 8.280 nan 0.000 0.450 167 Y N 4.387 124.878 120.300 0.318 0.000 2.575 167 Y HA 0.591 5.141 4.550 0.001 0.000 0.326 167 Y C -0.861 175.141 175.900 0.170 0.000 0.979 167 Y CA -0.696 57.495 58.100 0.152 0.000 1.286 167 Y CB 0.538 38.983 38.460 -0.024 0.000 1.093 167 Y HN 0.484 nan 8.280 nan 0.000 0.501 168 I N 4.249 124.985 120.570 0.276 0.000 2.378 168 I HA 0.288 4.458 4.170 0.001 0.000 0.291 168 I C -0.426 175.795 176.117 0.174 0.000 0.992 168 I CA -0.718 60.699 61.300 0.195 0.000 1.154 168 I CB 1.860 39.927 38.000 0.111 0.000 1.315 168 I HN 0.495 nan 8.210 nan 0.000 0.448 169 E N 4.838 125.130 120.200 0.153 0.000 2.175 169 E HA 0.416 4.766 4.350 0.001 0.000 0.278 169 E C -0.664 175.989 176.600 0.088 0.000 0.969 169 E CA -0.523 55.954 56.400 0.128 0.000 0.796 169 E CB 1.293 31.072 29.700 0.131 0.000 1.104 169 E HN 0.697 nan 8.360 nan 0.000 0.395 170 T N 1.397 116.005 114.554 0.090 0.000 2.948 170 T HA 0.496 4.847 4.350 0.001 0.000 0.285 170 T C -0.102 174.663 174.700 0.109 0.000 1.019 170 T CA -1.080 61.071 62.100 0.085 0.000 1.013 170 T CB 1.587 70.497 68.868 0.071 0.000 1.117 170 T HN 0.188 nan 8.240 nan 0.000 0.533 171 K N 0.783 121.255 120.400 0.120 0.000 2.139 171 K HA 0.467 4.788 4.320 0.001 0.000 0.243 171 K C 0.307 176.957 176.600 0.082 0.000 0.983 171 K CA -0.783 55.572 56.287 0.114 0.000 0.890 171 K CB 1.567 34.152 32.500 0.141 0.000 1.090 171 K HN 0.713 nan 8.250 nan 0.000 0.445 172 S N 2.638 118.373 115.700 0.058 0.000 2.953 172 S HA -0.065 4.406 4.470 0.001 0.000 0.348 172 S C -1.671 172.940 174.600 0.019 0.000 1.215 172 S CA -0.610 57.607 58.200 0.028 0.000 1.019 172 S CB 0.010 63.212 63.200 0.004 0.000 0.726 172 S HN 0.295 nan 8.310 nan 0.000 0.503 173 P HA -0.040 nan 4.420 nan 0.000 0.234 173 P C 0.745 178.049 177.300 0.006 0.000 1.167 173 P CA 0.570 63.682 63.100 0.019 0.000 0.763 173 P CB 0.042 31.746 31.700 0.007 0.000 0.835 174 D N -0.979 119.411 120.400 -0.017 0.000 2.354 174 D HA -0.051 4.590 4.640 0.001 0.000 0.209 174 D C 1.695 177.948 176.300 -0.078 0.000 1.015 174 D CA 0.320 54.298 54.000 -0.036 0.000 0.867 174 D CB -0.747 40.031 40.800 -0.036 0.000 0.933 174 D HN 0.145 nan 8.370 nan 0.000 0.520 175 V N -0.591 119.252 119.914 -0.118 0.000 2.379 175 V HA 0.025 4.146 4.120 0.001 0.000 0.243 175 V C -0.097 175.741 176.094 -0.427 0.000 1.035 175 V CA 0.739 62.866 62.300 -0.288 0.000 1.035 175 V CB -0.615 30.999 31.823 -0.348 0.000 0.673 175 V HN 0.021 nan 8.190 nan 0.000 0.457 176 Y N 1.789 122.081 120.300 -0.014 0.000 2.805 176 Y HA 0.628 5.179 4.550 0.001 0.000 0.339 176 Y C -2.607 173.285 175.900 -0.013 0.000 1.012 176 Y CA -3.391 54.701 58.100 -0.013 0.000 1.262 176 Y CB 0.547 38.999 38.460 -0.013 0.000 1.100 176 Y HN 0.231 nan 8.280 nan 0.000 0.559 177 P HA 0.153 nan 4.420 nan 0.000 0.262 177 P C 0.927 178.259 177.300 0.052 0.000 1.199 177 P CA 1.172 64.304 63.100 0.054 0.000 0.763 177 P CB 0.706 32.422 31.700 0.026 0.000 0.790 178 G N 3.154 111.975 108.800 0.036 0.000 2.176 178 G HA2 -0.328 3.633 3.960 0.001 0.000 0.232 178 G HA3 -0.328 3.633 3.960 0.001 0.000 0.232 178 G C 0.753 175.663 174.900 0.017 0.000 0.986 178 G CA 0.316 45.427 45.100 0.020 0.000 0.643 178 G HN 0.546 nan 8.290 nan 0.000 0.522 179 M N 0.203 119.826 119.600 0.038 0.000 2.123 179 M HA 0.106 4.587 4.480 0.001 0.000 0.263 179 M C 2.269 178.574 176.300 0.009 0.000 1.069 179 M CA 2.633 57.946 55.300 0.022 0.000 1.133 179 M CB -0.144 32.492 32.600 0.059 0.000 1.356 179 M HN 0.191 nan 8.290 nan 0.000 0.415 180 E N 0.803 121.014 120.200 0.020 0.000 2.097 180 E HA -0.240 4.111 4.350 0.001 0.000 0.196 180 E C 1.799 178.402 176.600 0.004 0.000 1.000 180 E CA 2.103 58.512 56.400 0.014 0.000 0.804 180 E CB -0.224 29.485 29.700 0.016 0.000 0.740 180 E HN 0.609 nan 8.360 nan 0.000 0.454 181 E N 0.411 120.610 120.200 -0.001 0.000 2.072 181 E HA -0.133 4.218 4.350 0.001 0.000 0.190 181 E C 2.047 178.639 176.600 -0.014 0.000 0.982 181 E CA 0.955 57.350 56.400 -0.008 0.000 0.803 181 E CB -0.056 29.639 29.700 -0.009 0.000 0.755 181 E HN 0.284 nan 8.360 nan 0.000 0.453 182 Q N -0.099 119.690 119.800 -0.017 0.000 2.124 182 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 182 Q C 2.156 178.143 176.000 -0.022 0.000 0.977 182 Q CA 0.982 56.769 55.803 -0.026 0.000 0.850 182 Q CB -0.122 28.593 28.738 -0.037 0.000 0.901 182 Q HN 0.216 nan 8.270 nan 0.000 0.429 183 L N 0.480 121.693 121.223 -0.017 0.000 1.988 183 L HA -0.142 4.199 4.340 0.001 0.000 0.207 183 L C 1.960 178.823 176.870 -0.011 0.000 1.071 183 L CA 1.577 56.408 54.840 -0.016 0.000 0.744 183 L CB -0.635 41.419 42.059 -0.007 0.000 0.893 183 L HN 0.174 nan 8.230 nan 0.000 0.433 184 L N -0.038 121.182 121.223 -0.004 0.000 2.089 184 L HA -0.283 4.058 4.340 0.001 0.000 0.213 184 L C 2.644 179.508 176.870 -0.010 0.000 1.079 184 L CA 1.461 56.300 54.840 -0.002 0.000 0.758 184 L CB -0.989 41.071 42.059 0.000 0.000 0.891 184 L HN 0.490 nan 8.230 nan 0.000 0.433 185 A N -1.614 121.196 122.820 -0.017 0.000 1.968 185 A HA -0.170 4.151 4.320 0.001 0.000 0.217 185 A C 2.507 180.074 177.584 -0.029 0.000 1.169 185 A CA 1.772 53.793 52.037 -0.027 0.000 0.638 185 A CB -0.411 18.571 19.000 -0.029 0.000 0.812 185 A HN 0.349 nan 8.150 nan 0.000 0.446 186 S N -0.412 115.283 115.700 -0.008 0.000 2.357 186 S HA -0.042 4.428 4.470 0.001 0.000 0.221 186 S C 1.931 176.571 174.600 0.068 0.000 1.031 186 S CA 1.144 59.368 58.200 0.040 0.000 0.982 186 S CB -0.461 62.758 63.200 0.031 0.000 0.853 186 S HN 0.503 nan 8.310 nan 0.000 0.458 187 L N 1.396 122.622 121.223 0.005 0.000 2.013 187 L HA -0.177 4.163 4.340 0.001 0.000 0.212 187 L C 2.729 179.589 176.870 -0.017 0.000 1.073 187 L CA 1.764 56.599 54.840 -0.008 0.000 0.753 187 L CB -0.565 41.489 42.059 -0.008 0.000 0.890 187 L HN 0.344 nan 8.230 nan 0.000 0.432 188 K N 0.695 121.073 120.400 -0.036 0.000 2.032 188 K HA -0.262 4.059 4.320 0.001 0.000 0.209 188 K C 2.274 178.766 176.600 -0.180 0.000 1.048 188 K CA 1.691 57.938 56.287 -0.067 0.000 0.927 188 K CB -0.073 32.398 32.500 -0.048 0.000 0.712 188 K HN 0.128 nan 8.250 nan 0.000 0.441 189 K N -0.207 120.066 120.400 -0.211 0.000 2.152 189 K HA -0.168 4.153 4.320 0.001 0.000 0.206 189 K C 1.005 177.182 176.600 -0.704 0.000 1.048 189 K CA 1.359 57.405 56.287 -0.402 0.000 0.933 189 K CB -0.026 32.266 32.500 -0.345 0.000 0.721 189 K HN 0.386 nan 8.250 nan 0.000 0.447 190 H N -0.605 118.263 119.070 -0.336 0.000 2.505 190 H HA 0.075 4.632 4.556 0.001 0.000 0.289 190 H C -0.440 174.794 175.328 -0.156 0.000 1.052 190 H CA 0.135 56.022 56.048 -0.269 0.000 1.156 190 H CB 0.251 29.928 29.762 -0.141 0.000 1.507 190 H HN 0.338 nan 8.280 nan 0.000 0.548 191 H N -0.642 118.447 119.070 0.031 0.000 2.941 191 H HA -0.137 4.419 4.556 0.001 0.000 0.279 191 H C 0.862 176.194 175.328 0.006 0.000 1.247 191 H CA 0.504 56.556 56.048 0.007 0.000 1.129 191 H CB -1.784 27.976 29.762 -0.003 0.000 1.313 191 H HN 0.382 nan 8.280 nan 0.000 0.384 192 L N 0.122 121.391 121.223 0.077 0.000 2.693 192 L HA 0.177 4.518 4.340 0.001 0.000 0.235 192 L C 2.081 178.988 176.870 0.061 0.000 1.127 192 L CA 0.205 55.085 54.840 0.067 0.000 0.914 192 L CB 0.357 42.461 42.059 0.074 0.000 1.193 192 L HN 0.129 nan 8.230 nan 0.000 0.502 193 L N -0.747 120.506 121.223 0.050 0.000 2.590 193 L HA 0.109 4.450 4.340 0.001 0.000 0.227 193 L C 0.705 177.607 176.870 0.054 0.000 1.099 193 L CA -0.197 54.676 54.840 0.055 0.000 0.872 193 L CB -0.129 41.956 42.059 0.043 0.000 1.088 193 L HN 0.291 nan 8.230 nan 0.000 0.479 194 N N 1.163 119.891 118.700 0.047 0.000 2.217 194 N HA -0.199 4.542 4.740 0.001 0.000 0.268 194 N C 0.657 176.175 175.510 0.014 0.000 1.290 194 N CA 0.475 53.543 53.050 0.031 0.000 0.831 194 N CB 0.340 38.845 38.487 0.029 0.000 1.057 194 N HN 0.037 nan 8.380 nan 0.000 0.481 195 N N 2.577 121.275 118.700 -0.003 0.000 2.381 195 N HA -0.046 4.694 4.740 0.001 0.000 0.182 195 N C 1.018 176.516 175.510 -0.020 0.000 1.025 195 N CA 0.416 53.449 53.050 -0.029 0.000 0.888 195 N CB -0.002 38.425 38.487 -0.101 0.000 0.965 195 N HN 0.552 nan 8.380 nan 0.000 0.438 196 N N 0.359 119.050 118.700 -0.014 0.000 2.166 196 N HA -0.111 4.630 4.740 0.001 0.000 0.186 196 N C 1.080 176.599 175.510 0.015 0.000 1.019 196 N CA 0.877 53.925 53.050 -0.003 0.000 0.856 196 N CB 0.172 38.651 38.487 -0.013 0.000 0.993 196 N HN 0.234 nan 8.380 nan 0.000 0.426 197 K N 1.006 121.394 120.400 -0.020 0.000 2.211 197 K HA -0.016 4.305 4.320 0.001 0.000 0.203 197 K C 2.070 178.751 176.600 0.135 0.000 1.050 197 K CA 0.420 56.681 56.287 -0.043 0.000 0.945 197 K CB -0.163 32.250 32.500 -0.144 0.000 0.732 197 K HN 0.293 nan 8.250 nan 0.000 0.451 198 L N 1.220 122.502 121.223 0.099 0.000 2.162 198 L HA -0.069 4.272 4.340 0.001 0.000 0.205 198 L C 2.300 179.241 176.870 0.118 0.000 1.086 198 L CA 0.902 55.814 54.840 0.120 0.000 0.778 198 L CB -0.263 41.856 42.059 0.101 0.000 0.928 198 L HN 0.188 nan 8.230 nan 0.000 0.446 199 K N -1.056 119.397 120.400 0.089 0.000 2.418 199 K HA 0.009 4.329 4.320 0.001 0.000 0.195 199 K C 0.608 177.268 176.600 0.099 0.000 1.035 199 K CA 0.630 56.965 56.287 0.081 0.000 1.003 199 K CB -0.048 32.479 32.500 0.045 0.000 0.793 199 K HN 0.237 nan 8.250 nan 0.000 0.494 200 N N 0.948 119.730 118.700 0.137 0.000 2.273 200 N HA 0.072 4.813 4.740 0.001 0.000 0.231 200 N C 0.380 175.969 175.510 0.130 0.000 1.134 200 N CA 0.685 53.822 53.050 0.144 0.000 0.856 200 N CB 1.250 39.842 38.487 0.175 0.000 1.068 200 N HN 0.521 nan 8.380 nan 0.000 0.510 201 G N 0.752 109.644 108.800 0.153 0.000 2.159 201 G HA2 -0.299 3.662 3.960 0.001 0.000 0.256 201 G HA3 -0.299 3.662 3.960 0.001 0.000 0.256 201 G C 0.778 175.750 174.900 0.120 0.000 0.977 201 G CA 0.137 45.325 45.100 0.146 0.000 0.652 201 G HN 0.529 nan 8.290 nan 0.000 0.531 202 H N -0.934 118.189 119.070 0.090 0.000 2.518 202 H HA 0.123 4.680 4.556 0.001 0.000 0.289 202 H C 0.682 176.136 175.328 0.210 0.000 1.051 202 H CA 1.636 57.743 56.048 0.099 0.000 1.280 202 H CB 0.371 30.197 29.762 0.107 0.000 1.380 202 H HN 0.335 nan 8.280 nan 0.000 0.566 203 V N 2.514 122.603 119.914 0.291 0.000 2.524 203 V HA 0.189 4.310 4.120 0.001 0.000 0.297 203 V C -0.337 175.814 176.094 0.094 0.000 1.035 203 V CA -0.502 61.929 62.300 0.218 0.000 0.867 203 V CB 2.165 34.085 31.823 0.162 0.000 1.004 203 V HN 0.128 nan 8.190 nan 0.000 0.426 204 M N 5.893 125.466 119.600 -0.045 0.000 2.243 204 M HA 0.595 5.076 4.480 0.001 0.000 0.324 204 M C -0.835 175.324 176.300 -0.235 0.000 1.031 204 M CA -0.315 54.787 55.300 -0.330 0.000 0.949 204 M CB 2.089 34.054 32.600 -1.058 0.000 1.615 204 M HN 0.414 nan 8.290 nan 0.000 0.430 205 I N 4.015 124.527 120.570 -0.097 0.000 2.339 205 I HA 0.255 4.426 4.170 0.001 0.000 0.290 205 I C 0.009 176.154 176.117 0.047 0.000 0.994 205 I CA -0.601 60.705 61.300 0.009 0.000 1.191 205 I CB 1.521 39.545 38.000 0.040 0.000 1.343 205 I HN 0.659 nan 8.210 nan 0.000 0.458 206 Q N 4.811 124.685 119.800 0.124 0.000 2.257 206 Q HA 0.788 5.128 4.340 0.001 0.000 0.262 206 Q C -0.777 175.271 176.000 0.080 0.000 0.997 206 Q CA -0.862 55.029 55.803 0.147 0.000 0.873 206 Q CB 2.651 31.563 28.738 0.291 0.000 1.312 206 Q HN 0.484 nan 8.270 nan 0.000 0.450 207 S N 0.243 115.957 115.700 0.023 0.000 2.543 207 S HA 0.350 4.821 4.470 0.001 0.000 0.274 207 S C -0.786 173.792 174.600 -0.037 0.000 1.149 207 S CA -0.666 57.552 58.200 0.031 0.000 0.866 207 S CB 0.598 63.850 63.200 0.086 0.000 1.111 207 S HN 0.648 nan 8.310 nan 0.000 0.457 208 F N 2.086 122.062 119.950 0.043 0.000 2.451 208 F HA 0.123 4.650 4.527 0.001 0.000 0.299 208 F C 1.811 177.650 175.800 0.065 0.000 1.101 208 F CA 0.936 58.968 58.000 0.053 0.000 1.436 208 F CB 0.178 39.195 39.000 0.028 0.000 1.074 208 F HN 0.457 nan 8.300 nan 0.000 0.553 209 S N 0.341 116.165 115.700 0.207 0.000 2.422 209 S HA 0.087 4.558 4.470 0.001 0.000 0.298 209 S C 1.022 175.673 174.600 0.085 0.000 1.118 209 S CA -0.858 57.420 58.200 0.130 0.000 1.083 209 S CB 0.370 63.625 63.200 0.091 0.000 0.971 209 S HN 0.195 nan 8.310 nan 0.000 0.478 210 D N 3.768 124.213 120.400 0.075 0.000 2.149 210 D HA -0.138 4.502 4.640 0.001 0.000 0.198 210 D C 1.217 177.427 176.300 -0.150 0.000 0.990 210 D CA 1.226 55.226 54.000 0.000 0.000 0.839 210 D CB 0.172 40.998 40.800 0.043 0.000 0.948 210 D HN 0.604 nan 8.370 nan 0.000 0.460 211 E N 0.655 120.810 120.200 -0.075 0.000 2.106 211 E HA -0.091 4.259 4.350 0.001 0.000 0.192 211 E C 2.033 178.585 176.600 -0.079 0.000 0.984 211 E CA 0.402 56.748 56.400 -0.089 0.000 0.806 211 E CB -0.294 29.381 29.700 -0.042 0.000 0.750 211 E HN -0.022 nan 8.360 nan 0.000 0.458 212 S N -0.649 115.031 115.700 -0.034 0.000 2.368 212 S HA -0.095 4.375 4.470 0.001 0.000 0.225 212 S C 1.810 176.395 174.600 -0.025 0.000 1.030 212 S CA 1.036 59.231 58.200 -0.009 0.000 0.999 212 S CB -0.176 63.043 63.200 0.031 0.000 0.844 212 S HN 0.214 nan 8.310 nan 0.000 0.459 213 L N 0.769 121.963 121.223 -0.048 0.000 2.044 213 L HA -0.008 4.332 4.340 0.001 0.000 0.205 213 L C 2.676 179.464 176.870 -0.136 0.000 1.075 213 L CA 1.117 55.938 54.840 -0.032 0.000 0.747 213 L CB -0.494 41.615 42.059 0.082 0.000 0.903 213 L HN 0.213 nan 8.230 nan 0.000 0.435 214 K N 0.587 120.751 120.400 -0.393 0.000 2.074 214 K HA -0.281 4.039 4.320 0.001 0.000 0.209 214 K C 2.136 178.670 176.600 -0.109 0.000 1.048 214 K CA 1.815 57.885 56.287 -0.360 0.000 0.926 214 K CB -0.167 32.071 32.500 -0.437 0.000 0.713 214 K HN 0.147 nan 8.250 nan 0.000 0.444 215 K N 1.423 121.772 120.400 -0.084 0.000 2.032 215 K HA -0.148 4.173 4.320 0.001 0.000 0.209 215 K C 1.940 178.536 176.600 -0.007 0.000 1.048 215 K CA 1.410 57.675 56.287 -0.036 0.000 0.927 215 K CB -0.151 32.331 32.500 -0.029 0.000 0.712 215 K HN 0.038 nan 8.250 nan 0.000 0.441 216 I N 0.088 120.666 120.570 0.014 0.000 2.315 216 I HA -0.232 3.938 4.170 0.001 0.000 0.248 216 I C 2.289 178.443 176.117 0.062 0.000 1.117 216 I CA 1.354 62.675 61.300 0.036 0.000 1.404 216 I CB -0.349 37.682 38.000 0.053 0.000 1.071 216 I HN 0.330 nan 8.210 nan 0.000 0.419 217 H N 1.179 120.235 119.070 -0.023 0.000 2.421 217 H HA -0.065 4.491 4.556 0.001 0.000 0.298 217 H C 2.317 177.622 175.328 -0.038 0.000 1.087 217 H CA 1.578 57.618 56.048 -0.013 0.000 1.330 217 H CB 0.111 29.890 29.762 0.028 0.000 1.388 217 H HN 0.142 nan 8.280 nan 0.000 0.526 218 R N -0.428 120.059 120.500 -0.023 0.000 2.066 218 R HA -0.115 4.226 4.340 0.001 0.000 0.232 218 R C 2.378 178.620 176.300 -0.095 0.000 1.131 218 R CA 1.492 57.547 56.100 -0.074 0.000 0.955 218 R CB -0.170 30.107 30.300 -0.039 0.000 0.851 218 R HN 0.455 nan 8.270 nan 0.000 0.432 219 Q N 0.092 119.852 119.800 -0.066 0.000 2.137 219 Q HA -0.052 4.288 4.340 0.001 0.000 0.198 219 Q C -0.117 175.833 176.000 -0.084 0.000 0.960 219 Q CA 0.814 56.581 55.803 -0.060 0.000 0.847 219 Q CB 0.452 29.170 28.738 -0.033 0.000 0.915 219 Q HN 0.030 nan 8.270 nan 0.000 0.448 220 N N -0.154 118.487 118.700 -0.098 0.000 2.594 220 N HA 0.047 4.787 4.740 0.001 0.000 0.280 220 N C -0.630 174.768 175.510 -0.187 0.000 1.156 220 N CA -0.089 52.882 53.050 -0.132 0.000 0.831 220 N CB 1.176 39.639 38.487 -0.039 0.000 1.379 220 N HN 0.183 nan 8.380 nan 0.000 0.536 221 K N 1.367 121.529 120.400 -0.397 0.000 2.486 221 K HA 0.035 4.356 4.320 0.001 0.000 0.194 221 K C 0.257 176.738 176.600 -0.199 0.000 1.033 221 K CA 0.939 56.923 56.287 -0.504 0.000 1.004 221 K CB -0.002 32.144 32.500 -0.591 0.000 0.798 221 K HN 0.533 nan 8.250 nan 0.000 0.495 222 H N 0.250 119.315 119.070 -0.008 0.000 2.563 222 H HA 0.139 4.696 4.556 0.001 0.000 0.264 222 H C -0.179 175.188 175.328 0.064 0.000 0.957 222 H CA -0.510 55.558 56.048 0.034 0.000 1.173 222 H CB 0.669 30.444 29.762 0.021 0.000 1.420 222 H HN -0.090 nan 8.280 nan 0.000 0.551 223 V N 3.851 123.862 119.914 0.162 0.000 2.470 223 V HA 0.093 4.214 4.120 0.001 0.000 0.276 223 V C -2.060 174.114 176.094 0.134 0.000 1.040 223 V CA -1.823 60.556 62.300 0.132 0.000 1.008 223 V CB 0.776 32.658 31.823 0.099 0.000 0.990 223 V HN 0.082 nan 8.190 nan 0.000 0.477 224 P HA 0.328 nan 4.420 nan 0.000 0.271 224 P C -0.753 176.567 177.300 0.033 0.000 1.220 224 P CA 0.015 63.154 63.100 0.065 0.000 0.768 224 P CB 0.523 32.249 31.700 0.044 0.000 0.848 225 L N 2.828 124.071 121.223 0.034 0.000 2.362 225 L HA 0.613 4.954 4.340 0.001 0.000 0.271 225 L C -0.599 176.290 176.870 0.031 0.000 1.002 225 L CA -1.165 53.701 54.840 0.044 0.000 0.818 225 L CB 2.372 44.485 42.059 0.090 0.000 1.298 225 L HN 0.026 nan 8.230 nan 0.000 0.420 226 V N 2.046 121.992 119.914 0.053 0.000 2.409 226 V HA 0.252 4.373 4.120 0.001 0.000 0.290 226 V C -0.234 175.894 176.094 0.057 0.000 1.017 226 V CA -0.813 61.532 62.300 0.075 0.000 0.841 226 V CB 1.745 33.678 31.823 0.182 0.000 1.003 226 V HN 0.622 nan 8.190 nan 0.000 0.426 227 K N 5.822 126.230 120.400 0.014 0.000 2.316 227 K HA 0.451 4.772 4.320 0.001 0.000 0.289 227 K C -0.675 175.871 176.600 -0.091 0.000 1.070 227 K CA 0.021 56.299 56.287 -0.015 0.000 0.928 227 K CB 0.302 32.790 32.500 -0.021 0.000 1.039 227 K HN 0.627 nan 8.250 nan 0.000 0.480 228 L N 4.641 125.726 121.223 -0.231 0.000 2.349 228 L HA 0.347 4.687 4.340 0.001 0.000 0.275 228 L C -0.466 176.222 176.870 -0.303 0.000 1.115 228 L CA -0.960 53.564 54.840 -0.526 0.000 0.820 228 L CB 1.254 42.469 42.059 -1.406 0.000 1.135 228 L HN 0.387 nan 8.230 nan 0.000 0.445 229 V N 2.096 122.006 119.914 -0.007 0.000 2.540 229 V HA 0.269 4.390 4.120 0.001 0.000 0.302 229 V C -0.026 176.353 176.094 0.475 0.000 1.035 229 V CA -0.924 61.535 62.300 0.266 0.000 0.873 229 V CB 1.955 33.893 31.823 0.191 0.000 0.992 229 V HN 0.663 nan 8.190 nan 0.000 0.428 230 D N 2.240 122.926 120.400 0.477 0.000 2.361 230 D HA 0.099 4.740 4.640 0.001 0.000 0.239 230 D C 0.128 176.513 176.300 0.142 0.000 1.200 230 D CA -0.132 54.076 54.000 0.347 0.000 0.915 230 D CB 0.977 41.861 40.800 0.141 0.000 1.170 230 D HN 0.477 nan 8.370 nan 0.000 0.444 231 K N -0.111 120.342 120.400 0.088 0.000 2.383 231 K HA 0.232 4.552 4.320 0.001 0.000 0.286 231 K C 0.813 177.381 176.600 -0.054 0.000 1.051 231 K CA 0.472 56.746 56.287 -0.021 0.000 0.974 231 K CB 0.264 32.748 32.500 -0.027 0.000 0.968 231 K HN 0.584 nan 8.250 nan 0.000 0.475 232 G N 3.311 112.056 108.800 -0.092 0.000 2.268 232 G HA2 -0.297 3.664 3.960 0.001 0.000 0.240 232 G HA3 -0.297 3.664 3.960 0.001 0.000 0.240 232 G C 0.766 175.579 174.900 -0.145 0.000 1.010 232 G CA 0.361 45.399 45.100 -0.103 0.000 0.618 232 G HN 0.729 nan 8.290 nan 0.000 0.516 233 E N -0.173 119.929 120.200 -0.162 0.000 2.435 233 E HA 0.149 4.499 4.350 0.001 0.000 0.195 233 E C 2.432 178.659 176.600 -0.622 0.000 1.029 233 E CA 0.805 57.039 56.400 -0.276 0.000 0.865 233 E CB -0.011 29.606 29.700 -0.138 0.000 0.833 233 E HN 0.521 nan 8.360 nan 0.000 0.510 234 L N 1.065 122.015 121.223 -0.455 0.000 2.056 234 L HA -0.167 4.174 4.340 0.001 0.000 0.207 234 L C 1.983 178.594 176.870 -0.432 0.000 1.078 234 L CA 1.734 56.272 54.840 -0.504 0.000 0.749 234 L CB -0.180 41.765 42.059 -0.189 0.000 0.901 234 L HN -0.001 nan 8.230 nan 0.000 0.433 235 Q N -0.775 118.866 119.800 -0.266 0.000 2.291 235 Q HA -0.187 4.154 4.340 0.001 0.000 0.206 235 Q C 2.196 178.100 176.000 -0.160 0.000 0.976 235 Q CA 1.367 57.075 55.803 -0.157 0.000 0.875 235 Q CB -0.153 28.518 28.738 -0.110 0.000 0.927 235 Q HN 0.601 nan 8.270 nan 0.000 0.450 236 Q N -0.720 118.915 119.800 -0.276 0.000 2.331 236 Q HA 0.050 4.390 4.340 0.001 0.000 0.203 236 Q C -0.364 175.604 176.000 -0.054 0.000 0.944 236 Q CA 0.316 56.016 55.803 -0.172 0.000 0.892 236 Q CB 0.324 28.955 28.738 -0.178 0.000 0.983 236 Q HN 0.425 nan 8.270 nan 0.000 0.482 237 F N 0.041 120.008 119.950 0.027 0.000 2.480 237 F HA 0.506 5.034 4.527 0.001 0.000 0.329 237 F C -0.047 175.781 175.800 0.047 0.000 1.091 237 F CA -1.794 56.228 58.000 0.036 0.000 0.972 237 F CB 0.784 39.807 39.000 0.040 0.000 1.150 237 F HN -0.124 nan 8.300 nan 0.000 0.467 238 N N 0.293 119.175 118.700 0.304 0.000 2.443 238 N HA 0.132 4.873 4.740 0.001 0.000 0.294 238 N C 0.118 175.740 175.510 0.187 0.000 1.289 238 N CA -0.498 52.671 53.050 0.197 0.000 0.966 238 N CB 0.214 38.777 38.487 0.127 0.000 1.122 238 N HN 0.650 nan 8.380 nan 0.000 0.569 239 D N -1.841 118.654 120.400 0.158 0.000 2.269 239 D HA -0.108 4.533 4.640 0.001 0.000 0.208 239 D C 1.228 177.576 176.300 0.081 0.000 0.963 239 D CA 0.835 54.929 54.000 0.155 0.000 0.864 239 D CB 0.192 41.095 40.800 0.172 0.000 0.936 239 D HN 0.493 nan 8.370 nan 0.000 0.505 240 Q N 1.011 120.848 119.800 0.062 0.000 2.123 240 Q HA -0.063 4.278 4.340 0.001 0.000 0.196 240 Q C 2.032 178.030 176.000 -0.003 0.000 0.958 240 Q CA 1.113 56.932 55.803 0.027 0.000 0.841 240 Q CB -0.142 28.615 28.738 0.032 0.000 0.915 240 Q HN 0.008 nan 8.270 nan 0.000 0.455 241 R N -0.228 120.267 120.500 -0.009 0.000 2.091 241 R HA -0.058 4.283 4.340 0.001 0.000 0.238 241 R C 2.081 178.272 176.300 -0.181 0.000 1.136 241 R CA 1.519 57.557 56.100 -0.104 0.000 0.959 241 R CB -0.644 29.574 30.300 -0.136 0.000 0.856 241 R HN 0.377 nan 8.270 nan 0.000 0.437 242 L N 0.322 121.485 121.223 -0.101 0.000 2.083 242 L HA -0.163 4.177 4.340 0.001 0.000 0.209 242 L C 2.415 179.273 176.870 -0.021 0.000 1.083 242 L CA 1.301 56.135 54.840 -0.010 0.000 0.752 242 L CB -0.419 41.716 42.059 0.127 0.000 0.899 242 L HN 0.157 nan 8.230 nan 0.000 0.433 243 K N 0.154 120.518 120.400 -0.060 0.000 2.155 243 K HA -0.135 4.186 4.320 0.001 0.000 0.203 243 K C 1.940 178.466 176.600 -0.124 0.000 1.052 243 K CA 1.111 57.334 56.287 -0.107 0.000 0.948 243 K CB 0.000 32.462 32.500 -0.063 0.000 0.728 243 K HN 0.425 nan 8.250 nan 0.000 0.448 244 E N 0.578 120.722 120.200 -0.093 0.000 2.051 244 E HA -0.129 4.221 4.350 0.001 0.000 0.192 244 E C 2.088 178.579 176.600 -0.181 0.000 0.991 244 E CA 0.944 57.303 56.400 -0.069 0.000 0.799 244 E CB -0.132 29.559 29.700 -0.014 0.000 0.748 244 E HN 0.195 nan 8.360 nan 0.000 0.449 245 I N 0.766 121.173 120.570 -0.272 0.000 2.208 245 I HA -0.274 3.896 4.170 0.001 0.000 0.245 245 I C 2.493 178.195 176.117 -0.692 0.000 1.097 245 I CA 0.909 61.876 61.300 -0.556 0.000 1.363 245 I CB -0.094 37.756 38.000 -0.251 0.000 1.051 245 I HN -0.033 nan 8.210 nan 0.000 0.413 246 R N 1.172 121.433 120.500 -0.398 0.000 2.193 246 R HA -0.122 4.218 4.340 0.001 0.000 0.229 246 R C 2.301 178.354 176.300 -0.411 0.000 1.110 246 R CA 1.570 57.373 56.100 -0.495 0.000 0.988 246 R CB -0.679 29.253 30.300 -0.613 0.000 0.871 246 R HN 0.511 nan 8.270 nan 0.000 0.458 247 S N -0.993 114.501 115.700 -0.344 0.000 2.481 247 S HA -0.115 4.355 4.470 0.001 0.000 0.231 247 S C 1.418 175.912 174.600 -0.176 0.000 0.996 247 S CA 0.857 58.955 58.200 -0.170 0.000 0.942 247 S CB -0.385 62.799 63.200 -0.027 0.000 0.768 247 S HN 0.613 nan 8.310 nan 0.000 0.520 248 Y N -0.630 119.473 120.300 -0.328 0.000 2.494 248 Y HA 0.745 5.296 4.550 0.001 0.000 0.271 248 Y C 0.609 176.231 175.900 -0.463 0.000 1.113 248 Y CA -0.666 57.005 58.100 -0.715 0.000 1.240 248 Y CB -0.049 38.093 38.460 -0.531 0.000 1.268 248 Y HN 0.324 nan 8.280 nan 0.000 0.510 249 A N 1.613 124.125 122.820 -0.513 0.000 2.258 249 A HA 0.485 4.806 4.320 0.001 0.000 0.316 249 A C 0.565 178.062 177.584 -0.146 0.000 1.279 249 A CA -0.558 51.348 52.037 -0.217 0.000 0.876 249 A CB 0.294 19.194 19.000 -0.167 0.000 1.170 249 A HN 0.543 nan 8.150 nan 0.000 0.520 250 I N 2.657 123.167 120.570 -0.100 0.000 2.394 250 I HA 0.024 4.194 4.170 0.001 0.000 0.251 250 I C 1.324 177.463 176.117 0.037 0.000 1.136 250 I CA 1.458 62.695 61.300 -0.106 0.000 1.425 250 I CB 0.158 38.099 38.000 -0.098 0.000 1.079 250 I HN 0.605 nan 8.210 nan 0.000 0.425 251 G N 0.363 109.199 108.800 0.061 0.000 2.388 251 G HA2 0.542 4.503 3.960 0.001 0.000 0.330 251 G HA3 0.542 4.503 3.960 0.001 0.000 0.330 251 G C -1.638 173.262 174.900 -0.000 0.000 1.142 251 G CA -0.400 44.723 45.100 0.039 0.000 0.908 251 G HN 0.057 nan 8.290 nan 0.000 0.473 252 L N 1.515 122.643 121.223 -0.159 0.000 2.362 252 L HA 0.770 5.110 4.340 0.001 0.000 0.275 252 L C 0.416 177.235 176.870 -0.086 0.000 0.998 252 L CA -0.433 54.226 54.840 -0.301 0.000 0.820 252 L CB 2.291 43.874 42.059 -0.795 0.000 1.270 252 L HN 0.583 nan 8.230 nan 0.000 0.415 253 G N 4.886 113.683 108.800 -0.005 0.000 3.678 253 G HA2 0.542 4.502 3.960 0.001 0.000 0.344 253 G HA3 0.542 4.502 3.960 0.001 0.000 0.344 253 G C -2.963 172.021 174.900 0.139 0.000 1.450 253 G CA -0.937 44.248 45.100 0.142 0.000 1.078 253 G HN 0.364 nan 8.290 nan 0.000 0.474 254 P HA 0.224 nan 4.420 nan 0.000 0.281 254 P C -0.402 176.675 177.300 -0.371 0.000 1.264 254 P CA -0.681 62.395 63.100 -0.039 0.000 0.824 254 P CB 1.581 33.246 31.700 -0.057 0.000 1.092 255 D N 0.447 120.504 120.400 -0.572 0.000 2.493 255 D HA -0.098 4.543 4.640 0.001 0.000 0.240 255 D C 0.995 177.066 176.300 -0.382 0.000 1.142 255 D CA 0.298 53.839 54.000 -0.764 0.000 0.872 255 D CB 0.432 40.957 40.800 -0.457 0.000 1.173 255 D HN 0.417 nan 8.370 nan 0.000 0.467 256 Y N 1.427 121.519 120.300 -0.347 0.000 2.333 256 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 256 Y C 2.150 178.000 175.900 -0.083 0.000 1.144 256 Y CA 1.477 59.481 58.100 -0.159 0.000 1.228 256 Y CB -0.816 37.565 38.460 -0.132 0.000 0.985 256 Y HN 0.322 nan 8.280 nan 0.000 0.542 257 T N -3.335 110.772 114.554 -0.746 0.000 3.072 257 T HA -0.089 4.261 4.350 0.001 0.000 0.266 257 T C 0.979 175.540 174.700 -0.231 0.000 1.127 257 T CA 1.034 62.806 62.100 -0.546 0.000 1.107 257 T CB -0.389 68.118 68.868 -0.603 0.000 0.910 257 T HN 0.367 nan 8.240 nan 0.000 0.513 258 D N 0.814 121.102 120.400 -0.187 0.000 2.349 258 D HA 0.212 4.853 4.640 0.001 0.000 0.215 258 D C 0.459 176.735 176.300 -0.040 0.000 1.016 258 D CA 0.130 54.065 54.000 -0.109 0.000 0.870 258 D CB 0.061 40.787 40.800 -0.124 0.000 0.917 258 D HN 0.437 nan 8.370 nan 0.000 0.524 259 L N 1.321 122.558 121.223 0.023 0.000 2.305 259 L HA 0.229 4.569 4.340 0.001 0.000 0.281 259 L C 0.919 177.878 176.870 0.148 0.000 1.085 259 L CA -0.169 54.738 54.840 0.112 0.000 0.813 259 L CB 1.244 43.440 42.059 0.229 0.000 1.157 259 L HN -0.054 nan 8.230 nan 0.000 0.436 260 T N -2.085 112.436 114.554 -0.055 0.000 2.927 260 T HA 0.222 4.573 4.350 0.001 0.000 0.286 260 T C 0.676 174.896 174.700 -0.800 0.000 1.040 260 T CA -0.772 61.136 62.100 -0.320 0.000 1.010 260 T CB 1.943 70.709 68.868 -0.171 0.000 1.177 260 T HN 0.638 nan 8.240 nan 0.000 0.546 261 E N 0.060 119.611 120.200 -1.082 0.000 2.106 261 E HA -0.217 4.134 4.350 0.001 0.000 0.192 261 E C 2.057 178.522 176.600 -0.225 0.000 0.984 261 E CA 1.585 57.535 56.400 -0.751 0.000 0.806 261 E CB -0.009 29.428 29.700 -0.438 0.000 0.750 261 E HN 0.804 nan 8.360 nan 0.000 0.458 262 Q N 0.537 120.219 119.800 -0.197 0.000 2.137 262 Q HA -0.149 4.191 4.340 0.001 0.000 0.198 262 Q C 1.694 177.712 176.000 0.029 0.000 0.960 262 Q CA 1.672 57.426 55.803 -0.082 0.000 0.847 262 Q CB -0.397 28.287 28.738 -0.091 0.000 0.915 262 Q HN 0.164 nan 8.270 nan 0.000 0.448 263 N N 0.452 119.154 118.700 0.003 0.000 2.300 263 N HA -0.092 4.649 4.740 0.001 0.000 0.179 263 N C 1.359 176.935 175.510 0.109 0.000 1.016 263 N CA 1.785 54.885 53.050 0.084 0.000 0.876 263 N CB -0.868 37.648 38.487 0.049 0.000 0.979 263 N HN 0.206 nan 8.380 nan 0.000 0.432 264 T N 0.098 114.689 114.554 0.062 0.000 2.684 264 T HA -0.143 4.208 4.350 0.001 0.000 0.267 264 T C 1.350 176.061 174.700 0.017 0.000 1.036 264 T CA 1.807 63.942 62.100 0.058 0.000 1.148 264 T CB -0.596 68.345 68.868 0.121 0.000 0.863 264 T HN 0.355 nan 8.240 nan 0.000 0.436 265 H N -0.150 118.928 119.070 0.013 0.000 2.319 265 H HA -0.099 4.458 4.556 0.001 0.000 0.297 265 H C 2.262 177.662 175.328 0.120 0.000 1.097 265 H CA 1.929 58.038 56.048 0.101 0.000 1.285 265 H CB -0.443 29.456 29.762 0.228 0.000 1.368 265 H HN 0.420 nan 8.280 nan 0.000 0.495 266 H N 0.269 119.434 119.070 0.158 0.000 2.319 266 H HA -0.091 4.465 4.556 0.001 0.000 0.299 266 H C 2.098 177.478 175.328 0.087 0.000 1.092 266 H CA 1.716 57.833 56.048 0.115 0.000 1.302 266 H CB -0.447 29.371 29.762 0.092 0.000 1.373 266 H HN 0.258 nan 8.280 nan 0.000 0.497 267 L N -0.147 121.075 121.223 -0.003 0.000 2.083 267 L HA -0.156 4.185 4.340 0.001 0.000 0.209 267 L C 2.473 179.331 176.870 -0.020 0.000 1.083 267 L CA 1.143 56.004 54.840 0.034 0.000 0.752 267 L CB -0.350 41.724 42.059 0.024 0.000 0.899 267 L HN 0.165 nan 8.230 nan 0.000 0.433 268 K N -0.079 120.164 120.400 -0.260 0.000 2.097 268 K HA -0.135 4.186 4.320 0.001 0.000 0.205 268 K C 1.604 177.972 176.600 -0.387 0.000 1.050 268 K CA 1.129 57.050 56.287 -0.609 0.000 0.938 268 K CB -0.429 31.120 32.500 -1.585 0.000 0.718 268 K HN 0.292 nan 8.250 nan 0.000 0.442 269 D N 0.771 121.109 120.400 -0.103 0.000 2.219 269 D HA -0.065 4.575 4.640 0.001 0.000 0.205 269 D C 1.736 178.031 176.300 -0.008 0.000 0.970 269 D CA 0.598 54.667 54.000 0.115 0.000 0.851 269 D CB 0.076 41.007 40.800 0.219 0.000 0.943 269 D HN 0.137 nan 8.370 nan 0.000 0.488 270 L N -0.869 120.269 121.223 -0.142 0.000 2.554 270 L HA 0.164 4.504 4.340 0.001 0.000 0.226 270 L C 1.547 178.194 176.870 -0.371 0.000 1.137 270 L CA 0.510 55.205 54.840 -0.243 0.000 0.863 270 L CB 0.214 42.099 42.059 -0.289 0.000 0.985 270 L HN 0.142 nan 8.230 nan 0.000 0.451 271 G N -1.161 107.472 108.800 -0.278 0.000 2.192 271 G HA2 -0.238 3.722 3.960 0.001 0.000 0.193 271 G HA3 -0.238 3.722 3.960 0.001 0.000 0.193 271 G C 0.080 174.721 174.900 -0.432 0.000 0.999 271 G CA -0.720 44.196 45.100 -0.306 0.000 0.659 271 G HN 0.058 nan 8.290 nan 0.000 0.503 272 F N 1.271 121.081 119.950 -0.234 0.000 2.471 272 F HA 0.559 5.087 4.527 0.001 0.000 0.353 272 F C 1.383 177.050 175.800 -0.222 0.000 1.113 272 F CA -0.602 57.255 58.000 -0.239 0.000 1.262 272 F CB 0.610 39.484 39.000 -0.209 0.000 1.146 272 F HN -0.021 nan 8.300 nan 0.000 0.578 273 I N 3.534 124.110 120.570 0.010 0.000 2.416 273 I HA 0.182 4.352 4.170 0.001 0.000 0.288 273 I C -0.585 175.420 176.117 -0.187 0.000 1.051 273 I CA -0.346 60.888 61.300 -0.110 0.000 1.375 273 I CB 0.622 38.520 38.000 -0.170 0.000 1.407 273 I HN 0.123 nan 8.210 nan 0.000 0.516 274 V N 6.523 126.322 119.914 -0.191 0.000 2.357 274 V HA 0.295 4.415 4.120 0.001 0.000 0.284 274 V C -0.508 175.584 176.094 -0.003 0.000 1.018 274 V CA -0.545 61.688 62.300 -0.112 0.000 0.841 274 V CB 0.919 32.712 31.823 -0.050 0.000 0.991 274 V HN 0.655 nan 8.190 nan 0.000 0.437 275 H N 5.686 124.815 119.070 0.099 0.000 2.791 275 H HA 0.327 4.884 4.556 0.001 0.000 0.272 275 H C -2.597 172.877 175.328 0.242 0.000 1.188 275 H CA -1.949 54.165 56.048 0.110 0.000 1.436 275 H CB 1.981 31.753 29.762 0.018 0.000 1.467 275 H HN 0.473 nan 8.280 nan 0.000 0.500 276 P HA -0.021 nan 4.420 nan 0.000 0.274 276 P C -0.854 176.616 177.300 0.283 0.000 1.231 276 P CA -0.018 63.199 63.100 0.196 0.000 0.790 276 P CB 1.101 32.872 31.700 0.119 0.000 0.951 277 Y N -1.508 118.849 120.300 0.094 0.000 2.675 277 Y HA 0.640 5.191 4.550 0.001 0.000 0.328 277 Y C -0.052 175.886 175.900 0.062 0.000 1.092 277 Y CA -1.225 56.840 58.100 -0.058 0.000 1.190 277 Y CB -0.147 38.032 38.460 -0.470 0.000 1.350 277 Y HN 0.121 nan 8.280 nan 0.000 0.525 278 T N 2.477 117.118 114.554 0.146 0.000 2.752 278 T HA 0.394 4.745 4.350 0.001 0.000 0.295 278 T C -0.547 174.064 174.700 -0.150 0.000 0.923 278 T CA -0.482 61.573 62.100 -0.075 0.000 1.112 278 T CB 0.089 68.767 68.868 -0.317 0.000 0.884 278 T HN 0.512 nan 8.240 nan 0.000 0.525 279 V N 4.979 124.710 119.914 -0.305 0.000 2.328 279 V HA 0.316 4.437 4.120 0.001 0.000 0.278 279 V C 0.539 176.472 176.094 -0.269 0.000 1.021 279 V CA -0.736 61.243 62.300 -0.535 0.000 0.838 279 V CB 0.992 32.464 31.823 -0.585 0.000 0.999 279 V HN 0.802 nan 8.190 nan 0.000 0.447 280 N N 2.156 120.753 118.700 -0.172 0.000 2.181 280 N HA 0.119 4.860 4.740 0.001 0.000 0.207 280 N C 0.152 175.641 175.510 -0.035 0.000 1.182 280 N CA -0.029 53.044 53.050 0.039 0.000 0.893 280 N CB 1.085 39.702 38.487 0.216 0.000 1.032 280 N HN 0.603 nan 8.380 nan 0.000 0.513 281 E N 0.648 120.783 120.200 -0.109 0.000 2.183 281 E HA 0.260 4.611 4.350 0.001 0.000 0.271 281 E C 0.551 177.098 176.600 -0.089 0.000 0.919 281 E CA -0.391 55.952 56.400 -0.096 0.000 0.781 281 E CB 2.196 31.854 29.700 -0.070 0.000 1.140 281 E HN -0.062 nan 8.360 nan 0.000 0.402 282 K N 1.260 121.621 120.400 -0.065 0.000 2.103 282 K HA -0.164 4.156 4.320 0.001 0.000 0.207 282 K C 1.751 178.317 176.600 -0.056 0.000 1.048 282 K CA 1.458 57.717 56.287 -0.047 0.000 0.930 282 K CB -0.015 32.458 32.500 -0.044 0.000 0.716 282 K HN 0.501 nan 8.250 nan 0.000 0.444 283 A N 2.061 124.848 122.820 -0.055 0.000 1.902 283 A HA -0.203 4.117 4.320 0.001 0.000 0.217 283 A C 1.704 179.248 177.584 -0.067 0.000 1.181 283 A CA 1.808 53.815 52.037 -0.050 0.000 0.623 283 A CB -0.312 18.670 19.000 -0.030 0.000 0.818 283 A HN 0.229 nan 8.150 nan 0.000 0.443 284 D N -0.484 119.866 120.400 -0.083 0.000 2.123 284 D HA -0.109 4.532 4.640 0.001 0.000 0.200 284 D C 2.040 178.246 176.300 -0.156 0.000 0.976 284 D CA 1.347 55.277 54.000 -0.117 0.000 0.831 284 D CB -0.310 40.381 40.800 -0.183 0.000 0.974 284 D HN 0.482 nan 8.370 nan 0.000 0.469 285 M N 0.257 119.781 119.600 -0.128 0.000 2.065 285 M HA -0.183 4.298 4.480 0.001 0.000 0.259 285 M C 2.296 178.557 176.300 -0.065 0.000 1.069 285 M CA 1.105 56.379 55.300 -0.044 0.000 1.110 285 M CB -0.243 32.412 32.600 0.092 0.000 1.328 285 M HN 0.001 nan 8.290 nan 0.000 0.405 286 L N 0.150 121.313 121.223 -0.099 0.000 2.046 286 L HA -0.172 4.168 4.340 0.001 0.000 0.208 286 L C 2.520 179.303 176.870 -0.146 0.000 1.077 286 L CA 1.823 56.587 54.840 -0.126 0.000 0.747 286 L CB -0.575 41.427 42.059 -0.095 0.000 0.896 286 L HN 0.184 nan 8.230 nan 0.000 0.432 287 R N -0.763 119.628 120.500 -0.181 0.000 2.073 287 R HA -0.160 4.180 4.340 0.001 0.000 0.234 287 R C 2.245 178.179 176.300 -0.612 0.000 1.134 287 R CA 1.964 57.874 56.100 -0.316 0.000 0.952 287 R CB -0.354 29.777 30.300 -0.283 0.000 0.850 287 R HN 0.427 nan 8.270 nan 0.000 0.433 288 L N 0.288 121.238 121.223 -0.455 0.000 2.109 288 L HA -0.112 4.229 4.340 0.001 0.000 0.207 288 L C 2.071 178.908 176.870 -0.055 0.000 1.086 288 L CA 1.441 56.077 54.840 -0.340 0.000 0.760 288 L CB -0.547 41.444 42.059 -0.114 0.000 0.910 288 L HN 0.333 nan 8.230 nan 0.000 0.437 289 N N 0.059 118.721 118.700 -0.062 0.000 2.149 289 N HA -0.204 4.536 4.740 0.001 0.000 0.188 289 N C 1.717 177.333 175.510 0.177 0.000 1.019 289 N CA 1.093 54.128 53.050 -0.026 0.000 0.857 289 N CB 0.004 38.200 38.487 -0.484 0.000 0.997 289 N HN 0.342 nan 8.380 nan 0.000 0.426 290 K N -0.038 120.417 120.400 0.091 0.000 2.217 290 K HA -0.081 4.240 4.320 0.001 0.000 0.202 290 K C 1.390 178.220 176.600 0.383 0.000 1.051 290 K CA 0.687 57.095 56.287 0.202 0.000 0.952 290 K CB -0.018 32.556 32.500 0.124 0.000 0.736 290 K HN 0.230 nan 8.250 nan 0.000 0.453 291 Y N 0.251 120.679 120.300 0.213 0.000 2.256 291 Y HA -0.101 4.450 4.550 0.001 0.000 0.288 291 Y C 1.794 177.846 175.900 0.253 0.000 1.155 291 Y CA 1.214 59.467 58.100 0.255 0.000 1.203 291 Y CB -0.532 38.040 38.460 0.188 0.000 0.980 291 Y HN 0.319 nan 8.280 nan 0.000 0.530 292 G N -0.405 108.633 108.800 0.398 0.000 2.151 292 G HA2 -0.147 3.814 3.960 0.001 0.000 0.156 292 G HA3 -0.147 3.814 3.960 0.001 0.000 0.156 292 G C 0.088 175.088 174.900 0.166 0.000 1.017 292 G CA -0.071 45.198 45.100 0.282 0.000 0.686 292 G HN 0.442 nan 8.290 nan 0.000 0.503 293 V N -2.237 117.840 119.914 0.272 0.000 3.237 293 V HA 0.616 4.737 4.120 0.001 0.000 0.305 293 V C 0.922 177.232 176.094 0.360 0.000 1.096 293 V CA 1.087 63.538 62.300 0.252 0.000 1.130 293 V CB 1.105 33.080 31.823 0.253 0.000 1.048 293 V HN 0.115 nan 8.190 nan 0.000 0.484 294 D N 1.109 121.707 120.400 0.331 0.000 2.398 294 D HA 0.517 5.158 4.640 0.001 0.000 0.210 294 D C 0.562 177.165 176.300 0.504 0.000 1.094 294 D CA 1.189 55.396 54.000 0.345 0.000 0.839 294 D CB 0.725 41.666 40.800 0.234 0.000 0.963 294 D HN 1.244 nan 8.370 nan 0.000 0.506 295 G N -0.322 108.782 108.800 0.507 0.000 2.336 295 G HA2 0.381 4.341 3.960 0.001 0.000 0.300 295 G HA3 0.381 4.341 3.960 0.001 0.000 0.300 295 G C -1.697 173.170 174.900 -0.056 0.000 1.375 295 G CA -0.391 44.859 45.100 0.251 0.000 0.885 295 G HN 0.394 nan 8.290 nan 0.000 0.599 296 V N -2.395 117.242 119.914 -0.462 0.000 2.962 296 V HA 0.878 4.998 4.120 0.001 0.000 0.313 296 V C -0.553 175.243 176.094 -0.497 0.000 1.099 296 V CA -1.489 60.530 62.300 -0.468 0.000 0.971 296 V CB 1.736 33.160 31.823 -0.665 0.000 1.028 296 V HN 0.838 nan 8.190 nan 0.000 0.430 297 F N 1.893 121.655 119.950 -0.315 0.000 2.472 297 F HA 0.634 5.161 4.527 0.001 0.000 0.364 297 F C 0.878 176.492 175.800 -0.310 0.000 1.090 297 F CA 0.542 58.376 58.000 -0.276 0.000 1.188 297 F CB 1.340 40.216 39.000 -0.206 0.000 1.105 297 F HN 0.813 nan 8.300 nan 0.000 0.536 298 T N 2.371 116.864 114.554 -0.101 0.000 2.909 298 T HA 0.268 4.618 4.350 0.001 0.000 0.299 298 T C 0.532 175.165 174.700 -0.112 0.000 1.073 298 T CA -0.843 61.178 62.100 -0.132 0.000 0.999 298 T CB 0.980 69.759 68.868 -0.148 0.000 1.098 298 T HN 0.472 nan 8.240 nan 0.000 0.477 299 N N 1.807 120.378 118.700 -0.214 0.000 2.467 299 N HA 0.158 4.899 4.740 0.001 0.000 0.184 299 N C -0.677 174.245 175.510 -0.981 0.000 1.106 299 N CA 0.466 53.190 53.050 -0.544 0.000 0.892 299 N CB -0.001 38.074 38.487 -0.687 0.000 0.969 299 N HN 0.506 nan 8.380 nan 0.000 0.454 300 F N -0.357 119.460 119.950 -0.221 0.000 2.660 300 F HA 0.458 4.985 4.527 0.001 0.000 0.352 300 F C 1.042 176.806 175.800 -0.060 0.000 1.257 300 F CA -0.987 56.871 58.000 -0.236 0.000 1.200 300 F CB 0.543 39.420 39.000 -0.204 0.000 1.473 300 F HN -0.152 nan 8.300 nan 0.000 0.561 301 A N 0.596 123.455 122.820 0.064 0.000 1.933 301 A HA -0.218 4.102 4.320 0.001 0.000 0.218 301 A C 2.135 179.811 177.584 0.152 0.000 1.175 301 A CA 2.223 54.323 52.037 0.104 0.000 0.628 301 A CB -0.437 18.599 19.000 0.060 0.000 0.814 301 A HN 0.621 nan 8.150 nan 0.000 0.444 302 D N 0.279 120.791 120.400 0.186 0.000 2.123 302 D HA -0.213 4.427 4.640 0.001 0.000 0.196 302 D C 1.638 178.016 176.300 0.129 0.000 0.992 302 D CA 1.737 55.830 54.000 0.155 0.000 0.833 302 D CB -0.626 40.283 40.800 0.183 0.000 0.954 302 D HN 0.489 nan 8.370 nan 0.000 0.455 303 K N -0.859 119.642 120.400 0.168 0.000 2.063 303 K HA -0.194 4.127 4.320 0.001 0.000 0.208 303 K C 2.243 178.906 176.600 0.106 0.000 1.048 303 K CA 1.276 57.631 56.287 0.113 0.000 0.928 303 K CB -0.404 32.160 32.500 0.105 0.000 0.713 303 K HN 0.174 nan 8.250 nan 0.000 0.442 304 Y N 2.044 122.340 120.300 -0.006 0.000 2.263 304 Y HA -0.134 4.416 4.550 0.001 0.000 0.292 304 Y C 1.793 177.663 175.900 -0.051 0.000 1.130 304 Y CA 1.400 59.469 58.100 -0.051 0.000 1.179 304 Y CB 0.094 38.520 38.460 -0.056 0.000 0.998 304 Y HN -0.101 nan 8.280 nan 0.000 0.532 305 K N 0.009 120.380 120.400 -0.049 0.000 2.148 305 K HA -0.161 4.160 4.320 0.001 0.000 0.204 305 K C 1.937 178.467 176.600 -0.117 0.000 1.050 305 K CA 1.610 57.827 56.287 -0.116 0.000 0.942 305 K CB -0.100 32.388 32.500 -0.019 0.000 0.724 305 K HN 0.396 nan 8.250 nan 0.000 0.446 306 E N 0.275 120.435 120.200 -0.066 0.000 2.077 306 E HA -0.171 4.179 4.350 0.001 0.000 0.193 306 E C 1.934 178.471 176.600 -0.106 0.000 0.989 306 E CA 1.177 57.540 56.400 -0.062 0.000 0.800 306 E CB 0.049 29.735 29.700 -0.024 0.000 0.746 306 E HN 0.026 nan 8.360 nan 0.000 0.452 307 V N 1.198 121.019 119.914 -0.155 0.000 2.358 307 V HA -0.254 3.867 4.120 0.001 0.000 0.246 307 V C 2.183 178.099 176.094 -0.296 0.000 1.047 307 V CA 1.505 63.681 62.300 -0.208 0.000 1.035 307 V CB -0.379 31.325 31.823 -0.198 0.000 0.658 307 V HN 0.271 nan 8.190 nan 0.000 0.452 308 I N -0.362 119.954 120.570 -0.422 0.000 2.151 308 I HA -0.310 3.861 4.170 0.001 0.000 0.243 308 I C 2.588 178.621 176.117 -0.140 0.000 1.080 308 I CA 1.769 62.865 61.300 -0.339 0.000 1.339 308 I CB -0.509 37.309 38.000 -0.304 0.000 1.039 308 I HN 0.259 nan 8.210 nan 0.000 0.409 309 K N 0.517 120.848 120.400 -0.114 0.000 2.063 309 K HA -0.218 4.103 4.320 0.001 0.000 0.208 309 K C 2.060 178.629 176.600 -0.052 0.000 1.048 309 K CA 1.689 57.939 56.287 -0.061 0.000 0.928 309 K CB -0.167 32.302 32.500 -0.051 0.000 0.713 309 K HN 0.415 nan 8.250 nan 0.000 0.442 310 E N 0.126 120.284 120.200 -0.071 0.000 2.046 310 E HA -0.047 4.304 4.350 0.001 0.000 0.190 310 E C 1.211 177.784 176.600 -0.045 0.000 0.982 310 E CA 0.636 57.004 56.400 -0.054 0.000 0.800 310 E CB -0.072 29.592 29.700 -0.060 0.000 0.756 310 E HN 0.281 nan 8.360 nan 0.000 0.449 311 G N 0.000 108.760 108.800 -0.067 0.000 5.446 311 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 311 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 311 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925